USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 565 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 7 CYS SG : rot -15:sc= 0.637 USER MOD Set 1.2: A 12 CYS SG : rot 121:sc= -7.52! USER MOD Set 1.3: A 62 CYS SG : rot -175:sc= -1.86! USER MOD Set 1.4: A 65 HIS :FLIP no HD1:sc= -17.3! C(o=-30!,f=-26!) USER MOD Set 2.1: A 54 GLN : amide:sc= -0.389 K(o=0.82,f=-3.6!) USER MOD Set 2.2: A 56 THR OG1 : rot 141:sc= 1.21 USER MOD Set 3.1: A 42 SER OG : rot -115:sc= -3.46! USER MOD Set 3.2: A 59 HIS :FLIP no HE2:sc= -11! C(o=-17!,f=-14!) USER MOD Single : A 6 THR OG1 : rot 102:sc= -0.27 USER MOD Single : A 8 CYS SG : rot -41:sc= 0.156 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -6.31! C(o=-6.3!,f=-17!) USER MOD Single : A 15 ASN : amide:sc= -3.02! C(o=-3!,f=-12!) USER MOD Single : A 16 SER OG : rot 162:sc= -2.38! USER MOD Single : A 17 HIS :FLIP no HD1:sc= -1.75! C(o=-2.5!,f=-1.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0031 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -148:sc= -0.0767 (180deg=-1.35!) USER MOD Single : A 40 ASN : amide:sc= -4.46! C(o=-4.5!,f=-13!) USER MOD Single : A 52 THR OG1 : rot 110:sc= 1.73 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -2.36! C(o=-2.4!,f=-8.4!) USER MOD Single : A 71 LYS NZ :NH3+ 169:sc= 1.51 (180deg=0.603) USER MOD Single : A 72 THR OG1 : rot 101:sc= 1.1 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0.0543 USER MOD Single : A 79 THR OG1 : rot -47:sc= 0.784 USER MOD ----------------------------------------------------------------- ATOM 35 N GLY A 4 3.924 11.741 2.545 1.00 0.00 N ATOM 36 CA GLY A 4 3.137 10.952 1.615 1.00 0.00 C ATOM 37 C GLY A 4 4.015 10.118 0.685 1.00 0.00 C ATOM 38 O GLY A 4 5.240 10.196 0.770 1.00 0.00 O ATOM 0 HA2 GLY A 4 2.471 10.293 2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.507 11.614 1.021 1.00 0.00 H new ATOM 42 N PHE A 5 3.411 9.309 -0.207 1.00 0.00 N ATOM 43 CA PHE A 5 4.203 8.480 -1.122 1.00 0.00 C ATOM 44 C PHE A 5 3.426 8.068 -2.393 1.00 0.00 C ATOM 45 O PHE A 5 3.996 8.048 -3.482 1.00 0.00 O ATOM 46 CB PHE A 5 4.710 7.232 -0.395 1.00 0.00 C ATOM 47 CG PHE A 5 5.116 7.466 1.035 1.00 0.00 C ATOM 48 CD1 PHE A 5 4.164 7.535 2.038 1.00 0.00 C ATOM 49 CD2 PHE A 5 6.452 7.613 1.371 1.00 0.00 C ATOM 50 CE1 PHE A 5 4.539 7.748 3.352 1.00 0.00 C ATOM 51 CE2 PHE A 5 6.831 7.827 2.683 1.00 0.00 C ATOM 52 CZ PHE A 5 5.873 7.893 3.675 1.00 0.00 C ATOM 0 H PHE A 5 2.400 9.216 -0.309 1.00 0.00 H new ATOM 0 HA PHE A 5 5.044 9.091 -1.449 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.930 6.471 -0.418 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.564 6.830 -0.941 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.119 7.421 1.792 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.206 7.560 0.599 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.788 7.801 4.126 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.876 7.942 2.932 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.167 8.058 4.701 1.00 0.00 H new ATOM 62 N THR A 6 2.140 7.734 -2.228 1.00 0.00 N ATOM 63 CA THR A 6 1.236 7.302 -3.332 1.00 0.00 C ATOM 64 C THR A 6 0.917 5.795 -3.248 1.00 0.00 C ATOM 65 O THR A 6 1.785 4.960 -3.497 1.00 0.00 O ATOM 66 CB THR A 6 1.820 7.626 -4.714 1.00 0.00 C ATOM 67 OG1 THR A 6 2.185 8.992 -4.798 1.00 0.00 O ATOM 68 CG2 THR A 6 0.861 7.336 -5.849 1.00 0.00 C ATOM 0 H THR A 6 1.680 7.752 -1.318 1.00 0.00 H new ATOM 0 HA THR A 6 0.312 7.866 -3.207 1.00 0.00 H new ATOM 0 HB THR A 6 2.691 6.979 -4.819 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.155 9.079 -4.690 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.334 7.587 -6.798 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.599 6.278 -5.842 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.042 7.934 -5.725 1.00 0.00 H new ATOM 76 N CYS A 7 -0.342 5.456 -2.892 1.00 0.00 N ATOM 77 CA CYS A 7 -0.768 4.051 -2.777 1.00 0.00 C ATOM 78 C CYS A 7 -1.094 3.512 -4.161 1.00 0.00 C ATOM 79 O CYS A 7 -1.595 2.396 -4.292 1.00 0.00 O ATOM 80 CB CYS A 7 -2.018 3.862 -1.853 1.00 0.00 C ATOM 81 SG CYS A 7 -2.751 2.196 -1.997 1.00 0.00 S ATOM 0 H CYS A 7 -1.074 6.134 -2.681 1.00 0.00 H new ATOM 0 HA CYS A 7 0.058 3.504 -2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.730 4.040 -0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.770 4.609 -2.107 1.00 0.00 H new ATOM 0 HG CYS A 7 -2.288 1.608 -3.060 1.00 0.00 H new ATOM 86 N CYS A 8 -0.863 4.313 -5.204 1.00 0.00 N ATOM 87 CA CYS A 8 -1.222 3.864 -6.534 1.00 0.00 C ATOM 88 C CYS A 8 -2.675 3.421 -6.443 1.00 0.00 C ATOM 89 O CYS A 8 -3.116 2.467 -7.074 1.00 0.00 O ATOM 90 CB CYS A 8 -0.301 2.725 -6.970 1.00 0.00 C ATOM 91 SG CYS A 8 -0.794 1.883 -8.495 1.00 0.00 S ATOM 0 H CYS A 8 -0.444 5.241 -5.151 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.109 4.649 -7.282 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.706 3.122 -7.101 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.252 1.990 -6.167 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.083 1.713 -8.500 1.00 0.00 H new ATOM 97 N VAL A 9 -3.379 4.146 -5.571 1.00 0.00 N ATOM 98 CA VAL A 9 -4.773 3.907 -5.249 1.00 0.00 C ATOM 99 C VAL A 9 -5.660 4.357 -6.399 1.00 0.00 C ATOM 100 O VAL A 9 -5.918 5.548 -6.573 1.00 0.00 O ATOM 101 CB VAL A 9 -5.116 4.674 -3.931 1.00 0.00 C ATOM 102 CG1 VAL A 9 -4.420 6.015 -3.916 1.00 0.00 C ATOM 103 CG2 VAL A 9 -6.605 4.878 -3.695 1.00 0.00 C ATOM 0 H VAL A 9 -2.978 4.933 -5.061 1.00 0.00 H new ATOM 0 HA VAL A 9 -4.950 2.842 -5.098 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.759 4.039 -3.120 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.665 6.542 -2.994 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.342 5.866 -3.973 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.750 6.606 -4.770 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.755 5.418 -2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.028 5.454 -4.518 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.100 3.909 -3.638 1.00 0.00 H new ATOM 113 N PRO A 10 -6.146 3.390 -7.199 1.00 0.00 N ATOM 114 CA PRO A 10 -7.017 3.677 -8.335 1.00 0.00 C ATOM 115 C PRO A 10 -8.399 4.085 -7.866 1.00 0.00 C ATOM 116 O PRO A 10 -9.224 4.564 -8.643 1.00 0.00 O ATOM 117 CB PRO A 10 -7.072 2.347 -9.090 1.00 0.00 C ATOM 118 CG PRO A 10 -6.829 1.312 -8.045 1.00 0.00 C ATOM 119 CD PRO A 10 -5.898 1.940 -7.042 1.00 0.00 C ATOM 0 HA PRO A 10 -6.654 4.501 -8.950 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.039 2.204 -9.572 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.316 2.304 -9.874 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.763 1.009 -7.573 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.386 0.416 -8.480 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.115 1.603 -6.028 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -4.858 1.686 -7.247 1.00 0.00 H new ATOM 127 N GLY A 11 -8.633 3.895 -6.575 1.00 0.00 N ATOM 128 CA GLY A 11 -9.900 4.244 -5.992 1.00 0.00 C ATOM 129 C GLY A 11 -10.185 3.491 -4.710 1.00 0.00 C ATOM 130 O GLY A 11 -11.332 3.455 -4.270 1.00 0.00 O ATOM 0 H GLY A 11 -7.957 3.501 -5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.919 5.315 -5.790 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.694 4.041 -6.711 1.00 0.00 H new ATOM 134 N CYS A 12 -9.158 2.878 -4.092 1.00 0.00 N ATOM 135 CA CYS A 12 -9.399 2.144 -2.855 1.00 0.00 C ATOM 136 C CYS A 12 -10.150 3.033 -1.864 1.00 0.00 C ATOM 137 O CYS A 12 -11.381 3.081 -1.878 1.00 0.00 O ATOM 138 CB CYS A 12 -8.124 1.534 -2.190 1.00 0.00 C ATOM 139 SG CYS A 12 -6.493 1.985 -2.865 1.00 0.00 S ATOM 0 H CYS A 12 -8.192 2.879 -4.420 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.007 1.283 -3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.135 1.811 -1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.213 0.449 -2.235 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.780 2.550 -1.936 1.00 0.00 H new ATOM 144 N TYR A 13 -9.426 3.721 -0.994 1.00 0.00 N ATOM 145 CA TYR A 13 -10.054 4.576 0.006 1.00 0.00 C ATOM 146 C TYR A 13 -9.265 5.858 0.204 1.00 0.00 C ATOM 147 O TYR A 13 -9.787 6.970 0.144 1.00 0.00 O ATOM 148 CB TYR A 13 -10.127 3.831 1.340 1.00 0.00 C ATOM 149 CG TYR A 13 -11.271 4.264 2.235 1.00 0.00 C ATOM 150 CD1 TYR A 13 -11.690 5.589 2.280 1.00 0.00 C ATOM 151 CD2 TYR A 13 -11.933 3.342 3.037 1.00 0.00 C ATOM 152 CE1 TYR A 13 -12.733 5.979 3.097 1.00 0.00 C ATOM 153 CE2 TYR A 13 -12.976 3.725 3.857 1.00 0.00 C ATOM 154 CZ TYR A 13 -13.373 5.044 3.884 1.00 0.00 C ATOM 155 OH TYR A 13 -14.410 5.431 4.699 1.00 0.00 O ATOM 0 H TYR A 13 -8.407 