From 970675c2edc861e8d83b6285f7b8beb73d570ae8 Mon Sep 17 00:00:00 2001 From: Julian Melendez Date: Mon, 31 Aug 2026 17:43:43 -0400 Subject: [PATCH] Implement CMAP energy, force, and virial calculations using bicubic interpolation. Add unit tests and update the example to use ubiquitin. --- include/Bonded_struct.h | 3 +- include/CharmmParameters.h | 124 +- include/CmapSpline.h | 31 + include/CudaBondedForce.h | 4 +- src/CMakeLists.txt | 1 + src/CharmmPSF.cu | 16 +- src/CharmmParameters.cu | 164 +- src/CmapSpline.cpp | 232 ++ src/CudaBondedForce.cu | 491 +++- test/data/1ubq.crd | 1234 ++++++++ test/data/1ubq.psf | 4492 ++++++++++++++++++++++++++++++ test/unittests/CMakeLists.txt | 2 + test/unittests/unittest-cmap.cpp | 494 ++++ 13 files changed, 7233 insertions(+), 55 deletions(-) create mode 100644 include/CmapSpline.h create mode 100644 src/CmapSpline.cpp create mode 100644 test/data/1ubq.crd create mode 100644 test/data/1ubq.psf create mode 100644 test/unittests/unittest-cmap.cpp diff --git a/include/Bonded_struct.h b/include/Bonded_struct.h index b5acd41..1c821b6 100644 --- a/include/Bonded_struct.h +++ b/include/Bonded_struct.h @@ -129,7 +129,8 @@ struct dihelist_t { }; struct cmaplist_t { - int i1, j1, k1, l1, i2, j2, k2, l2, itype, ishift1, ishift2, ishift3; + int i1, j1, k1, l1, i2, j2, k2, l2, itype; + int ishift1, ishift2, ishift3, ishift4, ishift5, ishift6; }; struct xx14list_t { diff --git a/include/CharmmParameters.h b/include/CharmmParameters.h index 0d88f52..f5fc114 100644 --- a/include/CharmmParameters.h +++ b/include/CharmmParameters.h @@ -467,8 +467,6 @@ struct ImDihedralValues { /** * @brief Stores the two torsion keys that identify one CMAP interaction. * - * CMAP records are not currently parsed or packed by CharmmParameters; this - * value type is retained for the unfinished extension point. */ struct CmapKey { public: @@ -483,6 +481,30 @@ struct CmapKey { */ CmapKey(const DihedralKey &d1, const DihedralKey &d2) : dih1(d1), dih2(d2) {} + friend bool operator<(const CmapKey &lhs, const CmapKey &rhs) { + if (lhs.dih1 < rhs.dih1) + return true; + if (rhs.dih1 < lhs.dih1) + return false; + return lhs.dih2 < rhs.dih2; + } + + friend bool operator==(const CmapKey &lhs, const CmapKey &rhs) { + return lhs.dih1 == rhs.dih1 && lhs.dih2 == rhs.dih2; + } + + /** + * @brief Writes the two torsion keys that identify the CMAP interaction. + * + * @param[in,out] output Stream that receives the text. + * @param[in] ck CMAP key to write. + * @return `output` after the write. + */ + friend std::ostream &operator<<(std::ostream &output, const CmapKey &ck) { + output << ck.dih1 << ck.dih2; + return output; + } + public: /** Stores the first torsion key. */ DihedralKey dih1; @@ -490,6 +512,62 @@ struct CmapKey { DihedralKey dih2; }; +/** + * @brief Stores one CHARMM CMAP parameter record. + * + * A CMAP parameter consists of a 24 x 24 grid of energy correction values + * and 16 bicubic polynomial coefficients for each grid cell. + */ +struct CmapValues { +public: + static constexpr int gridSize = 24; + static constexpr std::size_t numValues = gridSize * gridSize; + static constexpr std::size_t coefficientsPerCell = 16; + static constexpr std::size_t numCoefficients = coefficientsPerCell * numValues; + + CmapValues(void) : values(), coeff() {} + + explicit CmapValues(const std::vector &values) + : values(values), coeff() {} + + CmapValues(const CmapValues &other) = default; + +public: + friend std::ostream &operator<<(std::ostream &output, const CmapValues &cv) { + output << "(gridSize : " << CmapValues::gridSize + << ", values : " << cv.values.size() + << ", coeff : " << cv.coeff.size() << ")\n"; + + if (cv.values.size() != CmapValues::numValues) + return output; + + for (int i = 0; i < CmapValues::gridSize; ++i) { + for (int j = 0; j < CmapValues::gridSize; ++j) + output << cv.values[i * CmapValues::gridSize + j] << " "; + output << "\n"; + } + + return output; + } + +public: + // Original CHARMM CMAP energy grid. + std::vector values; + + // 16 bicubic polynomial coefficients per grid cell. + // + // Cell (i,j) occupies: + // + // ((i * gridSize + j) * 16) ... + 15 + // + // and is evaluated as + // + // E(t,u) = sum_i sum_j c[i*4+j] t^i u^j + // + // with t,u in [0,1]. + std::vector coeff; +}; + /** * @brief Stores one atom type's CHARMM Lennard-Jones parameters. * @@ -618,7 +696,8 @@ class NBFixParameters { * nonterminal rows for a multi-term key use a negative multiplicity; * - improper dihedral: `[psi0_degrees, kPsi, 0, 1]` in * `[degree, kcal mol^-1 radian^-2, dimensionless, dimensionless]`; - * - CMAP: no rows in the current implementation. + * - CMAP: 16 bicubic polynomial coefficients per grid cell, + * stored as one float per row. * * `listVal` concatenates zero-based PSF atom-index rows. Bond and * Urey-Bradley rows are `[i, j, type, 13]`; angle rows are @@ -854,6 +933,21 @@ class CharmmParameters { */ const std::map &getImproperParams(void) const; + /** + * @brief Returns the parsed CMAP parameter map. + * + * Each key identifies the two canonical dihedrals defining the CMAP + * interaction and maps to its square energy grid. + * + * @return Borrowed const reference to the map owned by this object. + * CMAP energy values are stored in kcal mol^-1 in row-major order. + * + * @note The reference aliases this object and remains valid only while the + * object is alive and has not been assigned from or moved. Later successful + * reads are observable through the same map. + */ + const std::map &getCmapParams(void) const; + /** * @brief Returns the parsed regular Lennard-Jones parameter map. * @@ -1052,6 +1146,27 @@ class CharmmParameters { const std::string &line, const std::string &fileName, const std::size_t lineNumber); + /** + * @brief Parses one CMAP header and its associated grid values. + * + * @param[in] tokens Nine normalized CMAP header tokens containing two + * torsion keys followed by the grid size. + * @param[in,out] prmFile Parameter file stream used to read the CMAP grid. + * @param[in] line Normalized CMAP header text used in diagnostics. + * @param[in] fileName Source path used in diagnostics. + * @param[in,out] lineNumber One-based source line number, updated as CMAP + * grid lines are consumed. + * + * @throws ApoCharmmError with code `ApoCharmmErrorCode::Runtime` if the + * header, grid size, or grid values are invalid, or if the file ends before + * the complete grid is read. + * @post The CMAP grid is stored under its two canonical torsion keys. + */ + void parseCmapRecord( + const std::vector &tokens, std::ifstream &prmFile, + const std::string &line, const std::string &fileName, + std::size_t &lineNumber); + /** * @brief Parses and stores one normalized NONBONDED record. * @@ -1102,6 +1217,9 @@ class CharmmParameters { /** Stores one harmonic value for each canonical improper-dihedral key. */ std::map m_ImproperParams; + /** Stores one CMAP grid for each pair of torsion keys. */ + std::map m_CmapParams; + /** Stores canonical pair-specific NBFIX overrides. */ std::map, NBFixParameters> m_NbfixParams; diff --git a/include/CmapSpline.h b/include/CmapSpline.h new file mode 100644 index 0000000..9e698d6 --- /dev/null +++ b/include/CmapSpline.h @@ -0,0 +1,31 @@ +// BEGINLICENSE +// +// This file is part of apoCHARMM, which is distributed under the BSD 3-clause +// license, as described in the LICENSE file in the top level directory of this +// project. +// +// Author: Julian Melendez Delgado +// +// ENDLICENSE + +/** + * @file + * @brief Declares function for setting CMAP spline coefficients. + */ + +#pragma once + +#include + +/** + * @brief Generate bicubic coefficients for a periodic square CMAP grid. + * + * @param num Number of grid points per dimension. + * @param xm Number of periodic padding points added on each side. + * @param dx Angular spacing between grid points in degrees. + * @param grid Energy values in row-major order; must contain num * num values. + * @param coefficients Output containing 16 coefficients for each CMAP cell. + */ +void cmap_set_spline(const int num, const int xm, const double dx, + const std::vector &grid, + std::vector &coefficients); \ No newline at end of file diff --git a/include/CudaBondedForce.h b/include/CudaBondedForce.h index fa2304d..bc3a0d3 100644 --- a/include/CudaBondedForce.h +++ b/include/CudaBondedForce.h @@ -122,7 +122,7 @@ template class CudaBondedForce { cmaplist_t *cmaplist; int cmapcoef_len; - float2 *cmapcoef; + float *cmapcoef; std::shared_ptr> forceVal; std::shared_ptr bondedStream; @@ -150,7 +150,7 @@ template class CudaBondedForce { const int nanglecoef, const float2 *h_anglecoef, const int ndihecoef, const float4 *h_dihecoef, const int nimdihecoef, const float4 *h_imdihecoef, - const int ncmapcoef, const float2 *h_cmapcoef); + const int ncmapcoef, const float *h_cmapcoef); void setup_list(const int nbondlist, const bondlist_t *h_bondlist, const int nureyblist, const bondlist_t *h_ureyblist, diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 79d7acc..e0bbf5c 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -19,6 +19,7 @@ add_library(apoCHARMMlib ${apoCHARMM_SOURCE_DIR}/src/EnergyVirial.cpp ${apoCHARMM_SOURCE_DIR}/src/CudaEnergyVirial.cu ${apoCHARMM_SOURCE_DIR}/src/str_utils.cpp + ${apoCHARMM_SOURCE_DIR}/src/CmapSpline.cpp ${apoCHARMM_SOURCE_DIR}/src/cuda_utils.cu ${apoCHARMM_SOURCE_DIR}/src/CudaEMap.cu ${apoCHARMM_SOURCE_DIR}/src/CudaPMEDirectForce.cu diff --git a/src/CharmmPSF.cu b/src/CharmmPSF.cu index fbde2cb..5865998 100644 --- a/src/CharmmPSF.cu +++ b/src/CharmmPSF.cu @@ -819,21 +819,21 @@ void CharmmPSF::readCharmmPSF(const std::filesystem::path &filePath) { CrossTerm &crossTerm = m_CrossTerms[i]; crossTerm.iatom1 = ParsePsfAtomNumber(tokens[0], "CROSS-TERM", fileName, - lineNumber, m_NumAtoms); + lineNumber, m_NumAtoms) - 1; crossTerm.jatom1 = ParsePsfAtomNumber(tokens[1], "CROSS-TERM", fileName, - lineNumber, m_NumAtoms); + lineNumber, m_NumAtoms) - 1; crossTerm.katom1 = ParsePsfAtomNumber(tokens[2], "CROSS-TERM", fileName, - lineNumber, m_NumAtoms); + lineNumber, m_NumAtoms) - 1; crossTerm.latom1 = ParsePsfAtomNumber(tokens[3], "CROSS-TERM", fileName, - lineNumber, m_NumAtoms); + lineNumber, m_NumAtoms) - 1; crossTerm.iatom2 = ParsePsfAtomNumber(tokens[4], "CROSS-TERM", fileName, - lineNumber, m_NumAtoms); + lineNumber, m_NumAtoms) - 1; crossTerm.jatom2 = ParsePsfAtomNumber(tokens[5], "CROSS-TERM", fileName, - lineNumber, m_NumAtoms); + lineNumber, m_NumAtoms) - 1; crossTerm.katom2 = ParsePsfAtomNumber(tokens[6], "CROSS-TERM", fileName, - lineNumber, m_NumAtoms); + lineNumber, m_NumAtoms) - 1; crossTerm.latom2 = ParsePsfAtomNumber(tokens[7], "CROSS-TERM", fileName, - lineNumber, m_NumAtoms); + lineNumber, m_NumAtoms) - 1; } return; diff --git a/src/CharmmParameters.cu b/src/CharmmParameters.cu index a804858..e1b5dd9 100644 --- a/src/CharmmParameters.cu +++ b/src/CharmmParameters.cu @@ -9,6 +9,7 @@ // ENDLICENSE #include "CharmmParameters.h" +#include "CmapSpline.h" #include "ApoCharmmError.h" #include "str_utils.h" @@ -53,8 +54,8 @@ std::string CleanPrmLine(const std::string &rawLine) { CharmmParameters::CharmmParameters(void) : m_BondParams(), m_UreybParams(), m_AngleParams(), m_DihedralParams(), - m_ImproperParams(), m_NbfixParams(), m_VdwParams(), m_Vdw14Params(), - m_PrmFilePaths() {} + m_ImproperParams(), m_CmapParams(), m_NbfixParams(), m_VdwParams(), + m_Vdw14Params(), m_PrmFilePaths() {} CharmmParameters::CharmmParameters(const std::filesystem::path &filePath) : CharmmParameters() { @@ -99,6 +100,11 @@ CharmmParameters::getImproperParams(void) const { return m_ImproperParams; } +const std::map & +CharmmParameters::getCmapParams(void) const { + return m_CmapParams; +} + const std::map & CharmmParameters::getVdwParams(void) const { return m_VdwParams; @@ -135,13 +141,14 @@ BondedParamsAndLists CharmmParameters::getBondedParamsAndLists( const std::vector &angles = psf->getAngles(); const std::vector &dihedrals = psf->getDihedrals(); const std::vector &impropers = psf->getImpropers(); - // const std::vector &cmaps = psf->getCrossTerms(); + const std::vector &cmaps = psf->getCrossTerms(); std::vector bondKeysPresent; std::vector ureybKeysPresent; std::vector angleKeysPresent; std::vector dihedralKeysPresent; std::vector improperKeysPresent; + std::vector cmapKeysPresent; for (int bond = 0; bond < psf->getNumBonds(); bond++) { std::string atom1 = atomTypes[bonds[bond].iatom]; @@ -406,19 +413,66 @@ BondedParamsAndLists CharmmParameters::getBondedParamsAndLists( listsSize.push_back(listVal.size() - listsSize[0] - listsSize[1] - listsSize[2] - listsSize[3]); - // CMAP are currently not being used - /* - for (int i = 0; i < psf->getNumCrossTerms(); ++i) { - auto cmap = cmaps[i]; - auto dihe1 = DihedralKey(atomTypes[cmap.iatom1], atomTypes[cmap.jatom1], - atomTypes[cmap.katom1], atomTypes[cmap.latom1]); - auto dihe2 = DihedralKey(atomTypes[cmap.iatom2], atomTypes[cmap.jatom2], - atomTypes[cmap.katom2], atomTypes[cmap.latom2]); - auto key = CmapKey(dihe1, dihe2); + for (int cmap = 0; cmap < psf->getNumCrossTerms(); cmap++) { + const CrossTerm &crossTerm = cmaps[cmap]; + + std::string atom1 = atomTypes[crossTerm.iatom1]; + std::string atom2 = atomTypes[crossTerm.jatom1]; + std::string atom3 = atomTypes[crossTerm.katom1]; + std::string atom4 = atomTypes[crossTerm.latom1]; + + const DihedralKey dihe1(atom1, atom2, atom3, atom4); + + atom1 = atomTypes[crossTerm.iatom2]; + atom2 = atomTypes[crossTerm.jatom2]; + atom3 = atomTypes[crossTerm.katom2]; + atom4 = atomTypes[crossTerm.latom2]; + + const DihedralKey dihe2(atom1, atom2, atom3, atom4); + const CmapKey key(dihe1, dihe2); + + const auto parameter = m_CmapParams.find(key); + + APOCHARMM_REQUIRE( + parameter != m_CmapParams.end(), ApoCharmmErrorCode::Runtime, + "CMAP parameters were not found for cross term " + std::to_string(cmap)); + + auto findResult = + std::find(cmapKeysPresent.begin(), cmapKeysPresent.end(), key); + + if (findResult == cmapKeysPresent.end()) { + cmapKeysPresent.push_back(key); + + const CmapValues &value = parameter->second; + + APOCHARMM_REQUIRE( + value.values.size() == CmapValues::numValues && + value.coeff.size() == CmapValues::numCoefficients, + ApoCharmmErrorCode::Runtime, + "CMAP coefficient data has an invalid size"); + + for (const double coefficient : value.coeff) + paramsVal.push_back({static_cast(coefficient)}); + } + + const int cmapType = static_cast(std::find(cmapKeysPresent.begin(), + cmapKeysPresent.end(), key) - cmapKeysPresent.begin()); + + listVal.push_back({crossTerm.iatom1, crossTerm.jatom1, + crossTerm.katom1, crossTerm.latom1, + crossTerm.iatom2, crossTerm.jatom2, + crossTerm.katom2, crossTerm.latom2, + cmapType, 13, 13, 13, 13, 13, 13 + }); } - */ - paramsSize.push_back(0); - listsSize.push_back(0); + + paramsSize.push_back( + static_cast(cmapKeysPresent.size() * CmapValues::numCoefficients)); + + listsSize.push_back( + listVal.size() - listsSize[0] - listsSize[1] - + listsSize[2] - listsSize[3] - listsSize[4]); + return BondedParamsAndLists(paramsSize, paramsVal, listsSize, listVal); } @@ -697,6 +751,9 @@ void CharmmParameters::readCharmmParameterFile( case Section::IMPROPERS: this->parseImproperRecord(tokens, line, fileName, lineNumber); break; + case Section::CMAP: + this->parseCmapRecord(tokens, prmFile, line, fileName, lineNumber); + break; case Section::NONBONDED: this->parseNonbondedRecord(tokens, line, fileName, lineNumber); break; @@ -705,7 +762,6 @@ void CharmmParameters::readCharmmParameterFile( break; case Section::NONE: case Section::ATOMS: - case Section::CMAP: case Section::HBOND: break; } @@ -842,6 +898,82 @@ void CharmmParameters::parseImproperRecord( return; } +void CharmmParameters::parseCmapRecord( + const std::vector &tokens, std::ifstream &prmFile, + const std::string &line, const std::string &fileName, + std::size_t &lineNumber) { + + APOCHARMM_REQUIRE(tokens.size() == 9, ApoCharmmErrorCode::Runtime, + "Invalid CMAP parameter record in file \"" + fileName + + "\" at line " + std::to_string(lineNumber) + ": " + line); + + const std::string valueContext = + GetPrmValueContext("CMAP", line, fileName, lineNumber); + + const int gridSize = + apo::parse_int(tokens[8], "grid size", valueContext); + + APOCHARMM_REQUIRE( + gridSize == CmapValues::gridSize, + ApoCharmmErrorCode::Runtime, + "Unsupported CMAP grid size in file \"" + fileName + + "\" at line " + std::to_string(lineNumber) + + ": expected " + std::to_string(CmapValues::gridSize) + + ", observed " + std::to_string(gridSize)); + + std::vector values; + values.reserve(CmapValues::numValues); + + while (values.size() < CmapValues::numValues) { + std::string cmapLine; + + APOCHARMM_REQUIRE( + static_cast(std::getline(prmFile, cmapLine)), + ApoCharmmErrorCode::Runtime, + "Unexpected end of file while reading CMAP parameter in file \"" + + fileName + "\" after line " + + std::to_string(lineNumber)); + + lineNumber++; + cmapLine = CleanPrmLine(cmapLine); + + if (cmapLine.empty() || cmapLine.front() == '*') + continue; + + const std::vector cmapTokens = apo::split(cmapLine); + + for (const std::string &token : cmapTokens) { + const double value = + apo::parse_double(token, "CMAP value", valueContext); + + values.push_back(value); + + APOCHARMM_REQUIRE( + values.size() <= CmapValues::numValues, + ApoCharmmErrorCode::Runtime, + "Too many CMAP values in file \"" + fileName + + "\" at line " + std::to_string(lineNumber)); + } + } + + const DihedralKey dihe1(tokens[0], tokens[1], tokens[2], tokens[3]); + const DihedralKey dihe2(tokens[4], tokens[5], tokens[6], tokens[7]); + const CmapKey key(dihe1, dihe2); + + CmapValues cmap(values); + + const double dx = 360.0 / static_cast(CmapValues::gridSize); + + // CHARMM uses xm = grid / 2. + const int xm = CmapValues::gridSize / 2; + + cmap_set_spline(CmapValues::gridSize, xm, dx, cmap.values, cmap.coeff); + + m_CmapParams.insert_or_assign(key, std::move(cmap)); + + return; +} + void CharmmParameters::parseNonbondedRecord( const std::vector &tokens, const std::string &line, const std::string &fileName, const std::size_t lineNumber) { diff --git a/src/CmapSpline.cpp b/src/CmapSpline.cpp new file mode 100644 index 0000000..06338c8 --- /dev/null +++ b/src/CmapSpline.cpp @@ -0,0 +1,232 @@ +// BEGINLICENSE +// +// This file is part of apoCHARMM, which is distributed under the BSD 3-clause +// license, as described in the LICENSE file in the top level directory of this +// project. +// +// Author: Julian Melendez Delgado +// +// ENDLICENSE + +#include "CmapSpline.h" + +#include +#include + +// Evaluate a 1D cubic spline and its first derivative using the +// precomputed second derivatives at the grid points. +static void cmap_spline_interp(const double xmin, const double dx, + const double *ya, const double *y2a, + const double x, double &y, double &y1) { + + const int inx = static_cast(std::floor((x - xmin) / dx)) + 1; + const double x1 = xmin + static_cast(inx) * dx; + const double x2 = xmin + static_cast(inx - 1) * dx; + + const double a = (x1 - x) / dx; + const double b = (x - x2) / dx; + + y = a * ya[inx - 1] + b * ya[inx] + ((a * a * a - a) * y2a[inx - 1] + + (b * b * b - b) * y2a[inx]) * (dx * dx) / 6.0; + + y1 = (ya[inx] - ya[inx - 1]) / dx - (3.0 * a * a - 1.0) * dx * + y2a[inx - 1] / 6.0 + (3.0 * b * b - 1.0) * dx * y2a[inx] / 6.0; +} + +// Solve for the second derivative at each point of a uniformly spaced +// natural cubic spline using the tridiagonal Thomas algorithm. +static void cmap_spline(const double dx, const double *y, const int n, + double *u, double *y2) { + y2[0] = 0.0; + u[0] = 0.0; + + const double dxinv = 1.0 / dx; + + // Forward elimination: compute c_i and d_i for M_i = c_i M_{i+1} + d_i. + for (int i = 1; i < n - 1; ++i) { + const double pinv = 1.0 / (y2[i - 1] + 4.0); + + y2[i] = -pinv; + + u[i] = ((6.0 * y[i + 1] - 12.0 * y[i] + 6.0 * y[i - 1]) * dxinv * + dxinv - u[i - 1]) * pinv; + } + + y2[n - 1] = 0.0; + + // Back substitution: solve M_i = c_i M_{i+1} + d_i, + // overwriting c_i in y2 with the second derivative M_i. + for (int i = n - 2; i >= 0; --i) + y2[i] = y2[i] * y2[i + 1] + u[i]; +} + +// Generate bicubic polynomial coefficients for a periodic CMAP. +// +// For every grid cell, 16 coefficients are stored: +// +// c[i * 4 + j] +// +// such that +// +// E(t,u) = sum_i sum_j c[i*4+j] * t^i * u^j +// +// where t and u are normalized coordinates in [0,1] within +// the grid cell. +void cmap_set_spline(const int num, const int xm, const double dx, + const std::vector &grid, + std::vector &coeff) { + + const int n = num + 2 * xm; + // 16 polynomial coefficients per grid cell. + coeff.resize(static_cast(num) * static_cast(num) * 16); + + // Periodically extended CMAP and spline work arrays for derivatives. + std::vector tgmap(static_cast(n) * n); + std::vector t2(static_cast(n) * n); + + std::vector u(n); + std::vector u2(n); + std::vector yytmp(n); + std::vector y1tmp(n); + + const double xmin = -180.0 - static_cast(xm) * dx; + + // Periodically extend the original CMAP grid. + for (int i = 0; i < n; ++i) { + const int ii = ((i + num - xm) % num + num) % num; + + for (int j = 0; j < n; ++j) { + const int jj = ((j + num - xm) % num + num) % num; + + tgmap[i * n + j] = grid[ii * num + jj]; + } + } + + // Compute spline second derivatives along the psi dimension. + for (int i = 0; i < n; ++i) { + cmap_spline(dx, &tgmap[i * n], n, u.data(), &t2[i * n]); + } + + // Temporary derivative grids. + std::vector dphi(static_cast(num) * num); + std::vector dpsi(static_cast(num) * num); + std::vector dphidpsi(static_cast(num) * num); + + // Generate the spline derivatives at every original CMAP grid point. + for (int i = xm; i < num + xm; ++i) { + const double phi = static_cast(i - xm) * dx - 180.0; + + for (int j = xm; j < num + xm; ++j) { + const double psi = static_cast(j - xm) * dx - 180.0; + + // At fixed psi, evaluate every phi row to obtain E and dE/dpsi + // as functions of phi. + for (int k = 0; k < n; ++k) { + cmap_spline_interp(xmin, dx, &tgmap[k * n], &t2[k * n], + psi, yytmp[k], y1tmp[k]); + } + + // Spline E(phi, psi) along phi at fixed psi, then evaluate the + // energy and dE/dphi at the current phi. + cmap_spline(dx, yytmp.data(), n, u.data(), u2.data()); + + double v; + double v1; + + cmap_spline_interp(xmin, dx, yytmp.data(), u2.data(), phi, v, v1); + + // Spline dE/dpsi along phi at fixed psi, then evaluate dE/dpsi + // and the mixed derivative d2E/(dphi dpsi) at the current phi. + cmap_spline(dx, y1tmp.data(), n, u.data(), u2.data()); + + double v2; + double v12; + + cmap_spline_interp(xmin, dx, y1tmp.data(), u2.data(), phi, v2, v12); + + const int ii = i - xm; + const int jj = j - xm; + + // Store the derivatives using the original CMAP grid indexing. + dphi[ii * num + jj] = v1; + dpsi[ii * num + jj] = v2; + dphidpsi[ii * num + jj] = v12; + } + } + + // Fixed bicubic Hermite transformation matrix. For each CMAP cell, + // it converts the four corner energies and their first and mixed + // derivatives into the cell's 16 polynomial coefficients. + // WT is shared by all cells and CMAP types; it is not a coefficient map. + static const int WT[16][16] = { + { 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0}, + {-3, 0, 0, 3, 0, 0, 0, 0, -2, 0, 0, -1, 0, 0, 0, 0}, + { 2, 0, 0, -2, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0}, + { 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0}, + { 0, 0, 0, 0, -3, 0, 0, 3, 0, 0, 0, 0, -2, 0, 0, -1}, + { 0, 0, 0, 0, 2, 0, 0, -2, 0, 0, 0, 0, 1, 0, 0, 1}, + {-3, 3, 0, 0, -2, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, -3, 3, 0, 0, -2, -1, 0, 0}, + { 9, -9, 9, -9, 6, 3, -3, -6, 6, -6, -3, 3, 4, 2, 1, 2}, + {-6, 6, -6, 6, -4, -2, 2, 4, -3, 3, 3, -3, -2, -1, -1, -2}, + { 2, -2, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 2, -2, 0, 0, 1, 1, 0, 0}, + {-6, 6, -6, 6, -3, -3, 3, 3, -4, 4, 2, -2, -2, -2, -1, -1}, + { 4, -4, 4, -4, 2, 2, -2, -2, 2, -2, -2, 2, 1, 1, 1, 1}}; + + // Build coefficients for each cell. + for (int i = 0; i < num; ++i) { + const int i1 = (i + 1) % num; + + for (int j = 0; j < num; ++j) { + const int j1 = (j + 1) % num; + + // Indices of the four grid points bounding this cell. + const int i00 = i * num + j; + const int i10 = i1 * num + j; + const int i01 = i * num + j1; + const int i11 = i1 * num + j1; + + const double f00 = grid[i00]; + const double f10 = grid[i10]; + const double f01 = grid[i01]; + const double f11 = grid[i11]; + + const double fx00 = dphi[i00] * dx; + const double fx10 = dphi[i10] * dx; + const double fx01 = dphi[i01] * dx; + const double fx11 = dphi[i11] * dx; + + const double fy00 = dpsi[i00] * dx; + const double fy10 = dpsi[i10] * dx; + const double fy01 = dpsi[i01] * dx; + const double fy11 = dpsi[i11] * dx; + + const double fxy00 = dphidpsi[i00] * dx * dx; + const double fxy10 = dphidpsi[i10] * dx * dx; + const double fxy01 = dphidpsi[i01] * dx * dx; + const double fxy11 = dphidpsi[i11] * dx * dx; + + // Bicubic constraints at the four cell corners: energy, normalized + // phi derivative, normalized psi derivative, and mixed derivative. + const double input[16] = {f00, f10, f11, f01, + fx00, fx10, fx11, fx01, + fy00, fy10, fy11, fy01, + fxy00, fxy10, fxy11, fxy01}; + + const std::size_t base = (static_cast(i) * num + j) * 16; + + // Generate this cell's 16 bicubic coefficients from its corner data. + for (int row = 0; row < 16; ++row) { + double value = 0.0; + for (int col = 0; col < 16; ++col) { + value += static_cast(WT[row][col]) * input[col]; + } + + coeff[base + row] = value; + } + } + } +} \ No newline at end of file diff --git a/src/CudaBondedForce.cu b/src/CudaBondedForce.cu index 81fd8bd..680135f 100644 --- a/src/CudaBondedForce.cu +++ b/src/CudaBondedForce.cu @@ -512,6 +512,86 @@ __forceinline__ __device__ void imdihe_pot(const float4 *dihecoef, } } +template +__forceinline__ __device__ void cmap_pot(const float *cmapcoef, + const int cmap_type, const T phi, + const T psi, T &dE_dphi, T &dE_dpsi, + double &e) { + + constexpr int n = 24; + constexpr int ncell = n * n; + constexpr int ncoef = 16; + + constexpr T xmin = (T)-180.0; + constexpr T dx = (T)15.0; + constexpr T inv_dx = (T)(1.0 / 15.0); + + // Convert angles to CMAP cell coordinates. + const T x = (phi - xmin) * inv_dx; + const T y = (psi - xmin) * inv_dx; + + const int ix = (int)floorf((float)x); + const int iy = (int)floorf((float)y); + + const T tx = x - (T)ix; + const T ty = y - (T)iy; + + // Periodic cell index. + const int i = ((ix % n) + n) % n; + const int j = ((iy % n) + n) % n; + + const int cell = i * n + j; + + // 16 bicubic polynomial coefficients. + const float *c = cmapcoef + (cmap_type * ncell + cell) * ncoef; + + // Coefficients for each power of ty. + const T a0 = c[0]; + const T a1 = c[4]; + const T a2 = c[8]; + const T a3 = c[12]; + + const T b0 = c[1]; + const T b1 = c[5]; + const T b2 = c[9]; + const T b3 = c[13]; + + const T c0 = c[2]; + const T c1 = c[6]; + const T c2 = c[10]; + const T c3 = c[14]; + + const T d0 = c[3]; + const T d1 = c[7]; + const T d2 = c[11]; + const T d3 = c[15]; + + // Cubic polynomials in x. + const T px0 = ((a3 * tx + a2) * tx + a1) * tx + a0; + const T px1 = ((b3 * tx + b2) * tx + b1) * tx + b0; + const T px2 = ((c3 * tx + c2) * tx + c1) * tx + c0; + const T px3 = ((d3 * tx + d2) * tx + d1) * tx + d0; + + // Energy: cubic in y whose coefficients are the cubic-in-x evaluations above. + if constexpr (calc_energy) { + e = (double)(((px3 * ty + px2) * ty + px1) * ty + px0); + } + + // dE/dx. + const T dx0 = (3.0 * a3 * tx + 2.0 * a2) * tx + a1; + const T dx1 = (3.0 * b3 * tx + 2.0 * b2) * tx + b1; + const T dx2 = (3.0 * c3 * tx + 2.0 * c2) * tx + c1; + const T dx3 = (3.0 * d3 * tx + 2.0 * d2) * tx + d1; + const T de_dx = ((dx3 * ty + dx2) * ty + dx1) * ty + dx0; + + // dE/dy. + const T de_dy = ((3.0 * px3 * ty + 2.0 * px2) * ty + px1); + + // Convert from normalized cell coordinates to degrees. + dE_dphi = de_dx * inv_dx; + dE_dpsi = de_dy * inv_dx; +} + template __device__ void calc_dihe_force_device( @@ -761,6 +841,336 @@ __global__ void calc_imdihe_force_kernel( } } +template +__device__ void calc_cmap_force_device( + const int pos, const cmaplist_t *__restrict__ cmaplist, + const float *__restrict__ cmapcoef, const float4 *__restrict__ xyzq, + const int stride, const CT boxx, const CT boxy, const CT boxz, + AT *__restrict__ force, double &epot, Virial_t *__restrict__ virial) { + + const int i1 = cmaplist[pos].i1; + const int j1 = cmaplist[pos].j1; + const int k1 = cmaplist[pos].k1; + const int l1 = cmaplist[pos].l1; + + const int i2 = cmaplist[pos].i2; + const int j2 = cmaplist[pos].j2; + const int k2 = cmaplist[pos].k2; + const int l2 = cmaplist[pos].l2; + + const int ic = cmaplist[pos].itype; + + const int ish1 = cmaplist[pos].ishift1; + const int jsh1 = cmaplist[pos].ishift2; + const int lsh1 = cmaplist[pos].ishift3; + const int ish2 = cmaplist[pos].ishift4; + const int jsh2 = cmaplist[pos].ishift5; + const int lsh2 = cmaplist[pos].ishift6; + + // Calculate shifts for the first dihedral. + CT ish1x, ish1y, ish1z; + calc_box_shift(ish1, boxx, boxy, boxz, ish1x, ish1y, ish1z); + CT jsh1x, jsh1y, jsh1z; + calc_box_shift(jsh1, boxx, boxy, boxz, jsh1x, jsh1y, jsh1z); + CT lsh1x, lsh1y, lsh1z; + calc_box_shift(lsh1, boxx, boxy, boxz, lsh1x, lsh1y, lsh1z); + + // Calculate shifts for the second dihedral. + CT ish2x, ish2y, ish2z; + calc_box_shift(ish2, boxx, boxy, boxz, ish2x, ish2y, ish2z); + CT jsh2x, jsh2y, jsh2z; + calc_box_shift(jsh2, boxx, boxy, boxz, jsh2x, jsh2y, jsh2z); + CT lsh2x, lsh2y, lsh2z; + calc_box_shift(lsh2, boxx, boxy, boxz, lsh2x, lsh2y, lsh2z); + + // First dihedral: i1-j1-k1-l1. + const CT fx1 = (xyzq[i1].x + ish1x) - (xyzq[j1].x + jsh1x); + const CT fy1 = (xyzq[i1].y + ish1y) - (xyzq[j1].y + jsh1y); + const CT fz1 = (xyzq[i1].z + ish1z) - (xyzq[j1].z + jsh1z); + + const CT gx1 = xyzq[j1].x + jsh1x - xyzq[k1].x; + const CT gy1 = xyzq[j1].y + jsh1y - xyzq[k1].y; + const CT gz1 = xyzq[j1].z + jsh1z - xyzq[k1].z; + + const CT hx1 = xyzq[l1].x + lsh1x - xyzq[k1].x; + const CT hy1 = xyzq[l1].y + lsh1y - xyzq[k1].y; + const CT hz1 = xyzq[l1].z + lsh1z - xyzq[k1].z; + + const CT ax1 = fy1 * gz1 - fz1 * gy1; + const CT ay1 = fz1 * gx1 - fx1 * gz1; + const CT az1 = fx1 * gy1 - fy1 * gx1; + + const CT bx1 = hy1 * gz1 - hz1 * gy1; + const CT by1 = hz1 * gx1 - hx1 * gz1; + const CT bz1 = hx1 * gy1 - hy1 * gx1; + + const CT ra21 = ax1 * ax1 + ay1 * ay1 + az1 * az1; + const CT rb21 = bx1 * bx1 + by1 * by1 + bz1 * bz1; + const CT rg1 = sqrtf(gx1 * gx1 + gy1 * gy1 + gz1 * gz1); + + const CT ra2r1 = 1.0f / ra21; + const CT rb2r1 = 1.0f / rb21; + const CT rabr1 = sqrtf(ra2r1 * rb2r1); + + const CT ct1 = (ax1 * bx1 + ay1 * by1 + az1 * bz1) * rabr1; + + const CT st1 = rg1 * rabr1 * (ax1 * hx1 + ay1 * hy1 + az1 * hz1); + + // Second dihedral: i2-j2-k2-l2. + const CT fx2 = (xyzq[i2].x + ish2x) - (xyzq[j2].x + jsh2x); + const CT fy2 = (xyzq[i2].y + ish2y) - (xyzq[j2].y + jsh2y); + const CT fz2 = (xyzq[i2].z + ish2z) - (xyzq[j2].z + jsh2z); + + const CT gx2 = xyzq[j2].x + jsh2x - xyzq[k2].x; + const CT gy2 = xyzq[j2].y + jsh2y - xyzq[k2].y; + const CT gz2 = xyzq[j2].z + jsh2z - xyzq[k2].z; + + const CT hx2 = xyzq[l2].x + lsh2x - xyzq[k2].x; + const CT hy2 = xyzq[l2].y + lsh2y - xyzq[k2].y; + const CT hz2 = xyzq[l2].z + lsh2z - xyzq[k2].z; + + const CT ax2 = fy2 * gz2 - fz2 * gy2; + const CT ay2 = fz2 * gx2 - fx2 * gz2; + const CT az2 = fx2 * gy2 - fy2 * gx2; + + const CT bx2 = hy2 * gz2 - hz2 * gy2; + const CT by2 = hz2 * gx2 - hx2 * gz2; + const CT bz2 = hx2 * gy2 - hy2 * gx2; + + const CT ra22 = ax2 * ax2 + ay2 * ay2 + az2 * az2; + const CT rb22 = bx2 * bx2 + by2 * by2 + bz2 * bz2; + const CT rg2 = sqrtf(gx2 * gx2 + gy2 * gy2 + gz2 * gz2); + + const CT ra2r2 = 1.0f / ra22; + const CT rb2r2 = 1.0f / rb22; + const CT rabr2 = sqrtf(ra2r2 * rb2r2); + + const CT ct2 = (ax2 * bx2 + ay2 * by2 + az2 * bz2) * rabr2; + const CT st2 = rg2 * rabr2 * (ax2 * hx2 + ay2 * hy2 + az2 * hz2); + + // Convert sin/cos to dihedral angles in degrees. + const CT pi = static_cast(3.14159265358979323846); + const CT phi1 = atan2f(st1, ct1) * (180.0 / pi); + const CT phi2 = atan2f(st2, ct2) * (180.0 / pi); + + CT dE_dphi; + CT dE_dpsi; + double e; + + cmap_pot(cmapcoef, ic, phi1, phi2, dE_dphi, dE_dpsi, e); + + if (calc_energy) + epot += e; + + // cmap_pot returns derivatives per degree, while the Cartesian dihedral + // derivatives are with respect to angles in radians. + const CT radians_to_degrees = (CT)180.0 / pi; + const CT df1 = dE_dphi * radians_to_degrees; + const CT df2 = dE_dpsi * radians_to_degrees; + + // Cartesian force contributions from the first dihedral. + const CT fg1 = fx1 * gx1 + fy1 * gy1 + fz1 * gz1; + const CT hg1 = hx1 * gx1 + hy1 * gy1 + hz1 * gz1; + const CT rgr1 = (CT)1.0 / rg1; + const CT ra2df1 = ra2r1 * df1; + const CT rb2df1 = rb2r1 * df1; + const CT fga1 = fg1 * ra2df1 * rgr1; + const CT hgb1 = hg1 * rb2df1 * rgr1; + const CT gaa1 = ra2df1 * rg1; + const CT gbb1 = rb2df1 * rg1; + + AT dfx1, dfy1, dfz1; + calc_component_force(-gaa1, ax1, ay1, az1, dfx1, dfy1, dfz1); + + AT dgx1, dgy1, dgz1; + calc_component_force(fga1, ax1, ay1, az1, -hgb1, bx1, by1, bz1, + dgx1, dgy1, dgz1); + + AT dhx1, dhy1, dhz1; + calc_component_force(gbb1, bx1, by1, bz1, dhx1, dhy1, dhz1); + + write_force(dfx1, dfy1, dfz1, i1, stride, force); + write_force(dgx1 - dfx1, dgy1 - dfy1, dgz1 - dfz1, j1, stride, force); + write_force(-dhx1 - dgx1, -dhy1 - dgy1, -dhz1 - dgz1, k1, stride, + force); + write_force(dhx1, dhy1, dhz1, l1, stride, force); + + // Cartesian force contributions from the second dihedral. + const CT fg2 = fx2 * gx2 + fy2 * gy2 + fz2 * gz2; + const CT hg2 = hx2 * gx2 + hy2 * gy2 + hz2 * gz2; + const CT rgr2 = (CT)1.0 / rg2; + const CT ra2df2 = ra2r2 * df2; + const CT rb2df2 = rb2r2 * df2; + const CT fga2 = fg2 * ra2df2 * rgr2; + const CT hgb2 = hg2 * rb2df2 * rgr2; + const CT gaa2 = ra2df2 * rg2; + const CT gbb2 = rb2df2 * rg2; + + AT dfx2, dfy2, dfz2; + calc_component_force(-gaa2, ax2, ay2, az2, dfx2, dfy2, dfz2); + + AT dgx2, dgy2, dgz2; + calc_component_force(fga2, ax2, ay2, az2, -hgb2, bx2, by2, bz2, + dgx2, dgy2, dgz2); + + AT dhx2, dhy2, dhz2; + calc_component_force(gbb2, bx2, by2, bz2, dhx2, dhy2, dhz2); + + write_force(dfx2, dfy2, dfz2, i2, stride, force); + write_force(dgx2 - dfx2, dgy2 - dfy2, dgz2 - dfz2, j2, stride, force); + write_force(-dhx2 - dgx2, -dhy2 - dgy2, -dhz2 - dgz2, k2, stride, force); + write_force(dhx2, dhy2, dhz2, l2, stride, force); + + // Store periodic-image virial corrections for both dihedrals. + if (calc_virial) { +#ifdef USE_DP_SFORCE + if (ish1 != 13) { + atomicAdd(&virial->sforce_dp[ish1][0], (double)(-gaa1 * ax1)); + atomicAdd(&virial->sforce_dp[ish1][1], (double)(-gaa1 * ay1)); + atomicAdd(&virial->sforce_dp[ish1][2], (double)(-gaa1 * az1)); + } + if (jsh1 != 13) { + atomicAdd(&virial->sforce_dp[jsh1][0], + (double)(fga1 * ax1 - hgb1 * bx1 + gaa1 * ax1)); + atomicAdd(&virial->sforce_dp[jsh1][1], + (double)(fga1 * ay1 - hgb1 * by1 + gaa1 * ay1)); + atomicAdd(&virial->sforce_dp[jsh1][2], + (double)(fga1 * az1 - hgb1 * bz1 + gaa1 * az1)); + } + if (lsh1 != 13) { + atomicAdd(&virial->sforce_dp[lsh1][0], (double)(gbb1 * bx1)); + atomicAdd(&virial->sforce_dp[lsh1][1], (double)(gbb1 * by1)); + atomicAdd(&virial->sforce_dp[lsh1][2], (double)(gbb1 * bz1)); + } + + if (ish2 != 13) { + atomicAdd(&virial->sforce_dp[ish2][0], (double)(-gaa2 * ax2)); + atomicAdd(&virial->sforce_dp[ish2][1], (double)(-gaa2 * ay2)); + atomicAdd(&virial->sforce_dp[ish2][2], (double)(-gaa2 * az2)); + } + if (jsh2 != 13) { + atomicAdd(&virial->sforce_dp[jsh2][0], + (double)(fga2 * ax2 - hgb2 * bx2 + gaa2 * ax2)); + atomicAdd(&virial->sforce_dp[jsh2][1], + (double)(fga2 * ay2 - hgb2 * by2 + gaa2 * ay2)); + atomicAdd(&virial->sforce_dp[jsh2][2], + (double)(fga2 * az2 - hgb2 * bz2 + gaa2 * az2)); + } + if (lsh2 != 13) { + atomicAdd(&virial->sforce_dp[lsh2][0], (double)(gbb2 * bx2)); + atomicAdd(&virial->sforce_dp[lsh2][1], (double)(gbb2 * by2)); + atomicAdd(&virial->sforce_dp[lsh2][2], (double)(gbb2 * bz2)); + } +#else + dfx1 /= CONVERT_TO_VIR; + dfy1 /= CONVERT_TO_VIR; + dfz1 /= CONVERT_TO_VIR; + dgx1 /= CONVERT_TO_VIR; + dgy1 /= CONVERT_TO_VIR; + dgz1 /= CONVERT_TO_VIR; + if (ish1 != 13) { + atomicAdd((unsigned long long int *)&virial->sforce_fp[ish1][0], + llitoulli(dfx1)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[ish1][1], + llitoulli(dfy1)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[ish1][2], + llitoulli(dfz1)); + } + if (jsh1 != 13) { + atomicAdd((unsigned long long int *)&virial->sforce_fp[jsh1][0], + llitoulli(dgx1 - dfx1)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[jsh1][1], + llitoulli(dgy1 - dfy1)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[jsh1][2], + llitoulli(dgz1 - dfz1)); + } + if (lsh1 != 13) { + dhx1 /= CONVERT_TO_VIR; + dhy1 /= CONVERT_TO_VIR; + dhz1 /= CONVERT_TO_VIR; + atomicAdd((unsigned long long int *)&virial->sforce_fp[lsh1][0], + llitoulli(dhx1)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[lsh1][1], + llitoulli(dhy1)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[lsh1][2], + llitoulli(dhz1)); + } + + dfx2 /= CONVERT_TO_VIR; + dfy2 /= CONVERT_TO_VIR; + dfz2 /= CONVERT_TO_VIR; + dgx2 /= CONVERT_TO_VIR; + dgy2 /= CONVERT_TO_VIR; + dgz2 /= CONVERT_TO_VIR; + if (ish2 != 13) { + atomicAdd((unsigned long long int *)&virial->sforce_fp[ish2][0], + llitoulli(dfx2)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[ish2][1], + llitoulli(dfy2)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[ish2][2], + llitoulli(dfz2)); + } + if (jsh2 != 13) { + atomicAdd((unsigned long long int *)&virial->sforce_fp[jsh2][0], + llitoulli(dgx2 - dfx2)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[jsh2][1], + llitoulli(dgy2 - dfy2)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[jsh2][2], + llitoulli(dgz2 - dfz2)); + } + if (lsh2 != 13) { + dhx2 /= CONVERT_TO_VIR; + dhy2 /= CONVERT_TO_VIR; + dhz2 /= CONVERT_TO_VIR; + atomicAdd((unsigned long long int *)&virial->sforce_fp[lsh2][0], + llitoulli(dhx2)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[lsh2][1], + llitoulli(dhy2)); + atomicAdd((unsigned long long int *)&virial->sforce_fp[lsh2][2], + llitoulli(dhz2)); + } +#endif + } +} + +// +// cmapcoef contains flattened 24x24 CMAP grids. +// Each grid has 576 consecutive float values. +// +// Grid for cmapType: +// cmapcoef[cmapType * 576 ... cmapType * 576 + 575] +// +// cmapType is stored in cmaplist.itype. +// +template +__global__ void calc_cmap_force_kernel( + const int ncmaplist, const cmaplist_t *__restrict__ cmaplist, + const float *__restrict__ cmapcoef, + const float4 *__restrict__ xyzq, const int stride, + const CT boxx, const CT boxy, const CT boxz, + AT *__restrict__ force, double *__restrict__ energy_cmap, + Virial_t *__restrict__ virial) { + extern __shared__ double sh_epot[]; + + int pos = threadIdx.x + blockIdx.x * blockDim.x; + + double epot; + if (calc_energy) + epot = 0.0; + + while (pos < ncmaplist) { + calc_cmap_force_device( + pos, cmaplist, cmapcoef, xyzq, stride, boxx, boxy, boxz, + (AT *)force, epot, virial); + + pos += blockDim.x * gridDim.x; + } + + if (calc_energy) { + reduce_energy(epot, sh_epot, energy_cmap); + } +} + /* template __global__ void calc_all_forces_kernel() { @@ -839,6 +1249,9 @@ __global__ void calc_all_forces_kernel( const int nimdihelist, const dihelist_t *__restrict__ imdihelist, const float4 *__restrict__ imdihecoef, + const int ncmaplist, const cmaplist_t *__restrict__ cmaplist, + const float *__restrict__ cmapcoef, + const float4 *__restrict__ xyzq, const int stride, const CT boxx, const CT boxy, const CT boxz, AT *__restrict__ force, Virial_t *__restrict__ virial) { @@ -868,6 +1281,11 @@ __global__ void calc_all_forces_kernel( calc_dihe_force_device( pos - ndihelist - nanglelist - nureyblist - nbondlist, imdihelist, imdihecoef, xyzq, stride, boxx, boxy, boxz, force, epot, virial); + } else if (pos < ncmaplist + nimdihelist + ndihelist + nanglelist + + nureyblist + nbondlist) { + calc_cmap_force_device( + pos - nimdihelist - ndihelist - nanglelist - nureyblist - nbondlist, + cmaplist, cmapcoef, xyzq, stride, boxx, boxy, boxz, force, epot, virial); } } @@ -965,14 +1383,17 @@ __device__ void setup_cmaplist_kernel(const int i, float4 xyzq_j1 = xyzq[cmaplistv.j1]; float4 xyzq_k1 = xyzq[cmaplistv.k1]; float4 xyzq_l1 = xyzq[cmaplistv.l1]; - /* not used in this function float4 xyzq_i2 = xyzq[cmaplistv.i2]; float4 xyzq_j2 = xyzq[cmaplistv.j2]; float4 xyzq_k2 = xyzq[cmaplistv.k2]; - float4 xyzq_l2 = xyzq[cmaplistv.l2]; */ + float4 xyzq_l2 = xyzq[cmaplistv.l2]; + // JM260901: We can probably get away with less ishift calculations cmaplistv.ishift1 = calc_ishift(xyzq_i1, xyzq_k1, half_box); cmaplistv.ishift2 = calc_ishift(xyzq_j1, xyzq_k1, half_box); cmaplistv.ishift3 = calc_ishift(xyzq_l1, xyzq_k1, half_box); + cmaplistv.ishift4 = calc_ishift(xyzq_i2, xyzq_k2, half_box); + cmaplistv.ishift5 = calc_ishift(xyzq_j2, xyzq_k2, half_box); + cmaplistv.ishift6 = calc_ishift(xyzq_l2, xyzq_k2, half_box); cmaplist[i] = cmaplistv; } @@ -1231,7 +1652,7 @@ CudaBondedForce::~CudaBondedForce() noexcept { deallocate_noexcept(&imdihecoef); deallocate_noexcept(&cmaplist); - deallocate_noexcept(&cmapcoef); + deallocate_noexcept(&cmapcoef); } // @@ -1306,11 +1727,12 @@ void CudaBondedForce::setup_coef( } if (ncmapcoef > 0) { - std::vector h_cmapcoef(ncmapcoef); + std::vector h_cmapcoef(ncmapcoef); for (int i = 0; i < ncmapcoef; i++) - h_cmapcoef[i] = make_float2(val[pos + i][0], val[pos + i][1]); - reallocate(&cmapcoef, &cmapcoef_len, ncmapcoef, 1.2f); - copy_HtoD(h_cmapcoef.data(), cmapcoef, ncmapcoef); + h_cmapcoef[i] = val[pos + i][0]; + + reallocate(&cmapcoef, &cmapcoef_len, ncmapcoef, 1.2f); + copy_HtoD(h_cmapcoef.data(), cmapcoef, ncmapcoef); pos += ncmapcoef; } assert(pos == val.size()); @@ -1325,7 +1747,7 @@ void CudaBondedForce::setup_coef( const int nbondcoef, const float2 *h_bondcoef, const int nureybcoef, const float2 *h_ureybcoef, const int nanglecoef, const float2 *h_anglecoef, const int ndihecoef, const float4 *h_dihecoef, const int nimdihecoef, - const float4 *h_imdihecoef, const int ncmapcoef, const float2 *h_cmapcoef) { + const float4 *h_imdihecoef, const int ncmapcoef, const float *h_cmapcoef) { assert((nureybcoef == 0) || (nureybcoef > 0 && nureybcoef == nanglecoef)); this->nbondcoef = nbondcoef; @@ -1360,8 +1782,8 @@ void CudaBondedForce::setup_coef( this->ncmapcoef = ncmapcoef; if (ncmapcoef > 0) { - reallocate(&cmapcoef, &cmapcoef_len, ncmapcoef, 1.2f); - copy_HtoD(h_cmapcoef, cmapcoef, ncmapcoef); + reallocate(&cmapcoef, &cmapcoef_len, ncmapcoef, 1.2f); + copy_HtoD(h_cmapcoef, cmapcoef, ncmapcoef); } } @@ -1471,6 +1893,9 @@ void CudaBondedForce::setup_list( h_cmaplist[i].ishift1 = val[pos + i][9]; h_cmaplist[i].ishift2 = val[pos + i][10]; h_cmaplist[i].ishift3 = val[pos + i][11]; + h_cmaplist[i].ishift4 = val[pos + i][12]; + h_cmaplist[i].ishift5 = val[pos + i][13]; + h_cmaplist[i].ishift6 = val[pos + i][14]; } reallocate(&cmaplist, &cmaplist_len, ncmaplist, 1.2f); copy_HtoD(h_cmaplist.data(), cmaplist, ncmaplist, stream); @@ -1631,13 +2056,7 @@ void CudaBondedForce::calc_force( const bool calc_bond, const bool calc_ureyb, const bool calc_angle, const bool calc_dihe, const bool calc_imdihe, const bool calc_cmap, cudaStream_t stream) { - if (ncmaplist > 0) { - // std::cerr << "CudaBondedForce::calc_force, cmap not implemented" - // << std::endl; - throw std::invalid_argument( - "CudaBondedForce::calc_force, cmap not implemented\n"); - exit(1); - } + if (calc_energy) { if (calc_bond) { int nthread = 512; @@ -1741,8 +2160,27 @@ void CudaBondedForce::calc_force( cudaCheck(cudaGetLastError()); } - if (calc_cmap) { - std::cout << "CMAP CALCULATION NOT IMPLEMENTED" << std::endl; + //JM260901 should we add size check to other kernel launches? + if (calc_cmap && ncmaplist > 0) { + int nthread = 128; + int nblock = (ncmaplist - 1) / nthread + 1; + int shmem_size = + (nthread / ((get_cuda_arch() < 300) ? 1 : warpsize)) * sizeof(double); + + if (calc_virial) { + calc_cmap_force_kernel + <<>>( + ncmaplist, cmaplist, cmapcoef, xyzq, stride, boxx, boxy, boxz, + force, energyVirial.getEnergyPointer(strCmap), + energyVirial.getVirialPointer()); + } else { + calc_cmap_force_kernel + <<>>( + ncmaplist, cmaplist, cmapcoef, xyzq, stride, boxx, boxy, boxz, + force, energyVirial.getEnergyPointer(strCmap), NULL); + } + + cudaCheck(cudaGetLastError()); } } else { int nbondlist_loc = (calc_bond) ? nbondlist : 0; @@ -1750,11 +2188,12 @@ void CudaBondedForce::calc_force( int nanglelist_loc = (calc_angle) ? nanglelist : 0; int ndihelist_loc = (calc_dihe) ? ndihelist : 0; int nimdihelist_loc = (calc_imdihe) ? nimdihelist : 0; + int ncmaplist_loc = (calc_cmap) ? ncmaplist : 0; // int nthread = 512; int nthread = 128; int nblock = (nbondlist_loc + nureyblist_loc + nanglelist_loc + - ndihelist_loc + nimdihelist_loc - 1) / + ndihelist_loc + nimdihelist_loc + ncmaplist_loc - 1) / nthread + 1; int shmem_size = 0; @@ -1764,15 +2203,17 @@ void CudaBondedForce::calc_force( <<>>( nbondlist_loc, bondlist, bondcoef, nureyblist_loc, ureyblist, ureybcoef, nanglelist_loc, anglelist, anglecoef, ndihelist_loc, - dihelist, dihecoef, nimdihelist_loc, imdihelist, imdihecoef, xyzq, - stride, boxx, boxy, boxz, force, energyVirial.getVirialPointer()); + dihelist, dihecoef, nimdihelist_loc, imdihelist, imdihecoef, + ncmaplist_loc, cmaplist, cmapcoef, xyzq, stride, boxx, boxy, boxz, + force, energyVirial.getVirialPointer()); } else { calc_all_forces_kernel <<>>( nbondlist_loc, bondlist, bondcoef, nureyblist_loc, ureyblist, ureybcoef, nanglelist_loc, anglelist, anglecoef, ndihelist_loc, - dihelist, dihecoef, nimdihelist_loc, imdihelist, imdihecoef, xyzq, - stride, boxx, boxy, boxz, force, NULL); + dihelist, dihecoef, nimdihelist_loc, imdihelist, imdihecoef, + ncmaplist_loc, cmaplist, cmapcoef, xyzq, stride, boxx, boxy, boxz, + force, NULL); } cudaCheck(cudaGetLastError()); } @@ -1796,7 +2237,7 @@ void CudaBondedForce::calc_force(const float4 *xyzq, bool calcEnergy, calc_force(xyzq, boxDimensions[0], boxDimensions[1], boxDimensions[2], calcEnergy, calcVirial, forceVal->stride(), forceVal->xyz(), true, - true, true, true, true, false, *bondedStream); + true, true, true, true, true, *bondedStream); } template diff --git a/test/data/1ubq.crd b/test/data/1ubq.crd new file mode 100644 index 0000000..370d398 --- /dev/null +++ b/test/data/1ubq.crd @@ -0,0 +1,1234 @@ +* OPENMM MINIMIZED AND CENTERED COORDINATES +* + 1231 EXT + 1 1 MET N -2.3426872630 -4.8529591111 -12.8436493568 PROA 1 0.0000000000 + 2 1 MET H -1.6202665217 -4.3266419638 -13.3753435981 PROA 1 0.0000000000 + 3 1 MET H2 -2.4947303862 -5.7817148649 -13.2862503947 PROA 1 0.0000000000 + 4 1 MET H3 -1.9812734234 -5.0696175402 -11.8928395871 PROA 1 0.0000000000 + 5 1 MET CA -3.5637253677 -4.0257216952 -12.7190801997 PROA 1 0.0000000000 + 6 1 MET HA -3.8131694002 -3.7201593932 -13.7244704958 PROA 1 0.0000000000 + 7 1 MET CB -4.7261876811 -4.8824554789 -12.1044641115 PROA 1 0.0000000000 + 8 1 MET HB3 -4.5923934089 -5.9540231928 -12.3655440688 PROA 1 0.0000000000 + 9 1 MET HB2 -5.6631713810 -4.5597318690 -12.6066920590 PROA 1 0.0000000000 + 10 1 MET CG -4.9631404403 -4.7572651760 -10.5768780108 PROA 1 0.0000000000 + 11 1 MET HG3 -5.2011201183 -3.7067525118 -10.3046468477 PROA 1 0.0000000000 + 12 1 MET HG2 -4.0112683895 -5.0126070443 -10.0639840405 PROA 1 0.0000000000 + 13 1 MET SD -6.2630380124 -5.8448216466 -9.9212917610 PROA 1 0.0000000000 + 14 1 MET CE -5.7346514620 -5.6516126214 -8.1932031418 PROA 1 0.0000000000 + 15 1 MET HE1 -5.7454028984 -4.5849628585 -7.8826171702 PROA 1 0.0000000000 + 16 1 MET HE2 -4.7035227062 -6.0395848214 -8.0497721409 PROA 1 0.0000000000 + 17 1 MET HE3 -6.3992949135 -6.2180174789 -7.5063584719 PROA 1 0.0000000000 + 18 1 MET C -3.2756580740 -2.7721285351 -11.9002888993 PROA 1 0.0000000000 + 19 1 MET O -2.6653554619 -2.8217306810 -10.8334440266 PROA 1 0.0000000000 + 20 2 GLN N -3.6968167241 -1.5920782238 -12.3915086015 PROA 2 0.0000000000 + 21 2 GLN H -3.9379614270 -1.5028877653 -13.3547859552 PROA 2 0.0000000000 + 22 2 GLN CA -3.5395679672 -0.3271323202 -11.7018057311 PROA 2 0.0000000000 + 23 2 GLN HA -2.4806010433 -0.1963780679 -11.5347920512 PROA 2 0.0000000000 + 24 2 GLN CB -4.0105693614 0.8406850230 -12.6184739145 PROA 2 0.0000000000 + 25 2 GLN HB3 -4.9881679356 0.5402320168 -13.0524671154 PROA 2 0.0000000000 + 26 2 GLN HB2 -3.2818719055 0.9190582018 -13.4534461772 PROA 2 0.0000000000 + 27 2 GLN CG -4.1921531592 2.2235463659 -11.9342783606 PROA 2 0.0000000000 + 28 2 GLN HG3 -3.2344980962 2.5414237388 -11.4693359696 PROA 2 0.0000000000 + 29 2 GLN HG2 -4.9720707377 2.1880639276 -11.1438417880 PROA 2 0.0000000000 + 30 2 GLN CD -4.6060558858 3.3142077906 -12.9231523521 PROA 2 0.0000000000 + 31 2 GLN OE1 -3.9053583236 4.3084835628 -13.1196451274 PROA 2 0.0000000000 + 32 2 GLN NE2 -5.7929706450 3.1513859872 -13.5499268545 PROA 2 0.0000000000 + 33 2 GLN HE21 -6.0692644581 3.8612819722 -14.1977767713 PROA 2 0.0000000000 + 34 2 GLN HE22 -6.3697660321 2.3599146878 -13.3477382266 PROA 2 0.0000000000 + 35 2 GLN C -4.2121640431 -0.2102357328 -10.3412437451 PROA 2 0.0000000000 + 36 2 GLN O -5.3876024738 -0.5240997018 -10.1754752376 PROA 2 0.0000000000 + 37 3 ILE N -3.4962109307 0.3253001633 -9.3437181020 PROA 3 0.0000000000 + 38 3 ILE H -2.5100405706 0.4238313464 -9.4522012458 PROA 3 0.0000000000 + 39 3 ILE CA -4.0681027607 0.8328295402 -8.1121511045 PROA 3 0.0000000000 + 40 3 ILE HA -5.1314150156 0.9736363694 -8.2384099395 PROA 3 0.0000000000 + 41 3 ILE CB -3.8300919347 -0.0396912549 -6.8742146051 PROA 3 0.0000000000 + 42 3 ILE HB -4.2502113379 0.4714352492 -5.9817066775 PROA 3 0.0000000000 + 43 3 ILE CG2 -4.6325018983 -1.3501463215 -7.0426409638 PROA 3 0.0000000000 + 44 3 ILE HG21 -4.2571387966 -1.9254944428 -7.9157951353 PROA 3 0.0000000000 + 45 3 ILE HG22 -5.7082162493 -1.1309003273 -7.2132006802 PROA 3 0.0000000000 + 46 3 ILE HG23 -4.5415888298 -1.9887702911 -6.1380888660 PROA 3 0.0000000000 + 47 3 ILE CG1 -2.3228000625 -0.2790229809 -6.5998926263 PROA 3 0.0000000000 + 48 3 ILE HG13 -1.7588923004 0.6717839164 -6.7107777528 PROA 3 0.0000000000 + 49 3 ILE HG12 -1.9184586952 -0.9790831207 -7.3619587298 PROA 3 0.0000000000 + 50 3 ILE CD1 -2.0430639269 -0.8021096031 -5.1872596306 PROA 3 0.0000000000 + 51 3 ILE HD11 -2.5504471025 -1.7747842023 -5.0117972716 PROA 3 0.0000000000 + 52 3 ILE HD12 -2.4053082748 -0.0707795182 -4.4334320487 PROA 3 0.0000000000 + 53 3 ILE HD13 -0.9516679395 -0.9449902437 -5.0363917383 PROA 3 0.0000000000 + 54 3 ILE C -3.4826600162 2.2078716866 -7.8765262780 PROA 3 0.0000000000 + 55 3 ILE O -2.4930410370 2.6091183345 -8.4926659609 PROA 3 0.0000000000 + 56 4 PHE N -4.0952263475 2.9682555545 -6.9587450723 PROA 4 0.0000000000 + 57 4 PHE H -4.9106590605 2.6402822534 -6.4880944905 PROA 4 0.0000000000 + 58 4 PHE CA -3.6026980101 4.2507315269 -6.5212456716 PROA 4 0.0000000000 + 59 4 PHE HA -2.7723274078 4.5625969940 -7.1373830465 PROA 4 0.0000000000 + 60 4 PHE CB -4.7061647072 5.3437819947 -6.5340732011 PROA 4 0.0000000000 + 61 4 PHE HB3 -4.2705678758 6.3471262565 -6.3394549359 PROA 4 0.0000000000 + 62 4 PHE HB2 -5.4745180312 5.1343673209 -5.7594122922 PROA 4 0.0000000000 + 63 4 PHE CG -5.3931283569 5.3815249516 -7.8721609282 PROA 4 0.0000000000 + 64 4 PHE CD1 -6.7416119364 5.0071935452 -8.0016295758 PROA 4 0.0000000000 + 65 4 PHE HD1 -7.2912010841 4.6732081721 -7.1339860992 PROA 4 0.0000000000 + 66 4 PHE CE1 -7.3781539415 5.0485384272 -9.2474978513 PROA 4 0.0000000000 + 67 4 PHE HE1 -8.4144363243 4.7562740241 -9.3317624697 PROA 4 0.0000000000 + 68 4 PHE CZ -6.6691980374 5.4610811339 -10.3810055270 PROA 4 0.0000000000 + 69 4 PHE HZ -7.1538106398 5.4805537798 -11.3459780352 PROA 4 0.0000000000 + 70 4 PHE CD2 -4.6971605405 5.8119981107 -9.0125635705 PROA 4 0.0000000000 + 71 4 PHE HD2 -3.6617896306 6.1054914336 -8.9216326183 PROA 4 0.0000000000 + 72 4 PHE CE2 -5.3283897614 5.8454718933 -10.2638553010 PROA 4 0.0000000000 + 73 4 PHE HE2 -4.7840572141 6.1591574807 -11.1423222307 PROA 4 0.0000000000 + 74 4 PHE C -3.1096765573 4.0772645023 -5.0980270603 PROA 4 0.0000000000 + 75 4 PHE O -3.7685297855 3.4748850528 -4.2517082713 PROA 4 0.0000000000 + 76 5 VAL N -1.9232118326 4.6083459777 -4.7816522176 PROA 5 0.0000000000 + 77 5 VAL H -1.3671947211 5.0447652235 -5.4847824896 PROA 5 0.0000000000 + 78 5 VAL CA -1.4163926510 4.6215932376 -3.4223631480 PROA 5 0.0000000000 + 79 5 VAL HA -2.1236072411 4.1682921755 -2.7435659253 PROA 5 0.0000000000 + 80 5 VAL CB -0.0859245866 3.8970058409 -3.2644857084 PROA 5 0.0000000000 + 81 5 VAL HB 0.6861247840 4.3727945754 -3.9062690569 PROA 5 0.0000000000 + 82 5 VAL CG1 0.3842103002 3.9583320327 -1.7946408965 PROA 5 0.0000000000 + 83 5 VAL HG11 -0.3700180070 3.4957744654 -1.1227023910 PROA 5 0.0000000000 + 84 5 VAL HG12 0.5710535309 5.0026000305 -1.4646188773 PROA 5 0.0000000000 + 85 5 VAL HG13 1.3407860088 3.4042642521 -1.6837717597 PROA 5 0.0000000000 + 86 5 VAL CG2 -0.2711139826 2.4358827938 -3.7269667429 PROA 5 0.0000000000 + 87 5 VAL HG21 -0.5359184469 2.3849726924 -4.8047459390 PROA 5 0.0000000000 + 88 5 VAL HG22 -1.0767802682 1.9401766409 -3.1443021017 PROA 5 0.0000000000 + 89 5 VAL HG23 0.6686803645 1.8598228293 -3.5881772647 PROA 5 0.0000000000 + 90 5 VAL C -1.2923128565 6.0757391127 -3.0455263067 PROA 5 0.0000000000 + 91 5 VAL O -0.7111024535 6.8725084058 -3.7754492072 PROA 5 0.0000000000 + 92 6 LYS N -1.8847622436 6.4928448682 -1.9169455198 PROA 6 0.0000000000 + 93 6 LYS H -2.3632933650 5.8420287098 -1.3326037879 PROA 6 0.0000000000 + 94 6 LYS CA -1.9374060017 7.8933888805 -1.5631400964 PROA 6 0.0000000000 + 95 6 LYS HA -1.3342786449 8.4844395430 -2.2364135694 PROA 6 0.0000000000 + 96 6 LYS CB -3.3886885836 8.4140970956 -1.6386132449 PROA 6 0.0000000000 + 97 6 LYS HB3 -4.0365775961 7.8615237521 -0.9250142066 PROA 6 0.0000000000 + 98 6 LYS HB2 -3.7636164627 8.1920337793 -2.6605907329 PROA 6 0.0000000000 + 99 6 LYS CG -3.4926610992 9.9230622667 -1.3804590008 PROA 6 0.0000000000 + 100 6 LYS HG3 -2.6613155232 10.4155844322 -1.9287368297 PROA 6 0.0000000000 + 101 6 LYS HG2 -3.3455117595 10.1301622171 -0.2988963816 PROA 6 0.0000000000 + 102 6 LYS CD -4.8489973530 10.4878730288 -1.8262091850 PROA 6 0.0000000000 + 103 6 LYS HD3 -5.6334644281 10.0540363293 -1.1699179401 PROA 6 0.0000000000 + 104 6 LYS HD2 -5.0656737605 10.1448141988 -2.8604639845 PROA 6 0.0000000000 + 105 6 LYS CE -4.9434307655 12.0142042256 -1.7547199161 PROA 6 0.0000000000 + 106 6 LYS HE3 -4.7539910363 12.3776450545 -0.7220800123 PROA 6 0.0000000000 + 107 6 LYS HE2 -5.9542660230 12.3435712902 -2.0772898875 PROA 6 0.0000000000 + 108 6 LYS NZ -3.9490391091 12.6201696735 -2.6617556923 PROA 6 0.0000000000 + 109 6 LYS HZ1 -4.2858820156 13.5159839521 -3.0687616753 PROA 6 0.0000000000 + 110 6 LYS HZ2 -3.7106131282 11.9606411168 -3.4297239501 PROA 6 0.0000000000 + 111 6 LYS HZ3 -3.0480008729 12.7931279392 -2.1720460074 PROA 6 0.0000000000 + 112 6 LYS C -1.3857654726 8.1301785716 -0.1810402895 PROA 6 0.0000000000 + 113 6 