USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -87:sc= 1.35 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -172:sc= -1.57! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.76! X(o=-1.8!,f=-1.4) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 140:sc= 1.07 USER MOD Single : A 21 ASN : amide:sc= -3.75! C(o=-3.7!,f=-7!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0.137 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.679 3.397 4.373 1.00 0.00 N ATOM 11 CA ILE A 2 -5.718 2.465 3.729 1.00 0.00 C ATOM 12 C ILE A 2 -4.933 3.212 2.659 1.00 0.00 C ATOM 13 O ILE A 2 -3.718 3.256 2.669 1.00 0.00 O ATOM 14 CB ILE A 2 -6.497 1.320 3.081 1.00 0.00 C ATOM 15 CG1 ILE A 2 -7.047 0.397 4.169 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.571 0.526 2.164 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.888 -0.168 4.989 1.00 0.00 C ATOM 0 HA ILE A 2 -5.029 2.068 4.474 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.322 1.729 2.498 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.731 0.946 4.816 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.618 -0.415 3.718 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.128 -0.290 1.703 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.178 1.182 1.387 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.745 0.118 2.746 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.278 -0.826 5.765 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.221 -0.732 4.336 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.336 0.651 5.451 1.00 0.00 H new ATOM 29 N VAL A 3 -5.630 3.792 1.737 1.00 0.00 N ATOM 30 CA VAL A 3 -4.956 4.545 0.642 1.00 0.00 C ATOM 31 C VAL A 3 -4.712 5.985 1.077 1.00 0.00 C ATOM 32 O VAL A 3 -3.600 6.467 1.075 1.00 0.00 O ATOM 33 CB VAL A 3 -5.841 4.536 -0.603 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.091 5.186 -1.766 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.192 3.094 -0.966 1.00 0.00 C ATOM 0 H VAL A 3 -6.649 3.781 1.688 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.001 4.070 0.417 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.756 5.094 -0.404 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.722 5.180 -2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.839 6.214 -1.507 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.176 4.628 -1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.824 3.086 -1.854 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.277 2.536 -1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.726 2.630 -0.137 1.00 0.00 H new ATOM 45 N GLU A 4 -5.750 6.673 1.441 1.00 0.00 N ATOM 46 CA GLU A 4 -5.606 8.093 1.872 1.00 0.00 C ATOM 47 C GLU A 4 -4.349 8.261 2.729 1.00 0.00 C ATOM 48 O GLU A 4 -3.769 9.324 2.789 1.00 0.00 O ATOM 49 CB GLU A 4 -6.836 8.536 2.674 1.00 0.00 C ATOM 50 CG GLU A 4 -7.630 7.323 3.160 1.00 0.00 C ATOM 51 CD GLU A 4 -8.720 6.982 2.140 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.374 6.715 1.001 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.880 6.991 2.517 1.00 0.00 O ATOM 0 H GLU A 4 -6.704 6.313 1.460 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.519 8.715 0.981 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.523 9.137 3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.472 9.169 2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.965 6.470 3.295 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.079 7.534 4.131 1.00 0.00 H new ATOM 60 N GLN A 5 -3.923 7.223 3.391 1.00 0.00 N ATOM 61 CA GLN A 5 -2.702 7.334 4.239 1.00 0.00 C ATOM 62 C GLN A 5 -1.452 7.172 3.369 1.00 0.00 C ATOM 63 O GLN A 5 -0.476 7.876 3.533 1.00 0.00 O ATOM 64 CB GLN A 5 -2.718 6.243 5.309 1.00 0.00 C ATOM 65 CG GLN A 5 -1.462 6.359 6.176 1.00 0.00 C ATOM 66 CD GLN A 5 -1.695 5.653 7.512 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.370 4.492 7.665 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.248 6.308 8.496 1.00 0.00 N ATOM 0 H GLN A 5 -4.365 6.304 3.383 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.687 8.313 4.717 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.610 6.339 5.928 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.760 5.260 4.840 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.610 5.914 5.662 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.220 7.408 6.345 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.522 7.283 8.370 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.407 5.845 9.391 1.00 0.00 H new ATOM 77 N CYS A 6 -1.471 6.248 2.449 1.00 0.00 N ATOM 78 CA CYS A 6 -0.280 6.043 1.576 1.00 0.00 C ATOM 79 C CYS A 6 -0.433 6.867 0.297 1.00 0.00 C ATOM 80 O CYS A 6 0.517 7.102 -0.417 1.00 0.00 O ATOM 81 CB CYS A 6 -0.166 4.561 1.210 1.00 0.00 C ATOM 82 SG CYS A 6 -0.110 3.569 2.722 1.00 0.00 S ATOM 0 H CYS A 6 -2.258 5.626 2.264 1.00 0.00 H new ATOM 0 HA CYS A 6 0.616 6.360 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.015 4.261 0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.732 4.390 0.617 1.00 