USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=17 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 40 GLN :FLIP amide:sc= -7.66! C(o=-14!,f=-9.1!) USER MOD Set 1.2: A 42 GLN :FLIP amide:sc= -1.45! C(o=-15!,f=-9.1!) USER MOD Set 2.1: A 33 TYR OH : rot 165:sc=-0.00615 USER MOD Set 2.2: A 35 HIS : no HD1:sc= -0.321 X(o=-0.33,f=-0.14) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 130:sc= 1.24 (180deg=0.39) USER MOD Single : A 14 THR OG1 : rot -160:sc= -0.33 USER MOD Single : A 20 ASN :FLIP amide:sc= -1.02 F(o=-5.7!,f=-1) USER MOD Single : A 22 LYS NZ :NH3+ 137:sc= -0.988 (180deg=-2.85!) USER MOD Single : A 23 THR OG1 : rot 28:sc= 0.0657! USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0223) USER MOD Single : A 32 TYR OH : rot 23:sc= 1.22 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -99:sc= 1 USER MOD Single : A 47 THR OG1 : rot 117:sc= -0.754 USER MOD Single : A 50 SER OG : rot -41:sc= -0.037 USER MOD Single : A 56 SER OG : rot -95:sc= 0.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 10.404 11.430 -6.310 1.00 6.56 N ATOM 2 CA GLY A 9 10.926 10.041 -6.282 1.00 6.19 C ATOM 3 C GLY A 9 10.106 9.109 -7.147 1.00 5.50 C ATOM 4 O GLY A 9 10.574 8.645 -8.187 1.00 5.40 O ATOM 0 HA2 GLY A 9 11.961 10.036 -6.624 1.00 6.19 H new ATOM 0 HA3 GLY A 9 10.928 9.675 -5.255 1.00 6.19 H new ATOM 10 N SER A 10 8.883 8.830 -6.699 1.00 5.28 N ATOM 11 CA SER A 10 7.932 7.997 -7.438 1.00 4.80 C ATOM 12 C SER A 10 8.339 6.526 -7.470 1.00 4.20 C ATOM 13 O SER A 10 7.723 5.729 -8.181 1.00 4.18 O ATOM 14 CB SER A 10 7.740 8.513 -8.865 1.00 5.19 C ATOM 15 OG SER A 10 7.186 9.820 -8.862 1.00 5.53 O ATOM 0 H SER A 10 8.521 9.176 -5.810 1.00 5.28 H new ATOM 0 HA SER A 10 6.986 8.066 -6.900 1.00 4.80 H new ATOM 0 HB2 SER A 10 8.698 8.521 -9.385 1.00 5.19 H new ATOM 0 HB3 SER A 10 7.085 7.837 -9.415 1.00 5.19 H new ATOM 0 HG SER A 10 7.074 10.130 -9.785 1.00 5.53 H new ATOM 21 N LYS A 11 9.369 6.150 -6.722 1.00 3.89 N ATOM 22 CA LYS A 11 9.691 4.742 -6.604 1.00 3.44 C ATOM 23 C LYS A 11 9.136 4.202 -5.289 1.00 2.92 C ATOM 24 O LYS A 11 9.556 4.596 -4.201 1.00 2.99 O ATOM 25 CB LYS A 11 11.208 4.517 -6.680 1.00 3.70 C ATOM 26 CG LYS A 11 12.000 5.341 -5.675 1.00 4.22 C ATOM 27 CD LYS A 11 13.474 4.970 -5.673 1.00 4.66 C ATOM 28 CE LYS A 11 14.243 5.796 -4.655 1.00 5.31 C ATOM 29 NZ LYS A 11 15.673 5.399 -4.575 1.00 5.84 N ATOM 0 H LYS A 11 9.978 6.783 -6.203 1.00 3.89 H new ATOM 0 HA LYS A 11 9.234 4.206 -7.435 1.00 3.44 H new ATOM 0 HB2 LYS A 11 11.418 3.460 -6.516 1.00 3.70 H new ATOM 0 HB3 LYS A 11 11.552 4.758 -7.686 1.00 3.70 H new ATOM 0 HG2 LYS A 11 11.893 6.400 -5.909 1.00 4.22 H new ATOM 0 HG3 LYS A 11 11.587 5.192 -4.677 1.00 4.22 H new ATOM 0 HD2 LYS A 11 13.585 3.910 -5.445 1.00 4.66 H new ATOM 0 HD3 LYS A 11 13.894 5.128 -6.666 1.00 4.66 H new ATOM 0 HE2 LYS A 11 14.175 6.851 -4.920 1.00 5.31 H new ATOM 0 HE3 LYS A 11 13.781 5.683 -3.674 1.00 5.31 H new ATOM 0 HZ1 LYS A 11 16.158 5.989 -3.869 1.00 5.84 H new ATOM 0 HZ2 LYS A 11 15.741 4.399 -4.297 1.00 5.84 H new ATOM 0 HZ3 LYS A 11 16.122 5.531 -5.504 1.00 5.84 H new ATOM 43 N PRO A 12 8.140 3.335 -5.393 1.00 2.61 N ATOM 44 CA PRO A 12 7.606 2.556 -4.281 1.00 2.24 C ATOM 45 C PRO A 12 8.403 1.304 -3.966 1.00 1.99 C ATOM 46 O PRO A 12 9.047 0.725 -4.836 1.00 2.18 O ATOM 47 CB PRO A 12 6.233 2.204 -4.779 1.00 2.29 C ATOM 48 CG PRO A 12 6.414 2.044 -6.220 1.00 2.48 C ATOM 49 CD PRO A 12 7.373 3.099 -6.619 1.00 2.84 C ATOM 0 HA PRO A 12 7.630 3.112 -3.344 1.00 2.24 H new ATOM 0 HB2 PRO A 12 5.863 1.288 -4.318 1.00 2.29 H new ATOM 0 HB3 PRO A 12 5.512 2.989 -4.551 1.00 2.29 H new ATOM 0 HG2 PRO A 12 6.799 1.053 -6.459 1.00 2.48 H new ATOM 0 HG3 PRO A 12 5.467 2.154 -6.749 1.00 2.48 H new ATOM 0 HD2 PRO A 12 8.014 2.772 -7.438 1.00 2.84 H new ATOM 0 HD3 PRO A 12 6.862 4.002 -6.955 1.00 2.84 H new ATOM 57 N LYS A 13 8.334 0.855 -2.731 1.00 1.96 N ATOM 58 CA LYS A 13 8.928 -0.402 -2.376 1.00 2.02 C ATOM 59 C LYS A 13 7.903 -1.255 -1.657 1.00 1.82 C ATOM 60 O LYS A 13 7.013 -0.741 -0.990 1.00 1.71 O ATOM 61 CB LYS A 13 10.157 -0.204 -1.494 1.00 2.45 C ATOM 62 CG LYS A 13 11.132 0.843 -2.011 1.00 2.63 C ATOM 63 CD LYS A 13 12.041 1.370 -0.905 1.00 3.03 C ATOM 64 CE LYS A 13 12.932 0.284 -0.318 1.00 3.46 C ATOM 65 NZ LYS A 13 13.838 -0.315 -1.332 1.00 3.80 N ATOM 0 H LYS A 13 7.873 1.344 -1.964 1.00 1.96 H new ATOM 0 HA LYS A 13 9.251 -0.904 -3.288 1.00 2.02 H new ATOM 0 HB2 LYS A 13 9.831 0.082 -0.494 1.00 2.45 H new ATOM 0 HB3 LYS A 13 10.680 -1.156 -1.399 1.00 2.45 H new ATOM 0 HG2 LYS A 13 11.740 0.411 -2.806 1.00 2.63 H new ATOM 0 HG3 LYS A 13 10.576 1.672 -2.449 1.00 2.63 H new ATOM 0 HD2 LYS A 13 12.664 2.172 -1.302 1.00 3.03 H new ATOM 0 HD3 LYS A 13 11.431 1.803 -0.112 1.00 3.03 H new ATOM 0 HE2 LYS A 13 13.526 0.705 0.493 1.00 3.46 H new ATOM 0 HE3 LYS A 13 12.309 -0.498 0.116 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 14.812 -0.321 -0.967 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 13.538 -1.290 -1.533 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 13.800 0.246 -2.207 1.00 3.80 H new ATOM 79 N THR A 14 8.034 -2.547 -1.791 1.00 2.04 N ATOM 80 CA THR A 14 7.185 -3.469 -1.116 1.00 1.99 C ATOM 81 C THR A 14 7.961 -3.974 0.080 1.00 1.71 C ATOM 82 O THR A 14 8.443 -5.108 0.142 1.00 1.89 O ATOM 83 CB THR A 14 6.765 -4.596 -2.064 1.00 2.44 C ATOM 84 OG1 THR A 14 6.011 -4.042 -3.150 1.00 2.91 O ATOM 85 CG2 THR A 14 5.956 -5.627 -1.332 1.00 2.87 C ATOM 0 H THR A 14 8.742 -2.986 -2.379 1.00 2.04 H new ATOM 0 HA THR A 14 6.259 -3.001 -0.781 1.00 1.99 