3.705 -0.959 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.054 4.830 -0.345 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -10.220 2.763 1.142 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.188 3.975 1.875 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.192 6.325 1.666 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.626 2.307 3.019 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.046 7.012 3.120 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.478 2.994 4.474 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.752 4.652 5.186 1.00 0.00 H new ATOM 165 N ASN A 14 -8.010 5.647 0.514 1.00 0.00 N ATOM 166 CA ASN A 14 -7.055 6.689 0.828 1.00 0.00 C ATOM 167 C ASN A 14 -5.820 6.626 -0.093 1.00 0.00 C ATOM 168 O ASN A 14 -5.544 5.577 -0.656 1.00 0.00 O ATOM 169 CB ASN A 14 -6.635 6.556 2.277 1.00 0.00 C ATOM 170 CG ASN A 14 -7.281 5.374 2.976 1.00 0.00 C ATOM 171 OD1 ASN A 14 -6.624 4.379 3.278 1.00 0.00 O ATOM 172 ND2 ASN A 14 -8.581 5.487 3.235 1.00 0.00 N ATOM 0 H ASN A 14 -7.607 4.711 0.557 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.532 7.656 0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.551 6.453 2.327 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.893 7.471 2.810 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.075 4.728 3.704 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.083 6.333 2.965 1.00 0.00 H new ATOM 179 N ASN A 15 -5.081 7.728 -0.288 1.00 0.00 N ATOM 180 CA ASN A 15 -3.918 7.665 -1.166 1.00 0.00 C ATOM 181 C ASN A 15 -2.618 7.738 -0.296 1.00 0.00 C ATOM 182 O ASN A 15 -2.674 8.259 0.816 1.00 0.00 O ATOM 183 CB ASN A 15 -3.972 8.827 -2.171 1.00 0.00 C ATOM 184 CG ASN A 15 -2.627 9.152 -2.795 1.00 0.00 C ATOM 185 OD1 ASN A 15 -1.848 9.926 -2.245 1.00 0.00 O ATOM 186 ND2 ASN A 15 -2.353 8.571 -3.957 1.00 0.00 N ATOM 0 H ASN A 15 -5.262 8.638 0.135 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.915 6.729 -1.724 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.680 8.580 -2.962 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.354 9.715 -1.667 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.468 8.762 -4.426 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.028 7.934 -4.380 1.00 0.00 H new ATOM 193 N SER A 16 -1.458 7.183 -0.759 1.00 0.00 N ATOM 194 CA SER A 16 -0.243 7.179 0.037 1.00 0.00 C ATOM 195 C SER A 16 0.459 8.562 0.046 1.00 0.00 C ATOM 196 O SER A 16 1.228 8.843 0.965 1.00 0.00 O ATOM 197 CB SER A 16 0.712 6.044 -0.462 1.00 0.00 C ATOM 198 OG SER A 16 1.967 6.115 0.187 1.00 0.00 O ATOM 0 H SER A 16 -1.363 6.742 -1.674 1.00 0.00 H new ATOM 0 HA SER A 16 -0.515 6.975 1.073 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.256 5.072 -0.274 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.851 6.128 -1.540 1.00 0.00 H new ATOM 0 HG SER A 16 2.435 5.259 0.089 1.00 0.00 H new ATOM 204 N HIS A 17 0.211 9.427 -0.967 1.00 0.00 N ATOM 205 CA HIS A 17 0.849 10.751 -1.032 1.00 0.00 C ATOM 206 C HIS A 17 -0.174 11.873 -1.333 1.00 0.00 C ATOM 207 O HIS A 17 -0.130 12.468 -2.410 1.00 0.00 O ATOM 208 CB HIS A 17 1.958 10.751 -2.115 1.00 0.00 C ATOM 209 CG HIS A 17 2.287 12.100 -2.684 1.00 0.00 C ATOM 210 ND1 HIS A 17 2.449 13.301 -2.082 1.00 0.00 N flip ATOM 211 CD2 HIS A 17 2.490 12.319 -4.031 1.00 0.00 C flip ATOM 212 CE1 HIS A 17 2.746 14.213 -3.065 1.00 0.00 C flip ATOM 213 NE2 HIS A 17 2.766 13.595 -4.231 1.00 0.00 N flip ATOM 0 H HIS A 17 -0.422 9.228 -1.741 1.00 0.00 H new ATOM 0 HA HIS A 17 1.286 10.953 -0.054 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.864 10.323 -1.686 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.650 10.095 -2.929 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.432 11.565 -4.802 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.933 15.265 -2.909 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.961 14.029 -5.133 1.00 0.00 H new ATOM 222 N ARG A 18 -1.096 12.186 -0.406 1.00 0.00 N ATOM 223 CA ARG A 18 -2.054 13.255 -0.671 1.00 0.00 C ATOM 224 C ARG A 18 -2.557 13.931 0.628 1.00 0.00 C ATOM 225 O ARG A 18 -2.150 15.054 0.921 1.00 0.00 O ATOM 226 CB ARG A 18 -3.194 12.740 -1.585 1.00 0.00 C ATOM 227 CG ARG A 18 -4.544 13.428 -1.398 1.00 0.00 C ATOM 228 CD ARG A 18 -5.591 12.472 -0.845 1.00 0.00 C ATOM 229 NE ARG A 18 -6.069 11.537 -1.861 1.00 0.00 N ATOM 230 CZ ARG A 18 -7.164 10.791 -1.727 1.00 0.00 C ATOM 231 NH1 ARG A 18 -7.899 10.871 -0.625 1.00 0.00 N ATOM 232 NH2 ARG A 18 -7.523 9.962 -2.696 1.00 0.00 N ATOM 0 H ARG A 18 -1.192 11.728 0.500 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.543 14.049 -1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.886 12.858 -2.624 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.322 11.672 -1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.430 14.275 -0.721 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.884 13.827 -2.353 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.168 11.914 -0.010 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.433 13.043 -0.453 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.532 11.451 -2.724 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.626 11.506 0.125 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.737 10.297 -0.528 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.961 9.895 -3.544 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.362 9.390 -2.594 1.00 0.00 H new ATOM 246 N ASP A 19 -3.457 13.290 1.385 1.00 0.00 N ATOM 247 CA ASP A 19 -3.998 13.911 2.609 1.00 0.00 C ATOM 248 C ASP A 19 -3.197 13.654 3.890 1.00 0.00 C ATOM 249 O ASP A 19 -3.216 14.487 4.794 1.00 0.00 O ATOM 250 CB ASP A 19 -5.437 13.459 2.819 1.00 0.00 C ATOM 251 CG ASP A 19 -6.445 14.469 2.306 1.00 0.00 C ATOM 252 OD1 ASP A 19 -6.162 15.683 2.389 1.00 0.00 O ATOM 253 OD2 ASP A 19 -7.516 14.047 1.824 1.00 0.00 O ATOM 0 H ASP A 19 -3.822 12.360 1.181 1.00 0.00 H new ATOM 0 HA ASP A 19 -3.931 14.985 2.434 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -5.592 12.506 2.313 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.609 13.287 3.882 1.00 0.00 H new ATOM 258 N LYS A 20 -2.549 12.505 4.007 1.00 0.00 N ATOM 259 CA LYS A 20 -1.821 12.161 5.216 1.00 0.00 C ATOM 260 C LYS A 20 -2.758 12.193 6.433 1.00 0.00 C ATOM 261 O LYS A 20 -2.306 12.124 7.576 1.00 0.00 O ATOM 262 CB LYS A 20 -0.622 13.107 5.412 1.00 0.00 C ATOM 263 CG LYS A 20 -0.867 14.275 6.362 1.00 0.00 C ATOM 264 CD LYS A 20 -0.261 14.018 7.733 1.00 0.00 C ATOM 265 CE LYS A 20 0.472 15.243 8.258 1.00 0.00 C ATOM 266 NZ LYS A 20 0.686 15.176 9.730 1.00 0.00 N ATOM 0 H LYS A 20 -2.513 11.794 3.276 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.434 11.147 5.115 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.222 12.526 5.785 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.330 13.505 4.440 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.440 15.184 5.939 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.939 14.444 6.463 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.048 13.736 8.433 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.430 13.177 7.675 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.435 15.333 7.755 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.099 16.139 8.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.188 16.030 10.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.234 15.116 10.