From 4abce91f9d67f40b4074749f9db3086327c4c3a4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 1 Oct 2025 14:49:11 -0400 Subject: [PATCH 01/15] Start vector bond dipole calc --- src/Action_Vector.cpp | 56 +++++++++++++++++++++++++++++++++++++++++++ src/Action_Vector.h | 3 +++ 2 files changed, 59 insertions(+) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 6d0b3917df..241ded765a 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -2,6 +2,7 @@ #include // sort #include "Constants.h" // PI #include "Action_Vector.h" +#include "CharMask.h" #include "CpptrajStdio.h" #include "DistRoutines.h" // MinImagedVec, includes Matrix_3x3 for principal #include "DataSet_Vector.h" @@ -405,6 +406,61 @@ void Action_Vector::Mask(Frame const& currentFrame) { Vec_->AddVxyzo(VXYZ, CXYZ); } +/** Calculate net dipole from individual bond dipoles. */ +void Action_Vector::BondDipole(Frame const& currentFrame) { + Vec3 VXYZ(0.0, 0.0, 0.0); // Negative, head + Vec3 OXYZ(0.0, 0.0, 0.0); // Positive, tail + Topology const& currentTop = *CurrentParm_; + + unsigned int Nbonds; + for (AtomMask::const_iterator iat = mask_.begin(); iat != mask_.end(); ++iat) + { + Atom const& currentAtom = currentTop[*iat]; + Vec3 XYZ0( currentFrame.XYZ(*iat) ); + double q0 = currentAtom.Charge(); + for (Atom::bond_iterator bit = currentAtom.bondbegin(); bit != currentAtom.bondend(); ++bit) + { + if (*bit > *iat && cmask_->AtomInCharMask( *bit )) { + // Both atoms in the bond are selected. + Vec3 XYZ1( currentFrame.XYZ(*bit) ); + double q1 = currentTop[*bit].Charge(); + // Calc dipole + Vec3 vDipole(0.0, 0.0, 0.0); + Vec3 vBond(0.0, 0.0, 0.0); + bool chargeEquals = false; + if ( q0 < q1 ) { + vBond = XYZ0 - XYZ1; + vDipole = vBond * (q1 - q0); + } else if (q1 < q0) { + vBond = XYZ1 - XYZ0; + vDipole = vBond * (q0 - q1); + } else { + chargeEquals = true; + } + if (!chargeEquals) { + // Subtract half the dipole from the bond center to get the dipole origin + Vec3 vBondCtr = vBond / 2.0; + Vec3 vDipoleHalf = vDipole / 2.0; + Vec3 vOrigin = vBondCtr - vDipoleHalf; + // DEBUG + mprintf("DEBUG: Bond %s -- %s oxyz={%f %f %f} vxyz={%f %f %f} mag=%f\n", + currentTop.AtomMaskName(*iat).c_str(), + currentTop.AtomMaskName(*bit).c_str(), + vOrigin[0], vOrigin[1], vOrigin[2], + vDipole[0], vDipole[1], vDipole[2]); + // Sum + VXYZ += vDipole; + OXYZ += vOrigin; + Nbonds++; + } + } + } // END loop over bonded atoms + } // END loop over mask atoms + if (dipole_in_debye_) + VXYZ /= Constants::DEBYE_EA; + Vec_->AddVxyzo( VXYZ, OXYZ ); +} + // Action_Vector::Dipole() void Action_Vector::Dipole(Frame const& currentFrame) { Vec3 VXYZ(0.0, 0.0, 0.0); diff --git a/src/Action_Vector.h b/src/Action_Vector.h index 3af97fdfc1..9d7acf9e60 100644 --- a/src/Action_Vector.h +++ b/src/Action_Vector.h @@ -3,6 +3,7 @@ #include "Action.h" class DataSet_Vector; class DataSet_3D; +class CharMask; class Action_Vector : public Action { public: Action_Vector(); @@ -29,6 +30,7 @@ class Action_Vector : public Action { /// \return Center of mass or geometric center of atoms in given mask inline Vec3 GetVec(Frame const&, AtomMask const&) const; void Mask(Frame const&); + void BondDipole(Frame const&); void Dipole(Frame const&); void Principal(Frame const&); void CorrPlane(Frame const&); @@ -49,5 +51,6 @@ class Action_Vector : public Action { AtomMask mask_; AtomMask mask2_; CpptrajFile* outfile_; + CharMask* cmask_; }; #endif From 98084249ec95b033ea1908b505b8accf8af9183d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 1 Oct 2025 15:02:09 -0400 Subject: [PATCH 02/15] Add missing printf var --- src/Action_Vector.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 241ded765a..61dd26638a 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -447,7 +447,8 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { currentTop.AtomMaskName(*iat).c_str(), currentTop.AtomMaskName(*bit).c_str(), vOrigin[0], vOrigin[1], vOrigin[2], - vDipole[0], vDipole[1], vDipole[2]); + vDipole[0], vDipole[1], vDipole[2], + sqrt(vDipole.Magnitude2())); // Sum VXYZ += vDipole; OXYZ += vOrigin; From f8d1f0af9537f9384a7e045a761e053c798d8832 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 1 Oct 2025 20:05:56 -0400 Subject: [PATCH 03/15] Average origin --- src/Action_Vector.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 61dd26638a..a539e49002 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -412,7 +412,7 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { Vec3 OXYZ(0.0, 0.0, 0.0); // Positive, tail Topology const& currentTop = *CurrentParm_; - unsigned int Nbonds; + unsigned int Nbonds = 0; for (AtomMask::const_iterator iat = mask_.begin(); iat != mask_.end(); ++iat) { Atom const& currentAtom = currentTop[*iat]; @@ -459,6 +459,7 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { } // END loop over mask atoms if (dipole_in_debye_) VXYZ /= Constants::DEBYE_EA; + OXYZ /= (double)Nbonds; Vec_->AddVxyzo( VXYZ, OXYZ ); } From 1553c35a93cb067e19831c8cfbd03c46d050aabc Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 2 Oct 2025 12:30:38 -0400 Subject: [PATCH 04/15] Enable bonddipole calc. Not yet working right --- src/Action_Vector.cpp | 49 ++++++++++++++++++++++++++++++------------- src/Action_Vector.h | 3 ++- 2 files changed, 36 insertions(+), 16 deletions(-) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index a539e49002..3e1ab4e90d 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -19,9 +19,16 @@ Action_Vector::Action_Vector() : useMass_(true), dipole_in_debye_(false), CurrentParm_(0), - outfile_(0) + outfile_(0), + cmask_(0) {} +// DESTRUCTOR +Action_Vector::~Action_Vector() { + if (vcorr_!=0) delete[] vcorr_; + if (cmask_ != 0) delete cmask_; +} + // Action_Vector::Help() void Action_Vector::Help() const { mprintf("\t[] [out [ptrajoutput]] [] []\n" @@ -47,23 +54,20 @@ void Action_Vector::Help() const { " If 'debye' is specified, report 'dipole' vector in Debye instead of e-*Ang.\n"); } -// DESTRUCTOR -Action_Vector::~Action_Vector() { - if (vcorr_!=0) delete[] vcorr_; -} - const char* Action_Vector::ModeString_[] = { "NO_OP", "Principal X", "Principal Y", "Principal Z", "Dipole", "Box", "Mask", "CorrPlane", "Center", "Unit cell X", "Unit cell Y", "Unit cell Z", - "Box Center", "MinImage", "Momentum", "Velocity", "Force" + "Box Center", "MinImage", "Momentum", "Velocity", "Force", + "Bond Dipole" }; const bool Action_Vector::NeedsOrigin_[] = { false, true, true, true, true, false, true, true, false, true, true, true, - false, true, false, false, false + false, true, false, false, false, + true }; static Action::RetType WarnDeprecated() { @@ -121,6 +125,8 @@ Action::RetType Action_Vector::Init(ArgList& actionArgs, ActionInit& init, int d mode_ = FORCE; else if (actionArgs.hasKey("dipole")) mode_ = DIPOLE; + else if (actionArgs.hasKey("bonddipole")) + mode_ = BONDDIPOLE; else if (actionArgs.hasKey("box")) mode_ = BOX; else if (actionArgs.hasKey("corrplane")) @@ -177,6 +183,9 @@ Action::RetType Action_Vector::Init(ArgList& actionArgs, ActionInit& init, int d } if (mask2_.SetMaskString( maskexpr )) return Action::ERR; } + // Allocate Char mask for bond dipole + if (mode_ == BONDDIPOLE) + cmask_ = new CharMask(); // Set up vector dataset and IRED status MetaData md(actionArgs.GetStringNext(), MetaData::M_VECTOR); if (isIred) md.SetScalarType( MetaData::IREDVEC ); @@ -216,7 +225,7 @@ Action::RetType Action_Vector::Init(ArgList& actionArgs, ActionInit& init, int d mprintf("\n"); if (gridSet_ != 0) mprintf("\tExtracting box vectors from grid set '%s'\n", gridSet_->legend()); - if (mode_ == DIPOLE) { + if (mode_ == DIPOLE || mode_ == BONDDIPOLE) { if (dipole_in_debye_) mprintf("\tDipole vector units will be Debye.\n"); else @@ -253,6 +262,10 @@ Action::RetType Action_Vector::Setup(ActionSetup& setup) { mprinterr("Error: First vector mask is empty.\n"); return Action::ERR; } + // Set up char mask if needed + if (cmask_ != 0) { + *cmask_ = CharMask( mask_.ConvertToCharMask(), mask_.Nselected() ); + } } // Allocate space for CORRPLANE. @@ -427,25 +440,30 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { // Calc dipole Vec3 vDipole(0.0, 0.0, 0.0); Vec3 vBond(0.0, 0.0, 0.0); + Vec3 vOrigin(0.0, 0.0, 0.0); bool chargeEquals = false; if ( q0 < q1 ) { vBond = XYZ0 - XYZ1; vDipole = vBond * (q1 - q0); + vOrigin = XYZ1; } else if (q1 < q0) { vBond = XYZ1 - XYZ0; vDipole = vBond * (q0 - q1); + vOrigin = XYZ0; } else { chargeEquals = true; } if (!chargeEquals) { + //vDipole /= 3.0; // Subtract half the dipole from the bond center to get the dipole origin - Vec3 vBondCtr = vBond / 2.0; - Vec3 vDipoleHalf = vDipole / 2.0; - Vec3 vOrigin = vBondCtr - vDipoleHalf; + //Vec3 vBondCtr = vBond / 2.0; + //Vec3 vDipoleHalf = vDipole / 2.0; + //Vec3 vOrigin = vOrigin + vBondCtr - vDipoleHalf; // DEBUG - mprintf("DEBUG: Bond %s -- %s oxyz={%f %f %f} vxyz={%f %f %f} mag=%f\n", - currentTop.AtomMaskName(*iat).c_str(), - currentTop.AtomMaskName(*bit).c_str(), + mprintf("DEBUG: Bond %s(%f) -- %s(%f) bxyz={%f %f %f} oxyz={%f %f %f} vxyz={%f %f %f} mag=%f\n", + currentTop.AtomMaskName(*iat).c_str(), q0, + currentTop.AtomMaskName(*bit).c_str(), q1, + vBond[0], vBond[1], vBond[2], vOrigin[0], vOrigin[1], vOrigin[2], vDipole[0], vDipole[1], vDipole[2], sqrt(vDipole.Magnitude2())); @@ -567,6 +585,7 @@ Action::RetType Action_Vector::DoAction(int frameNum, ActionFrame& frm) { case VELOCITY : Vec_->AddVxyz( CalcCenter(frm.Frm().vAddress(), mask_) ); break; case FORCE : Vec_->AddVxyz( CalcCenter(frm.Frm().fAddress(), mask_) ); break; case DIPOLE : Dipole(frm.Frm()); break; + case BONDDIPOLE : BondDipole(frm.Frm()); break; case PRINCIPAL_X : case PRINCIPAL_Y : case PRINCIPAL_Z : Principal(frm.Frm()); break; diff --git a/src/Action_Vector.h b/src/Action_Vector.h index 9d7acf9e60..94bb076f72 100644 --- a/src/Action_Vector.h +++ b/src/Action_Vector.h @@ -15,7 +15,8 @@ class Action_Vector : public Action { NO_OP=0, PRINCIPAL_X, PRINCIPAL_Y, PRINCIPAL_Z, DIPOLE, BOX, MASK, CORRPLANE, CENTER, BOX_X, BOX_Y, BOX_Z, - BOX_CTR, MINIMAGE, MOMENTUM, VELOCITY, FORCE + BOX_CTR, MINIMAGE, MOMENTUM, VELOCITY, FORCE, + BONDDIPOLE }; static const char* ModeString_[]; static const bool NeedsOrigin_[]; From 36f7219f7ad0222c01b6b1c49b95295676621f3b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sat, 4 Oct 2025 15:41:54 -0400 Subject: [PATCH 05/15] Add Pauling electronegativity values for atoms --- src/Atom.cpp | 26 ++++++++++++++++++++++++++ src/Atom.h | 2 ++ 2 files changed, 28 insertions(+) diff --git a/src/Atom.cpp b/src/Atom.cpp index 4050c73b5a..90b6942f33 100644 --- a/src/Atom.cpp +++ b/src/Atom.cpp @@ -75,6 +75,32 @@ const double Atom::AtomicElementRadius_[NUMELEMENTS_] = { 1.0, 0.000, 0.0 /* extra point/Drude has no radius */ }; +/** Pauling electronegativity values from: + * A.L. Allred, + * Electronegativity values from thermochemical data, + * Journal of Inorganic and Nuclear Chemistry, + * Volume 17, Issues 3–4, 1961, Pages 215-221, + * https://doi.org/10.1016/0022-1902(61)80142-5. + * https://www.sciencedirect.com/science/article/pii/0022190261801425 + * Atoms with no electronegativity value are assigned -1.0. + */ +const double Atom::PaulingElectroNeg_[NUMELEMENTS_] = { -1.0, + 2.20, 2.04, 2.55, 3.04, 3.44, 3.98, + 2.19, 2.58, 3.16, 2.96, 1.83, 1.00, + 2.66, 1.31, 1.90, 0.98, 0.82, 0.82, + 0.79, 1.65, 0.93, 1.61, -1.0, 2.18, + 1.93, 2.54, 2.20, 1.57, 0.89, 2.02, + 1.66, 1.88, 1.69, 0.70, 1.81, 2.01, + -1.0, 1.30, 2.00, 1.78, 2.20, 3.00, + 1.55, 2.16, -1.0, 1.91, 1.60, 2.20, + 2.20, 2.28, 2.33, 2.00, 2.20, 2.28, + 1.90, -1.0, 0.90, 1.90, 1.36, 2.55, + 0.95, 1.96, 2.05, 1.54, 1.90, 2.10, + 1.50, 1.62, 1.63, 2.36, 2.60, 1.33, + 1.22, 1.27, 1.17, + -1.0, -1.0 /* extra point/Drude has no EN value. TODO should that change? */ +}; + // CONSTRUCTOR Atom::Atom() : charge_(0.0), polar_(0.0), mass_(1.0), gb_radius_(0.0), gb_screen_(0.0), aname_(""), atype_(""), atype_index_(0), diff --git a/src/Atom.h b/src/Atom.h index 03cf6cf666..63a51e6738 100644 --- a/src/Atom.h +++ b/src/Atom.h @@ -81,6 +81,7 @@ class Atom { inline int AtomicNumber() const { return AtomicElementNum_[element_]; } inline const char* ElementName() const { return AtomicElementName_[element_]; } inline double ElementRadius() const { return AtomicElementRadius_[element_]; } + double PaulingElectroNeg() const { return PaulingElectroNeg_[element_]; } inline const NameType& Name() const { return aname_; } inline const NameType& Type() const { return atype_; } inline int TypeIndex() const { return atype_index_; } @@ -108,6 +109,7 @@ class Atom { static CPPTRAJ_EXPORT const char* AtomicElementName_[]; static CPPTRAJ_EXPORT const double AtomicElementMass_[]; static CPPTRAJ_EXPORT const double AtomicElementRadius_[]; + static CPPTRAJ_EXPORT const double PaulingElectroNeg_[]; double charge_; ///< Charge in e- double polar_; ///< Atomic polarizability in Ang^3 double mass_; ///< mass in amu From ff5f420741eeac876f057fc0e13f5357a5a92838 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 7 Oct 2025 16:44:24 -0400 Subject: [PATCH 06/15] Try to calculate bond dipoles using more chemical intuition --- src/Action_Vector.cpp | 48 ++++++++++++++++++++++++++++--------------- src/Action_Vector.h | 1 + 2 files changed, 32 insertions(+), 17 deletions(-) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 3e1ab4e90d..071d6139fc 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -419,6 +419,23 @@ void Action_Vector::Mask(Frame const& currentFrame) { Vec_->AddVxyzo(VXYZ, CXYZ); } +/** Calculate dipole */ +bool Action_Vector::calcBondDipole(Vec3& vBond, Vec3& vDipole, Vec3& vOrigin, double q0, Vec3 const& XYZ0, Vec3 const& XYZ1) +{ + bool hasCharge = true; + if (q0 < 0.0) { + vBond = XYZ0 - XYZ1; + vDipole = vBond * (-q0); + vOrigin = XYZ1; + } else if (q0 > 0.0) { + vBond = XYZ1 - XYZ0; + vDipole = vBond * q0; + vOrigin = XYZ0; + } else + hasCharge = false; + return hasCharge; +} + /** Calculate net dipole from individual bond dipoles. */ void Action_Vector::BondDipole(Frame const& currentFrame) { Vec3 VXYZ(0.0, 0.0, 0.0); // Negative, head @@ -428,32 +445,29 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { unsigned int Nbonds = 0; for (AtomMask::const_iterator iat = mask_.begin(); iat != mask_.end(); ++iat) { - Atom const& currentAtom = currentTop[*iat]; + Atom const& atom0 = currentTop[*iat]; Vec3 XYZ0( currentFrame.XYZ(*iat) ); - double q0 = currentAtom.Charge(); - for (Atom::bond_iterator bit = currentAtom.bondbegin(); bit != currentAtom.bondend(); ++bit) + double q0 = atom0.Charge(); + for (Atom::bond_iterator bit = atom0.bondbegin(); bit != atom0.bondend(); ++bit) { if (*bit > *iat && cmask_->AtomInCharMask( *bit )) { // Both atoms in the bond are selected. + Atom const& atom1 = currentTop[*bit]; Vec3 XYZ1( currentFrame.XYZ(*bit) ); - double q1 = currentTop[*bit].Charge(); - // Calc dipole + double q1 = atom1.Charge(); Vec3 vDipole(0.0, 0.0, 0.0); Vec3 vBond(0.0, 0.0, 0.0); Vec3 vOrigin(0.0, 0.0, 0.0); - bool chargeEquals = false; - if ( q0 < q1 ) { - vBond = XYZ0 - XYZ1; - vDipole = vBond * (q1 - q0); - vOrigin = XYZ1; - } else if (q1 < q0) { - vBond = XYZ1 - XYZ0; - vDipole = vBond * (q0 - q1); - vOrigin = XYZ0; - } else { - chargeEquals = true; + bool hasCharge = false; + if (atom0.Element() != atom1.Element()) { + if (atom0.Element()==Atom::HYDROGEN || atom0.Nbonds() == 1) { + hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q0, XYZ0, XYZ1 ); + } else if (atom1.Element()==Atom::HYDROGEN || atom1.Nbonds() == 1) { + hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q1, XYZ1, XYZ0 ); + } } - if (!chargeEquals) { + + if (hasCharge) { //vDipole /= 3.0; // Subtract half the dipole from the bond center to get the dipole origin //Vec3 vBondCtr = vBond / 2.0; diff --git a/src/Action_Vector.h b/src/Action_Vector.h index 94bb076f72..89dd60a507 100644 --- a/src/Action_Vector.h +++ b/src/Action_Vector.h @@ -31,6 +31,7 @@ class Action_Vector : public Action { /// \return Center of mass or geometric center of atoms in given mask inline Vec3 GetVec(Frame const&, AtomMask const&) const; void Mask(Frame const&); + static inline bool calcBondDipole(Vec3&, Vec3&, Vec3&, double, Vec3 const&, Vec3 const&); void BondDipole(Frame const&); void Dipole(Frame const&); void Principal(Frame const&); From a2b602ebe8b70da65d0ae7b9307f94b72e540c05 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 7 Oct 2025 18:50:23 -0400 Subject: [PATCH 07/15] Warn about unhandled numbers of bonds --- src/Action_Vector.