H new ATOM 0 HB THR A 14 7.655 -5.087 -2.457 1.00 2.44 H new ATOM 0 HG1 THR A 14 5.481 -4.749 -3.574 1.00 2.91 H new ATOM 0 HG21 THR A 14 5.667 -6.420 -2.022 1.00 2.87 H new ATOM 0 HG22 THR A 14 6.552 -6.050 -0.523 1.00 2.87 H new ATOM 0 HG23 THR A 14 5.061 -5.161 -0.919 1.00 2.87 H new ATOM 93 N ILE A 15 8.115 -3.055 1.003 1.00 1.40 N ATOM 94 CA ILE A 15 9.014 -3.194 2.117 1.00 1.21 C ATOM 95 C ILE A 15 8.399 -4.099 3.167 1.00 1.04 C ATOM 96 O ILE A 15 7.401 -3.735 3.791 1.00 1.10 O ATOM 97 CB ILE A 15 9.288 -1.804 2.719 1.00 1.26 C ATOM 98 CG1 ILE A 15 9.365 -0.749 1.596 1.00 1.45 C ATOM 99 CG2 ILE A 15 10.578 -1.827 3.534 1.00 1.42 C ATOM 100 CD1 ILE A 15 9.343 0.679 2.100 1.00 1.64 C ATOM 0 H ILE A 15 7.606 -2.171 0.998 1.00 1.40 H new ATOM 0 HA ILE A 15 9.951 -3.637 1.778 1.00 1.21 H new ATOM 0 HB ILE A 15 8.469 -1.537 3.387 1.00 1.26 H new ATOM 0 HG12 ILE A 15 10.278 -0.908 1.022 1.00 1.45 H new ATOM 0 HG13 ILE A 15 8.529 -0.897 0.913 1.00 1.45 H new ATOM 0 HG21 ILE A 15 10.760 -0.838 3.954 1.00 1.42 H new ATOM 0 HG22 ILE A 15 10.485 -2.553 4.342 1.00 1.42 H new ATOM 0 HG23 ILE A 15 11.411 -2.106 2.889 1.00 1.42 H new ATOM 0 HD11 ILE A 15 9.400 1.364 1.254 1.00 1.64 H new ATOM 0 HD12 ILE A 15 8.418 0.857 2.649 1.00 1.64 H new ATOM 0 HD13 ILE A 15 10.195 0.845 2.760 1.00 1.64 H new ATOM 112 N VAL A 16 8.962 -5.287 3.349 1.00 0.99 N ATOM 113 CA VAL A 16 8.391 -6.216 4.304 1.00 0.91 C ATOM 114 C VAL A 16 8.900 -5.908 5.703 1.00 0.81 C ATOM 115 O VAL A 16 10.047 -6.201 6.052 1.00 0.90 O ATOM 116 CB VAL A 16 8.722 -7.680 3.952 1.00 1.08 C ATOM 117 CG1 VAL A 16 7.982 -8.640 4.869 1.00 1.44 C ATOM 118 CG2 VAL A 16 8.399 -7.967 2.499 1.00 1.52 C ATOM 0 H VAL A 16 9.793 -5.620 2.860 1.00 0.99 H new ATOM 0 HA VAL A 16 7.308 -6.094 4.266 1.00 0.91 H new ATOM 0 HB VAL A 16 9.791 -7.830 4.100 1.00 1.08 H new ATOM 0 HG11 VAL A 16 8.233 -9.666 4.600 1.00 1.44 H new ATOM 0 HG12 VAL A 16 8.274 -8.454 5.903 1.00 1.44 H new ATOM 0 HG13 VAL A 16 6.908 -8.489 4.763 1.00 1.44 H new ATOM 0 HG21 VAL A 16 8.640 -9.005 2.271 1.00 1.52 H new ATOM 0 HG22 VAL A 16 7.338 -7.793 2.321 1.00 1.52 H new ATOM 0 HG23 VAL A 16 8.987 -7.309 1.859 1.00 1.52 H new ATOM 128 N LEU A 17 8.034 -5.297 6.486 1.00 0.74 N ATOM 129 CA LEU A 17 8.290 -5.025 7.881 1.00 0.79 C ATOM 130 C LEU A 17 7.558 -6.037 8.756 1.00 0.84 C ATOM 131 O LEU A 17 6.608 -6.676 8.292 1.00 0.87 O ATOM 132 CB LEU A 17 7.857 -3.602 8.218 1.00 0.86 C ATOM 133 CG LEU A 17 8.685 -2.504 7.563 1.00 0.98 C ATOM 134 CD1 LEU A 17 7.938 -1.880 6.391 1.00 1.03 C ATOM 135 CD2 LEU A 17 9.079 -1.449 8.584 1.00 1.27 C ATOM 0 H LEU A 17 7.122 -4.972 6.165 1.00 0.74 H new ATOM 0 HA LEU A 17 9.359 -5.117 8.075 1.00 0.79 H new ATOM 0 HB2 LEU A 17 6.815 -3.476 7.922 1.00 0.86 H new ATOM 0 HB3 LEU A 17 7.900 -3.472 9.299 1.00 0.86 H new ATOM 0 HG LEU A 17 9.597 -2.955 7.172 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.552 -1.099 5.942 1.00 1.03 H new ATOM 0 HD12 LEU A 17 7.724 -2.647 5.646 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.002 -1.447 6.745 1.00 1.03 H new ATOM 0 HD21 LEU A 17 9.670 -0.674 8.096 1.00 1.27 H new ATOM 0 HD22 LEU A 17 8.181 -1.005 9.013 1.00 1.27 H new ATOM 0 HD23 LEU A 17 9.669 -1.911 9.375 1.00 1.27 H new ATOM 147 N PRO A 18 7.999 -6.211 10.016 1.00 1.02 N ATOM 148 CA PRO A 18 7.301 -7.047 10.995 1.00 1.21 C ATOM 149 C PRO A 18 5.810 -6.724 11.019 1.00 1.32 C ATOM 150 O PRO A 18 5.422 -5.652 11.478 1.00 2.22 O ATOM 151 CB PRO A 18 7.961 -6.682 12.334 1.00 1.49 C ATOM 152 CG PRO A 18 8.845 -5.511 12.047 1.00 1.52 C ATOM 153 CD PRO A 18 9.199 -5.604 10.593 1.00 1.20 C ATOM 0 HA PRO A 18 7.375 -8.110 10.767 1.00 1.21 H new ATOM 0 HB2 PRO A 18 7.211 -6.431 13.084 1.00 1.49 H new ATOM 0 HB3 PRO A 18 8.537 -7.520 12.727 1.00 1.49 H new ATOM 0 HG2 PRO A 18 8.333 -4.574 12.264 1.00 1.52 H new ATOM 0 HG3 PRO A 18 9.740 -5.537 12.668 1.00 1.52 H new ATOM 0 HD2 PRO A 18 9.406 -4.625 10.162 1.00 1.20 H new ATOM 0 HD3 PRO A 18 10.084 -6.218 10.429 1.00 1.20 H new ATOM 161 N PRO A 19 4.986 -7.701 10.585 1.00 0.98 N ATOM 162 CA PRO A 19 3.595 -7.556 10.139 1.00 0.97 C ATOM 163 C PRO A 19 2.864 -6.248 10.493 1.00 0.94 C ATOM 164 O PRO A 19 1.850 -6.277 11.184 1.00 1.54 O ATOM 165 CB PRO A 19 2.944 -8.755 10.817 1.00 1.27 C ATOM 166 CG PRO A 19 4.020 -9.804 10.867 1.00 1.76 C ATOM 167 CD PRO A 19 5.336 -9.121 10.554 1.00 1.60 C ATOM 0 HA PRO A 19 3.544 -7.516 9.051 1.00 0.97 H new ATOM 0 HB2 PRO A 19 2.594 -8.501 11.817 1.00 1.27 H new ATOM 0 HB3 PRO A 19 2.078 -9.104 10.255 1.00 1.27 H new ATOM 0 HG2 PRO A 19 4.055 -10.271 11.851 1.00 1.76 H new ATOM 0 HG3 PRO A 19 3.818 -10.596 10.146 1.00 1.76 H new ATOM 0 HD2 PRO A 19 6.102 -9.364 11.291 1.00 1.60 H new ATOM 0 HD3 PRO A 19 5.724 -9.420 9.580 1.00 1.60 H new ATOM 175 N ASN A 20 3.408 -5.126 10.013 1.00 0.62 N ATOM 176 CA ASN A 20 2.754 -3.827 9.977 1.00 0.54 C ATOM 177 C ASN A 20 3.751 -2.798 9.501 1.00 0.37 C ATOM 178 O ASN A 20 4.892 -3.145 9.207 1.00 0.39 O ATOM 179 CB ASN A 20 2.165 -3.392 11.309 1.00 0.74 C ATOM 180 CG ASN A 20 0.672 -3.441 11.336 1.00 0.88 C ATOM 181 OD1 ASN A 20 0.078 -2.347 10.974 1.00 1.61 O flip ATOM 182 ND2 ASN A 20 0.056 -4.438 11.699 1.00 1.10 N flip ATOM 0 H ASN A 20 4.351 -5.103 9.626 1.00 0.62 H new ATOM 0 HA ASN A 20 1.910 -3.914 9.293 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.558 -4.032 12.099 1.00 0.74 H new ATOM 0 HB3 ASN A 20 2.493 -2.376 11.530 1.00 0.74 H new ATOM 0 HD21 ASN A 20 0.564 -5.278 11.976 1.00 1.10 H new ATOM 0 HD22 ASN A 20 -0.964 -4.426 11.724 1.00 1.10 H new ATOM 189 N TRP A 