0.00 H new ATOM 87 N CYS A 7 -1.626 7.297 0.001 1.00 0.00 N ATOM 88 CA CYS A 7 -1.852 8.095 -1.239 1.00 0.00 C ATOM 89 C CYS A 7 -1.532 9.568 -0.984 1.00 0.00 C ATOM 90 O CYS A 7 -0.607 10.117 -1.550 1.00 0.00 O ATOM 91 CB CYS A 7 -3.313 7.949 -1.669 1.00 0.00 C ATOM 92 SG CYS A 7 -3.616 8.977 -3.125 1.00 0.00 S ATOM 0 H CYS A 7 -2.459 7.131 0.565 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.197 7.728 -2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.535 6.906 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.975 8.247 -0.856 1.00 0.00 H new ATOM 97 N THR A 8 -2.280 10.215 -0.139 1.00 0.00 N ATOM 98 CA THR A 8 -2.002 11.652 0.139 1.00 0.00 C ATOM 99 C THR A 8 -0.609 11.777 0.742 1.00 0.00 C ATOM 100 O THR A 8 0.358 12.034 0.052 1.00 0.00 O ATOM 101 CB THR A 8 -3.044 12.207 1.111 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.012 11.460 2.317 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.433 12.106 0.478 1.00 0.00 C ATOM 0 H THR A 8 -3.068 9.815 0.370 1.00 0.00 H new ATOM 0 HA THR A 8 -2.053 12.222 -0.788 1.00 0.00 H new ATOM 0 HB THR A 8 -2.821 13.251 1.329 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.596 10.678 2.233 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.177 12.501 1.169 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.454 12.683 -0.447 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.658 11.062 0.260 1.00 0.00 H new ATOM 111 N SER A 9 -0.492 11.582 2.020 1.00 0.00 N ATOM 112 CA SER A 9 0.849 11.674 2.658 1.00 0.00 C ATOM 113 C SER A 9 1.780 10.669 1.978 1.00 0.00 C ATOM 114 O SER A 9 1.496 10.181 0.902 1.00 0.00 O ATOM 115 CB SER A 9 0.735 11.345 4.148 1.00 0.00 C ATOM 116 OG SER A 9 -0.050 12.340 4.792 1.00 0.00 O ATOM 0 H SER A 9 -1.263 11.363 2.651 1.00 0.00 H new ATOM 0 HA SER A 9 1.246 12.683 2.550 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.279 10.364 4.281 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.726 11.300 4.599 1.00 0.00 H new ATOM 0 HG SER A 9 -0.126 12.130 5.746 1.00 0.00 H new ATOM 122 N ILE A 10 2.886 10.349 2.589 1.00 0.00 N ATOM 123 CA ILE A 10 3.816 9.372 1.958 1.00 0.00 C ATOM 124 C ILE A 10 3.866 8.097 2.802 1.00 0.00 C ATOM 125 O ILE A 10 4.070 8.140 3.999 1.00 0.00 O ATOM 126 CB ILE A 10 5.216 9.983 1.866 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.105 11.479 1.563 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.999 9.295 0.746 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.102 11.695 0.431 1.00 0.00 C ATOM 0 H ILE A 10 3.185 10.719 3.492 1.00 0.00 H new ATOM 0 HA ILE A 10 3.462 9.129 0.956 1.00 0.00 H new ATOM 0 HB ILE A 10 5.735 9.843 2.814 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.786 12.019 2.454 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.080 11.877 1.281 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.996 9.729 0.679 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.081 8.229 0.961 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.478 9.435 -0.201 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.022 12.760 0.214 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.441 11.168 -0.461 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.127 11.312 0.731 1.00 0.00 H new ATOM 141 N CYS A 11 3.679 6.960 2.187 1.00 0.00 N ATOM 142 CA CYS A 11 3.715 5.685 2.956 1.00 0.00 C ATOM 143 C CYS A 11 5.102 5.056 2.836 1.00 0.00 C ATOM 144 O CYS A 11 5.955 5.537 2.117 1.00 0.00 O ATOM 145 CB CYS A 11 2.671 4.712 2.400 1.00 0.00 C ATOM 146 SG CYS A 11 1.500 4.278 3.711 1.00 0.00 S ATOM 0 H CYS A 11 3.503 6.860 1.187 1.00 0.00 H new ATOM 0 HA CYS A 11 3.494 5.894 4.003 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.144 5.167 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.159 3.814 2.021 1.00 0.00 H new ATOM 151 N SER A 12 5.331 3.979 3.534 1.00 0.00 N ATOM 152 CA SER A 12 6.658 3.312 3.464 1.00 0.00 C ATOM 153 C SER A 12 6.473 1.874 2.977 1.00 0.00 C ATOM 154 O SER A 12 5.699 1.118 3.524 1.00 0.00 O ATOM 155 CB SER A 12 7.297 3.303 4.852 1.00 0.00 C ATOM 156 OG SER A 12 6.519 4.107 5.730 1.00 0.00 O ATOM 0 H SER A 12 4.653 3.532 4.151 1.00 0.00 H new ATOM 0 HA SER A 12 7.304 3.852 2.772 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.357 2.283 5.231 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.317 3.684 4.798 1.00 0.00 H new ATOM 0 HG SER A 12 6.989 4.208 6.584 1.00 0.00 H new ATOM 162 N LEU A 13 7.180 1.492 1.953 1.00 0.00 N ATOM 163 CA LEU A 13 7.043 0.100 1.435 1.00 0.00 C ATOM 164 C LEU A 13 7.067 -0.862 2.613 1.00 0.00 C ATOM 165 O LEU A 13 6.462 -1.915 2.592 1.00 0.00 O ATOM 166 CB LEU A 13 8.201 -0.231 0.486 1.00 0.00 C ATOM 167 CG LEU A 13 8.508 0.947 -0.457 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.251 1.790 -0.716 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.597 1.826 0.164 1.00 0.00 C ATOM 0 H LEU A 13 7.846 2.080 1.452 1.00 0.00 H new ATOM 0 HA LEU A 13 6.105 0.008 0.888 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.091 -0.476 