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 071d6139fc..d1d8129320 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -464,6 +464,10 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q0, XYZ0, XYZ1 ); } else if (atom1.Element()==Atom::HYDROGEN || atom1.Nbonds() == 1) { hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q1, XYZ1, XYZ0 ); + } else { + mprintf("DEBUG: Unhandled number of bonds: %s=%i, %s=%i\n", + currentTop.AtomMaskName(*iat).c_str(), atom0.Nbonds(), + currentTop.AtomMaskName(*bit).c_str(), atom1.Nbonds()); } } From 07d3d3a7cc87481d99710bb5423d3ac1f344f5a1 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 9 Oct 2025 10:42:11 -0400 Subject: [PATCH 08/15] Use summation for bonds with multiple single substituents --- src/Action_Vector.cpp | 33 +++++++++++++++++++++++++++++++++ 1 file changed, 33 insertions(+) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index d1d8129320..21a54679e4 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -436,6 +436,29 @@ bool Action_Vector::calcBondDipole(Vec3& vBond, Vec3& vDipole, Vec3& vOrigin, do return hasCharge; } +static inline bool bondedAtomHas1bond(Topology const& topIn, Atom const& atomIn, int ignoreIdx) +{ + for (int ii=0; ii < atomIn.Nbonds(); ii++) { + int bondedAtomIdx = atomIn.Bond(ii); + if (bondedAtomIdx != ignoreIdx) { + if (topIn[bondedAtomIdx].Nbonds() == 1) return true; + } + } + return false; +} + +static inline double bondedAtomCharge(Topology const& topIn, Atom const& atomIn, int ignoreIdx) +{ + for (int ii=0; ii < atomIn.Nbonds(); ii++) { + int bondedAtomIdx = atomIn.Bond(ii); + if (bondedAtomIdx != ignoreIdx) { + if (topIn[bondedAtomIdx].Nbonds() == 1) + return topIn[bondedAtomIdx].Charge(); + } + } + return 0.0; +} + /** Calculate net dipole from individual bond dipoles. */ void Action_Vector::BondDipole(Frame const& currentFrame) { Vec3 VXYZ(0.0, 0.0, 0.0); // Negative, head @@ -464,6 +487,16 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q0, XYZ0, XYZ1 ); } else if (atom1.Element()==Atom::HYDROGEN || atom1.Nbonds() == 1) { hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q1, XYZ1, XYZ0 ); + } else if (atom0.Nbonds() == 2 && bondedAtomHas1bond(currentTop, atom0, *bit)) { + // atom0 is bonded to a single other atom, X-atom0-atom1. Sum up X and atom0 charge + double q0X = q0 + bondedAtomCharge(currentTop, atom0, *bit); + mprintf("DEBUG: Total charge on %s is %f\n", currentTop.AtomMaskName(*iat).c_str(), q0X); + hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q0X, XYZ0, XYZ1 ); + } else if (atom1.Nbonds() == 2 && bondedAtomHas1bond(currentTop, atom1, *iat)) { + // atom1 is bonded to a single other atom, X-atom1-atom0. Sum up X and atom1 charge + double q1X = q1 + bondedAtomCharge(currentTop, atom1, *iat); + mprintf("DEBUG: Total charge on %s is %f\n", currentTop.AtomMaskName(*bit).c_str(), q1X); + hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q1X, XYZ1, XYZ0 ); } else { mprintf("DEBUG: Unhandled number of bonds: %s=%i, %s=%i\n", currentTop.AtomMaskName(*iat).c_str(), atom0.Nbonds(), From 07b20d01a8901380a83187355e1a5fc45448762e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 9 Oct 2025 13:01:43 -0400 Subject: [PATCH 09/15] Generalize --- src/Action_Vector.cpp | 22 ++++++++++++---------- 1 file changed, 12 insertions(+), 10 deletions(-) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 21a54679e4..5b085f45c1 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -436,27 +436,29 @@ bool Action_Vector::calcBondDipole(Vec3& vBond, Vec3& vDipole, Vec3& vOrigin, do return hasCharge; } -static inline bool bondedAtomHas1bond(Topology const& topIn, Atom const& atomIn, int ignoreIdx) +/// \return true if all atoms bonded to atomIn (ignoring ignoreIdx) have only the one bond back to atomIn +static inline bool bondedAtomsHave1bond(Topology const& topIn, Atom const& atomIn, int ignoreIdx) { for (int ii=0; ii < atomIn.Nbonds(); ii++) { int bondedAtomIdx = atomIn.Bond(ii); if (bondedAtomIdx != ignoreIdx) { - if (topIn[bondedAtomIdx].Nbonds() == 1) return true; + if (topIn[bondedAtomIdx].Nbonds() != 1) return false; } } - return false; + return true; } -static inline double bondedAtomCharge(Topology const& topIn, Atom const& atomIn, int ignoreIdx) +static inline double bondedAtomsCharge(Topology const& topIn, Atom const& atomIn, int ignoreIdx) { + double sumQ = 0.0; for (int ii=0; ii < atomIn.Nbonds(); ii++) { int bondedAtomIdx = atomIn.Bond(ii); if (bondedAtomIdx != ignoreIdx) { if (topIn[bondedAtomIdx].Nbonds() == 1) - return topIn[bondedAtomIdx].Charge(); + sumQ += topIn[bondedAtomIdx].Charge(); } } - return 0.0; + return sumQ; } /** Calculate net dipole from individual bond dipoles. */ @@ -487,14 +489,14 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q0, XYZ0, XYZ1 ); } else if (atom1.Element()==Atom::HYDROGEN || atom1.Nbonds() == 1) { hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q1, XYZ1, XYZ0 ); - } else if (atom0.Nbonds() == 2 && bondedAtomHas1bond(currentTop, atom0, *bit)) { + } else if (atom0.Nbonds() > 1 && bondedAtomsHave1bond(currentTop, atom0, *bit)) { // atom0 is bonded to a single other atom, X-atom0-atom1. Sum up X and atom0 charge - double q0X = q0 + bondedAtomCharge(currentTop, atom0, *bit); + double q0X = q0 + bondedAtomsCharge(currentTop, atom0, *bit); mprintf("DEBUG: Total charge on %s is %f\n", currentTop.AtomMaskName(*iat).c_str(), q0X); hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q0X, XYZ0, XYZ1 ); - } else if (atom1.Nbonds() == 2 && bondedAtomHas1bond(currentTop, atom1, *iat)) { + } else if (atom1.Nbonds() > 1 && bondedAtomsHave1bond(currentTop, atom1, *iat)) { // atom1 is bonded to a single other atom, X-atom1-atom0. Sum up X and atom1 charge - double q1X = q1 + bondedAtomCharge(currentTop, atom1, *iat); + double q1X = q1 + bondedAtomsCharge(currentTop, atom1, *iat); mprintf("DEBUG: Total charge on %s is %f\n", currentTop.AtomMaskName(*bit).c_str(), q1X); hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q1X, XYZ1, XYZ0 ); } else { From dd0d9db0fe548d1193deb8ccc9964fab7e559e42 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 10 Oct 2025 11:02:07 -0400 Subject: [PATCH 10/15] Try a hybrid method where the dipole vector is -SUM(R x Q) and origin is calculated from individual bonds, using electronegativity to orient them --- src/Action_Vector.cpp | 65 +++++++++++++++++++++++++++++++++++++++++-- src/Action_Vector.h | 3 +- 2 files changed, 64 insertions(+), 4 deletions(-) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 5b085f45c1..905c134651 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -462,7 +462,7 @@ static inline double bondedAtomsCharge(Topology const& topIn, Atom const& atomIn } /** Calculate net dipole from individual bond dipoles. */ -void Action_Vector::BondDipole(Frame const& currentFrame) { +void Action_Vector::BondDipole_individualBonds(Frame const& currentFrame) { Vec3 VXYZ(0.0, 0.0, 0.0); // Negative, head Vec3 OXYZ(0.0, 0.0, 0.0); // Positive, tail Topology const& currentTop = *CurrentParm_; @@ -507,7 +507,6 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { } if (hasCharge) { - //vDipole /= 3.0; // Subtract half the dipole from the bond center to get the dipole origin //Vec3 vBondCtr = vBond / 2.0; //Vec3 vDipoleHalf = vDipole / 2.0; @@ -534,6 +533,65 @@ void Action_Vector::BondDipole(Frame const& currentFrame) { Vec_->AddVxyzo( VXYZ, OXYZ ); } +/** Calculate net dipole from atoms, origin from individual bond dipoles. */ +void Action_Vector::BondDipole_net_bondOrigin(Frame const& currentFrame) { + Vec3 VXYZ(0.0, 0.0, 0.0); // Negative, head + Vec3 OXYZ(0.0, 0.0, 0.0); // Positive, tail + Topology const& currentTop = *CurrentParm_; + + unsigned int Nbonds = 0; + for (AtomMask::const_iterator iat = mask_.begin(); iat != mask_.end(); ++iat) + { + Atom const& atom0 = currentTop[*iat]; + Vec3 XYZ0( currentFrame.XYZ(*iat) ); + double q0 = atom0.Charge(); + double en0 = atom0.PaulingElectroNeg(); + // Note that negative charge will decrease the vector (towards the origin) + // but by convention we want to point towards the negative charge, so at + // the end the vector will have to be negated. + VXYZ += ( XYZ0 * q0 ); + // Store bond origins according to electronegativity. + for (Atom::bond_iterator bit = atom0.bondbegin(); bit != atom0.bondend(); ++bit) + { + if (*bit > *iat && cmask_->AtomInCharMask( *bit )) { + // Both atoms in the bond are selected. + Atom const& atom1 = currentTop[*bit]; + Vec3 XYZ1( currentFrame.XYZ(*bit) ); + double q1 = atom1.Charge(); // DEBUG + double en1 = atom1.PaulingElectroNeg(); + Vec3 vOrigin(0.0, 0.0, 0.0); + bool en_is_different = true; + if (en0 > en1) { + // atom0 is more negative + //vBond = XYZ0 - XYZ1; + vOrigin = XYZ1; + } else if (en1 > en0) { + // atom1 is more negative + //vBond = XYZ1 - XYZ0; + vOrigin = XYZ0; + } else + en_is_different = false; + + if (en_is_different) { + // DEBUG + mprintf("DEBUG: Bond %s(%f) -- %s(%f) oxyz={%f %f %f}\n", + currentTop.AtomMaskName(*iat).c_str(), q0, + currentTop.AtomMaskName(*bit).c_str(), q1, + vOrigin[0], vOrigin[1], vOrigin[2]); + // Sum + OXYZ += vOrigin; + Nbonds++; + } + } + } // END loop over bonded atoms + } // END loop over mask atoms + if (dipole_in_debye_) + VXYZ /= Constants::DEBYE_EA; + OXYZ /= (double)Nbonds; + VXYZ.Neg(); + Vec_->AddVxyzo( VXYZ, OXYZ ); +} + // Action_Vector::Dipole() void Action_Vector::Dipole(Frame const& currentFrame) { Vec3 VXYZ(0.0, 0.0, 0.0); @@ -638,7 +696,8 @@ Action::RetType Action_Vector::DoAction(int frameNum, ActionFrame& frm) { case VELOCITY : Vec_->AddVxyz( CalcCenter(frm.Frm().vAddress(), mask_) ); break; case FORCE : Vec_->AddVxyz( CalcCenter(frm.Frm().fAddress(), mask_) ); break; case DIPOLE : Dipole(frm.Frm()); break; - case BONDDIPOLE : BondDipole(frm.Frm()); break; +// case BONDDIPOLE : BondDipole_individualBonds(frm.Frm()); break; + case BONDDIPOLE : BondDipole_net_bondOrigin(frm.Frm()); break; case PRINCIPAL_X : case PRINCIPAL_Y : case PRINCIPAL_Z : Principal(frm.Frm()); break; diff --git a/src/Action_Vector.h b/src/Action_Vector.h index 89dd60a507..7aeb782671 100644 --- a/src/Action_Vector.h +++ b/src/Action_Vector.h @@ -32,7 +32,8 @@ class Action_Vector : public Action { inline Vec3 GetVec(Frame const&, AtomMask const&) const; void Mask(Frame const&); static inline bool calcBondDipole(Vec3&, Vec3&, Vec3&, double, Vec3 const&, Vec3 const&); - void BondDipole(Frame const&); + void BondDipole_individualBonds(Frame const&); + void BondDipole_net_bondOrigin(Frame const&); void Dipole(Frame const&); void Principal(Frame const&); void CorrPlane(Frame const&); From 4a70f4a0c8c9e3c6745f2daf1b388e127d8be3a9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 10 Oct 2025 11:11:01 -0400 Subject: [PATCH 11/15] Shift the origin so that the center of the dipole vector will end up at the calculated bond average origin --- src/Action_Vector.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 905c134651..d29a5973da 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -589,6 +589,8 @@ void Action_Vector::BondDipole_net_bondOrigin(Frame const& currentFrame) { VXYZ /= Constants::DEBYE_EA; OXYZ /= (double)Nbonds; VXYZ.Neg(); + // Shift it so the center of VXYZ will end up at the origin. + OXYZ -= (VXYZ / 2.0); Vec_->AddVxyzo( VXYZ, OXYZ ); } From 0a2ac410ee1ef43f54d1895e19e607b48c3b0d48 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 10 Oct 2025 11:15:01 -0400 Subject: [PATCH 12/15] Hide some debug info --- src/Action_Vector.cpp | 38 +++++++++++++++++++++++--------------- src/Action_Vector.h | 1 + 2 files changed, 24 insertions(+), 15 deletions(-) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index d29a5973da..e75e56d8bf 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -20,7 +20,8 @@ Action_Vector::Action_Vector() : dipole_in_debye_(false), CurrentParm_(0), outfile_(0), - cmask_(0) + cmask_(0), + debug_(0) {} // DESTRUCTOR @@ -87,6 +88,7 @@ static inline Action::RetType DeprecatedErr(const char* key) { // Action_Vector::Init() Action::RetType Action_Vector::Init(ArgList& actionArgs, ActionInit& init, int debugIn) { + debug_ = debugIn; DataFile* df = 0; std::string filename = actionArgs.GetStringKey("out"); if (actionArgs.hasKey("trajout")) return DeprecatedErr( "trajout" ); @@ -492,15 +494,17 @@ void Action_Vector::BondDipole_individualBonds(Frame const& currentFrame) { } else if (atom0.Nbonds() > 1 && bondedAtomsHave1bond(currentTop, atom0, *bit)) { // atom0 is bonded to a single other atom, X-atom0-atom1. Sum up X and atom0 charge double q0X = q0 + bondedAtomsCharge(currentTop, atom0, *bit); - mprintf("DEBUG: Total charge on %s is %f\n", currentTop.AtomMaskName(*iat).c_str(), q0X); + if (debug_ > 1) + mprintf("DEBUG: Total charge on %s is %f\n", currentTop.AtomMaskName(*iat).c_str(), q0X); hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q0X, XYZ0, XYZ1 ); } else if (atom1.Nbonds() > 1 && bondedAtomsHave1bond(currentTop, atom1, *iat)) { // atom1 is bonded to a single other atom, X-atom1-atom0. Sum up X and atom1 charge double q1X = q1 + bondedAtomsCharge(currentTop, atom1, *iat); + if (debug_ > 1) mprintf("DEBUG: Total charge on %s is %f\n", currentTop.AtomMaskName(*bit).c_str(), q1X); hasCharge = calcBondDipole( vBond, vDipole, vOrigin, q1X, XYZ1, XYZ0 ); } else { - mprintf("DEBUG: Unhandled number of bonds: %s=%i, %s=%i\n", + mprintf("Warning: Unhandled number of bonds: %s=%i, %s=%i\n", currentTop.AtomMaskName(*iat).c_str(), atom0.Nbonds(), currentTop.AtomMaskName(*bit).c_str(), atom1.Nbonds()); } @@ -512,13 +516,15 @@ void Action_Vector::BondDipole_individualBonds(Frame const& currentFrame) { //Vec3 vDipoleHalf = vDipole / 2.0; //Vec3 vOrigin = vOrigin + vBondCtr - vDipoleHalf; // DEBUG - mprintf("DEBUG: Bond %s(%f) -- %s(%f) bxyz={%f %f %f} oxyz={%f %f %f} vxyz={%f %f %f} mag=%f\n", - currentTop.AtomMaskName(*iat).c_str(), q0, - currentTop.AtomMaskName(*bit).c_str(), q1, - vBond[0], vBond[1], vBond[2], - vOrigin[0], vOrigin[1], vOrigin[2], - vDipole[0], vDipole[1], vDipole[2], - sqrt(vDipole.Magnitude2())); + if (debug_ > 1) { + mprintf("DEBUG: Bond %s(%f) -- %s(%f) bxyz={%f %f %f} oxyz={%f %f %f} vxyz={%f %f %f} mag=%f\n", + currentTop.AtomMaskName(*iat).c_str(), q0, + currentTop.AtomMaskName(*bit).c_str(), q1, + vBond[0], vBond[1], vBond[2], + vOrigin[0], vOrigin[1], vOrigin[2], + vDipole[0], vDipole[1], vDipole[2], + sqrt(vDipole.Magnitude2())); + } // Sum VXYZ += vDipole; OXYZ += vOrigin; @@ -557,7 +563,6 @@ void Action_Vector::BondDipole_net_bondOrigin(Frame const& currentFrame) { // Both atoms in the bond are selected. Atom const& atom1 = currentTop[*bit]; Vec3 XYZ1( currentFrame.XYZ(*bit) ); - double q1 = atom1.Charge(); // DEBUG double en1 = atom1.PaulingElectroNeg(); Vec3 vOrigin(0.0, 0.0, 0.0); bool en_is_different = true; @@ -574,10 +579,13 @@ void Action_Vector::BondDipole_net_bondOrigin(Frame const& currentFrame) { if (en_is_different) { // DEBUG - mprintf("DEBUG: Bond %s(%f) -- %s(%f) oxyz={%f %f %f}\n", - currentTop.AtomMaskName(*iat).c_str(), q0, - currentTop.AtomMaskName(*bit).c_str(), q1, - vOrigin[0], vOrigin[1], vOrigin[2]); + if (debug_ > 1) { + double q1 = atom1.Charge(); // DEBUG + mprintf("DEBUG: Bond %s(%f) -- %s(%f) oxyz={%f %f %f}\n", + currentTop.AtomMaskName(*iat).c_str(), q0, + currentTop.AtomMaskName(*bit).c_str(), q1, + vOrigin[0], vOrigin[1], vOrigin[2]); + } // Sum OXYZ += vOrigin; Nbonds++; diff --git a/src/Action_Vector.h b/src/Action_Vector.h index 7aeb782671..e3b4f0901a 100644 --- a/src/Action_Vector.h +++ b/src/Action_Vector.h @@ -55,5 +55,6 @@ class Action_Vector : public Action { AtomMask mask2_; CpptrajFile* outfile_; CharMask* cmask_; + int debug_; }; #endif From 5fe2cb7aa193868c0f4d23689abecbbdc1ba136f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 10 Oct 2025 11:25:05 -0400 Subject: [PATCH 13/15] Add a test --- test/Test_Vector/RunTest.sh | 18 +- test/Test_Vector/V0.mol2.save | 14 + test/Test_Vector/dna30.mol2 | 4022 ++++++++++++++++++++++++++++ test/Test_Vector/vtest.dat.14.save | 2 + 4 files changed, 4055 insertions(+), 1 deletion(-) create mode 100644 test/Test_Vector/V0.mol2.save create mode 100644 test/Test_Vector/dna30.mol2 create mode 100644 test/Test_Vector/vtest.dat.14.save diff --git a/test/Test_Vector/RunTest.sh b/test/Test_Vector/RunTest.sh index 437fc3e980..4da191b324 100755 --- a/test/Test_Vector/RunTest.sh +++ b/test/Test_Vector/RunTest.sh @@ -3,7 +3,7 @@ . ../MasterTest.sh CleanFiles vector.in vtest.dat.? vtest.dat.?? v8.mol2 corr.v0.v8.dat \ - avgcoord.out res5.out + avgcoord.out res5.out V0.mol2 INPUT="-i vector.in" # Test Vector mask, principle xyz, dipole, box @@ -94,6 +94,22 @@ EOF DoTest vtest.dat.12.save vtest.dat.12 fi +# Test bond dipole vector +UNITNAME='Bond dipole vector test.' +CheckFor maxthreads 1 +if [ $? -eq 0 ] ; then + cat > vector.in <MOLECULE +Cpptraj Generated mol2 file. + 2 1 1 0 0 +SMALL +NO_CHARGES + + +@ATOM + 1 OXYZ -612.6647 -735.4852 -2920.7803 OXYZ 1 VEC 0.000000 + 2 VXYZ 656.4468 787.9891 3129.1631 VXYZ 1 VEC 0.000000 +@BOND + 1 1 2 1 +@SUBSTRUCTURE + 1 VEC 1 **** 0 **** **** diff --git a/test/Test_Vector/dna30.mol2 b/test/Test_Vector/dna30.mol2 new file mode 100644 index 0000000000..f0e86f8a2d --- /dev/null +++ b/test/Test_Vector/dna30.mol2 @@ -0,0 +1,4022 @@ +@MOLECULE +Cpptraj Generated mol2 file. + 1902 2050 60 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 H5T 38.8994 -40.5311 35.6564 HO 1 DT5 0.442200 + 2 O5' 38.5238 -39.8331 35.1149 OH 1 DT5 -0.631800 + 3 C5' 37.2426 -39.6276 35.6045 CI 1 DT5 -0.006900 + 4 H5'1 36.5177 -40.2675 35.1014 H1 1 DT5 0.075400 + 5 H5'2 36.8794 -38.6553 35.2714 H1 1 DT5 0.075400 + 6 C4' 37.0000 -39.5970 37.1368 CT 1 DT5 0.162900 + 7 H4' 35.9317 -39.5604 37.3502 H1 1 DT5 0.117600 + 8 O4' 37.5191 -40.8210 37.7514 OS 1 DT5 -0.369100 + 9 C1' 38.5130 -40.4093 38.6532 CT 1 DT5 0.068000 + 10 H1' 38.0334 -40.2609 39.6207 H2 1 DT5 0.180400 + 11 N1 39.6106 -41.3334 38.7481 N* 1 DT5 -0.023900 + 12 C6 40.2758 -41.3837 39.9538 CM 1 DT5 -0.220900 + 13 H6 40.0022 -40.7830 40.8086 H4 1 DT5 0.260700 + 14 C5 41.2589 -42.3374 40.1307 CM 1 DT5 0.002500 + 15 C7 42.0834 -42.3612 41.4135 CT 1 DT5 -0.226900 + 16 H71 41.8688 -43.2849 41.9508 HC 1 DT5 0.077000 + 17 H72 43.1506 -42.3633 41.1916 HC 1 DT5 0.077000 + 18 H73 41.7630 -41.4440 41.9077 HC 1 DT5 0.077000 + 19 C4 41.6441 -43.2204 39.0547 C 1 DT5 0.519400 + 20 O4 42.3236 -44.2254 39.2271 O 1 DT5 -0.556300 + 21 N3 40.9217 -43.0968 37.8893 NA 1 DT5 -0.434000 + 22 H3 41.3315 -43.6375 37.1411 H 1 DT5 0.342000 + 23 C2 40.0768 -42.0487 37.6302 C 1 DT5 0.567700 + 24 O2 39.8693 -41.7854 36.4611 O 1 DT5 -0.588100 + 25 C3' 37.7311 -38.3792 37.6998 CT 1 DT5 0.071300 + 26 H3' 37.9012 -37.6393 36.9176 H1 1 DT5 0.098500 + 27 C2' 39.0773 -39.0816 38.1188 CT 1 DT5 -0.085400 + 28 H2'1 39.6339 -39.1340 37.1831 HC 1 DT5 0.071800 + 29 H2'2 39.6585 -38.5818 38.8936 HC 1 DT5 0.071800 + 30 O3' 37.1557 -37.7482 38.8380 OS 1 DT5 -0.523200 + 31 P 37.1922 -36.1696 38.9586 P 2 DA 1.165900 + 32 O1P 36.0561 -35.6291 38.2311 O2 2 DA -0.776100 + 33 O2P 38.5205 -35.7455 38.5171 O2 2 DA -0.776100 + 34 O5' 37.0621 -35.7322 40.5125 OS 2 DA -0.495400 + 35 C5' 35.9274 -36.0845 41.2804 CI 2 DA -0.006900 + 36 H5'1 35.7847 -37.1470 41.4777 H1 2 DA 0.075400 + 37 H5'2 35.1291 -35.6399 40.6862 H1 2 DA 0.075400 + 38 C4' 35.8006 -35.3707 42.6481 CT 2 DA 0.162900 + 39 H4' 34.7921 -35.5608 43.0154 H1 2 DA 0.117600 + 40 O4' 36.8763 -35.7507 43.5263 OS 2 DA -0.369100 + 41 C1' 36.9198 -34.7086 44.4372 CT 2 DA 0.043100 + 42 H1' 36.0637 -34.7329 45.1114 H2 2 DA 0.183800 + 43 N9 38.0105 -34.7655 45.4495 N* 2 DA -0.026800 + 44 C8 39.3741 -34.8020 45.2800 CK 2 DA 0.160700 + 45 H8 39.7996 -34.9678 44.3013 H5 2 DA 0.187700 + 46 N7 40.0476 -34.5339 46.3582 NB 2 DA -0.617500 + 47 C5 39.0760 -34.3366 47.3542 CB 2 DA 0.072500 + 48 C6 39.1532 -34.0431 48.7568 CA 2 DA 0.689700 + 49 N6 40.2788 -33.9532 49.5632 N2 2 DA -0.912300 + 50 H61 40.1220 -33.8168 50.5516 H 2 DA 0.416700 + 51 H62 41.1625 -34.0712 49.0887 H 2 DA 0.416700 + 52 N1 38.0492 -33.8654 49.4121 NC 2 DA -0.762400 + 53 C2 36.8982 -34.0025 48.7702 CQ 2 DA 0.571600 + 54 H2 35.9888 -33.7857 49.3109 H5 2 DA 0.059800 + 55 N3 36.6542 -34.3492 47.5192 NC 2 DA -0.741700 + 56 C4 37.8430 -34.4932 46.8267 CB 2 DA 0.380000 + 57 C3' 35.9236 -33.8146 42.5623 CT 2 DA 0.071300 + 58 H3' 36.3382 -33.4778 41.6122 H1 2 DA 0.098500 + 59 C2' 36.8631 -33.3487 43.6860 CT 2 DA -0.085400 + 60 H2'1 37.8137 -33.0487 43.2449 HC 2 DA 0.071800 + 61 H2'2 36.4604 -32.6238 44.3934 HC 2 DA 0.071800 + 62 O3' 34.5725 -33.3412 42.8287 OS 2 DA -0.523200 + 63 P 34.1883 -31.7052 42.7684 P 3 DT 1.165900 + 64 O1P 32.7080 -31.6305 42.4812 O2 3 DT -0.776100 + 65 O2P 35.1498 -30.9738 41.8696 O2 3 DT -0.776100 + 66 O5' 34.4416 -31.2256 44.3061 OS 3 DT -0.495400 + 67 C5' 33.6354 -31.7106 45.3769 CI 3 DT -0.006900 + 68 H5'1 33.7064 -32.7842 45.5510 H1 3 DT 0.075400 + 69 H5'2 32.5834 -31.5588 45.1354 H1 3 DT 0.075400 + 70 C4' 33.8069 -30.9532 46.7540 CT 3 DT 0.162900 + 71 H4' 33.0223 -31.3607 47.3915 H1 3 DT 0.117600 + 72 O4' 35.0177 -31.1829 47.3634 OS 3 DT -0.369100 + 73 C1' 35.1458 -30.2645 48.3828 CT 3 DT 0.068000 + 74 H1' 34.5342 -30.5316 49.2446 H2 3 DT 0.180400 + 75 N1 36.5272 -30.0627 48.8991 N* 3 DT -0.023900 + 76 C6 37.5659 -30.0586 47.9814 CM 3 DT -0.220900 + 77 H6 37.4689 -30.4240 46.9697 H4 3 DT 0.260700 + 78 C5 38.6931 -29.3119 48.2854 CM 3 DT 0.002500 + 79 C7 39.9400 -29.3066 47.3773 CT 3 DT -0.226900 + 80 H71 40.0858 -28.2796 47.0426 HC 3 DT 0.077000 + 81 H72 40.7569 -29.6608 48.0060 HC 3 DT 0.077000 + 82 H73 39.7716 -30.0378 46.5867 HC 3 DT 0.077000 + 83 C4 38.7675 -28.6051 49.5660 C 3 DT 0.519400 + 84 O4 39.7160 -27.8841 49.9703 O 3 DT -0.556300 + 85 N3 37.7382 -28.8461 50.4368 NA 3 DT -0.434000 + 86 H3 37.6254 -28.2855 51.2693 H 3 DT 0.342000 + 87 C2 36.6545 -29.6231 50.2092 C 3 DT 0.567700 + 88 O2 35.8060 -29.6926 51.0534 O 3 DT -0.588100 + 89 C3' 33.5990 -29.4456 46.6526 CT 3 DT 0.071300 + 90 H3' 33.6722 -29.1483 45.6064 H1 3 DT 0.098500 + 91 C2' 34.6441 -29.0391 47.6828 CT 3 DT -0.085400 + 92 H2'1 35.4203 -28.4494 47.1951 HC 3 DT 0.071800 + 93 H2'2 34.1820 -28.3562 48.3957 HC 3 DT 0.071800 + 94 O3' 32.2654 -29.1513 47.1500 OS 3 DT -0.523200 + 95 P 31.6185 -27.6171 47.0974 P 4 DC 1.165900 + 96 O1P 30.1477 -27.8250 47.0080 O2 4 DC -0.776100 + 97 O2P 32.3108 -26.8571 46.0432 O2 4 DC -0.776100 + 98 O5' 31.8862 -26.8727 48.4360 OS 4 DC -0.495400 + 99 C5' 31.5092 -27.4769 49.6860 CI 4 DC -0.006900 + 100 H5'1 31.9970 -28.4516 49.6841 H1 4 DC 0.075400 + 101 H5'2 30.4225 -27.5373 49.6277 H1 4 DC 0.075400 + 102 C4' 31.8259 -26.7521 51.0251 CT 4 DC 0.162900 + 103 H4' 31.5896 -27.4863 51.7954 H1 4 DC 0.117600 + 104 O4' 33.1790 -26.4570 51.1142 OS 4 DC -0.369100 + 105 C1' 33.3701 -25.4058 52.0243 CT 4 DC -0.011600 + 106 H1' 33.1116 -25.6571 53.0529 H2 4 DC 0.196300 + 107 N1 34.7506 -24.8295 51.9495 N* 4 DC -0.033900 + 108 C6 35.5150 -24.8505 50.7992 CM 4 DC -0.018300 + 109 H6 35.0532 -25.2445 49.9059 H4 4 DC 0.229300 + 110 C5 36.6376 -24.1535 50.7653 CM 4 DC -0.522200 + 111 H5 37.2553 -24.0881 49.8818 HA 4 DC 0.186300 + 112 C4 37.0846 -23.5699 52.0179 CA 4 DC 0.843900 + 113 N4 38.1529 -22.8337 51.9390 N2 4 DC -0.977300 + 114 H41 38.4383 -22.4209 52.8155 H 4 DC 0.431400 + 115 H42 38.7414 -22.8233 51.1182 H 4 DC 0.431400 + 116 N3 36.4074 -23.6403 53.1688 NC 4 DC -0.774800 + 117 C2 35.2489 -24.2829 53.1347 C 4 DC 0.795900 + 118 O2 34.6763 -24.2863 54.1685 O 4 DC -0.654800 + 119 C3' 31.1625 -25.3976 51.3722 CT 4 DC 0.071300 + 120 H3' 30.5184 -24.9958 50.5900 H1 4 DC 0.098500 + 121 C2' 32.3282 -24.4569 51.6109 CT 4 DC -0.085400 + 122 H2'1 32.6530 -24.0358 50.6594 HC 4 DC 0.071800 + 123 H2'2 32.0069 -23.6503 52.2698 HC 4 DC 0.071800 + 124 O3' 30.4037 -25.4505 52.5685 OS 4 DC -0.523200 + 125 P 29.4762 -24.3798 53.1583 P 5 DC 1.165900 + 126 O1P 28.3931 -25.2161 53.7025 O2 5 DC -0.776100 + 127 O2P 29.1924 -23.3381 52.1092 O2 5 DC -0.776100 + 128 O5' 30.4592 -23.7232 54.3107 OS 5 DC -0.495400 + 129 C5' 30.4856 -24.3760 55.5965 CI 5 DC -0.006900 + 130 H5'1 31.2546 -25.1479 55.5646 H1 5 DC 0.075400 + 131 H5'2 29.4836 -24.7516 55.8038 H1 5 DC 0.075400 + 132 C4' 30.7619 -23.4395 56.7466 CT 5 DC 0.162900 + 133 H4' 30.6042 -24.0085 57.6629 H1 5 DC 0.117600 + 134 O4' 32.1067 -23.0286 56.6254 OS 5 DC -0.369100 + 135 C1' 32.0856 -21.6329 56.5406 CT 5 DC -0.011600 + 136 H1' 32.3846 -21.2634 57.5215 H2 5 DC 0.196300 + 137 N1 33.1520 -21.0564 55.5551 N* 5 DC -0.033900 + 138 C6 33.1230 -21.4756 54.2582 CM 5 DC -0.018300 + 139 H6 32.4438 -22.2816 54.0224 H4 5 DC 0.229300 + 140 C5 33.9738 -21.0174 53.3278 CM 5 DC -0.522200 + 141 H5 33.8879 -21.3841 52.3155 HA 5 DC 0.186300 + 142 C4 34.8338 -19.9616 53.8044 CA 5 DC 0.843900 + 143 N4 35.6875 -19.5029 52.9710 N2 5 DC -0.977300 + 144 H41 36.0964 -18.6282 53.2674 H 5 DC 0.431400 + 145 H42 35.7918 -19.9455 52.0692 H 5 DC 0.431400 + 146 N3 34.9227 -19.4945 55.0643 NC 5 DC -0.774800 + 147 C2 33.9985 -19.9943 55.9000 C 5 DC 0.795900 + 148 O2 33.9230 -19.5498 57.0690 O 5 DC -0.654800 + 149 C3' 29.8392 -22.2883 56.8786 CT 5 DC 0.071300 + 150 H3' 28.8925 -22.4906 56.3776 H1 5 DC 0.098500 + 151 C2' 30.6321 -21.2575 56.1344 CT 5 DC -0.085400 + 152 H2'1 30.4282 -21.3491 55.0676 HC 5 DC 0.071800 + 153 H2'2 30.3479 -20.2447 56.4199 HC 5 DC 0.071800 + 154 O3' 29.6535 -21.9502 58.2527 OS 5 DC -0.523200 + 155 P 28.2304 -21.5849 58.8576 P 6 DC 1.165900 + 156 O1P 27.7003 -22.7560 59.5876 O2 6 DC -0.776100 + 157 O2P 27.4576 -20.8058 57.8601 O2 6 DC -0.776100 + 158 O5' 28.6662 -20.6656 60.0210 OS 6 DC -0.495400 + 159 C5' 29.1235 -19.3495 59.7656 CI 6 DC -0.006900 + 160 H5'1 28.4127 -18.7450 59.2022 H1 6 DC 0.075400 + 161 H5'2 30.0956 -19.2659 59.2796 H1 6 DC 0.075400 + 162 C4' 29.3149 -18.7156 61.1725 CT 6 DC 0.162900 + 163 H4' 30.1175 -19.2780 61.6497 H1 6 DC 0.117600 + 164 O4' 29.7111 -17.3198 60.9475 OS 6 DC -0.369100 + 165 C1' 29.2139 -16.6108 61.9909 CT 6 DC -0.011600 + 166 H1' 29.5819 -16.9450 62.9609 H2 6 DC 0.196300 + 167 N1 29.3693 -15.1535 61.6531 N* 6 DC -0.033900 + 168 C6 28.5032 -14.5860 60.6768 CM 6 DC -0.018300 + 169 H6 27.9605 -15.2224 59.9935 H4 6 DC 0.229300 + 170 C5 28.3696 -13.2326 60.5531 CM 6 DC -0.522200 + 171 H5 27.6443 -12.8568 59.8466 HA 6 DC 0.186300 + 172 C4 29.0777 -12.4061 61.4920 CA 6 DC 0.843900 + 173 N4 29.0165 -11.0993 61.5256 N2 6 DC -0.977300 + 174 H41 29.6322 -10.6463 62.1858 H 6 DC 0.431400 + 175 H42 28.5305 -10.6262 60.7772 H 6 DC 0.431400 + 176 N3 29.9730 -12.9359 62.3618 NC 6 DC -0.774800 + 177 C2 30.0873 -14.2944 62.4901 C 6 DC 0.795900 + 178 O2 30.7374 -14.7482 63.4300 O 6 DC -0.654800 + 179 C3' 28.0560 -18.6529 62.0269 CT 6 DC 0.071300 + 180 H3' 27.2476 -19.1208 61.4652 H1 6 DC 0.098500 + 181 C2' 27.7899 -17.1877 62.1136 CT 6 DC -0.085400 + 182 H2'1 27.2041 -16.7737 61.2929 HC 6 DC 0.071800 + 183 H2'2 27.3278 -16.8091 63.0253 HC 6 DC 0.071800 + 184 O3' 28.2325 -19.1972 63.3348 OS 6 DC -0.523200 + 185 P 27.0876 -19.1597 64.4727 P 7 DA 1.165900 + 186 O1P 27.3307 -20.2832 65.3629 O2 7 DA -0.776100 + 187 O2P 25.7572 -19.0138 63.8458 O2 7 DA -0.776100 + 188 O5' 27.4265 -17.8155 65.2754 OS 7 DA -0.495400 + 189 C5' 28.6111 -17.6372 65.9819 CI 7 DA -0.006900 + 190 H5'1 29.5114 -17.8515 65.4061 H1 7 DA 0.075400 + 191 H5'2 28.5604 -18.3919 66.7666 H1 7 DA 0.075400 + 192 C4' 28.7494 -16.2820 66.5964 CT 7 DA 0.162900 + 193 H4' 29.6708 -16.2843 67.1787 H1 7 DA 0.117600 + 194 O4' 28.6813 -15.1255 65.7861 OS 7 DA -0.369100 + 195 C1' 28.7187 -14.0735 66.7134 CT 7 DA 0.043100 + 196 H1' 29.7254 -13.7619 66.9920 H2 7 DA 0.183800 + 197 N9 28.1327 -12.8483 66.0897 N* 7 DA -0.026800 + 198 C8 27.1523 -12.6986 65.1786 CK 7 DA 0.160700 + 199 H8 26.4992 -13.4751 64.8084 H5 7 DA 0.187700 + 200 N7 26.9843 -11.4006 64.9771 NB 7 DA -0.617500 + 201 C5 27.7989 -10.6902 65.8303 CB 7 DA 0.072500 + 202 C6 28.0467 -9.3831 66.2166 CA 7 DA 0.689700 + 203 N6 27.3631 -8.2710 65.8472 N2 7 DA -0.912300 + 204 H61 27.7245 -7.4503 66.3119 H 7 DA 0.416700 + 205 H62 26.5985 -8.4347 65.2079 H 7 DA 0.416700 + 206 N1 28.9231 -9.0540 67.1326 NC 7 DA -0.762400 + 207 C2 29.5767 -10.0516 67.7352 CQ 7 DA 0.571600 + 208 H2 30.1869 -9.6323 68.5215 H5 7 DA 0.059800 + 209 N3 29.4001 -11.3205 67.5205 NC 7 DA -0.741700 + 210 C4 28.4851 -11.6123 66.5374 CB 7 DA 0.380000 + 211 C3' 27.5546 -16.0136 67.6257 CT 7 DA 0.071300 + 212 H3' 26.5429 -16.1339 67.2383 H1 7 DA 0.098500 + 213 C2' 27.8978 -14.5516 67.9475 CT 7 DA -0.085400 + 214 H2'1 27.0455 -13.9333 68.2291 HC 7 DA 0.071800 + 215 H2'2 28.5648 -14.4705 68.8057 HC 7 DA 0.071800 + 216 O3' 27.7512 -16.8263 68.8360 OS 7 DA -0.523200 + 217 P 26.8209 -16.6522 70.0932 P 8 DC 1.165900 + 218 O1P 27.1003 -17.7408 71.0299 O2 8 DC -0.776100 + 219 O2P 25.4033 -16.6054 69.6139 O2 8 DC -0.776100 + 220 O5' 27.1062 -15.2710 70.8451 OS 8 DC -0.495400 + 221 C5' 28.3576 -15.0592 71.3676 CI 8 DC -0.006900 + 222 H5'1 29.1267 -15.2286 70.6140 H1 8 DC 0.075400 + 223 H5'2 28.6151 -15.7067 72.2057 H1 8 DC 0.075400 + 224 C4' 28.5045 -13.5576 71.7318 CT 8 DC 0.162900 + 225 H4' 29.5318 -13.3859 72.0534 H1 8 DC 0.117600 + 226 O4' 28.4325 -12.5548 70.7488 OS 8 DC -0.369100 + 227 C1' 28.3537 -11.3105 71.4465 CT 8 DC -0.011600 + 228 H1' 29.3328 -10.9631 71.7763 H2 8 DC 0.196300 + 229 N1 27.6956 -10.1824 70.7021 N* 8 DC -0.033900 + 230 C6 26.8549 -10.4935 69.6458 CM 8 DC -0.018300 + 231 H6 26.7913 -11.5451 69.4081 H4 8 DC 0.229300 + 232 C5 26.1954 -9.5514 68.9110 CM 8 DC -0.522200 + 233 H5 25.7479 -9.7677 67.9522 HA 8 DC 0.186300 + 234 C4 26.4138 -8.2077 69.3319 CA 8 DC 0.843900 + 235 N4 25.7816 -7.1868 68.7986 N2 8 DC -0.977300 + 236 H41 26.0425 -6.2922 69.1881 H 8 DC 0.431400 + 237 H42 25.0532 -7.2889 68.1064 H 8 DC 0.431400 + 238 N3 27.3957 -7.8733 70.2123 NC 8 DC -0.774800 + 239 C2 28.0256 -8.8622 70.8981 C 8 DC 0.795900 + 240 O2 28.8267 -8.5105 71.8277 O 8 DC -0.654800 + 241 C3' 27.6873 -13.0146 72.9481 CT 8 DC 0.071300 + 242 H3' 26.8022 -13.6097 73.1731 H1 8 DC 0.098500 + 243 C2' 27.3817 -11.5393 72.5881 CT 8 DC -0.085400 + 244 H2'1 26.3214 -11.4155 72.3680 HC 8 DC 0.071800 + 245 H2'2 27.5644 -10.7382 73.3044 HC 8 DC 0.071800 + 246 O3' 28.4923 -13.0060 74.1445 OS 8 DC -0.523200 + 247 P 27.9497 -12.7927 75.6018 P 9 DT 1.165900 + 248 O1P 28.8481 -13.4633 76.5532 O2 9 DT -0.776100 + 249 O2P 26.5080 -13.1433 75.6345 O2 9 DT -0.776100 + 250 O5' 28.0762 -11.2536 75.9053 OS 9 DT -0.495400 + 251 C5' 29.3755 -10.6688 76.1334 CI 9 DT -0.006900 + 252 H5'1 30.0849 -10.8736 75.3316 H1 9 DT 0.075400 + 253 H5'2 29.8395 -11.2475 76.9321 H1 9 DT 0.075400 + 254 C4' 29.3256 -9.2023 76.5049 CT 9 DT 0.162900 + 255 H4' 30.3398 -8.8051 76.4641 H1 9 DT 0.117600 + 256 O4' 28.6715 -8.5249 75.4430 OS 9 DT -0.369100 + 257 C1' 27.8372 -7.5635 76.0587 CT 9 DT 0.068000 + 258 H1' 28.5116 -6.7172 76.1890 H2 9 DT 0.180400 + 259 N1 26.8396 -7.0875 75.1026 N* 9 DT -0.023900 + 260 C6 26.1381 -7.9546 74.2385 CM 9 DT -0.220900 + 261 H6 26.4096 -8.9920 74.3669 H4 9 DT 0.260700 + 262 C5 25.1253 -7.4577 73.4459 CM 9 DT 0.002500 + 263 C7 24.3901 -8.3595 72.4444 CT 9 DT -0.226900 + 264 H71 24.6000 -8.0364 71.4247 HC 9 DT 0.077000 + 265 H72 