LYS O -1.8747955392 7.5942816071 0.8051082563 PROA 6 0.0000000000 + 114 7 THR N -0.3400372008 8.9583299332 -0.0508268737 PROA 7 0.0000000000 + 115 7 THR H 0.0535647406 9.3995021620 -0.8536055119 PROA 7 0.0000000000 + 116 7 THR CA 0.1837428737 9.3762019127 1.2450255142 PROA 7 0.0000000000 + 117 7 THR HA 0.2673898995 8.4904081389 1.8572119272 PROA 7 0.0000000000 + 118 7 THR CB 1.5827169930 9.9983351109 1.1959882049 PROA 7 0.0000000000 + 119 7 THR HB 1.9528868508 10.1632600907 2.2304421885 PROA 7 0.0000000000 + 120 7 THR OG1 1.6213616930 11.2370763755 0.4966955564 PROA 7 0.0000000000 + 121 7 THR HG1 1.3384867275 11.0299691442 -0.3969981166 PROA 7 0.0000000000 + 122 7 THR CG2 2.5627076711 9.0462032319 0.5010701352 PROA 7 0.0000000000 + 123 7 THR HG21 2.2965893527 8.8765409603 -0.5641605229 PROA 7 0.0000000000 + 124 7 THR HG22 2.5908425188 8.0648490249 1.0211407081 PROA 7 0.0000000000 + 125 7 THR HG23 3.5898408993 9.4693067378 0.5184417072 PROA 7 0.0000000000 + 126 7 THR C -0.7603152674 10.3230546044 1.9759940163 PROA 7 0.0000000000 + 127 7 THR O -1.5504737237 11.0492120807 1.3721277710 PROA 7 0.0000000000 + 128 8 LEU N -0.6895246177 10.3686452284 3.3257069586 PROA 8 0.0000000000 + 129 8 LEU H -0.1883278159 9.6676848523 3.8271701005 PROA 8 0.0000000000 + 130 8 LEU CA -1.2871324772 11.4464039591 4.1126836037 PROA 8 0.0000000000 + 131 8 LEU HA -2.3453863207 11.4724948535 3.8986310806 PROA 8 0.0000000000 + 132 8 LEU CB -1.0664822931 11.2597799518 5.6361640439 PROA 8 0.0000000000 + 133 8 LEU HB3 -1.4673043524 12.1489500095 6.1681784587 PROA 8 0.0000000000 + 134 8 LEU HB2 0.0232519239 11.2072842354 5.8460319855 PROA 8 0.0000000000 + 135 8 LEU CG -1.7470228935 10.0267571421 6.2674307667 PROA 8 0.0000000000 + 136 8 LEU HG -1.3102649254 9.1077243179 5.8214014378 PROA 8 0.0000000000 + 137 8 LEU CD1 -1.4660940159 10.0157203213 7.7779082182 PROA 8 0.0000000000 + 138 8 LEU HD11 -1.8577111630 10.9439551031 8.2462433604 PROA 8 0.0000000000 + 139 8 LEU HD12 -0.3739610562 9.9589246716 7.9737159885 PROA 8 0.0000000000 + 140 8 LEU HD13 -1.9642686258 9.1506268122 8.2655097422 PROA 8 0.0000000000 + 141 8 LEU CD2 -3.2639236040 10.0016794544 6.0212118203 PROA 8 0.0000000000 + 142 8 LEU HD21 -3.4940546158 9.9361642742 4.9362844436 PROA 8 0.0000000000 + 143 8 LEU HD22 -3.7360101548 10.9222448233 6.4261995511 PROA 8 0.0000000000 + 144 8 LEU HD23 -3.7235316438 9.1237401486 6.5235105514 PROA 8 0.0000000000 + 145 8 LEU C -0.7508358502 12.8206365724 3.7168516396 PROA 8 0.0000000000 + 146 8 LEU O -1.4796972801 13.8050770979 3.6498856093 PROA 8 0.0000000000 + 147 9 THR N 0.5472124762 12.8889998384 3.3741282636 PROA 9 0.0000000000 + 148 9 THR H 1.1282625400 12.0808988040 3.4321207589 PROA 9 0.0000000000 + 149 9 THR CA 1.2739106246 14.0504255297 2.8748987188 PROA 9 0.0000000000 + 150 9 THR HA 1.0023367059 14.9056699474 3.4759018385 PROA 9 0.0000000000 + 151 9 THR CB 2.7805310712 13.8215912578 3.0039891216 PROA 9 0.0000000000 + 152 9 THR HB 3.3946811409 14.5187961467 2.3948536263 PROA 9 0.0000000000 + 153 9 THR OG1 3.1148983201 12.4701192088 2.6993700279 PROA 9 0.0000000000 + 154 9 THR HG1 2.8728272354 12.3090783160 1.7844561230 PROA 9 0.0000000000 + 155 9 THR CG2 3.1720444399 14.0333272845 4.4759411994 PROA 9 0.0000000000 + 156 9 THR HG21 2.6221104106 13.3314416802 5.1387002876 PROA 9 0.0000000000 + 157 9 THR HG22 2.9515291596 15.0744734740 4.7948582350 PROA 9 0.0000000000 + 158 9 THR HG23 4.2598941022 13.8500157314 4.6074767078 PROA 9 0.0000000000 + 159 9 THR C 0.9415480121 14.4247044549 1.4308430675 PROA 9 0.0000000000 + 160 9 THR O 1.7621547784 14.9589312174 0.6883329018 PROA 9 0.0000000000 + 161 10 GLY N -0.2991439987 14.1618207846 0.9729046063 PROA 10 0.0000000000 + 162 10 GLY H -0.9275042625 13.7093032292 1.6009175096 PROA 10 0.0000000000 + 163 10 GLY CA -0.8323023065 14.6201861211 -0.3055155555 PROA 10 0.0000000000 + 164 10 GLY HA3 -0.4642466834 15.6174181643 -0.4964723105 PROA 10 0.0000000000 + 165 10 GLY HA2 -1.9086309337 14.5889917346 -0.2221913357 PROA 10 0.0000000000 + 166 10 GLY C -0.4583662667 13.7717839282 -1.4918132302 PROA 10 0.0000000000 + 167 10 GLY O -1.3207372164 13.3834796470 -2.2837718258 PROA 10 0.0000000000 + 168 11 LYS N 0.8461573175 13.4854715241 -1.6422772813 PROA 11 0.0000000000 + 169 11 LYS H 1.4582482579 13.8179016669 -0.9289443670 PROA 11 0.0000000000 + 170 11 LYS CA 1.4792268631 12.7839663878 -2.7450226428 PROA 11 0.0000000000 + 171 11 LYS HA 1.3006660999 13.3786429126 -3.6286948230 PROA 11 0.0000000000 + 172 11 LYS CB 3.0110872419 12.7674326882 -2.5087819478 PROA 11 0.0000000000 + 173 11 LYS HB3 3.2100216590 12.3530540569 -1.4973292681 PROA 11 0.0000000000 + 174 11 LYS HB2 3.3439466172 13.8272410189 -2.4905623128 PROA 11 0.0000000000 + 175 11 LYS CG 3.8895866930 11.9909927128 -3.5068489352 PROA 11 0.0000000000 + 176 11 LYS HG3 3.5440329703 12.1695132418 -4.5475435371 PROA 11 0.0000000000 + 177 11 LYS HG2 3.8051837800 10.9032656851 -3.2969749771 PROA 11 0.0000000000 + 178 11 LYS CD 5.3581542250 12.4535327601 -3.3821952229 PROA 11 0.0000000000 + 179 11 LYS HD3 5.6485055396 12.4238820637 -2.3102166663 PROA 11 0.0000000000 + 180 11 LYS HD2 5.4060122696 13.5174106643 -3.6987302598 PROA 11 0.0000000000 + 181 11 LYS CE 6.3876066504 11.6690678626 -4.2092443853 PROA 11 0.0000000000 + 182 11 LYS HE3 7.3685251467 12.1897459676 -4.1773973854 PROA 11 0.0000000000 + 183 11 LYS HE2 6.0643609189 11.5670732498 -5.2672760101 PROA 11 0.0000000000 + 184 11 LYS NZ 6.5706742795 10.3377304319 -3.6407981367 PROA 11 0.0000000000 + 185 11 LYS HZ1 5.7670681963 9.7084776765 -3.8404437824 PROA 11 0.0000000000 + 186 11 LYS HZ2 6.5386222133 10.3399600214 -2.6012944902 PROA 11 0.0000000000 + 187 11 LYS HZ3 7.4143238221 9.8202726386 -3.9603179664 PROA 11 0.0000000000 + 188 11 LYS C 0.8875817294 11.4078542857 -3.0396390885 PROA 11 0.0000000000 + 189 11 LYS O 0.4902825125 10.6736278947 -2.1356413214 PROA 11 0.0000000000 + 190 12 THR N 0.7244085466 11.0748102582 -4.3366476657 PROA 12 0.0000000000 + 191 12 THR H 1.1702829699 11.5847012564 -5.0682329978 PROA 12 0.0000000000 + 192 12 THR CA -0.1211283241 9.9732880918 -4.7891983373 PROA 12 0.0000000000 + 193 12 THR HA -0.2248484166 9.2464570244 -3.9971389545 PROA 12 0.0000000000 + 194 12 THR CB -1.4997680291 10.4362485569 -5.2751572269 PROA 12 0.0000000000 + 195 12 THR HB -1.4049440060 11.0092447646 -6.2222605831 PROA 12 0.0000000000 + 196 12 THR OG1 -2.0918218478 11.3030723445 -4.3145311700 PROA 12 0.0000000000 + 197 12 THR HG1 -1.3445932600 11.7972417893 -3.9695006930 PROA 12 0.0000000000 + 198 12 THR CG2 -2.4599735284 9.2560574073 -5.4841843881 PROA 12 0.0000000000 + 199 12 THR HG21 -2.5552589863 8.6596890525 -4.5516685727 PROA 12 0.0000000000 + 200 12 THR HG22 -2.1003231660 8.5828464546 -6.2915007969 PROA 12 0.0000000000 + 201 12 THR HG23 -3.4680917746 9.6221506371 -5.7740020018 PROA 12 0.0000000000 + 202 12 THR C 0.5759986751 9.3059874914 -5.9487231891 PROA 12 0.0000000000 + 203 12 THR O 1.1266341303 9.9862463395 -6.8100566167 PROA 12 0.0000000000 + 204 13 ILE N 0.5849085667 7.9633299235 -5.9690167774 PROA 13 0.0000000000 + 205 13 ILE H 0.1308105094 7.4556796220 -5.2409404822 PROA 13 0.0000000000 + 206 13 ILE CA 1.3142486045 7.1334800538 -6.9102425151 PROA 13 0.0000000000 + 207 13 ILE HA 1.7680710227 7.7700367325 -7.6553880261 PROA 13 0.0000000000 + 208 13 ILE CB 2.4409193695 6.3027652372 -6.2343670027 PROA 13 0.0000000000 + 209 13 ILE HB 3.3887062701 6.5806979296 -6.7430657607 PROA 13 0.0000000000 + 210 13 ILE CG2 2.6040808028 6.7330139582 -4.7582334368 PROA 13 0.0000000000 + 211 13 ILE HG21 1.7397728883 6.4125440036 -4.1380787351 PROA 13 0.0000000000 + 212 13 ILE HG22 2.7356920297 7.8326402289 -4.6697946224 PROA 13 0.0000000000 + 213 13 ILE HG23 3.5228558258 6.2890440771 -4.3188430208 PROA 13 0.0000000000 + 214 13 ILE CG1 2.3196235014 4.7555021639 -6.3597990111 PROA 13 0.0000000000 + 215 13 ILE HG13 2.4148954037 4.4792030357 -7.4316685142 PROA 13 0.0000000000 + 216 13 ILE HG12 1.3203410821 4.4205354450 -6.0082976275 PROA 13 0.0000000000 + 217 13 ILE CD1 3.3793988066 3.9745156846 -5.5705520625 PROA 13 0.0000000000 + 218 13 ILE HD11 3.2380728334 4.1003563163 -4.4757861361 PROA 13 0.0000000000 + 219 13 ILE HD12 4.3997369962 4.3247215039 -5.8362339773 PROA 13 0.0000000000 + 220 13 ILE HD13 3.3097608523 2.8888838482 -5.7961053005 PROA 13 0.0000000000 + 221 13 ILE C 0.3139827141 6.2545704358 -7.6431343283 PROA 13 0.0000000000 + 222 13 ILE O -0.6365436693 5.7430170322 -7.0509240065 PROA 13 0.0000000000 + 223 14 THR N 0.5028594127 6.0560410904 -8.9609816356 PROA 14 0.0000000000 + 224 14 THR H 1.1990048451 6.5400618022 -9.4854955321 PROA 14 0.0000000000 + 225 14 THR CA -0.1367802588 4.9982603359 -9.7351476527 PROA 14 0.0000000000 + 226 14 THR HA -1.0597355145 4.7010749771 -9.2595060146 PROA 14 0.0000000000 + 227 14 THR CB -0.4317611706 5.3751201015 -11.1879658296 PROA 14 0.0000000000 + 228 14 THR HB -0.5171496227 4.4834253457 -11.8451646514 PROA 14 0.0000000000 + 229 14 THR OG1 0.5474816189 6.2723322689 -11.6986795201 PROA 14 0.0000000000 + 230 14 THR HG1 0.3826197622 6.3249428799 -12.6429531692 PROA 14 0.0000000000 + 231 14 THR CG2 -1.7681202815 6.1218205076 -11.2291576498 PROA 14 0.0000000000 + 232 14 THR HG21 -1.7399387907 7.0207109540 -10.5768367645 PROA 14 0.0000000000 + 233 14 THR HG22 -2.5796609349 5.4465109699 -10.8832104194 PROA 14 0.0000000000 + 234 14 THR HG23 -2.0138053250 6.4370222079 -12.2657906063 PROA 14 0.0000000000 + 235 14 THR C 0.7732066521 3.7895072298 -9.7357253972 PROA 14 0.0000000000 + 236 14 THR O 1.9848873512 3.9104331009 -9.9048736999 PROA 14 0.0000000000 + 237 15 LEU N 0.2318535683 2.5809361794 -9.5042021284 PROA 15 0.0000000000 + 238 15 LEU H -0.7413308316 2.4663067150 -9.3204055683 PROA 15 0.0000000000 + 239 15 LEU CA 1.0797828224 1.4189607199 -9.3347712370 PROA 15 0.0000000000 + 240 15 LEU HA 2.0122941319 1.5668606353 -9.8591267641 PROA 15 0.0000000000 + 241 15 LEU CB 1.3341897129 1.1926013092 -7.8249041543 PROA 15 0.0000000000 + 242 15 LEU HB3 0.3834497809 0.8911568266 -7.3354694634 PROA 15 0.0000000000 + 243 15 LEU HB2 1.6255827312 2.1681667548 -7.3802876158 PROA 15 0.0000000000 + 244 15 LEU CG 2.4348171144 0.1748153171 -7.4717285770 PROA 15 0.0000000000 + 245 15 LEU HG 2.2248304934 -0.7922355321 -7.9767427261 PROA 15 0.0000000000 + 246 15 LEU CD1 3.8139276450 0.6806864721 -7.9279304545 PROA 15 0.0000000000 + 247 15 LEU HD11 4.0306473542 1.6730563193 -7.4778687120 PROA 15 0.0000000000 + 248 15 LEU HD12 3.8533567920 0.7846553631 -9.0333518668 PROA 15 0.0000000000 + 249 15 LEU HD13 4.6186187959 -0.0202339475 -7.6188936704 PROA 15 0.0000000000 + 250 15 LEU CD2 2.4060951703 -0.0819268668 -5.9589629086 PROA 15 0.0000000000 + 251 15 LEU HD21 1.4208155163 -0.4961136031 -5.6556562939 PROA 15 0.0000000000 + 252 15 LEU HD22 2.5696240926 0.8675504034 -5.4057256306 PROA 15 0.0000000000 + 253 15 LEU HD23 3.1947908780 -0.8039457500 -5.6573525143 PROA 15 0.0000000000 + 254 15 LEU C 0.4424491964 0.1780350279 -9.9210335815 PROA 15 0.0000000000 + 255 15 LEU O -0.7419605496 -0.0733835258 -9.7211743060 PROA 15 0.0000000000 + 256 16 GLU N 1.2297468889 -0.6373905375 -10.6512823869 PROA 16 0.0000000000 + 257 16 GLU H 2.1787888899 -0.3999528847 -10.8435103950 PROA 16 0.0000000000 + 258 16 GLU CA 0.7905608082 -1.9156108440 -11.1769765835 PROA 16 0.0000000000 + 259 16 GLU HA -0.2742300732 -1.8682959282 -11.3512800876 PROA 16 0.0000000000 + 260 16 GLU CB 1.4515743921 -2.2373790936 -12.5423279601 PROA 16 0.0000000000 + 261 16 GLU HB3 1.3694535131 -3.3221857027 -12.7676539437 PROA 16 0.0000000000 + 262 16 GLU HB2 2.5350172845 -1.9998738430 -12.4785772870 PROA 16 0.0000000000 + 263 16 GLU CG 0.8228218356 -1.4682619996 -13.7360881596 PROA 16 0.0000000000 + 264 16 GLU HG3 1.4247368941 -1.6541042221 -14.6512280330 PROA 16 0.0000000000 + 265 16 GLU HG2 0.7990528194 -0.3748253271 -13.5407620374 PROA 16 0.0000000000 + 266 16 GLU CD -0.5949992531 -1.9385408286 -14.0438254223 PROA 16 0.0000000000 + 267 16 GLU OE1 -0.8061358538 -3.1791405373 -14.0841465356 PROA 16 0.0000000000 + 268 16 GLU OE2 -1.5020114728 -1.0878904807 -14.2156409663 PROA 16 0.0000000000 + 269 16 GLU C 1.0137837102 -3.0564798200 -10.1889081384 PROA 16 0.0000000000 + 270 16 GLU O 2.1342102071 -3.3974432281 -9.7975164762 PROA 16 0.0000000000 + 271 17 VAL N -0.0909666952 -3.6800063614 -9.7625929811 PROA 17 0.0000000000 + 272 17 VAL H -0.9838959133 -3.3845601336 -10.0933465203 PROA 17 0.0000000000 + 273 17 VAL CA -0.1356288567 -4.7558122752 -8.7923066847 PROA 17 0.0000000000 + 274 17 VAL HA 0.8460714215 -5.1914190949 -8.6786787995 PROA 17 0.0000000000 + 275 17 VAL CB -0.6650800594 -4.3040071162 -7.4325685467 PROA 17 0.0000000000 + 276 17 VAL HB -0.6378015027 -5.1656157654 -6.7317066253 PROA 17 0.0000000000 + 277 17 VAL CG1 0.2587214809 -3.2106597490 -6.8577062090 PROA 17 0.0000000000 + 278 17 VAL HG11 0.2049809159 -2.2855551218 -7.4705801218 PROA 17 0.0000000000 + 279 17 VAL HG12 1.3117334384 -3.5640701266 -6.8334677660 PROA 17 0.0000000000 + 280 17 VAL HG13 -0.0528368293 -2.9585662949 -5.8215108285 PROA 17 0.0000000000 + 281 17 VAL CG2 -2.1188035707 -3.8006854833 -7.5448392598 PROA 17 0.0000000000 + 282 17 VAL HG21 -2.8130549149 -4.6117659767 -7.8522214580 PROA 17 0.0000000000 + 283 17 VAL HG22 -2.1961245524 -2.9740836025 -8.2831289284 PROA 17 0.0000000000 + 284 17 VAL HG23 -2.4623392031 -3.4174121754 -6.5602555734 PROA 17 0.0000000000 + 285 17 VAL C -1.0390543950 -5.8168556157 -9.3787466468 PROA 17 0.0000000000 + 286 17 VAL O -1.7007097723 -5.5576300141 -10.3742821735 PROA 17 0.0000000000 + 287 18 GLU N -1.0930141622 -7.0373273684 -8.8282817255 PROA 18 0.0000000000 + 288 18 GLU H -0.5158581637 -7.2605664713 -8.0465757564 PROA 18 0.0000000000 + 289 18 GLU CA -2.0665853003 -8.0323141598 -9.2649083300 PROA 18 0.0000000000 + 290 18 GLU HA -2.8881291087 -7.5184117931 -9.7417412761 PROA 18 0.0000000000 + 291 18 GLU CB -1.4726611134 -9.0693724064 -10.2658657080 PROA 18 0.0000000000 + 292 18 GLU HB3 -2.1497945404 -9.9445849204 -10.3649392021 PROA 18 0.0000000000 + 293 18 GLU HB2 -0.5080679089 -9.4397060351 -9.8575343525 PROA 18 0.0000000000 + 294 18 GLU CG -1.2450868306 -8.5213379280 -11.7043364966 PROA 18 0.0000000000 + 295 18 GLU HG3 -0.7903917044 -9.3103574716 -12.3407494674 PROA 18 0.0000000000 + 296 18 GLU HG2 -0.5443238362 -7.6600491055 -11.6664708539 PROA 18 0.0000000000 + 297 18 GLU CD -2.5137870448 -8.0507857318 -12.4175866890 PROA 18 0.0000000000 + 298 18 GLU OE1 -3.6377562343 -8.2893288899 -11.9169301305 PROA 18 0.0000000000 + 299 18 GLU OE2 -2.3673531764 -7.3757750522 -13.4732183256 PROA 18 0.0000000000 + 300 18 GLU C -2.6521299025 -8.7239509160 -8.0412727685 PROA 18 0.0000000000 + 301 18 GLU O -2.0305302330 -8.6369423017 -6.9818269362 PROA 18 0.0000000000 + 302 19 PRO N -3.8061962891 -9.4160342349 -8.0638797385 PROA 19 0.0000000000 + 303 19 PRO CD -4.7435893844 -9.3841084547 -9.1950977491 PROA 19 0.0000000000 + 304 19 PRO HD3 -4.4580684945 -10.1727661648 -9.9236710077 PROA 19 0.0000000000 + 305 19 PRO HD2 -4.7567848314 -8.4007234249 -9.7119165606 PROA 19 0.0000000000 + 306 19 PRO CA -4.4746809162 -9.8923523096 -6.8484454906 PROA 19 0.0000000000 + 307 19 PRO HA -4.6586343368 -9.0248705847 -6.2319743803 PROA 19 0.0000000000 + 308 19 PRO CB -5.7751221337 -10.5248750435 -7.3655165161 PROA 19 0.0000000000 + 309 19 PRO HB3 -6.5752767836 -10.5113016721 -6.5948749132 PROA 19 0.0000000000 + 310 19 PRO HB2 -5.6019000432 -11.5704743910 -7.6987388571 PROA 19 0.0000000000 + 311 19 PRO CG -6.1177725586 -9.6690046043 -8.5835109420 PROA 19 0.0000000000 + 312 19 PRO HG3 -6.7995068001 -10.1778667073 -9.2980869007 PROA 19 0.0000000000 + 313 19 PRO HG2 -6.5764654875 -8.7126230566 -8.2529700464 PROA 19 0.0000000000 + 314 19 PRO C -3.6721945090 -10.8772205877 -6.0164197848 PROA 19 0.0000000000 + 315 19 PRO O -3.9594669366 -11.0485572420 -4.8333603653 PROA 19 0.0000000000 + 316 20 SER N -2.6811432562 -11.5411435257 -6.6326902338 PROA 20 0.0000000000 + 317 20 SER H -2.5067382880 -11.3797196149 -7.6009538812 PROA 20 0.0000000000 + 318 20 SER CA -1.7557447950 -12.4572674435 -5.9982528157 PROA 20 0.0000000000 + 319 20 SER HA -2.3050170246 -13.0779369149 -5.3058149972 PROA 20 0.0000000000 + 320 20 SER CB -1.0774506814 -13.3619073602 -7.0610312692 PROA 20 0.0000000000 + 321 20 SER HB3 -1.8622128757 -14.0145108450 -7.4998684287 PROA 20 0.0000000000 + 322 20 SER HB2 -0.3093001523 -14.0246139255 -6.6081672832 PROA 20 0.0000000000 + 323 20 SER OG -0.5123836672 -12.5876206768 -8.1239836598 PROA 20 0.0000000000 + 324 20 SER HG 0.2578476445 -12.1350126324 -7.7725726224 PROA 20 0.0000000000 + 325 20 SER C -0.6545915320 -11.7880480667 -5.1968078509 PROA 20 0.0000000000 + 326 20 SER O 0.0148273840 -12.4528506272 -4.4112818261 PROA 20 0.0000000000 + 327 21 ASP N -0.4140506633 -10.4694498474 -5.3725040162 PROA 21 0.0000000000 + 328 21 ASP H -0.9647751136 -9.9177683020 -5.9940818619 PROA 21 0.0000000000 + 329 21 ASP CA 0.5613714890 -9.7391017861 -4.5831533115 PROA 21 0.0000000000 + 330 21 ASP HA 1.5186031982 -10.2247117867 -4.7026958408 PROA 21 0.0000000000 + 331 21 ASP CB 0.6621389268 -8.2506912233 -5.0236260604 PROA 21 0.0000000000 + 332 21 ASP HB3 1.2573083094 -7.6755507023 -4.2824727382 PROA 21 0.0000000000 + 333 21 ASP HB2 -0.3537064376 -7.8038693145 -5.0758617736 PROA 21 0.0000000000 + 334 21 ASP CG 1.3553719943 -8.0365844638 -6.3472391642 PROA 21 0.0000000000 + 335 21 ASP OD1 2.3126011793 -8.7660583351 -6.7012910541 PROA 21 0.0000000000 + 336 21 ASP OD2 1.0796254593 -6.9749031132 -6.9703207028 PROA 21 0.0000000000 + 337 21 ASP C 0.2379196314 -9.7399979628 -3.0884981678 PROA 21 0.0000000000 + 338 21 ASP O -0.8902897682 -9.4757459622 -2.6716339751 PROA 21 0.0000000000 + 339 22 THR N 1.2526137594 -9.9940321957 -2.2416335461 PROA 22 0.0000000000 + 340 22 THR H 2.1444574687 -10.3029613089 -2.5628588013 PROA 22 0.0000000000 + 341 22 THR CA 1.2392590891 -9.6603866892 -0.8253945509 PROA 22 0.0000000000 + 342 22 THR HA 0.3227972399 -10.0421986662 -0.4002859445 PROA 22 0.0000000000 + 343 22 THR CB 2.3829725703 -10.2790787787 -0.0250932972 PROA 22 0.0000000000 + 344 22 THR HB 2.3958660605 -9.9051569212 1.0210124428 PROA 22 0.0000000000 + 345 22 THR OG1 3.6334334208 -10.0275851590 -0.6515066493 PROA 22 0.0000000000 + 346 22 THR HG1 4.3023862755 -10.4097807137 -0.0787687782 PROA 22 0.0000000000 + 347 22 THR CG2 2.1959438371 -11.8018596270 0.0223808244 PROA 22 0.0000000000 + 348 22 THR HG21 2.1985270197 -12.2380766961 -0.9993961179 PROA 22 0.0000000000 + 349 22 THR HG22 1.2387267841 -12.0607905389 0.5233907735 PROA 22 0.0000000000 + 350 22 THR HG23 3.0262216008 -12.2636622626 0.5983143253 PROA 22 0.0000000000 + 351 22 THR C 1.2365519397 -8.1567179490 -0.6138764695 PROA 22 0.0000000000 + 352 22 THR O 1.7316770979 -7.3837608997 -1.4352180927 PROA 22 0.0000000000 + 353 23 ILE N 0.6809702464 -7.6778455667 0.5138065547 PROA 23 0.0000000000 + 354 23 ILE H 0.1877311511 -8.2953733767 1.1215758897 PROA 23 0.0000000000 + 355 23 ILE CA 0.7897617550 -6.2916005471 0.9459559701 PROA 23 0.0000000000 + 356 23 ILE HA 0.4168590083 -5.6725143085 0.1434132325 PROA 23 0.0000000000 + 357 23 ILE CB -0.0505435116 -6.0335193722 2.1974393573 PROA 23 0.0000000000 + 358 23 ILE HB 0.1844643542 -6.8406123901 2.9238642883 PROA 23 0.0000000000 + 359 23 ILE CG2 0.2929565349 -4.6830924504 2.8695665280 PROA 23 0.0000000000 + 360 23 ILE HG21 0.1942893613 -3.8485178462 2.1428820904 PROA 23 0.0000000000 + 361 23 ILE HG22 1.3305295975 -4.6919711892 3.2666601974 PROA 23 0.0000000000 + 362 23 ILE HG23 -0.3939191795 -4.5068071061 3.7248132752 PROA 23 0.0000000000 + 363 23 ILE CG1 -1.5689423844 -6.1399718593 1.8956300926 PROA 23 0.0000000000 + 364 23 ILE HG13 -2.1028111008 -6.1274556877 2.8698726475 PROA 23 0.0000000000 + 365 23 ILE HG12 -1.7872637273 -7.1240784048 1.4285199106 PROA 23 0.0000000000 + 366 23 ILE CD1 -2.1242682563 -5.0288680793 0.9970433634 PROA 23 0.0000000000 + 367 23 ILE HD11 -1.6130281017 -5.0292816906 0.0106589591 PROA 23 0.0000000000 + 368 23 ILE HD12 -1.9861932321 -4.0306204904 1.4647581641 PROA 23 0.0000000000 + 369 23 ILE HD13 -3.2094941744 -5.1903324190 0.8223002549 PROA 23 0.0000000000 + 370 23 ILE C 2.2480372168 -5.8836432878 1.1179176014 PROA 23 0.0000000000 + 371 23 ILE O 2.6501577598 -4.8091482401 0.6870761019 PROA 23 0.0000000000 + 372 24 GLU N 3.0845204578 -6.7788229350 1.6731546697 PROA 24 0.0000000000 + 373 24 GLU H 2.6924243673 -7.5834915840 2.1122195704 PROA 24 0.0000000000 + 374 24 GLU CA 4.5378987542 -6.8038162022 1.5813774192 PROA 24 0.0000000000 + 375 24 GLU HA 4.9239326353 -6.0457167359 2.2467068478 PROA 24 0.0000000000 + 376 24 GLU CB 4.9951646246 -8.1932043104 2.1039469605 PROA 24 0.0000000000 + 377 24 GLU HB3 4.2322124380 -8.9052813989 1.7229335776 PROA 24 0.0000000000 + 378 24 GLU HB2 4.9022446538 -8.2235962001 3.2106372915 PROA 24 0.0000000000 + 379 24 GLU CG 6.3882413897 -8.7398234205 1.6928264516 PROA 24 0.0000000000 + 380 24 GLU HG3 7.1716305481 -8.3838430656 2.3956068879 PROA 24 0.0000000000 + 381 24 GLU HG2 6.6901603357 -8.4639348411 0.6598446228 PROA 24 0.0000000000 + 382 24 GLU CD 6.3774767660 -10.2689886044 1.6985525947 PROA 24 0.0000000000 + 383 24 GLU OE1 5.5559330935 -10.8337552886 0.9243991610 PROA 24 0.0000000000 + 384 24 GLU OE2 7.1718406357 -10.8709153788 2.4582966317 PROA 24 0.0000000000 + 385 24 GLU C 5.1286011311 -6.4867548839 0.2037547760 PROA 24 0.0000000000 + 386 24 GLU O 5.8849578566 -5.5273152741 0.0436837242 PROA 24 0.0000000000 + 387 25 ASN N 4.7617592349 -7.2547688727 -0.8487902496 PROA 25 0.0000000000 + 388 25 ASN H 4.2166027288 -8.0752620149 -0.6951531665 PROA 25 0.0000000000 + 389 25 ASN CA 5.1660335712 -7.0052366484 -2.2246950395 PROA 25 0.0000000000 + 390 25 ASN HA 6.2456142312 -6.9755423482 -2.2295818710 PROA 25 0.0000000000 + 391 25 ASN CB 4.6799145935 -8.1662547336 -3.1432974676 PROA 25 0.0000000000 + 392 25 ASN HB3 3.5766730734 -8.1318949691 -3.2697829281 PROA 25 0.0000000000 + 393 25 ASN HB2 4.9436760063 -9.1234372063 -2.6447464444 PROA 25 0.0000000000 + 394 25 ASN CG 5.3773395852 -8.1777357850 -4.5003272026 PROA 25 0.0000000000 + 395 25 ASN OD1 6.3728937650 -7.4965427991 -4.7461961439 PROA 25 0.0000000000 + 396 25 ASN ND2 4.8457400784 -8.9732917809 -5.4562611777 PROA 25 0.0000000000 + 397 25 ASN HD21 3.8740768357 -9.2095376174 -5.4486268273 PROA 25 0.0000000000 + 398 25 ASN HD22 5.3877501951 -9.1169558639 -6.2842621694 PROA 25 0.0000000000 + 399 25 ASN C 4.6832119074 -5.6471530285 -2.7374282023 PROA 25 0.0000000000 + 400 25 ASN O 5.4260802289 -4.8871441961 -3.3519902398 PROA 25 0.0000000000 + 401 26 VAL N 3.4241404216 -5.2631676415 -2.4480386217 PROA 26 0.0000000000 + 402 26 VAL H 2.8164658912 -5.8959331813 -1.9743843146 PROA 26 0.0000000000 + 403 26 VAL CA 2.9121684362 -3.9341740136 -2.7627819873 PROA 26 0.0000000000 + 404 26 VAL HA 3.0766211829 -3.7804923059 -3.8190666003 PROA 26 0.0000000000 + 405 26 VAL CB 1.4076961916 -3.8238142260 -2.5371892276 PROA 26 0.0000000000 + 406 26 VAL HB 1.1573810936 -4.1153332777 -1.4947497756 PROA 26 0.0000000000 + 407 26 VAL CG1 0.8935670978 -2.3900603831 -2.7907260685 PROA 26 0.0000000000 + 408 26 VAL HG11 1.2187969210 -2.0332114178 -3.7913285637 PROA 26 0.0000000000 + 409 26 VAL HG12 1.2692497724 -1.6855292944 -2.0181856630 PROA 26 0.0000000000 + 410 26 VAL HG13 -0.2167848798 -2.3738863387 -2.7564054943 PROA 26 0.0000000000 + 411 26 VAL CG2 0.7237221603 -4.7984648289 -3.5114160728 PROA 26 0.0000000000 + 412 26 VAL HG21 0.8564271954 -5.8505334531 -3.1799626313 PROA 26 0.0000000000 + 413 26 VAL HG22 1.1372580101 -4.7005773702 -4.5379282667 PROA 26 0.0000000000 + 414 26 VAL HG23 -0.3663314392 -4.5902611073 -3.5639077609 PROA 26 0.0000000000 + 415 26 VAL C 3.6828097045 -2.8100992472 -2.0773569604 PROA 26 0.0000000000 + 416 26 VAL O 4.0367321375 -1.8163449513 -2.7067653575 PROA 26 0.0000000000 + 417 27 LYS N 4.0372295303 -2.9614902667 -0.7869388603 PROA 27 0.0000000000 + 418 27 LYS H 3.7052324622 -3.7510347363 -0.2766385143 PROA 27 0.0000000000 + 419 27 LYS CA 4.9356999391 -2.0669542204 -0.0800528110 PROA 27 0.0000000000 + 420 27 LYS HA 4.5109859829 -1.0747990158 -0.1206203486 PROA 27 0.0000000000 + 421 27 LYS CB 5.0961327266 -2.4689617719 1.4066200523 PROA 27 0.0000000000 + 422 27 LYS HB3 5.9257611062 -1.8843757754 1.8586123234 PROA 27 0.0000000000 + 423 27 LYS HB2 5.3774647235 -3.5424479114 1.4595429463 PROA 27 0.0000000000 + 424 27 LYS CG 3.8599918273 -2.2383963332 2.2924585315 PROA 27 0.0000000000 + 425 27 LYS HG3 2.9735469058 -2.7642885478 1.8777612968 PROA 27 0.0000000000 + 426 27 LYS HG2 3.6224898452 -1.1532678107 2.3127120359 PROA 27 0.0000000000 + 427 27 LYS CD 4.1546506199 -2.7422227042 3.7123242512 PROA 27 0.0000000000 + 428 27 LYS HD3 5.0883927472 -2.2330163294 4.0335025738 PROA 27 0.0000000000 + 429 27 LYS HD2 4.3718121849 -3.8310743877 3.6727782916 PROA 27 0.0000000000 + 430 27 LYS CE 3.0625479441 -2.4853826341 4.7506448794 PROA 27 0.0000000000 + 431 27 LYS HE3 2.2038032012 -3.1747681479 4.6035886978 PROA 27 0.0000000000 + 432 27 LYS HE2 2.7041883101 -1.4351250189 4.6971860017 PROA 27 0.0000000000 + 433 27 LYS NZ 3.6258393837 -2.7222056397 6.0877534675 PROA 27 0.0000000000 + 434 27 LYS HZ1 4.3446783353 -2.0113731462 6.3318598432 PROA 27 0.0000000000 + 435 27 LYS HZ2 4.0943301781 -3.6506918227 6.0823026193 PROA 27 0.0000000000 + 436 27 LYS HZ3 2.8999384709 -2.8115715612 6.8271326916 PROA 27 0.0000000000 + 437 27 LYS C 6.3198097197 -1.9609627707 -0.7067664705 PROA 27 0.0000000000 + 438 27 LYS O 6.8582616045 -0.8666908616 -0.8650803296 PROA 27 0.0000000000 + 439 28 ALA N 6.9219064345 -3.0911537968 -1.1234021610 PROA 28 0.0000000000 + 440 28 ALA H 6.5025115550 -3.9762389253 -0.9370122037 PROA 28 0.0000000000 + 441 28 ALA CA 8.1589121655 -3.1075070007 -1.8806732528 PROA 28 0.0000000000 + 442 28 ALA HA 8.9085185837 -2.5915773064 -1.2990310469 PROA 28 0.0000000000 + 443 28 ALA CB 8.6105390913 -4.5648430884 -2.1008653123 PROA 28 0.0000000000 + 444 28 ALA HB1 7.8747437515 -5.1234391743 -2.7180335498 PROA 28 0.0000000000 + 445 28 ALA HB2 8.6973457562 -5.0867037411 -1.1239070981 PROA 28 0.0000000000 + 446 28 ALA HB3 9.5975403089 -4.6047237839 -2.6093520778 PROA 28 0.0000000000 + 447 28 ALA C 8.0521225243 -2.3686388844 -3.2153707673 PROA 28 0.0000000000 + 448 28 ALA O 8.9088986831 -1.5600613933 -3.5603919609 PROA 28 0.0000000000 + 449 29 LYS N 6.9473890287 -2.5783801080 -3.9575799984 PROA 29 0.0000000000 + 450 29 LYS H 6.3148083901 -3.2953011094 -3.6749583797 PROA 29 0.0000000000 + 451 29 LYS CA 6.5911264404 -1.8448325028 -5.1589568239 PROA 29 0.0000000000 + 452 29 LYS HA 7.4234792353 -1.9436935735 -5.8399973162 PROA 29 0.0000000000 + 453 29 LYS CB 5.3475511872 -2.4820838622 -5.8385607501 PROA 29 0.0000000000 + 454 29 LYS HB3 4.9843971403 -1.8270376745 -6.6591420586 PROA 29 0.0000000000 + 455 29 LYS HB2 4.5365397837 -2.5646690194 -5.0837355404 PROA 29 0.0000000000 + 456 29 LYS CG 5.5919166604 -3.8682986652 -6.4629723247 PROA 29 0.0000000000 + 457 29 LYS HG3 6.0126399907 -4.5557917512 -5.6983376519 PROA 29 0.0000000000 + 458 29 LYS HG2 6.3503475736 -3.7753130738 -7.2694816219 PROA 29 0.0000000000 + 459 29 LYS CD 4.2983350229 -4.4880585030 -7.0335288056 PROA 29 0.0000000000 + 460 29 LYS HD3 3.9082680124 -3.8183345523 -7.8295430265 PROA 29 0.0000000000 + 461 29 LYS HD2 3.5410131213 -4.5302703984 -6.2217389867 PROA 29 0.0000000000 + 462 29 LYS CE 4.5130897437 -5.9043029019 -7.5867040484 PROA 29 0.0000000000 + 463 29 LYS HE3 4.8032509408 -6.5903036814 -6.7623683795 PROA 29 0.0000000000 + 464 29 LYS HE2 5.3215019773 -5.8978260781 -8.3487731232 PROA 29 0.0000000000 + 465 29 LYS NZ 3.2917249121 -6.4335027593 -8.2206936445 PROA 29 0.0000000000 + 466 29 LYS HZ1 3.4263830420 -7.4126255694 -8.5444001155 PROA 29 0.0000000000 + 467 29 LYS HZ2 2.9595128099 -5.8233889559 -8.9946423641 PROA 29 0.0000000000 + 468 29 LYS HZ3 2.5132283521 -6.5265900298 -7.5374089992 PROA 29 0.0000000000 + 469 29 LYS C 6.4001406423 -0.3321135889 -4.9711561707 PROA 29 0.0000000000 + 470 29 LYS O 6.7962489265 0.4631990886 -5.8235381374 PROA 29 0.0000000000 + 471 30 ILE N 5.7742820415 0.1072216284 -3.8585839353 PROA 30 0.0000000000 + 472 30 ILE H 5.3494864191 -0.5686050132 -3.2612431652 PROA 30 0.0000000000 + 473 30 ILE CA 5.6837212035 1.4991599135 -3.4109582811 PROA 30 0.0000000000 + 474 30 ILE HA 5.2818295494 2.0790507497 -4.2286438796 PROA 30 0.0000000000 + 475 30 ILE CB 4.7230509420 1.6364746065 -2.2147858566 PROA 30 0.0000000000 + 476 30 ILE HB 5.0346757959 0.9022051090 -1.4414429364 PROA 30 0.0000000000 + 477 30 ILE CG2 4.7673325558 3.0509109368 -1.5813300019 PROA 30 0.0000000000 + 478 30 ILE HG21 4.5570634784 3.8286450492 -2.3463381723 PROA 30 0.0000000000 + 479 30 ILE HG22 5.7501261736 3.2644358906 -1.1092662034 PROA 30 0.0000000000 + 480 30 ILE HG23 4.0029539441 3.1323991582 -0.7792045919 PROA 30 0.0000000000 + 481 30 ILE CG1 3.2683032048 1.2881066774 -2.6113392598 PROA 30 0.0000000000 + 482 30 ILE HG13 3.2626513830 0.4359387073 -3.3241489626 PROA 30 0.0000000000 + 483 30 ILE HG12 2.8276906304 2.1616419651 -3.1377586387 PROA 30 0.0000000000 + 484 30 ILE CD1 2.3937057820 0.8888370133 -1.4138182690 PROA 30 0.0000000000 + 485 30 ILE HD11 2.3766636465 1.6862727138 -0.6404320824 PROA 30 0.0000000000 + 486 30 ILE HD12 2.7929386483 -0.0321744458 -0.9377173143 PROA 30 0.0000000000 + 487 30 ILE HD13 1.3502087209 0.6858894800 -1.7366909484 PROA 30 0.0000000000 + 488 30 ILE C 7.0295663905 2.1409279353 -3.0619046306 PROA 30 0.0000000000 + 489 30 ILE O 7.2840926267 3.3103261322 -3.3603666491 PROA 30 0.0000000000 + 490 31 GLN N 7.9196711333 1.3848404244 -2.3897261012 PROA 31 0.0000000000 + 491 31 GLN H 7.7282890435 0.4123309940 -2.2819890633 PROA 31 0.0000000000 + 492 31 GLN CA 8.9968172103 1.8901587367 -1.5515673194 PROA 31 0.0000000000 + 493 31 GLN HA 8.5334614178 2.3642554245 -0.6989628073 PROA 31 0.0000000000 + 494 31 GLN CB 9.8234319963 0.6819032519 -1.0227568919 PROA 31 0.0000000000 + 495 31 GLN HB3 9.9878529120 0.0094925557 -1.8917509475 PROA 31 0.0000000000 + 496 31 GLN HB2 9.1929831760 0.1316273489 -0.2919684599 PROA 31 0.0000000000 + 497 31 GLN CG 11.2028809085 1.0052241164 -0.3893817046 PROA 31 0.0000000000 + 498 31 GLN HG3 11.0681777467 1.7059092046 0.4622146785 PROA 31 0.0000000000 + 499 31 GLN HG2 11.8919198003 1.4737647882 -1.1242390161 PROA 31 0.0000000000 + 500 31 GLN CD 11.9063482461 -0.2414510343 0.1512755919 PROA 31 0.0000000000 + 501 31 GLN OE1 12.3221903458 -0.2937699220 1.3083669629 PROA 31 0.0000000000 + 502 31 GLN NE2 12.0611298969 -1.2768277521 -0.7041090620 PROA 31 0.0000000000 + 503 31 GLN HE21 12.5378755135 -2.0858945675 -0.3604167819 PROA 31 0.0000000000 + 504 31 GLN HE22 11.7181599760 -1.2051180675 -1.6407142788 PROA 31 0.0000000000 + 505 31 GLN C 9.9336975312 2.9430792986 -2.1216261834 PROA 31 0.0000000000 + 506 31 GLN O 10.1594344065 3.9791995935 -1.4986632422 PROA 31 0.0000000000 + 507 32 ASP N 10.4797516735 2.7392869330 -3.3306144464 PROA 32 0.0000000000 + 508 32 ASP H 10.2811744259 1.9298057923 -3.8777125413 PROA 32 0.0000000000 + 509 32 ASP CA 11.5149340236 3.5739850129 -3.9066337653 PROA 32 0.0000000000 + 510 32 ASP HA 12.2219014795 3.8106618674 -3.1252368644 PROA 32 0.0000000000 + 511 32 ASP CB 12.2970109748 2.7771993160 -5.0003087528 PROA 32 0.0000000000 + 512 32 ASP HB3 12.8884481408 1.9781554095 -4.5042731033 PROA 32 0.0000000000 + 513 32 ASP HB2 13.0007421349 3.4407987186 -5.5468609498 PROA 32 0.0000000000 + 514 32 ASP CG 11.3852811506 2.0920523289 -5.9955873505 PROA 32 0.0000000000 + 515 32 ASP OD1 11.3772006797 2.4571703441 -7.1950371919 PROA 32 0.0000000000 + 516 32 ASP OD2 10.5743276063 1.2250191159 -5.5739733400 PROA 32 0.0000000000 + 517 32 ASP C 11.0201065751 4.9324514349 -4.4169998570 PROA 32 0.0000000000 + 518 32 ASP O 11.8013532575 5.8705785426 -4.5460962118 PROA 32 0.0000000000 + 519 33 LYS N 9.7020565056 5.1069312403 -4.6669235941 PROA 33 0.0000000000 + 520 33 LYS H 9.0662054875 4.3576253232 -4.4988655339 PROA 33 0.0000000000 + 521 33 LYS CA 9.1739521095 6.3627614322 -5.1845378670 PROA 33 0.0000000000 + 522 33 LYS HA 9.9889591761 6.9552185354 -5.5733284227 PROA 33 0.0000000000 + 523 33 LYS CB 8.1741171642 6.2014050340 -6.3777442761 PROA 33 0.0000000000 + 524 33 LYS HB3 8.7627107330 5.9030317957 -7.2715301295 PROA 33 0.0000000000 + 525 33 LYS HB2 7.7556919736 7.2022665480 -6.6175725617 PROA 33 0.0000000000 + 526 33 LYS CG 7.0012647635 5.2102972087 -6.2016280571 PROA 33 0.0000000000 + 527 33 LYS HG3 6.0778911687 5.7039355508 -6.5731430749 PROA 33 0.0000000000 + 528 33 LYS HG2 6.8343384026 5.0172184896 -5.1203428821 PROA 33 0.0000000000 + 529 33 LYS CD 7.1508800212 3.8732724217 -6.9717454353 PROA 33 0.0000000000 + 530 33 LYS HD3 7.1092973800 4.0857360239 -8.0614477644 PROA 33 0.0000000000 + 531 33 LYS HD2 6.2897857037 3.2201053146 -6.7144317681 PROA 33 0.0000000000 + 532 33 LYS CE 8.4583189766 3.1477382302 -6.6470303812 PROA 33 0.0000000000 + 533 33 LYS HE3 8.5204741553 2.9759830709 -5.5511479882 PROA 33 0.0000000000 + 534 33 LYS HE2 9.3207405667 3.7690658294 -6.9702983567 PROA 33 0.0000000000 + 535 33 LYS NZ 8.6134498798 1.8220668996 -7.2749706452 PROA 33 0.0000000000 + 536 33 LYS HZ1 8.6599008522 1.8573118352 -8.3133349696 PROA 33 0.0000000000 + 537 33 LYS HZ2 7.8889084085 1.1730554854 -6.9069713694 PROA 33 0.0000000000 + 538 33 LYS HZ3 9.5313538254 1.4922440925 -6.9140422551 PROA 33 0.0000000000 + 539 33 LYS C 8.5669421594 7.2226024036 -4.0907088398 PROA 33 0.0000000000 + 540 33 LYS O 8.4018011682 8.4327824648 -4.2623235408 PROA 33 0.0000000000 + 541 34 GLU N 8.2895138449 6.6386769715 -2.9069708931 PROA 34 0.0000000000 + 542 34 GLU H 8.3484707719 5.6478993314 -2.8126698326 PROA 34 0.0000000000 + 543 34 GLU CA 7.8904132833 7.4026226428 -1.7377874475 PROA 34 0.0000000000 + 544 34 GLU HA 7.6228521596 8.4118272820 -2.0140429005 PROA 34 0.0000000000 + 545 34 GLU CB 6.6681721740 6.7518628325 -1.0287500791 PROA 34 0.0000000000 + 546 34 GLU HB3 6.4929534747 7.3058807260 -0.0818162916 PROA 34 0.0000000000 + 547 34 GLU HB2 6.8916856192 5.6941822716 -0.7724790655 PROA 34 0.0000000000 + 548 34 GLU CG 5.3324482455 6.8268402986 -1.8174488876 PROA 34 0.0000000000 + 549 34 GLU HG3 4.4858897195 6.5298100675 -1.1621377244 PROA 34 0.0000000000 + 550 34 GLU HG2 5.3694221700 6.1346827517 -2.6857064819 PROA 34 0.0000000000 + 551 34 GLU CD 5.0633893410 8.2256407079 -2.3368899613 PROA 34 0.0000000000 + 552 34 GLU OE1 5.1812866483 9.2129691779 -1.5649933896 PROA 34 0.0000000000 + 553 34 GLU OE2 4.8516797360 8.3895804977 -3.5677498243 PROA 34 0.0000000000 + 554 34 GLU C 9.0235791374 7.5663161713 -0.7394828707 PROA 34 0.0000000000 + 555 34 GLU O 9.0148685785 8.4853479125 0.0740168665 PROA 34 0.0000000000 + 556 35 GLY N 10.0556581547 6.6989734211 -0.7921929354 PROA 35 0.0000000000 + 557 35 GLY H 10.0636241491 5.9633176332 -1.4650644465 PROA 35 0.0000000000 + 558 35 GLY CA 11.1672763644 6.7051687795 0.1548625224 PROA 35 0.0000000000 + 559 35 GLY HA3 11.4769678293 7.7244393180 0.3325693357 PROA 35 0.0000000000 + 560 35 GLY HA2 11.9536809850 6.0957174779 -0.2653001997 PROA 35 0.0000000000 + 561 35 GLY C 10.8124531501 6.1065462405 1.4912414734 PROA 35 0.0000000000 + 562 35 GLY O 11.4212412400 6.4254041230 2.5079454419 PROA 35 0.0000000000 + 563 36 ILE N 9.8066411495 5.2121338163 1.5267990952 PROA 36 0.0000000000 + 564 36 ILE H 9.3811788108 4.9255515574 0.6718953702 PROA 36 0.0000000000 + 565 36 ILE CA 9.2556051117 4.6902341095 2.7685647983 PROA 36 0.0000000000 + 566 36 ILE HA 9.7531605442 5.1448665594 3.6124530008 PROA 36 0.0000000000 + 567 36 ILE CB 7.7645789630 5.0272702816 2.9453624861 PROA 36 0.0000000000 + 568 36 ILE HB 7.1711483459 4.4674950019 2.1911657242 PROA 36 0.0000000000 + 569 36 ILE CG2 7.3226453371 4.6177439290 4.3674872553 PROA 36 0.0000000000 + 570 36 ILE HG21 7.8634185936 5.2263209773 5.1234764485 PROA 36 0.0000000000 + 571 36 ILE HG22 7.5305100289 3.5448911992 4.5677378653 PROA 36 0.0000000000 + 572 36 ILE HG23 6.2322338734 4.7786745536 4.5068597920 PROA 36 0.0000000000 + 573 36 ILE CG1 7.4707580843 6.5356273909 2.7357380043 PROA 36 0.0000000000 + 574 36 ILE HG13 7.9494459851 6.8978354404 1.8008673497 PROA 36 0.0000000000 + 575 36 ILE HG12 7.9241210252 7.1108337229 3.5711549718 PROA 36 0.0000000000 + 576 36 ILE CD1 5.9741660343 6.8605989251 2.6275347460 PROA 36 0.0000000000 + 577 36 ILE HD11 5.4186388296 6.5523102445 3.5389449890 PROA 36 0.0000000000 + 578 36 ILE HD12 5.5307101881 6.3375033387 1.7534416831 PROA 36 0.0000000000 + 579 36 ILE HD13 5.8292284169 7.9524215260 2.4818002383 PROA 36 0.0000000000 + 580 36 ILE C 9.4650204291 3.1715756882 2.8061570784 PROA 36 0.0000000000 + 581 36 ILE O 8.8103956578 2.4496685662 2.0502365830 PROA 36 0.0000000000 + 582 37 PRO N 10.3533015657 2.6351972738 3.6443662209 PROA 37 0.0000000000 + 583 37 PRO CD 11.5240396118 3.3758283954 4.1264271768 PROA 37 0.0000000000 + 584 37 PRO HD3 11.2066818561 4.0546314937 4.9466902671 PROA 37 0.0000000000 + 585 37 PRO HD2 11.9971542253 3.9655129576 3.3123290891 PROA 37 0.0000000000 + 586 37 PRO CA 10.4761889723 1.2048387170 3.9384415471 PROA 37 0.0000000000 + 587 37 PRO HA 10.8360881671 0.7674999067 3.0188724259 PROA 37 0.0000000000 + 588 37 PRO CB 11.5274899395 1.1831863641 5.0555501505 PROA 37 0.0000000000 + 589 37 PRO HB3 12.0328224170 0.1973394667 5.1396037811 PROA 37 0.0000000000 + 590 37 PRO HB2 11.0573726309 1.4400233751 6.0288668937 PROA 37 0.0000000000 + 591 37 PRO CG 12.4818085780 2.3032670886 4.6464779461 PROA 37 0.0000000000 + 592 37 PRO HG3 13.1137414678 2.6674706234 5.4845338327 PROA 37 0.0000000000 + 593 37 PRO HG2 13.1306297005 1.9511821479 3.8161838041 PROA 37 0.0000000000 + 594 37 PRO C 9.2025488791 0.4517326133 4.3414105823 PROA 37 0.0000000000 + 595 37 PRO O 8.2739886679 1.1116749610 4.8119332804 PROA 37 0.0000000000 + 596 38 PRO N 9.0765035503 -0.8770433886 4.2328132166 PROA 38 0.0000000000 + 597 38 PRO CD 9.9496283492 -1.7117513979 3.3948866403 PROA 38 0.0000000000 + 598 38 PRO HD3 10.7802204133 -2.1016525845 4.0213176385 PROA 38 0.0000000000 + 599 38 PRO HD2 10.3569343286 -1.1694582508 2.5149201930 PROA 38 0.0000000000 + 600 38 PRO CA 7.8085257142 -1.5527575514 4.4989432714 PROA 38 0.0000000000 + 601 38 PRO HA 7.0482338656 -1.0588578981 3.9120704829 PROA 38 0.0000000000 + 602 38 PRO CB 8.0506077408 -3.0018354000 4.0436128185 PROA 38 0.0000000000 + 603 38 PRO HB3 7.1148002498 -3.5067018157 3.7215960973 PROA 38 0.0000000000 + 604 38 PRO HB2 8.5204899622 -3.6053617160 4.8493967229 PROA 38 0.0000000000 + 605 38 PRO CG 9.0524864783 -2.8496722867 2.9016009227 PROA 38 0.0000000000 + 606 38 PRO HG3 9.6167254553 -3.7848508112 2.6981419790 PROA 38 0.0000000000 + 607 38 PRO HG2 8.5226711521 -2.5346675498 1.9772694061 PROA 38 0.0000000000 + 608 38 PRO C 7.3556103446 -1.5119625050 5.9469815220 PROA 38 0.0000000000 + 609 38 PRO O 6.1480672663 -1.4792784805 6.1871576514 PROA 38 0.0000000000 + 610 39 ASP N 8.2729790193 -1.5252951695 6.9365538683 PROA 39 0.0000000000 + 611 39 ASP H 9.2502883570 -1.5030988444 6.7406387148 PROA 39 0.0000000000 + 612 39 ASP CA 7.9282876322 -1.3648331755 8.3370054576 PROA 39 0.0000000000 + 613 39 ASP HA 7.1800289299 -2.1109531153 8.5601978406 PROA 39 0.0000000000 + 614 39 ASP CB 9.1690811609 -1.6261991115 9.2508055983 PROA 39 0.0000000000 + 615 39 ASP HB3 9.6116756273 -2.6092332096 8.9823392496 PROA 39 0.0000000000 + 616 39 ASP HB2 8.8583423597 -1.6677386300 10.3166559080 PROA 39 0.0000000000 + 617 39 ASP CG 10.2739203317 -0.5877676756 9.1331079718 PROA 39 0.0000000000 + 618 39 ASP OD1 10.4874922056 -0.0589785679 8.0121636012 PROA 39 0.0000000000 + 619 39 ASP OD2 10.9654207423 -0.3314177670 10.1526545674 PROA 39 0.0000000000 + 620 39 ASP C 7.2882747979 0.0022261679 8.6065999428 PROA 39 0.0000000000 + 621 39 ASP O 6.2703067755 0.1155201671 9.2937512305 PROA 39 0.0000000000 + 622 40 GLN N 7.8749062826 1.0596882494 8.0265066215 PROA 40 0.0000000000 + 623 40 GLN H 8.7597202497 0.8922658688 7.5986246800 PROA 40 0.0000000000 + 624 40 GLN CA 7.3780030194 2.4146698591 7.9977246367 PROA 40 0.0000000000 + 625 40 GLN HA 7.2076434413 2.7137041594 9.0214217661 PROA 40 0.0000000000 + 626 40 GLN CB 8.4395963852 3.3716797691 7.4127056520 PROA 40 0.0000000000 + 627 40 GLN HB3 7.9966135847 4.3887241978 7.3518132442 PROA 40 0.0000000000 + 628 40 GLN HB2 8.7200880550 3.0507278924 6.3867252082 PROA 40 0.0000000000 + 629 40 GLN CG 9.7115517033 3.4246706799 8.2878543147 PROA 40 0.0000000000 + 630 40 GLN HG3 10.2809837552 2.4759966402 8.1874267775 PROA 40 0.0000000000 + 631 40 GLN HG2 9.4314250882 3.5413203691 9.3566119796 PROA 40 0.0000000000 + 632 40 GLN CD 10.6300137500 4.5778646933 7.8971250071 PROA 40 0.0000000000 + 633 40 GLN OE1 11.7339035423 4.3863812251 7.3796017139 PROA 40 0.0000000000 + 634 40 GLN NE2 10.1764446960 5.8214517851 8.1632396506 PROA 40 0.0000000000 + 635 40 GLN HE21 10.7321561418 6.5997428287 7.8709250629 PROA 40 0.0000000000 + 636 40 GLN HE22 9.3097085383 5.9127875346 8.6535729951 PROA 40 0.0000000000 + 637 40 GLN C 6.0419092596 2.5820574293 7.2940135765 PROA 40 0.0000000000 + 638 40 GLN O 5.1896083814 3.3513494163 7.7295935073 PROA 40 0.0000000000 + 639 41 GLN N 5.8093365720 1.8686999713 6.1805379975 PROA 41 0.0000000000 + 640 41 GLN H 6.5339857886 1.3041026564 5.7930817410 PROA 41 0.0000000000 + 641 41 GLN CA 4.5229035167 1.8698562071 5.5140821472 PROA 41 0.0000000000 + 642 41 GLN HA 4.2628564984 2.9075492893 5.3658643214 PROA 41 0.0000000000 + 643 41 GLN CB 4.5848662938 1.2059192277 4.1167846467 PROA 41 0.0000000000 + 644 41 GLN HB3 3.5561587692 1.1099787810 3.7082784522 PROA 41 0.0000000000 + 645 41 GLN HB2 5.0015876488 0.1818206056 4.2258091453 PROA 41 0.0000000000 + 646 41 GLN CG 5.4248193563 2.0053048707 3.0963602636 PROA 41 0.0000000000 + 647 41 GLN HG3 6.4824931414 2.0507080917 3.4333849859 PROA 41 0.0000000000 + 648 41 GLN HG2 5.0433932098 3.0438319210 2.9948877192 PROA 41 0.0000000000 + 649 41 GLN CD 5.3556104215 1.3528371659 1.7186421607 PROA 41 0.0000000000 + 650 41 GLN OE1 4.2704830749 1.0427850533 1.2275667433 PROA 41 0.0000000000 + 651 41 GLN NE2 6.5267249042 1.1290978748 1.0880061723 PROA 41 0.0000000000 + 652 41 GLN HE21 6.5197512867 0.5836233757 0.2499077109 PROA 41 0.0000000000 + 653 41 GLN HE22 7.3770514748 1.4811831448 1.4791335987 PROA 41 0.0000000000 + 654 41 GLN C 3.3720649967 1.2585719905 6.3111068551 PROA 41 0.0000000000 + 655 41 GLN O 3.3595285857 0.0749525615 6.6432960104 PROA 41 0.0000000000 + 656 42 ARG N 2.3382310706 2.0590920824 6.6157140886 PROA 42 0.0000000000 + 657 42 ARG H 2.3829322117 3.0398038795 6.4418890483 PROA 42 0.0000000000 + 658 42 ARG CA 1.1456309650 1.5968653635 7.2873613943 PROA 42 0.0000000000 + 659 42 ARG HA 1.1769101337 0.5286918263 7.4436560397 PROA 42 0.0000000000 + 660 42 ARG CB 1.0783024641 2.3099419097 8.6595087746 PROA 42 0.0000000000 + 661 42 ARG HB3 1.1602312406 3.4040773639 8.4849314578 PROA 42 0.0000000000 + 662 42 ARG HB2 1.9905986427 2.0144963390 9.2205333856 PROA 42 0.0000000000 + 663 42 ARG CG -0.1594081171 2.0434929575 9.5310111797 PROA 42 0.0000000000 + 664 42 ARG HG3 -0.2091099805 0.9585253712 9.7648832242 PROA 42 0.0000000000 + 665 42 ARG HG2 -1.0771386891 2.3218354908 8.9701038361 PROA 42 0.0000000000 + 666 42 ARG CD -0.0883466145 2.8667973683 10.8230305327 PROA 42 0.0000000000 + 667 42 ARG HD3 -0.0897110243 3.9504793427 10.5781783090 PROA 42 0.0000000000 + 668 42 ARG HD2 0.8300342393 2.6124497672 11.3941740541 PROA 42 0.0000000000 + 669 42 ARG NE -1.2914461832 2.5233262107 11.6369515138 PROA 42 0.0000000000 + 670 42 ARG HE -1.8488620865 1.7291343364 11.3949871461 PROA 42 0.0000000000 + 671 42 ARG CZ -1.6642846700 3.1395238765 12.7489715926 PROA 42 0.0000000000 + 672 42 ARG NH1 -1.0241465027 4.1731068174 13.2459609179 PROA 42 0.0000000000 + 673 42 ARG HH11 -0.2056855476 4.4959416193 12.7706724950 PROA 42 0.0000000000 + 674 42 ARG HH12 -1.3323972173 4.5894200961 14.1013349463 PROA 42 0.0000000000 + 675 42 ARG NH2 -2.7249750348 2.6606400504 13.3656059128 PROA 42 0.0000000000 + 676 42 ARG HH21 -3.1421789768 1.8510702516 12.9526446840 PROA 42 0.0000000000 + 677 42 ARG HH22 -3.0558201574 3.0695548360 14.2160941142 PROA 42 0.0000000000 + 678 42 ARG C -0.0586650053 1.8949398061 6.4058796141 PROA 42 0.0000000000 + 679 42 ARG O -0.4810763500 3.0369617022 6.2475236432 PROA 42 0.0000000000 + 680 43 LEU N -0.6462881200 0.8619597870 5.7772498354 PROA 43 0.0000000000 + 681 43 LEU H -0.3495879294 -0.0777092372 5.9289076331 PROA 43 0.0000000000 + 682 43 LEU CA -1.6453281181 1.0475272357 4.7388368077 PROA 43 0.0000000000 + 683 43 LEU HA -1.5919724686 2.0592660304 4.3647528502 PROA 43 0.0000000000 + 684 43 LEU CB -1.3775486141 0.1026486524 3.5396255850 PROA 43 0.0000000000 + 685 43 LEU HB3 -2.2295884210 0.1257834664 2.8270143260 PROA 43 0.0000000000 + 686 43 LEU HB2 -1.2837779030 -0.9332756902 3.9299964224 PROA 43 0.0000000000 + 687 43 LEU CG -0.1024752795 0.4383284374 2.7325363023 PROA 43 0.0000000000 + 688 43 LEU HG 0.7120044145 0.7102579189 3.4375172964 PROA 43 0.0000000000 + 689 43 LEU CD1 0.3787128220 -0.7784158057 1.9271510251 PROA 43 0.0000000000 + 690 43 LEU HD11 -0.3998561908 -1.1033549535 1.2042640266 PROA 43 0.0000000000 + 691 43 LEU HD12 0.6121004635 -1.6295849444 2.6019558950 PROA 43 0.0000000000 + 692 43 LEU HD13 1.2981621746 -0.5257362515 1.3569862544 PROA 43 0.0000000000 + 693 43 LEU CD2 -0.3397314004 1.6224409917 1.7831050301 PROA 43 0.0000000000 + 694 43 LEU HD21 -0.6837350411 2.5184238095 2.3427453631 PROA 43 0.0000000000 + 695 43 LEU HD22 -1.1074740187 1.3620082863 1.0234560538 PROA 43 0.0000000000 + 696 43 LEU HD23 0.5995843195 1.8781146316 1.2477183045 PROA 43 0.0000000000 + 697 43 LEU C -3.0666741524 0.8580040889 5.2490425602 PROA 43 0.0000000000 + 698 43 LEU O -3.3458837126 0.0053967942 6.0917529585 PROA 43 0.0000000000 + 699 44 ILE N -4.0004546347 1.6826778487 4.7395892381 PROA 44 0.0000000000 + 700 44 ILE H -3.7134669765 2.4290808436 4.1441653395 PROA 44 0.0000000000 + 701 44 ILE CA -5.4192045327 1.6575859600 5.0512463509 PROA 44 0.0000000000 + 702 44 ILE HA -5.6391261328 0.8175408986 5.6933982278 PROA 44 0.0000000000 + 703 44 ILE CB -5.8752164306 2.9613152119 5.7248841651 PROA 44 0.0000000000 + 704 44 ILE HB -5.7290516000 3.7954532837 5.0057384662 PROA 44 0.0000000000 + 705 44 ILE CG2 -7.3804777399 2.8929952082 6.0775856269 PROA 44 0.0000000000 + 706 44 ILE HG21 -7.5966468861 1.9952983507 6.6954305926 PROA 44 0.0000000000 + 707 44 ILE HG22 -8.0121746284 2.8539400765 5.1644843618 PROA 44 0.0000000000 + 708 44 ILE HG23 -7.6755123543 3.7949550898 6.6552914861 PROA 44 0.0000000000 + 709 44 ILE CG1 -5.0230580772 3.3278851454 6.9721104320 PROA 44 0.0000000000 + 710 44 ILE HG13 -5.3750496806 4.3131636369 7.3458071817 PROA 44 0.0000000000 + 711 44 ILE HG12 -3.9639389639 3.4644604264 6.6656224005 PROA 44 0.0000000000 + 712 44 ILE CD1 -5.0905442353 2.3134602211 8.1198422757 PROA 44 0.0000000000 + 713 44 ILE HD11 -4.7278850837 1.3203334137 7.7785250955 PROA 44 0.0000000000 + 714 44 ILE HD12 -6.1308961084 2.1991211684 8.4925560405 PROA 44 0.0000000000 + 715 44 ILE HD13 -4.4507652352 2.6439026954 8.9658989294 PROA 44 0.0000000000 + 716 44 ILE C -6.2037986695 1.4728854712 3.7541492758 PROA 44 0.0000000000 + 717 44 ILE O -5.9972297701 2.1942488304 2.7781748636 PROA 44 0.0000000000 + 718 45 PHE N -7.1450924440 0.5103811217 3.7035536919 PROA 45 0.0000000000 + 719 45 PHE H -7.3029768508 -0.0801290111 4.4911952747 PROA 45 0.0000000000 + 720 45 PHE CA -8.0441452640 0.3495966483 2.5729104983 PROA 45 0.0000000000 + 721 45 PHE HA -8.2637969898 1.3300768179 2.1769158136 PROA 45 0.0000000000 + 722 45 PHE CB -7.4083222425 -0.4890981270 1.4199556158 PROA 45 0.0000000000 + 723 45 PHE HB3 -6.9094714692 -1.3823200490 1.8531109237 PROA 45 0.0000000000 + 724 45 PHE HB2 -6.6304034142 0.1255500431 0.9185873708 PROA 45 0.0000000000 + 725 45 PHE CG -8.3953639476 -0.9759372201 0.3828250158 PROA 45 0.0000000000 + 726 45 PHE CD1 -8.8383993123 -0.1249105252 -0.6421508106 PROA 45 0.0000000000 + 727 45 PHE HD1 -8.4529024577 0.8820576146 -0.7038519124 PROA 45 0.0000000000 + 728 45 PHE CE1 -9.7732011710 -0.5740027138 -1.5843370884 PROA 45 0.0000000000 + 729 45 PHE HE1 -10.1038667742 0.0752228112 -2.3815615821 PROA 45 0.0000000000 + 730 45 PHE CZ -10.2606270194 -1.8846881946 -1.5175229509 PROA 45 0.0000000000 + 731 45 PHE HZ -10.9558452085 -2.2453682308 -2.2611502870 PROA 45 0.0000000000 + 732 45 PHE CD2 -8.9014356194 -2.2869821023 0.4472686743 PROA 45 0.0000000000 + 733 45 PHE HD2 -8.5563347575 -2.9559226778 1.2217515061 PROA 45 0.0000000000 + 734 45 PHE CE2 -9.8292015529 -2.7401401641 -0.4982652176 PROA 45 0.0000000000 + 735 45 PHE HE2 -10.1936584607 -3.7563206474 -0.4674575951 PROA 45 0.0000000000 + 736 45 PHE C -9.3808525886 -0.2095133086 3.0338606696 PROA 45 0.0000000000 + 737 45 PHE O -9.4261800652 -1.0641972295 3.9120161061 PROA 45 0.0000000000 + 738 46 ALA N -10.4978666141 0.2617179274 2.4270900134 PROA 46 0.0000000000 + 739 46 ALA H -10.3713204884 0.9031368710 1.6743776680 PROA 46 0.0000000000 + 740 46 ALA CA -11.8833773183 -0.1487593378 2.6331165894 PROA 46 0.0000000000 + 741 46 ALA HA -12.4628691356 0.7623449576 2.6112347497 PROA 46 0.0000000000 + 742 46 ALA CB -12.3609999296 -0.9997617170 1.4402159654 PROA 46 0.0000000000 + 743 46 ALA HB1 -11.7940691775 -1.9537059886 1.3863655880 PROA 46 0.0000000000 + 744 46 ALA HB2 -12.1916438551 -0.4550590155 0.4868331128 PROA 46 0.0000000000 + 745 46 ALA HB3 -13.4445430619 -1.2333742185 1.5155867596 PROA 46 0.0000000000 + 746 46 ALA C -12.2342538818 -0.8173207896 3.9648621865 PROA 46 0.0000000000 + 747 46 ALA O -12.4249275287 -2.0331130157 4.0481134260 PROA 46 0.0000000000 + 748 47 GLY N -12.2754820118 -0.0006207646 5.0428866617 PROA 47 0.0000000000 + 749 47 GLY H -12.0762431813 0.9679453719 4.9156369335 PROA 47 0.0000000000 + 750 47 GLY CA -12.6304158254 -0.4057743144 6.4014511526 PROA 47 0.0000000000 + 751 47 GLY HA3 -13.5004942690 -1.0436005300 6.3510301008 PROA 47 0.0000000000 + 752 47 GLY HA2 -12.8163726501 0.4916320616 6.9728368780 PROA 47 0.0000000000 + 753 47 GLY C -11.5765775978 -1.1789450421 7.1511004503 PROA 47 0.0000000000 + 754 47 GLY O -11.8619915542 -1.7536167534 8.1947694770 PROA 47 0.0000000000 + 755 48 LYS N -10.3304270809 -1.2334828278 6.6474836353 PROA 48 0.0000000000 + 756 48 LYS H -10.1001050809 -0.7992485078 5.7800729497 PROA 48 0.0000000000 + 757 48 LYS CA -9.3341313323 -2.1521795109 7.1581853878 PROA 48 0.0000000000 + 758 48 LYS HA -9.5632669101 -2.4082916190 8.1820523269 PROA 48 0.0000000000 + 759 48 LYS CB -9.2935050286 -3.4514543837 6.2961654787 PROA 48 0.0000000000 + 760 48 LYS HB3 -8.5285200159 -4.1448056512 6.7065104153 PROA 48 0.0000000000 + 761 48 LYS HB2 -8.9796405356 -3.1734630068 5.2673158267 PROA 48 0.0000000000 + 762 48 LYS CG -10.6465066363 -4.1921377420 6.2340791776 PROA 48 0.0000000000 + 763 48 LYS HG3 -11.4372709054 -3.5185778544 5.8399604935 PROA 48 0.0000000000 + 764 48 LYS HG2 -10.9432562844 -4.4548333297 7.2719865392 PROA 48 0.0000000000 + 765 48 LYS CD -10.6400936692 -5.4722475472 5.3808068508 PROA 48 0.0000000000 + 766 48 LYS HD3 -11.6294400279 -5.9698030992 5.4699883296 PROA 48 0.0000000000 + 767 48 LYS HD2 -9.8949405684 -6.1663704910 5.8249478330 PROA 48 0.0000000000 + 768 48 LYS CE -10.2917333651 -5.2875526039 3.8940226185 PROA 48 0.0000000000 + 769 48 LYS HE3 -10.2640987322 -6.2902951414 3.4164605917 PROA 48 0.0000000000 + 770 48 LYS HE2 -9.2978721396 -4.8076439912 3.7665538228 PROA 48 0.0000000000 + 771 48 LYS NZ -11.2959000431 -4.4821433244 3.1614376314 PROA 48 0.0000000000 + 772 48 LYS HZ1 -11.3842629943 -3.5247380666 3.5578807581 PROA 48 0.0000000000 + 773 48 LYS HZ2 -12.2269902730 -4.9421221390 3.2170302899 PROA 48 0.0000000000 + 774 48 LYS HZ3 -11.0103899230 -4.4359988586 2.1624608050 PROA 48 0.0000000000 + 775 48 LYS C -7.9510754436 -1.5145848620 7.1577970074 PROA 48 0.0000000000 + 776 48 LYS O -7.5910627370 -0.7314461720 6.2797957901 PROA 48 0.0000000000 + 777 49 GLN N -7.1281978327 -1.8582341185 8.1672160113 PROA 49 0.0000000000 + 778 49 GLN H -7.4394591539 -2.4914419903 8.8716116010 PROA 49 0.0000000000 + 779 49 GLN CA -5.7081941329 -1.5642947747 8.1937869301 PROA 49 0.0000000000 + 780 49 GLN HA -5.4802687619 -0.7503522709 7.5215157816 PROA 49 0.0000000000 + 781 49 GLN CB -5.2279174580 -1.2269343068 9.6299183454 PROA 49 0.0000000000 + 782 49 GLN HB3 -5.4953881703 -2.0788755159 10.2909604469 PROA 49 0.0000000000 + 783 49 GLN HB2 -5.8051907105 -0.3435224582 9.9772799934 PROA 49 0.0000000000 + 784 49 GLN CG -3.7129850770 -0.9227683963 9.7475865140 PROA 49 0.0000000000 + 785 49 GLN HG3 -3.4636787494 -0.0048165653 9.1735387089 PROA 49 0.0000000000 + 786 49 GLN HG2 -3.1022238759 -1.7541205271 9.3350998061 PROA 49 0.0000000000 + 787 49 GLN CD -3.3034776288 -0.7029894406 11.2023125092 PROA 49 0.0000000000 + 788 49 GLN OE1 -3.1029198150 0.4266486935 11.6618400264 PROA 49 0.0000000000 + 789 49 GLN NE2 -3.1625658421 -1.8126761313 11.9618183956 PROA 49 0.0000000000 + 790 49 GLN HE21 -2.8897074099 -1.7072775689 12.9180816018 PROA 49 0.0000000000 + 791 49 GLN HE22 -3.3118585345 -2.7131110880 11.5532494805 PROA 49 0.0000000000 + 792 49 GLN C -4.9960113650 -2.8027863903 7.6942094717 PROA 49 0.0000000000 + 793 49 GLN O -5.3571600881 -3.9127351222 8.0764018239 PROA 49 0.0000000000 + 794 50 LEU N -4.0057187280 -2.6499073262 6.7992981212 PROA 50 0.0000000000 + 795 50 LEU H -3.6905663033 -1.7465512943 6.5188773756 PROA 50 0.0000000000 + 796 50 LEU CA -3.4955191112 -3.7680216626 6.0331940896 PROA 50 0.0000000000 + 797 50 LEU HA -4.2354410313 -4.5546419265 6.0452001930 PROA 50 0.0000000000 + 798 50 LEU CB -3.2774050693 -3.3775724274 4.5444379931 PROA 50 0.0000000000 + 799 50 LEU HB3 -3.1340343330 -4.3032640005 3.9470591210 PROA 50 0.0000000000 + 800 50 LEU HB2 -2.3418506381 -2.7842333071 4.4607249152 PROA 50 0.0000000000 + 801 50 LEU CG -4.4121505845 -2.5400611693 3.8991014863 PROA 50 0.0000000000 + 802 50 LEU HG -4.4721771415 -1.5678886464 4.4335155718 PROA 50 0.0000000000 + 803 50 LEU CD1 -4.0693620610 -2.2355513690 2.4334421693 PROA 50 0.0000000000 + 804 50 LEU HD11 -4.1537875042 -3.1613826568 1.8251414198 PROA 50 0.0000000000 + 805 50 LEU HD12 -3.0262058172 -1.8646975365 2.3406363757 PROA 50 0.0000000000 + 806 50 LEU HD13 -4.7541462596 -1.4682269007 2.0131998861 PROA 50 0.0000000000 + 807 50 LEU CD2 -5.7956984843 -3.2063259622 3.9919341950 PROA 50 0.0000000000 + 808 50 LEU HD21 -6.0225897434 -3.5224438451 5.0325640868 PROA 50 0.0000000000 + 809 50 LEU HD22 -5.8291358209 -4.1024588127 3.3360774356 PROA 50 0.0000000000 + 810 50 LEU HD23 -6.5916914839 -2.5024973690 3.6673718871 PROA 50 0.0000000000 + 811 50 LEU C -2.2151064439 -4.3549952754 6.6222894739 PROA 50 0.0000000000 + 812 50 LEU O -1.1682333153 -3.7079360205 6.6546459332 PROA 50 0.0000000000 + 813 51 GLU N -2.3006737253 -5.6109505753 7.1095614947 PROA 51 0.0000000000 + 814 51 GLU H -3.1879290118 -6.0653115456 7.1280852916 PROA 51 0.0000000000 + 815 51 GLU CA -1.1967721054 -6.4942342079 7.4492657947 PROA 51 0.0000000000 + 816 51 GLU HA -0.5460779276 -5.9754952288 8.1376751803 PROA 51 0.0000000000 + 817 51 GLU CB -1.7622070432 -7.7784067687 8.1239358159 PROA 51 0.0000000000 + 818 51 GLU HB3 -2.4864007444 -8.2125239699 7.4018508101 PROA 51 0.0000000000 + 819 51 GLU HB2 -2.3580790482 -7.4790424621 9.0125521775 