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.253 14.335 9.960 1.00 0.00 H new ATOM 280 N ALA A 21 -4.072 12.272 6.174 1.00 0.00 N ATOM 281 CA ALA A 21 -5.066 12.281 7.248 1.00 0.00 C ATOM 282 C ALA A 21 -6.007 11.069 7.162 1.00 0.00 C ATOM 283 O ALA A 21 -7.143 11.123 7.635 1.00 0.00 O ATOM 284 CB ALA A 21 -5.868 13.574 7.208 1.00 0.00 C ATOM 0 H ALA A 21 -4.465 12.330 5.235 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.532 12.217 8.196 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.605 13.570 8.011 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.196 14.423 7.336 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.378 13.656 6.248 1.00 0.00 H new ATOM 290 N LEU A 22 -5.535 9.983 6.543 1.00 0.00 N ATOM 291 CA LEU A 22 -6.328 8.762 6.378 1.00 0.00 C ATOM 292 C LEU A 22 -5.690 7.609 7.195 1.00 0.00 C ATOM 293 O LEU A 22 -4.786 7.864 7.990 1.00 0.00 O ATOM 294 CB LEU A 22 -6.416 8.445 4.870 1.00 0.00 C ATOM 295 CG LEU A 22 -6.222 9.648 3.935 1.00 0.00 C ATOM 296 CD1 LEU A 22 -5.377 9.256 2.728 1.00 0.00 C ATOM 297 CD2 LEU A 22 -7.579 10.203 3.504 1.00 0.00 C ATOM 0 H LEU A 22 -4.598 9.925 6.144 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.341 8.893 6.760 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.664 7.693 4.629 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.390 8.000 4.665 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.689 10.432 4.473 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.250 10.121 2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.400 8.909 3.065 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.876 8.458 2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.430 11.056 2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.139 9.429 2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.138 10.521 4.384 1.00 0.00 H new ATOM 309 N HIS A 23 -6.147 6.349 7.032 1.00 0.00 N ATOM 310 CA HIS A 23 -5.586 5.237 7.795 1.00 0.00 C ATOM 311 C HIS A 23 -4.544 4.489 6.934 1.00 0.00 C ATOM 312 O HIS A 23 -4.829 4.198 5.772 1.00 0.00 O ATOM 313 CB HIS A 23 -6.712 4.263 8.164 1.00 0.00 C ATOM 314 CG HIS A 23 -6.857 4.042 9.637 1.00 0.00 C ATOM 315 ND1 HIS A 23 -7.719 4.773 10.428 1.00 0.00 N ATOM 316 CD2 HIS A 23 -6.243 3.164 10.467 1.00 0.00 C ATOM 317 CE1 HIS A 23 -7.628 4.356 11.677 1.00 0.00 C ATOM 318 NE2 HIS A 23 -6.739 3.381 11.728 1.00 0.00 N ATOM 0 H HIS A 23 -6.892 6.089 6.386 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.109 5.622 8.697 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.654 4.643 7.768 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.526 3.305 7.678 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.501 2.430 10.188 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -8.186 4.746 12.515 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -6.465 2.872 12.568 1.00 0.00 H new ATOM 327 N PHE A 24 -3.331 4.190 7.459 1.00 0.00 N ATOM 328 CA PHE A 24 -2.335 3.508 6.640 1.00 0.00 C ATOM 329 C PHE A 24 -1.725 2.254 7.322 1.00 0.00 C ATOM 330 O PHE A 24 -1.427 2.290 8.516 1.00 0.00 O ATOM 331 CB PHE A 24 -1.208 4.480 6.285 1.00 0.00 C ATOM 332 CG PHE A 24 -1.673 5.731 5.589 1.00 0.00 C ATOM 333 CD1 PHE A 24 -2.448 6.665 6.258 1.00 0.00 C ATOM 334 CD2 PHE A 24 -1.329 5.978 4.267 1.00 0.00 C ATOM 335 CE1 PHE A 24 -2.870 7.818 5.621 1.00 0.00 C ATOM 336 CE2 PHE A 24 -1.749 7.126 3.629 1.00 0.00 C ATOM 337 CZ PHE A 24 -2.520 8.047 4.303 1.00 0.00 C ATOM 0 H PHE A 24 -3.038 4.406 8.412 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.855 3.165 5.746 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.682 4.759 7.198 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.488 3.968 5.646 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.725 6.491 7.287 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.724 5.261 3.731 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.473 8.539 6.153 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.473 7.303 2.600 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.850 8.946 3.803 1.00 0.00 H new ATOM 347 N TYR A 25 -1.479 1.163 6.553 1.00 0.00 N ATOM 348 CA TYR A 25 -0.844 -0.042 7.092 1.00 0.00 C ATOM 349 C TYR A 25 0.683 0.094 6.919 1.00 0.00 C ATOM 350 O TYR A 25 1.122 0.851 6.057 1.00 0.00 O ATOM 351 CB TYR A 25 -1.327 -1.310 6.374 1.00 0.00 C ATOM 352 CG TYR A 25 -2.707 -1.777 6.783 1.00 0.00 C ATOM 353 CD1 TYR A 25 -3.821 -0.966 6.608 1.00 0.00 C ATOM 354 CD2 TYR A 25 -2.893 -3.041 7.335 1.00 0.00 C ATOM 355 CE1 TYR A 25 -5.083 -1.398 6.971 1.00 0.00 C ATOM 356 CE2 TYR A 25 -4.151 -3.483 7.701 1.00 0.00 C ATOM 357 CZ TYR A 25 -5.243 -2.658 7.517 1.00 0.00 C ATOM 358 OH TYR A 25 -6.497 -3.092 7.878 1.00 0.00 O ATOM 0 H TYR A 25 -1.714 1.104 5.562 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.112 -0.136 8.144 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.323 -1.127 5.299 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.615 -2.113 6.564 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.699 0.019 6.181 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.040 -3.688 7.480 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.939 -0.755 6.829 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.279 -4.467 8.128 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.436 -3.999 8.244 1.00 0.00 H new ATOM 368 N THR A 26 1.502 -0.605 7.720 1.00 0.00 N ATOM 369 CA THR A 26 2.958 -0.481 7.593 1.00 0.00 C ATOM 370 C THR A 26 3.565 -1.715 6.908 1.00 0.00 C ATOM 371 O THR A 26 2.848 -2.661 6.578 1.00 0.00 O ATOM 372 CB THR A 26 3.616 -0.230 8.959 1.00 0.00 C ATOM 373 OG1 THR A 26 4.301 -1.385 9.414 1.00 0.00 O ATOM 374 CG2 THR A 26 2.635 0.173 10.042 1.00 0.00 C ATOM 0 H THR A 26 1.188 -1.248 8.447 1.00 0.00 H new ATOM 0 HA THR A 26 3.160 0.384 6.961 1.00 0.00 H new ATOM 0 HB THR A 26 4.304 0.598 8.789 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.713 -1.200 10.284 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.171 0.333 10.977 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.130 1.094 9.751 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.897 -0.618 10.178 1.00 0.00 H new ATOM 382 N PHE A 27 4.870 -1.659 6.607 1.00 0.00 N ATOM 383 CA PHE A 27 5.529 -2.725 5.859 1.00 0.00 C ATOM 384 C PHE A 27 6.196 -3.850 6.688 1.00 0.00 C ATOM 385 O PHE A 27 6.975 -3.563 7.598 1.00 0.00 O ATOM 386 CB PHE A 27 6.593 -2.090 4.982 1.00 0.00 C ATOM 387 CG PHE A 27 6.337 -2.179 3.510 1.00 0.00 C ATOM 388 CD1 PHE A 27 5.048 -2.227 3.001 1.00 0.00 C ATOM 389 CD2 PHE A 27 7.399 -2.218 2.631 1.00 0.00 C ATOM 390 CE1 PHE A 27 4.835 -2.317 1.642 1.00 0.00 C ATOM 391 CE2 PHE A 27 7.192 -2.307 1.277 1.00 0.00 C ATOM 392 CZ PHE A 27 5.904 -2.359 0.778 1.00 0.00 C ATOM 0 H PHE A 27 5.483 -0.888 6.871 1.00 0.00 H new ATOM 0 HA PHE A 27 4.730 -3.221 5.307 1.00 0.00 H new ATOM 0 HB2 PHE A 27 6.688 -1.039 5.256 1.00 0.00 H new ATOM 0 HB3 PHE A 27 7.551 -2.564 5.198 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.204 -2.194 3.675 1.00 0.00 H new ATOM 0 HD2 PHE A 27 8.408 -2.178 3.014 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.827 -2.355 1.255 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.035 -2.336 0.602 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.738 -2.432 -0.287 1.00 0.00 H new ATOM 402 N PRO A 28 5.922 -5.160 6.371 1.00 0.00 N ATOM 403 CA PRO A 28 6.532 -6.307 7.084 1.00 0.00 C ATOM 404 C PRO A 28 8.039 -6.103 7.328 1.00 0.00 C ATOM 405 O PRO A 28 8.618 -5.129 6.847 1.00 0.00 O ATOM 406 CB PRO A 28 6.326 -7.445 6.063 1.00 0.00 C ATOM 407 CG PRO A 28 5.005 -7.132 5.475 1.00 0.00 C ATOM 408 CD PRO A 28 4.962 -5.638 5.338 1.00 0.00 C ATOM 0 HA PRO A 28 6.098 -6.476 8.070 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.111 -7.456 5.307 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.332 -8.424 6.543 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.883 -7.617 4.507 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.198 -7.489 6.114 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.258 -5.319 4.339 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.959 -5.249 5.513 1.00 0.00 H new ATOM 416 N LYS A 29 8.678 -7.013 8.077 1.00 0.00 N ATOM 417 CA LYS A 29 10.109 -6.889 8.368 1.00 0.00 C ATOM 418 C LYS A 29 10.953 -7.608 7.321 1.00 0.00 C ATOM 419 O LYS A 29 12.151 -7.352 7.191 1.00 0.00 O ATOM 420 CB LYS A 29 10.440 -7.435 9.768 1.00 0.00 C ATOM 421 CG LYS A 29 9.231 -7.900 10.563 1.00 0.00 C ATOM 422 CD LYS A 29 9.547 -8.016 12.047 1.00 0.00 C ATOM 423 CE LYS A 29 10.697 -8.980 12.301 1.00 0.00 C ATOM 424 NZ LYS A 29 11.883 -8.290 12.881 1.00 0.00 N ATOM 0 H LYS A 29 8.231 -7.833 8.487 1.00 0.00 H new ATOM 0 HA LYS A 29 10.351 -5.827 8.339 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.134 -8.269 9.665 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.956 -6.660 10.334 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.409 -7.199 10.419 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.896 -8.866 10.185 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.801 -7.033 12.443 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.661 -8.356 12.583 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.368 -9.767 12.979 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.979 -9.463 11.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.644 -8.981 13.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.214 -7.556 12.