1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.951 -1.114 -0.102 1.00 0.00 H new ATOM 0 HG LEU A 13 8.852 0.545 -1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.497 2.615 -1.385 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.483 1.167 -1.175 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.879 2.188 0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.815 2.660 -0.503 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.252 2.209 1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.501 1.235 0.313 1.00 0.00 H new ATOM 181 N TYR A 14 7.757 -0.492 3.646 1.00 0.00 N ATOM 182 CA TYR A 14 7.820 -1.368 4.847 1.00 0.00 C ATOM 183 C TYR A 14 6.462 -1.325 5.539 1.00 0.00 C ATOM 184 O TYR A 14 5.963 -2.321 6.023 1.00 0.00 O ATOM 185 CB TYR A 14 8.899 -0.885 5.833 1.00 0.00 C ATOM 186 CG TYR A 14 9.777 0.174 5.207 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.624 -0.159 4.142 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.745 1.489 5.693 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.439 0.823 3.561 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.559 2.470 5.112 1.00 0.00 C ATOM 191 CZ TYR A 14 11.407 2.136 4.047 1.00 0.00 C ATOM 192 OH TYR A 14 12.210 3.103 3.475 1.00 0.00 O ATOM 0 H TYR A 14 8.282 0.380 3.715 1.00 0.00 H new ATOM 0 HA TYR A 14 8.073 -2.381 4.534 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.424 -0.484 6.728 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.512 -1.730 6.148 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.649 -1.172 3.768 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.093 1.745 6.515 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.091 0.567 2.739 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.533 3.483 5.485 1.00 0.00 H new ATOM 0 HH TYR A 14 12.065 3.959 3.929 1.00 0.00 H new ATOM 202 N GLN A 15 5.847 -0.175 5.562 1.00 0.00 N ATOM 203 CA GLN A 15 4.513 -0.063 6.206 1.00 0.00 C ATOM 204 C GLN A 15 3.467 -0.563 5.223 1.00 0.00 C ATOM 205 O GLN A 15 2.374 -0.945 5.592 1.00 0.00 O ATOM 206 CB GLN A 15 4.232 1.398 6.569 1.00 0.00 C ATOM 207 CG GLN A 15 5.401 1.979 7.378 1.00 0.00 C ATOM 208 CD GLN A 15 5.943 0.931 8.358 1.00 0.00 C ATOM 209 OE1 GLN A 15 7.137 0.731 8.448 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.110 0.255 9.100 1.00 0.00 N ATOM 0 H GLN A 15 6.212 0.690 5.163 1.00 0.00 H new ATOM 0 HA GLN A 15 4.484 -0.658 7.119 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.082 1.983 5.662 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.311 1.466 7.148 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.194 2.301 6.704 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.070 2.862 7.925 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.107 0.424 9.024 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.462 -0.442 9.756 1.00 0.00 H new ATOM 219 N LEU A 16 3.809 -0.581 3.969 1.00 0.00 N ATOM 220 CA LEU A 16 2.859 -1.073 2.948 1.00 0.00 C ATOM 221 C LEU A 16 2.786 -2.595 3.044 1.00 0.00 C ATOM 222 O LEU A 16 1.796 -3.203 2.690 1.00 0.00 O ATOM 223 CB LEU A 16 3.352 -0.667 1.559 1.00 0.00 C ATOM 224 CG LEU A 16 2.238 -0.909 0.540 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.125 0.120 0.743 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.793 -0.780 -0.880 1.00 0.00 C ATOM 0 H LEU A 16 4.712 -0.273 3.608 1.00 0.00 H new ATOM 0 HA LEU A 16 1.871 -0.644 3.115 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.642 0.384 1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.238 -1.243 1.291 1.00 0.00 H new ATOM 0 HG LEU A 16 1.839 -1.913 0.681 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.332 -0.054 0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.721 0.025 1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.528 1.124 0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.994 -0.954 -1.600 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.199 0.222 -1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.583 -1.516 -1.030 1.00 0.00 H new ATOM 238 N GLU A 17 3.828 -3.221 3.531 1.00 0.00 N ATOM 239 CA GLU A 17 3.805 -4.706 3.652 1.00 0.00 C ATOM 240 C GLU A 17 2.623 -5.112 4.527 1.00 0.00 C ATOM 241 O GLU A 17 2.075 -6.190 4.397 1.00 0.00 O ATOM 242 CB GLU A 17 5.109 -5.192 4.288 1.00 0.00 C ATOM 243 CG GLU A 17 5.700 -6.322 3.443 1.00 0.00 C ATOM 244 CD GLU A 17 6.707 -7.115 4.278 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.989 -6.694 5.387 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.180 -8.130 3.794 1.00 0.00 O ATOM 0 H GLU A 17 4.686 -2.770 3.847 1.00 0.00 H new ATOM 0 HA GLU A 17 3.704 -5.155 2.664 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.819 -4.368 4.361 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.922 -5.542 5.303 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.906 -6.980 3.091 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.188 -5.912 2.559 1.00 0.00 H new ATOM 253 N ASN A 18 2.218 -4.245 5.408 1.00 0.00 N ATOM 254 CA ASN A 18 1.065 -4.558 6.297 1.00 0.00 C ATOM 255 C ASN A 18 -0.246 -4.350 5.530 1.00 0.00 C ATOM 256 O ASN A 18 -1.319 -4.393 6.097 1.00 0.00 O ATOM 257 CB ASN A 18 1.096 -3.631 7.513 1.00 0.00 C ATOM 258 CG ASN A 18 0.690 -4.413 8.761 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.401 -4.248 9.269 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.529 -5.266 9.282 1.00 0.00 N ATOM 0 H ASN A 18 2.638 -3.327 5.553 1.00 0.00 H new ATOM 0 HA ASN A 18 1.131 -5.595 6.626 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.095 -3.215 7.641 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.418 -2.791 7.361 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.268 -5.794 10.115 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.445 -5.405 8.856 1.00 0.00 H new ATOM 267 N TYR A 19 -0.169 -4.130 4.246 1.00 0.00 N ATOM 268 CA TYR A 19 -1.408 -3.929 3.451 1.00 0.00 C ATOM 269 C TYR A 19 -1.734 -5.229 2.719 1.00 0.00 C ATOM 270 O TYR A 19 -2.841 -5.440 2.262 1.00 0.00 O ATOM 271 CB TYR A 19 -1.185 -2.805 2.436 1.00 0.00 C ATOM 272 CG TYR A 19 -1.388 -1.452 3.108 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.379 -1.342 4.512 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.583 -0.300 2.327 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.565 -0.094 5.122 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.768 0.946 2.942 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.758 1.048 4.338 1.00 0.00 C ATOM 278 OH TYR A 19 -1.941 2.277 4.940 1.00 0.00 O ATOM 0 H TYR A 19 0.700 -4.081 3.715 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.235 -3.657 4.107 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.178 -2.869 2.025 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.878 -2.914 1.601 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.228 -2.222 5.120 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.590 -0.375 1.250 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.559 -0.014 6.199 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.918 1.829 2.338 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.449 2.962 4.441 1.00 0.00 H new ATOM 288 N CYS A 20 -0.774 -6.106 2.609 1.00 0.00 N ATOM 289 CA CYS A 20 -1.021 -7.400 1.913 1.00 0.00 C ATOM 290 C CYS A 20 -2.013 -8.233 2.728 1.00 0.00 C ATOM 291 O CYS A 20 -2.086 -8.121 3.935 1.00 0.00 O ATOM 292 CB CYS A 20 0.294 -8.171 1.782 1.00 0.00 C ATOM 293 SG CYS A 20 1.620 -7.040 1.300 1.00 0.00 S ATOM 0 H CYS A 20 0.171 -5.982 2.971 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.430 -7.205 0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.540 -8.652 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.190 -8.962 1.039 1.00 0.00 H new ATOM 298 N ASN A 21 -2.778 -9.068 2.079 1.00 0.00 N ATOM 299 CA ASN A 21 -3.761 -9.906 2.822 1.00 0.00 C ATOM 300 C ASN A 21 -3.018 -10.819 3.799 1.00 0.00 C ATOM 301 O ASN A 21 -2.520 -10.439 4.858 1.00 0.00 O ATOM 302 CB ASN A 21 -4.559 -10.756 1.833 1.00 0.00 C ATOM 303 CG ASN A 21 -5.736 -9.941 1.298 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.796 -9.636 0.123 1.00 0.00 O ATOM 305 ND2 ASN A 21 -6.682 -9.572 2.117 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.880 -12.024 3.465 1.00 0.00 O ATOM 0 H ASN A 21 -2.765 -9.206 1.068 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.443 -9.261 3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.919 -11.074 1.010 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.921 -11.660 2.323 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.472 -9.027 1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.632 -9.828 3.103 1.00 0.00 H new ATOM 366 N GLN B 4 7.986 7.791 -1.843 1.00 0.00 N ATOM 367 CA GLN B 4 7.068 8.393 -2.849 1.00 0.00 C ATOM 368 C GLN B 4 5.622 8.233 -2.373 1.00 0.00 C ATOM 369 O GLN B 4 5.335 7.435 -1.503 1.00 0.00 O ATOM 370 CB GLN B 4 7.236 7.675 -4.192 1.00 0.00 C ATOM 371 CG GLN B 4 6.721 6.238 -4.071 1.00 0.00 C ATOM 372 CD GLN B 4 7.897 5.263 -4.169 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.269 4.644 -3.191 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.500 5.097 -5.314 1.00 0.00 N ATOM 0 HA GLN B 4 7.304 9.450 -2.968 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.687 8.205 -4.971 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.285 7.673 -4.487 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.203 6.105 -3.121 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.998 6.032 -4.860 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.188 5.616 -6.135 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.283 4.448 -5.388 1.00 0.00 H new ATOM 383 N ALA B 5 4.707 8.967 -2.944 1.00 0.00 N ATOM 384 CA ALA B 5 3.287 8.827 -2.521 1.00 0.00 C ATOM 385 C ALA B 5 2.773 7.472 -3.002 1.00 0.00 C ATOM 386 O ALA B 5 3.421 6.802 -3.780 1.00 0.00 O ATOM 387 CB ALA B 5 2.444 9.942 -3.139 1.00 0.00 C ATOM 0 H ALA B 5 4.880 9.652 -3.679 1.00 0.00 H new ATOM 0 HA ALA B 5 3.216 8.896 -1.436 1.00 0.00 H new ATOM 0 HB1 ALA B 5 1.407 9.831 -2.824 1.00 0.00 H new ATOM 0 HB2 ALA B 5 2.822 10.910 -2.809 1.00 0.00 H new ATOM 0 HB3 ALA B 5 2.501 9.882 -4.226 1.00 0.00 H new ATOM 393 N LEU B 6 1.625 7.056 -2.550 1.00 0.00 N ATOM 394 CA LEU B 6 1.106 5.735 -2.993 1.00 0.00 C ATOM 395 C LEU B 6 -0.356 5.855 -3.433 1.00 0.00 C ATOM 396 O LEU B 6 -1.268 5.613 -2.667 1.00 0.00 O ATOM 397 CB LEU B 6 1.222 4.732 -1.842 1.00 0.00 C ATOM 398 CG LEU B 6 2.358 3.742 -2.136 1.00 0.00 C ATOM 399 CD1 LEU B 6 1.891 2.723 -3.174 1.00 0.00 C ATOM 400 CD2 LEU B 6 3.575 4.488 -2.689 1.00 0.00 C ATOM 0 H LEU B 6 1.029 7.568 -1.899 1.00 0.00 H new ATOM 0 HA LEU B 6 1.696 5.388 -3.842 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.416 5.257 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.281 4.196 -1.717 1.00 0.00 H new ATOM 0 HG LEU B 6 2.631 3.235 -1.211 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.698 2.020 -3.383 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.028 2.180 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.614 3.240 -4.093 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.375 3.777 -2.894 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.300 5.001 -3.611 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.918 5.218 -1.956 1.00 0.00 H new ATOM 412 N CYS B 7 -0.583 6.222 -4.668 1.00 0.00 N ATOM 413 CA CYS B 7 -1.983 6.352 -5.171 1.00 0.00 C ATOM 414 C CYS B 7 -2.170 5.465 -6.408 1.00 0.00 C ATOM 415 O CYS B 7 -1.227 5.149 -7.107 1.00 0.00 O ATOM 416 CB CYS B 7 -2.253 7.810 -5.555 1.00 0.00 C ATOM 417 SG CYS B 7 -1.881 8.890 -4.153 1.00 0.00 S ATOM 0 H CYS B 7 0.143 6.438 -5.351 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.676 6.041 -4.390 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.642 8.089 -6.413 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.295 7.931 -5.853 1.00 0.00 H new ATOM 422 N GLY B 8 -3.383 5.073 -6.692 1.00 0.00 N ATOM 423 CA GLY B 8 -3.639 4.221 -7.892 1.00 0.00 C ATOM 424 C GLY B 8 -2.946 2.862 -7.748 1.00 0.00 C ATOM 425 O GLY B 8 -2.577 2.449 -6.666 1.00 0.00 O ATOM 0 H GLY B 8 -4.211 5.306 -6.144 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.712 4.076 -8.019 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.277 4.727 -8.787 1.00 0.00 H new ATOM 429 N SER B 9 -2.774 2.165 -8.841 1.00 0.00 N ATOM 430 CA SER B 9 -2.114 0.825 -8.797 1.00 0.00 C ATOM 431 C SER B 9 -0.771 0.921 -8.067 1.00 0.00 C ATOM 432 O SER B 9 -0.224 -0.070 -7.625 1.00 0.00 O ATOM 433 CB SER B 9 -1.886 0.330 -10.225 1.00 0.00 C ATOM 434 OG SER B 9 -2.897 0.862 -11.071 1.00 0.00 O ATOM 0 H SER B 9 -3.065 2.469 -9.770 1.00 0.00 H new ATOM 0 HA SER B 9 -2.757 0.126 -8.261 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.901 0.638 -10.577 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.908 -0.759 -10.253 1.00 0.00 H new ATOM 0 HG SER B 9 -2.754 0.549 -11.989 1.00 0.00 H new ATOM 440 N ASP B 10 -0.235 2.102 -7.935 1.00 0.00 N ATOM 441 CA ASP B 10 1.069 2.246 -7.225 1.00 0.00 C ATOM 442 C ASP B 10 1.044 1.394 -5.956 1.00 0.00 C ATOM 443 O ASP B 10 2.016 0.755 -5.608 1.00 0.00 O ATOM 444 CB ASP B 10 1.293 3.710 -6.864 1.00 0.00 C ATOM 445 CG ASP B 10 1.199 4.566 -8.129 1.00 0.00 C ATOM 446 OD1 ASP B 10 0.678 4.074 -9.116 1.00 0.00 O ATOM 447 OD2 ASP B 10 1.649 5.699 -8.089 1.00 0.00 O ATOM 0 H ASP B 10 -0.640 2.970 -8.285 1.00 0.00 H new ATOM 0 HA ASP B 10 1.881 1.911 -7.870 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.549 4.034 -6.136 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.271 3.836 -6.398 1.00 0.00 H new ATOM 452 N LEU B 11 -0.066 1.365 -5.269 1.00 0.00 N ATOM 453 CA LEU B 11 -0.153 0.533 -4.036 1.00 0.00 C ATOM 454 C LEU B 11 -0.102 -0.933 -4.434 1.00 0.00 C ATOM 455 O LEU B 11 0.866 -1.628 -4.198 1.00 0.00 O ATOM 456 CB LEU B 11 -1.476 0.795 -3.315 1.00 0.00 C ATOM 457 CG LEU B 11 -1.509 2.221 -2.767 1.00 0.00 C ATOM 458 CD1 LEU B 11 -2.956 2.709 -2.713 1.00 0.00 C ATOM 459 CD2 LEU B 11 -0.917 2.230 -1.356 1.00 0.00 C ATOM 0 H LEU B 11 -0.914 1.880 -5.508 1.00 0.00 H new ATOM 0 HA LEU B 11 0.675 0.785 -3.374 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.308 0.643 -4.002 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.601 0.082 -2.500 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.927 2.878 -3.414 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.983 3.726 -2.322 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.383 2.694 -3.716 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.536 2.055 -2.062 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.938 3.245 -0.959 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.504 1.576 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.113 1.875 -1.391 1.00 0.00 H new ATOM 471 N VAL B 12 -1.148 -1.404 -5.039 1.00 0.00 N ATOM 472 CA VAL B 12 -1.193 -2.825 -5.463 1.00 0.00 C ATOM 473 C VAL B 12 0.107 -3.189 -6.170 1.00 0.00 C ATOM 474 O VAL B 12 0.623 -4.266 -5.999 1.00 0.00 O ATOM 475 CB VAL B 12 -2.351 -3.035 -6.426 1.00 0.00 C ATOM 476 CG1 VAL B 12 -3.670 -2.766 -5.705 1.00 0.00 C ATOM 477 CG2 VAL B 12 -2.205 -2.083 -7.604 1.00 0.00 C ATOM 