21 3.300 -1.544 9.415 1.00 0.30 N ATOM 190 CA TRP A 21 4.112 -0.428 8.882 1.00 0.28 C ATOM 191 C TRP A 21 4.274 -0.545 7.359 1.00 0.26 C ATOM 192 O TRP A 21 4.774 0.351 6.681 1.00 0.40 O ATOM 193 CB TRP A 21 5.474 -0.471 9.548 1.00 0.37 C ATOM 194 CG TRP A 21 6.309 0.775 9.425 1.00 0.66 C ATOM 195 CD1 TRP A 21 6.923 1.266 8.308 1.00 1.26 C ATOM 196 CD2 TRP A 21 6.648 1.671 10.489 1.00 1.47 C ATOM 197 NE1 TRP A 21 7.595 2.426 8.610 1.00 1.47 N ATOM 198 CE2 TRP A 21 7.448 2.689 9.942 1.00 1.59 C ATOM 199 CE3 TRP A 21 6.344 1.712 11.851 1.00 2.49 C ATOM 200 CZ2 TRP A 21 7.949 3.737 10.710 1.00 2.36 C ATOM 201 CZ3 TRP A 21 6.841 2.750 12.613 1.00 3.35 C ATOM 202 CH2 TRP A 21 7.635 3.750 12.043 1.00 3.20 C ATOM 0 H TRP A 21 2.364 -1.266 9.710 1.00 0.30 H new ATOM 0 HA TRP A 21 3.612 0.517 9.093 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.332 -0.686 10.607 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.036 -1.304 9.126 1.00 0.37 H new ATOM 0 HD1 TRP A 21 6.886 0.809 7.330 1.00 1.26 H new ATOM 0 HE1 TRP A 21 8.119 2.998 7.947 1.00 1.47 H new ATOM 0 HE3 TRP A 21 5.731 0.945 12.300 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 8.562 4.510 10.271 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 6.613 2.791 13.668 1.00 3.35 H new ATOM 0 HH2 TRP A 21 8.008 4.549 12.667 1.00 3.20 H new ATOM 213 N LYS A 22 3.772 -1.640 6.849 1.00 0.25 N ATOM 214 CA LYS A 22 4.058 -2.110 5.496 1.00 0.30 C ATOM 215 C LYS A 22 2.957 -1.783 4.496 1.00 0.32 C ATOM 216 O LYS A 22 1.862 -1.353 4.859 1.00 0.31 O ATOM 217 CB LYS A 22 4.261 -3.616 5.534 1.00 0.40 C ATOM 218 CG LYS A 22 3.565 -4.229 6.714 1.00 0.42 C ATOM 219 CD LYS A 22 3.378 -5.737 6.597 1.00 0.61 C ATOM 220 CE LYS A 22 2.224 -6.111 5.674 1.00 1.05 C ATOM 221 NZ LYS A 22 2.589 -6.032 4.234 1.00 1.39 N ATOM 0 H LYS A 22 3.138 -2.251 7.365 1.00 0.25 H new ATOM 0 HA LYS A 22 4.955 -1.591 5.159 1.00 0.30 H new ATOM 0 HB2 LYS A 22 3.881 -4.060 4.614 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.327 -3.841 5.580 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.137 -4.011 7.616 1.00 0.42 H new ATOM 0 HG3 LYS A 22 2.589 -3.759 6.834 1.00 0.42 H new ATOM 0 HD2 LYS A 22 4.298 -6.186 6.224 1.00 0.61 H new ATOM 0 HD3 LYS A 22 3.198 -6.156 7.587 1.00 0.61 H new ATOM 0 HE2 LYS A 22 1.893 -7.124 5.905 1.00 1.05 H new ATOM 0 HE3 LYS A 22 1.381 -5.448 5.867 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 2.207 -6.860 3.733 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 2.191 -5.164 3.822 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 3.625 -6.017 4.139 1.00 1.39 H new ATOM 235 N THR A 23 3.275 -2.040 3.232 1.00 0.43 N ATOM 236 CA THR A 23 2.407 -1.777 2.108 1.00 0.49 C ATOM 237 C THR A 23 2.500 -2.917 1.106 1.00 0.56 C ATOM 238 O THR A 23 3.586 -3.323 0.688 1.00 0.74 O ATOM 239 CB THR A 23 2.808 -0.480 1.402 1.00 0.69 C ATOM 240 OG1 THR A 23 4.098 -0.626 0.794 1.00 0.83 O ATOM 241 CG2 THR A 23 2.861 0.656 2.398 1.00 0.74 C ATOM 0 H THR A 23 4.170 -2.448 2.962 1.00 0.43 H new ATOM 0 HA THR A 23 1.388 -1.684 2.485 1.00 0.49 H new ATOM 0 HB THR A 23 2.066 -0.262 0.634 1.00 0.69 H new ATOM 0 HG1 THR A 23 4.250 -1.568 0.572 1.00 0.83 H new ATOM 0 HG21 THR A 23 3.147 1.575 1.887 1.00 0.74 H new ATOM 0 HG22 THR A 23 1.880 0.785 2.855 1.00 0.74 H new ATOM 0 HG23 THR A 23 3.594 0.428 3.172 1.00 0.74 H new ATOM 249 N ALA A 24 1.359 -3.447 0.774 1.00 0.52 N ATOM 250 CA ALA A 24 1.239 -4.503 -0.220 1.00 0.64 C ATOM 251 C ALA A 24 -0.142 -4.487 -0.837 1.00 0.47 C ATOM 252 O ALA A 24 -1.010 -3.752 -0.383 1.00 0.34 O ATOM 253 CB ALA A 24 1.488 -5.846 0.408 1.00 0.84 C ATOM 0 H ALA A 24 0.469 -3.163 1.184 1.00 0.52 H new ATOM 0 HA ALA A 24 1.984 -4.327 -0.996 1.00 0.64 H new ATOM 0 HB1 ALA A 24 1.394 -6.625 -0.349 1.00 0.84 H new ATOM 0 HB2 ALA A 24 2.493 -5.870 0.830 1.00 0.84 H new ATOM 0 HB3 ALA A 24 0.758 -6.019 1.199 1.00 0.84 H new ATOM 259 N ARG A 25 -0.345 -5.279 -1.873 1.00 0.55 N ATOM 260 CA ARG A 25 -1.688 -5.523 -2.373 1.00 0.43 C ATOM 261 C ARG A 25 -2.090 -6.944 -2.090 1.00 0.53 C ATOM 262 O ARG A 25 -1.273 -7.866 -2.154 1.00 0.70 O ATOM 263 CB ARG A 25 -1.853 -5.335 -3.863 1.00 0.47 C ATOM 264 CG ARG A 25 -1.350 -4.042 -4.459 1.00 1.25 C ATOM 265 CD ARG A 25 -1.405 -4.156 -5.968 1.00 1.32 C ATOM 266 NE ARG A 25 -1.512 -2.868 -6.644 1.00 1.83 N ATOM 267 CZ ARG A 25 -1.377 -2.726 -7.960 1.00 2.11 C ATOM 268 NH1 ARG A 25 -1.032 -3.768 -8.708 1.00 2.05 N ATOM 269 NH2 ARG A 25 -1.575 -1.542 -8.523 1.00 2.82 N ATOM 0 H ARG A 25 0.395 -5.762 -2.382 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.306 -4.786 -1.860 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -1.344 -6.158 -4.365 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -2.913 -5.425 -4.099 1.00 0.47 H new ATOM 0 HG2 ARG A 25 -1.961 -3.205 -4.120 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.329 -3.845 -4.131 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -0.509 -4.668 -6.319 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -2.257 -4.776 -6.247 1.00 1.32 H new ATOM 0 HE ARG A 25 -1.699 -2.038 -6.082 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -0.871 -4.677 -8.273 1.00 2.05 H new ATOM 0 HH12 ARG A 25 -0.928 -3.660 -9.717 1.00 2.05 H new ATOM 0 HH21 ARG A 25 -1.831 -0.740 -7.947 1.00 2.82 H new ATOM 0 HH22 ARG A 25 -1.471 -1.433 -9.532 1.00 2.82 H new ATOM 283 N ASP A 26 -3.345 -7.102 -1.776 1.00 0.53 N ATOM 284 CA ASP A 26 -3.955 -8.414 -1.696 1.00 0.71 C ATOM 285 C ASP A 26 -4.200 -8.898 -3.121 1.00 0.69 C ATOM 286 O ASP A 26 -4.219 -8.082 -4.047 1.00 0.61 O ATOM 287 