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.621 -7.851 13.787 1.00 0.00 H new ATOM 438 N ASP A 30 10.322 -8.502 6.571 1.00 0.00 N ATOM 439 CA ASP A 30 11.013 -9.255 5.527 1.00 0.00 C ATOM 440 C ASP A 30 11.094 -8.408 4.253 1.00 0.00 C ATOM 441 O ASP A 30 10.065 -8.075 3.665 1.00 0.00 O ATOM 442 CB ASP A 30 10.270 -10.577 5.238 1.00 0.00 C ATOM 443 CG ASP A 30 9.079 -10.813 6.151 1.00 0.00 C ATOM 444 OD1 ASP A 30 9.281 -11.348 7.263 1.00 0.00 O ATOM 445 OD2 ASP A 30 7.947 -10.466 5.756 1.00 0.00 O ATOM 0 H ASP A 30 9.331 -8.725 6.665 1.00 0.00 H new ATOM 0 HA ASP A 30 12.021 -9.492 5.867 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.930 -10.575 4.203 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.968 -11.408 5.342 1.00 0.00 H new ATOM 450 N ALA A 31 12.312 -8.032 3.840 1.00 0.00 N ATOM 451 CA ALA A 31 12.492 -7.200 2.660 1.00 0.00 C ATOM 452 C ALA A 31 11.591 -7.628 1.462 1.00 0.00 C ATOM 453 O ALA A 31 10.684 -6.896 1.092 1.00 0.00 O ATOM 454 CB ALA A 31 13.983 -7.129 2.300 1.00 0.00 C ATOM 0 H ALA A 31 13.179 -8.294 4.309 1.00 0.00 H new ATOM 0 HA ALA A 31 12.153 -6.193 2.902 1.00 0.00 H new ATOM 0 HB1 ALA A 31 14.115 -6.505 1.416 1.00 0.00 H new ATOM 0 HB2 ALA A 31 14.538 -6.699 3.133 1.00 0.00 H new ATOM 0 HB3 ALA A 31 14.356 -8.132 2.095 1.00 0.00 H new ATOM 460 N GLU A 32 11.803 -8.797 0.850 1.00 0.00 N ATOM 461 CA GLU A 32 10.969 -9.202 -0.303 1.00 0.00 C ATOM 462 C GLU A 32 9.493 -9.075 -0.051 1.00 0.00 C ATOM 463 O GLU A 32 8.864 -8.264 -0.731 1.00 0.00 O ATOM 464 CB GLU A 32 11.337 -10.613 -0.792 1.00 0.00 C ATOM 465 CG GLU A 32 10.347 -11.222 -1.778 1.00 0.00 C ATOM 466 CD GLU A 32 9.133 -11.823 -1.096 1.00 0.00 C ATOM 467 OE1 GLU A 32 9.282 -12.348 0.028 1.00 0.00 O ATOM 468 OE2 GLU A 32 8.032 -11.767 -1.684 1.00 0.00 O ATOM 0 H GLU A 32 12.522 -9.468 1.118 1.00 0.00 H new ATOM 0 HA GLU A 32 11.196 -8.494 -1.100 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.320 -10.576 -1.261 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.421 -11.272 0.072 1.00 0.00 H new ATOM 0 HG2 GLU A 32 10.021 -10.454 -2.480 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.850 -11.994 -2.361 1.00 0.00 H new ATOM 475 N LEU A 33 8.901 -9.814 0.887 1.00 0.00 N ATOM 476 CA LEU A 33 7.484 -9.644 1.090 1.00 0.00 C ATOM 477 C LEU A 33 7.130 -8.167 0.915 1.00 0.00 C ATOM 478 O LEU A 33 6.138 -7.802 0.285 1.00 0.00 O ATOM 479 CB LEU A 33 7.081 -10.118 2.496 1.00 0.00 C ATOM 480 CG LEU A 33 5.609 -10.478 2.680 1.00 0.00 C ATOM 481 CD1 LEU A 33 4.828 -10.340 1.385 1.00 0.00 C ATOM 482 CD2 LEU A 33 5.472 -11.888 3.201 1.00 0.00 C ATOM 0 H LEU A 33 9.361 -10.500 1.485 1.00 0.00 H new ATOM 0 HA LEU A 33 6.941 -10.243 0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.683 -10.990 2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 33 7.336 -9.335 3.210 1.00 0.00 H new ATOM 0 HG LEU A 33 5.195 -9.777 3.405 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.785 -10.605 1.559 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.886 -9.310 1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 33 5.251 -11.005 0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 33 4.416 -12.129 3.327 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.921 -12.583 2.492 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.980 -11.972 4.162 1.00 0.00 H new ATOM 494 N ARG A 34 8.020 -7.334 1.421 1.00 0.00 N ATOM 495 CA ARG A 34 7.866 -5.882 1.344 1.00 0.00 C ATOM 496 C ARG A 34 7.751 -5.426 -0.079 1.00 0.00 C ATOM 497 O ARG A 34 6.733 -4.840 -0.469 1.00 0.00 O ATOM 498 CB ARG A 34 8.998 -5.137 2.115 1.00 0.00 C ATOM 499 CG ARG A 34 10.192 -4.643 1.288 1.00 0.00 C ATOM 500 CD ARG A 34 10.252 -3.130 1.198 1.00 0.00 C ATOM 501 NE ARG A 34 11.627 -2.636 1.234 1.00 0.00 N ATOM 502 CZ ARG A 34 12.453 -2.669 0.193 1.00 0.00 C ATOM 503 NH1 ARG A 34 12.049 -3.170 -0.969 1.00 0.00 N ATOM 504 NH2 ARG A 34 13.688 -2.199 0.309 1.00 0.00 N ATOM 0 H ARG A 34 8.870 -7.637 1.897 1.00 0.00 H new ATOM 0 HA ARG A 34 6.932 -5.621 1.842 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.556 -4.278 2.620 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.375 -5.803 2.891 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.116 -5.014 1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.131 -5.061 0.283 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.772 -2.802 0.276 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.688 -2.695 2.023 1.00 0.00 H new ATOM 0 HE ARG A 34 11.973 -2.243 2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 34 11.100 -3.532 -1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.687 -3.193 -1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.005 -1.812 1.198 1.00 0.00 H new ATOM 0 HH22 ARG A 34 14.321 -2.225 -0.491 1.00 0.00 H new ATOM 518 N ARG A 35 8.757 -5.730 -0.870 1.00 0.00 N ATOM 519 CA ARG A 35 8.720 -5.342 -2.247 1.00 0.00 C ATOM 520 C ARG A 35 7.457 -5.875 -2.870 1.00 0.00 C ATOM 521 O ARG A 35 6.833 -5.197 -3.683 1.00 0.00 O ATOM 522 CB ARG A 35 9.992 -5.762 -3.019 1.00 0.00 C ATOM 523 CG ARG A 35 10.131 -7.243 -3.359 1.00 0.00 C ATOM 524 CD ARG A 35 9.150 -7.683 -4.438 1.00 0.00 C ATOM 525 NE ARG A 35 9.834 -8.289 -5.577 1.00 0.00 N ATOM 526 CZ ARG A 35 9.263 -8.494 -6.762 1.00 0.00 C ATOM 527 NH1 ARG A 35 7.996 -8.156 -6.963 1.00 0.00 N ATOM 528 NH2 ARG A 35 9.962 -9.041 -7.749 1.00 0.00 N ATOM 0 H ARG A 35 9.594 -6.237 -0.582 1.00 0.00 H new ATOM 0 HA ARG A 35 8.708 -4.254 -2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 35 10.028 -5.195 -3.949 1.00 0.00 H new ATOM 0 HB3 ARG A 35 10.860 -5.465 -2.431 1.00 0.00 H new ATOM 0 HG2 ARG A 35 11.149 -7.443 -3.693 1.00 0.00 H new ATOM 0 HG3 ARG A 35 9.969 -7.837 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.442 -8.397 -4.017 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.572 -6.823 -4.776 1.00 0.00 H new ATOM 0 HE ARG A 35 10.807 -8.572 -5.458 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.454 -7.737 -6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.564 -8.315 -7.873 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.936 -9.304 -7.599 1.00 0.00 H new ATOM 0 HH22 ARG A 35 9.525 -9.198 -8.657 1.00 0.00 H new ATOM 542 N LEU A 36 7.006 -7.048 -2.427 1.00 0.00 N ATOM 543 CA LEU A 36 5.762 -7.566 -2.987 1.00 0.00 C ATOM 544 C LEU A 36 4.641 -6.579 -2.762 1.00 0.00 C ATOM 545 O LEU A 36 3.953 -6.193 -3.712 1.00 0.00 O ATOM 546 CB LEU A 36 5.450 -8.967 -2.455 1.00 0.00 C ATOM 547 CG LEU A 36 4.859 -9.930 -3.486 1.00 0.00 C ATOM 548 CD1 LEU A 36 5.831 -10.136 -4.637 1.00 0.00 C ATOM 549 CD2 LEU A 36 4.515 -11.260 -2.834 1.00 0.00 C ATOM 0 H LEU A 36 7.455 -7.630 -1.720 1.00 0.00 H new ATOM 0 HA LEU A 36 5.877 -7.680 -4.065 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.367 -9.401 -2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.753 -8.877 -1.622 1.00 0.00 H new ATOM 0 HG LEU A 36 3.942 -9.494 -3.883 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.396 -10.824 -5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.032 -9.179 -5.119 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.763 -10.553 -4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.096 -11.934 -3.581 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.417 -11.703 -2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.785 -11.098 -2.041 1.00 0.00 H new ATOM 561 N TRP A 37 4.495 -6.088 -1.545 1.00 0.00 N ATOM 562 CA TRP A 37 3.468 -5.102 -1.309 1.00 0.00 C ATOM 563 C TRP A 37 3.717 -3.891 -2.177 1.00 0.00 C ATOM 564 O TRP A 37 2.758 -3.344 -2.747 1.00 0.00 O ATOM 565 CB TRP A 37 3.419 -4.689 0.147 1.00 0.00 C ATOM 566 CG TRP A 37 2.718 -5.692 0.994 1.00 0.00 C ATOM 567 CD1 TRP A 37 2.663 -7.028 0.765 1.00 0.00 C ATOM 568 CD2 TRP A 37 1.969 -5.449 2.183 1.00 0.00 C ATOM 569 NE1 TRP A 37 1.968 -7.652 1.783 1.00 0.00 N ATOM 570 CE2 TRP A 37 1.523 -6.696 2.659 1.00 0.00 C ATOM 571 CE3 TRP A 37 1.644 -4.303 2.901 1.00 0.00 C ATOM 572 CZ2 TRP A 37 0.771 -6.813 3.829 1.00 0.00 C ATOM 573 CZ3 TRP A 37 0.908 -4.426 4.046 1.00 0.00 C ATOM 574 CH2 TRP A 37 0.484 -5.660 4.503 1.00 0.00 C ATOM 0 H TRP A 37 5.055 -6.347 -0.733 1.00 0.00 H new ATOM 0 HA TRP A 37 2.506 -5.548 -1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 37 4.435 -4.550 0.517 1.00 0.00 H new ATOM 0 HB3 TRP A 37 2.914 -3.727 0.233 1.00 0.00 H new ATOM 0 HD1 TRP A 37 3.098 -7.529 -0.087 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.812 -8.656 1.869 1.00 0.00 H new ATOM 0 HE3 TRP A 37 1.968 -3.331 2.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 0.431 -7.774 4.