0 H VAL B 12 -1.983 -0.861 -5.261 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.325 -3.455 -4.583 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.344 -4.063 -6.788 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.500 -2.917 -6.396 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.770 -3.450 -4.863 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.683 -1.739 -5.341 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.034 -2.231 -8.296 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.213 -1.054 -7.244 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.264 -2.281 -8.117 1.00 0.00 H new ATOM 487 N GLU B 13 0.639 -2.302 -6.963 1.00 0.00 N ATOM 488 CA GLU B 13 1.912 -2.612 -7.671 1.00 0.00 C ATOM 489 C GLU B 13 3.046 -2.650 -6.647 1.00 0.00 C ATOM 490 O GLU B 13 3.901 -3.516 -6.675 1.00 0.00 O ATOM 491 CB GLU B 13 2.197 -1.530 -8.715 1.00 0.00 C ATOM 492 CG GLU B 13 1.077 -1.521 -9.759 1.00 0.00 C ATOM 493 CD GLU B 13 1.677 -1.311 -11.151 1.00 0.00 C ATOM 494 OE1 GLU B 13 2.679 -0.623 -11.247 1.00 0.00 O ATOM 495 OE2 GLU B 13 1.124 -1.845 -12.099 1.00 0.00 O ATOM 0 H GLU B 13 0.249 -1.378 -7.151 1.00 0.00 H new ATOM 0 HA GLU B 13 1.832 -3.576 -8.173 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.268 -0.555 -8.234 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.156 -1.718 -9.197 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.528 -2.462 -9.726 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.364 -0.728 -9.536 1.00 0.00 H new ATOM 502 N ALA B 14 3.044 -1.726 -5.726 1.00 0.00 N ATOM 503 CA ALA B 14 4.108 -1.713 -4.682 1.00 0.00 C ATOM 504 C ALA B 14 3.831 -2.853 -3.711 1.00 0.00 C ATOM 505 O ALA B 14 4.721 -3.405 -3.095 1.00 0.00 O ATOM 506 CB ALA B 14 4.084 -0.379 -3.934 1.00 0.00 C ATOM 0 H ALA B 14 2.352 -0.980 -5.651 1.00 0.00 H new ATOM 0 HA ALA B 14 5.089 -1.837 -5.141 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.864 -0.375 -3.172 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.259 0.435 -4.637 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.112 -0.246 -3.459 1.00 0.00 H new ATOM 512 N LEU B 15 2.591 -3.222 -3.601 1.00 0.00 N ATOM 513 CA LEU B 15 2.207 -4.342 -2.708 1.00 0.00 C ATOM 514 C LEU B 15 2.447 -5.640 -3.469 1.00 0.00 C ATOM 515 O LEU B 15 3.057 -6.574 -2.990 1.00 0.00 O ATOM 516 CB LEU B 15 0.725 -4.225 -2.380 1.00 0.00 C ATOM 517 CG LEU B 15 0.522 -3.213 -1.266 1.00 0.00 C ATOM 518 CD1 LEU B 15 -0.741 -2.404 -1.560 1.00 0.00 C ATOM 519 CD2 LEU B 15 0.367 -3.958 0.057 1.00 0.00 C ATOM 0 H LEU B 15 1.815 -2.788 -4.100 1.00 0.00 H new ATOM 0 HA LEU B 15 2.787 -4.321 -1.785 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.170 -3.919 -3.267 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.333 -5.196 -2.078 1.00 0.00 H new ATOM 0 HG LEU B 15 1.377 -2.540 -1.202 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.898 -1.673 -0.767 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.628 -1.887 -2.513 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.599 -3.074 -1.611 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.221 -3.240 0.864 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.495 -4.622 0.002 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.265 -4.544 0.252 1.00 0.00 H new ATOM 531 N TYR B 16 1.974 -5.670 -4.674 1.00 0.00 N ATOM 532 CA TYR B 16 2.150 -6.855 -5.544 1.00 0.00 C ATOM 533 C TYR B 16 3.574 -7.337 -5.448 1.00 0.00 C ATOM 534 O TYR B 16 3.880 -8.487 -5.691 1.00 0.00 O ATOM 535 CB TYR B 16 1.935 -6.425 -6.985 1.00 0.00 C ATOM 536 CG TYR B 16 0.597 -6.875 -7.473 1.00 0.00 C ATOM 537 CD1 TYR B 16 0.247 -8.227 -7.422 1.00 0.00 C ATOM 538 CD2 TYR B 16 -0.288 -5.932 -7.990 1.00 0.00 C ATOM 539 CE1 TYR B 16 -1.009 -8.637 -7.892 1.00 0.00 C ATOM 540 CE2 TYR B 16 -1.543 -6.334 -8.463 1.00 0.00 C ATOM 541 CZ TYR B 16 -1.905 -7.688 -8.415 1.00 0.00 C ATOM 542 OH TYR B 16 -3.140 -8.090 -8.883 1.00 0.00 O ATOM 0 H TYR B 16 1.459 -4.902 -5.104 1.00 0.00 H new ATOM 0 HA TYR B 16 1.451 -7.634 -5.241 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.010 -5.340 -7.062 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.718 -6.844 -7.616 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.940 -8.952 -7.023 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.006 -4.890 -8.026 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.288 -9.680 -7.852 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.230 -5.604 -8.864 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.636 -7.310 -9.209 1.00 0.00 H new ATOM 552 N LEU B 17 4.461 -6.445 -5.157 1.00 0.00 N ATOM 553 CA LEU B 17 5.879 -6.836 -5.117 1.00 0.00 C ATOM 554 C LEU B 17 6.312 -7.197 -3.696 1.00 0.00 C ATOM 555 O LEU B 17 7.148 -8.054 -3.491 1.00 0.00 O ATOM 556 CB LEU B 17 6.724 -5.675 -5.636 1.00 0.00 C ATOM 557 CG LEU B 17 7.331 -6.051 -6.987 1.00 0.00 C ATOM 558 CD1 LEU B 17 6.212 -6.376 -7.977 1.00 0.00 C ATOM 559 CD2 LEU B 17 8.153 -4.876 -7.519 1.00 0.00 C ATOM 0 H LEU B 17 4.266 -5.466 -4.946 1.00 0.00 H new ATOM 0 HA LEU B 17 6.021 -7.716 -5.744 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.109 -4.781 -5.738 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.514 -5.439 -4.923 1.00 0.00 H new ATOM 0 HG LEU B 17 7.974 -6.923 -6.866 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.645 -6.644 -8.941 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.623 -7.212 -7.599 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.569 -5.504 -8.098 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.587 -5.142 -8.483 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.508 -4.006 -7.640 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.951 -4.641 -6.814 1.00 0.00 H new ATOM 571 N VAL B 18 5.763 -6.545 -2.719 1.00 0.00 N ATOM 572 CA VAL B 18 6.157 -6.840 -1.311 1.00 0.00 C ATOM 573 C VAL B 18 5.303 -7.978 -0.759 1.00 0.00 C ATOM 574 O VAL B 18 5.649 -8.608 0.220 1.00 0.00 O ATOM 575 CB VAL B 18 5.940 -5.593 -0.461 1.00 0.00 C ATOM 576 CG1 VAL B 18 6.878 -4.492 -0.939 1.00 0.00 C ATOM 577 CG2 VAL B 18 4.500 -5.127 -0.616 1.00 0.00 C ATOM 0 H VAL B 18 5.056 -5.818 -2.829 1.00 0.00 H new ATOM 0 HA VAL B 18 7.206 -7.133 -1.284 1.00 0.00 H new ATOM 0 HB VAL B 18 6.143 -5.820 0.586 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.727 -3.598 -0.335 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.911 -4.826 -0.841 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.668 -4.263 -1.984 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.339 -4.235 -0.010 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.303 -4.895 -1.663 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.825 -5.916 -0.286 1.00 0.00 H new ATOM 587 N CYS B 19 4.186 -8.236 -1.370 1.00 0.00 N ATOM 588 CA CYS B 19 3.303 -9.323 -0.874 1.00 0.00 C ATOM 589 C CYS B 19 3.577 -10.605 -1.656 1.00 0.00 C ATOM 590 O CYS B 19 3.525 -11.697 -1.125 1.00 0.00 O ATOM 591 CB CYS B 19 1.846 -8.914 -1.069 1.00 0.00 C ATOM 592 SG CYS B 19 1.655 -7.150 -0.716 1.00 0.00 S ATOM 0 H CYS B 19 3.845 -7.740 -2.194 1.00 0.00 H new ATOM 0 HA CYS B 19 3.500 -9.497 0.184 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.532 -9.126 -2.091 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.203 -9.498 -0.411 1.00 0.00 H new ATOM 597 N GLY B 20 3.863 -10.475 -2.915 1.00 0.00 N ATOM 598 CA GLY B 20 4.138 -11.681 -3.747 1.00 0.00 C ATOM 599 C GLY B 20 2.817 -12.283 -4.222 1.00 0.00 C ATOM 600 O GLY B 20 2.600 -13.474 -4.132 1.00 0.00 O ATOM 0 H GLY B 20 3.920 -9.585 -3.410 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.756 -11.412 -4.603 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.698 -12.416 -3.168 1.00 0.00 H new ATOM 604 N GLU B 21 1.930 -11.467 -4.725 1.00 0.00 N ATOM 605 CA GLU B 21 0.622 -11.994 -5.205 1.00 0.00 C ATOM 606 C GLU B 21 -0.197 -12.505 -4.020 1.00 0.00 C ATOM 607 O GLU B 21 -1.249 -13.088 -4.189 1.00 0.00 O ATOM 608 CB GLU B 21 0.867 -13.148 -6.173 1.00 0.00 C ATOM 609 CG GLU B 21 0.539 -12.700 -7.597 1.00 0.00 C ATOM 610 CD GLU B 21 -0.896 -13.103 -7.943 1.00 0.00 C ATOM 611 OE1 GLU B 21 -1.177 -14.290 -7.932 1.00 0.00 O ATOM 612 OE2 GLU B 21 -1.691 -12.217 -8.211 1.00 0.00 O ATOM 0 H GLU B 21 2.055 -10.460 -4.824 1.00 0.00 H new ATOM 0 HA GLU B 21 0.077 -11.195 -5.707 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.906 -13.472 -6.113 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.250 -14.004 -5.899 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.656 -11.620 -7.685 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.235 -13.155 -8.302 1.00 0.00 H new ATOM 619 N ARG B 22 0.276 -12.299 -2.823 1.00 0.00 N ATOM 620 CA ARG B 22 -0.478 -12.783 -1.633 1.00 0.00 C ATOM 621 C ARG B 22 -1.807 -12.031 -1.517 1.00 0.00 C ATOM 622 O ARG B 22 -2.647 -12.363 -0.704 1.00 0.00 O ATOM 623 CB ARG B 22 0.348 -12.544 -0.367 1.00 0.00 C ATOM 624 CG ARG B 22 -0.075 -13.543 0.712 1.00 0.00 C ATOM 625 CD ARG B 22 0.661 -13.230 2.016 1.00 0.00 C ATOM 626 NE ARG B 22 2.036 -13.800 1.958 1.00 0.00 N ATOM 627 CZ ARG B 22 2.810 -13.750 3.007 1.00 0.00 C ATOM 628 NH1 ARG B 22 2.379 -14.187 4.159 1.00 0.00 N ATOM 629 NH2 ARG B 22 4.018 -13.266 2.904 1.00 0.00 N ATOM 0 H ARG B 22 1.151 -11.817 -2.617 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.673 -13.849 -1.747 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.410 -12.656 -0.586 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.202 -11.524 -0.011 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.152 -13.490 0.869 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.151 -14.559 0.390 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.709 -12.152 2.170 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.117 -13.649 2.863 1.00 0.00 H new ATOM 0 HE ARG B 22 2.373 -14.230 1.097 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.436 -14.568 4.240 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.985 -14.147 4.979 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.357 -12.927 2.004 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.623 -13.227 3.724 1.00 0.00 H new ATOM 643 N GLY B 23 -2.006 -11.019 -2.317 1.00 0.00 N ATOM 644 CA GLY B 23 -3.280 -10.249 -2.237 1.00 0.00 C ATOM 645 C GLY B 23 -3.094 -9.080 -1.273 1.00 0.00 C ATOM 646 O GLY B 23 -2.061 -8.940 -0.649 1.00 0.00 O ATOM 0 H GLY B 23 -1.344 -10.693 -3.021 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.561 -9.882 -3.224 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.089 -10.894 -1.895 1.00 0.00 H new ATOM 650 N PHE B 24 -4.078 -8.233 -1.145 1.00 0.00 N ATOM 651 CA PHE B 24 -3.932 -7.075 -0.217 1.00 0.00 C ATOM 652 C PHE B 24 -5.297 -6.673 0.334 1.00 0.00 C ATOM 653 O PHE B 24 -6.293 -7.332 0.112 1.00 0.00 O ATOM 654 CB PHE B 24 -3.338 -5.869 -0.955 1.00 0.00 C ATOM 655 CG PHE B 24 -2.842 -6.266 -2.327 1.00 0.00 C ATOM 656 CD1 PHE B 24 -1.648 -6.987 -2.461 1.00 0.00 C ATOM 657 CD2 PHE B 24 -3.576 -5.908 -3.466 1.00 0.00 C ATOM 658 CE1 PHE B 24 -1.189 -7.351 -3.734 1.00 0.00 C ATOM 659 CE2 PHE B 24 -3.116 -6.271 -4.738 1.00 0.00 C ATOM 660 CZ PHE B 24 -1.923 -6.994 -4.873 1.00 0.00 C ATOM 0 H PHE B 24 -4.969 -8.291 -1.638 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.270 -7.374 0.596 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.092 -5.088 -1.049 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.516 -5.451 -0.374 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.082 -7.262 -1.583 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.496 -5.352 -3.363 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.269 -7.907 -3.837 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.681 -5.994 -5.616 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.570 -7.276 -5.854 1.00 0.00 H new ATOM 670 N PHE B 25 -5.344 -5.579 1.042 1.00 0.00 N ATOM 671 CA PHE B 25 -6.633 -5.099 1.606 1.00 0.00 C ATOM 672 C PHE B 25 -6.979 -3.762 0.949 1.00 0.00 C ATOM 673 O PHE B 25 -7.714 -2.959 1.489 1.00 0.00 O ATOM 674 CB PHE B 25 -6.491 -4.914 3.117 1.00 0.00 C ATOM 675 CG PHE B 25 -7.850 -4.680 3.728 1.00 0.00 C ATOM 676 CD1 PHE B 25 -8.663 -5.770 4.067 1.00 0.00 C ATOM 677 CD2 PHE B 25 -8.301 -3.373 3.955 1.00 0.00 C ATOM 678 CE1 PHE B 25 -9.925 -5.554 4.635 1.00 0.00 C ATOM 679 CE2 PHE B 25 -9.563 -3.156 4.522 1.00 0.00 C ATOM 680 CZ PHE B 25 -10.375 -4.247 4.862 1.00 0.00 C ATOM 0 H PHE B 25 -4.537 -4.993 1.255 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.424 -5.824 1.413 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.029 -5.796 3.560 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.835 -4.070 3.330 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.316 -6.777 3.890 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.675 -2.533 3.693 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.551 -6.394 4.898 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.911 -2.149 4.697 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.348 -4.080 5.299 1.00 0.00 H new ATOM 690 N TYR B 26 -6.443 -3.524 -0.218 1.00 0.00 N ATOM 691 CA TYR B 26 -6.720 -2.247 -0.931 1.00 0.00 C ATOM 692 C TYR B 26 -8.091 -2.333 -1.605 1.00 0.00 C ATOM 693 O TYR B 26 -8.287 -3.083 -2.541 1.00 0.00 O ATOM 694 CB TYR B 26 -5.641 -2.028 -1.994 1.00 0.00 C ATOM 695 CG TYR B 26 -6.012 -0.860 -2.872 1.00 0.00 C ATOM 696 CD1 TYR B 26 -6.841 -1.056 -3.983 1.00 0.00 C ATOM 697 CD2 TYR B 26 -5.518 0.417 -2.582 1.00 0.00 C ATOM 698 CE1 TYR B 26 -7.178 0.027 -4.805 1.00 0.00 C ATOM 699 CE2 TYR B 26 -5.855 1.501 -3.402 1.00 0.00 C ATOM 700 CZ TYR B 26 -6.686 1.306 -4.515 1.00 0.00 C ATOM 701 OH TYR B 26 -7.017 2.374 -5.325 1.00 0.00 O ATOM 0 H TYR B 26 -5.821 -4.165 -0.710 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.715 -1.417 -0.225 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.679 -1.843 -1.515 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.528 -2.927 -2.600 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.221 -2.042 -4.206 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.877 0.566 -1.726 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.817 -0.124 -5.662 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.475 2.487 -3.178 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.593 3.188 -4.982 1.00 0.00 H new ATOM 711 N THR B 27 -9.045 -1.578 -1.133 1.00 0.00 N ATOM 712 CA THR B 27 -10.401 -1.628 -1.744 1.00 0.00 C ATOM 713 C THR B 27 -10.644 -0.361 -2.567 1.00 0.00 C ATOM 714 O THR B 27 -9.746 0.422 -2.800 1.00 0.00 O ATOM 715 CB THR B 27 -11.455 -1.728 -0.639 1.00 0.00 C ATOM 716 OG1 THR B 27 -11.801 -0.423 -0.199 1.00 0.00 O ATOM 717 CG2 THR B 27 -10.894 -2.535 0.535 1.00 0.00 C ATOM 0 H THR B 27 -8.943 -0.930 -0.352 1.00 0.00 H new ATOM 0 HA THR B 27 -10.471 -2.499 -2.395 1.00 0.00 H new ATOM 0 HB THR B 27 -12.342 -2.228 -1.027 1.00 0.00 H new ATOM 0 HG1 THR B 27 -12.477 -0.485 0.508 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.646 -2.605 1.321 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.630 -3.536 0.195 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.006 -2.039 0.926 1.00 0.00 H new