USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 TYR OH : rot 55:sc= 1.04 USER MOD Set 1.2: A 35 HIS : no HE2:sc= -3! C(o=-2!,f=-11!) USER MOD Set 2.1: A 22 LYS NZ :NH3+ -129:sc= -0.0635 (180deg=-1.61!) USER MOD Set 2.2: A 34 TYR OH : rot 165:sc= -0.11 USER MOD Single : A 10 SER OG : rot -148:sc= 1.25 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.0183 (180deg=-0.25) USER MOD Single : A 14 THR OG1 : rot -51:sc= 1.23 USER MOD Single : A 20 ASN : amide:sc= -10.1! C(o=-10!,f=-18!) USER MOD Single : A 23 THR OG1 : rot 160:sc= -0.667! USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0387) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -2.6! C(o=-2.6!,f=-4.3!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -8.7! C(o=-8.7!,f=-14!) USER MOD Single : A 47 THR OG1 : rot 136:sc= 0.858 USER MOD Single : A 50 SER OG : rot -151:sc= 0.00437 USER MOD Single : A 56 SER OG : rot 131:sc= -1.46! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 14.492 9.946 -6.866 1.00 6.56 N ATOM 2 CA GLY A 9 15.101 9.508 -5.589 1.00 6.19 C ATOM 3 C GLY A 9 14.485 8.231 -5.059 1.00 5.50 C ATOM 4 O GLY A 9 14.837 7.135 -5.499 1.00 5.40 O ATOM 0 HA2 GLY A 9 16.171 9.358 -5.733 1.00 6.19 H new ATOM 0 HA3 GLY A 9 14.987 10.298 -4.846 1.00 6.19 H new ATOM 10 N SER A 10 13.556 8.373 -4.122 1.00 5.28 N ATOM 11 CA SER A 10 12.935 7.229 -3.471 1.00 4.80 C ATOM 12 C SER A 10 11.915 6.554 -4.378 1.00 4.20 C ATOM 13 O SER A 10 10.769 6.990 -4.466 1.00 4.18 O ATOM 14 CB SER A 10 12.254 7.676 -2.175 1.00 5.19 C ATOM 15 OG SER A 10 13.185 8.267 -1.282 1.00 5.53 O ATOM 0 H SER A 10 13.215 9.277 -3.795 1.00 5.28 H new ATOM 0 HA SER A 10 13.719 6.506 -3.247 1.00 4.80 H new ATOM 0 HB2 SER A 10 11.463 8.390 -2.405 1.00 5.19 H new ATOM 0 HB3 SER A 10 11.781 6.819 -1.696 1.00 5.19 H new ATOM 0 HG SER A 10 12.912 8.087 -0.358 1.00 5.53 H new ATOM 21 N LYS A 11 12.340 5.514 -5.075 1.00 3.89 N ATOM 22 CA LYS A 11 11.407 4.670 -5.803 1.00 3.44 C ATOM 23 C LYS A 11 11.136 3.421 -4.975 1.00 2.92 C ATOM 24 O LYS A 11 12.056 2.666 -4.668 1.00 2.99 O ATOM 25 CB LYS A 11 11.973 4.298 -7.175 1.00 3.70 C ATOM 26 CG LYS A 11 11.041 3.429 -8.013 1.00 4.22 C ATOM 27 CD LYS A 11 11.578 3.222 -9.422 1.00 4.66 C ATOM 28 CE LYS A 11 11.734 4.544 -10.158 1.00 5.31 C ATOM 29 NZ LYS A 11 12.167 4.359 -11.566 1.00 5.84 N ATOM 0 H LYS A 11 13.318 5.235 -5.152 1.00 3.89 H new ATOM 0 HA LYS A 11 10.475 5.210 -5.968 1.00 3.44 H new ATOM 0 HB2 LYS A 11 12.194 5.212 -7.726 1.00 3.70 H new ATOM 0 HB3 LYS A 11 12.918 3.772 -7.037 1.00 3.70 H new ATOM 0 HG2 LYS A 11 10.911 2.462 -7.528 1.00 4.22 H new ATOM 0 HG3 LYS A 11 10.057 3.895 -8.064 1.00 4.22 H new ATOM 0 HD2 LYS A 11 12.542 2.715 -9.375 1.00 4.66 H new ATOM 0 HD3 LYS A 11 10.903 2.572 -9.978 1.00 4.66 H new ATOM 0 HE2 LYS A 11 10.786 5.081 -10.140 1.00 5.31 H new ATOM 0 HE3 LYS A 11 12.462 5.164 -9.635 1.00 5.31 H new ATOM 0 HZ1 LYS A 11 12.259 5.287 -12.026 1.00 5.84 H new ATOM 0 HZ2 LYS A 11 13.085 3.870 -11.586 1.00 5.84 H new ATOM 0 HZ3 LYS A 11 11.461 3.790 -12.074 1.00 5.84 H new ATOM 43 N PRO A 12 9.875 3.184 -4.602 1.00 2.61 N ATOM 44 CA PRO A 12 9.505 2.077 -3.726 1.00 2.24 C ATOM 45 C PRO A 12 9.497 0.723 -4.418 1.00 1.99 C ATOM 46 O PRO A 12 9.281 0.612 -5.626 1.00 2.18 O ATOM 47 CB PRO A 12 8.117 2.475 -3.270 1.00 2.29 C ATOM 48 CG PRO A 12 7.571 3.132 -4.454 1.00 2.48 C ATOM 49 CD PRO A 12 8.688 3.980 -4.970 1.00 2.84 C ATOM 0 HA PRO A 12 10.222 1.937 -2.917 1.00 2.24 H new ATOM 0 HB2 PRO A 12 7.523 1.610 -2.976 1.00 2.29 H new ATOM 0 HB3 PRO A 12 8.149 3.146 -2.412 1.00 2.29 H new ATOM 0 HG2 PRO A 12 7.251 2.403 -5.199 1.00 2.48 H new ATOM 0 HG3 PRO A 12 6.699 3.736 -4.204 1.00 2.48 H new ATOM 0 HD2 PRO A 12 8.619 4.135 -6.047 1.00 2.84 H new ATOM 0 HD3 PRO A 12 8.699 4.966 -4.506 1.00 2.84 H new ATOM 57 N LYS A 13 9.730 -0.298 -3.617 1.00 1.96 N ATOM 58 CA LYS A 13 9.755 -1.675 -4.067 1.00 2.02 C ATOM 59 C LYS A 13 8.814 -2.471 -3.180 1.00 1.82 C ATOM 60 O LYS A 13 8.416 -1.993 -2.124 1.00 1.71 O ATOM 61 CB LYS A 13 11.167 -2.260 -3.972 1.00 2.45 C ATOM 62 CG LYS A 13 12.268 -1.375 -4.541 1.00 2.63 C ATOM 63 CD LYS A 13 12.059 -1.069 -6.015 1.00 3.03 C ATOM 64 CE LYS A 13 13.248 -0.324 -6.603 1.00 3.46 C ATOM 65 NZ LYS A 13 14.469 -1.173 -6.640 1.00 3.80 N ATOM 0 H LYS A 13 9.910 -0.192 -2.619 1.00 1.96 H new ATOM 0 HA LYS A 13 9.444 -1.723 -5.111 1.00 2.02 H new ATOM 0 HB2 LYS A 13 11.390 -2.464 -2.925 1.00 2.45 H new ATOM 0 HB3 LYS A 13 11.184 -3.217 -4.494 1.00 2.45 H new ATOM 0 HG2 LYS A 13 12.306 -0.441 -3.980 1.00 2.63 H new ATOM 0 HG3 LYS A 13 13.232 -1.867 -4.407 1.00 2.63 H new ATOM 0 HD2 LYS A 13 11.904 -1.999 -6.562 1.00 3.03 H new ATOM 0 HD3 LYS A 13 11.156 -0.471 -6.139 1.00 3.03 H new ATOM 0 HE2 LYS A 13 13.006 0.008 -7.612 1.00 3.46 H new ATOM 0 HE3 LYS A 13 13.445 0.570 -6.012 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 15.176 -0.737 -7.265 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 14.861 -1.259 -5.681 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 14.224 -2.117 -7.000 1.00 3.80 H new ATOM 79 N THR A 14 8.422 -3.653 -3.602 1.00 2.04 N ATOM 80 CA THR A 14 7.581 -4.488 -2.783 1.00 1.99 C ATOM 81 C THR A 14 8.386 -5.137 -1.669 1.00 1.71 C ATOM 82 O THR A 14 8.699 -6.326 -1.699 1.00 1.89 O ATOM 83 CB THR A 14 6.885 -5.558 -3.627 1.00 2.44 C ATOM 84 OG1 THR A 14 6.743 -5.095 -4.978 1.00 2.91 O ATOM 85 CG2 THR A 14 5.520 -5.844 -3.060 1.00 2.87 C ATOM 0 H THR A 14 8.673 -4.054 -4.506 1.00 2.04 H new ATOM 0 HA THR A 14 6.817 -3.854 -2.334 1.00 1.99 H new ATOM 0 HB THR A 14 