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.652 -3.539 4.607 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -0.089 -5.714 5.417 1.00 0.00 H new ATOM 585 N LEU A 38 5.013 -3.494 -2.342 1.00 0.00 N ATOM 586 CA LEU A 38 5.324 -2.357 -3.182 1.00 0.00 C ATOM 587 C LEU A 38 4.338 -2.393 -4.349 1.00 0.00 C ATOM 588 O LEU A 38 3.574 -1.443 -4.570 1.00 0.00 O ATOM 589 CB LEU A 38 6.784 -2.407 -3.685 1.00 0.00 C ATOM 590 CG LEU A 38 7.840 -2.087 -2.630 1.00 0.00 C ATOM 591 CD1 LEU A 38 9.210 -1.938 -3.273 1.00 0.00 C ATOM 592 CD2 LEU A 38 7.476 -0.828 -1.855 1.00 0.00 C ATOM 0 H LEU A 38 5.818 -3.945 -1.908 1.00 0.00 H new ATOM 0 HA LEU A 38 5.230 -1.428 -2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.981 -3.402 -4.085 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.892 -1.704 -4.511 1.00 0.00 H new ATOM 0 HG LEU A 38 7.875 -2.919 -1.927 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.949 -1.710 -2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 38 9.481 -2.868 -3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 38 9.183 -1.129 -4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.245 -0.624 -1.110 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.404 0.015 -2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.518 -0.972 -1.356 1.00 0.00 H new ATOM 604 N LYS A 39 4.275 -3.555 -5.031 1.00 0.00 N ATOM 605 CA LYS A 39 3.374 -3.742 -6.129 1.00 0.00 C ATOM 606 C LYS A 39 1.957 -3.217 -5.849 1.00 0.00 C ATOM 607 O LYS A 39 1.507 -2.252 -6.479 1.00 0.00 O ATOM 608 CB LYS A 39 3.393 -5.247 -6.484 1.00 0.00 C ATOM 609 CG LYS A 39 4.371 -5.629 -7.587 1.00 0.00 C ATOM 610 CD LYS A 39 5.699 -4.887 -7.476 1.00 0.00 C ATOM 611 CE LYS A 39 6.302 -4.618 -8.846 1.00 0.00 C ATOM 612 NZ LYS A 39 7.728 -4.201 -8.753 1.00 0.00 N ATOM 0 H LYS A 39 4.852 -4.369 -4.819 1.00 0.00 H new ATOM 0 HA LYS A 39 3.707 -3.149 -6.981 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.639 -5.815 -5.587 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.390 -5.548 -6.787 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.555 -6.703 -7.549 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.920 -5.417 -8.557 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.547 -3.943 -6.952 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.397 -5.474 -6.879 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.226 -5.516 -9.459 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.728 -3.839 -9.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.948 -3.542 -9.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.893 -3.731 -7.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.340 -5.038 -8.827 1.00 0.00 H new ATOM 626 N ASN A 40 1.268 -3.834 -4.902 1.00 0.00 N ATOM 627 CA ASN A 40 -0.106 -3.461 -4.574 1.00 0.00 C ATOM 628 C ASN A 40 -0.244 -2.002 -4.186 1.00 0.00 C ATOM 629 O ASN A 40 -1.245 -1.356 -4.495 1.00 0.00 O ATOM 630 CB ASN A 40 -0.681 -4.344 -3.442 1.00 0.00 C ATOM 631 CG ASN A 40 0.237 -5.471 -2.981 1.00 0.00 C ATOM 632 OD1 ASN A 40 1.362 -5.618 -3.455 1.00 0.00 O ATOM 633 ND2 ASN A 40 -0.248 -6.285 -2.050 1.00 0.00 N ATOM 0 H ASN A 40 1.638 -4.601 -4.341 1.00 0.00 H new ATOM 0 HA ASN A 40 -0.678 -3.624 -5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -0.911 -3.709 -2.586 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -1.622 -4.777 -3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.317 -7.061 -1.706 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -1.186 -6.134 -1.679 1.00 0.00 H new ATOM 640 N VAL A 41 0.736 -1.507 -3.474 1.00 0.00 N ATOM 641 CA VAL A 41 0.703 -0.138 -2.994 1.00 0.00 C ATOM 642 C VAL A 41 1.094 0.918 -4.000 1.00 0.00 C ATOM 643 O VAL A 41 0.756 2.071 -3.793 1.00 0.00 O ATOM 644 CB VAL A 41 1.494 0.094 -1.689 1.00 0.00 C ATOM 645 CG1 VAL A 41 2.798 0.844 -1.931 1.00 0.00 C ATOM 646 CG2 VAL A 41 0.632 0.883 -0.726 1.00 0.00 C ATOM 0 H VAL A 41 1.572 -2.029 -3.210 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.361 -0.012 -2.791 1.00 0.00 H new ATOM 0 HB VAL A 41 1.749 -0.881 -1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.319 0.983 -0.984 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.428 0.269 -2.610 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.582 1.817 -2.373 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.182 1.052 0.200 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.371 1.842 -1.173 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.278 0.323 -0.510 1.00 0.00 H new ATOM 656 N SER A 42 1.853 0.581 -5.040 1.00 0.00 N ATOM 657 CA SER A 42 2.307 1.619 -5.975 1.00 0.00 C ATOM 658 C SER A 42 3.676 1.217 -6.591 1.00 0.00 C ATOM 659 O SER A 42 3.680 0.449 -7.549 1.00 0.00 O ATOM 660 CB SER A 42 2.348 3.030 -5.273 1.00 0.00 C ATOM 661 OG SER A 42 3.451 3.791 -5.722 1.00 0.00 O ATOM 0 H SER A 42 2.161 -0.367 -5.257 1.00 0.00 H new ATOM 0 HA SER A 42 1.593 1.703 -6.794 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.423 3.569 -5.479 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.408 2.900 -4.192 1.00 0.00 H new ATOM 0 HG SER A 42 4.073 3.936 -4.979 1.00 0.00 H new ATOM 667 N ARG A 43 4.845 1.690 -6.066 1.00 0.00 N ATOM 668 CA ARG A 43 6.141 1.289 -6.631 1.00 0.00 C ATOM 669 C ARG A 43 6.445 1.978 -7.966 1.00 0.00 C ATOM 670 O ARG A 43 7.608 2.095 -8.341 1.00 0.00 O ATOM 671 CB ARG A 43 6.214 -0.244 -6.775 1.00 0.00 C ATOM 672 CG ARG A 43 6.650 -0.748 -8.150 1.00 0.00 C ATOM 673 CD ARG A 43 5.501 -0.751 -9.146 1.00 0.00 C ATOM 674 NE ARG A 43 5.927 -1.195 -10.472 1.00 0.00 N ATOM 675 CZ ARG A 43 5.255 -0.938 -11.592 1.00 0.00 C ATOM 676 NH1 ARG A 43 4.123 -0.245 -11.552 1.00 0.00 N ATOM 677 NH2 ARG A 43 5.715 -1.375 -12.756 1.00 0.00 N ATOM 0 H ARG A 43 4.903 2.331 -5.275 1.00 0.00 H new ATOM 0 HA ARG A 43 6.909 1.618 -5.931 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.907 -0.631 -6.028 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.233 -0.662 -6.547 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.456 -0.119 -8.528 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.051 -1.757 -8.056 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.708 -1.404 -8.782 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.080 0.252 -9.217 1.00 0.00 H new ATOM 0 HE ARG A 43 6.790 -1.734 -10.543 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.764 0.094 -10.660 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.613 -0.051 -12.414 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.584 -1.908 -12.793 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.200 -1.178 -13.614 1.00 0.00 H new ATOM 784 N THR A 52 9.873 9.450 -7.513 1.00 0.00 N ATOM 785 CA THR A 52 8.659 10.150 -7.112 1.00 0.00 C ATOM 786 C THR A 52 8.284 9.809 -5.674 1.00 0.00 C ATOM 787 O THR A 52 7.810 10.663 -4.927 1.00 0.00 O ATOM 788 CB THR A 52 7.507 9.794 -8.053 1.00 0.00 C ATOM 789 OG1 THR A 52 7.358 8.388 -8.154 1.00 0.00 O ATOM 790 CG2 THR A 52 7.686 10.339 -9.454 1.00 0.00 C ATOM 0 HA THR A 52 8.849 11.222 -7.172 1.00 0.00 H new ATOM 0 HB THR A 52 6.623 10.255 -7.613 1.00 0.00 H new ATOM 0 HG1 THR A 52 6.535 8.113 -7.699 1.00 0.00 H new ATOM 0 HG21 THR A 52 6.834 10.050 -10.069 1.00 0.00 H new ATOM 0 HG22 THR A 52 7.753 11.426 -9.416 1.00 0.00 H new ATOM 0 HG23 THR A 52 8.600 9.934 -9.888 1.00 0.00 H new ATOM 798 N PHE A 53 8.494 8.554 -5.298 1.00 0.00 N ATOM 799 CA PHE A 53 8.171 8.099 -3.950 1.00 0.00 C ATOM 800 C PHE A 53 9.019 6.878 -3.550 1.00 0.00 C ATOM 801 O PHE A 53 8.486 5.857 -3.129 1.00 0.00 O ATOM 802 CB PHE A 53 6.675 7.762 -3.867 1.00 0.00 C ATOM 803 CG PHE A 53 6.208 6.838 -4.958 1.00 0.00 C ATOM 804 CD1 PHE A 53 6.463 5.478 -4.892 1.00 0.00 C ATOM 805 CD2 PHE A 53 5.511 7.331 -6.050 1.00 0.00 C ATOM 806 CE1 PHE A 53 6.035 4.629 -5.887 1.00 0.00 C ATOM 807 CE2 PHE A 53 5.076 6.483 -7.051 1.00 0.00 C ATOM 808 CZ PHE A 53 5.343 5.128 -6.969 1.00 0.00 C ATOM 0 H PHE A 53 8.886 7.834 -5.905 1.00 0.00 H new ATOM 0 HA PHE A 53 8.402 8.902 -3.251 1.00 0.00 H new ATOM 0 HB2 PHE A 53 6.467 7.304 -2.900 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.099 8.686 -3.913 1.00 0.00 H new ATOM 0 HD1 PHE A 53 7.005 5.078 -4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.306 8.389 -6.119 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.242 3.571 -5.820 1.00 0.00 H new ATOM 0 HE2 PHE A 53 4.529 6.877 -7.895 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.010 4.463 -7.752 1.00 0.00 H new ATOM 818 N GLN A 54 10.344 6.997 -3.679 1.00 0.00 N ATOM 819 CA GLN A 54 11.274 5.910 -3.332 1.00 0.00 C ATOM 820 C GLN A 54 10.776 5.084 -2.130 1.00 0.00 C ATOM 821 O GLN A 54 10.535 5.639 -1.060 1.00 0.00 O ATOM 822 CB GLN A 54 12.647 6.514 -3.009 1.00 0.00 C ATOM 823 CG GLN A 54 13.820 5.563 -3.194 1.00 0.00 C ATOM 824 CD GLN A 54 15.100 6.102 -2.587 1.00 0.00 C ATOM 825 OE1 GLN A 54 15.772 5.419 -1.816 1.00 0.00 O ATOM 826 NE2 GLN A 54 15.445 7.336 -2.938 1.00 0.00 N ATOM 0 H GLN A 54 10.802 7.841 -4.024 1.00 0.00 H new ATOM 0 HA GLN A 54 11.342 5.236 -4.186 1.00 0.00 H new ATOM 0 HB2 GLN A 54 12.802 7.388 -3.642 