CB ASP A 26 -5.264 -8.353 -0.899 1.00 0.85 C ATOM 288 CG ASP A 26 -5.111 -8.932 0.495 1.00 1.23 C ATOM 289 OD1 ASP A 26 -4.648 -8.203 1.396 1.00 2.02 O ATOM 290 OD2 ASP A 26 -5.468 -10.109 0.708 1.00 1.52 O ATOM 0 H ASP A 26 -3.979 -6.331 -1.567 1.00 0.53 H new ATOM 0 HA ASP A 26 -3.297 -9.110 -1.175 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -5.596 -7.317 -0.826 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -6.040 -8.900 -1.435 1.00 0.85 H new ATOM 295 N PRO A 27 -4.373 -10.229 -3.313 1.00 0.85 N ATOM 296 CA PRO A 27 -4.393 -10.888 -4.641 1.00 0.94 C ATOM 297 C PRO A 27 -5.287 -10.221 -5.687 1.00 0.88 C ATOM 298 O PRO A 27 -5.156 -10.499 -6.878 1.00 0.96 O ATOM 299 CB PRO A 27 -4.925 -12.285 -4.327 1.00 1.17 C ATOM 300 CG PRO A 27 -4.489 -12.540 -2.930 1.00 1.32 C ATOM 301 CD PRO A 27 -4.554 -11.213 -2.228 1.00 1.03 C ATOM 0 HA PRO A 27 -3.401 -10.851 -5.091 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -6.010 -12.327 -4.419 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -4.518 -13.029 -5.012 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -5.138 -13.270 -2.446 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -3.478 -12.946 -2.905 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -5.508 -11.076 -1.720 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -3.774 -11.122 -1.472 1.00 1.03 H new ATOM 309 N GLU A 28 -6.177 -9.343 -5.247 1.00 0.80 N ATOM 310 CA GLU A 28 -7.130 -8.696 -6.133 1.00 0.83 C ATOM 311 C GLU A 28 -6.496 -7.520 -6.887 1.00 0.68 C ATOM 312 O GLU A 28 -7.093 -6.970 -7.814 1.00 0.75 O ATOM 313 CB GLU A 28 -8.334 -8.218 -5.321 1.00 0.95 C ATOM 314 CG GLU A 28 -7.994 -7.157 -4.284 1.00 0.92 C ATOM 315 CD GLU A 28 -9.132 -6.904 -3.317 1.00 1.13 C ATOM 316 OE1 GLU A 28 -10.259 -6.648 -3.783 1.00 1.32 O ATOM 317 OE2 GLU A 28 -8.899 -6.932 -2.087 1.00 1.39 O ATOM 0 H GLU A 28 -6.258 -9.061 -4.270 1.00 0.80 H new ATOM 0 HA GLU A 28 -7.453 -9.423 -6.878 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -9.085 -7.819 -6.003 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -8.784 -9.074 -4.818 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -7.111 -7.469 -3.727 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.739 -6.227 -4.791 1.00 0.92 H new ATOM 324 N GLY A 29 -5.291 -7.129 -6.483 1.00 0.56 N ATOM 325 CA GLY A 29 -4.615 -6.027 -7.139 1.00 0.58 C ATOM 326 C GLY A 29 -4.902 -4.705 -6.462 1.00 0.52 C ATOM 327 O GLY A 29 -4.579 -3.639 -6.989 1.00 0.67 O ATOM 0 H GLY A 29 -4.773 -7.555 -5.715 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -3.540 -6.209 -7.139 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -4.930 -5.977 -8.181 1.00 0.58 H new ATOM 331 N LYS A 30 -5.510 -4.779 -5.288 1.00 0.43 N ATOM 332 CA LYS A 30 -5.812 -3.585 -4.509 1.00 0.50 C ATOM 333 C LYS A 30 -4.809 -3.460 -3.396 1.00 0.41 C ATOM 334 O LYS A 30 -4.504 -4.432 -2.708 1.00 0.38 O ATOM 335 CB LYS A 30 -7.233 -3.619 -3.926 1.00 0.66 C ATOM 336 CG LYS A 30 -8.338 -3.204 -4.892 1.00 1.36 C ATOM 337 CD LYS A 30 -8.498 -4.181 -6.047 1.00 1.78 C ATOM 338 CE LYS A 30 -9.807 -3.963 -6.789 1.00 2.43 C ATOM 339 NZ LYS A 30 -9.905 -2.600 -7.377 1.00 3.08 N ATOM 0 H LYS A 30 -5.805 -5.653 -4.852 1.00 0.43 H new ATOM 0 HA LYS A 30 -5.755 -2.723 -5.174 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.440 -4.629 -3.573 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.268 -2.964 -3.055 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -9.281 -3.129 -4.350 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -8.118 -2.212 -5.287 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -7.664 -4.066 -6.739 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -8.460 -5.202 -5.668 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -9.900 -4.705 -7.582 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -10.640 -4.121 -6.104 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -10.775 -2.528 -7.943 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -9.928 -1.894 -6.614 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -9.080 -2.425 -7.986 1.00 3.08 H new ATOM 353 N ILE A 31 -4.290 -2.266 -3.248 1.00 0.47 N ATOM 354 CA ILE A 31 -3.246 -2.001 -2.292 1.00 0.42 C ATOM 355 C ILE A 31 -3.836 -1.838 -0.902 1.00 0.44 C ATOM 356 O ILE A 31 -4.983 -1.419 -0.739 1.00 0.58 O ATOM 357 CB ILE A 31 -2.448 -0.750 -2.717 1.00 0.53 C ATOM 358 CG1 ILE A 31 -1.059 -0.706 -2.055 1.00 0.51 C ATOM 359 CG2 ILE A 31 -3.236 0.520 -2.432 1.00 0.70 C ATOM 360 CD1 ILE A 31 -1.024 -0.048 -0.697 1.00 0.49 C ATOM 0 H ILE A 31 -4.580 -1.451 -3.788 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.559 -2.847 -2.264 1.00 0.42 H new ATOM 0 HB ILE A 31 -2.288 -0.814 -3.793 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.686 -1.726 -1.959 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -0.373 -0.177 -2.717 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -2.652 1.387 -2.740 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -4.174 0.498 -2.987 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -3.447 0.585 -1.365 1.00 0.70 H new ATOM 0 HD11 ILE A 31 -0.005 -0.065 -0.311 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -1.362 0.984 -0.784 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.680 -0.588 -0.014 1.00 0.49 H new ATOM 372 N TYR A 32 -3.043 -2.184 0.082 1.00 0.38 N ATOM 373 CA TYR A 32 -3.461 -2.153 1.458 1.00 0.45 C ATOM 374 C TYR A 32 -2.280 -1.709 2.274 1.00 0.39 C ATOM 375 O TYR A 32 -1.132 -2.031 1.952 1.00 0.41 O ATOM 376 CB TYR A 32 -3.948 -3.531 1.938 1.00 0.57 C ATOM 377 CG TYR A 32 -5.295 -3.948 1.381 1.00 1.23 C ATOM 378 CD1 TYR A 32 -5.397 -4.601 0.160 1.00 1.26 C ATOM 379 CD2 TYR A 32 -6.469 -3.687 2.078 1.00 2.19 C ATOM 380 CE1 TYR A 32 -6.624 -4.981 -0.351 1.00 2.20 C ATOM 381 CE2 TYR A 32 -7.700 -4.066 1.575 1.00 3.16 C ATOM 382 CZ TYR A 32 -7.771 -4.710 0.359 1.00 3.15 C ATOM 383 OH TYR A 32 -8.995 -5.091 -0.145 1.00 4.14 O ATOM 0 H TYR A 32 -2.082 -2.497 -0.053 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.300 -1.466 1.570 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -3.207 -4.281 1.663 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -4.005 -3.524 3.026 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -4.500 -4.816 -0.402 1.00 1.26 H new ATOM 0 HD2 TYR A 32 -6.419 -3.179 3.030 1.00 2.19 H new ATOM 0 HE1 TYR A 32 -6.682 -5.488 -1.303 1.00 2.20 H new ATOM 0 HE2 TYR A 32 -8.601 -3.858 2.133 1.00 3.16 H new ATOM 0 HH TYR A 32 -8.873 -5.829 -0.778 1.00 4.14 H new ATOM 393 N TYR A 33 -2.540 -0.983 3.320 1.00 0.39 N ATOM 394 CA TYR A 33 -1.484 -0.437 4.091 1.00 0.35 C ATOM 395 C TYR A 33 -1.654 -0.854 5.523 1.00 0.35 C ATOM 396 O TYR A 33 -2.740 -1.209 5.968 1.00 0.52 O ATOM 397 CB TYR A 33 -1.432 1.087 3.921 1.00 0.46 C ATOM 398 CG TYR A 33 -0.488 1.829 4.853 1.00 1.36 C ATOM 399 CD1 TYR A 33 0.881 1.624 4.789 1.00 1.95 C ATOM 400 CD2 TYR A 33 -0.967 2.749 5.775 1.00 2.20 C ATOM 401 CE1 TYR A 33 1.749 2.308 5.615 1.00 3.01 C ATOM 402 CE2 TYR A 33 -0.105 3.439 6.609 1.00 3.32 C ATOM 403 CZ TYR A 33 1.253 3.213 6.524 1.00 3.65 C ATOM 404 OH TYR A 33 2.118 3.900 7.346 1.00 4.80 O ATOM 0 H TYR A 33 -3.478 -0.760 3.652 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.525 -0.821 3.743 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -1.145 1.309 2.893 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -2.437 1.483 4.063 1.00 0.46 H new ATOM 0 HD1 TYR A 33 1.277 0.914 4.078 1.00 1.95 H new ATOM 0 HD2 TYR A 33 -2.030 2.929 5.843 1.00 2.20 H new ATOM 0 HE1 TYR A 33 2.813 2.134 5.548 1.00 3.01 H new ATOM 0 HE2 TYR A 33 -0.493 4.151 7.323 1.00 3.32 H new ATOM 0 HH TYR A 33 1.650 4.659 7.752 1.00 4.80 H new ATOM 414 N TYR A 34 -0.564 -0.863 6.199 1.00 0.31 N ATOM 415 CA TYR A 34 -0.505 -1.234 7.595 1.00 0.39 C ATOM 416 C TYR A 34 0.427 -0.271 8.291 1.00 0.28 C ATOM 417 O TYR A 34 1.454 0.082 7.734 1.00 0.42 O ATOM 418 CB TYR A 34 0.053 -2.660 7.758 1.00 0.68 C ATOM 419 CG TYR A 34 -0.735 -3.761 7.074 1.00 0.95 C ATOM 420 CD1 TYR A 34 -0.729 -3.903 5.690 1.00 1.05 C ATOM 421 CD2 TYR A 34 -1.480 -4.666 7.817 1.00 1.52 C ATOM 422 CE1 TYR A 34 -1.441 -4.913 5.069 1.00 1.42 C ATOM 423 CE2 TYR A 34 -2.195 -5.678 7.205 1.00 1.98 C ATOM 424 CZ TYR A 34 -2.174 -5.797 5.832 1.00 1.86 C ATOM 425 OH TYR A 34 -2.898 -6.798 5.224 1.00 2.36 O ATOM 0 H TYR A 34 0.341 -0.610 5.803 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.508 -1.200 8.021 1.00 0.39 H new ATOM 0 HB2 TYR A 34 1.073 -2.677 7.373 1.00 0.68 H new ATOM 0 HB3 TYR A 34 0.110 -2.888 8.822 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -0.157 -3.211 5.089 1.00 1.05 H new ATOM 0 HD2 TYR A 34 -1.501 -4.578 8.893 1.00 1.52 H new ATOM 0 HE1 TYR A 34 -1.423 -5.009 3.993 1.00 1.42 H new ATOM 0 HE2 TYR A 34 -2.768 -6.373 7.800 1.00 1.98 H new ATOM 0 HH TYR A 34 -3.355 -7.332 5.907 1.00 2.36 H new ATOM 435 N HIS A 35 0.102 0.180 9.485 1.00 0.29 N ATOM 436 CA HIS A 35 1.074 0.971 10.219 1.00 0.36 C ATOM 437 C HIS A 35 1.209 0.451 11.643 1.00 0.37 C ATOM 438 O HIS A 35 0.233 0.381 12.390 1.00 0.38 O ATOM 439 CB HIS A 35 0.687 2.450 10.200 1.00 0.56 C ATOM 440 CG HIS A 35 1.824 3.415 10.371 1.00 0.85 C ATOM 441 ND1 HIS A 35 1.621 4.753 10.619 1.00 1.43 N ATOM 442 CD2 HIS A 35 3.168 3.252 10.304 1.00 1.51 C ATOM 443 CE1 HIS A 35 2.782 5.368 10.701 1.00 1.86 C ATOM 444 NE2 HIS A 35 3.740 4.482 10.512 1.00 1.93 N ATOM 0 H HIS A 35 -0.789 0.023 9.955 1.00 0.29 H new ATOM 0 HA HIS A 35 2.045 0.877 9.732 1.00 0.36 H new ATOM 0 HB2 HIS A 35 0.189 2.666 9.255 1.00 0.56 H new ATOM 0 HB3 HIS A 35 -0.041 2.628 10.992 1.00 0.56 H new ATOM 0 HD2 HIS A 35 3.692 2.325 10.121 1.00 1.51 H new ATOM 0 HE1 HIS A 35 2.926 6.421 10.891 1.00 1.86 H new ATOM 0 HE2 HIS A 35 4.741 4.678 10.519 1.00 1.93 H new ATOM 453 N VAL A 36 2.434 0.056 11.981 1.00 0.45 N ATOM 454 CA VAL A 36 2.777 -0.557 13.275 1.00 0.57 C ATOM 455 C VAL A 36 2.237 0.214 14.493 1.00 0.68 C ATOM 456 O VAL A 36 2.020 -0.379 15.547 1.00 0.77 O ATOM 457 CB VAL A 36 4.314 -0.754 13.378 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.769 -0.991 14.814 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.755 -1.927 12.508 1.00 0.66 C ATOM 0 H VAL A 36 3.235 0.152 11.357 1.00 0.45 H new ATOM 0 HA VAL A 36 2.279 -1.526 13.301 1.00 0.57 H new ATOM 0 HB VAL A 36 4.779 0.167 13.026 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.851 -1.123 14.836 1.00 1.02 H new ATOM 0 HG12 VAL A 36 4.496 -0.133 15.428 1.00 1.02 H new ATOM 0 HG13 VAL A 36 4.286 -1.886 15.206 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.834 -2.054 12.589 1.00 0.66 H new ATOM 0 HG22 VAL A 36 4.256 -2.836 12.843 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.490 -1.729 11.469 1.00 0.66 H new ATOM 469 N ILE A 37 1.956 1.503 14.326 1.00 0.71 N ATOM 470 CA ILE A 37 1.589 2.381 15.451 1.00 0.86 C ATOM 471 C ILE A 37 0.440 1.817 16.292 1.00 0.81 C ATOM 472 O ILE A 37 0.538 1.720 17.513 1.00 0.96 O ATOM 473 CB ILE A 37 1.151 3.766 14.935 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.173 3.637 13.749 1.00 0.85 C ATOM 475 CG2 ILE A 37 2.368 4.595 14.551 1.00 1.15 C ATOM 476 CD1 ILE A 37 -0.477 4.947 13.365 1.00 1.13 C ATOM 0 H ILE A 37 1.974 1.972 13.420 1.00 0.71 H new ATOM 0 HA ILE A 37 2.480 2.456 16.074 1.00 0.86 H new ATOM 0 HB ILE A 37 0.624 4.279 15.740 1.00 0.95 H new ATOM 0 HG12 ILE A 37 0.708 3.239 12.887 1.00 0.85 H new ATOM 0 HG13 ILE A 37 -0.603 2.915 14.004 1.00 0.85 H new ATOM 0 HG21 ILE A 37 2.044 5.571 14.188 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.009 4.726 15.423 1.00 1.15 H new ATOM 0 HG23 ILE A 37 2.924 4.083 13.766 1.00 1.15 H new ATOM 0 HD11 ILE A 37 -1.152 4.786 12.525 1.00 1.13 H new ATOM 0 HD12 ILE A 37 -1.040 5.336 14.213 1.00 1.13 H new ATOM 0 HD13 ILE A 37 0.292 5.665 13.079 1.00 1.13 H new ATOM 488 N THR A 38 -0.628 1.440 15.628 1.00 0.66 N ATOM 489 CA THR A 38 -1.776 0.847 16.274 1.00 0.68 C ATOM 490 C THR A 38 -1.831 -0.599 15.840 1.00 0.66 C ATOM 491 O THR A 38 -2.716 -1.365 16.230 1.00 0.76 O ATOM 492 CB THR A 38 -3.080 1.562 15.865 1.00 0.72 C ATOM 493 OG1 THR A 38 -2.859 2.976 15.775 1.00 1.11 O ATOM 494 CG2 THR A 38 -4.190 1.288 16.867 1.00 1.09 C ATOM 0 H THR A 38 -0.725 1.537 14.617 1.00 0.66 H new ATOM 0 HA THR A 38 -1.682 0.937 17.356 1.00 0.68 H new ATOM 0 HB THR A 38 -3.384 1.176 14.892 1.00 0.72 H new ATOM 0 HG1 THR A 38 -3.692 3.421 15.513 1.00 1.11 H new ATOM 0 HG21 THR A 38 -5.098 1.804 16.554 1.00 1.09 H new ATOM 0 HG22 THR A 38 -4.380 0.216 16.915 1.00 1.09 H new ATOM 0 HG23 THR A 38 -3.889 1.647 17.851 1.00 1.09 H new ATOM 502 N ARG A 39 -0.830 -0.954 15.026 1.00 0.61 N ATOM 503 CA ARG A 39 -0.819 -2.210 14.304 1.00 0.71 C ATOM 504 C ARG A 39 -2.039 -2.234 13.405 1.00 0.71 C ATOM 505 O ARG A 39 -2.708 -3.250 13.240 1.00 0.92 O ATOM 506 CB ARG A 39 -0.795 -3.367 15.295 1.00 0.96 C ATOM 507 CG ARG A 39 0.311 -3.190 16.321 1.00 1.07 C ATOM 508 CD ARG A 39 0.087 -4.042 17.559 1.00 1.47 C ATOM 509 NE ARG A 39 -1.076 -3.601 18.332 1.00 2.18 N ATOM 510 CZ ARG A 39 -1.413 -4.103 19.521 1.00 2.79 C ATOM 511 NH1 ARG A 39 -0.680 -5.062 20.073 1.00 2.77 N ATOM 512 NH2 ARG A 39 -2.482 -3.643 20.161 1.00 3.79 N ATOM 0 H ARG A 39 -0.010 -0.372 14.856 1.00 0.61 H new ATOM 0 HA ARG A 39 0.071 -2.312 13.683 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -1.757 -3.435 15.802 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -0.651 -4.305 14.759 1.00 0.96 H new ATOM 0 HG2 ARG A 39 1.268 -3.452 15.870 1.00 1.07 H new ATOM 0 HG3 ARG A 39 0.372 -2.141 16.610 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -0.049 -5.082 17.262 1.00 1.47 H new ATOM 0 HD3 ARG A 39 0.975 -4.004 18.189 1.00 1.47 H new ATOM 0 HE ARG A 39 -1.663 -2.866 17.938 1.00 2.18 H new ATOM 0 HH11 ARG A 39 0.144 -5.417 19.588 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -0.941 -5.444 20.982 1.00 2.77 H new ATOM 0 HH21 ARG A 39 -3.048 -2.904 19.743 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -2.737 -4.029 21.070 1.00 3.79 H new ATOM 526 N GLN A 40 -2.296 -1.069 12.817 1.00 0.58 N ATOM 527 CA GLN A 40 -3.527 -0.814 12.115 1.00 0.73 C ATOM 528 C GLN A 40 -3.429 -1.044 10.640 1.00 0.81 C ATOM 529 O GLN A 40 -2.358 -0.999 10.035 1.00 0.69 O ATOM 530 CB GLN A 40 -4.038 0.592 12.384 1.00 0.75 C ATOM 531 CG GLN A 40 -3.004 1.663 12.200 1.00 0.66 C ATOM 532 CD GLN A 40 -3.026 2.274 10.822 1.00 0.83 C ATOM 533 OE1 GLN A 40 -4.113 2.078 10.138 1.00 0.96 O flip ATOM 534 NE2 GLN A 40 -2.061 2.865 10.369 1.00 0.92 N flip ATOM 0 H GLN A 40 -1.648 -0.281 12.820 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.240 -1.539 12.507 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.879 0.795 11.720 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.418 0.640 13.404 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -3.164 2.446 12.941 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -2.016 1.243 12.389 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -1.228 2.996 10.943 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -2.087 3.229 9.416 1.00 0.92 H new ATOM 543 N THR A 41 -4.585 -1.309 10.101 1.00 1.04 N ATOM 544 CA THR A 41 -4.758 -1.544 8.695 1.00 1.19 C ATOM 545 C THR A 41 -5.943 -0.739 8.164 1.00 1.50 C ATOM 546 O THR A 41 -6.790 -0.295 8.936 1.00 1.70 O ATOM 547 CB THR A 41 -4.987 -3.031 8.417 1.00 1.56 C ATOM 548 OG1 THR A 41 -4.198 -3.830 9.312 1.00 1.60 O ATOM 549 CG2 THR A 41 -4.591 -3.315 6.994 1.00 1.56 C ATOM 0 H THR A 41 -5.451 -1.369 10.637 1.00 1.04 H new ATOM 0 HA THR A 41 -3.848 -1.226 8.186 1.00 1.19 H new ATOM 0 HB THR A 41 -6.037 -3.278 8.571 1.00 1.56 H new ATOM 0 HG1 THR A 41 -3.388 -4.133 8.852 1.00 1.60 H new ATOM 0 HG21 THR A 41 -4.747 -4.372 6.777 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.199 -2.712 6.320 1.00 1.56 H new ATOM 0 HG23 THR A 41 -3.539 -3.067 6.853 1.00 1.56 H new ATOM 557 N GLN A 42 -5.983 -0.545 6.850 1.00 1.61 N ATOM 558 CA GLN A 42 -7.031 0.218 6.204 1.00 2.03 C ATOM 559 C GLN A 42 -7.388 -0.489 4.908 1.00 2.31 C ATOM 560 O GLN A 42 -6.580 -1.245 4.369 1.00 2.17 O ATOM 561 CB GLN A 42 -6.575 1.653 5.900 1.00 1.99 C ATOM 562 CG GLN A 42 -5.808 2.324 7.032 1.00 1.87 C ATOM 563 CD GLN A 42 -4.305 2.115 6.931 1.00 1.29 C ATOM 564 OE1 GLN A 42 -3.905 1.066 6.228 1.00 1.50 O flip ATOM 565 NE2 GLN A 42 -3.524 2.905 7.443 1.00 0.99 N flip ATOM 0 H GLN A 42 -5.285 -0.916 6.206 1.00 1.61 H new ATOM 0 HA GLN A 42 -7.893 0.282 6.868 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -5.947 1.640 5.010 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -7.451 2.257 5.663 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -6.023 3.393 7.027 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -6.161 1.933 7.986 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -3.878 3.699 7.976 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -2.519 2.770 7.337 1.00 0.99 H new ATOM 574 N TRP A 43 -8.580 -0.227 4.419 1.00 2.83 N ATOM 575 CA TRP A 43 -9.110 -0.932 3.262 1.00 3.22 C ATOM 576 C TRP A 43 -8.659 -0.309 1.955 1.00 3.14 C ATOM 577 O TRP A 43 -8.733 -0.936 0.901 1.00 3.36 O ATOM 578 CB TRP A 43 -10.626 -0.895 3.311 1.00 3.86 C ATOM 579 CG TRP A 43 -11.257 -2.227 3.575 1.00 4.23 C ATOM 580 CD1 TRP A 43 -11.386 -2.845 4.784 1.00 4.68 C ATOM 581 CD2 TRP A 43 -11.849 -3.104 2.608 1.00 4.55 C ATOM 582 NE1 TRP A 43 -12.020 -4.054 4.629 1.00 5.03 N ATOM 583 CE2 TRP A 43 -12.316 -4.237 3.303 1.00 4.98 C ATOM 584 CE3 TRP A 43 -12.032 -3.044 1.224 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -12.952 -5.296 2.661 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -12.663 -4.098 0.589 1.00 5.64 C ATOM 587 CH2 TRP A 43 -13.116 -5.210 1.308 1.00 5.89 C ATOM 0 H TRP A 43 -9.210 0.476 4.806 1.00 2.83 H new ATOM 0 HA TRP A 43 -8.735 -1.955 3.300 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -10.938 -0.196 4.087 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -11.001 -0.508 2.364 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -11.041 -2.443 5.725 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -12.236 -4.710 5.380 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -11.687 -2.190 0.660 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -13.303 -6.155 3.213 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -12.809 -4.062 -0.481 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -13.605 -6.017 0.782 1.00 5.89 H new ATOM 598 N ASP A 44 -8.222 0.931 2.022 1.00 2.95 N ATOM 599 CA ASP A 44 -7.938 1.682 0.804 1.00 3.01 C ATOM 600 C ASP A 44 -6.538 2.311 0.752 1.00 2.38 C ATOM 601 O ASP A 44 -5.764 1.945 -0.130 1.00 1.93 O ATOM 602 CB ASP A 44 -8.995 2.759 0.603 1.00 3.23 C ATOM 603 CG ASP A 44 -8.796 3.533 -0.685 1.00 3.54 C ATOM 604 OD1 ASP A 44 -8.857 2.919 -1.771 1.00 3.59 O ATOM 605 OD2 ASP A 44 -8.601 4.766 -0.619 1.00 3.97 O ATOM 0 H ASP A 44 -8.056 1.440 2.890 1.00 2.95 H new ATOM 0 HA ASP A 44 -7.965 0.953 -0.006 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -9.983 2.298 0.597 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -8.970 3.450 1.446 1.00 3.23 H new ATOM 610 N PRO A 45 -6.197 3.241 1.696 1.00 2.70 N ATOM 611 CA PRO A 45 -5.018 4.123 1.621 1.00 2.44 C ATOM 612 C PRO A 45 -3.878 3.621 0.738 1.00 1.68 C ATOM 613 O PRO A 45 -3.022 2.845 1.175 1.00 2.18 O ATOM 614 CB PRO A 45 -4.596 4.187 3.080 1.00 3.51 C ATOM 615 CG PRO A 45 -5.886 4.199 3.826 1.00 4.20 C ATOM 616 CD PRO A 45 -6.912 3.493 2.960 1.00 3.68 C ATOM 0 HA PRO A 45 -5.260 5.078 1.154 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -3.983 3.329 3.356 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -4.007 5.080 3.287 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -5.780 3.694 4.786 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -6.199 5.222 4.037 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -7.251 2.564 3.419 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -7.795 4.112 2.803 1.00 3.68 H new ATOM 624 N PRO A 46 -3.857 4.075 -0.524 1.00 1.32 N ATOM 625 CA PRO A 46 -2.853 3.678 -1.501 1.00 1.46 C ATOM 626 C PRO A 46 -1.523 4.372 -1.264 1.00 1.11 C ATOM 627 O PRO A 46 -1.428 5.596 -1.341 1.00 1.33 O ATOM 628 CB PRO A 46 -3.444 4.126 -2.850 1.00 2.51 C ATOM 629 CG PRO A 46 -4.821 4.626 -2.555 1.00 2.77 C ATOM 630 CD PRO A 46 -4.827 5.009 -1.104 1.00 2.16 C ATOM 0 HA PRO A 46 -2.646 2.609 -1.449 1.00 1.46 H new ATOM 0 HB2 PRO A 46 -2.834 4.908 -3.302 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -3.474 3.297 -3.557 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -5.067 5.481 -3.184 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -5.566 3.856 -2.757 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -4.528 6.047 -0.957 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -5.815 4.896 -0.659 1.00 2.16 H new ATOM 638 N THR A 47 -0.490 3.597 -0.975 1.00 0.89 N ATOM 639 CA THR A 47 0.839 4.162 -0.792 1.00 1.13 C ATOM 640 C THR A 47 1.623 3.982 -2.055 1.00 1.14 C ATOM 641 O THR A 47 2.780 4.387 -2.182 1.00 1.87 O ATOM 642 CB THR A 47 1.564 3.497 0.374 1.00 1.77 C ATOM 643 OG1 THR A 47 2.234 2.316 -0.070 1.00 2.46 O ATOM 644 CG2 THR A 47 0.559 3.125 1.419 1.00 2.43 C ATOM 0 H THR A 47 -0.543 2.585 -0.863 1.00 0.89 H new ATOM 0 HA THR A 47 0.743 5.223 -0.562 1.00 1.13 H new ATOM 0 HB THR A 47 2.299 4.190 0.783 1.00 1.77 H new ATOM 0 HG1 THR A 47 3.200 2.422 0.054 1.00 2.46 H new ATOM 0 HG21 THR A 47 1.066 2.648 2.258 1.00 2.43 H new ATOM 0 HG22 THR A 47 0.047 4.022 1.767 1.00 2.43 H new ATOM 0 HG23 THR A 47 -0.168 2.433 0.994 1.00 2.43 H new ATOM 652 N TRP A 48 0.924 3.351 -2.970 1.00 1.17 N ATOM 653 CA TRP A 48 1.379 3.090 -4.322 1.00 1.56 C ATOM 654 C TRP A 48 2.538 2.094 -4.359 1.00 1.48 C ATOM 655 O TRP A 48 2.932 1.601 -5.417 1.00 2.04 O ATOM 656 CB TRP A 48 1.765 4.421 -4.878 1.00 2.04 C ATOM 657 CG TRP A 48 2.204 4.430 -6.307 1.00 2.58 C ATOM 658 CD1 TRP A 48 3.466 4.638 -6.784 1.00 3.01 C ATOM 659 CD2 TRP A 48 1.369 4.224 -7.448 1.00 3.21 C ATOM 660 NE1 TRP A 48 3.461 4.576 -8.155 1.00 3.46 N ATOM 661 CE2 TRP A 48 2.187 4.323 -8.585 1.00 3.56 C ATOM 662 CE3 TRP A 48 0.008 3.966 -7.617 1.00 3.92 C ATOM 663 CZ2 TRP A 48 1.688 4.173 -9.875 1.00 4.28 C ATOM 664 CZ3 TRP A 48 -0.486 3.817 -8.896 1.00 4.82 C ATOM 665 CH2 TRP A 48 0.353 3.921 -10.011 1.00 4.88 C ATOM 0 H TRP A 48 -0.013 2.991 -2.789 1.00 1.17 H new ATOM 0 HA TRP A 48 0.596 2.622 -4.919 