7.487 -6.467 -3.613 1.00 2.44 H new ATOM 0 HG1 THR A 14 6.335 -4.204 -4.977 1.00 2.91 H new ATOM 0 HG21 THR A 14 5.028 -6.606 -3.664 1.00 2.87 H new ATOM 0 HG22 THR A 14 5.619 -6.201 -2.035 1.00 2.87 H new ATOM 0 HG23 THR A 14 4.923 -4.932 -3.070 1.00 2.87 H new ATOM 93 N ILE A 15 8.744 -4.310 -0.712 1.00 1.40 N ATOM 94 CA ILE A 15 9.528 -4.711 0.428 1.00 1.21 C ATOM 95 C ILE A 15 8.644 -4.868 1.654 1.00 1.04 C ATOM 96 O ILE A 15 7.825 -3.998 1.957 1.00 1.10 O ATOM 97 CB ILE A 15 10.587 -3.641 0.697 1.00 1.26 C ATOM 98 CG1 ILE A 15 11.020 -3.039 -0.640 1.00 1.45 C ATOM 99 CG2 ILE A 15 11.775 -4.235 1.443 1.00 1.42 C ATOM 100 CD1 ILE A 15 11.921 -1.829 -0.505 1.00 1.64 C ATOM 0 H ILE A 15 8.492 -3.322 -0.707 1.00 1.40 H new ATOM 0 HA ILE A 15 10.003 -5.669 0.218 1.00 1.21 H new ATOM 0 HB ILE A 15 10.169 -2.857 1.329 1.00 1.26 H new ATOM 0 HG12 ILE A 15 11.538 -3.803 -1.220 1.00 1.45 H new ATOM 0 HG13 ILE A 15 10.132 -2.757 -1.205 1.00 1.45 H new ATOM 0 HG21 ILE A 15 12.517 -3.457 1.624 1.00 1.42 H new ATOM 0 HG22 ILE A 15 11.439 -4.645 2.395 1.00 1.42 H new ATOM 0 HG23 ILE A 15 12.221 -5.029 0.844 1.00 1.42 H new ATOM 0 HD11 ILE A 15 12.185 -1.460 -1.496 1.00 1.64 H new ATOM 0 HD12 ILE A 15 11.400 -1.047 0.047 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.828 -2.109 0.031 1.00 1.64 H new ATOM 112 N VAL A 16 8.817 -5.968 2.362 1.00 0.99 N ATOM 113 CA VAL A 16 7.991 -6.260 3.517 1.00 0.91 C ATOM 114 C VAL A 16 8.671 -5.813 4.808 1.00 0.81 C ATOM 115 O VAL A 16 9.699 -6.365 5.202 1.00 0.90 O ATOM 116 CB VAL A 16 7.672 -7.767 3.607 1.00 1.08 C ATOM 117 CG1 VAL A 16 6.793 -8.071 4.810 1.00 1.44 C ATOM 118 CG2 VAL A 16 7.015 -8.250 2.329 1.00 1.52 C ATOM 0 H VAL A 16 9.523 -6.675 2.157 1.00 0.99 H new ATOM 0 HA VAL A 16 7.061 -5.705 3.393 1.00 0.91 H new ATOM 0 HB VAL A 16 8.613 -8.303 3.736 1.00 1.08 H new ATOM 0 HG11 VAL A 16 6.585 -9.140 4.848 1.00 1.44 H new ATOM 0 HG12 VAL A 16 7.308 -7.769 5.722 1.00 1.44 H new ATOM 0 HG13 VAL A 16 5.856 -7.522 4.724 1.00 1.44 H new ATOM 0 HG21 VAL A 16 6.798 -9.315 2.412 1.00 1.52 H new ATOM 0 HG22 VAL A 16 6.087 -7.702 2.167 1.00 1.52 H new ATOM 0 HG23 VAL A 16 7.687 -8.081 1.488 1.00 1.52 H new ATOM 128 N LEU A 17 8.105 -4.793 5.445 1.00 0.74 N ATOM 129 CA LEU A 17 8.524 -4.398 6.779 1.00 0.79 C ATOM 130 C LEU A 17 8.025 -5.431 7.780 1.00 0.84 C ATOM 131 O LEU A 17 7.063 -6.142 7.491 1.00 0.87 O ATOM 132 CB LEU A 17 7.958 -3.019 7.139 1.00 0.86 C ATOM 133 CG LEU A 17 8.505 -1.841 6.355 1.00 0.98 C ATOM 134 CD1 LEU A 17 7.794 -1.685 5.019 1.00 1.03 C ATOM 135 CD2 LEU A 17 8.399 -0.569 7.181 1.00 1.27 C ATOM 0 H LEU A 17 7.353 -4.225 5.055 1.00 0.74 H new ATOM 0 HA LEU A 17 9.612 -4.342 6.808 1.00 0.79 H new ATOM 0 HB2 LEU A 17 6.877 -3.047 7.004 1.00 0.86 H new ATOM 0 HB3 LEU A 17 8.142 -2.840 8.198 1.00 0.86 H new ATOM 0 HG LEU A 17 9.557 -2.032 6.142 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.210 -0.832 4.483 1.00 1.03 H new ATOM 0 HD12 LEU A 17 7.932 -2.589 4.426 1.00 1.03 H new ATOM 0 HD13 LEU A 17 6.730 -1.522 5.190 1.00 1.03 H new ATOM 0 HD21 LEU A 17 8.794 0.270 6.609 1.00 1.27 H new ATOM 0 HD22 LEU A 17 7.354 -0.381 7.426 1.00 1.27 H new ATOM 0 HD23 LEU A 17 8.973 -0.684 8.101 1.00 1.27 H new ATOM 147 N PRO A 18 8.680 -5.537 8.955 1.00 1.02 N ATOM 148 CA PRO A 18 8.262 -6.457 10.020 1.00 1.21 C ATOM 149 C PRO A 18 6.750 -6.420 10.245 1.00 1.32 C ATOM 150 O PRO A 18 6.241 -5.489 10.865 1.00 2.22 O ATOM 151 CB PRO A 18 9.008 -5.925 11.239 1.00 1.49 C ATOM 152 CG PRO A 18 10.255 -5.332 10.681 1.00 1.52 C ATOM 153 CD PRO A 18 9.885 -4.772 9.333 1.00 1.20 C ATOM 0 HA PRO A 18 8.486 -7.499 9.790 1.00 1.21 H new ATOM 0 HB2 PRO A 18 8.418 -5.180 11.772 1.00 1.49 H new ATOM 0 HB3 PRO A 18 9.230 -6.722 11.948 1.00 1.49 H new ATOM 0 HG2 PRO A 18 10.641 -4.550 11.335 1.00 1.52 H new ATOM 0 HG3 PRO A 18 11.037 -6.085 10.589 1.00 1.52 H new ATOM 0 HD2 PRO A 18 9.680 -3.703 9.386 1.00 1.20 H new ATOM 0 HD3 PRO A 18 10.689 -4.907 8.609 1.00 1.20 H new ATOM 161 N PRO A 19 6.059 -7.502 9.806 1.00 0.98 N ATOM 162 CA PRO A 19 4.615 -7.594 9.548 1.00 0.97 C ATOM 163 C PRO A 19 3.732 -6.443 10.052 1.00 0.94 C ATOM 164 O PRO A 19 2.800 -6.667 10.828 1.00 1.54 O ATOM 165 CB PRO A 19 4.296 -8.906 10.253 1.00 1.27 C ATOM 166 CG PRO A 19 5.521 -9.755 10.038 1.00 1.76 C ATOM 167 CD PRO A 19 6.639 -8.829 9.595 1.00 1.60 C ATOM 0 HA PRO A 19 4.396 -7.540 8.482 1.00 0.97 H new ATOM 0 HB2 PRO A 19 4.102 -8.750 11.314 1.00 1.27 H new ATOM 0 HB3 PRO A 19 3.407 -9.377 9.833 1.00 1.27 H new ATOM 0 HG2 PRO A 19 5.794 -10.275 10.956 1.00 1.76 H new ATOM 0 HG3 PRO A 19 5.332 -10.518 9.283 1.00 1.76 H new ATOM 0 HD2 PRO A 19 7.543 -8.974 10.186 1.00 1.60 H new ATOM 0 HD3 PRO A 19 6.910 -8.991 8.552 1.00 1.60 H new ATOM 175 N ASN A 20 4.034 -5.229 9.572 1.00 0.62 N ATOM 176 CA ASN A 20 3.230 -4.023 9.797 1.00 0.54 C ATOM 177 C ASN A 20 4.059 -2.802 9.448 1.00 0.37 C ATOM 178 O ASN A 20 5.237 -2.937 9.113 1.00 0.39 O ATOM 179 CB ASN A 20 2.714 -3.917 11.224 1.00 0.74 C ATOM 180 CG ASN A 20 1.478 -3.077 11.330 1.00 0.88 C ATOM 181 OD1 ASN A 20 1.146 -2.312 10.443 1.00 1.61 O ATOM 182 ND2 ASN A 20 0.793 -3.187 12.429 1.00 1.10 N ATOM 0 H ASN A 20 4.863 -5.056 9.004 1.00 0.62 H new ATOM 0 HA ASN A 20 2.353 -4.084 9.153 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.503 -4.916 11.605 1.00 0.74 H new ATOM 0 HB3 ASN A 20 3.493 -3.492 11.857 1.00 0.74 H new ATOM 0 HD21 ASN A 20 -0.047 -2.624 12.565 1.00 1.10 H new ATOM 0 HD22 ASN A 20 1.095 -3.836 13.155 1.00 1.10 H new ATOM 189 N TRP A 21 3.423 -1.624 9.512 1.00 0.30 N ATOM 190 CA TRP A 21 4.044 -0.345 9.088 1.00 0.28 C ATOM 191 C TRP A 21 4.178 -0.306 7.562 1.00 0.26 C ATOM 192 O TRP A 21 4.649 0.650 6.959 1.00 0.40 O ATOM 193 CB TRP A 21 5.410 -0.255 9.744 1.00 0.37 C ATOM 194 CG TRP A 21 6.093 1.090 9.748 1.00 0.66 C ATOM 195 CD1 TRP A 21 6.295 1.944 8.700 1.00 1.26 C ATOM 196 CD2 TRP A 21 6.699 1.718 10.885 1.00 1.47 C ATOM 197 NE1 TRP A 21 6.961 3.065 9.118 1.00 1.47 N ATOM 198 CE2 TRP A 21 7.227 2.949 10.454 1.00 1.59 C ATOM 199 CE3 TRP A 21 6.841 1.357 12.229 1.00 2.49 C ATOM 200 CZ2 TRP A 21 7.884 3.821 11.316 1.00 2.36 C ATOM 201 CZ3 TRP A 21 7.495 2.225 13.085 1.00 3.35 C ATOM 202 CH2 TRP A 21 8.011 3.443 12.625 1.00 3.20 C ATOM 0 H TRP A 21 2.468 -1.523 9.856 1.00 0.30 H new ATOM 0 HA TRP A 21 3.426 0.500 9.390 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.309 -0.584 10.778 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.070 -0.966 9.246 1.00 0.37 H new ATOM 0 HD1 TRP A 21 5.974 1.760 7.685 1.00 1.26 H new ATOM 0 HE1 TRP A 21 7.217 3.857 8.529 1.00 1.47 H new ATOM 0 HE3 TRP A 21 6.448 0.419 12.591 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 8.280 4.763 10.965 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 7.610 1.959 14.125 1.00 3.35 H new ATOM 0 HH2 TRP A 21 8.520 4.097 13.318 1.00 3.20 H new ATOM 213 N LYS A 22 3.699 -1.351 6.965 1.00 0.25 N ATOM 214 CA LYS A 22 3.955 -1.640 5.559 1.00 0.30 C ATOM 215 C LYS A 22 2.723 -1.515 4.672 1.00 0.32 C ATOM 216 O LYS A 22 1.586 -1.409 5.141 1.00 0.31 O ATOM 217 CB LYS A 22 4.499 -3.050 5.443 1.00 0.40 C ATOM 218 CG LYS A 22 3.956 -3.926 6.528 1.00 0.42 C ATOM 219 CD LYS A 22 4.102 -5.412 6.229 1.00 0.61 C ATOM 220 CE LYS A 22 3.452 -5.803 4.910 1.00 1.05 C ATOM 221 NZ LYS A 22 3.253 -7.274 4.804 1.00 1.39 N ATOM 0 H LYS A 22 3.112 -2.044 7.430 1.00 0.25 H new ATOM 0 HA LYS A 22 4.671 -0.896 5.209 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.237 -3.466 4.470 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.587 -3.029 5.498 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.470 -3.698 7.462 1.00 0.42 H new ATOM 0 HG3 LYS A 22 2.902 -3.694 6.680 1.00 0.42 H new ATOM 0 HD2 LYS A 22 5.160 -5.672 6.201 1.00 0.61 H new ATOM 0 HD3 LYS A 22 3.653 -5.989 7.038 1.00 0.61 H new ATOM 0 HE2 LYS A 22 2.490 -5.299 4.816 1.00 1.05 H new ATOM 0 HE3 LYS A 22 4.074 -5.460 4.083 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 3.644 -7.613 3.902 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 3.739 -7.748 5.592 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 2.237 -7.491 4.844 1.00 1.39 H new ATOM 235 N THR A 23 2.990 -1.576 3.377 1.00 0.43 N ATOM 236 CA THR A 23 2.004 -1.554 2.345 1.00 0.49 C ATOM 237 C THR A 23 2.023 -2.882 1.623 1.00 0.56 C ATOM 238 O THR A 23 3.064 -3.379 1.194 1.00 0.74 O ATOM 239 CB THR A 23 2.291 -0.442 1.329 1.00 0.69 C ATOM 240 OG1 THR A 23 3.613 -0.594 0.811 1.00 0.83 O ATOM 241 CG2 THR A 23 2.163 0.920 1.967 1.00 0.74 C ATOM 0 H THR A 23 3.942 -1.645 3.017 1.00 0.43 H new ATOM 0 HA THR A 23 1.031 -1.370 2.801 1.00 0.49 H new ATOM 0 HB THR A 23 1.562 -0.521 0.523 1.00 0.69 H new ATOM 0 HG1 THR A 23 3.687 -0.116 -0.042 1.00 0.83 H new ATOM 0 HG21 THR A 23 2.372 1.691 1.225 1.00 0.74 H new ATOM 0 HG22 THR A 23 1.150 1.049 2.349 1.00 0.74 H new ATOM 0 HG23 THR A 23 2.874 1.005 2.788 1.00 0.74 H new ATOM 249 N ALA A 24 0.873 -3.457 1.549 1.00 0.52 N ATOM 250 CA ALA A 24 0.668 -4.721 0.881 1.00 0.64 C ATOM 251 C ALA A 24 -0.534 -4.621 -0.035 1.00 0.47 C ATOM 252 O ALA A 24 -1.219 -3.607 -0.047 1.00 0.34 O ATOM 253 CB ALA A 24 0.455 -5.810 1.905 1.00 0.84 C ATOM 0 H ALA A 24 0.024 -3.064 1.955 1.00 0.52 H new ATOM 0 HA ALA A 24 1.548 -4.965 0.286 1.00 0.64 H new ATOM 0 HB1 ALA A 24 0.301 -6.762 1.397 1.00 0.84 H new ATOM 0 HB2 ALA A 24 1.332 -5.880 2.549 1.00 0.84 H new ATOM 0 HB3 ALA A 24 -0.421 -5.575 2.509 1.00 0.84 H new ATOM 259 N ARG A 25 -0.778 -5.650 -0.815 1.00 0.55 N ATOM 260 CA ARG A 25 -1.980 -5.707 -1.632 1.00 0.43 C ATOM 261 C ARG A 25 -2.629 -7.056 -1.505 1.00 0.53 C ATOM 262 O ARG A 25 -1.960 -8.086 -1.370 1.00 0.70 O ATOM 263 CB ARG A 25 -1.735 -5.489 -3.106 1.00 0.47 C ATOM 264 CG ARG A 25 -0.908 -4.283 -3.487 1.00 1.25 C ATOM 265 CD ARG A 25 -0.621 -4.336 -4.974 1.00 1.32 C ATOM 266 NE ARG A 25 0.336 -5.398 -5.285 1.00 1.83 N ATOM 267 CZ ARG A 25 0.382 -6.069 -6.433 1.00 2.11 C ATOM 268 NH1 ARG A 25 -0.363 -5.697 -7.466 1.00 2.05 N ATOM 269 NH2 ARG A 25 1.221 -7.091 -6.560 1.00 2.82 N ATOM 0 H ARG A 25 -0.164 -6.460 -0.904 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.610 -4.899 -1.259 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -1.244 -6.377 -3.504 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -2.702 -5.409 -3.603 1.00 0.47 H new ATOM 0 HG2 ARG A 25 -1.442 -3.366 -3.238 1.00 1.25 H new ATOM 0 HG3 ARG A 25 0.025 -4.272 -2.923 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -1.548 -4.505 -5.521 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -0.225 -3.376 -5.306 1.00 1.32 H new ATOM 0 HE ARG A 25 1.019 -5.642 -4.568 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -0.980 -4.889 -7.385 1.00 2.05 H new ATOM 0 HH12 ARG A 25 -0.319 -6.219 -8.341 1.00 2.05 H new ATOM 0 HH21 ARG A 25 1.824 -7.356 -5.781 1.00 2.82 H new ATOM 0 HH22 ARG A 25 1.263 -7.611 -7.437 1.00 2.82 H new ATOM 283 N ASP A 26 -3.932 -7.038 -1.517 1.00 0.53 N ATOM 284 CA ASP A 26 -4.704 -8.254 -1.653 1.00 0.71 C ATOM 285 C ASP A 26 -4.463 -8.792 -3.055 1.00 0.69 C ATOM 286 O ASP A 26 -4.110 -8.022 -3.952 1.00 0.61 O ATOM 287 CB ASP A 26 -6.195 -7.982 -1.421 1.00 0.85 C ATOM 288 CG ASP A 26 -6.529 -7.785 0.044 1.00 1.23 C ATOM 289 OD1 ASP A 26 -6.222 -6.704 0.589 1.00 2.02 O ATOM 290 OD2 ASP A 26 -7.103 -8.711 0.656 1.00 1.52 O ATOM 0 H ASP A 26 -4.492 -6.189 -1.434 1.00 0.53 H new ATOM 0 HA ASP A 26 -4.395 -8.986 -0.907 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -6.490 -7.094 -1.980 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -6.778 -8.815 -1.814 1.00 0.85 H new ATOM 295 N PRO A 27 -4.625 -10.115 -3.253 1.00 0.85 N ATOM 296 CA PRO A 27 -4.212 -10.827 -4.483 1.00 0.94 C ATOM 297 C PRO A 27 -4.662 -10.171 -5.792 1.00 0.88 C ATOM 298 O PRO A 27 -4.137 -10.487 -6.859 1.00 0.96 O ATOM 299 CB PRO A 27 -4.882 -12.189 -4.329 1.00 1.17 C ATOM 300 CG PRO A 27 -4.961 -12.400 -2.860 1.00 1.32 C ATOM 301 CD PRO A 27 -5.220 -11.045 -2.266 1.00 1.03 C ATOM 0 HA PRO A 27 -3.125 -10.845 -4.566 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -5.872 -12.198 -4.785 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -4.301 -12.974 -4.812 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -5.760 -13.097 -2.607 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -4.034 -12.825 -2.475 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -6.286 -10.862 -2.134 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -4.755 -10.941 -1.286 1.00 1.03 H new ATOM 309 N GLU A 28 -5.614 -9.257 -5.705 1.00 0.80 N ATOM 310 CA GLU A 28 -6.168 -8.599 -6.878 1.00 0.83 C ATOM 311 C GLU A 28 -5.305 -7.420 -7.339 1.00 0.68 C ATOM 312 O GLU A 28 -5.495 -6.904 -8.441 1.00 0.75 O ATOM 313 CB GLU A 28 -7.577 -8.112 -6.561 1.00 0.95 C ATOM 314 CG GLU A 28 -7.610 -6.987 -5.542 1.00 0.92 C ATOM 315 CD GLU A 28 -9.004 -6.733 -5.019 1.00 1.13 C ATOM 316 OE1 GLU A 28 -9.883 -6.361 -5.821 1.00 1.32 O ATOM 317 OE2 GLU A 28 -9.229 -6.912 -3.809 1.00 1.39 O ATOM 0 H GLU A 28 -6.024 -8.951 -4.823 1.00 0.80 H new ATOM 0 HA GLU A 28 -6.190 -9.325 -7.691 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.052 -7.773 -7.482 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -8.167 -8.949 -6.187 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -6.951 -7.233 -4.710 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.222 -6.075 -5.997 1.00 0.92 H new ATOM 324 N GLY A 29 -4.362 -6.992 -6.503 1.00 0.56 N ATOM 325 CA GLY A 29 -3.546 -5.848 -6.849 1.00 0.58 C ATOM 326 C GLY A 29 -4.013 -4.582 -6.157 1.00 0.52 C ATOM 327 O GLY A 29 -3.568 -3.486 -6.488 1.00 0.67 O ATOM 0 H GLY A 29 -4.152 -7.416 -5.599 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -2.509 -6.048 -6.577 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -3.570 -5.700 -7.929 1.00 0.58 H new ATOM 331 N LYS A 30 -4.913 -4.734 -5.194 1.00 0.43 N ATOM 332 CA LYS A 30 -5.437 -3.591 -4.456 1.00 0.50 C ATOM 333 C LYS A 30 -4.625 -3.383 -3.197 1.00 0.41 C ATOM 334 O LYS A 30 -4.539 -4.265 -2.341 1.00 0.38 O ATOM 335 CB LYS A 30 -6.913 -3.795 -4.108 1.00 0.66 C ATOM 336 CG LYS A 30 -7.586 -2.556 -3.542 1.00 1.36 C ATOM 337 CD LYS A 30 -8.999 -2.858 -3.067 1.00 1.78 C ATOM 338 CE LYS A 30 -9.729 -1.594 -2.640 1.00 2.43 C ATOM 339 NZ LYS A 30 -10.114 -0.752 -3.805 1.00 3.08 N ATOM 0 H LYS A 30 -5.295 -5.635 -4.906 1.00 0.43 H new ATOM 0 HA LYS A 30 -5.359 -2.704 -5.085 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.448 -4.110 -5.004 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -6.997 -4.606 -3.384 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -6.997 -2.168 -2.711 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -7.616 -1.777 -4.303 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -9.555 -3.347 -3.866 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -8.961 -3.557 -2.231 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -10.622 -1.864 -2.077 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -9.092 -1.016 -1.970 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -10.724 0.027 -3.484 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -9.258 -0.361 -4.249 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -10.629 -1.332 -4.498 1.00 3.08 H new ATOM 353 N ILE A 31 -4.037 -2.208 -3.104 1.00 0.47 N ATOM 354 CA ILE A 31 -3.074 -1.906 -2.070 1.00 0.42 C ATOM 355 C ILE A 31 -3.763 -1.538 -0.759 1.00 0.44 C ATOM 356 O ILE A 31 -4.876 -1.005 -0.744 1.00 0.58 O ATOM 357 CB ILE A 31 -2.151 -0.767 -2.548 1.00 0.53 C ATOM 358 CG1 ILE A 31 -0.828 -0.742 -1.757 1.00 0.51 C ATOM 359 CG2 ILE A 31 -2.869 0.576 -2.467 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.876 0.061 -0.486 1.00 0.49 C ATOM 0 H ILE A 31 -4.215 -1.435 -3.746 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.474 -2.796 -1.878 1.00 0.42 H new ATOM 0 HB ILE A 31 -1.899 -0.955 -3.592 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.545 -1.766 -1.514 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -0.044 -0.338 -2.398 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -2.201 1.367 -2.809 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -3.757 0.553 -3.099 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -3.163 0.770 -1.435 1.00 0.70 H new ATOM 0 HD11 ILE A 31 0.096 0.023 0.005 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -1.125 1.096 -0.719 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.634 -0.354 0.178 1.00 0.49 H new ATOM 372 N TYR A 32 -3.083 -1.834 0.328 1.00 0.38 N ATOM 373 CA TYR A 32 -3.583 -1.598 1.660 1.00 0.45 C ATOM 374 C TYR A 32 -2.400 -1.397 2.571 1.00 0.39 C ATOM 375 O TYR A 32 -1.339 -1.991 2.364 1.00 0.41 O ATOM 376 CB TYR A 32 -4.456 -2.753 2.160 1.00 0.57 C ATOM 377 CG TYR A 32 -5.900 -2.654 1.717 1.00 1.23 C ATOM 378 CD1 TYR A 32 -6.770 -1.738 2.296 1.00 2.19 C ATOM 379 CD2 TYR A 32 -6.390 -3.484 0.717 1.00 1.26 C ATOM 380 CE1 TYR A 32 -8.090 -1.657 1.891 1.00 3.16 C ATOM 381 CE2 TYR A 32 -7.706 -3.409 0.309 1.00 2.20 C ATOM 382 CZ TYR A 32 -8.551 -2.446 0.909 1.00 3.15 C ATOM 383 OH TYR A 32 -9.866 -2.426 0.492 1.00 4.14 O ATOM 0 H TYR A 32 -2.153 -2.252 0.308 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.218 -0.712 1.652 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -4.038 -3.694 1.803 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -4.419 -2.781 3.249 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -6.410 -1.080 3.073 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -5.730 -4.200 0.251 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -8.755 -0.953 2.369 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -8.084 -4.073 -0.454 1.00 2.20 H new ATOM 0 HH TYR A 32 -9.989 -3.075 -0.232 1.00 4.14 H new ATOM 393 N TYR A 33 -2.562 -0.579 3.570 1.00 0.39 N ATOM 394 CA TYR A 33 -1.477 -0.246 4.429 1.00 0.35 C ATOM 395 C TYR A 33 -1.896 -0.441 5.855 1.00 0.35 C ATOM 396 O TYR A 33 -3.077 -0.436 6.188 1.00 0.52 O ATOM 397 CB TYR A 33 -1.031 1.191 4.151 1.00 0.46 C ATOM 398 CG TYR A 33 -0.030 1.825 5.102 1.00 1.36 C ATOM 399 CD1 TYR A 33 1.330 1.627 4.930 1.00 1.95 C ATOM 400 CD2 TYR A 33 -0.440 2.678 6.120 1.00 2.20 C ATOM 401 CE1 TYR A 33 2.256 2.248 5.740 1.00 3.01 C ATOM 402 CE2 TYR A 33 0.481 3.295 6.946 1.00 3.32 C ATOM 403 CZ TYR A 33 1.830 3.081 6.744 1.00 3.65 C ATOM 404 OH TYR A 33 2.756 3.712 7.541 1.00 4.80 O ATOM 0 H TYR A 33 -3.446 -0.129 3.807 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.625 -0.899 4.240 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -0.603 1.220 3.149 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -1.921 1.820 4.136 1.00 0.46 H new ATOM 0 HD1 TYR A 33 1.673 0.971 4.143 1.00 1.95 H new ATOM 0 HD2 TYR A 33 -1.494 2.862 6.268 1.00 2.20 H new ATOM 0 HE1 TYR A 33 3.312 2.080 5.585 1.00 3.01 H new ATOM 0 HE2 TYR A 33 0.147 3.941 7.745 1.00 3.32 H new ATOM 0 HH TYR A 33 3.383 4.214 6.979 1.00 4.80 H new ATOM 414 N TYR A 34 -0.926 -0.663 6.665 1.00 0.31 N ATOM 415 CA TYR A 34 -1.125 -0.765 8.093 1.00 0.39 C ATOM 416 C TYR A 34 0.096 -0.237 8.804 1.00 0.28 C ATOM 417 O TYR A 34 1.203 -0.352 8.295 1.00 0.42 O ATOM 418 CB TYR A 34 -1.457 -2.200 8.532 1.00 0.68 C ATOM 419 CG TYR A 34 -0.986 -3.289 7.590 1.00 0.95 C ATOM 420 CD1 TYR A 34 0.301 -3.793 7.665 1.00 1.52 C ATOM 421 CD2 TYR A 34 -1.846 -3.820 6.634 1.00 1.05 C ATOM 422 CE1 TYR A 34 0.721 -4.797 6.816 1.00 1.98 C ATOM 423 CE2 TYR A 34 -1.432 -4.823 5.782 1.00 1.42 C ATOM 424 CZ TYR A 34 -0.147 -5.307 5.875 1.00 1.86 C ATOM 425 OH TYR A 34 0.273 -6.310 5.032 1.00 2.36 O ATOM 0 H TYR A 34 0.043 -0.782 6.369 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.989 -0.159 8.366 1.00 0.39 H new ATOM 0 HB2 TYR A 34 -1.015 -2.374 9.513 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -2.537 -2.286 8.650 1.00 0.68 H new ATOM 0 HD1 TYR A 34 0.987 -3.395 8.398 1.00 1.52 H new ATOM 0 HD2 TYR A 34 -2.854 -3.441 6.558 1.00 1.05 H new ATOM 0 HE1 TYR A 34 1.727 -5.182 6.889 1.00 1.98 H new ATOM 0 HE2 TYR A 34 -2.112 -5.226 5.046 1.00 1.42 H new ATOM 0 HH TYR A 34 -0.505 -6.722 4.600 1.00 2.36 H new ATOM 435 N HIS A 35 -0.106 0.384 9.949 1.00 0.29 N ATOM 436 CA HIS A 35 1.007 0.935 10.700 1.00 0.36 C ATOM 437 C HIS A 35 1.094 0.271 12.075 1.00 0.37 C ATOM 438 O HIS A 35 0.109 0.212 12.814 1.00 0.38 O ATOM 439 CB HIS A 35 0.866 2.458 10.825 1.00 0.56 C ATOM 440 CG HIS A 35 2.154 3.174 11.122 1.00 0.85 C ATOM 441 ND1 HIS A 35 2.935 3.758 10.149 1.00 1.43 N ATOM 442 CD2 HIS A 35 2.783 3.419 12.292 1.00 1.51 C ATOM 443 CE1 HIS A 35 3.984 4.326 10.708 1.00 1.86 C ATOM 444 NE2 HIS A 35 3.914 4.136 12.010 1.00 1.93 N ATOM 0 H HIS A 35 -1.021 0.520 10.378 1.00 0.29 H new ATOM 0 HA HIS A 35 1.934 0.729 10.165 1.00 0.36 H new ATOM 0 HB2 HIS A 35 0.451 2.851 9.897 1.00 0.56 H new ATOM 0 HB3 HIS A 35 0.149 2.682 11.615 1.00 0.56 H new ATOM 0 HD1 HIS A 35 2.732 3.752 9.149 1.00 1.43 H new ATOM 0 HD2 HIS A 35 2.453 3.106 13.272 1.00 1.51 H new ATOM 0 HE1 HIS A 35 4.768 4.857 10.188 1.00 1.86 H new ATOM 453 N VAL A 36 2.290 -0.234 12.384 1.00 0.45 N ATOM 454 CA VAL A 36 2.558 -1.053 13.589 1.00 0.57 C ATOM 455 C VAL A 36 2.024 -0.458 14.897 1.00 0.68 C ATOM 456 O VAL A 36 1.709 -1.194 15.830 1.00 0.77 O ATOM 457 CB VAL A 36 4.071 -1.305 13.756 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.340 -2.329 14.849 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.692 -1.754 12.446 1.00 0.66 C ATOM 0 H VAL A 36 3.116 -0.089 11.803 1.00 0.45 H new ATOM 0 HA VAL A 36 2.018 -1.983 13.412 1.00 0.57 H new ATOM 0 HB VAL A 36 4.533 -0.363 14.052 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.414 -2.486 14.944 1.00 1.02 H new ATOM 0 HG12 VAL A 36 3.942 -1.964 15.796 1.00 1.02 H new ATOM 0 HG13 VAL A 36 3.857 -3.272 14.591 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.759 -1.925 12.589 1.00 0.66 H new ATOM 0 HG22 VAL A 36 4.217 -2.678 12.116 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.547 -0.982 11.691 1.00 0.66 H new ATOM 469 N ILE A 37 1.885 0.852 14.942 1.00 0.71 N ATOM 470 CA ILE A 37 1.613 1.566 16.199 1.00 0.86 C ATOM 471 C ILE A 37 0.378 1.043 16.935 1.00 0.81 C ATOM 472 O ILE A 37 0.433 0.726 18.123 1.00 0.96 O ATOM 473 CB ILE A 37 1.399 3.074 15.944 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.461 3.300 14.747 1.00 0.85 C ATOM 475 CG2 ILE A 37 2.733 3.770 15.722 1.00 1.15 