1.00 0.00 H new ATOM 0 HB3 GLN A 54 12.641 6.865 -1.977 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.581 4.602 -2.738 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.973 5.382 -4.258 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.857 7.867 -3.581 1.00 0.00 H new ATOM 0 HE22 GLN A 54 16.298 7.753 -2.565 1.00 0.00 H new ATOM 835 N PRO A 55 10.616 3.745 -2.281 1.00 0.00 N ATOM 836 CA PRO A 55 10.149 2.887 -1.184 1.00 0.00 C ATOM 837 C PRO A 55 11.154 2.801 -0.043 1.00 0.00 C ATOM 838 O PRO A 55 10.804 2.411 1.071 1.00 0.00 O ATOM 839 CB PRO A 55 9.934 1.510 -1.825 1.00 0.00 C ATOM 840 CG PRO A 55 10.069 1.715 -3.300 1.00 0.00 C ATOM 841 CD PRO A 55 10.874 2.970 -3.503 1.00 0.00 C ATOM 0 HA PRO A 55 9.241 3.288 -0.734 1.00 0.00 H new ATOM 0 HB2 PRO A 55 10.669 0.792 -1.462 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.950 1.113 -1.575 1.00 0.00 H new ATOM 0 HG2 PRO A 55 10.564 0.861 -3.763 1.00 0.00 H new ATOM 0 HG3 PRO A 55 9.088 1.807 -3.767 1.00 0.00 H new ATOM 0 HD2 PRO A 55 11.935 2.751 -3.623 1.00 0.00 H new ATOM 0 HD3 PRO A 55 10.557 3.510 -4.395 1.00 0.00 H new ATOM 849 N THR A 56 12.397 3.188 -0.311 1.00 0.00 N ATOM 850 CA THR A 56 13.431 3.171 0.717 1.00 0.00 C ATOM 851 C THR A 56 12.927 3.906 1.971 1.00 0.00 C ATOM 852 O THR A 56 13.117 3.422 3.086 1.00 0.00 O ATOM 853 CB THR A 56 14.704 3.840 0.198 1.00 0.00 C ATOM 854 OG1 THR A 56 15.205 3.155 -0.937 1.00 0.00 O ATOM 855 CG2 THR A 56 15.814 3.896 1.225 1.00 0.00 C ATOM 0 H THR A 56 12.711 3.515 -1.225 1.00 0.00 H new ATOM 0 HA THR A 56 13.659 2.136 0.973 1.00 0.00 H new ATOM 0 HB THR A 56 14.411 4.859 -0.053 1.00 0.00 H new ATOM 0 HG1 THR A 56 15.540 3.805 -1.590 1.00 0.00 H new ATOM 0 HG21 THR A 56 16.687 4.383 0.791 1.00 0.00 H new ATOM 0 HG22 THR A 56 15.478 4.462 2.094 1.00 0.00 H new ATOM 0 HG23 THR A 56 16.078 2.884 1.531 1.00 0.00 H new ATOM 863 N THR A 57 12.272 5.078 1.790 1.00 0.00 N ATOM 864 CA THR A 57 11.756 5.832 2.923 1.00 0.00 C ATOM 865 C THR A 57 10.782 4.990 3.744 1.00 0.00 C ATOM 866 O THR A 57 10.611 5.219 4.941 1.00 0.00 O ATOM 867 CB THR A 57 11.059 7.107 2.441 1.00 0.00 C ATOM 868 OG1 THR A 57 10.347 7.720 3.503 1.00 0.00 O ATOM 869 CG2 THR A 57 10.079 6.865 1.310 1.00 0.00 C ATOM 0 H THR A 57 12.098 5.504 0.880 1.00 0.00 H new ATOM 0 HA THR A 57 12.600 6.102 3.558 1.00 0.00 H new ATOM 0 HB THR A 57 11.858 7.752 2.075 1.00 0.00 H new ATOM 0 HG1 THR A 57 9.909 8.534 3.177 1.00 0.00 H new ATOM 0 HG21 THR A 57 9.621 7.810 1.017 1.00 0.00 H new ATOM 0 HG22 THR A 57 10.606 6.437 0.457 1.00 0.00 H new ATOM 0 HG23 THR A 57 9.304 6.174 1.642 1.00 0.00 H new ATOM 877 N GLY A 58 10.140 4.018 3.095 1.00 0.00 N ATOM 878 CA GLY A 58 9.192 3.174 3.799 1.00 0.00 C ATOM 879 C GLY A 58 7.757 3.318 3.256 1.00 0.00 C ATOM 880 O GLY A 58 7.021 4.168 3.755 1.00 0.00 O ATOM 0 H GLY A 58 10.259 3.803 2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.506 2.133 3.716 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.203 3.427 4.859 1.00 0.00 H new ATOM 884 N HIS A 59 7.326 2.523 2.247 1.00 0.00 N ATOM 885 CA HIS A 59 5.968 2.669 1.737 1.00 0.00 C ATOM 886 C HIS A 59 4.976 1.957 2.654 1.00 0.00 C ATOM 887 O HIS A 59 5.264 0.904 3.222 1.00 0.00 O ATOM 888 CB HIS A 59 5.850 2.130 0.300 1.00 0.00 C ATOM 889 CG HIS A 59 5.769 3.203 -0.747 1.00 0.00 C ATOM 890 ND1 HIS A 59 5.000 3.319 -1.868 1.00 0.00 N flip ATOM 891 CD2 HIS A 59 6.549 4.335 -0.709 1.00 0.00 C flip ATOM 892 CE1 HIS A 59 5.334 4.507 -2.466 1.00 0.00 C flip ATOM 893 NE2 HIS A 59 6.269 5.096 -1.749 1.00 0.00 N flip ATOM 0 H HIS A 59 7.887 1.802 1.792 1.00 0.00 H new ATOM 0 HA HIS A 59 5.730 3.733 1.718 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.710 1.494 0.089 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.963 1.500 0.230 1.00 0.00 H new ATOM 0 HD1 HIS A 59 4.307 2.648 -2.199 1.00 0.00 H new ATOM 0 HD2 HIS A 59 7.278 4.565 0.054 1.00 0.00 H new ATOM 0 HE1 HIS A 59 4.901 4.896 -3.376 1.00 0.00 H new ATOM 902 N ARG A 60 3.812 2.570 2.792 1.00 0.00 N ATOM 903 CA ARG A 60 2.730 2.077 3.635 1.00 0.00 C ATOM 904 C ARG A 60 1.555 1.648 2.726 1.00 0.00 C ATOM 905 O ARG A 60 1.601 1.887 1.525 1.00 0.00 O ATOM 906 CB ARG A 60 2.321 3.181 4.621 1.00 0.00 C ATOM 907 CG ARG A 60 1.367 4.215 4.048 1.00 0.00 C ATOM 908 CD ARG A 60 2.076 5.152 3.084 1.00 0.00 C ATOM 909 NE ARG A 60 1.456 6.472 3.061 1.00 0.00 N ATOM 910 CZ ARG A 60 1.395 7.283 4.115 1.00 0.00 C ATOM 911 NH1 ARG A 60 1.945 6.928 5.272 1.00 0.00 N ATOM 912 NH2 ARG A 60 0.790 8.459 4.012 1.00 0.00 N ATOM 0 H ARG A 60 3.586 3.442 2.313 1.00 0.00 H new ATOM 0 HA ARG A 60 3.045 1.211 4.217 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.856 2.719 5.492 1.00 0.00 H new ATOM 0 HB3 ARG A 60 3.220 3.689 4.972 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.549 3.711 3.532 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.924 4.793 4.859 1.00 0.00 H new ATOM 0 HD2 ARG A 60 3.123 5.247 3.372 1.00 0.00 H new ATOM 0 HD3 ARG A 60 2.059 4.724 2.082 1.00 0.00 H new ATOM 0 HE ARG A 60 1.044 6.793 2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 60 2.418 6.028 5.357 1.00 0.00 H new ATOM 0 HH12 ARG A 60 1.894 7.555 6.075 1.00 0.00 H new ATOM 0 HH21 ARG A 60 0.372 8.741 3.126 1.00 0.00 H new ATOM 0 HH22 ARG A 60 0.743 9.081 4.819 1.00 0.00 H new ATOM 926 N LEU A 61 0.535 0.991 3.285 1.00 0.00 N ATOM 927 CA LEU A 61 -0.615 0.492 2.504 1.00 0.00 C ATOM 928 C LEU A 61 -1.892 1.245 2.944 1.00 0.00 C ATOM 929 O LEU A 61 -1.903 1.795 4.045 1.00 0.00 O ATOM 930 CB LEU A 61 -0.806 -0.997 2.840 1.00 0.00 C ATOM 931 CG LEU A 61 -0.857 -2.043 1.710 1.00 0.00 C ATOM 932 CD1 LEU A 61 -2.155 -2.811 1.763 1.00 0.00 C ATOM 933 CD2 LEU A 61 -0.649 -1.454 0.343 1.00 0.00 C ATOM 0 H LEU A 61 0.477 0.788 4.283 1.00 0.00 H new ATOM 0 HA LEU A 61 -0.438 0.640 1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.004 -1.284 3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.734 -1.085 3.405 1.00 0.00 H new ATOM 0 HG LEU A 61 -0.023 -2.724 1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.176 -3.546 0.958 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.237 -3.321 2.723 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.991 -2.121 1.646 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.697 -2.245 -0.405 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.427 -0.717 0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.328 -0.972 0.299 1.00 0.00 H new ATOM 945 N CYS A 62 -2.963 1.314 2.113 1.00 0.00 N ATOM 946 CA CYS A 62 -4.149 2.052 2.524 1.00 0.00 C ATOM 947 C CYS A 62 -5.411 1.145 2.691 1.00 0.00 C ATOM 948 O CYS A 62 -5.323 -0.078 2.584 1.00 0.00 O ATOM 949 CB CYS A 62 -4.232 3.373 1.709 1.00 0.00 C ATOM 950 SG CYS A 62 -5.429 3.530 0.392 1.00 0.00 S ATOM 0 H CYS A 62 -3.016 0.880 1.191 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.081 2.401 3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -4.420 4.180 2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -3.247 3.551 1.276 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.251 4.661 -0.224 1.00 0.00 H new ATOM 955 N SER A 63 -6.505 1.752 3.146 1.00 0.00 N ATOM 956 CA SER A 63 -7.747 1.098 3.582 1.00 0.00 C ATOM 957 C SER A 63 -8.350 -0.112 2.846 1.00 0.00 C ATOM 958 O SER A 63 -8.210 -1.255 3.280 1.00 0.00 O ATOM 959 CB SER A 63 -8.825 2.186 3.757 1.00 0.00 C ATOM 960 OG SER A 63 -9.166 2.348 5.123 1.00 0.00 O ATOM 0 H SER A 63 -6.556 2.768 3.227 1.00 0.00 H new ATOM 0 HA SER A 63 -7.409 0.598 4.490 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.461 3.131 3.355 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.714 1.918 3.186 1.00 0.00 H new ATOM 0 HG SER A 63 -9.850 3.044 5.209 1.00 0.00 H new ATOM 966 N VAL A 64 -9.191 0.195 1.890 1.00 0.00 N ATOM 967 CA VAL A 64 -10.065 -0.816 1.231 1.00 0.00 C ATOM 968 C VAL A 64 -9.462 -1.832 0.259 1.00 0.00 C ATOM 969 O VAL A 64 -10.147 -2.248 -0.679 1.00 0.00 O ATOM 970 CB VAL A 64 -11.221 -0.124 0.514 1.00 0.00 C ATOM 971 CG1 VAL A 64 -12.229 0.424 1.514 1.00 0.00 C ATOM 972 CG2 VAL A 64 -10.675 0.968 -0.368 1.00 0.00 C ATOM 0 H VAL A 64 -9.309 1.142 1.529 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.354 -1.422 2.090 1.00 0.00 H new ATOM 0 HB VAL A 64 -11.746 -0.849 -0.107 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -13.043 0.913 0.979 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -12.628 -0.394 2.114 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.738 1.146 2.166 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -11.497 1.465 -0.882 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -10.137 