1.00 1.56 H new ATOM 0 HB2 TRP A 48 0.916 5.096 -4.775 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.571 4.828 -4.268 1.00 2.04 H new ATOM 0 HD1 TRP A 48 4.338 4.824 -6.174 1.00 3.01 H new ATOM 0 HE1 TRP A 48 4.276 4.699 -8.756 1.00 3.46 H new ATOM 0 HE3 TRP A 48 -0.647 3.884 -6.762 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 2.333 4.253 -10.737 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 -1.538 3.617 -9.039 1.00 4.82 H new ATOM 0 HH2 TRP A 48 -0.064 3.799 -11.000 1.00 4.88 H new ATOM 676 N GLU A 49 3.048 1.796 -3.190 1.00 1.05 N ATOM 677 CA GLU A 49 4.199 0.937 -3.033 1.00 1.17 C ATOM 678 C GLU A 49 3.851 -0.531 -3.232 1.00 1.71 C ATOM 679 O GLU A 49 3.429 -1.212 -2.299 1.00 2.32 O ATOM 680 CB GLU A 49 4.813 1.189 -1.663 1.00 1.18 C ATOM 681 CG GLU A 49 5.431 2.570 -1.539 1.00 1.62 C ATOM 682 CD GLU A 49 5.724 2.964 -0.112 1.00 2.47 C ATOM 683 OE1 GLU A 49 4.769 3.307 0.617 1.00 3.23 O ATOM 684 OE2 GLU A 49 6.911 2.964 0.282 1.00 2.83 O ATOM 0 H GLU A 49 2.672 2.147 -2.309 1.00 1.05 H new ATOM 0 HA GLU A 49 4.928 1.177 -3.807 1.00 1.17 H new ATOM 0 HB2 GLU A 49 4.045 1.070 -0.899 1.00 1.18 H new ATOM 0 HB3 GLU A 49 5.576 0.436 -1.468 1.00 1.18 H new ATOM 0 HG2 GLU A 49 6.356 2.600 -2.115 1.00 1.62 H new ATOM 0 HG3 GLU A 49 4.757 3.304 -1.981 1.00 1.62 H new ATOM 691 N SER A 50 4.026 -1.015 -4.464 1.00 2.14 N ATOM 692 CA SER A 50 3.703 -2.397 -4.767 1.00 3.01 C ATOM 693 C SER A 50 4.454 -3.000 -5.993 1.00 3.65 C ATOM 694 O SER A 50 4.064 -4.074 -6.449 1.00 4.13 O ATOM 695 CB SER A 50 2.190 -2.499 -4.977 1.00 3.48 C ATOM 696 OG SER A 50 1.755 -3.847 -5.035 1.00 4.11 O ATOM 0 H SER A 50 4.384 -0.475 -5.252 1.00 2.14 H new ATOM 0 HA SER A 50 4.041 -2.990 -3.917 1.00 3.01 H new ATOM 0 HB2 SER A 50 1.675 -1.986 -4.165 1.00 3.48 H new ATOM 0 HB3 SER A 50 1.916 -1.989 -5.901 1.00 3.48 H new ATOM 0 HG SER A 50 2.395 -4.375 -5.556 1.00 4.11 H new ATOM 702 N PRO A 51 5.538 -2.399 -6.567 1.00 3.94 N ATOM 703 CA PRO A 51 6.261 -3.056 -7.667 1.00 4.78 C ATOM 704 C PRO A 51 7.336 -4.015 -7.173 1.00 5.19 C ATOM 705 O PRO A 51 8.305 -4.310 -7.874 1.00 5.88 O ATOM 706 CB PRO A 51 6.915 -1.892 -8.365 1.00 5.00 C ATOM 707 CG PRO A 51 7.312 -1.037 -7.231 1.00 4.53 C ATOM 708 CD PRO A 51 6.161 -1.082 -6.272 1.00 3.73 C ATOM 0 HA PRO A 51 5.599 -3.658 -8.289 1.00 4.78 H new ATOM 0 HB2 PRO A 51 7.773 -2.203 -8.961 1.00 5.00 H new ATOM 0 HB3 PRO A 51 6.227 -1.382 -9.039 1.00 5.00 H new ATOM 0 HG2 PRO A 51 8.226 -1.404 -6.764 1.00 4.53 H new ATOM 0 HG3 PRO A 51 7.509 -0.017 -7.559 1.00 4.53 H new ATOM 0 HD2 PRO A 51 6.494 -1.015 -5.236 1.00 3.73 H new ATOM 0 HD3 PRO A 51 5.465 -0.259 -6.436 1.00 3.73 H new ATOM 716 N GLY A 52 7.159 -4.474 -5.957 1.00 4.95 N ATOM 717 CA GLY A 52 8.134 -5.314 -5.318 1.00 5.37 C ATOM 718 C GLY A 52 9.216 -4.496 -4.644 1.00 5.28 C ATOM 719 O GLY A 52 9.330 -4.489 -3.422 1.00 5.09 O ATOM 0 H GLY A 52 6.337 -4.275 -5.387 1.00 4.95 H new ATOM 0 HA2 GLY A 52 7.642 -5.947 -4.580 1.00 5.37 H new ATOM 0 HA3 GLY A 52 8.585 -5.977 -6.057 1.00 5.37 H new ATOM 723 N ASP A 53 9.994 -3.792 -5.448 1.00 5.61 N ATOM 724 CA ASP A 53 11.034 -2.902 -4.946 1.00 5.76 C ATOM 725 C ASP A 53 11.634 -2.152 -6.126 1.00 6.24 C ATOM 726 O ASP A 53 12.783 -2.381 -6.512 1.00 6.94 O ATOM 727 CB ASP A 53 12.123 -3.696 -4.215 1.00 6.35 C ATOM 728 CG ASP A 53 13.024 -2.803 -3.390 1.00 6.81 C ATOM 729 OD1 ASP A 53 12.608 -2.403 -2.286 1.00 7.17 O ATOM 730 OD2 ASP A 53 14.146 -2.486 -3.843 1.00 7.03 O ATOM 0 H ASP A 53 9.925 -3.819 -6.465 1.00 5.61 H new ATOM 0 HA ASP A 53 10.601 -2.199 -4.234 1.00 5.76 H new ATOM 0 HB2 ASP A 53 11.656 -4.437 -3.566 1.00 6.35 H new ATOM 0 HB3 ASP A 53 12.723 -4.242 -4.943 1.00 6.35 H new ATOM 735 N ASP A 54 10.841 -1.271 -6.717 1.00 5.95 N ATOM 736 CA ASP A 54 11.187 -0.686 -7.999 1.00 6.46 C ATOM 737 C ASP A 54 10.436 0.624 -8.210 1.00 6.21 C ATOM 738 O ASP A 54 9.977 1.246 -7.259 1.00 6.10 O ATOM 739 CB ASP A 54 10.805 -1.671 -9.097 1.00 6.67 C ATOM 740 CG ASP A 54 11.728 -1.612 -10.297 1.00 7.46 C ATOM 741 OD1 ASP A 54 11.549 -0.712 -11.145 1.00 7.43 O ATOM 742 OD2 ASP A 54 12.636 -2.463 -10.396 1.00 8.20 O ATOM 0 H ASP A 54 9.955 -0.947 -6.328 1.00 5.95 H new ATOM 0 HA ASP A 54 12.257 -0.479 -8.026 1.00 6.46 H new ATOM 0 HB2 ASP A 54 10.814 -2.682 -8.689 1.00 6.67 H new ATOM 0 HB3 ASP A 54 9.784 -1.467 -9.421 1.00 6.67 H new ATOM 747 N ALA A 55 10.314 1.037 -9.456 1.00 6.36 N ATOM 748 CA ALA A 55 9.480 2.171 -9.798 1.00 6.29 C ATOM 749 C ALA A 55 8.102 1.675 -10.211 1.00 5.69 C ATOM 750 O ALA A 55 7.980 0.624 -10.840 1.00 5.98 O ATOM 751 CB ALA A 55 10.120 2.982 -10.915 1.00 6.98 C ATOM 0 H ALA A 55 10.784 0.602 -10.250 1.00 6.36 H new ATOM 0 HA ALA A 55 9.378 2.821 -8.929 1.00 6.29 H new ATOM 0 HB1 ALA A 55 9.481 3.830 -11.161 1.00 6.98 H new ATOM 0 HB2 ALA A 55 11.095 3.344 -10.589 1.00 6.98 H new ATOM 0 HB3 ALA A 55 10.243 2.353 -11.797 1.00 6.98 H new ATOM 757 N SER A 56 7.070 2.410 -9.847 1.00 5.11 N ATOM 758 CA SER A 56 5.714 2.026 -10.189 1.00 4.68 C ATOM 759 C SER A 56 5.076 3.158 -10.984 1.00 5.01 C ATOM 760 O SER A 56 4.910 4.255 -10.416 1.00 5.17 O ATOM 761 CB SER A 56 4.897 1.711 -8.921 1.00 4.03 C ATOM 762 OG SER A 56 3.598 1.237 -9.237 1.00 4.47 O ATOM 763 OXT SER A 56 4.774 2.959 -12.181 1.00 5.51 O ATOM 0 H SER A 56 7.144 3.277 -9.314 1.00 5.11 H new ATOM 0 HA SER A 56 5.730 1.120 -10.794 1.00 4.68 H new ATOM 0 HB2 SER A 56 5.422 0.964 -8.326 1.00 4.03 H new ATOM 0 HB3 SER A 56 4.817 2.608 -8.307 1.00 4.03 H new ATOM 0 HG SER A 56 2.964 1.984 -9.221 1.00 4.47 H new TER 769 SER A 56