C ATOM 476 CD1 ILE A 37 0.043 4.744 14.560 1.00 1.13 C ATOM 0 H ILE A 37 1.954 1.457 14.124 1.00 0.71 H new ATOM 0 HA ILE A 37 2.492 1.394 16.821 1.00 0.86 H new ATOM 0 HB ILE A 37 0.928 3.506 16.827 1.00 0.95 H new ATOM 0 HG12 ILE A 37 0.956 2.955 13.839 1.00 0.85 H new ATOM 0 HG13 ILE A 37 -0.431 2.687 14.876 1.00 0.85 H new ATOM 0 HG21 ILE A 37 2.564 4.832 15.544 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.360 3.645 16.605 1.00 1.15 H new ATOM 0 HG23 ILE A 37 3.233 3.332 14.858 1.00 1.15 H new ATOM 0 HD11 ILE A 37 -0.617 4.823 13.696 1.00 1.13 H new ATOM 0 HD12 ILE A 37 -0.482 5.089 15.451 1.00 1.13 H new ATOM 0 HD13 ILE A 37 0.927 5.361 14.398 1.00 1.13 H new ATOM 488 N THR A 38 -0.724 0.966 16.226 1.00 0.66 N ATOM 489 CA THR A 38 -1.970 0.495 16.784 1.00 0.68 C ATOM 490 C THR A 38 -2.322 -0.812 16.118 1.00 0.66 C ATOM 491 O THR A 38 -3.350 -1.428 16.409 1.00 0.76 O ATOM 492 CB THR A 38 -3.099 1.521 16.558 1.00 0.72 C ATOM 493 OG1 THR A 38 -2.588 2.845 16.756 1.00 1.11 O ATOM 494 CG2 THR A 38 -4.262 1.281 17.511 1.00 1.09 C ATOM 0 H THR A 38 -0.782 1.229 15.242 1.00 0.66 H new ATOM 0 HA THR A 38 -1.857 0.357 17.859 1.00 0.68 H new ATOM 0 HB THR A 38 -3.463 1.408 15.537 1.00 0.72 H new ATOM 0 HG1 THR A 38 -3.305 3.497 16.611 1.00 1.11 H new ATOM 0 HG21 THR A 38 -5.042 2.020 17.327 1.00 1.09 H new ATOM 0 HG22 THR A 38 -4.665 0.281 17.349 1.00 1.09 H new ATOM 0 HG23 THR A 38 -3.914 1.370 18.540 1.00 1.09 H new ATOM 502 N ARG A 39 -1.428 -1.227 15.211 1.00 0.61 N ATOM 503 CA ARG A 39 -1.697 -2.332 14.301 1.00 0.71 C ATOM 504 C ARG A 39 -2.870 -1.940 13.425 1.00 0.71 C ATOM 505 O ARG A 39 -3.697 -2.763 13.033 1.00 0.92 O ATOM 506 CB ARG A 39 -1.972 -3.599 15.099 1.00 0.96 C ATOM 507 CG ARG A 39 -0.909 -3.834 16.152 1.00 1.07 C ATOM 508 CD ARG A 39 -1.450 -4.627 17.328 1.00 1.47 C ATOM 509 NE ARG A 39 -2.031 -5.902 16.914 1.00 2.18 N ATOM 510 CZ ARG A 39 -3.073 -6.473 17.514 1.00 2.79 C ATOM 511 NH1 ARG A 39 -3.650 -5.879 18.555 1.00 2.77 N ATOM 512 NH2 ARG A 39 -3.533 -7.634 17.077 1.00 3.79 N ATOM 0 H ARG A 39 -0.507 -0.806 15.093 1.00 0.61 H new ATOM 0 HA ARG A 39 -0.837 -2.539 13.664 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -2.949 -3.524 15.577 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -2.012 -4.454 14.424 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -0.069 -4.368 15.708 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -0.527 -2.876 16.504 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -0.646 -4.811 18.041 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -2.206 -4.036 17.845 1.00 1.47 H new ATOM 0 HE ARG A 39 -1.613 -6.383 16.118 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -3.294 -4.985 18.894 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -4.448 -6.317 19.014 1.00 2.77 H new ATOM 0 HH21 ARG A 39 -3.089 -8.091 16.281 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -4.331 -8.072 17.537 1.00 3.79 H new ATOM 526 N GLN A 40 -2.902 -0.648 13.123 1.00 0.58 N ATOM 527 CA GLN A 40 -4.020 -0.028 12.459 1.00 0.73 C ATOM 528 C GLN A 40 -3.965 -0.172 10.978 1.00 0.81 C ATOM 529 O GLN A 40 -2.907 -0.264 10.365 1.00 0.69 O ATOM 530 CB GLN A 40 -4.101 1.449 12.796 1.00 0.75 C ATOM 531 CG GLN A 40 -2.760 2.125 12.732 1.00 0.66 C ATOM 532 CD GLN A 40 -2.718 3.230 11.699 1.00 0.83 C ATOM 533 OE1 GLN A 40 -1.953 4.183 11.815 1.00 0.96 O ATOM 534 NE2 GLN A 40 -3.572 3.118 10.702 1.00 0.92 N ATOM 0 H GLN A 40 -2.141 -0.003 13.338 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.906 -0.549 12.822 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.786 1.940 12.104 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.518 1.569 13.796 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -2.517 2.538 13.711 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -1.994 1.385 12.499 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -4.189 2.307 10.647 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -3.617 3.842 9.985 1.00 0.92 H new ATOM 543 N THR A 41 -5.139 -0.127 10.434 1.00 1.04 N ATOM 544 CA THR A 41 -5.342 -0.186 9.015 1.00 1.19 C ATOM 545 C THR A 41 -6.169 1.015 8.592 1.00 1.50 C ATOM 546 O THR A 41 -6.945 1.539 9.388 1.00 1.70 O ATOM 547 CB THR A 41 -6.069 -1.473 8.618 1.00 1.56 C ATOM 548 OG1 THR A 41 -5.738 -2.532 9.531 1.00 1.60 O ATOM 549 CG2 THR A 41 -5.669 -1.870 7.214 1.00 1.56 C ATOM 0 H THR A 41 -6.003 -0.047 10.971 1.00 1.04 H new ATOM 0 HA THR A 41 -4.372 -0.176 8.517 1.00 1.19 H new ATOM 0 HB THR A 41 -7.144 -1.297 8.655 1.00 1.56 H new ATOM 0 HG1 THR A 41 -6.210 -3.350 9.268 1.00 1.60 H new ATOM 0 HG21 THR A 41 -6.188 -2.787 6.933 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.938 -1.074 6.520 1.00 1.56 H new ATOM 0 HG23 THR A 41 -4.592 -2.036 7.176 1.00 1.56 H new ATOM 557 N GLN A 42 -5.992 1.472 7.365 1.00 1.61 N ATOM 558 CA GLN A 42 -6.723 2.632 6.901 1.00 2.03 C ATOM 559 C GLN A 42 -7.653 2.270 5.776 1.00 2.31 C ATOM 560 O GLN A 42 -7.645 1.154 5.258 1.00 2.17 O ATOM 561 CB GLN A 42 -5.795 3.756 6.430 1.00 1.99 C ATOM 562 CG GLN A 42 -5.111 3.495 5.101 1.00 1.87 C ATOM 563 CD GLN A 42 -4.167 2.322 5.150 1.00 1.29 C ATOM 564 OE1 GLN A 42 -4.024 1.601 4.170 1.00 1.50 O ATOM 565 NE2 GLN A 42 -3.493 2.143 6.283 1.00 0.99 N ATOM 0 H GLN A 42 -5.356 1.062 6.681 1.00 1.61 H new ATOM 0 HA GLN A 42 -7.296 2.991 7.756 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -6.372 4.677 6.352 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -5.032 3.922 7.190 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -5.868 3.315 4.337 