1.693 0.242 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -9.995 0.537 -1.103 1.00 0.00 H new ATOM 982 N HIS A 65 -8.249 -2.282 0.469 1.00 0.00 N ATOM 983 CA HIS A 65 -7.689 -3.302 -0.432 1.00 0.00 C ATOM 984 C HIS A 65 -7.266 -4.540 0.353 1.00 0.00 C ATOM 985 O HIS A 65 -6.268 -5.180 0.041 1.00 0.00 O ATOM 986 CB HIS A 65 -6.557 -2.737 -1.276 1.00 0.00 C ATOM 987 CG HIS A 65 -6.076 -1.424 -0.821 1.00 0.00 C ATOM 988 ND1 HIS A 65 -4.832 -0.974 -0.599 1.00 0.00 N flip ATOM 989 CD2 HIS A 65 -6.927 -0.402 -0.486 1.00 0.00 C flip ATOM 990 CE1 HIS A 65 -4.957 0.285 -0.128 1.00 0.00 C flip ATOM 991 NE2 HIS A 65 -6.231 0.610 -0.068 1.00 0.00 N flip ATOM 0 H HIS A 65 -7.635 -1.981 1.226 1.00 0.00 H new ATOM 0 HA HIS A 65 -8.469 -3.610 -1.128 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -5.725 -3.441 -1.269 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -6.894 -2.652 -2.309 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.004 -0.434 -0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.137 0.927 0.156 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.606 1.503 0.252 1.00 0.00 H new ATOM 999 N PHE A 66 -8.066 -4.876 1.371 1.00 0.00 N ATOM 1000 CA PHE A 66 -7.821 -6.037 2.218 1.00 0.00 C ATOM 1001 C PHE A 66 -9.020 -7.016 2.151 1.00 0.00 C ATOM 1002 O PHE A 66 -9.918 -6.906 2.986 1.00 0.00 O ATOM 1003 CB PHE A 66 -7.656 -5.572 3.665 1.00 0.00 C ATOM 1004 CG PHE A 66 -6.229 -5.330 4.048 1.00 0.00 C ATOM 1005 CD1 PHE A 66 -5.344 -6.388 4.166 1.00 0.00 C ATOM 1006 CD2 PHE A 66 -5.773 -4.045 4.284 1.00 0.00 C ATOM 1007 CE1 PHE A 66 -4.029 -6.168 4.515 1.00 0.00 C ATOM 1008 CE2 PHE A 66 -4.458 -3.818 4.634 1.00 0.00 C ATOM 1009 CZ PHE A 66 -3.585 -4.881 4.749 1.00 0.00 C ATOM 0 H PHE A 66 -8.900 -4.348 1.627 1.00 0.00 H new ATOM 0 HA PHE A 66 -6.920 -6.543 1.870 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -8.225 -4.654 3.812 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -8.082 -6.322 4.332 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -5.687 -7.395 3.983 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -6.454 -3.211 4.193 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.347 -7.000 4.605 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -4.113 -2.811 4.818 1.00 0.00 H new ATOM 0 HZ PHE A 66 -2.555 -4.706 5.022 1.00 0.00 H new ATOM 1019 N GLN A 67 -9.090 -7.955 1.177 1.00 0.00 N ATOM 1020 CA GLN A 67 -10.242 -8.845 1.114 1.00 0.00 C ATOM 1021 C GLN A 67 -10.326 -9.742 2.393 1.00 0.00 C ATOM 1022 O GLN A 67 -9.572 -10.712 2.466 1.00 0.00 O ATOM 1023 CB GLN A 67 -10.074 -9.776 -0.093 1.00 0.00 C ATOM 1024 CG GLN A 67 -11.340 -9.943 -0.917 1.00 0.00 C ATOM 1025 CD GLN A 67 -11.681 -8.708 -1.725 1.00 0.00 C ATOM 1026 OE1 GLN A 67 -11.789 -7.607 -1.182 1.00 0.00 O ATOM 1027 NE2 GLN A 67 -11.854 -8.885 -3.029 1.00 0.00 N ATOM 0 H GLN A 67 -8.384 -8.103 0.456 1.00 0.00 H new ATOM 0 HA GLN A 67 -11.144 -8.238 1.035 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -9.283 -9.386 -0.734 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -9.747 -10.755 0.257 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -11.220 -10.791 -1.591 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -12.172 -10.179 -0.253 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -11.754 -9.815 -3.435 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -12.086 -8.091 -3.625 1.00 0.00 H new ATOM 1036 N GLY A 68 -11.236 -9.482 3.388 1.00 0.00 N ATOM 1037 CA GLY A 68 -11.324 -10.347 4.563 1.00 0.00 C ATOM 1038 C GLY A 68 -9.973 -10.850 5.082 1.00 0.00 C ATOM 1039 O GLY A 68 -8.921 -10.461 4.578 1.00 0.00 O ATOM 0 H GLY A 68 -11.890 -8.699 3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -11.827 -9.803 5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -11.949 -11.206 4.320 1.00 0.00 H new ATOM 1043 N GLY A 69 -10.003 -11.733 6.090 1.00 0.00 N ATOM 1044 CA GLY A 69 -8.774 -12.286 6.632 1.00 0.00 C ATOM 1045 C GLY A 69 -8.024 -11.361 7.593 1.00 0.00 C ATOM 1046 O GLY A 69 -7.977 -11.654 8.787 1.00 0.00 O ATOM 0 H GLY A 69 -10.857 -12.070 6.535 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -9.008 -13.215 7.152 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -8.112 -12.542 5.805 1.00 0.00 H new ATOM 1050 N ARG A 70 -7.403 -10.270 7.103 1.00 0.00 N ATOM 1051 CA ARG A 70 -6.644 -9.383 7.978 1.00 0.00 C ATOM 1052 C ARG A 70 -5.337 -10.073 8.363 1.00 0.00 C ATOM 1053 O ARG A 70 -4.818 -9.909 9.466 1.00 0.00 O ATOM 1054 CB ARG A 70 -7.481 -8.964 9.209 1.00 0.00 C ATOM 1055 CG ARG A 70 -7.226 -9.753 10.493 1.00 0.00 C ATOM 1056 CD ARG A 70 -6.404 -8.946 11.487 1.00 0.00 C ATOM 1057 NE ARG A 70 -7.189 -7.888 12.117 1.00 0.00 N ATOM 1058 CZ ARG A 70 -8.009 -8.083 13.148 1.00 0.00 C ATOM 1059 NH1 ARG A 70 -8.156 -9.296 13.667 1.00 0.00 N ATOM 1060 NH2 ARG A 70 -8.685 -7.063 13.659 1.00 0.00 N ATOM 0 H ARG A 70 -7.416 -9.993 6.121 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.403 -8.459 7.453 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -7.292 -7.910 9.410 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -8.537 -9.055 8.954 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -8.178 -10.031 10.946 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -6.704 -10.680 10.255 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -6.010 -9.611 12.255 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -5.547 -8.506 10.976 1.00 0.00 H new ATOM 0 HE ARG A 70 -7.104 -6.942 11.745 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -7.640 -10.084 13.276 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -8.785 -9.440 14.457 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -8.577 -6.130 13.262 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -9.313 -7.212 14.449 1.00 0.00 H new ATOM 1074 N LYS A 71 -4.819 -10.852 7.411 1.00 0.00 N ATOM 1075 CA LYS A 71 -3.579 -11.598 7.582 1.00 0.00 C ATOM 1076 C LYS A 71 -3.797 -12.858 8.408 1.00 0.00 C ATOM 1077 O LYS A 71 -3.791 -12.827 9.639 1.00 0.00 O ATOM 1078 CB LYS A 71 -2.491 -10.724 8.201 1.00 0.00 C ATOM 1079 CG LYS A 71 -1.360 -10.429 7.234 1.00 0.00 C ATOM 1080 CD LYS A 71 -0.955 -8.973 7.309 1.00 0.00 C ATOM 1081 CE LYS A 71 -2.134 -8.060 7.012 1.00 0.00 C ATOM 1082 NZ LYS A 71 -1.706 -6.812 6.337 1.00 0.00 N ATOM 0 H LYS A 71 -5.253 -10.981 6.497 1.00 0.00 H new ATOM 0 HA LYS A 71 -3.243 -11.904 6.591 1.00 0.00 H new ATOM 0 HB2 LYS A 71 -2.931 -9.785 8.537 1.00 0.00 H new ATOM 0 HB3 LYS A 71 -2.089 -11.221 9.084 1.00 0.00 H new ATOM 0 HG2 LYS A 71 -0.503 -11.062 7.465 1.00 0.00 H new ATOM 0 HG3 LYS A 71 -1.671 -10.673 6.218 1.00 0.00 H new ATOM 0 HD2 LYS A 71 -0.562 -8.753 8.301 1.00 0.00 H new ATOM 0 HD3 LYS A 71 -0.152 -8.779 6.597 1.00 0.00 H new ATOM 0 HE2 LYS A 71 -2.852 -8.586 6.383 1.00 0.00 H new ATOM 0 HE3 LYS A 71 -2.646 -7.813 7.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -2.542 -6.303 5.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -1.194 -6.210 7.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -1.081 -7.046 5.539 1.00 0.00 H new ATOM 1096 N THR A 72 -3.988 -13.967 7.705 1.00 0.00 N ATOM 1097 CA THR A 72 -4.209 -15.262 8.334 1.00 0.00 C ATOM 1098 C THR A 72 -3.526 -16.375 7.541 1.00 0.00 C ATOM 1099 O THR A 72 -2.593 -17.011 8.030 1.00 0.00 O ATOM 1100 CB THR A 72 -5.707 -15.547 8.453 1.00 0.00 C ATOM 1101 OG1 THR A 72 -6.296 -15.679 7.172 1.00 0.00 O ATOM 1102 CG2 THR A 72 -6.464 -14.470 9.199 1.00 0.00 C ATOM 0 H THR A 72 -3.994 -13.994 6.685 1.00 0.00 H new ATOM 0 HA THR A 72 -3.774 -15.233 9.333 1.00 0.00 H new ATOM 0 HB THR A 72 -5.780 -16.476 9.018 1.00 0.00 H new ATOM 0 HG1 THR A 72 -6.422 -16.629 6.966 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.520 -14.735 9.247 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.066 -14.379 10.210 1.00 0.00 H new ATOM 0 HG23 THR A 72 -6.352 -13.519 8.678 1.00 0.00 H new ATOM 1110 N TYR A 73 -3.992 -16.608 6.313 1.00 0.00 N ATOM 1111 CA TYR A 73 -3.412 -17.650 5.465 1.00 0.00 C ATOM 1112 C TYR A 73 -3.615 -17.347 3.981 1.00 0.00 C ATOM 1113 O TYR A 73 -2.654 -17.112 3.249 1.00 0.00 O ATOM 1114 CB TYR A 73 -4.007 -19.024 5.803 1.00 0.00 C ATOM 1115 CG TYR A 73 -5.418 -18.979 6.353 1.00 0.00 C ATOM 1116 CD1 TYR A 73 -5.663 -18.589 7.665 1.00 0.00 C ATOM 1117 CD2 TYR A 73 -6.506 -19.328 5.561 1.00 0.00 C ATOM 1118 CE1 TYR A 73 -6.949 -18.550 8.169 1.00 0.00 C ATOM 1119 CE2 TYR A 73 -7.794 -19.290 6.059 1.00 0.00 C ATOM 1120 CZ TYR A 73 -8.010 -18.901 7.363 1.00 0.00 C ATOM 1121 OH TYR A 73 -9.291 -18.862 7.862 1.00 0.00 O ATOM 0 H TYR A 73 -4.763 -16.094 5.886 1.00 0.00 H new ATOM 0 HA TYR A 73 -2.341 -17.668 5.665 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -4.000 -19.640 4.904 1.00 0.00 H new ATOM 0 HB3 TYR A 73 -3.362 -19.516 6.531 1.00 0.00 H new ATOM 0 HD1 TYR A 73 -4.835 -18.312 8.300 1.00 0.00 H new ATOM 0 HD2 TYR A 73 -6.341 -19.634 4.538 1.00 0.00 H new ATOM 0 HE1 TYR A 73 -7.122 -18.246 9.191 1.00 0.00 H new ATOM 0 HE2 TYR A 73 -8.628 -19.564 5.429 1.00 0.00 H new ATOM 0 HH TYR A 73 -9.922 -19.138 7.165 1.00 0.00 H new ATOM 1131 N THR A 74 -4.866 -17.365 3.546 1.00 0.00 N ATOM 1132 CA THR A 74 -5.205 -17.104 2.147 1.00 0.00 C ATOM 1133 C THR A 74 -4.810 -15.687 1.739 1.00 0.00 C ATOM 1134 O THR A 74 -4.185 -15.477 0.701 1.00 0.00 O ATOM 1135 CB THR A 74 -6.706 -17.310 1.924 1.00 0.00 C ATOM 1136 OG1 THR A 74 -7.349 -17.677 3.131 1.00 0.00 O ATOM 1137 CG2 THR A 74 -7.015 -18.378 0.898 1.00 0.00 C ATOM 0 H THR A 74 -5.671 -17.558 4.142 1.00 0.00 H new ATOM 0 HA THR A 74 -4.647 -17.806 1.527 1.00 0.00 H new ATOM 0 HB THR A 74 -7.077 -16.353 1.556 1.00 0.00 H new ATOM 0 HG1 THR A 74 -8.307 -17.802 2.966 1.00 0.00 H new ATOM 0 HG21 THR A 74 -8.095 -18.474 0.787 1.00 0.00 H new ATOM 0 HG22 THR A 74 -6.575 -18.100 -0.060 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.598 -19.330 1.227 1.00 0.00 H new ATOM 1145 N VAL A 75 -5.194 -14.728 2.565 1.00 0.00 N ATOM 1146 CA VAL A 75 -4.906 -13.321 2.312 1.00 0.00 C ATOM 1147 C VAL A 75 -3.454 -12.987 2.708 1.00 0.00 C ATOM 1148 O VAL A 75 -3.168 -12.690 3.868 1.00 0.00 O ATOM 1149 CB VAL A 75 -5.916 -12.459 3.141 1.00 0.00 C ATOM 1150 CG1 VAL A 75 -5.509 -12.386 4.601 1.00 0.00 C ATOM 1151 CG2 VAL A 75 -6.133 -11.054 2.572 1.00 0.00 C ATOM 0 H VAL A 75 -5.712 -14.899 3.427 1.00 0.00 H new ATOM 0 HA VAL A 75 -5.016 -13.102 1.250 1.00 0.00 H new ATOM 0 HB VAL A 75 -6.874 -12.974 3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -6.230 -11.781 5.150 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -5.484 -13.391 5.022 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -4.520 -11.934 4.681 1.00 0.00 H new ATOM 0 HG21 VAL A 75 -6.844 -10.514 3.197 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -5.184 -10.518 2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 75 -6.525 -11.129 1.558 1.00 0.00 H new ATOM 1161 N ARG A 76 -2.526 -13.036 1.741 1.00 0.00 N ATOM 1162 CA ARG A 76 -1.130 -12.730 2.025 1.00 0.00 C ATOM 1163 C ARG A 76 -0.777 -11.324 1.550 1.00 0.00 C ATOM 1164 O ARG A 76 -0.162 -10.551 2.286 1.00 0.00 O ATOM 1165 CB ARG A 76 -0.210 -13.758 1.357 1.00 0.00 C ATOM 1166 CG ARG A 76 0.531 -14.644 2.347 1.00 0.00 C ATOM 1167 CD ARG A 76 1.333 -15.723 1.636 1.00 0.00 C ATOM 1168 NE ARG A 76 0.472 -16.649 0.903 1.00 0.00 N ATOM 1169 CZ ARG A 76 0.859 -17.858 0.500 1.00 0.00 C ATOM 1170 NH1 ARG A 76 2.087 -18.289 0.755 1.00 0.00 N ATOM 1171 NH2 ARG A 76 0.013 -18.638 -0.159 1.00 0.00 N ATOM 0 H ARG A 76 -2.720 -13.282 0.770 1.00 0.00 H new ATOM 0 HA ARG A 76 -0.985 -12.777 3.104 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -0.803 -14.386 0.692 1.00 0.00 H new ATOM 0 HB3 ARG A 76 0.517 -13.234 0.736 1.00 0.00 H new ATOM 0 HG2 ARG A 76 1.199 -14.033 2.955 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -0.183 -15.108 3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 76 2.036 -15.257 0.945 1.00 0.00 H new ATOM 0 HD3 ARG A 76 1.923 -16.277 2.366 1.00 0.00 H new ATOM 0 HE ARG A 76 -0.480 -16.352 0.688 1.00 0.00 H new ATOM 0 HH11 ARG A 76 2.741 -17.694 1.263 1.00 0.00 H new ATOM 0 HH12 ARG A 76 2.377 -19.216 0.444 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -0.933 -18.312 -0.357 1.00 0.00 H new ATOM 0 HH22 ARG A 76 0.308 -19.564 -0.468 1.00 0.00 H new ATOM 1185 N VAL A 77 -1.165 -10.989 0.320 1.00 0.00 N ATOM 1186 CA VAL A 77 -0.876 -9.666 -0.226 1.00 0.00 C ATOM 1187 C VAL A 77 -2.154 -9.004 -0.787 1.00 0.00 C ATOM 1188 O VAL A 77 -2.850 -9.590 -1.616 1.00 0.00 O ATOM 1189 CB VAL A 77 0.221 -9.770 -1.331 1.00 0.00 C ATOM 1190 CG1 VAL A 77 1.353 -10.679 -0.871 1.00 0.00 C ATOM 1191 CG2 VAL A 77 -0.360 -10.275 -2.638 1.00 0.00 C ATOM 0 H VAL A 77 -1.674 -11.608 -0.310 1.00 0.00 H new ATOM 0 HA VAL A 77 -0.503 -9.036 0.581 1.00 0.00 H new ATOM 0 HB VAL A 77 0.618 -8.770 -1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 77 2.110 -10.741 -1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 77 1.800 -10.272 0.036 1.00 0.00 H new ATOM 0 HG13 VAL A 77 0.960 -11.675 -0.667 1.00 0.00 H new ATOM 0 HG21 VAL A 77 0.429 -10.336 -3.387 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -0.793 -11.263 -2.486 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -1.134 -9.589 -2.981 1.00 0.00 H new ATOM 1201 N PRO A 78 -2.481 -7.770 -0.328 1.00 0.00 N ATOM 1202 CA PRO A 78 -3.681 -7.008 -0.765 1.00 0.00 C ATOM 1203 C PRO A 78 -3.805 -6.752 -2.238 1.00 0.00 C ATOM 1204 O PRO A 78 -3.657 -5.597 -2.648 1.00 0.00 O ATOM 1205 CB PRO A 78 -3.462 -5.658 -0.068 1.00 0.00 C ATOM 1206 CG PRO A 78 -2.762 -6.032 1.171 1.00 0.00 C ATOM 1207 CD PRO A 78 -1.729 -6.989 0.689 1.00 0.00 C ATOM 0 HA PRO A 78 -4.584 -7.568 -0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 78 -2.866 -4.981 -0.679 1.00 0.00 H new ATOM 0 HB3 PRO A 78 -4.406 -5.153 0.139 1.00 0.00 H new ATOM 0 HG2 PRO A 78 -2.315 -5.167 1.660 1.00 0.00 H new ATOM 0 HG3 PRO A 78 -3.436 -6.494 1.893 1.00 0.00 H new ATOM 0 HD2 PRO A 78 -0.869 -6.477 0.257 1.00 0.00 H new ATOM 0 HD3 PRO A 78 -1.352 -7.622 1.493 1.00 0.00 H new ATOM 1215 N THR A 79 -4.161 -7.739 -3.075 1.00 0.00 N ATOM 1216 CA THR A 79 -4.343 -7.321 -4.433 1.00 0.00 C ATOM 1217 C THR A 79 -5.827 -7.322 -4.800 1.00 0.00 C ATOM 1218 O THR A 79 -6.439 -8.338 -5.127 1.00 0.00 O ATOM 1219 CB THR A 79 -3.551 -8.255 -5.384 1.00 0.00 C ATOM 1220 OG1 THR A 79 -4.422 -9.005 -6.214 1.00 0.00 O ATOM 1221 CG2 THR A 79 -2.666 -9.244 -4.660 1.00 0.00 C ATOM 0 H THR A 79 -4.311 -8.723 -2.853 1.00 0.00 H new ATOM 0 HA THR A 79 -3.965 -6.304 -4.540 1.00 0.00 H new ATOM 0 HB THR A 79 -2.926 -7.582 -5.971 1.00 0.00 H new ATOM 0 HG1 THR A 79 -5.141 -9.390 -5.670 1.00 0.00 H new ATOM 0 HG21 THR A 79 -2.143 -9.864 -5.388 1.00 0.00 H new ATOM 0 HG22 THR A 79 -1.939 -8.705 -4.053 1.00 0.00 H new ATOM 0 HG23 THR A 79 -3.278 -9.877 -4.017 1.00 0.00 H new ATOM 1229 N ILE A 80 -6.301 -6.095 -4.876 1.00 0.00 N ATOM 1230 CA ILE A 80 -7.614 -5.692 -5.348 1.00 0.00 C ATOM 1231 C ILE A 80 -7.301 -4.668 -6.434 1.00 0.00 C ATOM 1232 O ILE A 80 -6.303 -3.997 -6.284 1.00 0.00 O ATOM 1233 CB ILE A 80 -8.518 -5.118 -4.210 1.00 0.00 C ATOM 1234 CG1 ILE A 80 -9.600 -6.150 -3.843 1.00 0.00 C ATOM 1235 CG2 ILE A 80 -9.164 -3.780 -4.585 1.00 0.00 C ATOM 1236 CD1 ILE A 80 -10.807 -5.560 -3.133 1.00 0.00 C ATOM 0 H ILE A 80 -5.739 -5.294 -4.589 1.00 0.00 H new ATOM 0 HA ILE A 80 -8.199 -6.531 -5.724 1.00 0.00 H new ATOM 0 HB ILE A 80 -7.878 -4.925 -3.349 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -9.935 -6.648 -4.753 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -9.156 -6.915 -3.206 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -9.780 -3.429 -3.757 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -8.386 -3.046 -4.794 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -9.786 -3.912 -5.470 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -11.521 -6.353 -2.910 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -10.488 -5.087 -2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -11.279 -4.816 -3.775 1.00 0.00 H new ATOM 1248 N PHE A 81 -8.050 -4.546 -7.518 1.00 0.00 N ATOM 1249 CA PHE A 81 -7.691 -3.555 -8.559 1.00 0.00 C ATOM 1250 C PHE A 81 -6.387 -3.949 -9.242 1.00 0.00 C ATOM 1251 O PHE A 81 -5.869 -3.140 -10.041 1.00 0.00 O ATOM 1252 CB PHE A 81 -7.561 -2.096 -8.001 1.00 0.00 C ATOM 1253 CG PHE A 81 -6.761 -1.949 -6.717 1.00 0.00 C ATOM 1254 CD1 PHE A 81 -5.394 -2.216 -6.676 1.00 0.00 C ATOM 1255 CD2 PHE A 81 -7.397 -1.607 -5.534 1.00 0.00 C ATOM 1256 CE1 PHE A 81 -4.691 -2.163 -5.476 1.00 0.00 C ATOM 1257 CE2 PHE A 81 -6.700 -1.533 -4.340 1.00 0.00 C ATOM 1258 CZ PHE A 81 -5.347 -1.822 -4.303 1.00 0.00 C ATOM 1259 OXT PHE A 81 -5.892 -5.064 -8.971 1.00 0.00 O ATOM 0 H PHE A 81 -8.888 -5.095 -7.711 1.00 0.00 H new ATOM 0 HA PHE A 81 -8.511 -3.559 -9.278 1.00 0.00 H new ATOM 0 HB2 PHE A 81 -7.100 -1.473 -8.768 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -8.563 -1.702 -7.830 1.00 0.00 H new ATOM 0 HD1 PHE A 81 -4.873 -2.468 -7.588 1.00 0.00 H new ATOM 0 HD2 PHE A 81 -8.456 -1.394 -5.544 1.00 0.00 H new ATOM 0 HE1 PHE A 81 -3.635 -2.387 -5.458 1.00 0.00 H new ATOM 0 HE2 PHE A 81 -7.214 -1.249 -3.434 1.00 0.00 H new ATOM 0 HZ PHE A 81 -4.807 -1.782 -3.369 1.00 0.00 H new