24.6339 -9.3988 72.6649 HC 9 DT 0.077000 + 266 H73 23.3131 -8.1931 72.4673 HC 9 DT 0.077000 + 267 C4 24.8211 -6.0150 73.4492 C 9 DT 0.519400 + 268 O4 23.9924 -5.5142 72.6979 O 9 DT -0.556300 + 269 N3 25.5087 -5.2359 74.4415 NA 9 DT -0.434000 + 270 H3 25.3920 -4.2343 74.3851 H 9 DT 0.342000 + 271 C2 26.3855 -5.7689 75.3321 C 9 DT 0.567700 + 272 O2 26.8850 -4.9932 76.2136 O 9 DT -0.588100 + 273 C3' 28.5322 -8.8693 77.8363 CT 9 DT 0.071300 + 274 H3' 28.2304 -9.7452 78.4107 H1 9 DT 0.098500 + 275 C2' 27.2949 -8.1441 77.3469 CT 9 DT -0.085400 + 276 H2'1 26.5973 -8.9002 76.9866 HC 9 DT 0.071800 + 277 H2'2 26.8644 -7.3107 77.9020 HC 9 DT 0.071800 + 278 O3' 29.2460 -7.9577 78.6046 OS 9 DT -0.523200 + 279 P 28.9208 -7.7112 80.1842 P 10 DA 1.165900 + 280 O1P 30.1560 -7.5564 81.0036 O2 10 DA -0.776100 + 281 O2P 27.8758 -8.6388 80.6068 O2 10 DA -0.776100 + 282 O5' 28.2184 -6.2351 80.1068 OS 10 DA -0.495400 + 283 C5' 28.8768 -5.1998 79.3552 CI 10 DA -0.006900 + 284 H5'1 28.6279 -5.2551 78.2954 H1 10 DA 0.075400 + 285 H5'2 29.9516 -5.3052 79.5031 H1 10 DA 0.075400 + 286 C4' 28.5670 -3.7145 79.7647 CT 10 DA 0.162900 + 287 H4' 29.0470 -3.0350 79.0604 H1 10 DA 0.117600 + 288 O4' 27.2097 -3.4726 79.6539 OS 10 DA -0.369100 + 289 C1' 26.9942 -2.4239 80.5745 CT 10 DA 0.043100 + 290 H1' 27.3016 -1.4938 80.0965 H2 10 DA 0.183800 + 291 N9 25.5300 -2.3061 80.7790 N* 10 DA -0.026800 + 292 C8 24.5522 -3.2864 80.5878 CK 10 DA 0.160700 + 293 H8 24.8339 -4.2805 80.2734 H5 10 DA 0.187700 + 294 N7 23.2634 -2.8373 80.8276 NB 10 DA -0.617500 + 295 C5 23.5373 -1.5254 81.2751 CB 10 DA 0.072500 + 296 C6 22.7005 -0.4929 81.7379 CA 10 DA 0.689700 + 297 N6 21.4097 -0.6186 81.9497 N2 10 DA -0.912300 + 298 H61 21.0287 0.2265 82.3506 H 10 DA 0.416700 + 299 H62 20.8914 -1.3546 81.4918 H 10 DA 0.416700 + 300 N1 23.0966 0.6921 82.1708 NC 10 DA -0.762400 + 301 C2 24.4199 0.8706 82.2023 CQ 10 DA 0.571600 + 302 H2 24.7385 1.8597 82.4968 H5 10 DA 0.059800 + 303 N3 25.4012 0.0253 81.7135 NC 10 DA -0.741700 + 304 C4 24.8769 -1.2040 81.3016 CB 10 DA 0.380000 + 305 C3' 29.0237 -3.3749 81.1837 CT 10 DA 0.071300 + 306 H3' 29.2681 -4.2919 81.7199 H1 10 DA 0.098500 + 307 C2' 27.8029 -2.7110 81.7795 CT 10 DA -0.085400 + 308 H2'1 27.1901 -3.3338 82.4312 HC 10 DA 0.071800 + 309 H2'2 28.0963 -1.7572 82.2180 HC 10 DA 0.071800 + 310 O3' 30.1284 -2.4283 81.2232 OS 10 DA -0.523200 + 311 P 31.1259 -2.1571 82.3959 P 11 DC 1.165900 + 312 O1P 32.3693 -1.7429 81.7703 O2 11 DC -0.776100 + 313 O2P 31.1754 -3.4104 83.1637 O2 11 DC -0.776100 + 314 O5' 30.6209 -1.0659 83.4241 OS 11 DC -0.495400 + 315 C5' 30.9134 0.3572 83.2000 CI 11 DC -0.006900 + 316 H5'1 30.4971 0.6738 82.2437 H1 11 DC 0.075400 + 317 H5'2 31.9795 0.5680 83.2833 H1 11 DC 0.075400 + 318 C4' 30.2704 1.2387 84.2964 CT 11 DC 0.162900 + 319 H4' 30.6375 2.2648 84.3155 H1 11 DC 0.117600 + 320 O4' 28.9422 1.3751 83.9940 OS 11 DC -0.369100 + 321 C1' 28.2526 1.4261 85.2022 CT 11 DC -0.011600 + 322 H1' 28.4722 2.3894 85.6627 H2 11 DC 0.196300 + 323 N1 26.7393 1.3285 85.1313 N* 11 DC -0.033900 + 324 C6 26.0528 0.1476 85.2433 CM 11 DC -0.018300 + 325 H6 26.6255 -0.7679 85.2345 H4 11 DC 0.229300 + 326 C5 24.7542 0.1236 85.5218 CM 11 DC -0.522200 + 327 H5 24.2840 -0.8338 85.6908 HA 11 DC 0.186300 + 328 C4 24.0701 1.3629 85.6896 CA 11 DC 0.843900 + 329 N4 22.7725 1.3954 85.8735 N2 11 DC -0.977300 + 330 H41 22.3895 2.1073 86.4790 H 11 DC 0.431400 + 331 H42 22.2855 0.5243 85.7178 H 11 DC 0.431400 + 332 N3 24.6603 2.5547 85.5551 NC 11 DC -0.774800 + 333 C2 25.9787 2.5122 85.2325 C 11 DC 0.795900 + 334 O2 26.4796 3.5969 84.9784 O 11 DC -0.654800 + 335 C3' 30.3887 0.7280 85.7091 CT 11 DC 0.071300 + 336 H3' 31.1059 -0.0921 85.7409 H1 11 DC 0.098500 + 337 C2' 28.9002 0.3148 85.9347 CT 11 DC -0.085400 + 338 H2'1 28.7421 -0.5894 85.3468 HC 11 DC 0.071800 + 339 H2'2 28.5847 0.1178 86.9592 HC 11 DC 0.071800 + 340 O3' 30.6353 1.8286 86.5378 OS 11 DC -0.523200 + 341 P 30.9790 1.6407 88.1112 P 12 DC 1.165900 + 342 O1P 32.3764 2.0325 88.4590 O2 12 DC -0.776100 + 343 O2P 30.3688 0.3932 88.6300 O2 12 DC -0.776100 + 344 O5' 30.0347 2.8395 88.5583 OS 12 DC -0.495400 + 345 C5' 30.4620 4.1427 88.1737 CI 12 DC -0.006900 + 346 H5'1 30.5098 4.2555 87.0906 H1 12 DC 0.075400 + 347 H5'2 31.3441 4.3361 88.7840 H1 12 DC 0.075400 + 348 C4' 29.3863 5.2368 88.5172 CT 12 DC 0.162900 + 349 H4' 29.5814 6.1454 87.9474 H1 12 DC 0.117600 + 350 O4' 28.1080 4.7907 88.0854 OS 12 DC -0.369100 + 351 C1' 27.1419 4.7580 89.1649 CT 12 DC -0.011600 + 352 H1' 26.5471 5.6714 89.1656 H2 12 DC 0.196300 + 353 N1 26.1988 3.6270 89.0535 N* 12 DC -0.033900 + 354 C6 26.6938 2.4492 88.5434 CM 12 DC -0.018300 + 355 H6 27.7007 2.3924 88.1570 H4 12 DC 0.229300 + 356 C5 25.9008 1.3022 88.5070 CM 12 DC -0.522200 + 357 H5 26.3263 0.3710 88.1630 HA 12 DC 0.186300 + 358 C4 24.5563 1.4711 88.9764 CA 12 DC 0.843900 + 359 N4 23.7162 0.4705 89.0403 N2 12 DC -0.977300 + 360 H41 22.7845 0.6645 89.3786 H 12 DC 0.431400 + 361 H42 24.0675 -0.3575 88.5808 H 12 DC 0.431400 + 362 N3 24.0362 2.6296 89.3485 NC 12 DC -0.774800 + 363 C2 24.8167 3.7248 89.4372 C 12 DC 0.795900 + 364 O2 24.3644 4.7715 89.9075 O 12 DC -0.654800 + 365 C3' 29.3367 5.4364 90.0396 CT 12 DC 0.071300 + 366 H3' 30.1959 4.9469 90.4981 H1 12 DC 0.098500 + 367 C2' 28.0836 4.6942 90.4058 CT 12 DC -0.085400 + 368 H2'1 28.2555 3.6413 90.6292 HC 12 DC 0.071800 + 369 H2'2 27.6067 5.1906 91.2509 HC 12 DC 0.071800 + 370 O3' 29.0868 6.7863 90.4531 OS 12 DC -0.523200 + 371 P 30.2181 7.9189 90.2830 P 13 DG 1.165900 + 372 O1P 30.4624 8.2296 88.8438 O2 13 DG -0.776100 + 373 O2P 31.3807 7.5594 91.1205 O2 13 DG -0.776100 + 374 O5' 29.4579 9.1323 90.9697 OS 13 DG -0.495400 + 375 C5' 28.7181 10.1216 90.2264 CI 13 DG -0.006900 + 376 H5'1 27.9772 9.4817 89.7471 H1 13 DG 0.075400 + 377 H5'2 29.3439 10.5872 89.4651 H1 13 DG 0.075400 + 378 C4' 28.0086 11.2187 91.0443 CT 13 DG 0.162900 + 379 H4' 27.4473 11.8850 90.3892 H1 13 DG 0.117600 + 380 O4' 27.1613 10.6203 91.9385 OS 13 DG -0.369100 + 381 C1' 27.1494 11.5824 93.0281 CT 13 DG 0.035800 + 382 H1' 26.5776 12.4602 92.7271 H2 13 DG 0.174600 + 383 N9 26.4132 11.0484 94.1695 N* 13 DG 0.057700 + 384 C8 26.6500 9.9242 94.9261 CK 13 DG 0.073600 + 385 H8 27.5470 9.3299 94.8332 H5 13 DG 0.199700 + 386 N7 25.8808 9.7620 95.9246 NB 13 DG -0.572500 + 387 C5 24.9594 10.8334 95.8238 CB 13 DG 0.199100 + 388 C6 23.9183 11.3509 96.6953 C 13 DG 0.491800 + 389 O6 23.5608 10.7915 97.7316 O 13 DG -0.569900 + 390 N1 23.3602 12.5273 96.2753 NA 13 DG -0.505300 + 391 H1 22.5400 12.8614 96.7608 H 13 DG 0.352000 + 392 C2 23.7971 13.2334 95.2316 CA 13 DG 0.743200 + 393 N2 23.0707 14.2665 94.7986 N2 13 DG -0.923000 + 394 H21 22.2487 14.5270 95.3245 H 13 DG 0.423500 + 395 H22 23.3385 14.6113 93.8878 H 13 DG 0.423500 + 396 N3 24.6485 12.7807 94.3551 NC 13 DG -0.663600 + 397 C4 25.2601 11.5954 94.6949 CB 13 DG 0.181400 + 398 C3' 28.9902 12.0902 91.8098 CT 13 DG 0.071300 + 399 H3' 30.0100 11.7089 91.7575 H1 13 DG 0.098500 + 400 C2' 28.5516 11.9297 93.3036 CT 13 DG -0.085400 + 401 H2'1 29.0970 11.1499 93.8351 HC 13 DG 0.071800 + 402 H2'2 28.5607 12.8811 93.8354 HC 13 DG 0.071800 + 403 O3' 28.8251 13.4255 91.1934 OS 13 DG -0.523200 + 404 P 29.4658 14.7101 91.6914 P 14 DA 1.165900 + 405 O1P 29.4934 15.4600 90.4458 O2 14 DA -0.776100 + 406 O2P 30.7747 14.3143 92.3207 O2 14 DA -0.776100 + 407 O5' 28.5990 15.3288 92.7835 OS 14 DA -0.495400 + 408 C5' 27.2985 15.8919 92.5033 CI 14 DA -0.006900 + 409 H5'1 26.6724 15.0933 92.1053 H1 14 DA 0.075400 + 410 H5'2 27.4720 16.5427 91.6463 H1 14 DA 0.075400 + 411 C4' 26.6128 16.5858 93.6750 CT 14 DA 0.162900 + 412 H4' 25.7737 17.2117 93.3713 H1 14 DA 0.117600 + 413 O4' 26.0835 15.5632 94.6828 OS 14 DA -0.369100 + 414 C1' 25.6469 16.4254 95.6951 CT 14 DA 0.043100 + 415 H1' 24.8076 16.9983 95.3007 H2 14 DA 0.183800 + 416 N9 25.2969 15.7726 96.9917 N* 14 DA -0.026800 + 417 C8 25.9447 14.7125 97.6286 CK 14 DA 0.160700 + 418 H8 26.6399 14.1078 97.0651 H5 14 DA 0.187700 + 419 N7 25.7806 14.6484 98.8900 NB 14 DA -0.617500 + 420 C5 24.8669 15.6953 99.0813 CB 14 DA 0.072500 + 421 C6 24.1181 16.0113 100.2814 CA 14 DA 0.689700 + 422 N6 24.1211 15.4005 101.4663 N2 14 DA -0.912300 + 423 H61 23.5177 15.7614 102.1913 H 14 DA 0.416700 + 424 H62 24.6556 14.5460 101.5322 H 14 DA 0.416700 + 425 N1 23.1333 16.9420 100.1515 NC 14 DA -0.762400 + 426 C2 22.9616 17.5392 98.9663 CQ 14 DA 0.571600 + 427 H2 22.1383 18.2323 98.8753 H5 14 DA 0.059800 + 428 N3 23.5713 17.3178 97.8398 NC 14 DA -0.741700 + 429 C4 24.4790 16.3012 97.9484 CB 14 DA 0.380000 + 430 C3' 27.4429 17.5571 94.5547 CT 14 DA 0.071300 + 431 H3' 28.4531 17.1744 94.7001 H1 14 DA 0.098500 + 432 C2' 26.7252 17.5009 95.9084 CT 14 DA -0.085400 + 433 H2'1 27.3740 17.0891 96.6814 HC 14 DA 0.071800 + 434 H2'2 26.3177 18.4793 96.1628 HC 14 DA 0.071800 + 435 O3' 27.4054 18.7644 93.8016 OS 14 DA -0.523200 + 436 P 28.0763 20.0722 94.2954 P 15 DG 1.165900 + 437 O1P 28.2634 21.0083 93.1896 O2 15 DG -0.776100 + 438 O2P 29.3054 19.7164 95.0088 O2 15 DG -0.776100 + 439 O5' 27.0194 20.7110 95.3267 OS 15 DG -0.495400 + 440 C5' 25.6242 20.7733 95.1022 CI 15 DG -0.006900 + 441 H5'1 25.1894 19.8126 94.8264 H1 15 DG 0.075400 + 442 H5'2 25.3900 21.3759 94.2246 H1 15 DG 0.075400 + 443 C4' 24.7814 21.3614 96.2476 CT 15 DG 0.162900 + 444 H4' 23.7275 21.0954 96.1664 H1 15 DG 0.117600 + 445 O4' 25.2040 20.8954 97.5491 OS 15 DG -0.369100 + 446 C1' 24.7691 21.8451 98.4937 CT 15 DG 0.035800 + 447 H1' 23.6811 21.9043 98.4651 H2 15 DG 0.174600 + 448 N9 25.3628 21.6719 99.7852 N* 15 DG 0.057700 + 449 C8 26.6418 21.3468 100.0997 CK 15 DG 0.073600 + 450 H8 27.4273 21.3636 99.3588 H5 15 DG 0.199700 + 451 N7 26.8290 21.3898 101.3825 NB 15 DG -0.572500 + 452 C5 25.5708 21.6886 101.9555 CB 15 DG 0.199100 + 453 C6 25.1307 22.0207 103.2691 C 15 DG 0.491800 + 454 O6 25.7830 22.0748 104.3057 O 15 DG -0.569900 + 455 N1 23.7719 22.2819 103.4070 NA 15 DG -0.505300 + 456 H1 23.3881 22.6026 104.2845 H 15 DG 0.352000 + 457 C2 22.9387 22.2465 102.3328 CA 15 DG 0.743200 + 458 N2 21.6806 22.5242 102.5015 N2 15 DG -0.923000 + 459 H21 21.3449 22.6569 103.4448 H 15 DG 0.423500 + 460 H22 21.0455 22.6341 101.7239 H 15 DG 0.423500 + 461 N3 23.3110 22.1043 101.0333 NC 15 DG -0.663600 + 462 C4 24.6139 21.7343 100.9351 CB 15 DG 0.181400 + 463 C3' 24.9361 22.8849 96.3366 CT 15 DG 0.071300 + 464 H3' 25.7443 23.2034 95.6783 H1 15 DG 0.098500 + 465 C2' 25.2867 23.1078 97.8238 CT 15 DG -0.085400 + 466 H2'1 26.3738 23.1222 97.9008 HC 15 DG 0.071800 + 467 H2'2 24.8155 23.9968 98.2431 HC 15 DG 0.071800 + 468 O3' 23.6672 23.4257 96.0079 OS 15 DG -0.523200 + 469 P 23.3172 24.9266 95.9643 P 16 DA 1.165900 + 470 O1P 22.1032 25.0098 95.1623 O2 16 DA -0.776100 + 471 O2P 24.5610 25.5692 95.4715 O2 16 DA -0.776100 + 472 O5' 23.0581 25.3921 97.3941 OS 16 DA -0.495400 + 473 C5' 21.9870 24.8435 98.1177 CI 16 DA -0.006900 + 474 H5'1 22.2444 23.7942 98.2623 H1 16 DA 0.075400 + 475 H5'2 21.0857 24.8932 97.5067 H1 16 DA 0.075400 + 476 C4' 21.7689 25.4527 99.4279 CT 16 DA 0.162900 + 477 H4' 20.7980 25.0686 99.7408 H1 16 DA 0.117600 + 478 O4' 22.6832 25.0230 100.4250 OS 16 DA -0.369100 + 479 C1' 22.4600 25.9944 101.4372 CT 16 DA 0.043100 + 480 H1' 21.5252 25.8043 101.9645 H2 16 DA 0.183800 + 481 N9 23.4762 26.1135 102.4861 N* 16 DA -0.026800 + 482 C8 24.8199 25.9484 102.4663 CK 16 DA 0.160700 + 483 H8 25.2876 25.7090 101.5227 H5 16 DA 0.187700 + 484 N7 25.4411 26.1001 103.5839 NB 16 DA -0.617500 + 485 C5 24.3191 26.2552 104.4354 CB 16 DA 0.072500 + 486 C6 24.1352 26.5275 105.8232 CA 16 DA 0.689700 + 487 N6 25.0777 26.5510 106.7470 N2 16 DA -0.912300 + 488 H61 24.8933 26.7328 107.7232 H 16 DA 0.416700 + 489 H62 26.0111 26.3473 106.4193 H 16 DA 0.416700 + 490 N1 22.9218 26.8402 106.3100 NC 16 DA -0.762400 + 491 C2 21.8871 26.5614 105.5992 CQ 16 DA 0.571600 + 492 H2 20.9507 26.6566 106.1288 H5 16 DA 0.059800 + 493 N3 21.8766 26.2599 104.3154 NC 16 DA -0.741700 + 494 C4 23.1245 26.1975 103.7769 CB 16 DA 0.380000 + 495 C3' 21.5151 26.9239 99.4852 CT 16 DA 0.071300 + 496 H3' 21.9186 27.4612 98.6269 H1 16 DA 0.098500 + 497 C2' 22.2592 27.3537 100.7660 CT 16 DA -0.085400 + 498 H2'1 23.2208 27.7019 100.3888 HC 16 DA 0.071800 + 499 H2'2 21.7891 28.1193 101.3832 HC 16 DA 0.071800 + 500 O3' 20.1042 27.1995 99.6564 OS 16 DA -0.523200 + 501 P 19.4317 28.6798 99.7382 P 17 DT 1.165900 + 502 O1P 18.1385 28.6910 98.9908 O2 17 DT -0.776100 + 503 O2P 20.4953 29.5656 99.2985 O2 17 DT -0.776100 + 504 O5' 19.1674 28.9869 101.2931 OS 17 DT -0.495400 + 505 C5' 18.0707 28.4312 101.9538 CI 17 DT -0.006900 + 506 H5'1 18.1968 27.3496 101.9036 H1 17 DT 0.075400 + 507 H5'2 17.2318 28.6448 101.2915 H1 17 DT 0.075400 + 508 C4' 17.8137 28.9571 103.3650 CT 17 DT 0.162900 + 509 H4' 16.9211 28.4121 103.6720 H1 17 DT 0.117600 + 510 O4' 18.9355 28.6495 104.2102 OS 17 DT -0.369100 + 511 C1' 19.2759 29.8141 105.0143 CT 17 DT 0.068000 + 512 H1' 18.5901 29.6505 105.8455 H2 17 DT 0.180400 + 513 N1 20.7351 29.9205 105.3354 N* 17 DT -0.023900 + 514 C6 21.7068 29.7968 104.4046 CM 17 DT -0.220900 + 515 H6 21.3987 29.4417 103.4323 H4 17 DT 0.260700 + 516 C5 22.9678 30.0698 104.7829 CM 17 DT 0.002500 + 517 C7 24.0551 29.8964 103.7767 CT 17 DT -0.226900 + 518 H71 24.7998 30.6833 103.8966 HC 17 DT 0.077000 + 519 H72 24.5496 28.9639 104.0487 HC 17 DT 0.077000 + 520 H73 23.5447 29.8224 102.8164 HC 17 DT 0.077000 + 521 C4 23.3674 30.3091 106.2166 C 17 DT 0.519400 + 522 O4 24.4695 30.2695 106.7601 O 17 DT -0.556300 + 523 N3 22.3079 30.4689 107.0264 NA 17 DT -0.434000 + 524 H3 22.5540 30.7842 107.9539 H 17 DT 0.342000 + 525 C2 21.0090 30.3026 106.6699 C 17 DT 0.567700 + 526 O2 20.1715 30.4683 107.5582 O 17 DT -0.588100 + 527 C3' 17.6459 30.4383 103.3427 CT 17 DT 0.071300 + 528 H3' 17.7248 30.7843 102.3121 H1 17 DT 0.098500 + 529 C2' 18.8214 30.9959 104.2061 CT 17 DT -0.085400 + 530 H2'1 19.6139 31.1785 103.4805 HC 17 DT 0.071800 + 531 H2'2 18.6441 31.8122 104.9064 HC 17 DT 0.071800 + 532 O3' 16.3693 30.7327 103.8699 OS 17 DT -0.523200 + 533 P 15.7860 32.2570 103.9370 P 18 DA 1.165900 + 534 O1P 14.3228 32.1201 104.1274 O2 18 DA -0.776100 + 535 O2P 16.2051 33.1195 102.7966 O2 18 DA -0.776100 + 536 O5' 16.3495 32.9864 105.3122 OS 18 DA -0.495400 + 537 C5' 15.7238 32.6740 106.5924 CI 18 DA -0.006900 + 538 H5'1 15.7236 31.5988 106.7717 H1 18 DA 0.075400 + 539 H5'2 14.6715 32.9332 106.7088 H1 18 DA 0.075400 + 540 C4' 16.4949 33.2507 107.8284 CT 18 DA 0.162900 + 541 H4' 16.0999 32.7099 108.6885 H1 18 DA 0.117600 + 542 O4' 17.8750 32.9182 107.8324 OS 18 DA -0.369100 + 543 C1' 18.6189 34.0964 108.1605 CT 18 DA 0.043100 + 544 H1' 18.5990 34.1300 109.2498 H2 18 DA 0.183800 + 545 N9 19.9960 33.9840 107.6477 N* 18 DA -0.026800 + 546 C8 20.3785 33.8623 106.3382 CK 18 DA 0.160700 + 547 H8 19.7671 33.5447 105.5065 H5 18 DA 0.187700 + 548 N7 21.5949 34.1112 106.1009 NB 18 DA -0.617500 + 549 C5 22.0956 34.5455 107.3841 CB 18 DA 0.072500 + 550 C6 23.4021 35.0270 107.8029 CA 18 DA 0.689700 + 551 N6 24.4966 35.1387 107.0546 N2 18 DA -0.912300 + 552 H61 25.3562 35.4932 107.4490 H 18 DA 0.416700 + 553 H62 24.5147 34.7774 106.1116 H 18 DA 0.416700 + 554 N1 23.4969 35.4381 109.0548 NC 18 DA -0.762400 + 555 C2 22.4679 35.3568 109.8305 CQ 18 DA 0.571600 + 556 H2 22.5711 35.6844 110.8544 H5 18 DA 0.059800 + 557 N3 21.1908 34.8663 109.5703 NC 18 DA -0.741700 + 558 C4 21.1285 34.3925 108.3093 CB 18 DA 0.380000 + 559 C3' 16.3571 34.7312 107.9490 CT 18 DA 0.071300 + 560 H3' 15.5785 35.2033 107.3497 H1 18 DA 0.098500 + 561 C2' 17.7549 35.1624 107.4982 CT 18 DA -0.085400 + 562 H2'1 17.7828 35.0120 106.4190 HC 18 DA 0.071800 + 563 H2'2 17.8605 36.2141 107.7645 HC 18 DA 0.071800 + 564 O3' 16.1441 35.1375 109.2967 OS 18 DA -0.523200 + 565 P 14.6796 35.2020 110.0834 P 19 DT 1.165900 + 566 O1P 14.3494 33.8893 110.5907 O2 19 DT -0.776100 + 567 O2P 13.6886 35.9304 109.2370 O2 19 DT -0.776100 + 568 O5' 15.1120 36.1995 111.3300 OS 19 DT -0.495400 + 569 C5' 15.8020 35.7212 112.5391 CI 19 DT -0.006900 + 570 H5'1 16.8207 35.4461 112.2655 H1 19 DT 0.075400 + 571 H5'2 15.2786 34.8535 112.9405 H1 19 DT 0.075400 + 572 C4' 15.8020 36.7927 113.6554 CT 19 DT 0.162900 + 573 H4' 16.2745 36.3416 114.5280 H1 19 DT 0.117600 + 574 O4' 16.6020 37.9423 113.4215 OS 19 DT -0.369100 + 575 C1' 16.0976 38.8738 114.3580 CT 19 DT 0.068000 + 576 H1' 16.2179 38.4133 115.3386 H2 19 DT 0.180400 + 577 N1 16.6141 40.2506 114.3208 N* 19 DT -0.023900 + 578 C6 16.5334 40.9129 113.1339 CM 19 DT -0.220900 + 579 H6 16.2421 40.3944 112.2324 H4 19 DT 0.260700 + 580 C5 16.8838 42.2817 113.1164 CM 19 DT 0.002500 + 581 C7 16.7511 43.0228 111.8543 CT 19 DT -0.226900 + 582 H71 17.6705 43.5749 111.6593 HC 19 DT 0.077000 + 583 H72 16.5404 42.2974 111.0685 HC 19 DT 0.077000 + 584 H73 15.9946 43.8051 111.9172 HC 19 DT 0.077000 + 585 C4 17.4600 42.8932 114.3648 C 19 DT 0.519400 + 586 O4 17.8277 44.1037 114.5069 O 19 DT -0.556300 + 587 N3 17.4733 42.0927 115.5014 NA 19 DT -0.434000 + 588 H3 17.8472 42.5761 116.3055 H 19 DT 0.342000 + 589 C2 17.0280 40.7867 115.5478 C 19 DT 0.567700 + 590 O2 17.0720 40.1385 116.6082 O 19 DT -0.588100 + 591 C3' 14.4604 37.3322 114.1817 CT 19 DT 0.071300 + 592 H3' 13.6559 36.9597 113.5476 H1 19 DT 0.098500 + 593 C2' 14.5975 38.8122 114.1487 CT 19 DT -0.085400 + 594 H2'1 14.3719 39.2519 113.1771 HC 19 DT 0.071800 + 595 H2'2 14.0904 39.2834 114.9906 HC 19 DT 0.071800 + 596 O3' 14.1856 36.8989 115.5403 OS 19 DT -0.523200 + 597 P 12.6864 37.1001 116.1723 P 20 DC 1.165900 + 598 O1P 12.5473 36.0364 117.1224 O2 20 DC -0.776100 + 599 O2P 11.7465 37.3425 115.0211 O2 20 DC -0.776100 + 600 O5' 12.8372 38.4627 116.9913 OS 20 DC -0.495400 + 601 C5' 13.5273 38.6529 118.2423 CI 20 DC -0.006900 + 602 H5'1 14.4922 38.1843 118.0488 H1 20 DC 0.075400 + 603 H5'2 13.1217 38.0347 119.0432 H1 20 DC 0.075400 + 604 C4' 13.6488 40.0955 118.7074 CT 20 DC 0.162900 + 605 H4' 14.3780 40.1350 119.5166 H1 20 DC 0.117600 + 606 O4' 14.3424 41.0015 117.8200 OS 20 DC -0.369100 + 607 C1' 14.1000 42.3532 118.2728 CT 20 DC -0.011600 + 608 H1' 14.6459 42.3913 119.2155 H2 20 DC 0.196300 + 609 N1 14.3893 43.4408 117.3062 N* 20 DC -0.033900 + 610 C6 14.1664 43.2770 115.9254 CM 20 DC -0.018300 + 611 H6 13.6369 42.3739 115.6601 H4 20 DC 0.229300 + 612 C5 14.4429 44.2681 115.0768 CM 20 DC -0.522200 + 613 H5 14.2154 44.1650 114.0260 HA 20 DC 0.186300 + 614 C4 14.9532 45.5021 115.5885 CA 20 DC 0.843900 + 615 N4 15.5072 46.4314 114.7871 N2 20 DC -0.977300 + 616 H41 15.8443 47.3104 115.1529 H 20 DC 0.431400 + 617 H42 15.5121 46.3827 113.7783 H 20 DC 0.431400 + 618 N3 15.1326 45.6645 116.8510 NC 20 DC -0.774800 + 619 C2 14.8333 44.6937 117.7605 C 20 DC 0.795900 + 620 O2 15.0936 44.9160 118.9526 O 20 DC -0.654800 + 621 C3' 12.3823 40.8652 119.0811 CT 20 DC 0.071300 + 622 H3' 11.5137 40.4084 118.6068 H1 20 DC 0.098500 + 623 C2' 12.6309 42.2631 118.5437 CT 20 DC -0.085400 + 624 H2'1 12.1127 42.3652 117.5902 HC 20 DC 0.071800 + 625 H2'2 12.4456 43.0997 119.2175 HC 20 DC 0.071800 + 626 O3' 12.1791 40.9472 120.4748 OS 20 DC -0.523200 + 627 P 10.8459 41.5744 121.1273 P 21 DC 1.165900 + 628 O1P 10.2207 40.4843 121.9162 O2 21 DC -0.776100 + 629 O2P 9.9951 42.2256 120.0501 O2 21 DC -0.776100 + 630 O5' 11.2951 42.7278 122.1863 OS 21 DC -0.495400 + 631 C5' 12.1719 42.4965 123.2153 CI 21 DC -0.006900 + 632 H5'1 13.1640 42.1598 122.9144 H1 21 DC 0.075400 + 633 H5'2 11.7267 41.6517 123.7408 H1 21 DC 0.075400 + 634 C4' 12.4026 43.6750 124.2407 CT 21 DC 0.162900 + 635 H4' 13.1240 43.3305 124.9816 H1 21 DC 0.117600 + 636 O4' 13.0440 44.8300 123.6520 OS 21 DC -0.369100 + 637 C1' 12.0556 45.7393 123.5131 CT 21 DC -0.011600 + 638 H1' 12.2123 46.5032 124.2747 H2 21 DC 0.196300 + 639 N1 12.0773 46.4058 122.1524 N* 21 DC -0.033900 + 640 C6 11.8396 45.6929 120.9650 CM 21 DC -0.018300 + 641 H6 11.4147 44.7037 120.8805 H4 21 DC 0.229300 + 642 C5 11.9876 46.3805 119.7479 CM 21 DC -0.522200 + 643 H5 11.7534 45.9485 118.7862 HA 21 DC 0.186300 + 644 C4 12.5800 47.6551 119.7955 CA 21 DC 0.843900 + 645 N4 12.8446 48.2908 118.7362 N2 21 DC -0.977300 + 646 H41 13.1233 49.2437 118.9214 H 21 DC 0.431400 + 647 H42 12.7578 47.8798 117.8177 H 21 DC 0.431400 + 648 N3 12.8663 48.2895 120.8894 NC 21 DC -0.774800 + 649 C2 12.5936 47.7098 122.0425 C 21 DC 0.795900 + 650 O2 12.5849 48.4290 122.9837 O 21 DC -0.654800 + 651 C3' 11.1742 44.2543 125.0076 CT 21 DC 0.071300 + 652 H3' 10.3520 43.5678 125.2093 H1 21 DC 0.098500 + 653 C2' 10.6437 45.2361 123.9516 CT 21 DC -0.085400 + 654 H2'1 10.0071 44.7192 123.2335 HC 21 DC 0.071800 + 655 H2'2 10.0422 46.0098 124.4287 HC 21 DC 0.071800 + 656 O3' 11.6195 44.8088 126.2004 OS 21 DC -0.523200 + 657 P 10.6838 45.0650 127.5177 P 22 DG 1.165900 + 658 O1P 10.7495 43.8094 128.3239 O2 22 DG -0.776100 + 659 O2P 9.4472 45.5990 126.9871 O2 22 DG -0.776100 + 660 O5' 11.3701 46.2942 128.2652 OS 22 DG -0.495400 + 661 C5' 12.7158 46.3353 128.8245 CI 22 DG -0.006900 + 662 H5'1 13.3937 46.1096 128.0013 H1 22 DG 0.075400 + 663 H5'2 12.8648 45.4969 129.5049 H1 22 DG 0.075400 + 664 C4' 13.1327 47.6787 129.4821 CT 22 DG 0.162900 + 665 H4' 14.1651 47.5393 129.8026 H1 22 DG 0.117600 + 666 O4' 13.2578 48.7119 128.5422 OS 22 DG -0.369100 + 667 C1' 13.1249 49.9702 129.2528 CT 22 DG 0.035800 + 668 H1' 14.0620 50.1398 129.7831 H2 22 DG 0.174600 + 669 N9 12.7437 51.0507 128.3367 N* 22 DG 0.057700 + 670 C8 12.1227 51.0142 127.0895 CK 22 DG 0.073600 + 671 H8 11.7701 50.0609 126.7244 H5 22 DG 0.199700 + 672 N7 11.7744 52.1587 126.5799 NB 22 DG -0.572500 + 673 C5 12.2734 53.0729 127.5601 CB 22 DG 0.199100 + 674 C6 12.1334 54.4978 127.6257 C 22 DG 0.491800 + 675 O6 11.6218 55.2350 126.7962 O 22 DG -0.569900 + 676 N1 12.7876 55.0360 128.7321 NA 22 DG -0.505300 + 677 H1 12.5821 56.0078 128.9147 H 22 DG 0.352000 + 678 C2 13.3857 54.3342 129.6800 CA 22 DG 0.743200 + 679 N2 13.8891 55.0821 130.6375 N2 22 DG -0.923000 + 680 H21 13.8314 56.0904 130.6328 H 22 DG 0.423500 + 681 H22 14.3955 54.6318 131.3864 H 22 DG 0.423500 + 682 N3 13.4468 53.0143 129.6814 NC 22 DG -0.663600 + 683 C4 12.8940 52.3857 128.5911 CB 22 DG 0.181400 + 684 C3' 12.2870 48.2813 130.6077 CT 22 DG 0.071300 + 685 H3' 11.3354 47.7507 130.6392 H1 22 DG 0.098500 + 686 C2' 11.9546 49.7233 130.2268 CT 22 DG -0.085400 + 687 H2'1 11.0044 49.7059 129.6931 HC 22 DG 0.071800 + 688 H2'2 12.0178 50.4456 131.0407 HC 22 DG 0.071800 + 689 O3' 13.0021 48.1664 131.8365 OS 22 DG -0.523200 + 690 P 12.4329 48.2729 133.3381 P 23 DC 1.165900 + 691 O1P 13.5089 47.7773 134.2071 O2 23 DC -0.776100 + 692 O2P 11.0335 47.7700 133.3529 O2 23 DC -0.776100 + 693 O5' 12.2926 49.8131 133.5970 OS 23 DC -0.495400 + 694 C5' 13.4137 50.5191 134.0672 CI 23 DC -0.006900 + 695 H5'1 14.2088 50.4636 133.3236 H1 23 DC 0.075400 + 696 H5'2 13.8338 50.1046 134.9836 H1 23 DC 0.075400 + 697 C4' 13.2224 52.0443 134.1805 CT 23 DC 0.162900 + 698 H4' 14.2239 52.4577 134.2995 H1 23 DC 0.117600 + 699 O4' 12.6958 52.5069 132.9554 OS 23 DC -0.369100 + 700 C1' 11.7918 53.5208 133.2987 CT 23 DC -0.011600 + 701 H1' 12.2448 54.4642 133.6034 H2 23 DC 0.196300 + 702 N1 10.6915 53.6343 132.2596 N* 23 DC -0.033900 + 703 C6 10.1722 52.4851 131.6498 CM 23 DC -0.018300 + 704 H6 10.5092 51.5450 132.0608 H4 23 DC 0.229300 + 705 C5 9.3864 52.6741 130.5568 CM 23 DC -0.522200 + 706 H5 9.1030 51.8691 129.8950 HA 23 DC 0.186300 + 707 C4 9.0861 54.0283 130.1619 CA 23 DC 0.843900 + 708 N4 8.3429 54.1916 129.1133 N2 23 DC -0.977300 + 709 H41 8.0122 55.0818 128.7694 H 23 DC 0.431400 + 710 H42 7.9939 53.3838 128.6177 H 23 DC 0.431400 + 711 N3 9.4103 55.1046 130.7749 NC 23 DC -0.774800 + 712 C2 10.3360 54.8919 131.7634 C 23 DC 0.795900 + 713 O2 10.7716 55.9432 132.2733 O 23 DC -0.654800 + 714 C3' 12.3403 52.4213 135.3358 CT 23 DC 0.071300 + 715 H3' 12.0996 51.5746 135.9787 H1 23 DC 0.098500 + 716 C2' 11.0662 53.0040 134.5966 CT 23 DC -0.085400 + 717 H2'1 10.3679 52.1819 134.4397 HC 23 DC 0.071800 + 718 H2'2 10.6021 53.8227 135.1466 HC 23 DC 0.071800 + 719 O3' 12.8906 53.4074 136.1777 OS 23 DC -0.523200 + 720 P 12.9611 53.3625 137.6953 P 24 DA 1.165900 + 721 O1P 14.1641 52.5487 138.0583 O2 24 DA -0.776100 + 722 O2P 11.6791 53.0253 138.2670 O2 24 DA -0.776100 + 723 O5' 13.2982 54.8530 138.1360 OS 24 DA -0.495400 + 724 C5' 12.3172 55.8765 138.3604 CI 24 DA -0.006900 + 725 H5'1 11.5356 55.5047 139.0230 H1 24 DA 0.075400 + 726 H5'2 11.8291 56.0911 137.4097 H1 24 DA 0.075400 + 727 C4' 12.9685 57.1444 138.8258 CT 24 DA 0.162900 + 728 H4' 13.7340 57.4938 138.1330 H1 24 DA 0.117600 + 729 O4' 11.9717 58.1442 138.9025 OS 24 DA -0.369100 + 730 C1' 12.0424 58.6939 140.2083 CT 24 DA 0.043100 + 731 H1' 12.8367 59.4382 140.1507 H2 24 DA 0.183800 + 732 N9 10.8464 59.4972 140.7473 N* 24 DA -0.026800 + 733 C8 9.6011 59.0695 141.0754 CK 24 DA 0.160700 + 734 H8 9.2612 58.0667 140.8628 H5 24 DA 0.187700 + 735 N7 8.7936 60.0557 141.5283 NB 24 DA -0.617500 + 736 C5 9.6662 61.1213 141.6165 CB 24 DA 0.072500 + 737 C6 9.6013 62.4901 142.1038 CA 24 DA 0.689700 + 738 N6 8.5220 62.9697 142.6352 N2 24 DA -0.912300 + 739 H61 8.5731 63.9151 142.9870 H 24 DA 0.416700 + 740 H62 7.7202 62.3596 142.7057 H 24 DA 0.416700 + 741 N1 10.6061 63.3246 141.9538 NC 24 DA -0.762400 + 742 C2 11.6859 62.8811 141.3938 CQ 24 DA 0.571600 + 743 H2 12.4622 63.6244 141.2871 H5 24 DA 0.059800 + 744 N3 11.9421 61.6209 140.8808 NC 24 DA -0.741700 + 745 C4 10.8926 60.7849 141.1724 CB 24 DA 0.380000 + 746 C3' 13.5501 56.9865 140.2464 CT 24 DA 0.071300 + 747 H3' 13.6433 55.9340 140.5143 H1 24 DA 0.098500 + 748 C2' 12.4747 57.5885 141.1458 CT 24 DA -0.085400 + 749 H2'1 11.7463 56.7803 141.2121 HC 24 DA 0.071800 + 750 H2'2 12.8395 57.9810 142.0950 HC 24 DA 0.071800 + 751 O3' 14.7180 57.7429 140.4875 OS 24 DA -0.523200 + 752 P 15.6254 57.7900 141.7809 P 25 DC 1.165900 + 753 O1P 17.0285 57.7402 141.4043 O2 25 DC -0.776100 + 754 O2P 15.1497 56.7332 142.7155 O2 25 DC -0.776100 + 755 O5' 15.2801 59.2453 142.4861 OS 25 DC -0.495400 + 756 C5' 15.7391 60.4877 141.9406 CI 25 DC -0.006900 + 757 H5'1 15.2725 60.6808 140.9746 H1 25 DC 0.075400 + 758 H5'2 16.8219 60.3771 141.8810 H1 25 DC 0.075400 + 759 C4' 15.5873 61.6926 142.8302 CT 25 DC 0.162900 + 760 H4' 16.1619 62.4912 142.3609 H1 25 DC 0.117600 + 761 O4' 14.2335 62.1338 142.9807 OS 25 DC -0.369100 + 762 C1' 14.2720 63.1263 143.9146 CT 25 DC -0.011600 + 763 H1' 14.7483 63.9834 143.4386 H2 25 DC 0.196300 + 764 N1 12.9256 63.5179 144.4332 N* 25 DC -0.033900 + 765 C6 11.9255 62.6127 144.7866 CM 25 DC -0.018300 + 766 H6 12.1552 61.5596 144.7180 H4 25 DC 0.229300 + 767 C5 10.8086 63.0218 145.3002 CM 25 DC -0.522200 + 768 H5 10.0790 62.3859 145.7794 HA 25 DC 0.186300 + 769 C4 10.5893 64.3979 145.3532 CA 25 DC 0.843900 + 770 N4 9.4972 64.8369 145.8516 N2 25 DC -0.977300 + 771 H41 9.4908 65.8211 146.0781 H 25 DC 0.431400 + 772 H42 8.8641 64.2249 146.3463 H 25 DC 0.431400 + 773 N3 11.4525 65.2801 144.9345 NC 25 DC -0.774800 + 774 C2 12.6180 64.8906 144.4837 C 25 DC 0.795900 + 775 O2 13.4949 65.7415 144.1704 O 25 DC -0.654800 + 776 C3' 16.1736 61.6699 144.2714 CT 25 DC 0.071300 + 777 H3' 16.1422 60.6858 144.7391 H1 25 DC 0.098500 + 778 C2' 15.1336 62.5979 145.0391 CT 25 DC -0.085400 + 779 H2'1 14.5634 62.0738 145.8062 HC 25 DC 0.071800 + 780 H2'2 15.6397 63.4684 145.4565 HC 25 DC 0.071800 + 781 O3' 17.4883 62.2440 144.2766 OS 25 DC -0.523200 + 782 P 18.3780 62.4814 145.6050 P 26 DC 1.165900 + 783 O1P 19.8060 62.4912 145.2086 O2 26 DC -0.776100 + 784 O2P 17.9540 61.4245 146.5706 O2 26 DC -0.776100 + 785 O5' 18.0199 63.9326 146.1450 OS 26 DC -0.495400 + 786 C5' 18.1713 64.9729 145.3407 CI 26 DC -0.006900 + 787 H5'1 17.5956 64.8678 144.4211 H1 26 DC 0.075400 + 788 H5'2 19.2514 65.0332 145.2076 H1 26 DC 0.075400 + 789 C4' 17.7497 66.3346 145.8367 CT 26 DC 0.162900 + 790 H4' 18.2315 67.1199 145.2541 H1 26 DC 0.117600 + 791 O4' 16.3601 66.5416 145.7959 OS 26 DC -0.369100 + 792 C1' 15.9089 67.2593 146.9046 CT 26 DC -0.011600 + 793 H1' 16.2030 68.2901 146.7071 H2 26 DC 0.196300 + 794 N1 14.4737 67.1614 147.0782 N* 26 DC -0.033900 + 795 C6 13.9685 65.9943 147.5007 CM 26 DC -0.018300 + 796 H6 14.4450 65.0270 147.4400 H4 26 DC 0.229300 + 797 C5 12.7544 65.9492 148.1070 CM 26 DC -0.522200 + 798 H5 12.4256 64.9901 148.4791 HA 26 DC 0.186300 + 799 C4 12.0567 67.1894 148.2060 CA 26 DC 0.843900 + 800 N4 10.9464 67.1680 148.8196 N2 26 DC -0.977300 + 801 H41 10.4621 68.0538 148.8485 H 26 DC 0.431400 + 802 H42 10.4564 66.2852 148.8461 H 26 DC 0.431400 + 803 N3 12.5387 68.3597 147.7326 NC 26 DC -0.774800 + 804 C2 13.7998 68.3893 147.2531 C 26 DC 0.795900 + 805 O2 14.2303 69.5501 146.9426 O 26 DC -0.654800 + 806 C3' 18.1027 66.5739 147.2877 CT 26 DC 0.071300 + 807 H3' 18.6633 65.7186 147.6648 H1 26 DC 0.098500 + 808 C2' 16.7732 66.6906 147.9582 CT 26 DC -0.085400 + 809 H2'1 16.3936 65.7061 148.2319 HC 26 DC 0.071800 + 810 H2'2 16.8472 67.1798 148.9294 HC 26 DC 0.071800 + 811 O3' 18.8523 67.8007 147.3671 OS 26 DC -0.523200 + 812 P 19.4236 68.3762 148.7081 P 27 DA 1.165900 + 813 O1P 20.6524 69.1744 148.3359 O2 27 DA -0.776100 + 814 O2P 19.5462 67.2513 149.6461 O2 27 DA -0.776100 + 815 O5' 18.3175 69.4100 149.3327 OS 27 DA -0.495400 + 816 C5' 17.8653 70.4645 148.4943 CI 27 DA -0.006900 + 817 H5'1 17.4799 70.0644 147.5565 H1 27 DA 0.075400 + 818 H5'2 18.7720 71.0254 148.2673 H1 27 DA 0.075400 + 819 C4' 16.8734 71.3694 149.1135 CT 27 DA 0.162900 + 820 H4' 16.7262 72.2669 148.5127 H1 27 DA 0.117600 + 821 O4' 15.6393 70.6267 149.2233 OS 27 DA -0.369100 + 822 C1' 15.2301 70.6084 150.6070 CT 27 DA 0.043100 + 823 H1' 14.7047 71.5487 150.7744 H2 27 DA 0.183800 + 824 N9 14.3536 69.3808 150.8606 N* 27 DA -0.026800 + 825 C8 14.7993 68.0309 150.9062 CK 27 DA 0.160700 + 826 H8 15.7906 67.7031 150.6299 H5 27 DA 0.187700 + 827 N7 13.8744 67.2396 151.2606 NB 27 DA -0.617500 + 828 C5 12.7342 68.0550 151.4204 CB 27 DA 0.072500 + 829 C6 11.4141 67.8628 151.8462 CA 27 DA 0.689700 + 830 N6 11.0444 66.6737 152.2565 N2 27 DA -0.912300 + 831 H61 10.0610 66.6508 152.4858 H 27 DA 0.416700 + 832 H62 11.5905 65.8631 152.0022 H 27 DA 0.416700 + 833 N1 10.5321 68.8020 152.0054 NC 27 DA -0.762400 + 834 C2 10.9366 70.0814 151.8752 CQ 27 DA 0.571600 + 835 H2 10.2916 70.9300 152.0492 H5 27 DA 0.059800 + 836 N3 12.1934 70.4116 151.5399 NC 27 DA -0.741700 + 837 C4 13.0086 69.3746 151.2619 CB 27 DA 0.380000 + 838 C3' 17.3885 71.6805 150.5579 CT 27 DA 0.071300 + 839 H3' 18.4358 71.4502 150.7533 H1 27 DA 0.098500 + 840 C2' 16.5586 70.6659 151.4203 CT 27 DA -0.085400 + 841 H2'1 17.0142 69.6764 151.3815 HC 27 DA 0.071800 + 842 H2'2 16.3697 70.9375 152.4589 HC 27 DA 0.071800 + 843 O3' 16.9632 72.9599 151.0970 OS 27 DA -0.523200 + 844 P 17.6780 74.3127 150.5623 P 28 DA 1.165900 + 845 O1P 17.4797 74.3693 149.1269 O2 28 DA -0.776100 + 846 O2P 19.0953 74.4237 150.9011 O2 28 DA -0.776100 + 847 O5' 17.0157 75.6994 151.1601 OS 28 DA -0.495400 + 848 C5' 15.7330 76.2129 150.7760 CI 28 DA -0.006900 + 849 H5'1 15.0626 75.3889 151.0203 H1 28 DA 0.075400 + 850 H5'2 15.8906 76.2322 149.6976 H1 28 DA 0.075400 + 851 C4' 15.2453 77.5517 151.2802 CT 28 DA 0.162900 + 852 H4' 14.4432 77.8597 150.6095 H1 28 DA 0.117600 + 853 O4' 14.6538 77.5984 152.5942 OS 28 DA -0.369100 + 854 C1' 14.9480 78.8252 153.1334 CT 28 DA 0.043100 + 855 H1' 14.3812 79.6360 152.6756 H2 28 DA 0.183800 + 856 N9 14.7863 78.7625 154.6079 N* 28 DA -0.026800 + 857 C8 15.6120 78.1345 155.5294 CK 28 DA 0.160700 + 858 H8 16.4111 77.4734 155.2281 H5 28 DA 0.187700 + 859 N7 15.4121 78.4923 156.8222 NB 28 DA -0.617500 + 860 C5 14.4071 79.5063 156.6421 CB 28 DA 0.072500 + 861 C6 13.7173 80.3991 157.5108 CA 28 DA 0.689700 + 862 N6 14.0262 80.6399 158.7724 N2 28 DA -0.912300 + 863 H61 13.4585 81.3550 159.2043 H 28 DA 0.416700 + 864 H62 14.9476 80.3290 159.0451 H 28 DA 0.416700 + 865 N1 12.7578 81.2733 157.0363 NC 28 DA -0.762400 + 866 C2 12.5199 81.1761 155.7569 CQ 28 DA 0.571600 + 867 H2 11.6947 81.7765 