PROA 51 0.0000000000 + 820 51 GLU CG -0.7563380270 -8.8852519683 8.5597199822 PROA 51 0.0000000000 + 821 51 GLU HG3 -0.7093220309 -8.9201457934 9.6691761255 PROA 51 0.0000000000 + 822 51 GLU HG2 0.2730129612 -8.6921757489 8.1889382353 PROA 51 0.0000000000 + 823 51 GLU CD -1.1637851093 -10.2825516787 8.0919560982 PROA 51 0.0000000000 + 824 51 GLU OE1 -0.3343946069 -10.9682234584 7.4423514904 PROA 51 0.0000000000 + 825 51 GLU OE2 -2.3215303468 -10.6983202470 8.3453189757 PROA 51 0.0000000000 + 826 51 GLU C -0.3671124939 -6.8807544266 6.2306374748 PROA 51 0.0000000000 + 827 51 GLU O -0.9072778499 -7.1620232433 5.1636519189 PROA 51 0.0000000000 + 828 52 ASP N 0.9695223302 -6.9104072754 6.3787003051 PROA 52 0.0000000000 + 829 52 ASP H 1.3960374577 -6.5482952875 7.2039085940 PROA 52 0.0000000000 + 830 52 ASP CA 1.9551367283 -7.2049375229 5.3615475582 PROA 52 0.0000000000 + 831 52 ASP HA 1.8561854367 -6.4595630469 4.5862891698 PROA 52 0.0000000000 + 832 52 ASP CB 3.3726958107 -7.0984304932 5.9931536135 PROA 52 0.0000000000 + 833 52 ASP HB3 4.1535518253 -7.3633525585 5.2485723884 PROA 52 0.0000000000 + 834 52 ASP HB2 3.4611040826 -7.7934221749 6.8554131780 PROA 52 0.0000000000 + 835 52 ASP CG 3.6566654203 -5.6970127947 6.4875675456 PROA 52 0.0000000000 + 836 52 ASP OD1 4.6802950947 -5.1059861433 6.0550107648 PROA 52 0.0000000000 + 837 52 ASP OD2 2.8672969273 -5.1254755202 7.2883498082 PROA 52 0.0000000000 + 838 52 ASP C 1.8095617290 -8.5564395598 4.6591763518 PROA 52 0.0000000000 + 839 52 ASP O 1.9906007228 -8.6506730133 3.4465257055 PROA 52 0.0000000000 + 840 53 GLY N 1.4689098712 -9.6362860854 5.3904799710 PROA 53 0.0000000000 + 841 53 GLY H 1.2277543635 -9.5595024318 6.3548228859 PROA 53 0.0000000000 + 842 53 GLY CA 1.4289687308 -10.9871714376 4.8415228200 PROA 53 0.0000000000 + 843 53 GLY HA3 1.5337107069 -11.6676280278 5.6736330937 PROA 53 0.0000000000 + 844 53 GLY HA2 2.2162590714 -11.1051154420 4.1116850536 PROA 53 0.0000000000 + 845 53 GLY C 0.1352986806 -11.3365119661 4.1598506268 PROA 53 0.0000000000 + 846 53 GLY O 0.0236276547 -12.3895469197 3.5329992734 PROA 53 0.0000000000 + 847 54 ARG N -0.9090595789 -10.4975976437 4.3027641572 PROA 54 0.0000000000 + 848 54 ARG H -0.8102987149 -9.6929490927 4.8831047638 PROA 54 0.0000000000 + 849 54 ARG CA -2.1185188226 -10.5965915966 3.5059887514 PROA 54 0.0000000000 + 850 54 ARG HA -2.4434298705 -11.6265344894 3.5130938571 PROA 54 0.0000000000 + 851 54 ARG CB -3.2956659014 -9.7301181686 4.0182345841 PROA 54 0.0000000000 + 852 54 ARG HB3 -4.1106587719 -9.7384865564 3.2632262345 PROA 54 0.0000000000 + 853 54 ARG HB2 -2.9202167276 -8.6867477067 4.0870664322 PROA 54 0.0000000000 + 854 54 ARG CG -3.9498300123 -10.1229290452 5.3648090616 PROA 54 0.0000000000 + 855 54 ARG HG3 -4.8894067412 -9.5344429789 5.4369271263 PROA 54 0.0000000000 + 856 54 ARG HG2 -3.2988089016 -9.7789399756 6.1967723396 PROA 54 0.0000000000 + 857 54 ARG CD -4.3615296041 -11.5906417027 5.5697483051 PROA 54 0.0000000000 + 858 54 ARG HD3 -4.6558444623 -12.0823280000 4.6179372071 PROA 54 0.0000000000 + 859 54 ARG HD2 -5.2270787721 -11.6418864408 6.2643853703 PROA 54 0.0000000000 + 860 54 ARG NE -3.2251215727 -12.2747839729 6.2502887553 PROA 54 0.0000000000 + 861 54 ARG HE -2.8344598665 -11.8037211503 7.0411637303 PROA 54 0.0000000000 + 862 54 ARG CZ -2.4249694725 -13.1726131752 5.7001268192 PROA 54 0.0000000000 + 863 54 ARG NH1 -2.6832188015 -13.8233467214 4.5841102146 PROA 54 0.0000000000 + 864 54 ARG HH11 -3.4443721445 -13.5238228310 4.0088443686 PROA 54 0.0000000000 + 865 54 ARG HH12 -1.9133689024 -14.2322146965 4.0940509432 PROA 54 0.0000000000 + 866 54 ARG NH2 -1.2408851040 -13.3222372016 6.2603269466 PROA 54 0.0000000000 + 867 54 ARG HH21 -0.9759678120 -12.5614404093 6.8527852505 PROA 54 0.0000000000 + 868 54 ARG HH22 -0.5264626414 -13.7248083843 5.6880184935 PROA 54 0.0000000000 + 869 54 ARG C -1.8890611132 -10.2958644432 2.0428382697 PROA 54 0.0000000000 + 870 54 ARG O -1.0433584841 -9.4832903155 1.6768176751 PROA 54 0.0000000000 + 871 55 THR N -2.6554043234 -10.9414299144 1.1548396513 PROA 55 0.0000000000 + 872 55 THR H -3.2917258347 -11.6545589280 1.4386545734 PROA 55 0.0000000000 + 873 55 THR CA -2.6512821902 -10.5899134806 -0.2545775809 PROA 55 0.0000000000 + 874 55 THR HA -1.6681841250 -10.2273714271 -0.5162672590 PROA 55 0.0000000000 + 875 55 THR CB -2.9402255977 -11.7604042131 -1.1935487451 PROA 55 0.0000000000 + 876 55 THR HB -2.7183260086 -11.4762456547 -2.2444224306 PROA 55 0.0000000000 + 877 55 THR OG1 -4.2948065197 -12.1649787631 -1.1005272472 PROA 55 0.0000000000 + 878 55 THR HG1 -4.3984680167 -12.9352787084 -1.6639918165 PROA 55 0.0000000000 + 879 55 THR CG2 -2.0630810239 -12.9634424536 -0.8210833105 PROA 55 0.0000000000 + 880 55 THR HG21 -2.3376373692 -13.3604672924 0.1795723096 PROA 55 0.0000000000 + 881 55 THR HG22 -0.9914190621 -12.6706861445 -0.8086269340 PROA 55 0.0000000000 + 882 55 THR HG23 -2.1929571683 -13.7812989848 -1.5617339360 PROA 55 0.0000000000 + 883 55 THR C -3.6284322668 -9.4617529110 -0.5460578792 PROA 55 0.0000000000 + 884 55 THR O -4.4414272906 -9.0276862957 0.2752596239 PROA 55 0.0000000000 + 885 56 LEU N -3.5885151341 -8.9563585274 -1.7871118912 PROA 56 0.0000000000 + 886 56 LEU H -2.8299680303 -9.1942308547 -2.3888028526 PROA 56 0.0000000000 + 887 56 LEU CA -4.6383914348 -8.1335209604 -2.3409024410 PROA 56 0.0000000000 + 888 56 LEU HA -4.8032908799 -7.3154766958 -1.6553285948 PROA 56 0.0000000000 + 889 56 LEU CB -4.2128220630 -7.5632241651 -3.7100427345 PROA 56 0.0000000000 + 890 56 LEU HB3 -5.0512746198 -6.9861875791 -4.1554050637 PROA 56 0.0000000000 + 891 56 LEU HB2 -3.9786067982 -8.4097872007 -4.3903332998 PROA 56 0.0000000000 + 892 56 LEU CG -2.9655062840 -6.6519398374 -3.6675737139 PROA 56 0.0000000000 + 893 56 LEU HG -2.0672918472 -7.2957123226 -3.5531672907 PROA 56 0.0000000000 + 894 56 LEU CD1 -2.8450992921 -5.8827368015 -4.9847049814 PROA 56 0.0000000000 + 895 56 LEU HD11 -3.7353731570 -5.2382705980 -5.1471752216 PROA 56 0.0000000000 + 896 56 LEU HD12 -2.7573637950 -6.5840679449 -5.8418850815 PROA 56 0.0000000000 + 897 56 LEU HD13 -1.9405808533 -5.2378701162 -4.9669985291 PROA 56 0.0000000000 + 898 56 LEU CD2 -2.9756311302 -5.6609098047 -2.4970310446 PROA 56 0.0000000000 + 899 56 LEU HD21 -2.9737392063 -6.1987669430 -1.5249056418 PROA 56 0.0000000000 + 900 56 LEU HD22 -3.8785567363 -5.0167696216 -2.5612942257 PROA 56 0.0000000000 + 901 56 LEU HD23 -2.0780066457 -5.0066483231 -2.5201225011 PROA 56 0.0000000000 + 902 56 LEU C -5.9924157708 -8.8335740444 -2.4216256473 PROA 56 0.0000000000 + 903 56 LEU O -7.0187205353 -8.2221866806 -2.1220994967 PROA 56 0.0000000000 + 904 57 SER N -6.0479363590 -10.1391259937 -2.7799894623 PROA 57 0.0000000000 + 905 57 SER H -5.2218890781 -10.6353985724 -3.0356618759 PROA 57 0.0000000000 + 906 57 SER CA -7.2840976099 -10.9192700228 -2.7120182682 PROA 57 0.0000000000 + 907 57 SER HA -8.0140169445 -10.3762368153 -3.2940260117 PROA 57 0.0000000000 + 908 57 SER CB -7.2109729637 -12.3478620903 -3.3382527840 PROA 57 0.0000000000 + 909 57 SER HB3 -6.9006525988 -12.2308902693 -4.3986017444 PROA 57 0.0000000000 + 910 57 SER HB2 -8.2161294243 -12.8211074645 -3.3337447466 PROA 57 0.0000000000 + 911 57 SER OG -6.2725710925 -13.2239596614 -2.7104847686 PROA 57 0.0000000000 + 912 57 SER HG -6.5429319350 -13.3643944085 -1.8001095002 PROA 57 0.0000000000 + 913 57 SER C -7.8767398444 -11.0142843197 -1.3148198734 PROA 57 0.0000000000 + 914 57 SER O -9.0791376025 -10.8124601000 -1.1507347132 PROA 57 0.0000000000 + 915 58 ASP N -7.0406746845 -11.2392765536 -0.2741123130 PROA 58 0.0000000000 + 916 58 ASP H -6.0788174628 -11.4454251748 -0.4364157227 PROA 58 0.0000000000 + 917 58 ASP CA -7.4416469456 -11.3396332954 1.1241758647 PROA 58 0.0000000000 + 918 58 ASP HA -8.1084945655 -12.1826783245 1.2290060347 PROA 58 0.0000000000 + 919 58 ASP CB -6.1961329883 -11.5171635428 2.0412029404 PROA 58 0.0000000000 + 920 58 ASP HB3 -6.4922514055 -11.4944441221 3.1117722879 PROA 58 0.0000000000 + 921 58 ASP HB2 -5.4782734655 -10.6916837949 1.8473424836 PROA 58 0.0000000000 + 922 58 ASP CG -5.4473775746 -12.8223656586 1.8306823344 PROA 58 0.0000000000 + 923 58 ASP OD1 -4.3558566582 -12.9434828169 2.4595207006 PROA 58 0.0000000000 + 924 58 ASP OD2 -5.9515731902 -13.7118961219 1.1083468935 PROA 58 0.0000000000 + 925 58 ASP C -8.1831913407 -10.0985953717 1.6200940345 PROA 58 0.0000000000 + 926 58 ASP O -9.1771186056 -10.1666731760 2.3432088674 PROA 58 0.0000000000 + 927 59 TYR N -7.7136291994 -8.9011345642 1.2201877982 PROA 59 0.0000000000 + 928 59 TYR H -6.8792904012 -8.8765547215 0.6749506325 PROA 59 0.0000000000 + 929 59 TYR CA -8.3214505863 -7.6526105332 1.6337830726 PROA 59 0.0000000000 + 930 59 TYR HA -8.9314889641 -7.8406259843 2.5049336920 PROA 59 0.0000000000 + 931 59 TYR CB -7.2261123781 -6.6047302780 1.9689157073 PROA 59 0.0000000000 + 932 59 TYR HB3 -7.6292507307 -5.5703744866 2.0125915217 PROA 59 0.0000000000 + 933 59 TYR HB2 -6.4449293553 -6.6389818299 1.1796749754 PROA 59 0.0000000000 + 934 59 TYR CG -6.5890518644 -6.8537379938 3.3131631163 PROA 59 0.0000000000 + 935 59 TYR CD1 -5.2029005619 -6.6890135451 3.4660695528 PROA 59 0.0000000000 + 936 59 TYR HD1 -4.5870172947 -6.4855545401 2.6025344009 PROA 59 0.0000000000 + 937 59 TYR CE1 -4.6158304633 -6.7489012023 4.7355431945 PROA 59 0.0000000000 + 938 59 TYR HE1 -3.5479388695 -6.6242293033 4.8378407619 PROA 59 0.0000000000 + 939 59 TYR CZ -5.4041794874 -6.9910613897 5.8643016073 PROA 59 0.0000000000 + 940 59 TYR OH -4.8164456720 -7.0495746901 7.1387144007 PROA 59 0.0000000000 + 941 59 TYR HH -5.4248373232 -7.5026214766 7.7271094367 PROA 59 0.0000000000 + 942 59 TYR CD2 -7.3613972495 -7.1331922590 4.4583168008 PROA 59 0.0000000000 + 943 59 TYR HD2 -8.4271042097 -7.2912805486 4.3829722477 PROA 59 0.0000000000 + 944 59 TYR CE2 -6.7748946302 -7.2025547661 5.7267400109 PROA 59 0.0000000000 + 945 59 TYR HE2 -7.3847704220 -7.4118882892 6.5931295127 PROA 59 0.0000000000 + 946 59 TYR C -9.3109110664 -7.0583120633 0.6463882665 PROA 59 0.0000000000 + 947 59 TYR O -9.8980883145 -6.0059074695 0.9265920360 PROA 59 0.0000000000 + 948 60 ASN N -9.5434360391 -7.7313089067 -0.4971910144 PROA 60 0.0000000000 + 949 60 ASN H -9.0598890673 -8.5893058235 -0.6522154726 PROA 60 0.0000000000 + 950 60 ASN CA -10.5184173196 -7.3497590094 -1.5042435662 PROA 60 0.0000000000 + 951 60 ASN HA -10.4804937193 -8.1585936270 -2.2189106150 PROA 60 0.0000000000 + 952 60 ASN CB -11.9838619595 -7.3282909869 -0.9556960648 PROA 60 0.0000000000 + 953 60 ASN HB3 -12.0656651113 -6.5679420180 -0.1497812620 PROA 60 0.0000000000 + 954 60 ASN HB2 -12.2203658009 -8.3220821217 -0.5189282429 PROA 60 0.0000000000 + 955 60 ASN CG -13.0734527274 -6.9816706911 -1.9742285695 PROA 60 0.0000000000 + 956 60 ASN OD1 -13.9580359015 -6.1768585525 -1.6792703031 PROA 60 0.0000000000 + 957 60 ASN ND2 -12.9955616159 -7.5635104966 -3.1914300681 PROA 60 0.0000000000 + 958 60 ASN HD21 -13.6006680944 -7.2274933552 -3.9131908836 PROA 60 0.0000000000 + 959 60 ASN HD22 -12.2850687312 -8.2375510056 -3.3935914660 PROA 60 0.0000000000 + 960 60 ASN C -10.0611875846 -6.1292440745 -2.3085753348 PROA 60 0.0000000000 + 961 60 ASN O -10.8184039877 -5.2114956261 -2.6127160593 PROA 60 0.0000000000 + 962 61 ILE N -8.7664350879 -6.0830199320 -2.6564906874 PROA 61 0.0000000000 + 963 61 ILE H -8.1553407451 -6.8375260944 -2.4300108409 PROA 61 0.0000000000 + 964 61 ILE CA -8.1796840943 -4.9872691452 -3.4039100057 PROA 61 0.0000000000 + 965 61 ILE HA -8.7697583803 -4.0972479766 -3.2424334118 PROA 61 0.0000000000 + 966 61 ILE CB -6.7706580406 -4.6520811731 -2.9121203363 PROA 61 0.0000000000 + 967 61 ILE HB -6.1878920396 -5.5965914466 -2.8610702830 PROA 61 0.0000000000 + 968 61 ILE CG2 -6.0574240529 -3.6707995793 -3.8715249067 PROA 61 0.0000000000 + 969 61 ILE HG21 -6.6693248028 -2.7537308562 -4.0089386235 PROA 61 0.0000000000 + 970 61 ILE HG22 -5.8757036786 -4.1342452384 -4.8647605428 PROA 61 0.0000000000 + 971 61 ILE HG23 -5.0704967523 -3.3709010131 -3.4587829281 PROA 61 0.0000000000 + 972 61 ILE CG1 -6.8662948968 -4.0652839272 -1.4799877861 PROA 61 0.0000000000 + 973 61 ILE HG13 -7.6382792941 -4.6182562656 -0.9032879507 PROA 61 0.0000000000 + 974 61 ILE HG12 -7.2073564854 -3.0118261719 -1.5706847483 PROA 61 0.0000000000 + 975 61 ILE CD1 -5.5721900733 -4.1190864046 -0.6643003655 PROA 61 0.0000000000 + 976 61 ILE HD11 -4.7701546932 -3.5207220787 -1.1470218623 PROA 61 0.0000000000 + 977 61 ILE HD12 -5.2199837346 -5.1681079379 -0.5651737066 PROA 61 0.0000000000 + 978 61 ILE HD13 -5.7455187158 -3.7120749551 0.3548264489 PROA 61 0.0000000000 + 979 61 ILE C -8.2633963441 -5.2896299817 -4.8909509647 PROA 61 0.0000000000 + 980 61 ILE O -7.8737811310 -6.3519580347 -5.3690552121 PROA 61 0.0000000000 + 981 62 GLN N -8.8364079705 -4.3445734212 -5.6552609312 PROA 62 0.0000000000 + 982 62 GLN H -9.0995485059 -3.4820696880 -5.2299912947 PROA 62 0.0000000000 + 983 62 GLN CA -9.1995463747 -4.5130403806 -7.0488611076 PROA 62 0.0000000000 + 984 62 GLN HA -8.7455131758 -5.4083173485 -7.4472742588 PROA 62 0.0000000000 + 985 62 GLN CB -10.7463934268 -4.5604918898 -7.2095711825 PROA 62 0.0000000000 + 986 62 GLN HB3 -10.9928682670 -4.7448592048 -8.2770822731 PROA 62 0.0000000000 + 987 62 GLN HB2 -11.1599359166 -3.5718754452 -6.9164139700 PROA 62 0.0000000000 + 988 62 GLN CG -11.4165825323 -5.6525127766 -6.3292790971 PROA 62 0.0000000000 + 989 62 GLN HG3 -11.2245938317 -5.4509675268 -5.2537137534 PROA 62 0.0000000000 + 990 62 GLN HG2 -10.9771838549 -6.6445280878 -6.5683505205 PROA 62 0.0000000000 + 991 62 GLN CD -12.9385564706 -5.7810714008 -6.4760516576 PROA 62 0.0000000000 + 992 62 GLN OE1 -13.5446354546 -6.7151155589 -5.9500432765 PROA 62 0.0000000000 + 993 62 GLN NE2 -13.5922717487 -4.8367324141 -7.1867633732 PROA 62 0.0000000000 + 994 62 GLN HE21 -14.5852644593 -4.9352371072 -7.2520484520 PROA 62 0.0000000000 + 995 62 GLN HE22 -13.0875436940 -4.0684690749 -7.5804904488 PROA 62 0.0000000000 + 996 62 GLN C -8.6430352547 -3.3224048818 -7.8089419226 PROA 62 0.0000000000 + 997 62 GLN O -8.2224462559 -2.3381710781 -7.2022320511 PROA 62 0.0000000000 + 998 63 LYS N -8.5800206429 -3.3590458668 -9.1575134526 PROA 63 0.0000000000 + 999 63 LYS H -8.8866764915 -4.1481608664 -9.6840765292 PROA 63 0.0000000000 + 1000 63 LYS CA -8.0095941002 -2.2461843660 -9.9049837507 PROA 63 0.0000000000 + 1001 63 LYS HA -7.0271118851 -2.0995394706 -9.4811623220 PROA 63 0.0000000000 + 1002 63 LYS CB -7.7863497284 -2.5505389791 -11.4074945019 PROA 63 0.0000000000 + 1003 63 LYS HB3 -7.3454629913 -3.5675317199 -11.4827634199 PROA 63 0.0000000000 + 1004 63 LYS HB2 -7.0274380200 -1.8325153717 -11.7854047223 PROA 63 0.0000000000 + 1005 63 LYS CG -9.0100563296 -2.4752694760 -12.3325795648 PROA 63 0.0000000000 + 1006 63 LYS HG3 -9.4025659838 -1.4362963032 -12.3044382387 PROA 63 0.0000000000 + 1007 63 LYS HG2 -9.8211959738 -3.1383911392 -11.9629257174 PROA 63 0.0000000000 + 1008 63 LYS CD -8.6185705966 -2.8587126908 -13.7744261596 PROA 63 0.0000000000 + 1009 63 LYS HD3 -8.7994233990 -3.9470468429 -13.9053540631 PROA 63 0.0000000000 + 1010 63 LYS HD2 -7.5257619634 -2.7043423899 -13.9019413289 PROA 63 0.0000000000 + 1011 63 LYS CE -9.3466158418 -2.0866751042 -14.8837309463 PROA 63 0.0000000000 + 1012 63 LYS HE3 -10.4483696473 -2.1608819596 -14.7614460532 PROA 63 0.0000000000 + 1013 63 LYS HE2 -9.0621309199 -2.5024563835 -15.8739406583 PROA 63 0.0000000000 + 1014 63 LYS NZ -8.9696557413 -0.6662861676 -14.8644138123 PROA 63 0.0000000000 + 1015 63 LYS HZ1 -7.9932913863 -0.4926206736 -14.5511189473 PROA 63 0.0000000000 + 1016 63 LYS HZ2 -9.4912306459 -0.1533143527 -14.1252119103 PROA 63 0.0000000000 + 1017 63 LYS HZ3 -9.1517555309 -0.1604225891 -15.7546619501 PROA 63 0.0000000000 + 1018 63 LYS C -8.7647856081 -0.9291589671 -9.7085888733 PROA 63 0.0000000000 + 1019 63 LYS O -9.9769558878 -0.9038489818 -9.5036281447 PROA 63 0.0000000000 + 1020 64 GLU N -8.0003167582 0.1766245204 -9.6630120606 PROA 64 0.0000000000 + 1021 64 GLU H -7.0377398839 0.0759901644 -9.9024435817 PROA 64 0.0000000000 + 1022 64 GLU CA -8.4423055058 1.5182376773 -9.3280787011 PROA 64 0.0000000000 + 1023 64 GLU HA -7.5624770917 2.1295136517 -9.4646199862 PROA 64 0.0000000000 + 1024 64 GLU CB -9.4873227181 2.1233778361 -10.3072103839 PROA 64 0.0000000000 + 1025 64 GLU HB3 -9.9061660177 3.0457849463 -9.8510783521 PROA 64 0.0000000000 + 1026 64 GLU HB2 -10.3415587790 1.4283865632 -10.4541410996 PROA 64 0.0000000000 + 1027 64 GLU CG -8.8764774418 2.5595254455 -11.6679376606 PROA 64 0.0000000000 + 1028 64 GLU HG3 -7.8528928105 2.9662566681 -11.5224549065 PROA 64 0.0000000000 + 1029 64 GLU HG2 -9.5098890239 3.3621589373 -12.1025530069 PROA 64 0.0000000000 + 1030 64 GLU CD -8.8330808540 1.4488794364 -12.6975465591 PROA 64 0.0000000000 + 1031 64 GLU OE1 -9.9188524689 0.9507940845 -13.0993464996 PROA 64 0.0000000000 + 1032 64 GLU OE2 -7.7247322611 1.0738173440 -13.1743701852 PROA 64 0.0000000000 + 1033 64 GLU C -8.7648976405 1.7226568632 -7.8468678860 PROA 64 0.0000000000 + 1034 64 GLU O -9.2524962599 2.7689322777 -7.4191594179 PROA 64 0.0000000000 + 1035 65 SER N -8.4183024959 0.7424324328 -6.9847608062 PROA 65 0.0000000000 + 1036 65 SER H -8.1049961590 -0.1307483800 -7.3500050712 PROA 65 0.0000000000 + 1037 65 SER CA -8.4267109486 0.9124887059 -5.5356566738 PROA 65 0.0000000000 + 1038 65 SER HA -9.4229034688 1.2219509595 -5.2559528257 PROA 65 0.0000000000 + 1039 65 SER CB -8.0740617977 -0.3718043326 -4.7447424556 PROA 65 0.0000000000 + 1040 65 SER HB3 -7.9749930905 -0.1714969710 -3.6564482451 PROA 65 0.0000000000 + 1041 65 SER HB2 -7.1056363192 -0.7785726517 -5.1066991438 PROA 65 0.0000000000 + 1042 65 SER OG -9.0937843398 -1.3492026766 -4.9152740095 PROA 65 0.0000000000 + 1043 65 SER HG -9.0030911885 -1.6252684036 -5.8302398555 PROA 65 0.0000000000 + 1044 65 SER C -7.4692882079 1.9798855715 -5.0564109220 PROA 65 0.0000000000 + 1045 65 SER O -6.3620060648 2.1092889641 -5.5673357721 PROA 65 0.0000000000 + 1046 66 THR N -7.8593665620 2.7573365950 -4.0284658883 PROA 66 0.0000000000 + 1047 66 THR H -8.7642909125 2.6534442847 -3.6230928830 PROA 66 0.0000000000 + 1048 66 THR CA -6.9597866846 3.7275751172 -3.4136868637 PROA 66 0.0000000000 + 1049 66 THR HA -6.0730126799 3.8505609769 -4.0177616745 PROA 66 0.0000000000 + 1050 66 THR CB -7.5549320717 5.1173804674 -3.2343877426 PROA 66 0.0000000000 + 1051 66 THR HB -8.4804958836 5.0749912415 -2.6213169469 PROA 66 0.0000000000 + 1052 66 THR OG1 -7.8739045870 5.6715756001 -4.5015734258 PROA 66 0.0000000000 + 1053 66 THR HG1 -8.3579918658 5.0022320335 -4.9906937882 PROA 66 0.0000000000 + 1054 66 THR CG2 -6.5438564844 6.0842627204 -2.5882528488 PROA 66 0.0000000000 + 1055 66 THR HG21 -5.6003248940 6.0994938932 -3.1746294478 PROA 66 0.0000000000 + 1056 66 THR HG22 -6.3109946974 5.7980202774 -1.5403212551 PROA 66 0.0000000000 + 1057 66 THR HG23 -6.9617633469 7.1136055946 -2.5769272350 PROA 66 0.0000000000 + 1058 66 THR C -6.5247346935 3.2104214252 -2.0674559810 PROA 66 0.0000000000 + 1059 66 THR O -7.3226748802 3.1115728591 -1.1365598740 PROA 66 0.0000000000 + 1060 67 LEU N -5.2329180062 2.8677174553 -1.9230729641 PROA 67 0.0000000000 + 1061 67 LEU H -4.6107736760 2.9333702555 -2.6993687248 PROA 67 0.0000000000 + 1062 67 LEU CA -4.6558569995 2.4795516272 -0.6520066667 PROA 67 0.0000000000 + 1063 67 LEU HA -5.4238286169 2.0641669530 -0.0163375695 PROA 67 0.0000000000 + 1064 67 LEU CB -3.5110081506 1.4383981005 -0.7988746330 PROA 67 0.0000000000 + 1065 67 LEU HB3 -3.2559925257 1.0516905205 0.2109503249 PROA 67 0.0000000000 + 1066 67 LEU HB2 -2.6057195698 1.9328058228 -1.2115907660 PROA 67 0.0000000000 + 1067 67 LEU CG -3.8050917957 0.2304371982 -1.7195001195 PROA 67 0.0000000000 + 1068 67 LEU HG -3.8887776688 0.6050921695 -2.7620697066 PROA 67 0.0000000000 + 1069 67 LEU CD1 -2.6366437451 -0.7674984848 -1.6632051418 PROA 67 0.0000000000 + 1070 67 LEU HD11 -2.5183330934 -1.1722958742 -0.6353615598 PROA 67 0.0000000000 + 1071 67 LEU HD12 -1.6859275519 -0.2753780662 -1.9603198735 PROA 67 0.0000000000 + 1072 67 LEU HD13 -2.8205805036 -1.6190395941 -2.3526732023 PROA 67 0.0000000000 + 1073 67 LEU CD2 -5.1128488770 -0.4959599921 -1.3769805924 PROA 67 0.0000000000 + 1074 67 LEU HD21 -5.9823584000 0.1931723430 -1.4350327226 PROA 67 0.0000000000 + 1075 67 LEU HD22 -5.0580890960 -0.9276845904 -0.3547596021 PROA 67 0.0000000000 + 1076 67 LEU HD23 -5.2865101458 -1.3270609503 -2.0935239321 PROA 67 0.0000000000 + 1077 67 LEU C -4.1099255621 3.7326817657 0.0122902445 PROA 67 0.0000000000 + 1078 67 LEU O -3.2645985902 4.4316880800 -0.5451598903 PROA 67 0.0000000000 + 1079 68 HIS N -4.5844406971 4.0830447417 1.2223877185 PROA 68 0.0000000000 + 1080 68 HIS H -5.2256746596 3.4964794769 1.7110278327 PROA 68 0.0000000000 + 1081 68 HIS CA -4.1259570977 5.2939908793 1.8814062301 PROA 68 0.0000000000 + 1082 68 HIS HA -3.7453607048 5.9725762104 1.1323605328 PROA 68 0.0000000000 + 1083 68 HIS CB -5.2517717082 6.0597228777 2.6227300967 PROA 68 0.0000000000 + 1084 68 HIS HB3 -5.2643749673 5.8444554125 3.7126024616 PROA 68 0.0000000000 + 1085 68 HIS HB2 -6.2238412616 5.7172012196 2.2079030548 PROA 68 0.0000000000 + 1086 68 HIS ND1 -4.0662500372 8.3248194091 2.6530689321 PROA 68 0.0000000000 + 1087 68 HIS HD1 -3.1800040524 8.0055329515 2.9886652138 PROA 68 0.0000000000 + 1088 68 HIS CG -5.1719662531 7.5483255897 2.3749987832 PROA 68 0.0000000000 + 1089 68 HIS CE1 -4.3344345589 9.5774084248 2.2098950481 PROA 68 0.0000000000 + 1090 68 HIS HE1 -3.6144342614 10.3942320386 2.2598829630 PROA 68 0.0000000000 + 1091 68 HIS NE2 -5.5360416836 9.6616637669 1.6746256697 PROA 68 0.0000000000 + 1092 68 HIS CD2 -6.0681260762 8.3877345978 1.7845860208 PROA 68 0.0000000000 + 1093 68 HIS HD2 -7.0587617022 8.1782724547 1.4003260838 PROA 68 0.0000000000 + 1094 68 HIS C -2.9767563227 4.9545823366 2.8109590227 PROA 68 0.0000000000 + 1095 68 HIS O -3.0694765434 4.0809554666 3.6687485214 PROA 68 0.0000000000 + 1096 69 LEU N -1.8404112543 5.6345604877 2.6258188519 PROA 69 0.0000000000 + 1097 69 LEU H -1.8056969989 6.3399475650 1.9220909518 PROA 69 0.0000000000 + 1098 69 LEU CA -0.5763677892 5.3287889956 3.2429379360 PROA 69 0.0000000000 + 1099 69 LEU HA -0.6214905426 4.3380053449 3.6703871226 PROA 69 0.0000000000 + 1100 69 LEU CB 0.5221101236 5.3351695397 2.1492213476 PROA 69 0.0000000000 + 1101 69 LEU HB3 0.4850096516 6.3003268135 1.6002073724 PROA 69 0.0000000000 + 1102 69 LEU HB2 0.2646424097 4.5409791565 1.4162185997 PROA 69 0.0000000000 + 1103 69 LEU CG 1.9729390838 5.1044527098 2.6151580580 PROA 69 0.0000000000 + 1104 69 LEU HG 2.3025161171 5.9867218936 3.2044806209 PROA 69 0.0000000000 + 1105 69 LEU CD1 2.1213565966 3.8587181644 3.4957648117 PROA 69 0.0000000000 + 1106 69 LEU HD11 1.9015044262 2.9382220111 2.9138084389 PROA 69 0.0000000000 + 1107 69 LEU HD12 1.4541623016 3.8943801226 4.3834020183 PROA 69 0.0000000000 + 1108 69 LEU HD13 3.1698649414 3.8002537664 3.8584398480 PROA 69 0.0000000000 + 1109 69 LEU CD2 2.8973356769 4.9645113676 1.3961727312 PROA 69 0.0000000000 + 1110 69 LEU HD21 2.8653770003 5.8744222520 0.7594930102 PROA 69 0.0000000000 + 1111 69 LEU HD22 2.5873805938 4.0944510098 0.7787228226 PROA 69 0.0000000000 + 1112 69 LEU HD23 3.9465231831 4.7946774890 1.7197195725 PROA 69 0.0000000000 + 1113 69 LEU C -0.2652703486 6.2884591911 4.3799583816 PROA 69 0.0000000000 + 1114 69 LEU O -0.0613959413 7.4920344477 4.2018539356 PROA 69 0.0000000000 + 1115 70 VAL N -0.2441235860 5.7348258509 5.6032666604 PROA 70 0.0000000000 + 1116 70 VAL H -0.4300459628 4.7607578492 5.7063848630 PROA 70 0.0000000000 + 1117 70 VAL CA 0.1459083578 6.3765362330 6.8381032086 PROA 70 0.0000000000 + 1118 70 VAL HA 0.0791792953 7.4487213440 6.7268987673 PROA 70 0.0000000000 + 1119 70 VAL CB -0.7385984423 5.9110050139 8.0017900009 PROA 70 0.0000000000 + 1120 70 VAL HB -0.6107091793 4.8174758163 8.1506498251 PROA 70 0.0000000000 + 1121 70 VAL CG1 -0.3752989035 6.6342213569 9.3157981410 PROA 70 0.0000000000 + 1122 70 VAL HG11 -0.4077511300 7.7364171791 9.1800357835 PROA 70 0.0000000000 + 1123 70 VAL HG12 0.6403338298 6.3538057563 9.6681876902 PROA 70 0.0000000000 + 1124 70 VAL HG13 -1.1011768167 6.3643635365 10.1124152796 PROA 70 0.0000000000 + 1125 70 VAL CG2 -2.2212061574 6.1504304192 7.6424718226 PROA 70 0.0000000000 + 1126 70 VAL HG21 -2.5381064544 5.5030631591 6.7970067579 PROA 70 0.0000000000 + 1127 70 VAL HG22 -2.3904927085 7.2095389633 7.3527288544 PROA 70 0.0000000000 + 1128 70 VAL HG23 -2.8715067929 5.9137665349 8.5116209416 PROA 70 0.0000000000 + 1129 70 VAL C 1.6008384218 6.0047577844 7.0844887476 PROA 70 0.0000000000 + 1130 70 VAL O 2.0425384598 4.9119042325 6.7351281324 PROA 70 0.0000000000 + 1131 71 LEU N 2.4039894306 6.9089870803 7.6689823249 PROA 71 0.0000000000 + 1132 71 LEU H 2.0676555872 7.8017627664 7.9585338502 PROA 71 0.0000000000 + 1133 71 LEU CA 3.7999364379 6.6424678770 7.9507860925 PROA 71 0.0000000000 + 1134 71 LEU HA 4.1425561716 5.8152017542 7.3469297237 PROA 71 0.0000000000 + 1135 71 LEU CB 4.7140345474 7.8536211026 7.6131880704 PROA 71 0.0000000000 + 1136 71 LEU HB3 5.7223491850 7.6642323281 8.0395148236 PROA 71 0.0000000000 + 1137 71 LEU HB2 4.3228849467 8.7769780250 8.0914501708 PROA 71 0.0000000000 + 1138 71 LEU CG 4.9406754327 8.1034760027 6.1015344362 PROA 71 0.0000000000 + 1139 71 LEU HG 5.1431936238 7.1184340552 5.6293059315 PROA 71 0.0000000000 + 1140 71 LEU CD1 3.7457742876 8.7502704418 5.3780852756 PROA 71 0.0000000000 + 1141 71 LEU HD11 3.4645861614 9.7040125005 5.8736961446 PROA 71 0.0000000000 + 1142 71 LEU HD12 2.8662140329 8.0717133320 5.3621158050 PROA 71 0.0000000000 + 1143 71 LEU HD13 4.0196646546 8.9751462786 4.3251195574 PROA 71 0.0000000000 + 1144 71 LEU CD2 6.1911212312 8.9736553336 5.8920838042 PROA 71 0.0000000000 + 1145 71 LEU HD21 7.0846160786 8.4935850600 6.3454272568 PROA 71 0.0000000000 + 1146 71 LEU HD22 6.0508578457 9.9727270046 6.3573823104 PROA 71 0.0000000000 + 1147 71 LEU HD23 6.3869601831 9.1166528484 4.8078697568 PROA 71 0.0000000000 + 1148 71 LEU C 4.0175809224 6.2270897997 9.4005345632 PROA 71 0.0000000000 + 1149 71 LEU O 3.2791401674 6.6085064251 10.3072408463 PROA 71 0.0000000000 + 1150 72 ARG N 5.0694462581 5.4229869891 9.6166101445 PROA 72 0.0000000000 + 1151 72 ARG H 5.5176515339 5.0040306426 8.8307370146 PROA 72 0.0000000000 + 1152 72 ARG CA 5.7017680784 5.1242845256 10.8813327301 PROA 72 0.0000000000 + 1153 72 ARG HA 5.2596005021 5.7380160551 11.6521903551 PROA 72 0.0000000000 + 1154 72 ARG CB 5.5229260797 3.6207933423 11.2900544380 PROA 72 0.0000000000 + 1155 72 ARG HB3 5.2871948845 3.0309835645 10.3785301810 PROA 72 0.0000000000 + 1156 72 ARG HB2 4.6287072310 3.5833385538 11.9483034539 PROA 72 0.0000000000 + 1157 72 ARG CG 6.7171498934 2.9545048191 12.0148238529 PROA 72 0.0000000000 + 1158 72 ARG HG3 7.1288769467 3.6907854205 12.7377987670 PROA 72 0.0000000000 + 1159 72 ARG HG2 7.5354338914 2.7152913948 11.3024271078 PROA 72 0.0000000000 + 1160 72 ARG CD 6.3962371823 1.7583047968 12.9170905737 PROA 72 0.0000000000 + 1161 72 ARG HD3 5.5195498756 1.9804222979 13.5623845381 PROA 72 0.0000000000 + 1162 72 ARG HD2 7.2823949369 1.5557865302 13.5558642444 PROA 72 0.0000000000 + 1163 72 ARG NE 6.1117283597 0.5842886897 12.0359809996 PROA 72 0.0000000000 + 1164 72 ARG HE 6.0419093198 0.7295219900 11.0490501166 PROA 72 0.0000000000 + 1165 72 ARG CZ 6.2138887782 -0.6852437275 12.4056415862 PROA 72 0.0000000000 + 1166 72 ARG NH1 6.4633446452 -1.0440593667 13.6439436051 PROA 72 0.0000000000 + 1167 72 ARG HH11 6.6110046796 -0.3118169089 14.3087873639 PROA 72 0.0000000000 + 1168 72 ARG HH12 6.6127222411 -2.0095381030 13.8573378909 PROA 72 0.0000000000 + 1169 72 ARG NH2 6.0734462570 -1.6086602291 11.4776675308 PROA 72 0.0000000000 + 1170 72 ARG HH21 5.9653862308 -1.2707795567 10.5427025451 PROA 72 0.0000000000 + 1171 72 ARG HH22 6.2058633088 -2.5786161117 11.6817540025 PROA 72 0.0000000000 + 1172 72 ARG C 7.1601318243 5.5590453252 10.8002949073 PROA 72 0.0000000000 + 1173 72 ARG O 7.7518251932 5.5927210469 9.7212638960 PROA 72 0.0000000000 + 1174 73 LEU N 7.7670588688 5.9295927943 11.9412443963 PROA 73 0.0000000000 + 1175 73 LEU H 7.2290128295 5.9215020644 12.7805595729 PROA 73 0.0000000000 + 1176 73 LEU CA 9.1800928950 6.2190582148 12.0758378070 PROA 73 0.0000000000 + 1177 73 LEU HA 9.5543899267 6.5556116724 11.1203095615 PROA 73 0.0000000000 + 1178 73 LEU CB 9.4520027850 7.3469730565 13.1100948539 PROA 73 0.0000000000 + 1179 73 LEU HB3 10.5492674041 7.4192198663 13.2685617933 PROA 73 0.0000000000 + 1180 73 LEU HB2 8.9804570972 7.1109460856 14.0879791567 PROA 73 0.0000000000 + 1181 73 LEU CG 8.9747524587 8.7487691535 12.6574638595 PROA 73 0.0000000000 + 1182 73 LEU HG 9.0887721557 8.8148357628 11.5543066954 PROA 73 0.0000000000 + 1183 73 LEU CD1 7.5020744051 9.0178147509 13.0098576566 PROA 73 0.0000000000 + 1184 73 LEU HD11 7.3469136481 8.9249684014 14.1060446958 PROA 73 0.0000000000 + 1185 73 LEU HD12 6.8257355089 8.2968340964 12.5028342622 PROA 73 0.0000000000 + 1186 73 LEU HD13 7.2113661230 10.0438148128 12.6981953233 PROA 73 0.0000000000 + 1187 73 LEU CD2 9.8590764085 9.8430703879 13.2782090850 PROA 73 0.0000000000 + 1188 73 LEU HD21 10.9217423542 9.7007065427 12.9870144644 PROA 73 0.0000000000 + 1189 73 LEU HD22 9.7877029531 9.8103653251 14.3864317751 PROA 73 0.0000000000 + 1190 73 LEU HD23 9.5322038394 10.8469029609 12.9320942971 PROA 73 0.0000000000 + 1191 73 LEU C 9.9745830713 4.9555355576 12.4038739895 PROA 73 0.0000000000 + 1192 73 LEU O 10.4561022505 4.2672728934 11.5064288986 PROA 73 0.0000000000 + 1193 74 ARG N 10.1498918370 4.6264496165 13.7000390608 PROA 74 0.0000000000 + 1194 74 ARG H 9.6971432370 5.1730199141 14.4002454519 PROA 74 0.0000000000 + 1195 74 ARG CA 10.9493258237 3.4916634239 14.1467050411 PROA 74 0.0000000000 + 1196 74 ARG HA 10.4992444323 2.5899641176 13.7584197244 PROA 74 0.0000000000 + 1197 74 ARG CB 12.4525648644 3.5974591527 13.7254830896 PROA 74 0.0000000000 + 1198 74 ARG HB3 13.0561112282 4.1151535777 14.5013994148 PROA 74 0.0000000000 + 1199 74 ARG HB2 12.5358103490 4.2444328519 12.8261409752 PROA 74 0.0000000000 + 1200 74 ARG CG 13.0839827843 2.2201302961 13.4061636101 PROA 74 0.0000000000 + 1201 74 ARG HG3 12.7454652876 1.4934040464 14.1753163385 PROA 74 0.0000000000 + 1202 74 ARG HG2 14.1879212229 2.2933571626 13.5075478625 PROA 74 0.0000000000 + 1203 74 ARG CD 12.7402183249 1.6614048565 12.0139528693 PROA 74 0.0000000000 + 1204 74 ARG HD3 11.6450065879 1.6805695088 11.8283052234 PROA 74 0.0000000000 + 1205 74 ARG HD2 13.1200412291 0.6244244202 11.8925973875 PROA 74 0.0000000000 + 1206 74 ARG NE 13.4365774652 2.5645064318 11.0464860943 PROA 74 0.0000000000 + 1207 74 ARG HE 13.8762911303 3.3850206675 11.4117370483 PROA 74 0.0000000000 + 1208 74 ARG CZ 13.2790014200 2.5064586059 9.7326240467 PROA 74 0.0000000000 + 1209 74 ARG NH1 12.6739132653 1.5212702146 9.1199397923 PROA 74 0.0000000000 + 1210 74 ARG HH11 12.4700068359 1.5412652204 8.1411534265 PROA 74 0.0000000000 + 1211 74 ARG HH12 12.1517322666 0.8334724380 9.6241829885 PROA 74 0.0000000000 + 1212 74 ARG NH2 13.7048923909 3.5200816105 9.0060731742 PROA 74 0.0000000000 + 1213 74 ARG HH21 14.0205334469 4.3386913213 9.4859157755 PROA 74 0.0000000000 + 1214 74 ARG HH22 13.1900757943 3.6617167024 8.1605536001 PROA 74 0.0000000000 + 1215 74 ARG C 10.8893433916 3.4548472033 15.6745341931 PROA 74 0.0000000000 + 1216 74 ARG O 11.8392650930 3.0771795672 16.3548989630 PROA 74 0.0000000000 + 1217 75 GLY N 9.7628418082 3.8921134958 16.2614551079 PROA 75 0.0000000000 + 1218 75 GLY H 8.9285596455 4.0099570775 15.7284493584 PROA 75 0.0000000000 + 1219 75 GLY CA 9.7109601006 4.3982935686 17.6294361512 PROA 75 0.0000000000 + 1220 75 GLY HA3 10.6857931997 4.7304960474 17.9546160646 PROA 75 0.0000000000 + 1221 75 GLY HA2 9.2479738862 3.6606055084 18.2680752005 PROA 75 0.0000000000 + 1222 75 GLY C 8.8297632310 5.6001023071 17.5377306014 PROA 75 0.0000000000 + 1223 75 GLY O 9.2779115888 6.7412898068 17.5447738887 PROA 75 0.0000000000 + 1224 76 GLY N 7.5368393643 5.3158847134 17.3225044157 PROA 76 0.0000000000 + 1225 76 GLY H 7.2302841388 4.3715986015 17.4139188478 PROA 76 0.0000000000 + 1226 76 GLY CA 6.7355550847 6.0616761846 16.3671747098 PROA 76 0.0000000000 + 1227 76 GLY HA3 7.1920261284 7.0113090509 16.1300425957 PROA 76 0.0000000000 + 1228 76 GLY HA2 5.7298882763 6.1497699682 16.7509365636 PROA 76 0.0000000000 + 1229 76 GLY C 6.6816425605 5.2270507055 15.0765024653 PROA 76 0.0000000000 + 1230 76 GLY O 7.2678881851 4.1075960013 15.0471843156 PROA 76 0.0000000000 + 1231 76 GLY OXT 6.0663760051 5.6974507129 14.0891701997 PROA 76 0.0000000000 diff --git a/test/data/1ubq.psf b/test/data/1ubq.psf new file mode 100644 index 0000000..6d8f2fc --- /dev/null +++ b/test/data/1ubq.psf @@ -0,0 +1,4492 @@ +PSF EXT CMAP XPLOR + + 3 !NTITLE +* GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.7 ON AUG, 15. 2026. JOB +* READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE +* DATE: 8/15/26 18: 6:30 CREATED BY USER: charmm-gui + + 1231 !NATOM + 1 PROA 1 MET N NH3 -0.300000 14.0070 0 + 2 PROA 1 MET HT1 HC 0.330000 1.00800 0 + 3 PROA 1 MET HT2 HC 0.330000 1.00800 0 + 4 PROA 1 MET HT3 HC 0.330000 1.00800 0 + 5 PROA 1 MET CA CT1 0.210000 12.0110 0 + 6 PROA 1 MET HA HB1 0.100000 1.00800 0 + 7 PROA 1 MET CB CT2 -0.180000 12.0110 0 + 8 PROA 1 MET HB1 HA2 0.900000E-01 1.00800 0 + 9 PROA 1 MET HB2 HA2 0.900000E-01 1.00800 0 + 10 PROA 1 MET CG CT2 -0.140000 12.0110 0 + 11 PROA 1 MET HG1 HA2 0.900000E-01 1.00800 0 + 12 PROA 1 MET HG2 HA2 0.900000E-01 1.00800 0 + 13 PROA 1 MET SD S -0.900000E-01 32.0600 0 + 14 PROA 1 MET CE CT3 -0.220000 12.0110 0 + 15 PROA 1 MET HE1 HA3 0.900000E-01 1.00800 0 + 16 PROA 1 MET HE2 HA3 0.900000E-01 1.00800 0 + 17 PROA 1 MET HE3 HA3 0.900000E-01 1.00800 0 + 18 PROA 1 MET C C 0.510000 12.0110 0 + 19 PROA 1 MET O O -0.510000 15.9994 0 + 20 PROA 2 GLN N NH1 -0.470000 14.0070 0 + 21 PROA 2 GLN HN H 0.310000 1.00800 0 + 22 PROA 2 GLN CA CT1 0.700000E-01 12.0110 0 + 23 PROA 2 GLN HA HB1 0.900000E-01 1.00800 0 + 24 PROA 2 GLN CB CT2 -0.180000 12.0110 0 + 25 PROA 2 GLN HB1 HA2 0.900000E-01 1.00800 0 + 26 PROA 2 GLN HB2 HA2 0.900000E-01 1.00800 0 + 27 PROA 2 GLN CG CT2 -0.180000 12.0110 0 + 28 PROA 2 GLN HG1 HA2 0.900000E-01 1.00800 0 + 29 PROA 2 GLN HG2 HA2 0.900000E-01 1.00800 0 + 30 PROA 2 GLN CD CC 0.550000 12.0110 0 + 31 PROA 2 GLN OE1 O -0.550000 15.9994 0 + 32 PROA 2 GLN NE2 NH2 -0.620000 14.0070 0 + 33 PROA 2 GLN HE21 H 0.320000 1.00800 0 + 34 PROA 2 GLN HE22 H 0.300000 1.00800 0 + 35 PROA 2 GLN C C 0.510000 12.0110 0 + 36 PROA 2 GLN O O -0.510000 15.9994 0 + 37 PROA 3 ILE N NH1 -0.470000 14.0070 0 + 38 PROA 3 ILE HN H 0.310000 1.00800 0 + 39 PROA 3 ILE CA CT1 0.700000E-01 12.0110 0 + 40 PROA 3 ILE HA HB1 0.900000E-01 1.00800 0 + 41 PROA 3 ILE CB CT1 -0.900000E-01 12.0110 0 + 42 PROA 3 ILE HB HA1 0.900000E-01 1.00800 0 + 43 PROA 3 ILE CG2 CT3 -0.270000 12.0110 0 + 44 PROA 3 ILE HG21 HA3 0.900000E-01 1.00800 0 + 45 PROA 3 ILE HG22 HA3 0.900000E-01 1.00800 0 + 46 PROA 3 ILE HG23 HA3 0.900000E-01 1.00800 0 + 47 PROA 3 ILE CG1 CT2 -0.180000 12.0110 0 + 48 PROA 3 ILE HG11 HA2 0.900000E-01 1.00800 0 + 49 PROA 3 ILE HG12 HA2 0.900000E-01 1.00800 0 + 50 PROA 3 ILE CD CT3 -0.270000 12.0110 0 + 51 PROA 3 ILE HD1 HA3 0.900000E-01 1.00800 0 + 52 PROA 3 ILE HD2 HA3 0.900000E-01 1.00800 0 + 53 PROA 3 ILE HD3 HA3 0.900000E-01 1.00800 0 + 54 PROA 3 ILE C C 0.510000 12.0110 0 + 55 PROA 3 ILE O O -0.510000 15.9994 0 + 56 PROA 4 PHE N NH1 -0.470000 14.0070 0 + 57 PROA 4 PHE HN H 0.310000 1.00800 0 + 58 PROA 4 PHE CA CT1 0.700000E-01 12.0110 0 + 59 PROA 4 PHE HA HB1 0.900000E-01 1.00800 0 + 60 PROA 4 PHE CB CT2 -0.180000 12.0110 0 + 61 PROA 4 PHE HB1 HA2 0.900000E-01 1.00800 0 + 62 PROA 4 PHE HB2 HA2 0.900000E-01 1.00800 0 + 63 PROA 4 PHE CG CA 0.00000 12.0110 0 + 64 PROA 4 PHE CD1 CA -0.115000 12.0110 0 + 65 PROA 4 PHE HD1 HP 0.115000 1.00800 0 + 66 PROA 4 PHE CE1 CA -0.115000 12.0110 0 + 67 PROA 4 PHE HE1 HP 0.115000 1.00800 0 + 68 PROA 4 PHE CZ CA -0.115000 12.0110 0 + 69 PROA 4 PHE HZ HP 0.115000 1.00800 0 + 70 PROA 4 PHE CD2 CA -0.115000 12.0110 0 + 71 PROA 4 PHE HD2 HP 0.115000 1.00800 0 + 72 PROA 4 PHE CE2 CA -0.115000 12.0110 0 + 73 PROA 4 PHE HE2 HP 0.115000 1.00800 0 + 74 PROA 4 PHE C C 0.510000 12.0110 0 + 75 PROA 4 PHE O O -0.510000 15.9994 0 + 76 PROA 5 VAL N NH1 -0.470000 14.0070 0 + 77 PROA 5 VAL HN H 0.310000 1.00800 0 + 78 PROA 5 VAL CA CT1 0.700000E-01 12.0110 0 + 79 PROA 5 VAL HA HB1 0.900000E-01 1.00800 0 + 80 PROA 5 VAL CB CT1 -0.900000E-01 12.0110 0 + 81 PROA 5 VAL HB HA1 0.900000E-01 1.00800 0 + 82 PROA 5 VAL CG1 CT3 -0.270000 12.0110 0 + 83 PROA 5 VAL HG11 HA3 0.900000E-01 1.00800 0 + 84 PROA 5 VAL HG12 HA3 0.900000E-01 1.00800 0 + 85 PROA 5 VAL HG13 HA3 0.900000E-01 1.00800 0 + 86 PROA 5 VAL CG2 CT3 -0.270000 12.0110 0 + 87 PROA 5 VAL HG21 HA3 0.900000E-01 1.00800 0 + 88 PROA 5 VAL HG22 HA3 0.900000E-01 1.00800 0 + 89 PROA 5 VAL HG23 HA3 0.900000E-01 1.00800 0 + 90 PROA 5 VAL C C 0.510000 12.0110 0 + 91 PROA 5 VAL O O -0.510000 15.9994 0 + 92 PROA 6 LYS N NH1 -0.470000 14.0070 0 + 93 PROA 6 LYS HN H 0.310000 1.00800 0 + 94 PROA 6 LYS CA CT1 0.700000E-01 12.0110 0 + 95 PROA 6 LYS HA HB1 0.900000E-01 1.00800 0 + 96 PROA 6 LYS CB CT2 -0.180000 12.0110 0 + 97 PROA 6 LYS HB1 HA2 0.900000E-01 1.00800 0 + 98 PROA 6 LYS HB2 HA2 0.900000E-01 1.00800 0 + 99 PROA 6 LYS CG CT2 -0.180000 12.0110 0 + 100 PROA 6 LYS HG1 HA2 0.900000E-01 1.00800 0 + 101 PROA 6 LYS HG2 HA2 0.900000E-01 1.00800 0 + 102 PROA 6 LYS CD CT2 -0.180000 12.0110 0 + 103 PROA 6 LYS HD1 HA2 0.900000E-01 1.00800 0 + 104 PROA 6 LYS HD2 HA2 0.900000E-01 1.00800 0 + 105 PROA 6 LYS CE CT2 0.210000 12.0110 0 + 106 PROA 6 LYS HE1 HA2 0.500000E-01 1.00800 0 + 107 PROA 6 LYS HE2 HA2 0.500000E-01 1.00800 0 + 108 PROA 6 LYS NZ NH3 -0.300000 14.0070 0 + 109 PROA 6 LYS HZ1 HC 0.330000 1.00800 0 + 110 PROA 6 LYS HZ2 HC 0.330000 1.00800 0 + 111 PROA 6 LYS HZ3 HC 0.330000 1.00800 0 + 112 PROA 6 LYS C C 0.510000 12.0110 0 + 113 PROA 6 LYS O O -0.510000 15.9994 0 + 114 PROA 7 THR N NH1 -0.470000 14.0070 0 + 115 PROA 7 THR HN H 0.310000 1.00800 0 + 116 PROA 7 THR CA CT1 0.700000E-01 12.0110 0 + 117 PROA 7 THR HA HB1 0.900000E-01 1.00800 0 + 118 PROA 7 THR CB CT1 0.140000 12.0110 0 + 119 PROA 7 THR HB HA1 0.900000E-01 1.00800 0 + 120 PROA 7 THR OG1 OH1 -0.660000 15.9994 0 + 121 PROA 7 THR HG1 H 0.430000 1.00800 0 + 122 PROA 7 THR CG2 CT3 -0.270000 12.0110 0 + 123 PROA 7 THR HG21 HA3 0.900000E-01 1.00800 0 + 124 PROA 7 THR HG22 HA3 0.900000E-01 1.00800 0 + 125 PROA 7 THR HG23 HA3 0.900000E-01 1.00800 0 + 126 PROA 7 THR C C 0.510000 12.0110 0 + 127 PROA 7 THR O O -0.510000 15.9994 0 + 128 PROA 8 LEU N NH1 -0.470000 14.0070 0 + 129 PROA 8 LEU HN H 0.310000 1.00800 0 + 130 PROA 8 LEU CA CT1 0.700000E-01 12.0110 0 + 131 PROA 8 LEU HA HB1 0.900000E-01 1.00800 0 + 132 PROA 8 LEU CB CT2 -0.180000 12.0110 0 + 133 PROA 8 LEU HB1 HA2 0.900000E-01 1.00800 0 + 134 PROA 8 LEU HB2 HA2 0.900000E-01 1.00800 0 + 135 PROA 8 LEU CG CT1 -0.900000E-01 12.0110 0 + 136 PROA 8 LEU HG HA1 0.900000E-01 1.00800 0 + 137 PROA 8 LEU CD1 CT3 -0.270000 12.0110 0 + 138 PROA 8 LEU HD11 HA3 0.900000E-01 1.00800 0 + 139 PROA 8 LEU HD12 HA3 0.900000E-01 1.00800 0 + 140 PROA 8 LEU HD13 HA3 0.900000E-01 1.00800 0 + 141 PROA 8 LEU CD2 CT3 -0.270000 12.0110 0 + 142 PROA 8 LEU HD21 HA3 0.900000E-01 1.00800 0 + 143 PROA 8 LEU HD22 HA3 0.900000E-01 1.00800 0 + 144 PROA 8 LEU HD23 HA3 0.900000E-01 1.00800 0 + 145 PROA 8 LEU C C 0.510000 12.0110 0 + 146 PROA 8 LEU O O -0.510000 15.9994 0 + 147 PROA 9 THR N NH1 -0.470000 14.0070 0 + 148 PROA 9 THR HN H 0.310000 1.00800 0 + 149 PROA 9 THR CA CT1 0.700000E-01 12.0110 0 + 150 PROA 9 THR HA HB1 0.900000E-01 1.00800 0 + 151 PROA 9 THR CB CT1 0.140000 12.0110 0 + 152 PROA 9 THR HB HA1 0.900000E-01 1.00800 0 + 153 PROA 9 THR OG1 OH1 -0.660000 15.9994 0 + 154 PROA 9 THR HG1 H 0.430000 1.00800 0 + 155 PROA 9 THR CG2 CT3 -0.270000 12.0110 0 + 156 PROA 9 THR HG21 HA3 0.900000E-01 1.00800 0 + 157 PROA 9 THR HG22 HA3 0.900000E-01 1.00800 0 + 158 PROA 9 THR HG23 HA3 0.900000E-01 1.00800 0 + 159 PROA 9 THR C C 0.510000 12.0110 0 + 160 PROA 9 THR O O -0.510000 15.9994 0 + 161 PROA 10 GLY N NH1 -0.470000 14.0070 0 + 162 PROA 10 GLY HN H 0.310000 1.00800 0 + 163 PROA 10 GLY CA CT2 -0.200000E-01 12.0110 0 + 164 PROA 10 GLY HA1 HB2 0.900000E-01 1.00800 0 + 165 PROA 10 GLY HA2 HB2 0.900000E-01 1.00800 0 + 166 PROA 10 GLY C C 0.510000 12.0110 0 + 167 PROA 10 GLY O O -0.510000 15.9994 0 + 168 PROA 11 LYS N NH1 -0.470000 14.0070 0 + 169 PROA 11 LYS HN H 0.310000 1.00800 0 + 170 PROA 11 LYS CA CT1 0.700000E-01 12.0110 0 + 171 PROA 11 LYS HA HB1 0.900000E-01 1.00800 0 + 172 PROA 11 LYS CB CT2 -0.180000 12.0110 0 + 173 PROA 11 LYS HB1 HA2 0.900000E-01 1.00800 0 + 174 PROA 11 LYS HB2 HA2 0.900000E-01 1.00800 0 + 175 PROA 11 LYS CG CT2 -0.180000 12.0110 0 + 176 PROA 11 LYS HG1 HA2 0.900000E-01 1.00800 0 + 177 PROA 11 LYS HG2 HA2 0.900000E-01 1.00800 0 + 178 PROA 11 LYS CD CT2 -0.180000 12.0110 0 + 179 PROA 11 LYS HD1 HA2 0.900000E-01 1.00800 0 + 180 PROA 11 LYS HD2 HA2 0.900000E-01 1.00800 0 + 181 PROA 11 LYS CE CT2 0.210000 12.0110 0 + 182 PROA 11 LYS HE1 HA2 0.500000E-01 1.00800 0 + 183 PROA 11 LYS HE2 HA2 0.500000E-01 1.00800 0 + 184 PROA 11 LYS NZ NH3 -0.300000 14.0070 0 + 185 PROA 11 LYS HZ1 HC 0.330000 1.00800 0 + 186 PROA 11 LYS HZ2 HC 0.330000 1.00800 0 + 187 PROA 11 LYS HZ3 HC 0.330000 1.00800 0 + 188 PROA 11 LYS C C 0.510000 12.0110 0 + 189 PROA 11 LYS O O -0.510000 15.9994 0 + 190 PROA 12 THR N NH1 -0.470000 14.0070 0 + 191 PROA 12 THR HN H 0.310000 1.00800 0 + 192 PROA 12 THR CA CT1 0.700000E-01 12.0110 0 + 193 PROA 12 THR HA HB1 0.900000E-01 1.00800 0 + 194 PROA 12 THR CB CT1 0.140000 12.0110 0 + 195 PROA 12 THR HB HA1 0.900000E-01 1.00800 0 + 196 PROA 12 THR OG1 OH1 -0.660000 15.9994 0 + 197 PROA 12 THR HG1 H 0.430000 1.00800 0 + 198 PROA 12 THR CG2 CT3 -0.270000 12.0110 0 + 199 PROA 12 THR HG21 HA3 0.900000E-01 1.00800 0 + 200 PROA 12 THR HG22 HA3 0.900000E-01 1.00800 0 + 201 PROA 12 THR HG23 HA3 0.900000E-01 1.00800 0 + 202 PROA 12 THR C C 0.510000 12.0110 0 + 203 PROA 12 THR O O -0.510000 15.9994 0 + 204 PROA 13 ILE N NH1 -0.470000 14.0070 0 + 205 PROA 13 ILE HN H 0.310000 1.00800 0 + 206 PROA 13 ILE CA CT1 0.700000E-01 12.0110 0 + 207 PROA 13 ILE HA HB1 0.900000E-01 1.00800 0 + 208 PROA 13 ILE CB CT1 -0.900000E-01 12.0110 0 + 209 PROA 13 ILE HB HA1 0.900000E-01 1.00800 0 + 210 PROA 13 ILE CG2 CT3 -0.270000 12.0110 0 + 211 PROA 13 ILE HG21 HA3 0.900000E-01 1.00800 0 + 212 PROA 13 ILE HG22 HA3 0.900000E-01 1.00800 0 + 213 PROA 13 ILE HG23 HA3 0.900000E-01 1.00800 0 + 214 PROA 13 ILE CG1 CT2 -0.180000 12.0110 0 + 215 PROA 13 ILE HG11 HA2 0.900000E-01 1.00800 0 + 216 PROA 13 ILE HG12 HA2 0.900000E-01 1.00800 0 + 217 PROA 13 ILE CD CT3 -0.270000 12.0110 0 + 218 PROA 13 ILE HD1 HA3 0.900000E-01 1.00800 0 + 219 PROA 13 ILE HD2 HA3 0.900000E-01 1.00800 0 + 220 PROA 13 ILE HD3 HA3 0.900000E-01 1.00800 0 + 221 PROA 13 ILE C C 0.510000 12.0110 0 + 222 PROA 13 ILE O O -0.510000 15.9994 0 + 223 PROA 14 THR N NH1 -0.470000 14.0070 0 + 224 PROA 14 THR HN H 0.310000 1.00800 0 + 225 PROA 14 THR CA CT1 0.700000E-01 12.0110 0 + 226 PROA 14 THR HA HB1 0.900000E-01 1.00800 0 + 227 PROA 14 THR CB CT1 0.140000 12.0110 0 + 228 PROA 14 THR HB HA1 0.900000E-01 1.00800 0 + 229 PROA 14 THR OG1 OH1 -0.660000 15.9994 0 + 230 PROA 14 THR HG1 H 0.430000 1.00800 0 + 231 PROA 14 THR CG2 CT3 -0.270000 12.0110 0 + 232 PROA 14 THR HG21 HA3 0.900000E-01 1.00800 0 + 233 PROA 14 THR HG22 HA3 0.900000E-01 1.00800 0 + 234 PROA 14 THR HG23 HA3 0.900000E-01 1.00800 0 + 235 PROA 14 THR C C 0.510000 12.0110 0 + 236 PROA 14 THR O O -0.510000 15.9994 0 + 237 PROA 15 LEU N NH1 -0.470000 14.0070 0 + 238 PROA 15 LEU HN H 0.310000 1.00800 0 + 239 PROA 15 LEU CA CT1 0.700000E-01 12.0110 0 + 240 PROA 15 LEU HA HB1 0.900000E-01 1.00800 0 + 241 PROA 15 LEU CB CT2 -0.180000 12.0110 0 + 242 PROA 15 LEU HB1 HA2 0.900000E-01 1.00800 0 + 243 PROA 15 LEU HB2 HA2 0.900000E-01 1.00800 0 + 244 PROA 15 LEU CG CT1 -0.900000E-01 12.0110 0 + 245 PROA 15 LEU HG HA1 0.900000E-01 1.00800 0 + 246 PROA 15 LEU CD1 CT3 -0.270000 12.0110 0 + 247 PROA 15 LEU HD11 HA3 0.900000E-01 1.00800 0 + 248 PROA 15 LEU HD12 HA3 0.900000E-01 1.00800 0 + 249 PROA 15 LEU HD13 HA3 0.900000E-01 1.00800 0 + 250 PROA 15 LEU CD2 CT3 -0.270000 12.0110 0 + 251 PROA 15 LEU HD21 HA3 0.900000E-01 1.00800 0 + 252 PROA 15 LEU HD22 HA3 0.900000E-01 1.00800 0 + 253 PROA 15 LEU HD23 HA3 0.900000E-01 1.00800 0 + 254 PROA 15 LEU C C 0.510000 12.0110 0 + 255 PROA 15 LEU O O -0.510000 15.9994 0 + 256 PROA 16 GLU N NH1 -0.470000 14.0070 0 + 257 PROA 16 GLU HN H 0.310000 1.00800 0 + 258 PROA 16 GLU CA CT1 0.700000E-01 12.0110 0 + 259 PROA 16 GLU HA HB1 0.900000E-01 1.00800 0 + 260 PROA 16 GLU CB CT2A -0.180000 12.0110 0 + 261 PROA 16 GLU HB1 HA2 0.900000E-01 1.00800 0 + 262 PROA 16 GLU HB2 HA2 0.900000E-01 1.00800 0 + 263 PROA 16 GLU CG CT2 -0.280000 12.0110 0 + 264 PROA 16 GLU HG1 HA2 0.900000E-01 1.00800 0 + 265 PROA 16 GLU HG2 HA2 0.900000E-01 1.00800 0 + 266 PROA 16 GLU CD CC 0.620000 12.0110 0 + 267 PROA 16 GLU OE1 OC -0.760000 15.9994 0 + 268 PROA 16 GLU OE2 OC -0.760000 15.9994 0 + 269 PROA 16 GLU C C 0.510000 12.0110 0 + 270 PROA 16 GLU O O -0.510000 15.9994 0 + 271 PROA 17 VAL N NH1 -0.470000 14.0070 0 + 272 PROA 17 VAL HN H 0.310000 1.00800 0 + 273 PROA 17 VAL CA CT1 0.700000E-01 12.0110 0 + 274 PROA 17 VAL HA HB1 0.900000E-01 1.00800 0 + 275 PROA 17 VAL CB CT1 -0.900000E-01 12.0110 0 + 276 PROA 17 VAL HB HA1 0.900000E-01 1.00800 0 + 277 PROA 17 VAL CG1 CT3 -0.270000 12.0110 0 + 278 PROA 17 VAL HG11 HA3 0.900000E-01 1.00800 0 + 279 PROA 17 VAL HG12 HA3 0.900000E-01 1.00800 0 + 280 PROA 17 VAL HG13 HA3 0.900000E-01 1.00800 0 + 281 PROA 17 VAL CG2 CT3 -0.270000 12.0110 0 + 282 PROA 17 VAL HG21 HA3 0.900000E-01 1.00800 0 + 283 PROA 17 VAL HG22 HA3 0.900000E-01 1.00800 0 + 284 PROA 17 VAL HG23 HA3 0.900000E-01 1.00800 0 + 285 PROA 17 VAL C C 0.510000 12.0110 0 + 286 PROA 17 VAL O O -0.510000 15.9994 0 + 287 PROA 18 GLU N NH1 -0.470000 14.0070 0 + 288 PROA 18 GLU HN H 0.310000 1.00800 0 + 289 PROA 18 GLU CA CT1 0.700000E-01 12.0110 0 + 290 PROA 18 GLU HA HB1 0.900000E-01 1.00800 0 + 291 PROA 18 GLU CB CT2A -0.180000 12.0110 0 + 292 PROA 18 GLU HB1 HA2 0.900000E-01 1.00800 0 + 293 PROA 18 GLU HB2 HA2 0.900000E-01 1.00800 0 + 294 PROA 18 GLU CG CT2 -0.280000 12.0110 0 + 295 PROA 18 GLU HG1 HA2 0.900000E-01 1.00800 0 + 296 PROA 18 GLU HG2 HA2 0.900000E-01 1.00800 0 + 297 PROA 18 GLU CD CC 0.620000 12.0110 0 + 298 PROA 18 GLU OE1 OC -0.760000 15.9994 0 + 299 PROA 18 GLU OE2 OC -0.760000 15.9994 0 + 300 PROA 18 GLU C C 0.510000 12.0110 0 + 301 PROA 18 GLU O O -0.510000 15.9994 0 + 302 PROA 19 PRO N N -0.290000 14.0070 0 + 303 PROA 19 PRO CD CP3 0.00000 12.0110 0 + 304 PROA 19 PRO HD1 HA2 0.900000E-01 1.00800 0 + 305 PROA 19 PRO HD2 HA2 0.900000E-01 1.00800 0 + 306 PROA 19 PRO CA CP1 0.200000E-01 12.0110 0 + 307 PROA 19 PRO HA HB1 0.900000E-01 1.00800 0 + 308 PROA 19 PRO CB CP2 -0.180000 12.0110 0 + 309 PROA 19 PRO HB1 HA2 0.900000E-01 1.00800 0 + 310 PROA 19 PRO HB2 HA2 0.900000E-01 1.00800 0 + 311 PROA 19 PRO CG CP2 -0.180000 12.0110 0 + 312 PROA 19 PRO HG1 HA2 0.900000E-01 1.00800 0 + 313 PROA 19 PRO HG2 HA2 0.900000E-01 1.00800 0 + 314 PROA 19 PRO C C 0.510000 12.0110 0 + 315 PROA 19 PRO O O -0.510000 15.9994 0 + 316 PROA 20 SER N NH1 -0.470000 14.0070 0 + 317 PROA 20 SER HN H 0.310000 1.00800 0 + 318 PROA 20 SER CA CT1 0.700000E-01 12.0110 0 + 319 PROA 20 SER HA HB1 0.900000E-01 1.00800 0 + 320 PROA 20 SER CB CT2 0.500000E-01 12.0110 0 + 321 PROA 20 SER HB1 HA2 0.900000E-01 1.00800 0 + 322 PROA 20 SER HB2 HA2 0.900000E-01 1.00800 0 + 323 PROA 20 SER OG OH1 -0.660000 15.9994 0 + 324 PROA 20 SER HG1 H 0.430000 1.00800 0 + 325 PROA 20 SER C C 0.510000 12.0110 0 + 326 PROA 20 SER O O -0.510000 15.9994 0 + 327 PROA 21 ASP N NH1 -0.470000 14.0070 0 + 328 PROA 21 ASP HN H 0.310000 1.00800 0 + 329 PROA 21 ASP CA CT1 0.700000E-01 12.0110 0 + 330 PROA 21 ASP HA HB1 0.900000E-01 1.00800 0 + 331 PROA 21 ASP CB CT2A -0.280000 12.0110 0 + 332 PROA 21 ASP HB1 HA2 0.900000E-01 1.00800 0 + 333 PROA 21 ASP HB2 HA2 0.900000E-01 1.00800 0 + 334 PROA 21 ASP CG CC 0.620000 12.0110 0 + 335 PROA 21 ASP OD1 OC -0.760000 15.9994 0 + 336 PROA 21 ASP OD2 OC -0.760000 15.9994 0 + 337 PROA 21 ASP C C 0.510000 12.0110 0 + 338 PROA 21 ASP O O -0.510000 15.9994 0 + 339 PROA 22 THR N NH1 -0.470000 14.0070 0 + 340 PROA 22 THR HN H 0.310000 1.00800 0 + 341 PROA 22 THR CA CT1 0.700000E-01 12.0110 0 + 342 PROA 22 THR HA HB1 0.900000E-01 1.00800 0 + 343 PROA 22 THR CB CT1 0.140000 12.0110 0 + 344 PROA 22 THR HB HA1 0.900000E-01 1.00800 0 + 345 PROA 22 THR OG1 OH1 -0.660000 15.9994 0 + 346 PROA 22 THR HG1 H 0.430000 1.00800 0 + 347 PROA 22 THR CG2 CT3 -0.270000 12.0110 0 + 348 PROA 22 THR HG21 HA3 0.900000E-01 1.00800 0 + 349 PROA 22 THR HG22 HA3 0.900000E-01 1.00800 0 + 350 PROA 22 THR HG23 HA3 0.900000E-01 1.00800 0 + 351 PROA 22 THR C C 0.510000 12.0110 0 + 352 PROA 22 THR O O -0.510000 15.9994 0 + 353 PROA 23 ILE N NH1 -0.470000 14.0070 0 + 354 PROA 23 ILE HN H 0.310000 1.00800 0 + 355 PROA 23 ILE CA CT1 0.700000E-01 12.0110 0 + 356 PROA 23 ILE HA HB1 0.900000E-01 1.00800 0 + 357 PROA 23 ILE CB CT1 -0.900000E-01 12.0110 0 + 358 PROA 23 ILE HB HA1 0.900000E-01 1.00800 0 + 359 PROA 23 ILE CG2 CT3 -0.270000 12.0110 0 + 360 PROA 23 ILE HG21 HA3 0.900000E-01 1.00800 0 + 361 PROA 23 ILE HG22 HA3 0.900000E-01 1.00800 0 + 362 PROA 23 ILE HG23 HA3 0.900000E-01 1.00800 0 + 363 PROA 23 ILE CG1 CT2 -0.180000 12.0110 0 + 364 PROA 23 ILE HG11 HA2 0.900000E-01 1.00800 0 + 365 PROA 23 ILE HG12 HA2 0.900000E-01 1.00800 0 + 366 PROA 23 ILE CD CT3 -0.270000 12.0110 0 + 367 PROA 23 ILE HD1 HA3 0.900000E-01 1.00800 0 + 368 PROA 23 ILE HD2 HA3 0.900000E-01 1.00800 0 + 369 PROA 23 ILE HD3 HA3 0.900000E-01 1.00800 0 + 370 PROA 23 ILE C C 0.510000 12.0110 0 + 371 PROA 23 ILE O O -0.510000 15.9994 0 + 372 PROA 24 GLU N NH1 -0.470000 14.0070 0 + 373 PROA 24 GLU HN H 0.310000 1.00800 0 + 374 PROA 24 GLU CA CT1 0.700000E-01 12.0110 0 + 375 PROA 24 GLU HA HB1 0.900000E-01 1.00800 0 + 376 PROA 24 GLU CB CT2A -0.180000 12.0110 0 + 377 PROA 24 GLU HB1 HA2 0.900000E-01 1.00800 0 + 378 PROA 24 GLU HB2 HA2 0.900000E-01 1.00800 0 + 379 PROA 24 GLU CG CT2 -0.280000 12.0110 0 + 380 PROA 24 GLU HG1 HA2 0.900000E-01 1.00800 0 + 381 PROA 24 GLU HG2 HA2 0.900000E-01 1.00800 0 + 382 PROA 24 GLU CD CC 0.620000 12.0110 0 + 383 PROA 24 GLU OE1 OC -0.760000 15.9994 0 + 384 PROA 24 GLU OE2 OC -0.760000 15.9994 0 + 385 PROA 24 GLU C C 0.510000 12.0110 0 + 386 PROA 24 GLU O O -0.510000 15.9994 0 + 387 PROA 25 ASN N NH1 -0.470000 14.0070 0 + 388 PROA 25 ASN HN H 0.310000 1.00800 0 + 389 PROA 25 ASN CA CT1 0.700000E-01 12.0110 0 + 390 PROA 25 ASN HA HB1 0.900000E-01 1.00800 0 + 391 PROA 25 ASN CB CT2 -0.180000 12.0110 0 + 392 PROA 25 ASN HB1 HA2 0.900000E-01 1.00800 0 + 393 PROA 25 ASN HB2 HA2 0.900000E-01 1.00800 0 + 394 PROA 25 ASN CG CC 0.550000 12.0110 0 + 395 PROA 25 ASN OD1 O -0.550000 15.9994 0 + 396 PROA 25 ASN ND2 NH2 -0.620000 14.0070 0 + 397 PROA 25 ASN HD21 H 0.320000 1.00800 0 + 398 PROA 25 ASN HD22 H 0.300000 1.00800 0 + 399 PROA 25 ASN C C 0.510000 12.0110 0 + 400 PROA 25 ASN O O -0.510000 15.9994 0 + 401 PROA 26 VAL N NH1 -0.470000 14.0070 0 + 402 PROA 26 VAL HN H 0.310000 1.00800 0 + 403 PROA 26 VAL CA CT1 0.700000E-01 12.0110 0 + 404 PROA 26 VAL HA HB1 0.900000E-01 1.00800 0 + 405 PROA 26 VAL CB CT1 -0.900000E-01 12.0110 0 + 406 PROA 26 VAL HB HA1 0.900000E-01 1.00800 0 + 407 PROA 26 VAL CG1 CT3 -0.270000 12.0110 0 + 408 PROA 26 VAL HG11 HA3 0.900000E-01 1.00800 0 + 409 PROA 26 VAL HG12 HA3 0.900000E-01 1.00800 0 + 410 PROA 26 VAL HG13 HA3 0.900000E-01 1.00800 0 + 411 PROA 26 VAL CG2 CT3 -0.270000 12.0110 0 + 412 PROA 26 VAL HG21 HA3 0.900000E-01 1.00800 0 + 413 PROA 26 VAL HG22 HA3 0.900000E-01 1.00800 0 + 414 PROA 26 VAL HG23 HA3 0.900000E-01 1.00800 0 + 415 PROA 26 VAL C C 0.510000 12.0110 0 + 416 PROA 26 VAL O O -0.510000 15.9994 0 + 417 PROA 27 LYS N NH1 -0.470000 14.0070 0 + 418 PROA 27 LYS HN H 0.310000 1.00800 0 + 419 PROA 27 LYS CA CT1 0.700000E-01 12.0110 0 + 420 PROA 27 LYS HA HB1 0.900000E-01 1.00800 0 + 421 PROA 27 LYS CB CT2 -0.180000 12.0110 0 + 422 PROA 27 LYS HB1 HA2 0.900000E-01 1.00800 0 + 423 PROA 27 LYS HB2 HA2 0.900000E-01 1.00800 0 + 424 PROA 27 LYS CG CT2 -0.180000 12.0110 0 + 425 PROA 27 LYS HG1 HA2 0.900000E-01 1.00800 0 + 426 PROA 27 LYS HG2 HA2 0.900000E-01 1.00800 0 + 427 PROA 27 LYS CD CT2 -0.180000 12.0110 0 + 428 PROA 27 LYS HD1 HA2 0.900000E-01 1.00800 0 + 429 PROA 27 LYS HD2 HA2 0.900000E-01 1.00800 0 + 430 PROA 27 LYS CE CT2 0.210000 12.0110 0 + 431 PROA 27 LYS HE1 HA2 0.500000E-01 1.00800 0 + 432 PROA 27 LYS HE2 HA2 0.500000E-01 1.00800 0 + 433 PROA 27 LYS NZ NH3 -0.300000 14.0070 0 + 434 PROA 27 LYS HZ1 HC 0.330000 1.00800 0 + 435 PROA 27 LYS HZ2 HC 0.330000 1.00800 0 + 436 PROA 27 LYS HZ3 HC 0.330000 1.00800 0 + 437 PROA 27 LYS C C 0.510000 12.0110 0 + 438 PROA 27 LYS O O -0.510000 15.9994 0 + 439 PROA 28 ALA N NH1 -0.470000 14.0070 0 + 440 PROA 28 ALA HN H 0.310000 1.00800 0 + 441 PROA 28 ALA CA CT1 0.700000E-01 12.0110 0 + 442 PROA 28 ALA HA HB1 0.900000E-01 1.00800 0 + 443 PROA 28 ALA CB CT3 -0.270000 12.0110 0 + 444 PROA 28 ALA HB1 HA3 0.900000E-01 1.00800 0 + 445 PROA 28 ALA HB2 HA3 0.900000E-01 1.00800 0 + 446 PROA 28 ALA HB3 HA3 0.900000E-01 1.00800 0 + 447 PROA 28 ALA C C 0.510000 12.0110 0 + 448 PROA 28 ALA O O -0.510000 15.9994 0 + 449 PROA 29 LYS N NH1 -0.470000 14.0070 0 + 450 PROA 29 LYS HN H 0.310000 1.00800 0 + 451 PROA 29 LYS CA CT1 0.700000E-01 12.0110 0 + 452 PROA 29 LYS HA HB1 0.900000E-01 1.00800 0 + 453 PROA 29 LYS CB CT2 -0.180000 12.0110 0 + 454 PROA 29 LYS HB1 HA2 0.900000E-01 1.00800 0 + 455 PROA 29 LYS HB2 HA2 0.900000E-01 1.00800 0 + 456 PROA 29 LYS CG CT2 -0.180000 12.0110 0 + 457 PROA 29 LYS HG1 HA2 0.900000E-01 1.00800 0 + 458 PROA 29 LYS HG2 HA2 0.900000E-01 1.00800 0 + 459 PROA 29 LYS CD CT2 -0.180000 12.0110 0 + 460 PROA 29 LYS HD1 HA2 0.900000E-01 1.00800 0 + 461 PROA 29 LYS HD2 HA2 0.900000E-01 1.00800 0 + 462 PROA 29 LYS CE CT2 0.210000 12.0110 0 + 463 PROA 29 LYS HE1 HA2 0.500000E-01 1.00800 0 + 464 PROA 29 LYS HE2 HA2 0.500000E-01 1.00800 0 + 465 PROA 29 LYS NZ NH3 -0.300000 14.0070 0 + 466 PROA 29 LYS HZ1 HC 0.330000 1.00800 0 + 467 PROA 29 LYS HZ2 HC 0.330000 1.00800 0 + 468 PROA 29 LYS HZ3 HC 0.330000 1.00800 0 + 469 PROA 29 LYS C C 0.510000 12.0110 0 + 470 PROA 29 LYS O O -0.510000 15.9994 0 + 471 PROA 30 ILE N NH1 -0.470000 14.0070 0 + 472 PROA 30 ILE HN H 0.310000 1.00800 0 + 473 PROA 30 ILE CA CT1 0.700000E-01 12.0110 0 + 474 PROA 30 ILE HA HB1 0.900000E-01 1.00800 0 + 475 PROA 30 ILE CB CT1 -0.900000E-01 12.0110 0 + 476 PROA 30 ILE HB HA1 0.900000E-01 1.00800 0 + 477 PROA 30 ILE CG2 CT3 -0.270000 12.0110 0 + 478 PROA 30 ILE HG21 HA3 0.900000E-01 1.00800 0 + 479 PROA 30 ILE HG22 HA3 0.900000E-01 1.00800 0 + 480 PROA 30 ILE HG23 HA3 0.900000E-01 1.00800 0 + 481 PROA 30 ILE CG1 CT2 -0.180000 12.0110 0 + 482 PROA 30 ILE HG11 HA2 0.900000E-01 1.00800 0 + 483 PROA 30 ILE HG12 HA2 0.900000E-01 1.00800 0 + 484 PROA 30 ILE CD CT3 -0.270000 12.0110 0 + 485 PROA 30 ILE HD1 HA3 0.900000E-01 1.00800 0 + 486 PROA 30 ILE HD2 HA3 0.900000E-01 1.00800 0 + 487 PROA 30 ILE HD3 HA3 0.900000E-01 1.00800 0 + 488 PROA 30 ILE C C 0.510000 12.0110 0 + 489 PROA 30 ILE O O -0.510000 15.9994 0 + 490 PROA 31 GLN N NH1 -0.470000 14.0070 0 + 491 PROA 31 GLN HN H 0.310000 1.00800 0 + 492 PROA 31 GLN CA CT1 0.700000E-01 12.0110 0 + 493 PROA 31 GLN HA HB1 0.900000E-01 1.00800 0 + 494 PROA 31 GLN CB CT2 -0.180000 12.0110 0 + 495 PROA 31 GLN HB1 HA2 0.900000E-01 1.00800 0 + 496 PROA 31 GLN HB2 HA2 0.900000E-01 1.00800 0 + 497 PROA 31 GLN CG CT2 -0.180000 12.0110 0 + 498 PROA 31 GLN HG1 HA2 0.900000E-01 1.00800 0 + 499 PROA 31 GLN HG2 HA2 0.900000E-01 1.00800 0 + 500 PROA 31 GLN CD CC 0.550000 12.0110 0 + 501 PROA 31 GLN OE1 O -0.550000 15.9994 0 + 502 PROA 31 GLN NE2 NH2 -0.620000 14.0070 0 + 503 PROA 31 GLN HE21 H 0.320000 1.00800 0 + 504 PROA 31 GLN HE22 H 0.300000 1.00800 0 + 505 PROA 31 GLN C C 0.510000 12.0110 0 + 506 PROA 31 GLN O O -0.510000 15.9994 0 + 507 PROA 32 ASP N NH1 -0.470000 14.0070 0 + 508 PROA 32 ASP HN H 0.310000 1.00800 0 + 509 PROA 32 ASP CA CT1 0.700000E-01 12.0110 0 + 510 PROA 32 ASP HA HB1 0.900000E-01 1.00800 0 + 511 PROA 32 ASP CB CT2A -0.280000 12.0110 0 + 512 PROA 32 ASP HB1 HA2 0.900000E-01 1.00800 0 + 513 PROA 32 ASP HB2 HA2 0.900000E-01 1.00800 0 + 514 PROA 32 ASP CG CC 0.620000 12.0110 0 + 515 PROA 32 ASP OD1 OC -0.760000 15.9994 0 + 516 PROA 32 ASP OD2 OC -0.760000 15.9994 0 + 517 PROA 32 ASP C C 0.510000 12.0110 0 + 518 PROA 32 ASP O O -0.510000 15.9994 0 + 519 PROA 33 LYS N NH1 -0.470000 14.0070 0 + 520 PROA 33 LYS HN H 0.310000 1.00800 0 + 521 PROA 33 LYS CA CT1 0.700000E-01 12.0110 0 + 522 PROA 33 LYS HA HB1 0.900000E-01 1.00800 0 + 523 PROA 33 LYS CB CT2 -0.180000 12.0110 0 + 524 PROA 33 LYS HB1 HA2 0.900000E-01 1.00800 0 + 525 PROA 33 LYS HB2 HA2 0.900000E-01 1.00800 0 + 526 PROA 33 LYS CG CT2 -0.180000 12.0110 0 + 527 PROA 33 LYS HG1 HA2 0.900000E-01 1.00800 0 + 528 PROA 33 LYS HG2 HA2 0.900000E-01 1.00800 0 + 529 PROA 33 LYS CD CT2 -0.180000 12.0110 0 + 530 PROA 33 LYS HD1 HA2 0.900000E-01 1.00800 0 + 531 PROA 33 LYS HD2 HA2 0.900000E-01 1.00800 0 + 532 PROA 33 LYS CE CT2 0.210000 12.0110 0 + 533 PROA 33 LYS HE1 HA2 0.500000E-01 1.00800 0 + 534 PROA 33 LYS HE2 HA2 0.500000E-01 1.00800 0 + 535 PROA 33 LYS NZ NH3 -0.300000 14.0070 0 + 536 PROA 33 LYS HZ1 HC 0.330000 1.00800 0 + 537 PROA 33 LYS HZ2 HC 0.330000 1.00800 0 + 538 PROA 33 LYS HZ3 HC 0.330000 1.00800 0 + 539 PROA 33 LYS C C 0.510000 12.0110 0 + 540 PROA 33 LYS O O -0.510000 15.9994 0 + 541 PROA 34 GLU N NH1 -0.470000 14.0070 0 + 542 PROA 34 GLU HN H 0.310000 1.00800 0 + 543 PROA 34 GLU CA CT1 0.700000E-01 12.0110 0 + 544 PROA 34 GLU HA HB1 0.900000E-01 1.00800 0 + 545 PROA 34 GLU CB CT2A -0.180000 12.0110 0 + 546 PROA 34 GLU HB1 HA2 0.900000E-01 1.00800 0 + 547 PROA 34 GLU HB2 HA2 0.900000E-01 1.00800 0 + 548 PROA 34 GLU CG CT2 -0.280000 12.0110 0 + 549 PROA 34 GLU HG1 HA2 0.900000E-01 1.00800 0 + 550 PROA 34 GLU HG2 HA2 0.900000E-01 1.00800 0 + 551 PROA 34 GLU CD CC 0.620000 12.0110 0 + 552 PROA 34 GLU OE1 OC -0.760000 15.9994 0 + 553 PROA 34 GLU OE2 OC -0.760000 15.9994 0 + 554 PROA 34 GLU C C 0.510000 12.0110 0 + 555 PROA 34 GLU O O -0.510000 15.9994 0 + 556 PROA 35 GLY N NH1 -0.470000 14.0070 0 + 557 PROA 35 GLY HN H 0.310000 1.00800 0 + 558 PROA 35 GLY CA CT2 -0.200000E-01 12.0110 0 + 559 PROA 35 GLY HA1 HB2 0.900000E-01 1.00800 0 + 560 PROA 35 GLY HA2 HB2 0.900000E-01 1.00800 0 + 561 PROA 35 GLY C C 0.510000 12.0110 0 + 562 PROA 35 GLY O O -0.510000 15.9994 0 + 563 PROA 36 ILE N NH1 -0.470000 14.0070 0 + 564 PROA 36 ILE HN H 0.310000 1.00800 0 + 565 PROA 36 ILE CA CT1 0.700000E-01 12.0110 0 + 566 PROA 36 ILE HA HB1 0.900000E-01 1.00800 0 + 567 PROA 36 ILE CB CT1 -0.900000E-01 12.0110 0 + 568 PROA 36 ILE HB HA1 0.900000E-01 1.00800 0 + 569 PROA 36 ILE CG2 CT3 -0.270000 12.0110 0 + 570 PROA 36 ILE HG21 HA3 0.900000E-01 1.00800 0 + 571 PROA 36 ILE HG22 HA3 0.900000E-01 1.00800 0 + 572 PROA 36 ILE HG23 HA3 0.900000E-01 1.00800 0 + 573 PROA 36 ILE CG1 CT2 -0.180000 12.0110 0 + 574 PROA 36 ILE HG11 HA2 0.900000E-01 1.00800 0 + 575 PROA 36 ILE HG12 HA2 0.900000E-01 1.00800 0 + 576 PROA 36 ILE CD CT3 -0.270000 12.0110 0 + 577 PROA 36 ILE HD1 HA3 0.900000E-01 1.00800 0 + 578 PROA 36 ILE HD2 HA3 0.900000E-01 1.00800 0 + 579 PROA 36 ILE HD3 HA3 0.900000E-01 1.00800 0 + 580 PROA 36 ILE C C 0.510000 12.0110 0 + 581 PROA 36 ILE O O -0.510000 15.9994 0 + 582 PROA 37 PRO N N -0.290000 14.0070 0 + 583 PROA 37 PRO CD CP3 0.00000 12.0110 0 + 584 PROA 37 PRO HD1 HA2 0.900000E-01 1.00800 0 + 585 PROA 37 PRO HD2 HA2 0.900000E-01 1.00800 0 + 586 PROA 37 PRO CA CP1 0.200000E-01 12.0110 0 + 587 PROA 37 PRO HA HB1 0.900000E-01 1.00800 0 + 588 PROA 37 PRO CB CP2 -0.180000 12.0110 0 + 589 PROA 37 PRO HB1 HA2 0.900000E-01 1.00800 0 + 590 PROA 37 PRO HB2 HA2 0.900000E-01 1.00800 0 + 591 PROA 37 PRO CG CP2 -0.180000 12.0110 0 + 592 PROA 37 PRO HG1 HA2 0.900000E-01 1.00800 0 + 593 PROA 37 PRO HG2 HA2 0.900000E-01 1.00800 0 + 594 PROA 37 PRO C C 0.510000 12.0110 0 + 595 PROA 37 PRO O O -0.510000 15.9994 0 + 596 PROA 38 PRO N N -0.290000 14.0070 0 + 597 PROA 38 PRO CD CP3 0.00000 12.0110 0 + 598 PROA 38 PRO HD1 HA2 0.900000E-01 1.00800 0 + 599 PROA 38 PRO HD2 HA2 0.900000E-01 1.00800 0 + 600 PROA 38 PRO CA CP1 0.200000E-01 12.0110 0 + 601 PROA 38 PRO HA HB1 0.900000E-01 1.00800 0 + 602 PROA 38 PRO CB CP2 -0.180000 12.0110 0 + 603 PROA 38 PRO HB1 HA2 0.900000E-01 1.00800 0 + 604 PROA 38 PRO HB2 HA2 0.900000E-01 1.00800 0 + 605 PROA 38 PRO CG CP2 -0.180000 12.0110 0 + 606 PROA 38 PRO HG1 HA2 0.900000E-01 1.00800 0 + 607 PROA 38 PRO HG2 HA2 0.900000E-01 1.00800 0 + 608 PROA 38 PRO C C 0.510000 12.0110 0 + 609 PROA 38 PRO O O -0.510000 15.9994 0 + 610 PROA 39 ASP N NH1 -0.470000 14.0070 0 + 611 PROA 39 ASP HN H 0.310000 1.00800 0 + 612 PROA 39 ASP CA CT1 0.700000E-01 12.0110 0 + 613 PROA 39 ASP HA HB1 0.900000E-01 1.00800 0 + 614 PROA 39 ASP CB CT2A -0.280000 12.0110 0 + 615 PROA 39 ASP HB1 HA2 0.900000E-01 1.00800 0 + 616 PROA 39 ASP HB2 HA2 0.900000E-01 1.00800 0 + 617 PROA 39 ASP CG CC 0.620000 12.0110 0 + 618 PROA 39 ASP OD1 OC -0.760000 15.9994 0 + 619 PROA 39 ASP OD2 OC -0.760000 15.9994 0 + 620 PROA 39 ASP C C 0.510000 12.0110 0 + 621 PROA 39 ASP O O -0.510000 15.9994 0 + 622 PROA 40 GLN N NH1 -0.470000 14.0070 0 + 623 PROA 40 GLN HN H 0.310000 1.00800 0 + 624 PROA 40 GLN CA CT1 0.700000E-01 12.0110 0 + 625 PROA 40 GLN HA HB1 0.900000E-01 1.00800 0 + 626 PROA 40 GLN CB CT2 -0.180000 12.0110 0 + 627 PROA 40 GLN HB1 HA2 0.900000E-01 1.00800 0 + 628 PROA 40 GLN HB2 HA2 0.900000E-01 1.00800 0 + 629 PROA 40 GLN CG CT2 -0.180000 12.0110 0 + 630 PROA 40 GLN HG1 HA2 0.900000E-01 1.00800 0 + 631 PROA 40 GLN HG2 HA2 0.900000E-01 1.00800 0 + 632 PROA 40 GLN CD CC 0.550000 12.0110 0 + 633 PROA 40 GLN OE1 O -0.550000 15.9994 0 + 634 PROA 40 GLN NE2 NH2 -0.620000 14.0070 0 + 635 PROA 40 GLN HE21 H 0.320000 1.00800 0 + 636 PROA 40 GLN HE22 H 0.300000 1.00800 0 + 637 PROA 40 GLN C C 0.510000 12.0110 0 + 638 PROA 40 GLN O O -0.510000 15.9994 0 + 639 PROA 41 GLN N NH1 -0.470000 14.0070 0 + 640 PROA 41 GLN HN H 0.310000 1.00800 0 + 641 PROA 41 GLN CA CT1 0.700000E-01 12.0110 0 + 642 PROA 41 GLN HA HB1 0.900000E-01 1.00800 0 + 643 PROA 41 GLN CB CT2 -0.180000 12.0110 0 + 644 PROA 41 GLN HB1 HA2 0.900000E-01 1.00800 0 + 645 PROA 41 GLN HB2 HA2 0.900000E-01 1.00800 0 + 646 PROA 41 GLN CG CT2 -0.180000 12.0110 0 + 647 PROA 41 GLN HG1 HA2 0.900000E-01 1.00800 0 + 648 PROA 41 GLN HG2 HA2 0.900000E-01 1.00800 0 + 649 PROA 41 GLN CD CC 0.550000 12.0110 0 + 650 PROA 41 GLN OE1 O -0.550000 15.9994 0 + 651 PROA 41 GLN NE2 NH2 -0.620000 14.0070 0 + 652 PROA 41 GLN HE21 H 0.320000 1.00800 0 + 653 PROA 41 GLN HE22 H 0.300000 1.00800 0 + 654 PROA 41 GLN C C 0.510000 12.0110 0 + 655 PROA 41 GLN O O -0.510000 15.9994 0 + 656 PROA 42 ARG N NH1 -0.470000 14.0070 0 + 657 PROA 42 ARG HN H 0.310000 1.00800 0 + 658 PROA 42 ARG CA CT1 0.700000E-01 12.0110 0 + 659 PROA 42 ARG HA HB1 0.900000E-01 1.00800 0 + 660 PROA 42 ARG CB CT2 -0.180000 12.0110 0 + 661 PROA 42 ARG HB1 HA2 0.900000E-01 1.00800 0 + 662 PROA 42 ARG HB2 HA2 0.900000E-01 1.00800 0 + 663 PROA 42 ARG CG CT2 -0.180000 12.0110 0 + 664 PROA 42 ARG HG1 HA2 0.900000E-01 1.00800 0 + 665 PROA 42 ARG HG2 HA2 0.900000E-01 1.00800 0 + 666 PROA 42 ARG CD CT2 0.200000 12.0110 0 + 667 PROA 42 ARG HD1 HA2 0.900000E-01 1.00800 0 + 668 PROA 42 ARG HD2 HA2 0.900000E-01 1.00800 0 + 669 PROA 42 ARG NE NC2 -0.700000 14.0070 0 + 670 PROA 42 ARG HE HC 0.440000 1.00800 0 + 671 PROA 42 ARG CZ C 0.640000 12.0110 0 + 672 PROA 42 ARG NH1 NC2 -0.800000 14.0070 0 + 673 PROA 42 ARG HH11 HC 0.460000 1.00800 0 + 674 PROA 42 ARG HH12 HC 0.460000 1.00800 0 + 675 PROA 42 ARG NH2 NC2 -0.800000 14.0070 0 + 676 PROA 42 ARG HH21 HC 0.460000 1.00800 0 + 677 PROA 42 ARG HH22 HC 0.460000 1.00800 0 + 678 PROA 42 ARG C C 0.510000 12.0110 0 + 679 PROA 42 ARG O O -0.510000 15.9994 0 + 680 PROA 43 LEU N NH1 -0.470000 14.0070 0 + 681 PROA 43 LEU HN H 0.310000 1.00800 0 + 682 PROA 43 LEU CA CT1 0.700000E-01 12.0110 0 + 683 PROA 43 LEU HA HB1 0.900000E-01 1.00800 0 + 684 PROA 43 LEU CB CT2 -0.180000 12.0110 0 + 685 PROA 43 LEU HB1 HA2 0.900000E-01 1.00800 0 + 686 PROA 43 LEU HB2 HA2 0.900000E-01 1.00800 0 + 687 PROA 43 LEU CG CT1 -0.900000E-01 12.0110 0 + 688 PROA 43 LEU HG HA1 0.900000E-01 1.00800 0 + 689 PROA 43 LEU CD1 CT3 -0.270000 12.0110 0 + 690 PROA 43 LEU HD11 HA3 0.900000E-01 1.00800 0 + 691 PROA 43 LEU HD12 HA3 0.900000E-01 1.00800 0 + 692 PROA 43 LEU HD13 HA3 0.900000E-01 1.00800 0 + 693 PROA 43 LEU CD2 CT3 -0.270000 12.0110 0 + 694 PROA 43 LEU HD21 HA3 0.900000E-01 1.00800 0 + 695 PROA 43 LEU HD22 HA3 0.900000E-01 1.00800 0 + 696 PROA 43 LEU HD23 HA3 0.900000E-01 1.00800 0 + 697 PROA 43 LEU C C 0.510000 12.0110 0 + 698 PROA 43 LEU O O -0.510000 15.9994 0 + 699 PROA 44 ILE N NH1 -0.470000 14.0070 0 + 700 PROA 44 ILE HN H 0.310000 1.00800 0 + 701 PROA 44 ILE CA CT1 0.700000E-01 12.0110 0 + 702 PROA 44 ILE HA HB1 0.900000E-01 1.00800 0 + 703 PROA 44 ILE CB CT1 -0.900000E-01 12.0110 0 + 704 PROA 44 ILE HB HA1 0.900000E-01 1.00800 0 + 705 PROA 44 ILE CG2 CT3 -0.270000 12.0110 0 + 706 PROA 44 ILE HG21 HA3 0.900000E-01 1.00800 0 + 707 PROA 44 ILE HG22 HA3 0.900000E-01 1.00800 0 + 708 PROA 44 ILE HG23 HA3 0.900000E-01 1.00800 0 + 709 PROA 44 ILE CG1 CT2 -0.180000 12.0110 0 + 710 PROA 44 ILE HG11 HA2 0.900000E-01 1.00800 0 + 711 PROA 44 ILE HG12 HA2 0.900000E-01 1.00800 0 + 712 PROA 44 ILE CD CT3 -0.270000 12.0110 0 + 713 PROA 44 ILE HD1 HA3 0.900000E-01 1.00800 0 + 714 PROA 44 ILE HD2 HA3 0.900000E-01 1.00800 0 + 715 PROA 44 ILE HD3 HA3 0.900000E-01 1.00800 0 + 716 PROA 44 ILE C C 0.510000 12.0110 0 + 717 PROA 44 ILE O O -0.510000 15.9994 0 + 718 PROA 45 PHE N NH1 -0.470000 14.0070 0 + 719 PROA 45 PHE HN H 0.310000 1.00800 0 + 720 PROA 45 PHE CA CT1 0.700000E-01 12.0110 0 + 721 PROA 45 PHE HA HB1 0.900000E-01 1.00800 0 + 722 PROA 45 PHE CB CT2 -0.180000 12.0110 0 + 723 PROA 45 PHE HB1 HA2 0.900000E-01 1.00800 0 + 724 PROA 45 PHE HB2 HA2 0.900000E-01 1.00800 0 + 725 PROA 45 PHE CG CA 0.00000 12.0110 0 + 726 PROA 45 PHE CD1 CA -0.115000 12.0110 0 + 727 PROA 45 PHE HD1 HP 0.115000 1.00800 0 + 728 PROA 45 PHE CE1 CA -0.115000 12.0110 0 + 729 PROA 45 PHE HE1 HP 0.115000 1.00800 0 + 730 PROA 45 PHE CZ CA -0.115000 12.0110 0 + 731 PROA 45 PHE HZ HP 0.115000 1.00800 0 + 732 PROA 45 PHE CD2 CA -0.115000 12.0110 0 + 733 PROA 45 PHE HD2 HP 0.115000 1.00800 0 + 734 PROA 45 PHE CE2 CA -0.115000 12.0110 0 + 735 PROA 45 PHE HE2 HP 0.115000 1.00800 0 + 736 PROA 45 PHE C C 0.510000 12.0110 0 + 737 PROA 45 PHE O O -0.510000 15.9994 0 + 738 PROA 46 ALA N NH1 -0.470000 14.0070 0 + 739 PROA 46 ALA HN H 0.310000 1.00800 0 + 740 PROA 46 ALA CA CT1 0.700000E-01 12.0110 0 + 741 PROA 46 ALA HA HB1 0.900000E-01 1.00800 0 + 742 PROA 46 ALA CB CT3 -0.270000 12.0110 0 + 743 PROA 46 ALA HB1 HA3 0.900000E-01 1.00800 0 + 744 PROA 46 ALA HB2 HA3 0.900000E-01 1.00800 0 + 745 PROA 46 ALA HB3 HA3 0.900000E-01 1.00800 0 + 746 PROA 46 ALA C C 0.510000 12.0110 0 + 747 PROA 46 ALA O O -0.510000 15.9994 0 + 748 PROA 47 GLY N NH1 -0.470000 14.0070 0 + 749 PROA 47 GLY HN H 0.310000 1.00800 0 + 750 PROA 47 GLY CA CT2 -0.200000E-01 12.0110 0 + 751 PROA 47 GLY HA1 HB2 0.900000E-01 1.00800 0 + 752 PROA 47 GLY HA2 HB2 0.900000E-01 1.00800 0 + 753 PROA 47 GLY C C 0.510000 12.0110 0 + 754 PROA 47 GLY O O -0.510000 15.9994 0 + 755 PROA 48 LYS N NH1 -0.470000 14.0070 0 + 756 PROA 48 LYS HN H 0.310000 1.00800 0 + 757 PROA 48 LYS CA CT1 0.700000E-01 12.0110 0 + 758 PROA 48 LYS HA HB1 0.900000E-01 1.00800 0 + 759 PROA 48 LYS CB CT2 -0.180000 12.0110 0 + 760 PROA 48 LYS HB1 HA2 0.900000E-01 1.00800 0 + 761 PROA 48 LYS HB2 HA2 0.900000E-01 1.00800 0 + 762 PROA 48 LYS CG CT2 -0.180000 12.0110 0 + 763 PROA 48 LYS HG1 HA2 0.900000E-01 1.00800 0 + 764 PROA 48 LYS HG2 HA2 0.900000E-01 1.00800 0 + 765 PROA 48 LYS CD CT2 -0.180000 12.0110 0 + 766 PROA 48 LYS HD1 HA2 0.900000E-01 1.00800 0 + 767 PROA 48 LYS HD2 HA2 0.900000E-01 1.00800 0 + 768 PROA 48 LYS CE CT2 0.210000 12.0110 0 + 769 PROA 48 LYS HE1 HA2 0.500000E-01 1.00800 0 + 770 PROA 48 LYS HE2 HA2 0.500000E-01 1.00800 0 + 771 PROA 48 LYS NZ NH3 -0.300000 14.0070 0 + 772 PROA 48 LYS HZ1 HC 0.330000 1.00800 0 + 773 PROA 48 LYS HZ2 HC 0.330000 1.00800 0 + 774 PROA 48 LYS HZ3 HC 0.330000 1.00800 0 + 775 PROA 48 LYS C C 0.510000 12.0110 0 + 776 PROA 48 LYS O O -0.510000 15.9994 0 + 777 PROA 49 GLN N NH1 -0.470000 14.0070 0 + 778 PROA 49 GLN HN H 0.310000 1.00800 0 + 779 PROA 49 GLN CA CT1 0.700000E-01 12.0110 0 + 780 PROA 49 GLN HA HB1 0.900000E-01 1.00800 0 + 781 PROA 49 GLN CB CT2 -0.180000 12.0110 0 + 782 PROA 49 GLN HB1 HA2 0.900000E-01 1.00800 0 + 783 PROA 49 GLN HB2 HA2 0.900000E-01 1.00800 0 + 784 PROA 49 GLN CG CT2 -0.180000 12.0110 0 + 785 PROA 49 GLN HG1 HA2 0.900000E-01 1.00800 0 + 786 PROA 49 GLN HG2 HA2 0.900000E-01 1.00800 0 + 787 PROA 49 GLN CD CC 0.550000 12.0110 0 + 788 PROA 49 GLN OE1 O -0.550000 15.9994 0 + 789 PROA 49 GLN NE2 NH2 -0.620000 14.0070 0 + 790 PROA 49 GLN HE21 H 0.320000 1.00800 0 + 791 PROA 49 GLN HE22 H 0.300000 1.00800 0 + 792 PROA 49 GLN C C 0.510000 12.0110 0 + 793 PROA 49 GLN O O -0.510000 15.9994 0 + 794 PROA 50 LEU N NH1 -0.470000 14.0070 0 + 795 PROA 50 LEU HN H 0.310000 1.00800 0 + 796 PROA 50 LEU CA CT1 0.700000E-01 12.0110 0 + 797 PROA 50 LEU HA HB1 0.900000E-01 1.00800 0 + 798 PROA 50 LEU CB CT2 -0.180000 12.0110 0 + 799 PROA 50 LEU HB1 HA2 0.900000E-01 1.00800 0 + 800 PROA 50 LEU HB2 HA2 0.900000E-01 1.00800 0 + 801 PROA 50 LEU CG CT1 -0.900000E-01 12.0110 0 + 802 PROA 50 LEU HG HA1 0.900000E-01 1.00800 0 + 803 PROA 50 LEU CD1 CT3 -0.270000 12.0110 0 + 804 PROA 50 LEU HD11 HA3 0.900000E-01 1.00800 0 + 805 PROA 50 LEU HD12 HA3 0.900000E-01 1.00800 0 + 806 PROA 50 LEU HD13 HA3 0.900000E-01 1.00800 0 + 807 PROA 50 LEU CD2 CT3 -0.270000 12.0110 0 + 808 PROA 50 LEU HD21 HA3 0.900000E-01 1.00800 0 + 809 PROA 50 LEU HD22 HA3 0.900000E-01 1.00800 0 + 810 PROA 50 LEU HD23 HA3 0.900000E-01 1.00800 0 + 811 PROA 50 LEU C C 0.510000 12.0110 0 + 812 PROA 50 LEU O O -0.510000 15.9994 0 + 813 PROA 51 GLU N NH1 -0.470000 14.0070 0 + 814 PROA 51 GLU HN H 0.310000 1.00800 0 + 815 PROA 51 GLU CA CT1 0.700000E-01 12.0110 0 + 816 PROA 51 GLU HA HB1 0.900000E-01 1.00800 0 + 817 PROA 51 GLU CB CT2A -0.180000 12.0110 0 + 818 PROA 51 GLU HB1 HA2 0.900000E-01 1.00800 0 + 819 PROA 51 GLU HB2 HA2 0.900000E-01 1.00800 0 + 820 PROA 51 GLU CG CT2 -0.280000 12.0110 0 + 821 PROA 51 GLU HG1 HA2 0.900000E-01 1.00800 0 + 822 PROA 51 GLU HG2 HA2 0.900000E-01 1.00800 0 + 823 PROA 51 GLU CD CC 0.620000 12.0110 0 + 824 PROA 51 GLU OE1 OC -0.760000 15.9994 0 + 825 PROA 51 GLU OE2 OC -0.760000 15.9994 0 + 826 PROA 51 GLU C C 0.510000 12.0110 0 + 827 PROA 51 GLU O O -0.510000 15.9994 0 + 828 PROA 52 ASP N NH1 -0.470000 14.0070 0 + 829 PROA 52 ASP HN H 0.310000 1.00800 0 + 830 PROA 52 ASP CA CT1 0.700000E-01 12.0110 0 + 831 PROA 52 ASP HA HB1 0.900000E-01 1.00800 0 + 832 PROA 52 ASP CB CT2A -0.280000 12.0110 0 + 833 PROA 52 ASP HB1 HA2 0.900000E-01 1.00800 0 + 834 PROA 52 ASP HB2 HA2 0.900000E-01 1.00800 0 + 835 PROA 52 ASP CG CC 0.620000 12.0110 0 + 836 PROA 52 ASP OD1 OC -0.760000 15.9994 0 + 837 PROA 52 ASP OD2 OC -0.760000 15.9994 0 + 838 PROA 52 ASP C C 0.510000 12.0110 0 + 839 PROA 52 ASP O O -0.510000 15.9994 0 + 840 PROA 53 GLY N NH1 -0.470000 14.0070 0 + 841 PROA 53 GLY HN H 0.310000 1.00800 0 + 842 PROA 53 GLY CA CT2 -0.200000E-01 12.0110 0 + 843 PROA 53 GLY HA1 HB2 0.900000E-01 1.00800 0 + 844 PROA 53 GLY HA2 HB2 0.900000E-01 1.00800 0 + 845 PROA 53 GLY C C 0.510000 12.0110 0 + 846 PROA 53 GLY O O -0.510000 15.9994 0 + 847 PROA 54 ARG N NH1 -0.470000 14.0070 0 + 848 PROA 54 ARG HN H 0.310000 1.00800 0 + 849 PROA 54 ARG CA CT1 0.700000E-01 12.0110 0 + 850 PROA 54 ARG HA HB1 0.900000E-01 1.00800 0 + 851 PROA 54 ARG CB CT2 -0.180000 12.0110 0 + 852 PROA 54 ARG HB1 HA2 0.900000E-01 1.00800 0 + 853 PROA 54 ARG HB2 HA2 0.900000E-01 1.00800 0 + 854 PROA 54 ARG CG CT2 -0.180000 12.0110 0 + 855 PROA 54 ARG HG1 HA2 0.900000E-01 1.00800 0 + 856 PROA 54 ARG HG2 HA2 0.900000E-01 1.00800 0 + 857 PROA 54 ARG CD CT2 0.200000 12.0110 0 + 858 PROA 54 ARG HD1 HA2 0.900000E-01 1.00800 0 + 859 PROA 54 ARG HD2 HA2 0.900000E-01 1.00800 0 + 860 PROA 54 ARG NE NC2 -0.700000 14.0070 0 + 861 PROA 54 ARG HE HC 0.440000 1.00800 0 + 862 PROA 54 ARG CZ C 0.640000 12.0110 0 + 863 PROA 54 ARG NH1 NC2 -0.800000 14.0070 0 + 864 PROA 54 ARG HH11 HC 0.460000 1.00800 0 + 865 PROA 54 ARG HH12 HC 0.460000 1.00800 0 + 866 PROA 54 ARG NH2 NC2 -0.800000 14.0070 0 + 867 PROA 54 ARG HH21 HC 0.460000 1.00800 0 + 868 PROA 54 ARG HH22 HC 0.460000 1.00800 0 + 869 PROA 54 ARG C C 0.510000 12.0110 0 + 870 PROA 54 ARG O O -0.510000 15.9994 0 + 871 PROA 55 THR N NH1 -0.470000 14.0070 0 + 872 PROA 55 THR HN H 0.310000 1.00800 0 + 873 PROA 55 THR CA CT1 0.700000E-01 12.0110 0 + 874 PROA 55 THR HA HB1 0.900000E-01 1.00800 0 + 875 PROA 55 THR CB CT1 0.140000 12.0110 0 + 876 PROA 55 THR HB HA1 0.900000E-01 1.00800 0 + 877 PROA 55 THR OG1 OH1 -0.660000 15.9994 0 + 878 PROA 55 THR HG1 H 0.430000 1.00800 0 + 879 PROA 55 THR CG2 CT3 -0.270000 12.0110 0 + 880 PROA 55 THR HG21 HA3 0.900000E-01 1.00800 0 + 881 PROA 55 THR HG22 HA3 0.900000E-01 1.00800 0 + 882 PROA 55 THR HG23 HA3 0.900000E-01 1.00800 0 + 883 PROA 55 THR C C 0.510000 12.0110 0 + 884 PROA 55 THR O O -0.510000 15.9994 0 + 885 PROA 56 LEU N NH1 -0.470000 14.0070 0 + 886 PROA 56 LEU HN H 0.310000 1.00800 0 + 887 PROA 56 LEU CA CT1 0.700000E-01 12.0110 0 + 888 PROA 56 LEU HA HB1 0.900000E-01 1.00800 0 + 889 PROA 56 LEU CB CT2 -0.180000 12.0110 0 + 890 PROA 56 LEU HB1 HA2 0.900000E-01 1.00800 0 + 891 PROA 56 LEU HB2 HA2 0.900000E-01 1.00800 0 + 892 PROA 56 LEU CG CT1 -0.900000E-01 12.0110 0 + 893 PROA 56 LEU HG HA1 0.900000E-01 1.00800 0 + 894 PROA 56 LEU CD1 CT3 -0.270000 12.0110 0 + 895 PROA 56 LEU HD11 HA3 0.900000E-01 1.00800 0 + 896 PROA 56 LEU HD12 HA3 0.900000E-01 1.00800 0 + 897 PROA 56 LEU HD13 HA3 0.900000E-01 1.00800 0 + 898 PROA 56 LEU CD2 CT3 -0.270000 12.0110 0 + 899 PROA 56 LEU HD21 HA3 0.900000E-01 1.00800 0 + 900 PROA 56 LEU HD22 HA3 0.900000E-01 1.00800 0 + 901 PROA 56 LEU HD23 HA3 0.900000E-01 1.00800 0 + 902 PROA 56 LEU C C 0.510000 12.0110 0 + 903 PROA 56 LEU O O -0.510000 15.9994 0 + 904 PROA 57 SER N NH1 -0.470000 14.0070 0 + 905 PROA 57 SER HN H 0.310000 1.00800 0 + 906 PROA 57 SER CA CT1 0.700000E-01 12.0110 0 + 907 PROA 57 SER HA HB1 0.900000E-01 1.00800 0 + 908 PROA 57 SER CB CT2 0.500000E-01 12.0110 0 + 909 PROA 57 SER HB1 HA2 0.900000E-01 1.00800 0 + 910 PROA 57 SER HB2 HA2 0.900000E-01 1.00800 0 + 911 PROA 57 SER OG OH1 -0.660000 15.9994 0 + 912 PROA 57 SER HG1 H 0.430000 1.00800 0 + 913 PROA 57 SER C C 0.510000 12.0110 0 + 914 PROA 57 SER O O -0.510000 15.9994 0 + 915 PROA 58 ASP N NH1 -0.470000 14.0070 0 + 916 PROA 58 ASP HN H 0.310000 1.00800 0 + 917 PROA 58 ASP CA CT1 0.700000E-01 12.0110 0 + 918 PROA 58 ASP HA HB1 0.900000E-01 1.00800 0 + 919 PROA 58 ASP CB CT2A -0.280000 12.0110 0 + 920 PROA 58 ASP HB1 HA2 0.900000E-01 1.00800 0 + 921 PROA 58 ASP HB2 HA2 0.900000E-01 1.00800 0 + 922 PROA 58 ASP CG CC 0.620000 12.0110 0 + 923 PROA 58 ASP OD1 OC -0.760000 15.9994 0 + 924 PROA 58 ASP OD2 OC -0.760000 15.9994 0 + 925 PROA 58 ASP C C 0.510000 12.0110 0 + 926 PROA 58 ASP O O -0.510000 15.9994 0 + 927 PROA 59 TYR N NH1 -0.470000 14.0070 0 + 928 PROA 59 TYR HN H 0.310000 1.00800 0 + 929 PROA 59 TYR CA CT1 0.700000E-01 12.0110 0 + 930 PROA 59 TYR HA HB1 0.900000E-01 1.00800 0 + 931 PROA 59 TYR CB CT2 -0.180000 12.0110 0 + 932 PROA 59 TYR HB1 HA2 0.900000E-01 1.00800 0 + 933 PROA 59 TYR HB2 HA2 0.900000E-01 1.00800 0 + 934 PROA 59 TYR CG CA 0.00000 12.0110 0 + 935 PROA 59 TYR CD1 CA -0.115000 12.0110 0 + 936 PROA 59 TYR HD1 HP 0.115000 1.00800 0 + 937 PROA 59 TYR CE1 CA -0.115000 12.0110 0 + 938 PROA 59 TYR HE1 HP 0.115000 1.00800 0 + 939 PROA 59 TYR CZ CA 0.110000 12.0110 0 + 940 PROA 59 TYR OH OH1 -0.540000 15.9994 0 + 941 PROA 59 TYR HH H 0.430000 1.00800 0 + 942 PROA 59 TYR CD2 CA -0.115000 12.0110 0 + 943 PROA 59 TYR HD2 HP 0.115000 1.00800 0 + 944 PROA 59 TYR CE2 CA -0.115000 12.0110 0 + 945 PROA 59 TYR HE2 HP 0.115000 1.00800 0 + 946 PROA 59 TYR C C 0.510000 12.0110 0 + 947 PROA 59 TYR O O -0.510000 15.9994 0 + 948 PROA 60 ASN N NH1 -0.470000 14.0070 0 + 949 PROA 60 ASN HN H 0.310000 1.00800 0 + 950 PROA 60 ASN CA CT1 0.700000E-01 12.0110 0 + 951 PROA 60 ASN HA HB1 0.900000E-01 1.00800 0 + 952 PROA 60 ASN CB CT2 -0.180000 12.0110 0 + 953 PROA 60 ASN HB1 HA2 0.900000E-01 1.00800 0 + 954 PROA 60 ASN HB2 HA2 0.900000E-01 1.00800 0 + 955 PROA 60 ASN CG CC 0.550000 12.0110 0 + 956 PROA 60 ASN OD1 O -0.550000 15.9994 0 + 957 PROA 60 ASN ND2 NH2 -0.620000 14.0070 0 + 958 PROA 60 ASN HD21 H 0.320000 1.00800 0 + 959 PROA 60 ASN HD22 H 0.300000 1.00800 0 + 960 PROA 60 ASN C C 0.510000 12.0110 0 + 961 PROA 60 ASN O O -0.510000 15.9994 0 + 962 PROA 61 ILE N NH1 -0.470000 14.0070 0 + 963 PROA 61 ILE HN H 0.310000 1.00800 0 + 964 PROA 61 ILE CA CT1 0.700000E-01 12.0110 0 + 965 PROA 61 ILE HA HB1 0.900000E-01 1.00800 0 + 966 PROA 61 ILE CB CT1 -0.900000E-01 12.0110 0 + 967 PROA 61 ILE HB HA1 0.900000E-01 1.00800 0 + 968 PROA 61 ILE CG2 CT3 -0.270000 12.0110 0 + 969 PROA 61 ILE HG21 HA3 0.900000E-01 1.00800 0 + 970 PROA 61 ILE HG22 HA3 0.900000E-01 1.00800 0 + 971 PROA 61 ILE HG23 HA3 0.900000E-01 1.00800 0 + 972 PROA 61 ILE CG1 CT2 -0.180000 12.0110 0 + 973 PROA 61 ILE HG11 HA2 0.900000E-01 1.00800 0 + 974 PROA 61 ILE HG12 HA2 0.900000E-01 1.00800 0 + 975 PROA 61 ILE CD CT3 -0.270000 12.0110 0 + 976 PROA 61 ILE HD1 HA3 0.900000E-01 1.00800 0 + 977 PROA 61 ILE HD2 HA3 0.900000E-01 1.00800 0 + 978 PROA 61 ILE HD3 HA3 0.900000E-01 1.00800 0 + 979 PROA 61 ILE C C 0.510000 12.0110 0 + 980 PROA 61 ILE O O -0.510000 15.9994 0 + 981 PROA 62 GLN N NH1 -0.470000 14.0070 0 + 982 PROA 62 GLN HN H 0.310000 1.00800 0 + 983 PROA 62 GLN CA CT1 0.700000E-01 12.0110 0 + 984 PROA 62 GLN HA HB1 0.900000E-01 1.00800 0 + 985 PROA 62 GLN CB CT2 -0.180000 12.0110 0 + 986 PROA 62 GLN HB1 HA2 0.900000E-01 1.00800 0 + 987 PROA 62 GLN HB2 HA2 0.900000E-01 1.00800 0 + 988 PROA 62 GLN CG CT2 -0.180000 12.0110 0 + 989 PROA 62 GLN HG1 HA2 0.900000E-01 1.00800 0 + 990 PROA 62 GLN HG2 HA2 0.900000E-01 1.00800 0 + 991 PROA 62 GLN CD CC 0.550000 12.0110 0 + 992 PROA 62 GLN OE1 O -0.550000 15.9994 0 + 993 PROA 62 GLN NE2 NH2 -0.620000 14.0070 0 + 994 PROA 62 GLN HE21 H 0.320000 1.00800 0 + 995 PROA 62 GLN HE22 H 0.300000 1.00800 0 + 996 PROA 62 GLN C C 0.510000 12.0110 0 + 997 PROA 62 GLN O O -0.510000 15.9994 0 + 998 PROA 63 LYS N NH1 -0.470000 14.0070 0 + 999 PROA 63 LYS HN H 0.310000 1.00800 0 + 1000 PROA 63 LYS CA CT1 0.700000E-01 12.0110 0 + 1001 PROA 63 LYS HA HB1 0.900000E-01 1.00800 0 + 1002 PROA 63 LYS CB CT2 -0.180000 12.0110 0 + 1003 PROA 63 LYS HB1 HA2 0.900000E-01 1.00800 0 + 1004 PROA 63 LYS HB2 HA2 0.900000E-01 1.00800 0 + 1005 PROA 63 LYS CG CT2 -0.180000 12.0110 0 + 1006 PROA 63 LYS HG1 HA2 0.900000E-01 1.00800 0 + 1007 PROA 63 LYS HG2 HA2 0.900000E-01 1.00800 0 + 1008 PROA 63 LYS CD CT2 -0.180000 12.0110 0 + 1009 PROA 63 LYS HD1 HA2 0.900000E-01 1.00800 0 + 1010 PROA 63 LYS HD2 HA2 0.900000E-01 1.00800 0 + 1011 PROA 63 LYS CE CT2 0.210000 12.0110 0 + 1012 PROA 63 LYS HE1 HA2 0.500000E-01 1.00800 0 + 1013 PROA 63 LYS HE2 HA2 0.500000E-01 1.00800 0 + 1014 PROA 63 LYS NZ NH3 -0.300000 14.0070 0 + 1015 PROA 63 LYS HZ1 HC 0.330000 1.00800 0 + 1016 PROA 63 LYS HZ2 HC 0.330000 1.00800 0 + 1017 PROA 63 LYS HZ3 HC 0.330000 1.00800 0 + 1018 PROA 63 LYS C C 0.510000 12.0110 0 + 1019 PROA 63 LYS O O -0.510000 15.9994 0 + 1020 PROA 64 GLU N NH1 -0.470000 14.0070 0 + 1021 PROA 64 GLU HN H 0.310000 1.00800 0 + 1022 PROA 64 GLU CA CT1 0.700000E-01 12.0110 0 + 1023 PROA 64 GLU HA HB1 0.900000E-01 1.00800 0 + 1024 PROA 64 GLU CB CT2A -0.180000 12.0110 0 + 1025 PROA 64 GLU HB1 HA2 0.900000E-01 1.00800 0 + 1026 PROA 64 GLU HB2 HA2 0.900000E-01 1.00800 0 + 1027 PROA 64 GLU CG CT2 -0.280000 12.0110 0 + 1028 PROA 64 GLU HG1 HA2 0.900000E-01 1.00800 0 + 1029 PROA 64 GLU HG2 HA2 0.900000E-01 1.00800 0 + 1030 PROA 64 GLU CD CC 0.620000 12.0110 0 + 1031 PROA 64 GLU OE1 OC -0.760000 15.9994 0 + 1032 PROA 64 GLU OE2 OC -0.760000 15.9994 0 + 1033 PROA 64 GLU C C 0.510000 12.0110 0 + 1034 PROA 64 GLU O O -0.510000 15.9994 0 + 1035 PROA 65 SER N NH1 -0.470000 14.0070 0 + 1036 PROA 65 SER HN H 0.310000 1.00800 0 + 1037 PROA 65 SER CA CT1 0.700000E-01 12.0110 0 + 1038 PROA 65 SER HA HB1 0.900000E-01 1.00800 0 + 1039 PROA 65 SER CB CT2 0.500000E-01 12.0110 0 + 1040 PROA 65 SER HB1 HA2 0.900000E-01 1.00800 0 + 1041 PROA 65 SER HB2 HA2 0.900000E-01 1.00800 0 + 1042 PROA 65 SER OG OH1 -0.660000 15.9994 0 + 1043 PROA 65 SER HG1 H 0.430000 1.00800 0 + 1044 PROA 65 SER C C 0.510000 12.0110 0 + 1045 PROA 65 SER O O -0.510000 15.9994 0 + 1046 PROA 66 THR N NH1 -0.470000 14.0070 0 + 1047 PROA 66 THR HN H 0.310000 1.00800 0 + 1048 PROA 66 THR CA CT1 0.700000E-01 12.0110 0 + 1049 PROA 66 THR HA HB1 0.900000E-01 1.00800 0 + 1050 PROA 66 THR CB CT1 0.140000 12.0110 0 + 1051 PROA 66 THR HB HA1 0.900000E-01 1.00800 0 + 1052 PROA 66 THR OG1 OH1 -0.660000 15.9994 0 + 1053 PROA 66 THR HG1 H 0.430000 1.00800 0 + 1054 PROA 66 THR CG2 CT3 -0.270000 12.0110 0 + 1055 PROA 66 THR HG21 HA3 0.900000E-01 1.00800 0 + 1056 PROA 66 THR HG22 HA3 0.900000E-01 1.00800 0 + 1057 PROA 66 THR HG23 HA3 0.900000E-01 1.00800 0 + 1058 PROA 66 THR C C 0.510000 12.0110 0 + 1059 PROA 66 THR O O -0.510000 15.9994 0 + 1060 PROA 67 LEU N NH1 -0.470000 14.0070 0 + 1061 PROA 67 LEU HN H 0.310000 1.00800 0 + 1062 PROA 67 LEU CA CT1 0.700000E-01 12.0110 0 + 1063 PROA 67 LEU HA HB1 0.900000E-01 1.00800 0 + 1064 PROA 67 LEU CB CT2 -0.180000 12.0110 0 + 1065 PROA 67 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1066 PROA 67 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1067 PROA 67 LEU CG CT1 -0.900000E-01 12.0110 0 + 1068 PROA 67 LEU HG HA1 0.900000E-01 1.00800 0 + 1069 PROA 67 LEU CD1 CT3 -0.270000 12.0110 0 + 1070 PROA 67 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1071 PROA 67 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1072 PROA 67 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1073 PROA 67 LEU CD2 CT3 -0.270000 12.0110 0 + 1074 PROA 67 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1075 PROA 67 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1076 PROA 67 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1077 PROA 67 LEU C C 0.510000 12.0110 0 + 1078 PROA 67 LEU O O -0.510000 15.9994 0 + 1079 PROA 68 HSD N NH1 -0.470000 14.0070 0 + 1080 PROA 68 HSD HN H 0.310000 1.00800 0 + 1081 PROA 68 HSD CA CT1 0.700000E-01 12.0110 0 + 1082 PROA 68 HSD HA HB1 0.900000E-01 1.00800 0 + 1083 PROA 68 HSD CB CT2 -0.900000E-01 12.0110 0 + 1084 PROA 68 HSD HB1 HA2 0.900000E-01 1.00800 0 + 1085 PROA 68 HSD HB2 HA2 0.900000E-01 1.00800 0 + 1086 PROA 68 HSD ND1 NR1 -0.360000 14.0070 0 + 1087 PROA 68 HSD HD1 H 0.320000 1.00800 0 + 1088 PROA 68 HSD CG CPH1 -0.500000E-01 12.0110 0 + 1089 PROA 68 HSD CE1 CPH2 0.250000 12.0110 0 + 1090 PROA 68 HSD HE1 HR1 0.130000 1.00800 0 + 1091 PROA 68 HSD NE2 NR2 -0.700000 14.0070 0 + 1092 PROA 68 HSD CD2 CPH1 0.220000 12.0110 0 + 1093 PROA 68 HSD HD2 HR3 0.100000 1.00800 0 + 1094 PROA 68 HSD C C 0.510000 12.0110 0 + 1095 PROA 68 HSD O O -0.510000 15.9994 0 + 1096 PROA 69 LEU N NH1 -0.470000 14.0070 0 + 1097 PROA 69 LEU HN H 0.310000 1.00800 0 + 1098 PROA 69 LEU CA CT1 0.700000E-01 12.0110 0 + 1099 PROA 69 LEU HA HB1 0.900000E-01 1.00800 0 + 1100 PROA 69 LEU CB CT2 -0.180000 12.0110 0 + 1101 PROA 69 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1102 PROA 69 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1103 PROA 69 LEU CG CT1 -0.900000E-01 12.0110 0 + 1104 PROA 69 LEU HG HA1 0.900000E-01 1.00800 0 + 1105 PROA 69 LEU CD1 CT3 -0.270000 12.0110 0 + 1106 PROA 69 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1107 PROA 69 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1108 PROA 69 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1109 PROA 69 LEU CD2 CT3 -0.270000 12.0110 0 + 1110 PROA 69 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1111 PROA 69 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1112 PROA 69 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1113 PROA 69 LEU C C 0.510000 12.0110 0 + 1114 PROA 69 LEU O O -0.510000 15.9994 0 + 1115 PROA 70 VAL N NH1 -0.470000 14.0070 0 + 1116 PROA 70 VAL HN H 0.310000 1.00800 0 + 1117 PROA 70 VAL CA CT1 0.700000E-01 12.0110 0 + 1118 PROA 70 VAL HA HB1 0.900000E-01 1.00800 0 + 1119 PROA 70 VAL CB CT1 -0.900000E-01 12.0110 0 + 1120 PROA 70 VAL HB HA1 0.900000E-01 1.00800 0 + 1121 PROA 70 VAL CG1 CT3 -0.270000 12.0110 0 + 1122 PROA 70 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1123 PROA 70 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1124 PROA 70 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1125 PROA 70 VAL CG2 CT3 -0.270000 12.0110 0 + 1126 PROA 70 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1127 PROA 70 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1128 PROA 70 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1129 PROA 70 VAL C C 0.510000 12.0110 0 + 1130 PROA 70 VAL O O -0.510000 15.9994 0 + 1131 PROA 71 LEU N NH1 -0.470000 14.0070 0 + 1132 PROA 71 LEU HN H 0.310000 1.00800 0 + 1133 PROA 71 LEU CA CT1 0.700000E-01 12.0110 0 + 1134 PROA 71 LEU HA HB1 0.900000E-01 1.00800 0 + 1135 PROA 71 LEU CB CT2 -0.180000 12.0110 0 + 1136 PROA 71 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1137 PROA 71 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1138 PROA 71 LEU CG CT1 -0.900000E-01 12.0110 0 + 1139 PROA 71 LEU HG HA1 0.900000E-01 1.00800 0 + 1140 PROA 71 LEU CD1 CT3 -0.270000 12.0110 0 + 1141 PROA 71 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1142 PROA 71 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1143 PROA 71 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1144 PROA 71 LEU CD2 CT3 -0.270000 12.0110 0 + 1145 PROA 71 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1146 PROA 71 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1147 PROA 71 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1148 PROA 71 LEU C C 0.510000 12.0110 0 + 1149 PROA 71 LEU O O -0.510000 15.9994 0 + 1150 PROA 72 ARG N NH1 -0.470000 14.0070 0 + 1151 PROA 72 ARG HN H 0.310000 1.00800 0 + 1152 PROA 72 ARG CA CT1 0.700000E-01 12.0110 0 + 1153 PROA 72 ARG HA HB1 0.900000E-01 1.00800 0 + 1154 PROA 72 ARG CB CT2 -0.180000 12.0110 0 + 1155 PROA 72 ARG HB1 HA2 0.900000E-01 1.00800 0 + 1156 PROA 72 ARG HB2 HA2 0.900000E-01 1.00800 0 + 1157 PROA 72 ARG CG CT2 -0.180000 12.0110 0 + 1158 PROA 72 ARG HG1 HA2 0.900000E-01 1.00800 0 + 1159 PROA 72 ARG HG2 HA2 0.900000E-01 1.00800 0 + 1160 PROA 72 ARG CD CT2 0.200000 12.0110 0 + 1161 PROA 72 ARG HD1 HA2 0.900000E-01 1.00800 0 + 1162 PROA 72 ARG HD2 HA2 0.900000E-01 1.00800 0 + 1163 PROA 72 ARG NE NC2 -0.700000 14.0070 0 + 1164 PROA 72 ARG HE HC 0.440000 1.00800 0 + 1165 PROA 72 ARG CZ C 0.640000 12.0110 0 + 1166 PROA 72 ARG NH1 NC2 -0.800000 14.0070 0 + 1167 PROA 72 ARG HH11 HC 0.460000 1.00800 0 + 1168 PROA 72 ARG HH12 HC 0.460000 1.00800 0 + 1169 PROA 72 ARG NH2 NC2 -0.800000 14.0070 0 + 1170 PROA 72 ARG HH21 HC 0.460000 1.00800 0 + 1171 PROA 72 ARG HH22 HC 0.460000 1.00800 0 + 1172 PROA 72 ARG C C 0.510000 12.0110 0 + 1173 PROA 72 ARG O O -0.510000 15.9994 0 + 1174 PROA 73 LEU N NH1 -0.470000 14.0070 0 + 1175 PROA 73 LEU HN H 0.310000 1.00800 0 + 1176 PROA 73 LEU CA CT1 0.700000E-01 12.0110 0 + 1177 PROA 73 LEU HA HB1 0.900000E-01 1.00800 0 + 1178 PROA 73 LEU CB CT2 -0.180000 12.0110 0 + 1179 PROA 73 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1180 PROA 73 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1181 PROA 73 LEU CG CT1 -0.900000E-01 12.0110 0 + 1182 PROA 73 LEU HG HA1 0.900000E-01 1.00800 0 + 1183 PROA 73 LEU CD1 CT3 -0.270000 12.0110 0 + 1184 PROA 73 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1185 PROA 73 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1186 PROA 73 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1187 PROA 73 LEU CD2 CT3 -0.270000 12.0110 0 + 1188 PROA 73 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1189 PROA 73 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1190 PROA 73 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1191 PROA 73 LEU C C 0.510000 12.0110 0 + 1192 PROA 73 LEU O O -0.510000 15.9994 0 + 1193 PROA 74 ARG N NH1 -0.470000 14.0070 0 + 1194 PROA 74 ARG HN H 0.310000 1.00800 0 + 1195 PROA 74 ARG CA CT1 0.700000E-01 12.0110 0 + 1196 PROA 74 ARG HA HB1 0.900000E-01 1.00800 0 + 1197 PROA 74 ARG CB CT2 -0.180000 12.0110 0 + 1198 PROA 74 ARG HB1 HA2 0.900000E-01 1.00800 0 + 1199 PROA 74 ARG HB2 HA2 0.900000E-01 1.00800 0 + 1200 PROA 74 ARG CG CT2 -0.180000 12.0110 0 + 1201 PROA 74 ARG HG1 HA2 0.900000E-01 1.00800 0 + 1202 PROA 74 ARG HG2 HA2 0.900000E-01 1.00800 0 + 1203 PROA 74 ARG CD CT2 0.200000 12.0110 0 + 1204 PROA 74 ARG HD1 HA2 0.900000E-01 1.00800 0 + 1205 PROA 74 ARG HD2 HA2 0.900000E-01 1.00800 0 + 1206 PROA 74 ARG NE NC2 -0.700000 14.0070 0 + 1207 PROA 74 ARG HE HC 0.440000 1.00800 0 + 1208 PROA 74 ARG CZ C 0.640000 12.0110 0 + 1209 PROA 74 ARG NH1 NC2 -0.800000 14.0070 0 + 1210 PROA 74 ARG HH11 HC 0.460000 1.00800 0 + 1211 PROA 74 ARG HH12 HC 0.460000 1.00800 0 + 1212 PROA 74 ARG NH2 NC2 -0.800000 14.0070 0 + 1213 PROA 74 ARG HH21 HC 0.460000 1.00800 0 + 1214 PROA 74 ARG HH22 HC 0.460000 1.00800 0 + 1215 PROA 74 ARG C C 0.510000 12.0110 0 + 1216 PROA 74 ARG O O -0.510000 15.9994 0 + 1217 PROA 75 GLY N NH1 -0.470000 14.0070 0 + 1218 PROA 75 GLY HN H 0.310000 1.00800 0 + 1219 PROA 75 GLY CA CT2 -0.200000E-01 12.0110 0 + 1220 PROA 75 GLY HA1 HB2 0.900000E-01 1.00800 0 + 1221 PROA 75 GLY HA2 HB2 0.900000E-01 1.00800 0 + 1222 PROA 75 GLY C C 0.510000 12.0110 0 + 1223 PROA 75 GLY O O -0.510000 15.9994 0 + 1224 PROA 76 GLY N NH1 -0.470000 14.0070 0 + 1225 PROA 76 GLY HN H 0.310000 1.00800 0 + 1226 PROA 76 GLY CA CT2 -0.200000E-01 12.0110 0 + 1227 PROA 76 GLY HA1 HB2 0.900000E-01 1.00800 0 + 1228 PROA 76 GLY HA2 HB2 0.900000E-01 1.00800 0 + 1229 PROA 76 GLY C CC 0.340000 12.0110 0 + 1230 PROA 76 GLY OT1 OC -0.670000 15.9994 0 + 1231 PROA 76 GLY OT2 OC -0.670000 15.9994 0 + + 1237 !NBOND: bonds + 2 1 3 1 4 1 7 5 + 10 7 13 10 14 13 1 5 + 18 5 18 20 5 6 7 8 + 7 9 10 11 10 12 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1215 1217 1219 1222 1217 1219 1222 1224 diff --git a/test/unittests/CMakeLists.txt b/test/unittests/CMakeLists.txt index f80aa64..64a9cac 100644 --- a/test/unittests/CMakeLists.txt +++ b/test/unittests/CMakeLists.txt @@ -18,6 +18,8 @@ set(SOURCES_UNITTESTS_TESTS unittest-charmmCrd.cpp unittest-atomSelection.cpp + unittest-cmap.cpp + # Subscriber tests unittest-subscriber.cpp unittest-dcdSubscriber.cpp diff --git a/test/unittests/unittest-cmap.cpp b/test/unittests/unittest-cmap.cpp new file mode 100644 index 0000000..d161edd --- /dev/null +++ b/test/unittests/unittest-cmap.cpp @@ -0,0 +1,494 @@ +// BEGINLICENSE +// +// This file is part of apoCHARMM, which is distributed under the BSD 3-clause +// license, as described in the LICENSE file in the top level directory of this +// project. +// +// Author: Julian Melendez Delgado +// +// ENDLICENSE + +#include "CharmmContext.h" +#include "CharmmCrd.h" +#include "CharmmPSF.h" +#include "CharmmParameters.h" +#include "CudaBondedForce.h" +#include "CudaEnergyVirial.h" +#include "Force.h" +#include "ForceManager.h" +#include "apo_test_helpers.h" +#include "catch.hpp" +#include "cuda_utils.h" + +#include +#include +#include +#include +#include + +// 1ubq has 5/6 cmaps of c36m its only missing Gly before Pro +// it has Ala, Gly, Pro, Ala before Pro and Pro-Pro +TEST_CASE("CMAP energy and gradients match OpenMM for 1UBQ") { + auto parameters = std::make_shared( + apo_test::GetTopparDir() / "par_all36m_prot.prm"); + + auto psf = std::make_shared( + apo_test::GetDataDir() / "1ubq.psf"); + + auto coordinates = std::make_shared( + apo_test::GetDataDir() / "1ubq.crd"); + + REQUIRE(psf->getNumCrossTerms() == 74); + + auto context = std::make_shared(psf, parameters); + context->setBoxDimensions({50.0, 50.0, 50.0}); + context->setCoordinates(coordinates); + + context->calculateForces(false, true, false); + + const auto forceManager = context->getForceManager(); + REQUIRE(forceManager != nullptr); + + const std::map energyComponents = + forceManager->getEnergyComponents(); + + REQUIRE(energyComponents.count("cmap") == 1); + + // OpenMM Reference platform using 1ubq.psf, 1ubq.crd, and + // par_all36m_prot.prm without minimization. + constexpr double expectedCmapEnergy = -40.314402494622; + + CHECK(energyComponents.at("cmap") == + Approx(expectedCmapEnergy).margin(1.0e-5)); + + SECTION("Bonded forces sum to zero") { + const auto bondedForces = forceManager->getBondedForcevalues(); + REQUIRE(bondedForces != nullptr); + + const std::size_t numAtoms = static_cast(psf->getNumAtoms()); + std::vector forceX(numAtoms); + std::vector forceY(numAtoms); + std::vector forceZ(numAtoms); + bondedForces->getXYZ(forceX.data(), forceY.data(), forceZ.data()); + + long long int netForceX = 0; + long long int netForceY = 0; + long long int netForceZ = 0; + + for (std::size_t atom = 0; atom < numAtoms; ++atom) { + netForceX += forceX[atom]; + netForceY += forceY[atom]; + netForceZ += forceZ[atom]; + } + + CHECK(netForceX == 0); + CHECK(netForceY == 0); + CHECK(netForceZ == 0); + } + + SECTION("Bonded gradient matches a Cartesian finite difference") { + const auto bondedForces = forceManager->getBondedForcevalues(); + REQUIRE(bondedForces != nullptr); + + const std::size_t numAtoms = static_cast(psf->getNumAtoms()); + std::vector forceX(numAtoms); + std::vector forceY(numAtoms); + std::vector forceZ(numAtoms); + bondedForces->getXYZ(forceX.data(), forceY.data(), forceZ.data()); + + const std::vector &crossTerms = psf->getCrossTerms(); + REQUIRE(crossTerms.empty() == false); + const int atom = crossTerms.front().iatom1; + + const std::vector originalCoordinates = + coordinates->getCoordinatesDP(); + REQUIRE(atom >= 0); + REQUIRE(static_cast(atom) < originalCoordinates.size()); + + const auto bondedEnergy = [](const std::map &energy) { + return energy.at("bond") + energy.at("ureyb") + energy.at("angle") + + energy.at("dihe") + energy.at("imdihe") + energy.at("cmap"); + }; + + constexpr double displacement = 1.0e-3; + + std::vector displacedCoordinates = originalCoordinates; + displacedCoordinates[atom].x += displacement; + context->setCoordinates(displacedCoordinates); + context->calculateForces(false, true, false); + const double energyPlus = bondedEnergy(forceManager->getEnergyComponents()); + + displacedCoordinates = originalCoordinates; + displacedCoordinates[atom].x -= displacement; + context->setCoordinates(displacedCoordinates); + context->calculateForces(false, true, false); + const double energyMinus = + bondedEnergy(forceManager->getEnergyComponents()); + + const double numericalGradient = + (energyPlus - energyMinus) / (2.0 * displacement); + constexpr double inverseForceScale = 1.0 / static_cast(1LL << 40); + const double analyticalGradient = + static_cast(forceX[atom]) * inverseForceScale; + + CHECK(analyticalGradient == Approx(numericalGradient).margin(5.0e-3)); + } + + SECTION("CMAP gradients match OpenMM reference forces") { + struct ForceReference { + int atom; + double x; + double y; + double z; + }; + + // OpenMM Reference platform CMAP physical forces (-dE/dr), in + // kcal/mol/A, for every atom with a nonzero CMAP contribution. + const ForceReference openmmForces[] = { + {17, -2.651172559437, -0.393876366949, 1.326840767917}, + {19, 3.595409708583, 0.774928720518, -2.240989104374}, + {21, -2.642885008965, 0.885054471002, -0.034362253435}, + {34, 2.610664080130, -5.749670833753, 2.700995480862}, + {36, -2.455930868056, 6.711269572591, -3.387457404737}, + {38, -0.414271102374, -1.102528931522, -0.065865454590}, + {53, 2.315434845817, -1.031103103507, 1.861341118368}, + {55, 0.620638594527, -0.785162063014, 0.764451356420}, + {57, 0.886091837387, -0.104770450586, -1.667663445499}, + {73, -1.351668222232, -0.304474016231, 0.668515877899}, + {75, -0.635589407616, 2.092313938951, 0.110490474789}, + {77, -1.545421335456, -0.999377635805, 0.541692150480}, + {89, 1.085875780866, 0.053579520743, -0.901011755821}, + {91, 0.621459821166, -0.124100763667, 0.637210306363}, + {93, 0.553150092996, 0.196261523175, -0.570664399896}, + {111, -2.809623900870, 2.684976538758, 0.238675900844}, + {113, 1.546314188403, -7.387465945392, 1.767472427774}, + {115, 1.538799437923, 6.715556331650, -3.390471640137}, + {125, 0.701417215154, -0.168968664059, 1.492236333756}, + {127, -2.247241179620, -1.646357244767, -0.799582462556}, + {129, 0.839727766837, -0.185331524220, 1.620464632903}, + {144, -0.154816491954, 0.030786928263, -0.615995745292}, + {146, -0.895721446615, 0.086781581718, -0.773203522641}, + {148, 0.466590545646, -0.362253573176, 0.784654621252}, + {158, -0.154486478267, 1.795939797649, 0.530607770594}, + {160, 1.780198286736, -0.975577582687, -0.846779683131}, + {162, -1.648014502490, -1.502851862785, 0.677681168302}, + {165, 0.582603836023, 1.799863892378, -1.146280198730}, + {167, 0.272033595893, -1.043218012941, 0.977426138921}, + {169, -0.096074545403, -0.098375604062, -0.244695784396}, + {187, -2.747259033290, 1.813907192418, -0.139846231051}, + {189, 3.353802752805, -2.436869374150, 0.257708254167}, + {191, 0.046602208891, -0.179714539595, 0.989006333126}, + {201, -0.947156299896, 0.939025992565, -0.994819065683}, + {203, -0.524165266806, 1.010908452935, -1.408551531315}, + {205, 0.054326217926, -0.283994896889, 1.025845731862}, + {220, 1.349280168841, -2.119973199941, 0.593889768626}, + {222, -1.046421981583, 1.154937558408, 0.110721061579}, + {224, 0.197185119618, 0.277202646080, -0.183875087794}, + {234, -0.106221493254, 0.099034729247, 0.313562025835}, + {236, -0.083076899926, -0.288159212747, -0.922053340856}, + {238, 0.557118943829, 0.369866400923, -0.572676925122}, + {253, -0.435804839732, -0.215215308693, 0.892495779374}, + {255, 0.600192219949, -0.135953810413, -0.139528597439}, + {257, -0.869687807632, 0.032799436912, 0.111538114576}, + {268, -0.009351370268, 2.323241308758, 2.532022334551}, + {270, 2.711063844202, -4.444997394592, -4.833821483400}, + {272, -0.153038847732, 1.182696772755, 0.750303832039}, + {284, -4.309624776754, 1.755745833666, 2.989753599632}, + {286, 1.238718609958, -0.166997456094, -0.833085478530}, + {288, -0.188387611584, 0.580877525032, -0.393258344638}, + {299, 1.201413616120, -1.461960789318, -0.368142381714}, + {301, 1.352837508189, 2.728712156430, 2.002134333848}, + {305, -3.040239980222, -4.397469537967, -2.731346067704}, + {313, 3.955983380390, 4.797480343545, 1.897693228352}, + {315, -2.158080538078, -2.661595547704, -1.223185646532}, + {317, -0.595297822888, -0.116155964674, 0.632904787925}, + {324, -1.922003898913, 0.658012010310, 1.694392723457}, + {326, 3.162303913433, -0.668764723821, -3.257804909756}, + {328, -1.960301571780, 2.478200508210, 0.976985510467}, + {336, 2.297764291312, -0.460486273520, -0.729695839032}, + {338, -6.549091306119, -3.973370043449, 1.354192272701}, + {340, 8.312461154916, 2.044297831684, -1.060437549833}, + {350, 0.266913569132, -0.365130507080, 2.403818325651}, + {352, -3.411238803683, 0.207936726369, -1.538464470136}, + {354, 0.115965154426, -0.004108540794, -0.324514070234}, + {369, -0.193922436888, -0.582971289927, -0.687485347277}, + {371, 0.136792251722, -1.177130798969, 0.880500206241}, + {373, -0.971939613440, 2.734733571674, -0.301036223799}, + {384, 0.522490396144, -0.823888303303, 0.321029177642}, + {386, 0.611588542774, -1.816135139189, -0.376320736996}, + {388, -1.236233714746, 1.528078691283, 0.776070592057}, + {398, 0.988064496247, -0.174397471898, -0.491676082805}, + {400, -1.186931560712, -0.177464331875, -0.234035422093}, + {402, 1.370168035819, 0.002555844646, 1.046775227902}, + {414, -1.322167804102, 0.905706436407, -0.438153780212}, + {416, 1.469865172423, -1.820153705396, 1.190919542555}, + {418, -0.798869602467, 1.642522818523, -2.827409594880}, + {436, 0.521271842400, -0.437185412331, 1.871241663695}, + {438, 0.133240694824, -1.728443487335, -0.455556126165}, + {440, -1.011321239326, 2.258066741284, 0.059813138327}, + {446, 1.435316310355, 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7.829747431517, -5.074604604107}, + {553, -4.892004038316, -7.333873756745, 6.699394179125}, + {555, 3.338531671880, 3.946813447717, -4.387488439948}, + {557, -0.275103865196, -0.209006735922, 0.194231643175}, + {560, -0.482126372296, 0.765299316371, 0.036438201694}, + {562, -0.983194235034, -1.345001034723, -0.930309710692}, + {564, 2.195143245064, 0.902244942039, 2.362630912000}, + {579, -4.660528692030, 0.884050131044, 3.471417582570}, + {581, 5.714200022399, -2.803353489078, -14.279392056959}, + {585, -0.901891145074, 3.708444828676, 15.713294809043}, + {593, -0.758931445008, -1.837307446993, -7.396365584465}, + {595, -0.465758864396, 1.316465875159, 2.891655106676}, + {599, -0.836335134431, -1.180690132592, -2.159827215160}, + {607, 1.900550888942, 8.899933258509, -0.133753284187}, + {609, 1.216336539097, -10.761681774100, 1.175963505990}, + {611, -0.499433782240, 2.485297779266, -1.582837403041}, + {619, -0.466386934221, -1.004300405721, 1.581148380276}, + {621, -0.471228093646, 0.388231722460, 1.841367839714}, + {623, 0.742586113463, 0.116496591587, -4.719717716690}, + {636, -1.864794273880, -2.150708561621, 3.516920693722}, + {638, 0.954682947765, 3.052442213099, -1.877762374717}, + {640, -0.061817059641, -2.950121332378, -0.377114047333}, + {653, 0.350120657033, 2.022399021624, 2.136635034436}, + {655, -1.025848738715, 2.262383009429, -0.173262565005}, + {657, -0.232407355829, -3.966025246654, -0.561432314108}, + {677, 2.896454788164, 1.815711220041, -3.229719329329}, + {679, -2.429707491242, 0.732003177435, 3.187709449176}, + {681, 0.310729382806, -0.949171860429, -0.013055193227}, + {696, -0.230259616192, -0.591152351193, -0.782825785114}, + {698, 0.057729806027, -0.262340916800, 0.062808652072}, + {700, 0.272076436559, -0.046824429784, 0.304252781341}, + {715, -0.570248521503, 1.033332171752, 0.181232651825}, + {717, 0.277722952042, -0.197367292028, -0.107638253241}, + {719, 0.058890215383, -0.044478503984, 0.011557680992}, + {735, 0.041134434545, 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-0.320880555985, -3.134541478381}, + {905, 0.200374300421, 1.143445152356, 1.255290892971}, + {912, -1.227100873525, -4.036603664415, -0.778492340384}, + {914, 1.466173119959, 4.884276538210, 0.805612465917}, + {916, -2.176865261813, -1.523888523974, -0.924714156328}, + {924, 2.839605417163, 0.568880542315, 2.761037729282}, + {926, -0.381725979535, 1.160411166014, -4.089007182952}, + {928, -3.637298507063, -2.854937941016, 3.298494005635}, + {945, 0.532218175282, -0.016572923924, -0.074017755544}, + {947, 5.151060278990, 0.900166864022, -4.814977935624}, + {949, -5.093362528225, 3.825667971929, 7.178550624758}, + {959, 1.336622790384, -4.107978229199, -5.468858752196}, + {961, 0.254116287202, 1.037109887608, 1.671322255494}, + {963, 0.005604017918, -0.031968448128, 0.114770108755}, + {978, -2.488884943326, -0.929657252912, 0.838159025195}, + {980, 5.770450437542, 0.574234021509, -1.613475148198}, + {982, -0.404463043351, -1.031906483860, 0.560726867980}, + {995, -8.554978277069, 4.039807243299, -0.141963740958}, + {997, 8.025897743390, -3.058709765692, 1.390283776584}, + {999, -3.822657157430, -0.217193134705, -3.212746972721}, + {1017, 0.844092456588, 1.353019232836, -1.847376147141}, + {1019, -0.063692868403, -1.499366358090, 5.954784471408}, + {1021, 0.016671133875, 0.754637897669, -2.123755848588}, + {1032, 1.682261587280, -0.154350388283, -0.342314199730}, + {1034, -3.409203721694, 0.328751336474, 0.493534073056}, + {1036, 4.769775874610, -2.250062851508, 0.333325977226}, + {1043, -2.871847977734, 3.591394449654, -1.693818803553}, + {1045, 0.288867505269, -1.764231515176, 2.398256340197}, + {1047, 1.769558686844, -0.350049056549, -1.684113084305}, + {1057, -1.504986969586, 0.043921521865, 0.523946910474}, + {1059, 0.302213658997, 0.643028157385, 0.101140677866}, + {1061, -0.291199785052, -0.074002602213, 0.162760405002}, + {1076, -0.199529685886, 0.236041712867, -0.302108420639}, + {1078, 0.457356182399, -0.301876790467, 0.227965104433}, + {1080, 0.019030496800, 0.062826815902, -0.226009155090}, + {1093, 0.220510853363, -0.972562412472, -1.109103463805}, + {1095, -0.290637544796, 1.969170781390, 1.621141424182}, + {1097, -0.697353080180, -1.882336273274, 0.601096753636}, + {1112, 0.794565343783, 0.821767279695, -0.956140419648}, + {1114, -0.011777706380, 1.078272310918, -0.541968357690}, + {1116, -0.196061285871, -1.253644501633, 0.367585397994}, + {1128, -0.300284128206, -0.239461914345, 1.410459622403}, + {1130, 0.224774443293, -0.293117310909, -1.427676764655}, + {1132, -0.052250298678, 0.812637395046, 0.259709421130}, + {1147, -0.292350801512, -0.532279493740, 0.291644661047}, + {1149, 0.632214448027, 2.490034330151, 0.053365891189}, + {1151, -0.588942360654, -0.621870538195, -0.301885074762}, + {1171, 0.881224403836, -2.631028322834, 0.079564149421}, + {1173, -0.235760107703, 0.645245250486, -1.364456932938}, + {1175, 0.390386152745, 1.004040428589, 1.174611750896}, + {1190, 1.769469079110, 1.480005835403, 0.183671938350}, + {1192, -5.378959866202, -4.026162591902, -0.302029854171}, + {1194, 0.974688888136, 1.435230273269, 0.056374269061}, + {1214, 1.372562928670, 0.268614937744, -0.776039866797}, + {1216, 0.940829822399, -0.247962318339, 1.143596403065}, + {1218, -1.784534586339, -0.346849318033, 0.150433324814}, + {1221, 1.513263758437, 1.058525239789, -0.668862504464}, + {1223, -0.038966293540, -0.009728857654, 0.246928891361}, + }; + + const BondedParamsAndLists bondedData = + parameters->getBondedParamsAndLists(psf); + const auto bondedStream = forceManager->getBondedStream(); + REQUIRE(bondedStream != nullptr); + + CudaEnergyVirial energyVirial; + CudaBondedForce cmapForce( + energyVirial, nullptr, nullptr, nullptr, nullptr, nullptr, "cmap"); + cmapForce.setup_list(bondedData.listsSize, bondedData.listVal, + *bondedStream); + cmapForce.setup_coef(bondedData.paramsSize, bondedData.paramsVal); + + Force cmapForceValues(psf->getNumAtoms()); + cmapForceValues.clear(*bondedStream); + + const float4 *xyzq = + context->getCoordinatesChargesSP().getDeviceArray().data(); + cmapForce.calc_force( + xyzq, 50.0f, 50.0f, 50.0f, false, false, cmapForceValues.stride(), + cmapForceValues.xyz(), false, false, false, false, false, true, + *bondedStream); + cudaCheck(cudaStreamSynchronize(*bondedStream)); + + const std::size_t numAtoms = static_cast(psf->getNumAtoms()); + std::vector forceX(numAtoms); + std::vector forceY(numAtoms); + std::vector forceZ(numAtoms); + cmapForceValues.getXYZ(forceX.data(), forceY.data(), forceZ.data()); + + constexpr double inverseForceScale = 1.0 / static_cast(1LL << 40); + constexpr double tolerance = 5.0e-3; + + for (const ForceReference &reference : openmmForces) { + REQUIRE(reference.atom >= 0); + REQUIRE(static_cast(reference.atom) < numAtoms); + + const double gradientX = + static_cast(forceX[reference.atom]) * inverseForceScale; + const double gradientY = + static_cast(forceY[reference.atom]) * inverseForceScale; + const double gradientZ = + static_cast(forceZ[reference.atom]) * inverseForceScale; + + CHECK(gradientX == Approx(-reference.x).margin(tolerance)); + CHECK(gradientY == Approx(-reference.y).margin(tolerance)); + CHECK(gradientZ == Approx(-reference.z).margin(tolerance)); + } + } + + SECTION("CMAP virial is invariant to a shifted atom representation") { + const auto bondedStream = forceManager->getBondedStream(); + REQUIRE(bondedStream != nullptr); + + const auto calculateCmapVirial = + [&](const BondedParamsAndLists &bondedData) { + CudaEnergyVirial energyVirial; + CudaBondedForce cmapForce( + energyVirial, nullptr, nullptr, nullptr, nullptr, nullptr, + "cmap"); + cmapForce.setup_list(bondedData.listsSize, bondedData.listVal, + *bondedStream); + cmapForce.setup_coef(bondedData.paramsSize, bondedData.paramsVal); + + Force cmapForceValues(psf->getNumAtoms()); + cmapForceValues.clear(*bondedStream); + energyVirial.clear(*bondedStream); + + const float4 *xyzq = + context->getCoordinatesChargesSP().getDeviceArray().data(); + cmapForce.calc_force( + xyzq, 50.0f, 50.0f, 50.0f, false, true, + cmapForceValues.stride(), cmapForceValues.xyz(), false, false, + false, false, false, true, *bondedStream); + cudaCheck(cudaStreamSynchronize(*bondedStream)); + + cmapForceValues.convert(*bondedStream); + cudaCheck(cudaStreamSynchronize(*bondedStream)); + + energyVirial.calcVirial( + psf->getNumAtoms(), xyzq, 50.0, 50.0, 50.0, + cmapForceValues.stride(), + reinterpret_cast(cmapForceValues.xyz()), + *bondedStream); + energyVirial.copyToHost(*bondedStream); + cudaCheck(cudaStreamSynchronize(*bondedStream)); + + std::array virial{}; + energyVirial.getVirial(virial.data()); + return virial; + }; + + BondedParamsAndLists bondedData = + parameters->getBondedParamsAndLists(psf); + const std::array referenceVirial = calculateCmapVirial(bondedData); + + std::size_t cmapOffset = 0; + for (int term = 0; term < 5; ++term) + cmapOffset += static_cast(bondedData.listsSize[term]); + + REQUIRE(cmapOffset < bondedData.listVal.size()); + REQUIRE(bondedData.listVal[cmapOffset].size() == 15); + + const int atom = psf->getCrossTerms().front().iatom1; + REQUIRE(bondedData.listVal[cmapOffset][0] == atom); + + // Shift code 12 adds -boxX to i1, reconstructing its original image. + bondedData.listVal[cmapOffset][9] = 12; + + std::vector imagedCoordinates = coordinates->getCoordinatesDP(); + imagedCoordinates[atom].x += 50.0; + context->setCoordinates(imagedCoordinates); + + const std::array imagedVirial = calculateCmapVirial(bondedData); + + for (std::size_t component = 0; component < referenceVirial.size(); + ++component) { + CHECK(imagedVirial[component] == + Approx(referenceVirial[component]).margin(1.0e-4)); + } + } +}