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -4.560 4.386 4.800 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -3.647 2.770 7.072 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -2.822 1.378 6.362 1.00 0.99 H new ATOM 574 N TRP A 43 -8.443 3.249 5.418 1.00 2.83 N ATOM 575 CA TRP A 43 -9.397 3.136 4.341 1.00 3.22 C ATOM 576 C TRP A 43 -8.822 3.728 3.071 1.00 3.14 C ATOM 577 O TRP A 43 -9.342 3.526 1.974 1.00 3.36 O ATOM 578 CB TRP A 43 -10.657 3.884 4.723 1.00 3.86 C ATOM 579 CG TRP A 43 -11.751 2.993 5.220 1.00 4.23 C ATOM 580 CD1 TRP A 43 -12.942 2.734 4.607 1.00 4.68 C ATOM 581 CD2 TRP A 43 -11.750 2.236 6.436 1.00 4.55 C ATOM 582 NE1 TRP A 43 -13.683 1.866 5.370 1.00 5.03 N ATOM 583 CE2 TRP A 43 -12.972 1.543 6.497 1.00 4.98 C ATOM 584 CE3 TRP A 43 -10.828 2.071 7.480 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -13.300 0.707 7.560 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -11.157 1.243 8.534 1.00 5.64 C ATOM 587 CH2 TRP A 43 -12.380 0.566 8.564 1.00 5.89 C ATOM 0 H TRP A 43 -8.443 4.162 5.873 1.00 2.83 H new ATOM 0 HA TRP A 43 -9.625 2.084 4.166 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -10.416 4.616 5.494 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -11.017 4.440 3.857 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -13.256 3.150 3.661 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -14.613 1.518 5.136 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -9.877 2.583 7.459 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -14.247 0.188 7.592 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -10.459 1.116 9.348 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -12.604 -0.083 9.398 1.00 5.89 H new ATOM 598 N ASP A 44 -7.749 4.476 3.246 1.00 2.95 N ATOM 599 CA ASP A 44 -7.100 5.169 2.137 1.00 3.01 C ATOM 600 C ASP A 44 -5.908 4.376 1.600 1.00 2.38 C ATOM 601 O ASP A 44 -4.875 4.287 2.255 1.00 1.93 O ATOM 602 CB ASP A 44 -6.642 6.563 2.581 1.00 3.23 C ATOM 603 CG ASP A 44 -5.863 7.293 1.505 1.00 3.54 C ATOM 604 OD1 ASP A 44 -6.432 7.557 0.426 1.00 3.59 O ATOM 605 OD2 ASP A 44 -4.683 7.632 1.744 1.00 3.97 O ATOM 0 H ASP A 44 -7.302 4.623 4.151 1.00 2.95 H new ATOM 0 HA ASP A 44 -7.830 5.266 1.333 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -7.513 7.156 2.858 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -6.022 6.470 3.473 1.00 3.23 H new ATOM 610 N PRO A 45 -6.045 3.783 0.403 1.00 2.70 N ATOM 611 CA PRO A 45 -4.952 3.056 -0.253 1.00 2.44 C ATOM 612 C PRO A 45 -3.822 4.002 -0.650 1.00 1.68 C ATOM 613 O PRO A 45 -3.975 4.824 -1.556 1.00 2.18 O ATOM 614 CB PRO A 45 -5.614 2.448 -1.499 1.00 3.51 C ATOM 615 CG PRO A 45 -7.082 2.540 -1.250 1.00 4.20 C ATOM 616 CD PRO A 45 -7.269 3.762 -0.404 1.00 3.68 C ATOM 0 HA PRO A 45 -4.499 2.307 0.397 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -5.333 2.994 -2.400 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -5.304 1.413 -1.644 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -7.634 2.623 -2.186 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -7.450 1.650 -0.740 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -7.371 4.663 -1.010 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -8.162 3.693 0.216 1.00 3.68 H new ATOM 624 N PRO A 46 -2.677 3.910 0.041 1.00 1.32 N ATOM 625 CA PRO A 46 -1.570 4.857 -0.112 1.00 1.46 C ATOM 626 C PRO A 46 -0.805 4.727 -1.429 1.00 1.11 C ATOM 627 O PRO A 46 -0.772 5.670 -2.223 1.00 1.33 O ATOM 628 CB PRO A 46 -0.640 4.532 1.068 1.00 2.51 C ATOM 629 CG PRO A 46 -1.416 3.616 1.950 1.00 2.77 C ATOM 630 CD PRO A 46 -2.372 2.893 1.050 1.00 2.16 C ATOM 0 HA PRO A 46 -1.949 5.879 -0.123 1.00 1.46 H new ATOM 0 HB2 PRO A 46 0.279 4.059 0.723 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -0.352 5.438 1.601 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -0.757 2.916 2.463 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -1.950 4.174 2.720 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -1.922 2.004 0.609 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -3.265 2.567 1.583 1.00 2.16 H new ATOM 638 N THR A 47 -0.183 3.573 -1.664 1.00 0.89 N ATOM 639 CA THR A 47 0.775 3.446 -2.727 1.00 1.13 C ATOM 640 C THR A 47 0.450 2.308 -3.655 1.00 1.14 C ATOM 641 O THR A 47 -0.700 1.995 -3.942 1.00 1.87 O ATOM 642 CB THR A 47 2.167 3.210 -2.118 1.00 1.77 C ATOM 643 OG1 THR A 47 2.093 2.187 -1.118 1.00 2.46 O ATOM 644 CG2 THR A 47 2.714 4.485 -1.510 1.00 2.43 C ATOM 0 H THR A 47 -0.335 2.720 -1.125 1.00 0.89 H new ATOM 0 HA THR A 47 0.750 4.367 -3.309 1.00 1.13 H new ATOM 0 HB THR A 47 2.841 2.892 -2.914 1.00 1.77 H new ATOM 0 HG1 THR A 47 2.850 1.573 -1.221 1.00 2.46 H new ATOM 0 HG21 THR A 47 3.699 4.292 -1.086 1.00 2.43 H new ATOM 0 HG22 THR A 47 2.795 5.251 -2.282 1.00 2.43 H new ATOM 0 HG23 THR A 47 2.042 4.831 -0.724 1.00 2.43 H new ATOM 652 N TRP A 48 1.510 1.732 -4.121 1.00 1.17 N ATOM 653 CA TRP A 48 1.493 0.671 -5.084 1.00 1.56 C ATOM 654 C TRP A 48 2.700 -0.199 -4.819 1.00 1.48 C ATOM 655 O TRP A 48 2.782 -1.361 -5.223 1.00 2.04 O ATOM 656 CB TRP A 48 1.550 1.313 -6.453 1.00 2.04 C ATOM 657 CG TRP A 48 1.686 0.358 -7.601 1.00 2.58 C ATOM 658 CD1 TRP A 48 0.757 -0.545 -8.032 1.00 3.01 C ATOM 659 CD2 TRP A 48 2.808 0.230 -8.480 1.00 3.21 C ATOM 660 NE1 TRP A 48 1.239 -1.235 -9.120 1.00 3.46 N ATOM 661 CE2 TRP A 48 2.496 -0.776 -9.414 1.00 3.56 C ATOM 662 CE3 TRP A 48 4.050 0.865 -8.565 1.00 3.92 C ATOM 663 CZ2 TRP A 48 3.378 -1.156 -10.421 1.00 4.28 C ATOM 664 CZ3 TRP A 48 4.926 0.485 -9.564 1.00 4.82 C ATOM 665 CH2 TRP A 48 4.586 -0.517 -10.480 1.00 4.88 C ATOM 0 H TRP A 48 2.452 1.996 -3.831 1.00 1.17 H new ATOM 0 HA TRP A 48 0.599 0.050 -5.024 1.00 1.56 H new ATOM 0 HB2 TRP A 48 0.645 1.903 -6.598 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.391 2.007 -6.477 1.00 2.04 H new ATOM 0 HD1 TRP A 48 -0.214 -0.696 -7.584 1.00 3.01 H new ATOM 0 HE1 TRP A 48 0.742 -1.968 -9.625 1.00 3.46 H new ATOM 0 HE3 TRP A 48 4.321 1.639 -7.862 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 3.118 -1.928 -11.130 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 5.889 0.969 -9.639 1.00 4.82 H new ATOM 0 HH2 TRP A 48 5.292 -0.791 -11.250 1.00 4.88 H new ATOM 676 N GLU A 49 3.620 0.411 -4.092 1.00 1.05 N ATOM 677 CA GLU A 49 4.871 -0.179 -3.702 1.00 1.17 C ATOM 678 C GLU A 49 5.197 0.224 -2.267 1.00 1.71 C ATOM 679 O GLU A 49 4.289 0.481 -1.478 1.00 2.32 O ATOM 680 CB GLU A 49 5.945 0.307 -4.654 1.00 1.18 C ATOM 681 CG GLU A 49 5.959 -0.429 -5.980 1.00 1.62 C ATOM 682 CD GLU A 49 6.367 -1.891 -5.853 1.00 2.47 C ATOM 683 OE1 GLU A 49 5.538 -2.706 -5.399 1.00 3.23 O ATOM 684 OE2 GLU A 49 7.518 -2.234 -6.202 1.00 2.83 O ATOM 0 H GLU A 49 3.504 1.365 -3.749 1.00 1.05 H new ATOM 0 HA GLU A 49 4.814 -1.267 -3.747 1.00 1.17 H new ATOM 0 HB2 GLU A 49 5.799 1.371 -4.840 1.00 1.18 H new ATOM 0 HB3 GLU A 49 6.919 0.197 -4.177 1.00 1.18 H new ATOM 0 HG2 GLU A 49 4.967 -0.373 -6.429 1.00 1.62 H new ATOM 0 HG3 GLU A 49 6.646 0.075 -6.660 1.00 1.62 H new ATOM 691 N SER A 50 6.480 0.331 -1.943 1.00 2.14 N ATOM 692 CA SER A 50 6.906 0.500 -0.558 1.00 3.01 C ATOM 693 C SER A 50 8.385 0.881 -0.460 1.00 3.65 C ATOM 694 O SER A 50 9.268 0.094 -0.787 1.00 4.13 O ATOM 695 CB SER A 50 6.665 -0.800 0.206 1.00 3.48 C ATOM 696 OG SER A 50 7.227 -0.753 1.511 1.00 4.11 O ATOM 0 H SER A 50 7.243 0.304 -2.619 1.00 2.14 H new ATOM 0 HA SER A 50 6.322 1.311 -0.123 1.00 3.01 H new ATOM 0 HB2 SER A 50 5.594 -0.987 0.277 1.00 3.48 H new ATOM 0 HB3 SER A 50 7.098 -1.633 -0.347 1.00 3.48 H new ATOM 0 HG SER A 50 7.478 -1.658 1.792 1.00 4.11 H new ATOM 702 N PRO A 51 8.679 2.108 -0.033 1.00 3.94 N ATOM 703 CA PRO A 51 10.043 2.536 0.273 1.00 4.78 C ATOM 704 C PRO A 51 10.379 2.319 1.738 1.00 5.19 C ATOM 705 O PRO A 51 11.309 2.914 2.287 1.00 5.88 O ATOM 706 CB PRO A 51 9.969 4.012 -0.028 1.00 5.00 C ATOM 707 CG PRO A 51 8.620 4.373 0.475 1.00 4.53 C ATOM 708 CD PRO A 51 7.724 3.214 0.147 1.00 3.73 C ATOM 0 HA PRO A 51 10.806 1.992 -0.284 1.00 4.78 H new ATOM 0 HB2 PRO A 51 10.755 4.570 0.481 1.00 5.00 H new ATOM 0 HB3 PRO A 51 10.073 4.215 -1.094 1.00 5.00 H new ATOM 0 HG2 PRO A 51 8.642 4.556 1.549 1.00 4.53 H new ATOM 0 HG3 PRO A 51 8.261 5.288 0.003 1.00 4.53 H new ATOM 0 HD2 PRO A 51 7.015 3.010 0.950 1.00 3.73 H new ATOM 0 HD3 PRO A 51 7.140 3.396 -0.755 1.00 3.73 H new ATOM 716 N GLY A 52 9.597 1.467 2.354 1.00 4.95 N ATOM 717 CA GLY A 52 9.668 1.282 3.784 1.00 5.37 C ATOM 718 C GLY A 52 9.066 2.466 4.503 1.00 5.28 C ATOM 719 O GLY A 52 9.476 2.804 5.613 1.00 5.09 O ATOM 0 H GLY A 52 8.900 0.888 1.885 1.00 4.95 H new ATOM 0 HA2 GLY A 52 9.139 0.371 4.065 1.00 5.37 H new ATOM 0 HA3 GLY A 52 10.707 1.154 4.089 1.00 5.37 H new ATOM 723 N ASP A 53 8.096 3.097 3.838 1.00 5.61 N ATOM 724 CA ASP A 53 7.433 4.301 4.341 1.00 5.76 C ATOM 725 C ASP A 53 8.458 5.419 4.480 1.00 6.24 C ATOM 726 O ASP A 53 8.906 5.763 5.573 1.00 6.94 O ATOM 727 CB ASP A 53 6.719 4.023 5.673 1.00 6.35 C ATOM 728 CG ASP A 53 5.906 5.204 6.172 1.00 6.81 C ATOM 729 OD1 ASP A 53 4.767 5.392 5.696 1.00 7.03 O ATOM 730 OD2 ASP A 53 6.398 5.938 7.052 1.00 7.17 O ATOM 0 H ASP A 53 7.747 2.785 2.932 1.00 5.61 H new ATOM 0 HA ASP A 53 6.668 4.613 3.630 1.00 5.76 H new ATOM 0 HB2 ASP A 53 6.061 3.162 5.553 1.00 6.35 H new ATOM 0 HB3 ASP A 53 7.460 3.756 6.426 1.00 6.35 H new ATOM 735 N ASP A 54 8.850 5.956 3.337 1.00 5.95 N ATOM 736 CA ASP A 54 9.941 6.909 3.266 1.00 6.46 C ATOM 737 C ASP A 54 9.527 8.170 2.511 1.00 6.21 C ATOM 738 O ASP A 54 9.171 9.177 3.120 1.00 6.10 O ATOM 739 CB ASP A 54 11.136 6.234 2.593 1.00 6.67 C ATOM 740 CG ASP A 54 12.291 7.177 2.324 1.00 7.46 C ATOM 741 OD1 ASP A 54 12.935 7.628 3.291 1.00 8.20 O ATOM 742 OD2 ASP A 54 12.578 7.448 1.141 1.00 7.43 O ATOM 0 H ASP A 54 8.422 5.744 2.436 1.00 5.95 H new ATOM 0 HA ASP A 54 10.216 7.219 4.274 1.00 6.46 H new ATOM 0 HB2 ASP A 54 11.484 5.417 3.224 1.00 6.67 H new ATOM 0 HB3 ASP A 54 10.811 5.793 1.651 1.00 6.67 H new ATOM 747 N ALA A 55 9.564 8.104 1.192 1.00 6.36 N ATOM 748 CA ALA A 55 9.141 9.219 0.352 1.00 6.29 C ATOM 749 C ALA A 55 8.233 8.717 -0.760 1.00 5.69 C ATOM 750 O ALA A 55 8.129 9.316 -1.830 1.00 5.98 O ATOM 751 CB ALA A 55 10.349 9.948 -0.218 1.00 6.98 C ATOM 0 H ALA A 55 9.884 7.286 0.673 1.00 6.36 H new ATOM 0 HA ALA A 55 8.581 9.927 0.962 1.00 6.29 H new ATOM 0 HB1 ALA A 55 10.013 10.776 -0.842 1.00 6.98 H new ATOM 0 HB2 ALA A 55 10.960 10.333 0.598 1.00 6.98 H new ATOM 0 HB3 ALA A 55 10.940 9.257 -0.819 1.00 6.98 H new ATOM 757 N SER A 56 7.583 7.602 -0.493 1.00 5.11 N ATOM 758 CA SER A 56 6.673 6.988 -1.442 1.00 4.68 C ATOM 759 C SER A 56 5.457 6.444 -0.707 1.00 5.01 C ATOM 760 O SER A 56 5.546 5.320 -0.180 1.00 5.17 O ATOM 761 CB SER A 56 7.391 5.865 -2.195 1.00 4.03 C ATOM 762 OG SER A 56 8.532 6.364 -2.872 1.00 4.47 O ATOM 763 OXT SER A 56 4.439 7.159 -0.637 1.00 5.51 O ATOM 0 H SER A 56 7.670 7.095 0.388 1.00 5.11 H new ATOM 0 HA SER A 56 6.341 7.735 -2.163 1.00 4.68 H new ATOM 0 HB2 SER A 56 7.690 5.085 -1.495 1.00 4.03 H new ATOM 0 HB3 SER A 56 6.709 5.407 -2.911 1.00 4.03 H new ATOM 0 HG SER A 56 9.305 5.796 -2.673 1.00 4.47 H new TER 769 SER A 56