155.4037 H5 28 DA 0.059800 + 868 N3 13.1145 80.4334 154.8023 NC 28 DA -0.741700 + 869 C4 14.0271 79.6545 155.3376 CB 28 DA 0.380000 + 870 C3' 16.2909 78.6783 151.1631 CT 28 DA 0.071300 + 871 H3' 17.2025 78.3134 150.6899 H1 28 DA 0.098500 + 872 C2' 16.3933 79.0632 152.6571 CT 28 DA -0.085400 + 873 H2'1 17.0220 78.3849 153.2338 HC 28 DA 0.071800 + 874 H2'2 16.5381 80.1361 152.7834 HC 28 DA 0.071800 + 875 O3' 15.6054 79.6041 150.3440 OS 28 DA -0.523200 + 876 P 16.2155 81.1307 150.1052 P 29 DC 1.165900 + 877 O1P 15.7664 81.6036 148.7944 O2 29 DC -0.776100 + 878 O2P 17.6734 81.1280 150.3164 O2 29 DC -0.776100 + 879 O5' 15.5191 82.1350 151.1905 OS 29 DC -0.495400 + 880 C5' 14.0754 82.3496 151.1869 CI 29 DC -0.006900 + 881 H5'1 13.6382 81.3675 151.3676 H1 29 DC 0.075400 + 882 H5'2 13.7803 82.7642 150.2230 H1 29 DC 0.075400 + 883 C4' 13.5224 83.2868 152.2296 CT 29 DC 0.162900 + 884 H4' 12.4339 83.2385 152.1990 H1 29 DC 0.117600 + 885 O4' 13.9911 83.1467 153.5363 OS 29 DC -0.369100 + 886 C1' 13.5878 84.2813 154.2501 CT 29 DC -0.011600 + 887 H1' 12.5300 84.1471 154.4761 H2 29 DC 0.196300 + 888 N1 14.4902 84.6583 155.4097 N* 29 DC -0.033900 + 889 C6 15.4974 83.8370 155.8072 CM 29 DC -0.018300 + 890 H6 15.8160 83.0687 155.1183 H4 29 DC 0.229300 + 891 C5 15.9592 83.8504 157.0456 CM 29 DC -0.522200 + 892 H5 16.7158 83.1336 157.3289 HA 29 DC 0.186300 + 893 C4 15.5188 84.8654 157.9534 CA 29 DC 0.843900 + 894 N4 15.9083 84.8585 159.2082 N2 29 DC -0.977300 + 895 H41 15.4186 85.5232 159.7898 H 29 DC 0.431400 + 896 H42 16.2432 83.9947 159.6104 H 29 DC 0.431400 + 897 N3 14.5977 85.7680 157.6017 NC 29 DC -0.774800 + 898 C2 14.0528 85.6688 156.3401 C 29 DC 0.795900 + 899 O2 13.1770 86.4664 156.0867 O 29 DC -0.654800 + 900 C3' 13.9425 84.6834 151.8612 CT 29 DC 0.071300 + 901 H3' 14.9892 84.6315 151.5615 H1 29 DC 0.098500 + 902 C2' 13.8107 85.4004 153.2207 CT 29 DC -0.085400 + 903 H2'1 14.7865 85.8362 153.4351 HC 29 DC 0.071800 + 904 H2'2 13.0357 86.1597 153.3254 HC 29 DC 0.071800 + 905 O3' 13.1492 85.2938 150.9359 OS 29 DC -0.523200 + 906 P 13.6952 86.5846 150.1546 P 30 DG3 1.165900 + 907 O1P 13.0198 86.6737 148.8410 O2 30 DG3 -0.776100 + 908 O2P 15.1950 86.4708 150.1449 O2 30 DG3 -0.776100 + 909 O5' 13.2503 87.6933 151.1704 OS 30 DG3 -0.495400 + 910 C5' 11.8923 88.0114 151.3665 CI 30 DG3 -0.006900 + 911 H5'1 11.2360 87.2083 151.7018 H1 30 DG3 0.075400 + 912 H5'2 11.5005 88.2398 150.3753 H1 30 DG3 0.075400 + 913 C4' 11.7345 89.1822 152.3612 CT 30 DG3 0.162900 + 914 H4' 10.6512 89.2891 152.4161 H1 30 DG3 0.117600 + 915 O4' 12.3984 88.8734 153.6390 OS 30 DG3 -0.369100 + 916 C1' 13.2661 89.9409 153.9848 CT 30 DG3 0.035800 + 917 H1' 12.7268 90.6753 154.5830 H2 30 DG3 0.174600 + 918 N9 14.3492 89.4319 154.8632 N* 30 DG3 0.057700 + 919 C8 15.3656 88.5293 154.6048 CK 30 DG3 0.073600 + 920 H8 15.6263 88.1867 153.6143 H5 30 DG3 0.199700 + 921 N7 16.1908 88.3371 155.6286 NB 30 DG3 -0.572500 + 922 C5 15.5534 89.0719 156.6506 CB 30 DG3 0.199100 + 923 C6 15.9251 89.3653 158.0626 C 30 DG3 0.491800 + 924 O6 16.8386 88.9089 158.7197 O 30 DG3 -0.569900 + 925 N1 15.0424 90.1852 158.7417 NA 30 DG3 -0.505300 + 926 H1 15.2118 90.3031 159.7304 H 30 DG3 0.352000 + 927 C2 13.8810 90.7000 158.1914 CA 30 DG3 0.743200 + 928 N2 13.1254 91.5541 158.8847 N2 30 DG3 -0.923000 + 929 H21 13.1748 91.6393 159.8898 H 30 DG3 0.423500 + 930 H22 12.2993 91.8986 158.4167 H 30 DG3 0.423500 + 931 N3 13.5843 90.5823 156.8676 NC 30 DG3 -0.663600 + 932 C4 14.4285 89.7789 156.1922 CB 30 DG3 0.181400 + 933 C3' 12.4554 90.4472 151.8486 CT 30 DG3 0.071300 + 934 H3' 12.9031 90.2507 150.8744 H1 30 DG3 0.098500 + 935 C2' 13.7667 90.5688 152.7101 CT 30 DG3 -0.085400 + 936 H2'1 14.4915 89.9043 152.2396 HC 30 DG3 0.071800 + 937 H2'2 14.1808 91.5566 152.9123 HC 30 DG3 0.071800 + 938 O3' 11.7515 91.7141 151.7778 OH 30 DG3 -0.654900 + 939 H3T 11.2995 91.9526 152.5904 HO 30 DG3 0.439600 + 940 H5T 5.3068 97.4654 169.6631 HO 31 DC5 0.442200 + 941 O5' 6.2559 97.6092 169.6722 OH 31 DC5 -0.631800 + 942 C5' 6.9672 96.4141 169.2912 CI 31 DC5 -0.006900 + 943 H5'1 6.6075 95.5253 169.8096 H1 31 DC5 0.075400 + 944 H5'2 8.0122 96.4907 169.5913 H1 31 DC5 0.075400 + 945 C4' 6.8313 95.9795 167.8324 CT 31 DC5 0.162900 + 946 H4' 5.8078 95.6321 167.6912 H1 31 DC5 0.117600 + 947 O4' 7.1000 97.1118 167.0343 OS 31 DC5 -0.369100 + 948 C1' 8.4767 97.0079 166.5890 CT 31 DC5 -0.011600 + 949 H1' 8.4207 96.8200 165.5168 H2 31 DC5 0.196300 + 950 N1 9.1573 98.3453 166.6877 N* 31 DC5 -0.033900 + 951 C6 9.1077 98.9655 167.8885 CM 31 DC5 -0.018300 + 952 H6 8.6454 98.4292 168.7041 H4 31 DC5 0.229300 + 953 C5 9.5944 100.2165 168.0503 CM 31 DC5 -0.522200 + 954 H5 9.4070 100.7651 168.9615 HA 31 DC5 0.186300 + 955 C4 10.2930 100.7565 166.9415 CA 31 DC5 0.843900 + 956 N4 10.7870 101.9095 166.9346 N2 31 DC5 -0.977300 + 957 H41 11.0434 102.2416 166.0158 H 31 DC5 0.431400 + 958 H42 10.8737 102.4352 167.7926 H 31 DC5 0.431400 + 959 N3 10.2230 100.2456 165.7173 NC 31 DC5 -0.774800 + 960 C2 9.6707 98.9940 165.5577 C 31 DC5 0.795900 + 961 O2 9.7036 98.3929 164.4641 O 31 DC5 -0.654800 + 962 C3' 7.9383 95.0143 167.4648 CT 31 DC5 0.071300 + 963 H3' 8.0568 94.2469 168.2298 H1 31 DC5 0.098500 + 964 C2' 9.2057 95.8359 167.2914 CT 31 DC5 -0.085400 + 965 H2'1 9.6845 96.1482 168.2194 HC 31 DC5 0.071800 + 966 H2'2 9.9619 95.3768 166.6547 HC 31 DC5 0.071800 + 967 O3' 7.6395 94.3441 166.2449 OS 31 DC5 -0.523200 + 968 P 6.7364 93.0662 166.0754 P 32 DG 1.165900 + 969 O1P 5.4288 93.5748 165.6178 O2 32 DG -0.776100 + 970 O2P 6.7749 92.2401 167.3094 O2 32 DG -0.776100 + 971 O5' 7.4879 92.1953 164.9407 OS 32 DG -0.495400 + 972 C5' 7.3169 92.4719 163.5466 CI 32 DG -0.006900 + 973 H5'1 7.9624 93.2916 163.2311 H1 32 DG 0.075400 + 974 H5'2 6.3104 92.7432 163.2280 H1 32 DG 0.075400 + 975 C4' 7.6620 91.3235 162.5077 CT 32 DG 0.162900 + 976 H4' 7.3747 91.7470 161.5453 H1 32 DG 0.117600 + 977 O4' 9.0868 91.0688 162.4885 OS 32 DG -0.369100 + 978 C1' 9.2290 89.8819 161.7974 CT 32 DG 0.035800 + 979 H1' 8.8664 89.8937 160.7695 H2 32 DG 0.174600 + 980 N9 10.5510 89.2524 161.7789 N* 32 DG 0.057700 + 981 C8 11.3129 88.9228 162.8320 CK 32 DG 0.073600 + 982 H8 11.1000 89.1451 163.8672 H5 32 DG 0.199700 + 983 N7 12.4318 88.3154 162.5209 NB 32 DG -0.572500 + 984 C5 12.4132 88.1794 161.1558 CB 32 DG 0.199100 + 985 C6 13.3745 87.5466 160.2617 C 32 DG 0.491800 + 986 O6 14.4450 86.9637 160.4600 O 32 DG -0.569900 + 987 N1 12.8919 87.5760 158.9506 NA 32 DG -0.505300 + 988 H1 13.3552 86.9811 158.2786 H 32 DG 0.352000 + 989 C2 11.7055 88.2824 158.5681 CA 32 DG 0.743200 + 990 N2 11.4412 88.1663 157.2989 N2 32 DG -0.923000 + 991 H21 12.1717 87.7654 156.7281 H 32 DG 0.423500 + 992 H22 10.6046 88.5822 156.9153 H 32 DG 0.423500 + 993 N3 10.8814 88.8374 159.3863 NC 32 DG -0.663600 + 994 C4 11.2687 88.7760 160.6811 CB 32 DG 0.181400 + 995 C3' 6.9219 89.9704 162.6191 CT 32 DG 0.071300 + 996 H3' 6.3440 89.7808 163.5236 H1 32 DG 0.098500 + 997 C2' 8.1654 89.0324 162.5281 CT 32 DG -0.085400 + 998 H2'1 8.4565 88.8515 163.5629 HC 32 DG 0.071800 + 999 H2'2 8.0246 88.0546 162.0674 HC 32 DG 0.071800 + 1000 O3' 6.1725 89.7754 161.4091 OS 32 DG -0.523200 + 1001 P 5.1201 88.5666 161.2080 P 33 DT 1.165900 + 1002 O1P 3.9609 89.1720 160.5265 O2 33 DT -0.776100 + 1003 O2P 5.0515 87.8259 162.4877 O2 33 DT -0.776100 + 1004 O5' 5.8618 87.6099 160.1694 OS 33 DT -0.495400 + 1005 C5' 6.2821 88.0612 158.9016 CI 33 DT -0.006900 + 1006 H5'1 6.7057 89.0655 158.9141 H1 33 DT 0.075400 + 1007 H5'2 5.3840 88.1606 158.2921 H1 33 DT 0.075400 + 1008 C4' 7.2093 87.0122 158.2042 CT 33 DT 0.162900 + 1009 H4' 7.4151 87.4307 157.2190 H1 33 DT 0.117600 + 1010 O4' 8.4429 86.9184 158.8467 OS 33 DT -0.369100 + 1011 C1' 9.1218 85.9128 158.0162 CT 33 DT 0.068000 + 1012 H1' 9.5238 86.3943 157.1248 H2 33 DT 0.180400 + 1013 N1 10.2527 85.2103 158.6936 N* 33 DT -0.023900 + 1014 C6 10.6262 85.3872 159.9843 CM 33 DT -0.220900 + 1015 H6 9.9481 85.9803 160.5800 H4 33 DT 0.260700 + 1016 C5 11.7230 84.7901 160.5500 CM 33 DT 0.002500 + 1017 C7 11.8877 84.9177 162.0150 CT 33 DT -0.226900 + 1018 H71 12.7785 85.4555 162.3394 HC 33 DT 0.077000 + 1019 H72 10.9401 85.2227 162.4589 HC 33 DT 0.077000 + 1020 H73 12.1857 83.9362 162.3838 HC 33 DT 0.077000 + 1021 C4 12.5688 83.8880 159.7286 C 33 DT 0.519400 + 1022 O4 13.4972 83.1881 160.0919 O 33 DT -0.556300 + 1023 N3 12.1701 83.7858 158.4458 NA 33 DT -0.434000 + 1024 H3 12.6991 83.1497 157.8664 H 33 DT 0.342000 + 1025 C2 11.0874 84.4373 157.8877 C 33 DT 0.567700 + 1026 O2 10.9639 84.3917 156.6804 O 33 DT -0.588100 + 1027 C3' 6.7299 85.6037 157.9534 CT 33 DT 0.071300 + 1028 H3' 6.2770 85.1674 158.8437 H1 33 DT 0.098500 + 1029 C2' 8.0109 84.9403 157.6289 CT 33 DT -0.085400 + 1030 H2'1 8.0466 83.9669 158.1181 HC 33 DT 0.071800 + 1031 H2'2 8.1213 84.7968 156.5540 HC 33 DT 0.071800 + 1032 O3' 5.7690 85.4743 156.9021 OS 33 DT -0.523200 + 1033 P 4.8957 84.0597 156.6377 P 34 DT 1.165900 + 1034 O1P 3.8843 84.3993 155.6273 O2 34 DT -0.776100 + 1035 O2P 4.4493 83.5088 157.9249 O2 34 DT -0.776100 + 1036 O5' 5.9156 82.9919 155.9119 OS 34 DT -0.495400 + 1037 C5' 6.4239 83.1317 154.5602 CI 34 DT -0.006900 + 1038 H5'1 6.8207 84.1297 154.3743 H1 34 DT 0.075400 + 1039 H5'2 5.5756 83.0930 153.8767 H1 34 DT 0.075400 + 1040 C4' 7.4492 82.0961 154.0744 CT 34 DT 0.162900 + 1041 H4' 7.9816 82.4574 153.1945 H1 34 DT 0.117600 + 1042 O4' 8.4216 81.9342 155.1171 OS 34 DT -0.369100 + 1043 C1' 8.5313 80.5501 155.5519 CT 34 DT 0.068000 + 1044 H1' 9.2873 80.1368 154.8843 H2 34 DT 0.180400 + 1045 N1 8.9304 80.3197 156.9694 N* 34 DT -0.023900 + 1046 C6 8.2539 80.9254 158.0604 CM 34 DT -0.220900 + 1047 H6 7.3173 81.4248 157.8607 H4 34 DT 0.260700 + 1048 C5 8.7245 80.8097 159.3059 CM 34 DT 0.002500 + 1049 C7 8.0717 81.4531 160.4816 CT 34 DT -0.226900 + 1050 H71 7.3347 80.8094 160.9619 HC 34 DT 0.077000 + 1051 H72 8.8135 81.8109 161.1956 HC 34 DT 0.077000 + 1052 H73 7.6823 82.3784 160.0570 HC 34 DT 0.077000 + 1053 C4 9.8884 79.8969 159.5497 C 34 DT 0.519400 + 1054 O4 10.3689 79.7496 160.6748 O 34 DT -0.556300 + 1055 N3 10.4412 79.3250 158.4661 NA 34 DT -0.434000 + 1056 H3 11.2599 78.7836 158.7040 H 34 DT 0.342000 + 1057 C2 9.9957 79.4228 157.1562 C 34 DT 0.567700 + 1058 O2 10.5914 78.8423 156.2556 O 34 DT -0.588100 + 1059 C3' 6.8171 80.7080 153.7905 CT 34 DT 0.071300 + 1060 H3' 5.7315 80.7884 153.7350 H1 34 DT 0.098500 + 1061 C2' 7.2072 79.9426 155.0502 CT 34 DT -0.085400 + 1062 H2'1 6.4270 79.9536 155.8113 HC 34 DT 0.071800 + 1063 H2'2 7.4088 78.8864 154.8717 HC 34 DT 0.071800 + 1064 O3' 7.3122 80.0060 152.6827 OS 34 DT -0.523200 + 1065 P 6.8208 80.3853 151.2194 P 35 DG 1.165900 + 1066 O1P 7.4026 81.6775 150.7371 O2 35 DG -0.776100 + 1067 O2P 5.3696 80.1037 151.0980 O2 35 DG -0.776100 + 1068 O5' 7.4574 79.1644 150.3780 OS 35 DG -0.495400 + 1069 C5' 8.8835 78.9589 150.2951 CI 35 DG -0.006900 + 1070 H5'1 9.2227 78.7418 151.3079 H1 35 DG 0.075400 + 1071 H5'2 9.3151 79.9081 149.9776 H1 35 DG 0.075400 + 1072 C4' 9.2332 77.8179 149.2885 CT 35 DG 0.162900 + 1073 H4' 10.2852 77.9536 149.0374 H1 35 DG 0.117600 + 1074 O4' 9.1622 76.5145 149.8799 OS 35 DG -0.369100 + 1075 C1' 9.2187 75.5622 148.7732 CT 35 DG 0.035800 + 1076 H1' 10.1818 75.6635 148.2728 H2 35 DG 0.174600 + 1077 N9 8.8816 74.1353 149.1077 N* 35 DG 0.057700 + 1078 C8 7.7235 73.5748 149.4243 CK 35 DG 0.073600 + 1079 H8 6.8664 74.1720 149.6983 H5 35 DG 0.199700 + 1080 N7 7.7285 72.2315 149.3466 NB 35 DG -0.572500 + 1081 C5 9.0206 71.8827 148.9503 CB 35 DG 0.199100 + 1082 C6 9.6761 70.6029 148.7814 C 35 DG 0.491800 + 1083 O6 9.1988 69.5263 149.0670 O 35 DG -0.569900 + 1084 N1 10.9465 70.7262 148.2063 NA 35 DG -0.505300 + 1085 H1 11.5295 69.9248 148.0112 H 35 DG 0.352000 + 1086 C2 11.5528 71.9598 148.0849 CA 35 DG 0.743200 + 1087 N2 12.7665 71.9126 147.6645 N2 35 DG -0.923000 + 1088 H21 13.2579 71.0564 147.4510 H 35 DG 0.423500 + 1089 H22 13.4028 72.6680 147.8754 H 35 DG 0.423500 + 1090 N3 11.0385 73.1426 148.3223 NC 35 DG -0.663600 + 1091 C4 9.7347 73.0596 148.7922 CB 35 DG 0.181400 + 1092 C3' 8.4347 77.7003 147.9048 CT 35 DG 0.071300 + 1093 H3' 7.5244 78.2957 147.9754 H1 35 DG 0.098500 + 1094 C2' 8.2002 76.1391 147.8521 CT 35 DG -0.085400 + 1095 H2'1 7.1778 75.8144 148.0455 HC 35 DG 0.071800 + 1096 H2'2 8.4308 75.6978 146.8825 HC 35 DG 0.071800 + 1097 O3' 9.3338 78.2911 146.9078 OS 35 DG -0.523200 + 1098 P 8.8304 78.3549 145.2852 P 36 DG 1.165900 + 1099 O1P 9.6346 79.4399 144.6053 O2 36 DG -0.776100 + 1100 O2P 7.3618 78.3293 145.1700 O2 36 DG -0.776100 + 1101 O5' 9.3698 76.9250 144.7564 OS 36 DG -0.495400 + 1102 C5' 10.7518 76.6645 144.5283 CI 36 DG -0.006900 + 1103 H5'1 11.2800 77.0115 145.4163 H1 36 DG 0.075400 + 1104 H5'2 11.0472 77.2209 143.6388 H1 36 DG 0.075400 + 1105 C4' 11.0864 75.2404 144.2025 CT 36 DG 0.162900 + 1106 H4' 12.1587 75.0573 144.2720 H1 36 DG 0.117600 + 1107 O4' 10.4650 74.3305 145.0876 OS 36 DG -0.369100 + 1108 C1' 10.5947 73.1431 144.2536 CT 36 DG 0.035800 + 1109 H1' 11.6277 72.8225 144.1190 H2 36 DG 0.174600 + 1110 N9 9.8792 72.0527 144.9133 N* 36 DG 0.057700 + 1111 C8 8.5966 71.9365 145.4252 CK 36 DG 0.073600 + 1112 H8 8.0066 72.8283 145.5771 H5 36 DG 0.199700 + 1113 N7 8.2233 70.7620 145.7606 NB 36 DG -0.572500 + 1114 C5 9.3473 69.9506 145.4191 CB 36 DG 0.199100 + 1115 C6 9.6293 68.5320 145.5028 C 36 DG 0.491800 + 1116 O6 8.8640 67.6402 145.8426 O 36 DG -0.569900 + 1117 N1 10.8714 68.1632 145.0156 NA 36 DG -0.505300 + 1118 H1 11.0361 67.1668 145.0047 H 36 DG 0.352000 + 1119 C2 11.7478 69.0548 144.4844 CA 36 DG 0.743200 + 1120 N2 12.7098 68.4972 143.8329 N2 36 DG -0.923000 + 1121 H21 12.8818 67.5041 143.7688 H 36 DG 0.423500 + 1122 H22 13.2343 69.0963 143.2115 H 36 DG 0.423500 + 1123 N3 11.6004 70.3895 144.4758 NC 36 DG -0.663600 + 1124 C4 10.3855 70.7772 144.9710 CB 36 DG 0.181400 + 1125 C3' 10.7337 74.8068 142.7495 CT 36 DG 0.071300 + 1126 H3' 10.0300 75.5240 142.3270 H1 36 DG 0.098500 + 1127 C2' 9.9658 73.4896 142.9225 CT 36 DG -0.085400 + 1128 H2'1 8.8886 73.5178 143.0871 HC 36 DG 0.071800 + 1129 H2'2 10.2656 72.7945 142.1382 HC 36 DG 0.071800 + 1130 O3' 12.0107 74.7878 142.0267 OS 36 DG -0.523200 + 1131 P 12.1141 74.4071 140.4976 P 37 DT 1.165900 + 1132 O1P 13.3371 75.0378 139.9346 O2 37 DT -0.776100 + 1133 O2P 10.9246 74.6565 139.7430 O2 37 DT -0.776100 + 1134 O5' 12.3873 72.8075 140.4451 OS 37 DT -0.495400 + 1135 C5' 13.6285 72.1957 140.4887 CI 37 DT -0.006900 + 1136 H5'1 13.9291 72.2226 141.5361 H1 37 DT 0.075400 + 1137 H5'2 14.2827 72.7843 139.8454 H1 37 DT 0.075400 + 1138 C4' 13.5761 70.7322 140.0532 CT 37 DT 0.162900 + 1139 H4' 14.6111 70.4027 139.9617 H1 37 DT 0.117600 + 1140 O4' 12.8792 70.0316 141.0400 OS 37 DT -0.369100 + 1141 C1' 12.2223 68.9818 140.3393 CT 37 DT 0.068000 + 1142 H1' 12.9306 68.2283 139.9950 H2 37 DT 0.180400 + 1143 N1 11.2241 68.2303 141.0554 N* 37 DT -0.023900 + 1144 C6 10.0651 68.8333 141.5013 CM 37 DT -0.220900 + 1145 H6 10.0195 69.9123 141.4905 H4 37 DT 0.260700 + 1146 C5 8.9460 68.1099 141.8925 CM 37 DT 0.002500 + 1147 C7 7.6686 68.8384 142.2177 CT 37 DT -0.226900 + 1148 H71 7.0633 68.5367 143.0725 HC 37 DT 0.077000 + 1149 H72 7.7774 69.9018 142.4306 HC 37 DT 0.077000 + 1150 H73 7.0191 68.7056 141.3525 HC 37 DT 0.077000 + 1151 C4 9.0003 66.6737 141.9541 C 37 DT 0.519400 + 1152 O4 8.0250 65.9452 142.2564 O 37 DT -0.556300 + 1153 N3 10.1902 66.1200 141.6196 NA 37 DT -0.434000 + 1154 H3 10.2658 65.1129 141.6073 H 37 DT 0.342000 + 1155 C2 11.2794 66.8470 141.0228 C 37 DT 0.567700 + 1156 O2 12.2418 66.1936 140.5870 O 37 DT -0.588100 + 1157 C3' 12.9373 70.4549 138.6955 CT 37 DT 0.071300 + 1158 H3' 12.5541 71.3319 138.1739 H1 37 DT 0.098500 + 1159 C2' 11.7484 69.5028 139.0002 CT 37 DT -0.085400 + 1160 H2'1 10.8090 70.0306 139.1648 HC 37 DT 0.071800 + 1161 H2'2 11.4948 68.7418 138.2621 HC 37 DT 0.071800 + 1162 O3' 13.8975 69.8685 137.9078 OS 37 DT -0.523200 + 1163 P 13.7720 69.6065 136.3643 P 38 DG 1.165900 + 1164 O1P 14.9190 70.0609 135.6682 O2 38 DG -0.776100 + 1165 O2P 12.4736 70.2053 136.0062 O2 38 DG -0.776100 + 1166 O5' 13.6693 68.0044 136.2614 OS 38 DG -0.495400 + 1167 C5' 14.8713 67.2429 136.4067 CI 38 DG -0.006900 + 1168 H5'1 15.2289 67.2167 137.4361 H1 38 DG 0.075400 + 1169 H5'2 15.5906 67.7061 135.7313 H1 38 DG 0.075400 + 1170 C4' 14.8437 65.7537 136.0118 CT 38 DG 0.162900 + 1171 H4' 15.8192 65.2743 136.0938 H1 38 DG 0.117600 + 1172 O4' 13.9738 65.0715 136.9366 OS 38 DG -0.369100 + 1173 C1' 12.9049 64.4894 136.2166 CT 38 DG 0.035800 + 1174 H1' 13.0593 63.4415 135.9592 H2 38 DG 0.174600 + 1175 N9 11.6829 64.5996 137.0486 N* 38 DG 0.057700 + 1176 C8 11.1184 65.8026 137.4284 CK 38 DG 0.073600 + 1177 H8 11.5758 66.7392 137.1457 H5 38 DG 0.199700 + 1178 N7 9.9011 65.6614 138.0543 NB 38 DG -0.572500 + 1179 C5 9.7848 64.2629 138.0485 CB 38 DG 0.199100 + 1180 C6 8.7175 63.4961 138.6081 C 38 DG 0.491800 + 1181 O6 7.6939 63.7765 139.2480 O 38 DG -0.569900 + 1182 N1 8.8700 62.1808 138.3563 NA 38 DG -0.505300 + 1183 H1 8.0915 61.6072 138.6479 H 38 DG 0.352000 + 1184 C2 9.8243 61.6069 137.5463 CA 38 DG 0.743200 + 1185 N2 9.9004 60.2879 137.4826 N2 38 DG -0.923000 + 1186 H21 9.1059 59.7115 137.7207 H 38 DG 0.423500 + 1187 H22 10.5887 59.8233 136.9079 H 38 DG 0.423500 + 1188 N3 10.9077 62.2806 137.0995 NC 38 DG -0.663600 + 1189 C4 10.7856 63.6225 137.3362 CB 38 DG 0.181400 + 1190 C3' 14.3236 65.5363 134.5765 CT 38 DG 0.071300 + 1191 H3' 14.3873 66.4747 134.0256 H1 38 DG 0.098500 + 1192 C2' 12.8534 65.3051 134.9393 CT 38 DG -0.085400 + 1193 H2'1 12.3510 66.2628 135.0748 HC 38 DG 0.071800 + 1194 H2'2 12.2843 64.7573 134.1882 HC 38 DG 0.071800 + 1195 O3' 14.7372 64.3524 133.9137 OS 38 DG -0.523200 + 1196 P 16.0138 64.2372 132.9948 P 39 DC 1.165900 + 1197 O1P 17.2785 64.2680 133.8296 O2 39 DC -0.776100 + 1198 O2P 15.9189 65.1709 131.8978 O2 39 DC -0.776100 + 1199 O5' 15.9714 62.7561 132.4200 OS 39 DC -0.495400 + 1200 C5' 16.4377 61.6135 133.1941 CI 39 DC -0.006900 + 1201 H5'1 15.9961 61.7933 134.1743 H1 39 DC 0.075400 + 1202 H5'2 17.5243 61.5464 133.2469 H1 39 DC 0.075400 + 1203 C4' 16.0385 60.2471 132.5648 CT 39 DC 0.162900 + 1204 H4' 16.1666 59.4649 133.3130 H1 39 DC 0.117600 + 1205 O4' 14.6156 60.2285 132.2363 OS 39 DC -0.369100 + 1206 C1' 14.6011 59.6157 130.9374 CT 39 DC -0.011600 + 1207 H1' 14.7531 58.5393 131.0170 H2 39 DC 0.196300 + 1208 N1 13.3339 59.9676 130.1419 N* 39 DC -0.033900 + 1209 C6 12.8095 61.2398 130.1375 CM 39 DC -0.018300 + 1210 H6 13.4140 62.0365 130.5453 H4 39 DC 0.229300 + 1211 C5 11.6438 61.5516 129.4962 CM 39 DC -0.522200 + 1212 H5 11.2570 62.5452 129.3238 HA 39 DC 0.186300 + 1213 C4 10.9700 60.5190 128.8870 CA 39 DC 0.843900 + 1214 N4 9.7603 60.5230 128.4053 N2 39 DC -0.977300 + 1215 H41 9.2238 59.7719 127.9953 H 39 DC 0.431400 + 1216 H42 9.2160 61.3733 128.3765 H 39 DC 0.431400 + 1217 N3 11.4474 59.2750 128.8880 NC 39 DC -0.774800 + 1218 C2 12.5642 58.9410 129.5869 C 39 DC 0.795900 + 1219 O2 12.7139 57.7111 129.6618 O 39 DC -0.654800 + 1220 C3' 16.9062 59.9035 131.3329 CT 39 DC 0.071300 + 1221 H3' 17.8154 60.4971 131.2380 H1 39 DC 0.098500 + 1222 C2' 15.8975 60.1451 130.2454 CT 39 DC -0.085400 + 1223 H2'1 15.7703 61.2211 130.1260 HC 39 DC 0.071800 + 1224 H2'2 16.3178 59.5817 129.4123 HC 39 DC 0.071800 + 1225 O3' 17.2594 58.5762 131.3940 OS 39 DC -0.523200 + 1226 P 18.5532 57.9280 130.6666 P 40 DG 1.165900 + 1227 O1P 19.4701 57.3350 131.7047 O2 40 DG -0.776100 + 1228 O2P 19.1358 58.9927 129.7832 O2 40 DG -0.776100 + 1229 O5' 17.9407 56.6642 129.8713 OS 40 DG -0.495400 + 1230 C5' 17.2422 55.5892 130.4632 CI 40 DG -0.006900 + 1231 H5'1 16.3270 55.9380 130.9416 H1 40 DG 0.075400 + 1232 H5'2 17.9197 55.1729 131.2088 H1 40 DG 0.075400 + 1233 C4' 16.9394 54.4647 129.4681 CT 40 DG 0.162900 + 1234 H4' 16.3868 53.8033 130.1354 H1 40 DG 0.117600 + 1235 O4' 16.2272 54.8578 128.3046 OS 40 DG -0.369100 + 1236 C1' 16.3220 53.6491 127.5160 CT 40 DG 0.035800 + 1237 H1' 15.7576 52.9398 128.1214 H2 40 DG 0.174600 + 1238 N9 15.7123 53.7092 126.1448 N* 40 DG 0.057700 + 1239 C8 15.3615 54.7983 125.3519 CK 40 DG 0.073600 + 1240 H8 15.6072 55.8153 125.6200 H5 40 DG 0.199700 + 1241 N7 14.8476 54.4896 124.1737 NB 40 DG -0.572500 + 1242 C5 14.6787 53.1106 124.2692 CB 40 DG 0.199100 + 1243 C6 13.9422 52.2483 123.4013 C 40 DG 0.491800 + 1244 O6 13.3271 52.5341 122.3941 O 40 DG -0.569900 + 1245 N1 13.9376 50.9267 123.8331 NA 40 DG -0.505300 + 1246 H1 13.4714 50.2604 123.2341 H 40 DG 0.352000 + 1247 C2 14.6211 50.5431 124.9128 CA 40 DG 0.743200 + 1248 N2 14.3062 49.3542 125.2698 N2 40 DG -0.923000 + 1249 H21 13.7449 48.7697 124.6669 H 40 DG 0.423500 + 1250 H22 14.6096 49.0150 126.1714 H 40 DG 0.423500 + 1251 N3 15.1654 51.3244 125.8150 NC 40 DG -0.663600 + 1252 C4 15.2810 52.5787 125.3825 CB 40 DG 0.181400 + 1253 C3' 18.1672 53.7290 128.9091 CT 40 DG 0.071300 + 1254 H3' 18.9545 54.4825 128.9319 H1 40 DG 0.098500 + 1255 C2' 17.8078 53.3977 127.4339 CT 40 DG -0.085400 + 1256 H2'1 18.3107 54.0624 126.7315 HC 40 DG 0.071800 + 1257 H2'2 17.9713 52.3784 127.0840 HC 40 DG 0.071800 + 1258 O3' 18.4983 52.4984 129.5838 OS 40 DG -0.523200 + 1259 P 19.7342 51.4462 129.1293 P 41 DG 1.165900 + 1260 O1P 20.1168 50.7006 130.3138 O2 41 DG -0.776100 + 1261 O2P 20.7874 52.1805 128.4208 O2 41 DG -0.776100 + 1262 O5' 19.1760 50.3137 128.0916 OS 41 DG -0.495400 + 1263 C5' 18.0345 49.4772 128.4962 CI 41 DG -0.006900 + 1264 H5'1 17.1237 50.0728 128.5579 H1 41 DG 0.075400 + 1265 H5'2 18.2251 49.1570 129.5205 H1 41 DG 0.075400 + 1266 C4' 17.6997 48.2200 127.6591 CT 41 DG 0.162900 + 1267 H4' 17.0981 47.5068 128.2226 H1 41 DG 0.117600 + 1268 O4' 16.9464 48.6608 126.5338 OS 41 DG -0.369100 + 1269 C1' 17.0638 47.6215 125.6198 CT 41 DG 0.035800 + 1270 H1' 16.1709 46.9964 125.6288 H2 41 DG 0.174600 + 1271 N9 17.3013 48.1311 124.2229 N* 41 DG 0.057700 + 1272 C8 17.5471 49.3936 123.7921 CK 41 DG 0.073600 + 1273 H8 17.8079 50.1150 124.5523 H5 41 DG 0.199700 + 1274 N7 17.3038 49.5166 122.5452 NB 41 DG -0.572500 + 1275 C5 16.9862 48.2201 122.1316 CB 41 DG 0.199100 + 1276 C6 16.4924 47.7387 120.8845 C 41 DG 0.491800 + 1277 O6 16.4655 48.3240 119.7918 O 41 DG -0.569900 + 1278 N1 16.0553 46.4200 120.8520 NA 41 DG -0.505300 + 1279 H1 15.7454 45.9818 119.9964 H 41 DG 0.352000 + 1280 C2 15.9336 45.7273 121.9638 CA 41 DG 0.743200 + 1281 N2 15.5770 44.4851 121.8053 N2 41 DG -0.923000 + 1282 H21 15.2761 44.2248 120.8770 H 41 DG 0.423500 + 1283 H22 15.4789 43.8243 122.5628 H 41 DG 0.423500 + 1284 N3 16.3406 46.0803 123.2126 NC 41 DG -0.663600 + 1285 C4 16.8937 47.3621 123.1883 CB 41 DG 0.181400 + 1286 C3' 18.9477 47.5009 127.1986 CT 41 DG 0.071300 + 1287 H3' 19.6460 48.1693 126.6950 H1 41 DG 0.098500 + 1288 C2' 18.2077 46.7089 126.1161 CT 41 DG -0.085400 + 1289 H2'1 18.9228 46.4285 125.3427 HC 41 DG 0.071800 + 1290 H2'2 17.7631 45.8046 126.5317 HC 41 DG 0.071800 + 1291 O3' 19.5478 46.6519 128.2211 OS 41 DG -0.523200 + 1292 P 20.7848 45.6773 127.7964 P 42 DA 1.165900 + 1293 O1P 20.9730 44.7407 128.9594 O2 42 DA -0.776100 + 1294 O2P 21.8932 46.5836 127.4742 O2 42 DA -0.776100 + 1295 O5' 20.3494 44.8555 126.5352 OS 42 DA -0.495400 + 1296 C5' 19.6752 43.5529 126.5840 CI 42 DA -0.006900 + 1297 H5'1 18.7831 43.7109 127.1901 H1 42 DA 0.075400 + 1298 H5'2 20.4068 42.8811 127.0330 H1 42 DA 0.075400 + 1299 C4' 19.2135 42.8770 125.2261 CT 42 DA 0.162900 + 1300 H4' 18.3911 42.1837 125.4022 H1 42 DA 0.117600 + 1301 O4' 18.7727 43.9028 124.3063 OS 42 DA -0.369100 + 1302 C1' 18.7516 43.1697 123.0490 CT 42 DA 0.043100 + 1303 H1' 17.7813 42.6767 122.9906 H2 42 DA 0.183800 + 1304 N9 18.9454 44.0504 121.8978 N* 42 DA -0.026800 + 1305 C8 19.2984 45.3850 121.8705 CK 42 DA 0.160700 + 1306 H8 19.7195 45.9735 122.6722 H5 42 DA 0.187700 + 1307 N7 19.1649 45.8568 120.6153 NB 42 DA -0.617500 + 1308 C5 18.7881 44.8146 119.8177 CB 42 DA 0.072500 + 1309 C6 18.3532 44.5980 118.4402 CA 42 DA 0.689700 + 1310 N6 18.2002 45.5195 117.4560 N2 42 DA -0.912300 + 1311 H61 17.8554 45.1582 116.5781 H 42 DA 0.416700 + 1312 H62 18.2477 46.4967 117.7069 H 42 DA 0.416700 + 1313 N1 18.0030 43.4057 118.0482 NC 42 DA -0.762400 + 1314 C2 17.9732 42.4370 118.8911 CQ 42 DA 0.571600 + 1315 H2 17.5799 41.5307 118.4548 H5 42 DA 0.059800 + 1316 N3 18.1630 42.4949 120.1837 NC 42 DA -0.741700 + 1317 C4 18.5738 43.7418 120.6249 CB 42 DA 0.380000 + 1318 C3' 20.3822 42.1368 124.5629 CT 42 DA 0.071300 + 1319 H3' 21.2485 42.7919 124.6555 H1 42 DA 0.098500 + 1320 C2' 19.9173 42.1070 123.1491 CT 42 DA -0.085400 + 1321 H2'1 20.7882 42.2639 122.5126 HC 42 DA 0.071800 + 1322 H2'2 19.5146 41.1451 122.8316 HC 42 DA 0.071800 + 1323 O3' 20.4343 40.8826 125.0771 OS 42 DA -0.523200 + 1324 P 21.5956 39.7748 124.7310 P 43 DT 1.165900 + 1325 O1P 21.2214 38.4863 125.3708 O2 43 DT -0.776100 + 1326 O2P 22.9710 40.2316 124.9923 O2 43 DT -0.776100 + 1327 O5' 21.5577 39.3979 123.1477 OS 43 DT -0.495400 + 1328 C5' 20.5546 38.5447 122.5831 CI 43 DT -0.006900 + 1329 H5'1 19.6277 38.9797 122.9569 H1 43 DT 0.075400 + 1330 H5'2 20.6252 37.5072 122.9099 H1 43 DT 0.075400 + 1331 C4' 20.5878 38.3931 121.0339 CT 43 DT 0.162900 + 1332 H4' 19.8169 37.7194 120.6598 H1 43 DT 0.117600 + 1333 O4' 20.2998 39.6331 120.4864 OS 43 DT -0.369100 + 1334 C1' 21.0687 39.7370 119.2627 CT 43 DT 0.068000 + 1335 H1' 20.5843 39.2001 118.4472 H2 43 DT 0.180400 + 1336 N1 21.1098 41.1735 118.8985 N* 43 DT -0.023900 + 1337 C6 21.6295 42.0919 119.8129 CM 43 DT -0.220900 + 1338 H6 21.7190 41.7807 120.8432 H4 43 DT 0.260700 + 1339 C5 22.0528 43.3165 119.3651 CM 43 DT 0.002500 + 1340 C7 22.7936 44.3266 120.3059 CT 43 DT -0.226900 + 1341 H71 23.0104 43.8619 121.2677 HC 43 DT 0.077000 + 1342 H72 23.7402 44.6347 119.8619 HC 43 DT 0.077000 + 1343 H73 22.2266 45.2455 120.4553 HC 43 DT 0.077000 + 1344 C4 22.0056 43.6438 117.9402 C 43 DT 0.519400 + 1345 O4 22.3964 44.6313 117.3598 O 43 DT -0.556300 + 1346 N3 21.3915 42.6564 117.1988 NA 43 DT -0.434000 + 1347 H3 21.3530 42.7676 116.1957 H 43 DT 0.342000 + 1348 C2 20.9237 41.4498 117.5616 C 43 DT 0.567700 + 1349 O2 20.3859 40.7075 116.7397 O 43 DT -0.588100 + 1350 C3' 21.9026 37.8058 120.4067 CT 43 DT 0.071300 + 1351 H3' 22.6129 37.4476 121.1519 H1 43 DT 0.098500 + 1352 C2' 22.3765 39.0565 119.6844 CT 43 DT -0.085400 + 1353 H2'1 22.9497 39.7009 120.3510 HC 43 DT 0.071800 + 1354 H2'2 22.8727 38.9124 118.7246 HC 43 DT 0.071800 + 1355 O3' 21.6620 36.6648 119.5371 OS 43 DT -0.523200 + 1356 P 21.3657 35.2490 120.1100 P 44 DA 1.165900 + 1357 O1P 19.9616 35.2933 120.5755 O2 44 DA -0.776100 + 1358 O2P 22.4549 34.7989 120.9832 O2 44 DA -0.776100 + 1359 O5' 21.4712 34.4780 118.7202 OS 44 DA -0.495400 + 1360 C5' 20.4866 34.5539 117.7004 CI 44 DA -0.006900 + 1361 H5'1 20.3149 35.5832 117.3856 H1 44 DA 0.075400 + 1362 H5'2 19.5860 34.2450 118.2312 H1 44 DA 0.075400 + 1363 C4' 20.5242 33.6152 116.4025 CT 44 DA 0.162900 + 1364 H4' 19.5791 33.6371 115.8599 H1 44 DA 0.117600 + 1365 O4' 21.4599 34.1409 115.3983 OS 44 DA -0.369100 + 1366 C1' 21.5258 33.0712 114.4117 CT 44 DA 0.043100 + 1367 H1' 20.5253 33.0140 113.9828 H2 44 DA 0.183800 + 1368 N9 22.5121 33.2121 113.3060 N* 44 DA -0.026800 + 1369 C8 23.7820 33.7489 113.3771 CK 44 DA 0.160700 + 1370 H8 24.2115 34.2630 114.2242 H5 44 DA 0.187700 + 1371 N7 24.6073 33.4855 112.3615 NB 44 DA -0.617500 + 1372 C5 23.7498 32.7813 111.4937 CB 44 DA 0.072500 + 1373 C6 23.8674 32.2185 110.2140 CA 44 DA 0.689700 + 1374 N6 25.1048 32.1294 109.6077 N2 44 DA -0.912300 + 1375 H61 25.3024 31.7259 108.7031 H 44 DA 0.416700 + 1376 H62 25.8695 32.5232 110.1371 H 44 DA 0.416700 + 1377 N1 22.8512 31.7251 109.5696 NC 44 DA -0.762400 + 1378 C2 21.6693 31.6601 110.1657 CQ 44 DA 0.571600 + 1379 H2 20.8334 31.1751 109.6837 H5 44 DA 0.059800 + 1380 N3 21.3978 31.9989 111.4517 NC 44 DA -0.741700 + 1381 C4 22.4966 32.6571 112.0091 CB 44 DA 0.380000 + 1382 C3' 20.7382 32.1007 116.5625 CT 44 DA 0.071300 + 1383 H3' 21.3343 31.8662 117.4445 H1 44 DA 0.098500 + 1384 C2' 21.5985 31.7819 115.2791 CT 44 DA -0.085400 + 1385 H2'1 22.5931 31.4661 115.5939 HC 44 DA 0.071800 + 1386 H2'2 21.0763 31.0433 114.6709 HC 44 DA 0.071800 + 1387 O3' 19.5643 31.3864 116.7058 OS 44 DA -0.523200 + 1388 P 19.5474 29.7869 116.7137 P 45 DT 1.165900 + 1389 O1P 18.4013 29.2420 117.4554 O2 45 DT -0.776100 + 1390 O2P 20.8197 29.2428 117.1274 O2 45 DT -0.776100 + 1391 O5' 19.3040 29.2256 115.1733 OS 45 DT -0.495400 + 1392 C5' 18.1728 29.4856 114.4168 CI 45 DT -0.006900 + 1393 H5'1 18.0470 30.5568 114.2594 H1 45 DT 0.075400 + 1394 H5'2 17.3176 29.0633 114.9446 H1 45 DT 0.075400 + 1395 C4' 18.2999 28.8988 113.0220 CT 45 DT 0.162900 + 1396 H4' 17.4792 29.1417 112.3470 H1 45 DT 0.117600 + 1397 O4' 19.5579 29.4105 112.5156 OS 45 DT -0.369100 + 1398 C1' 19.8628 28.4275 111.4882 CT 45 DT 0.068000 + 1399 H1' 19.2122 28.4538 110.6140 H2 45 DT 0.180400 + 1400 N1 21.2723 28.4161 110.9901 N* 45 DT -0.023900 + 1401 C6 22.3406 28.8819 111.7357 CM 45 DT -0.220900 + 1402 H6 22.1306 29.4002 112.6596 H4 45 DT 0.260700 + 1403 C5 23.5922 28.7569 111.3210 CM 45 DT 0.002500 + 1404 C7 24.6409 29.3497 112.1501 CT 45 DT -0.226900 + 1405 H71 24.9197 28.7156 112.9917 HC 45 DT 0.077000 + 1406 H72 25.5855 29.4601 111.6175 HC 45 DT 0.077000 + 1407 H73 24.4097 30.3433 112.5340 HC 45 DT 0.077000 + 1408 C4 23.9372 28.2342 109.9903 C 45 DT 0.519400 + 1409 O4 25.0349 28.2007 109.4501 O 45 DT -0.556300 + 1410 N3 22.8661 27.8519 109.2259 NA 45 DT -0.434000 + 1411 H3 23.0474 27.4365 108.3233 H 45 DT 0.342000 + 1412 C2 21.5344 27.9604 109.6934 C 45 DT 0.567700 + 1413 O2 20.6295 27.5454 108.9267 O 45 DT -0.588100 + 1414 C3' 18.4074 27.3409 113.0171 CT 45 DT 0.071300 + 1415 H3' 18.4090 27.0081 114.0550 H1 45 DT 0.098500 + 1416 C2' 19.6464 27.0699 112.1878 CT 45 DT -0.085400 + 1417 H2'1 20.5309 26.9172 112.8062 HC 45 DT 0.071800 + 1418 H2'2 19.5030 26.2835 111.4468 HC 45 DT 0.071800 + 1419 O3' 17.2484 26.9302 112.3149 OS 45 DT -0.523200 + 1420 P 16.8555 25.3845 112.1283 P 46 DC 1.165900 + 1421 O1P 15.3945 25.3634 112.1359 O2 46 DC -0.776100 + 1422 O2P 17.6110 24.5478 113.0977 O2 46 DC -0.776100 + 1423 O5' 17.3752 24.8024 110.7091 OS 46 DC -0.495400 + 1424 C5' 16.7561 25.3337 109.5607 CI 46 DC -0.006900 + 1425 H5'1 16.8234 26.4203 109.6154 H1 46 DC 0.075400 + 1426 H5'2 15.7262 24.9929 109.4553 H1 46 DC 0.075400 + 1427 C4' 17.2916 24.9047 108.2076 CT 46 DC 0.162900 + 1428 H4' 17.0154 25.6303 107.4425 H1 46 DC 0.117600 + 1429 O4' 18.6582 25.0204 108.1624 OS 46 DC -0.369100 + 1430 C1' 19.2059 24.2610 107.1287 CT 46 DC -0.011600 + 1431 H1' 19.2141 24.8754 106.2284 H2 46 DC 0.196300 + 1432 N1 20.6948 23.8482 107.2900 N* 46 DC -0.033900 + 1433 C6 21.4587 24.2115 108.3864 CM 46 DC -0.018300 + 1434 H6 20.9728 24.7106 109.2118 H4 46 DC 0.229300 + 1435 C5 22.8192 23.9429 108.4029 CM 46 DC -0.522200 + 1436 H5 23.2915 24.2173 109.3346 HA 46 DC 0.186300 + 1437 C4 23.3715 23.2322 107.2878 CA 46 DC 0.843900 + 1438 N4 24.6501 22.8490 107.1606 N2 46 DC -0.977300 + 1439 H41 25.0214 22.2082 106.4739 H 46 DC 0.431400 + 1440 H42 25.2840 23.0674 107.9159 H 46 DC 0.431400 + 1441 N3 22.6036 22.9118 106.2326 NC 46 DC -0.774800 + 1442 C2 21.2782 23.1579 106.2081 C 46 DC 0.795900 + 1443 O2 20.7293 22.9756 105.1006 O 46 DC -0.654800 + 1444 C3' 16.9488 23.4939 107.7507 CT 46 DC 0.071300 + 1445 H3' 16.8826 22.8200 108.6048 H1 46 DC 0.098500 + 1446 C2' 18.2801 23.0753 107.0173 CT 46 DC -0.085400 + 1447 H2'1 18.6531 22.1621 107.4811 HC 46 DC 0.071800 + 1448 H2'2 18.0831 22.8501 105.9692 HC 46 DC 0.071800 + 1449 O3' 15.8128 23.3282 106.9249 OS 46 DC -0.523200 + 1450 P 15.1887 21.9234 106.5718 P 47 DT 1.165900 + 1451 O1P 13.7920 22.2093 106.0921 O2 47 DT -0.776100 + 1452 O2P 15.3466 21.0959 107.7748 O2 47 DT -0.776100 + 1453 O5' 15.9449 21.3487 105.2990 OS 47 DT -0.495400 + 1454 C5' 16.0214 22.1288 104.1681 CI 47 DT -0.006900 + 1455 H5'1 16.3754 23.1288 104.4188 H1 47 DT 0.075400 + 1456 H5'2 14.9951 22.2141 103.8110 H1 47 DT 0.075400 + 1457 C4' 16.8809 21.5053 103.0315 CT 47 DT 0.162900 + 1458 H4' 17.0144 22.2234 102.2225 H1 47 DT 0.117600 + 1459 O4' 18.1719 21.2030 103.5477 OS 47 DT -0.369100 + 1460 C1' 18.7113 20.3940 102.5276 CT 47 DT 0.068000 + 1461 H1' 18.8991 20.9164 101.5896 H2 47 DT 0.180400 + 1462 N1 20.1198 19.9531 102.9119 N* 47 DT -0.023900 + 1463 C6 20.6293 19.9722 104.2130 CM 47 DT -0.220900 + 1464 H6 20.1120 20.5774 104.9427 H4 47 DT 0.260700 + 1465 C5 21.7406 19.3226 104.5409 CM 47 DT 0.002500 + 1466 C7 22.2874 19.4019 105.9800 CT 47 DT -0.226900 + 1467 H71 23.2502 19.8983 105.8589 HC 47 DT 0.077000 + 1468 H72 21.7507 20.1193 106.6009 HC 47 DT 0.077000 + 1469 H73 22.3856 18.4188 106.4406 HC 47 DT 0.077000 + 1470 C4 22.4271 18.3837 103.6471 C 47 DT 0.519400 + 1471 O4 23.4315 17.7051 103.8402 O 47 DT -0.556300 + 1472 N3 21.9955 18.5129 102.3750 NA 47 DT -0.434000 + 1473 H3 22.4341 17.9175 101.6870 H 47 DT 0.342000 + 1474 C2 20.8296 19.1899 101.9948 C 47 DT 0.567700 + 1475 O2 20.5173 19.2115 100.8088 O 47 DT -0.588100 + 1476 C3' 16.4309 20.0838 102.4383 CT 47 DT 0.071300 + 1477 H3' 15.8306 19.5915 103.2035 H1 47 DT 0.098500 + 1478 C2' 17.7305 19.3203 102.1887 CT 47 DT -0.085400 + 1479 H2'1 17.8466 18.4805 102.8739 HC 47 DT 0.071800 + 1480 H2'2 17.8290 18.9960 101.1527 HC 47 DT 0.071800 + 1481 O3' 15.7352 20.2388 101.2384 OS 47 DT -0.523200 + 1482 P 15.0128 18.9875 100.4873 P 48 DC 1.165900 + 1483 O1P 14.0508 19.5969 99.5589 O2 48 DC -0.776100 + 1484 O2P 14.4921 18.0231 101.4775 O2 48 DC -0.776100 + 1485 O5' 16.1889 18.2810 99.6734 OS 48 DC -0.495400 + 1486 C5' 16.8822 18.9757 98.6776 CI 48 DC -0.006900 + 1487 H5'1 17.5107 19.7067 99.1863 H1 48 DC 0.075400 + 1488 H5'2 16.2131 19.5622 98.0480 H1 48 DC 0.075400 + 1489 C4' 17.7583 18.1100 97.7690 CT 48 DC 0.162900 + 1490 H4' 18.1812 18.7854 97.0253 H1 48 DC 0.117600 + 1491 O4' 18.6818 17.5556 98.6643 OS 48 DC -0.369100 + 1492 C1' 19.2079 16.5323 97.9088 CT 48 DC -0.011600 + 1493 H1' 19.7006 17.0328 97.0752 H2 48 DC 0.196300 + 1494 N1 20.2256 15.6596 98.5721 N* 48 DC -0.033900 + 1495 C6 20.2001 15.3386 99.9198 CM 48 DC -0.018300 + 1496 H6 19.5099 15.9742 100.4546 H4 48 DC 0.229300 + 1497 C5 20.9708 14.3415 100.4298 CM 48 DC -0.522200 + 1498 H5 20.8323 14.0816 101.4688 HA 48 DC 0.186300 + 1499 C4 21.7374 13.6307 99.5469 CA 48 DC 0.843900 + 1500 N4 22.5152 12.6033 99.9007 N2 48 DC -0.977300 + 1501 H41 23.0079 12.2420 99.0964 H 48 DC 0.431400 + 1502 H42 22.7171 12.3207 100.8491 H 48 DC 0.431400 + 1503 N3 21.8298 13.9261 98.2997 NC 48 DC -0.774800 + 1504 C2 21.0399 14.9222 97.7221 C 48 DC 0.795900 + 1505 O2 21.1842 15.1628 96.5297 O 48 DC -0.654800 + 1506 C3' 17.1385 16.9303 96.9922 CT 48 DC 0.071300 + 1507 H3' 16.1131 16.7226 97.2983 H1 48 DC 0.098500 + 1508 C2' 18.0810 15.7864 97.1967 CT 48 DC -0.085400 + 1509 H2'1 17.4709 15.1503 97.8380 HC 48 DC 0.071800 + 1510 H2'2 18.4199 15.3281 96.2676 HC 48 DC 0.071800 + 1511 O3' 17.1635 17.4064 95.6411 OS 48 DC -0.523200 + 1512 P 16.4960 16.5340 94.4402 P 49 DG 1.165900 + 1513 O1P 15.8317 17.4163 93.4472 O2 49 DG -0.776100 + 1514 O2P 15.7805 15.3202 94.9058 O2 49 DG -0.776100 + 1515 O5' 17.8053 15.9554 93.6783 OS 49 DG -0.495400 + 1516 C5' 18.8622 16.8113 93.2251 CI 49 DG -0.006900 + 1517 H5'1 19.4357 17.2540 94.0395 H1 49 DG 0.075400 + 1518 H5'2 18.4405 17.4629 92.4598 H1 49 DG 0.075400 + 1519 C4' 19.8807 15.8711 92.4996 CT 49 DG 0.162900 + 1520 H4' 20.7356 16.4629 92.1726 H1 49 DG 0.117600 + 1521 O4' 20.4094 14.9081 93.3898 OS 49 DG -0.369100 + 1522 C1' 20.4426 13.6874 92.6546 CT 49 DG 0.035800 + 1523 H1' 21.3056 13.7781 91.9949 H2 49 DG 0.174600 + 1524 N9 20.7090 12.4882 93.4781 N* 49 DG 0.057700 + 1525 C8 20.4223 12.2997 94.8331 CK 49 DG 0.073600 + 1526 H8 19.8587 13.0447 95.3750 H5 49 DG 0.199700 + 1527 N7 20.8545 11.1858 95.2925 NB 49 DG -0.572500 + 1528 C5 21.4752 10.6065 94.1756 CB 49 DG 0.199100 + 1529 C6 22.2435 9.3387 94.0275 C 49 DG 0.491800 + 1530 O6 22.5307 8.4943 94.8265 O 49 DG -0.569900 + 1531 N1 22.6556 9.0970 92.7941 NA 49 DG -0.505300 + 1532 H1 22.9022 8.1258 92.6671 H 49 DG 0.352000 + 1533 C2 22.4541 9.9797 91.7902 CA 49 DG 0.743200 + 1534 N2 23.0583 9.7607 90.6283 N2 49 DG -0.923000 + 1535 H21 23.7148 9.0020 90.5118 H 49 DG 0.423500 + 1536 H22 22.7207 10.3853 89.9099 H 49 DG 0.423500 + 1537 N3 21.6868 11.0624 91.7835 NC 49 DG -0.663600 + 1538 C4 21.2915 11.3308 93.0420 CB 49 DG 0.181400 + 1539 C3' 19.3001 15.1347 91.2483 CT 49 DG 0.071300 + 1540 H3' 18.2861 15.5159 91.1276 H1 49 DG 0.098500 + 1541 C2' 19.1583 13.6878 91.7464 CT 49 DG -0.085400 + 1542 H2'1 18.2759 13.6699 92.3860 HC 49 DG 0.071800 + 1543 H2'2 19.2282 12.9786 90.9216 HC 49 DG 0.071800 + 1544 O3' 20.1330 15.1439 90.0827 OS 49 DG -0.523200 + 1545 P 19.6671 14.5327 88.6352 P 50 DG 1.165900 + 1546 O1P 19.9299 15.5678 87.6329 O2 50 DG -0.776100 + 1547 O2P 18.2634 14.1240 88.8147 O2 50 DG -0.776100 + 1548 O5' 20.5418 13.2609 88.3488 OS 50 DG -0.495400 + 1549 C5' 21.9809 13.2639 88.1459 CI 50 DG -0.006900 + 1550 H5'1 22.4396 13.4050 89.1246 H1 50 DG 0.075400 + 1551 H5'2 22.2166 14.1108 87.5015 H1 50 DG 0.075400 + 1552 C4' 22.5148 12.0056 87.4611 CT 50 DG 0.162900 + 1553 H4' 23.6005 12.0999 87.4418 H1 50 DG 0.117600 + 1554 O4' 22.1718 10.7998 88.1324 OS 50 DG -0.369100 + 1555 C1' 22.3178 9.7300 87.2043 CT 50 DG 0.035800 + 1556 H1' 23.3751 9.7861 86.9453 H2 50 DG 0.174600 + 1557 N9 21.8100 8.4072 87.5825 N* 50 DG 0.057700 + 1558 C8 20.6232 7.9871 88.0024 CK 50 DG 0.073600 + 1559 H8 19.7629 8.6190 88.1666 H5 50 DG 0.199700 + 1560 N7 20.4361 6.6707 88.1066 NB 50 DG -0.572500 + 1561 C5 21.6517 6.1524 87.5776 CB 50 DG 0.199100 + 1562 C6 22.0216 4.7825 87.3421 C 50 DG 0.491800 + 1563 O6 21.5190 3.6884 87.5498 O 50 DG -0.569900 + 1564 N1 23.2559 4.7127 86.7326 NA 50 DG -0.505300 + 1565 H1 23.6493 3.8341 86.4271 H 50 DG 0.352000 + 1566 C2 24.0665 5.8314 86.6092 CA 50 DG 0.743200 + 1567 N2 25.2631 5.7125 86.1126 N2 50 DG -0.923000 + 1568 H21 25.6451 4.8197 85.8349 H 50 DG 0.423500 + 1569 H22 25.7779 6.5674 85.9570 H 50 DG 0.423500 + 1570 N3 23.8272 7.1087 86.8487 NC 50 DG -0.663600 + 1571 C4 22.5255 7.2126 87.3412 CB 50 DG 0.181400 + 1572 C3' 21.9577 11.7684 86.0610 CT 50 DG 0.071300 + 1573 H3' 21.0532 12.3373 85.8459 H1 50 DG 0.098500 + 1574 C2' 21.5182 10.2999 86.0451 CT 50 DG -0.085400 + 1575 H2'1 20.4656 10.2024 86.3109 HC 50 DG 0.071800 + 1576 H2'2 21.7169 9.8995 85.0510 HC 50 DG 0.071800 + 1577 O3' 23.0598 11.9807 85.1048 OS 50 DG -0.523200 + 1578 P 22.9484 12.1605 83.5790 P 51 DT 1.165900 + 1579 O1P 23.7827 13.2829 83.2403 O2 51 DT -0.776100 + 1580 O2P 21.5038 12.2944 83.2528 O2 51 DT -0.776100 + 1581 O5' 23.4954 10.7273 82.9484 OS 51 DT -0.495400 + 1582 C5' 24.8343 10.3356 83.2271 CI 51 DT -0.006900 + 1583 H5'1 24.9917 10.4154 84.3028 H1 51 DT 0.075400 + 1584 H5'2 25.4825 11.0203 82.6801 H1 51 DT 0.075400 + 1585 C4' 25.1908 8.8631 82.9995 CT 51 DT 0.162900 + 1586 H4' 26.2027 8.5975 83.3053 H1 51 DT 0.117600 + 1587 O4' 24.2945 7.9874 83.5934 OS 51 DT -0.369100 + 1588 C1' 24.5058 6.6864 83.0633 CT 51 DT 0.068000 + 1589 H1' 25.3859 6.2630 83.5474 H2 51 DT 0.180400 + 1590 N1 23.2846 5.7901 83.1523 N* 51 DT -0.023900 + 1591 C6 22.1225 6.2237 83.7325 CM 51 DT -0.220900 + 1592 H6 21.9236 7.2422 84.0316 H4 51 DT 0.260700 + 1593 C5 21.0862 5.3891 83.8175 CM 51 DT 0.002500 + 1594 C7 19.8374 5.9796 84.4512 CT 51 DT -0.226900 + 1595 H71 19.0395 6.2652 83.7658 HC 51 DT 0.077000 + 1596 H72 19.3279 5.2096 85.0304 HC 51 DT 0.077000 + 1597 H73 20.0213 6.8300 85.1079 HC 51 DT 0.077000 + 1598 C4 21.2330 3.9690 83.4085 C 51 DT 0.519400 + 1599 O4 20.3701 3.0754 83.3949 O 51 DT -0.556300 + 1600 N3 22.4275 3.6038 82.9155 NA 51 DT -0.434000 + 1601 H3 22.5657 2.6452 82.6289 H 51 DT 0.342000 + 1602 C2 23.5050 4.4807 82.7091 C 51 DT 0.567700 + 1603 O2 24.5522 4.0222 82.2199 O 51 DT -0.588100 + 1604 C3' 25.0845 8.4902 81.5217 CT 51 DT 0.071300 + 1605 H3' 24.1810 8.9160 81.0853 H1 51 DT 0.098500 + 1606 C2' 24.8289 6.9820 81.5962 CT 51 DT -0.085400 + 1607 H2'1 23.8837 6.8043 81.0834 HC 51 DT 0.071800 + 1608 H2'2 25.7054 6.3935 81.3250 HC 51 DT 0.071800 + 1609 O3' 26.3120 8.7588 80.8378 OS 51 DT -0.523200 + 1610 P 26.4296 8.5645 79.2028 P 52 DA 1.165900 + 1611 O1P 27.5960 9.2609 78.6540 O2 52 DA -0.776100 + 1612 O2P 25.1160 8.8540 78.6153 O2 52 DA -0.776100 + 1613 O5' 26.6679 7.1325 79.0485 OS 52 DA -0.495400 + 1614 C5' 27.9079 6.5752 79.5826 CI 52 DA -0.006900 + 1615 H5'1 28.1048 6.6630 80.6511 H1 52 DA 0.075400 + 1616 H5'2 28.7527 6.9770 79.0232 H1 52 DA 0.075400 + 1617 C4' 28.0704 5.0481 79.2100 CT 52 DA 0.162900 + 1618 H4' 28.9121 4.6240 79.7575 H1 52 DA 0.117600 + 1619 O4' 26.9659 4.2986 79.6613 OS 52 DA -0.369100 + 1620 C1' 26.9952 3.0788 78.9809 CT 52 DA 0.043100 + 1621 H1' 27.9052 2.5288 79.2206 H2 52 DA 0.183800 + 1622 N9 25.7652 2.3163 79.0082 N* 52 DA -0.026800 + 1623 C8 24.5353 2.5996 79.5067 CK 52 DA 0.160700 + 1624 H8 24.3892 3.5541 79.9904 H5 52 DA 0.187700 + 1625 N7 23.6477 1.6353 79.3625 NB 52 DA -0.617500 + 1626 C5 24.4002 0.6096 78.7126 CB 52 DA 0.072500 + 1627 C6 24.1109 -0.6269 78.1158 CA 52 DA 0.689700 + 1628 N6 22.9930 -1.2801 78.1133 N2 52 DA -0.912300 + 1629 H61 22.9686 -2.0109 77.4166 H 52 DA 0.416700 + 1630 H62 22.1574 -1.0545 78.6339 H 52 DA 0.416700 + 1631 N1 25.0296 -1.3220 77.5004 NC 52 DA -0.762400 + 1632 C2 26.2767 -0.7726 77.4031 CQ 52 DA 0.571600 + 1633 H2 26.9154 -1.3784 76.7774 H5 52 DA 0.059800 + 1634 N3 26.6539 0.4066 77.7924 NC 52 DA -0.741700 + 1635 C4 25.6852 1.0034 78.5160 CB 52 DA 0.380000 + 1636 C3' 28.1776 4.7066 77.7107 CT 52 DA 0.071300 + 1637 H3' 27.7845 5.5310 77.1158 H1 52 DA 0.098500 + 1638 C2' 27.1635 3.5307 77.5793 CT 52 DA -0.085400 + 1639 H2'1 26.2091 3.9474 77.2575 HC 52 DA 0.071800 + 1640 H2'2 27.5923 2.7675 76.9298 HC 52 DA 0.071800 + 1641 O3' 29.4739 4.2942 77.3251 OS 52 DA -0.523200 + 1642 P 29.9567 4.0116 75.8944 P 53 DG 1.165900 + 1643 O1P 31.4154 4.0548 76.0494 O2 53 DG -0.776100 + 1644 O2P 29.3426 4.9969 74.9537 O2 53 DG -0.776100 + 1645 O5' 29.5772 2.4988 75.4565 OS 53 DG -0.495400 + 1646 C5' 29.8322 1.4393 76.3256 CI 53 DG -0.006900 + 1647 H5'1 28.8983 1.1792 76.8239 H1 53 DG 0.075400 + 1648 H5'2 30.6174 1.6609 77.0484 H1 53 DG 0.075400 + 1649 C4' 30.2396 0.1742 75.5446 CT 53 DG 0.162900 + 1650 H4' 30.4749 -0.6079 76.2665 H1 53 DG 0.117600 + 1651 O4' 29.0834 -0.2687 74.8843 OS 53 DG -0.369100 + 1652 C1' 29.6234 -1.1175 73.9159 CT 53 DG 0.035800 + 1653 H1' 30.2597 -1.8913 74.3455 H2 53 DG 0.174600 + 1654 N9 28.6456 -1.6628 72.9649 N* 53 DG 0.057700 + 1655 C8 27.7323 -0.9653 72.1680 CK 53 DG 0.073600 + 1656 H8 27.6274 0.1090 72.1342 H5 53 DG 0.199700 + 1657 N7 26.9503 -1.8249 71.4806 NB 53 DG -0.572500 + 1658 C5 27.4934 -3.0788 71.7988 CB 53 DG 0.199100 + 1659 C6 27.2751 -4.3988 71.2156 C 53 DG 0.491800 + 1660 O6 26.4954 -4.6131 70.2833 O 53 DG -0.569900 + 1661 N1 27.9842 -5.4028 71.8878 NA 53 DG -0.505300 + 1662 H1 27.8412 -6.3297 71.5131 H 53 DG 0.352000 + 1663 C2 28.9007 -5.1665 72.8223 CA 53 DG 0.743200 + 1664 N2 29.6919 -6.0925 73.2774 N2 53 DG -0.923000 + 1665 H21 29.4636 -7.0567 73.0818 H 53 DG 0.423500 + 1666 H22 30.4092 -5.7837 73.9179 H 53 DG 0.423500 + 1667 N3 29.1845 -3.9847 73.3679 NC 53 DG -0.663600 + 1668 C4 28.4648 -3.0083 72.7649 CB 53 DG 0.181400 + 1669 C3' 31.3990 0.3022 74.5073 CT 53 DG 0.071300 + 1670 H3' 31.5963 1.3653 74.3693 H1 53 DG 0.098500 + 1671 C2' 30.6905 -0.2467 73.2441 CT 53 DG -0.085400 + 1672 H2'1 30.1545 0.4968 72.6543 HC 53 DG 0.071800 + 1673 H2'2 31.4419 -0.7026 72.5993 HC 53 DG 0.071800 + 1674 O3' 32.6199 -0.4281 74.8121 OS 53 DG -0.523200 + 1675 P 33.8129 -0.4906 73.8426 P 54 DT 1.165900 + 1676 O1P 35.0120 -0.7333 74.6733 O2 54 DT -0.776100 + 1677 O2P 33.8047 0.7932 73.0939 O2 54 DT -0.776100 + 1678 O5' 33.5189 -1.6997 72.7553 OS 54 DT -0.495400 + 1679 C5' 33.5086 -3.0293 73.2748 CI 54 DT -0.006900 + 1680 H5'1 32.7020 -3.0708 74.0068 H1 54 DT 0.075400 + 1681 H5'2 34.4522 -3.2421 73.7772 H1 54 DT 0.075400 + 1682 C4' 33.2346 -4.2005 72.2691 CT 54 DT 0.162900 + 1683 H4' 33.2616 -5.1086 72.8713 H1 54 DT 0.117600 + 1684 O4' 32.0090 -4.1603 71.5714 OS 54 DT -0.369100 + 1685 C1' 32.0153 -5.2116 70.6584 CT 54 DT 0.068000 + 1686 H1' 31.8653 -6.1202 71.2416 H2 54 DT 0.180400 + 1687 N1 30.9061 -5.1427 69.6688 N* 54 DT -0.023900 + 1688 C6 30.4114 -3.9265 69.3216 CM 54 DT -0.220900 + 1689 H6 30.9007 -3.0389 69.6947 H4 54 DT 0.260700 + 1690 C5 29.3233 -3.8913 68.4482 CM 54 DT 0.002500 + 1691 C7 28.7541 -2.5157 67.9837 CT 54 DT -0.226900 + 1692 H71 27.6823 -2.4900 68.1800 HC 54 DT 0.077000 + 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**** + 7 DA 185 **** 0 **** **** + 8 DC 217 **** 0 **** **** + 9 DT 247 **** 0 **** **** + 10 DA 279 **** 0 **** **** + 11 DC 311 **** 0 **** **** + 12 DC 341 **** 0 **** **** + 13 DG 371 **** 0 **** **** + 14 DA 404 **** 0 **** **** + 15 DG 436 **** 0 **** **** + 16 DA 469 **** 0 **** **** + 17 DT 501 **** 0 **** **** + 18 DA 533 **** 0 **** **** + 19 DT 565 **** 0 **** **** + 20 DC 597 **** 0 **** **** + 21 DC 627 **** 0 **** **** + 22 DG 657 **** 0 **** **** + 23 DC 690 **** 0 **** **** + 24 DA 720 **** 0 **** **** + 25 DC 752 **** 0 **** **** + 26 DC 782 **** 0 **** **** + 27 DA 812 **** 0 **** **** + 28 DA 844 **** 0 **** **** + 29 DC 876 **** 0 **** **** + 30 DG3 906 **** 0 **** **** + 31 DC5 940 **** 0 **** **** + 32 DG 968 **** 0 **** **** + 33 DT 1001 **** 0 **** **** + 34 DT 1033 **** 0 **** **** + 35 DG 1065 **** 0 **** **** + 36 DG 1098 **** 0 **** **** + 37 DT 1131 **** 0 **** **** + 38 DG 1163 **** 0 **** **** + 39 DC 1196 **** 0 **** **** + 40 DG 1226 **** 0 **** **** + 41 DG 1259 **** 0 **** **** + 42 DA 1292 **** 0 **** **** + 43 DT 1324 **** 0 **** **** + 44 DA 1356 **** 0 **** **** + 45 DT 1388 **** 0 **** **** + 46 DC 1420 **** 0 **** **** + 47 DT 1450 **** 0 **** **** + 48 DC 1482 **** 0 **** **** + 49 DG 1512 **** 0 **** **** + 50 DG 1545 **** 0 **** **** + 51 DT 1578 **** 0 **** **** + 52 DA 1610 **** 0 **** **** + 53 DG 1642 **** 0 **** **** + 54 DT 1675 **** 0 **** **** + 55 DG 1707 **** 0 **** **** + 56 DG 1740 **** 0 **** **** + 57 DG 1773 **** 0 **** **** + 58 DA 1806 **** 0 **** **** + 59 DT 1838 **** 0 **** **** + 60 DA3 1870 **** 0 **** **** diff --git a/test/Test_Vector/vtest.dat.14.save b/test/Test_Vector/vtest.dat.14.save new file mode 100644 index 0000000000..f1394fb34b --- /dev/null +++ b/test/Test_Vector/vtest.dat.14.save @@ -0,0 +1,2 @@ +#Frame V0 V0[Mag] + 1 1269.1116 1523.4743 6049.9434 -612.6647 -735.4852 -2920.7803 6366.587 From f8968584e181f5bb30e1c5d6e69c6aa17b880747 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 10 Oct 2025 11:26:13 -0400 Subject: [PATCH 14/15] Add warning --- src/Action_Vector.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index e75e56d8bf..f1ee67d236 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -228,6 +228,8 @@ Action::RetType Action_Vector::Init(ArgList& actionArgs, ActionInit& init, int d if (gridSet_ != 0) mprintf("\tExtracting box vectors from grid set '%s'\n", gridSet_->legend()); if (mode_ == DIPOLE || mode_ == BONDDIPOLE) { + if (mode_ == BONDDIPOLE) //TODO remove when no longer testing + mprintf("Warning: 'bonddipole' mode is still experimental. Use with caution.\n"); if (dipole_in_debye_) mprintf("\tDipole vector units will be Debye.\n"); else From 4cb7571c604b761c3a63710192a2abf970d20f95 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 10 Oct 2025 11:26:56 -0400 Subject: [PATCH 15/15] 6.29.18. Revision bump for vector bonddipole --- src/Version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Version.h b/src/Version.h index 44dca52ea4..320c354fb6 100644 --- a/src/Version.h +++ b/src/Version.h @@ -12,7 +12,7 @@ * Whenever a number that precedes is incremented, all subsequent * numbers should be reset to 0. */ -#define CPPTRAJ_INTERNAL_VERSION "V6.29.17" +#define CPPTRAJ_INTERNAL_VERSION "V6.29.18" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif