USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 1 CYS N :NH3+ 130:sc= 0.0308 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -176:sc= 0 (180deg=-0.0394) USER MOD Single : A 25 THR OG1 : rot 13:sc= 0.761 USER MOD Single : A 30 TYR OH : rot 174:sc= -0.331 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.508 4.318 -5.171 1.00 0.00 N ATOM 2 CA CYS A 1 -10.937 3.051 -4.646 1.00 0.00 C ATOM 3 C CYS A 1 -9.549 2.800 -5.225 1.00 0.00 C ATOM 4 O CYS A 1 -9.275 3.157 -6.375 1.00 0.00 O ATOM 5 CB CYS A 1 -11.860 1.876 -4.987 1.00 0.00 C ATOM 6 SG CYS A 1 -11.332 0.280 -4.279 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.470 4.144 -5.526 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.542 5.025 -4.409 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.912 4.673 -5.946 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.851 3.140 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -12.865 2.103 -4.632 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.919 1.778 -6.071 1.00 0.00 H new ATOM 13 N VAL A 2 -8.681 2.185 -4.416 1.00 0.00 N ATOM 14 CA VAL A 2 -7.315 1.868 -4.828 1.00 0.00 C ATOM 15 C VAL A 2 -7.041 0.381 -4.559 1.00 0.00 C ATOM 16 O VAL A 2 -6.489 0.005 -3.519 1.00 0.00 O ATOM 17 CB VAL A 2 -6.249 2.764 -4.112 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.886 2.647 -4.793 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.679 4.229 -4.073 1.00 0.00 C ATOM 0 H VAL A 2 -8.906 1.896 -3.464 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.227 2.077 -5.894 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.167 2.401 -3.087 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.165 3.280 -4.275 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.550 1.611 -4.759 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.969 2.967 -5.832 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.914 4.819 -3.569 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.809 4.597 -5.091 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.621 4.317 -3.532 1.00 0.00 H new ATOM 29 N SER A 3 -7.461 -0.455 -5.511 1.00 0.00 N ATOM 30 CA SER A 3 -7.291 -1.912 -5.422 1.00 0.00 C ATOM 31 C SER A 3 -5.847 -2.352 -5.702 1.00 0.00 C ATOM 32 O SER A 3 -5.338 -3.261 -5.040 1.00 0.00 O ATOM 33 CB SER A 3 -8.243 -2.612 -6.395 1.00 0.00 C ATOM 34 OG SER A 3 -9.594 -2.319 -6.086 1.00 0.00 O ATOM 0 H SER A 3 -7.927 -0.145 -6.364 1.00 0.00 H new ATOM 0 HA SER A 3 -7.528 -2.201 -4.398 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.023 -2.296 -7.415 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.083 -3.689 -6.354 1.00 0.00 H new ATOM 0 HG SER A 3 -10.182 -2.776 -6.723 1.00 0.00 H new ATOM 40 N SER A 4 -5.200 -1.706 -6.682 1.00 0.00 N ATOM 41 CA SER A 4 -3.818 -2.032 -7.051 1.00 0.00 C ATOM 42 C SER A 4 -2.985 -0.769 -7.250 1.00 0.00 C ATOM 43 O SER A 4 -3.420 0.169 -7.925 1.00 0.00 O ATOM 44 CB SER A 4 -3.792 -2.875 -8.329 1.00 0.00 C ATOM 45 OG SER A 4 -4.504 -4.088 -8.155 1.00 0.00 O ATOM 0 H SER A 4 -5.613 -0.954 -7.233 1.00 0.00 H new ATOM 0 HA SER A 4 -3.383 -2.605 -6.232 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.229 -2.308 -9.151 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.760 -3.092 -8.604 1.00 0.00 H new ATOM 0 HG SER A 4 -4.474 -4.607 -8.986 1.00 0.00 H new ATOM 51 N GLY A 5 -1.786 -0.761 -6.656 1.00 0.00 N ATOM 52 CA GLY A 5 -0.886 0.379 -6.775 1.00 0.00 C ATOM 53 C GLY A 5 -0.334 0.841 -5.439 1.00 0.00 C ATOM 54 O GLY A 5 -0.508 0.165 -4.419 1.00 0.00 O ATOM 0 H GLY A 5 -1.423 -1.530 -6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.058 0.114 -7.432 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.416 1.206 -7.248 1.00 0.00 H new ATOM 58 N ILE A 6 0.335 2.001 -5.454 1.00 0.00 N ATOM 59 CA ILE A 6 0.928 2.589 -4.246 1.00 0.00 C ATOM 60 C ILE A 6 -0.057 3.562 -3.593 1.00 0.00 C ATOM 61 O ILE A 6 -0.900 4.156 -4.275 1.00 0.00 O ATOM 62 CB ILE A 6 2.283 3.316 -4.565 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.332 2.339 -5.170 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.864 4.036 -3.334 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.640 1.095 -4.337 1.00 0.00 C ATOM 0 H ILE A 6 0.480 2.555 -6.298 1.00 0.00 H new ATOM 0 HA ILE A 6 1.142 1.778 -3.550 1.00 0.00 H new ATOM 0 HB ILE A 6 2.053 4.075 -5.313 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.979 2.019 -6.150 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.261 2.886 -5.329 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.800 4.523 -3.606 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.154 4.785 -2.982 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.049 3.311 -2.542 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.383 0.486 -4.853 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.030 1.396 -3.364 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.728 0.515 -4.199 1.00 0.00 H new ATOM 77 N VAL A 7 0.065 3.714 -2.271 1.00 0.00 N ATOM 78 CA VAL A 7 -0.808 4.615 -1.514 1.00 0.00 C ATOM 79 C VAL A 7 -0.043 5.333 -0.406 1.00 0.00 C ATOM 80 O VAL A 7 0.831 4.749 0.236 1.00 0.00 O ATOM 81 CB VAL A 7 -2.050 3.890 -0.905 1.00 0.00 C ATOM 82 CG1 VAL A 7 -3.083 3.608 -1.983 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.683 2.591 -0.180 1.00 0.00 C ATOM 0 H VAL A 7 0.758 3.226 -1.704 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.171 5.347 -2.235 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.472 4.566 -0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.942 3.103 -1.541 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.406 4.547 -2.432 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.643 2.972 -2.751 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.586 2.131 0.222 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.208 1.905 -0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.994 2.812 0.635 1.00 0.00 H new ATOM 93 N ASP A 8 -0.378 6.610 -0.204 1.00 0.00 N ATOM 94 CA ASP A 8 0.241 7.426 0.847 1.00 0.00 C ATOM 95 C ASP A 8 -0.576 7.315 2.141 1.00 0.00 C ATOM 96 O ASP A 8 -0.340 8.042 3.114 1.00 0.00 O ATOM 97 CB ASP A 8 0.341 8.890 0.395 1.00 0.00 C ATOM 98 CG ASP A 8 1.363 9.094 -0.708 1.00 0.00 C ATOM 99 OD1 ASP A 8 2.544 9.337 -0.386 1.00 0.00 O ATOM 100 OD2 ASP A 8 0.981 9.011 -1.894 1.00 0.00 O ATOM 0 H ASP A 8 -1.078 7.104 -0.757 1.00 0.00 H new ATOM 0 HA ASP A 8 1.249 7.057 1.037 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.636 9.226 0.046 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.606 9.513 1.250 1.00 0.00 H new ATOM 105 N ALA A 9 -1.528 6.370 2.132 1.00 0.00 N ATOM 106 CA ALA A 9 -2.420 6.121 3.263 1.00 0.00 C ATOM 107 C ALA A 9 -2.570 4.611 3.521 1.00 0.00 C ATOM 108 O ALA A 9 -1.748 3.813 3.060 1.00 0.00 O ATOM 109 CB ALA A 9 -3.775 6.779 2.997 1.00 0.00 C ATOM 0 H ALA A 9 -1.698 5.757 1.334 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.990 6.560 4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.441 6.594 3.840 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.639 7.853 2.871 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.212 6.359 2.091 1.00 0.00 H new ATOM 115 N CYS A 10 -3.627 4.229 4.263 1.00 0.00 N ATOM 116 CA CYS A 10 -3.908 2.828 4.608 1.00 0.00 C ATOM 117 C CYS A 10 -5.400 2.651 4.886 1.00 0.00 C ATOM 118 O CYS A 10 -5.992 1.631 4.520 1.00 0.00 O ATOM 119 CB CYS A 10 -3.091 2.384 5.832 1.00 0.00 C ATOM 120 SG CYS A 10 -3.281 0.621 6.264 1.00 0.00 S ATOM 0 H CYS A 10 -4.310 4.887 4.639 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.619 2.204 3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.037 2.588 5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.385 2.990 6.689 1.00 0.00 H new ATOM 125 N SER A 11 -5.994 3.662 5.541 1.00 0.00 N ATOM 126 CA SER A 11 -7.423 3.664 5.873 1.00 0.00 C ATOM 127 C SER A 11 -8.253 4.226 4.714 1.00 0.00 C ATOM 128 O SER A 11 -9.462 3.988 4.636 1.00 0.00 O ATOM 129 CB SER A 11 -7.672 4.484 7.139 1.00 0.00 C ATOM 130 OG SER A 11 -6.962 3.950 8.242 1.00 0.00 O ATOM 0 H SER A 11 -5.497 4.496 5.853 1.00 0.00 H new ATOM 0 HA SER A 11 -7.731 2.633 6.050 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.367 5.517 6.972 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.739 4.499 7.362 1.00 0.00 H new ATOM 0 HG SER A 11 -7.137 4.494 9.038 1.00 0.00 H new ATOM 136 N GLU A 12 -7.584 4.972 3.818 1.00 0.00 N ATOM 137 CA GLU A 12 -8.232 5.567 2.641 1.00 0.00 C ATOM 138 C GLU A 12 -8.282 4.565 1.484 1.00 0.00 C ATOM 139 O GLU A 12 -9.168 4.644 0.628 1.00 0.00 O ATOM 140 CB GLU A 12 -7.495 6.836 2.202 1.00 0.00 C ATOM 141 CG GLU A 12 -7.709 8.025 3.128 1.00 0.00 C ATOM 142 CD GLU A 12 -6.974 9.266 2.663 1.00 0.00 C ATOM 143 OE1 GLU A 12 -7.566 10.052 1.893 1.00 0.00 O ATOM 144 OE2 GLU A 12 -5.807 9.452 3.067 1.00 0.00 O ATOM 0 H GLU A 12 -6.587 5.177 3.890 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.253 5.832 2.918 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.428 6.622 2.142 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.823 7.106 1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.775 8.242 3.194 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.374 7.764 4.132 1.00 0.00 H new ATOM 151 N CYS A 13 -7.318 3.625 1.469 1.00 0.00 N ATOM 152 CA CYS A 13 -7.249 2.577 0.437 1.00 0.00 C ATOM 153 C CYS A 13 -8.334 1.517 0.678 1.00 0.00 C ATOM 154 O CYS A 13 -8.919 1.461 1.765 1.00 0.00 O ATOM 155 CB CYS A 13 -5.858 1.925 0.438 1.00 0.00 C ATOM 156 SG CYS A 13 -5.425 1.097 -1.127 1.00 0.00 S ATOM 0 H CYS A 13 -6.574 3.572 2.164 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.422 3.034 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.110 2.689 0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.810 1.197 1.248 1.00 0.00 H new ATOM 161 N CYS A 14 -8.597 0.678 -0.334 1.00 0.00 N ATOM 162 CA CYS A 14 -9.619 -0.374 -0.237 1.00 0.00 C ATOM 163 C CYS A 14 -9.069 -1.651 0.427 1.00 0.00 C ATOM 164 O CYS A 14 -9.567 -2.761 0.192 1.00 0.00 O ATOM 165 CB CYS A 14 -10.185 -0.676 -1.631 1.00 0.00 C ATOM 166 SG CYS A 14 -11.263 0.641 -2.284 1.00 0.00 S ATOM 0 H CYS A 14 -8.114 0.708 -1.232 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.423 -0.009 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.358 -0.833 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.748 -1.608 -1.591 1.00 0.00 H new ATOM 171 N GLU A 15 -8.054 -1.469 1.277 1.00 0.00 N ATOM 172 CA GLU A 15 -7.420 -2.572 1.999 1.00 0.00 C ATOM 173 C GLU A 15 -7.452 -2.313 3.521 1.00 0.00 C ATOM 174 O GLU A 15 -6.565 -1.634 4.052 1.00 0.00 O ATOM 175 CB GLU A 15 -5.979 -2.763 1.504 1.00 0.00 C ATOM 176 CG GLU A 15 -5.884 -3.445 0.145 1.00 0.00 C ATOM 177 CD GLU A 15 -5.937 -4.958 0.240 1.00 0.00 C ATOM 178 OE1 GLU A 15 -4.900 -5.606 -0.010 1.00 0.00 O ATOM 179 OE2 GLU A 15 -7.017 -5.495 0.566 1.00 0.00 O ATOM 0 H GLU A 15 -7.651 -0.555 1.482 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.977 -3.489 1.804 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.492 -1.790 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.428 -3.353 2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.700 -3.097 -0.489 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.954 -3.149 -0.341 1.00 0.00 H new ATOM 186 N PRO A 16 -8.496 -2.820 4.252 1.00 0.00 N ATOM 187 CA PRO A 16 -8.614 -2.630 5.711 1.00 0.00 C ATOM 188 C PRO A 16 -7.739 -3.592 6.529 1.00 0.00 C ATOM 189 O PRO A 16 -7.190 -3.205 7.564 1.00 0.00 O ATOM 190 CB PRO A 16 -10.104 -2.898 6.001 1.00 0.00 C ATOM 191 CG PRO A 16 -10.754 -3.168 4.679 1.00 0.00 C ATOM 192 CD PRO A 16 -9.656 -3.575 3.738 1.00 0.00 C ATOM 0 HA PRO A 16 -8.274 -1.635 5.998 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.221 -3.749 6.672 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.564 -2.040 6.491 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.501 -3.957 4.768 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.270 -2.281 4.312 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.481 -4.651 3.760 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.887 -3.310 2.706 1.00 0.00 H new ATOM 200 N ASP A 17 -7.619 -4.841 6.057 1.00 0.00 N ATOM 201 CA ASP A 17 -6.828 -5.865 6.750 1.00 0.00 C ATOM 202 C ASP A 17 -5.557 -6.227 5.980 1.00 0.00 C ATOM 203 O ASP A 17 -4.510 -6.469 6.588 1.00 0.00 O ATOM 204 CB ASP A 17 -7.670 -7.124 6.978 1.00 0.00 C ATOM 205 CG ASP A 17 -8.759 -6.921 8.015 1.00 0.00 C ATOM 206 OD1 ASP A 17 -9.879 -6.522 7.630 1.00 0.00 O ATOM 207 OD2 ASP A 17 -8.492 -7.160 9.211 1.00 0.00 O ATOM 0 H ASP A 17 -8.061 -5.166 5.197 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.529 -5.446 7.711 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.124 -7.428 6.035 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.019 -7.939 7.295 1.00 0.00 H new ATOM 212 N LYS A 18 -5.656 -6.263 4.644 1.00 0.00 N ATOM 213 CA LYS A 18 -4.519 -6.608 3.782 1.00 0.00 C ATOM 214 C LYS A 18 -3.690 -5.358 3.411 1.00 0.00 C ATOM 215 O LYS A 18 -3.120 -5.271 2.315 1.00 0.00 O ATOM 216 CB LYS A 18 -5.035 -7.327 2.523 1.00 0.00 C ATOM 217 CG LYS A 18 -4.045 -8.319 1.927 1.00 0.00 C ATOM 218 CD LYS A 18 -4.615 -9.000 0.691 1.00 0.00 C ATOM 219 CE LYS A 18 -3.637 -10.003 0.095 1.00 0.00 C ATOM 220 NZ LYS A 18 -3.533 -11.243 0.916 1.00 0.00 N ATOM 0 H LYS A 18 -6.516 -6.056 4.136 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.854 -7.277 4.328 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.957 -7.853 2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.286 -6.582 1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.122 -7.801 1.666 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.788 -9.071 2.673 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.543 -9.509 0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.864 -8.247 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.956 -10.263 -0.914 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.653 -9.542 0.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.857 -11.897 0.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.204 -11.000 1.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.466 -11.698 0.977 1.00 0.00 H new ATOM 234 N CYS A 19 -3.612 -4.408 4.352 1.00 0.00 N ATOM 235 CA CYS A 19 -2.860 -3.167 4.157 1.00 0.00 C ATOM 236 C CYS A 19 -1.477 -3.272 4.799 1.00 0.00 C ATOM 237 O CYS A 19 -1.362 -3.593 5.987 1.00 0.00 O ATOM 238 CB CYS A 19 -3.632 -1.985 4.754 1.00 0.00 C ATOM 239 SG CYS A 19 -2.824 -0.362 4.546 1.00 0.00 S ATOM 0 H CYS A 19 -4.066 -4.479 5.263 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.732 -3.002 3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.620 -1.945 4.295 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.782 -2.167 5.818 1.00 0.00 H new ATOM 244 N ILE A 20 -0.436 -3.005 4.004 1.00 0.00 N ATOM 245 CA ILE A 20 0.947 -3.066 4.490 1.00 0.00 C ATOM 246 C ILE A 20 1.543 -1.658 4.526 1.00 0.00 C ATOM 247 O ILE A 20 1.136 -0.781 3.755 1.00 0.00 O ATOM 248 CB ILE A 20 1.852 -4.000 3.621 1.00 0.00 C ATOM 249 CG1 ILE A 20 1.103 -5.268 3.178 1.00 0.00 C ATOM 250 CG2 ILE A 20 3.114 -4.403 4.383 1.00 0.00 C ATOM 251 CD1 ILE A 20 0.439 -5.146 1.823 1.00 0.00 C ATOM 0 H ILE A 20 -0.524 -2.745 3.022 1.00 0.00 H new ATOM 0 HA ILE A 20 0.917 -3.490 5.494 1.00 0.00 H new ATOM 0 HB ILE A 20 2.130 -3.431 2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.804 -6.103 3.155 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.345 -5.509 3.923 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.726 -5.052 3.756 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.682 -3.510 4.644 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.835 -4.935 5.293 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.068 -6.080 1.581 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.288 -4.334 1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.194 -4.936 1.065 1.00 0.00 H new ATOM 263 N ILE A 21 2.509 -1.458 5.424 1.00 0.00 N ATOM 264 CA ILE A 21 3.167 -0.161 5.586 1.00 0.00 C ATOM 265 C ILE A 21 4.580 -0.206 4.990 1.00 0.00 C ATOM 266 O ILE A 21 5.538 -0.615 5.654 1.00 0.00 O ATOM 267 CB ILE A 21 3.219 0.285 7.090 1.00 0.00 C ATOM 268 CG1 ILE A 21 1.828 0.216 7.741 1.00 0.00 C ATOM 269 CG2 ILE A 21 3.781 1.700 7.241 1.00 0.00 C ATOM 270 CD1 ILE A 21 1.547 -1.098 8.443 1.00 0.00 C ATOM 0 H ILE A 21 2.854 -2.182 6.053 1.00 0.00 H new ATOM 0 HA ILE A 21 2.575 0.580 5.048 1.00 0.00 H new ATOM 0 HB ILE A 21 3.886 -0.411 7.599 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.733 1.029 8.460 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.070 0.378 6.975 1.00 0.00 H new ATOM 0 HG21 ILE A 21 3.801 1.973 8.296 1.00 0.00 H new ATOM 0 HG22 ILE A 21 4.793 1.734 6.838 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.150 2.402 6.697 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.548 -1.072 8.878 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.609 -1.915 7.724 1.00 0.00 H new ATOM 0 HD13 ILE A 21 2.282 -1.253 9.233 1.00 0.00 H new ATOM 282 N MET A 22 4.682 0.218 3.715 1.00 0.00 N ATOM 283 CA MET A 22 5.954 0.272 2.953 1.00 0.00 C ATOM 284 C MET A 22 6.675 -1.083 2.931 1.00 0.00 C ATOM 285 O MET A 22 7.208 -1.530 3.954 1.00 0.00 O ATOM 286 CB MET A 22 6.896 1.368 3.502 1.00 0.00 C ATOM 287 CG MET A 22 6.269 2.756 3.581 1.00 0.00 C ATOM 288 SD MET A 22 7.320 3.946 4.437 1.00 0.00 S ATOM 289 CE MET A 22 6.249 5.381 4.478 1.00 0.00 C ATOM 0 H MET A 22 3.877 0.537 3.176 1.00 0.00 H new ATOM 0 HA MET A 22 5.688 0.524 1.927 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.231 1.077 4.498 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.782 1.418 2.870 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.066 3.116 2.573 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.310 2.688 4.095 1.00 0.00 H new ATOM 0 HE1 MET A 22 6.786 6.223 4.914 1.00 0.00 H new ATOM 0 HE2 MET A 22 5.940 5.634 3.464 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.368 5.161 5.081 1.00 0.00 H new ATOM 299 N LEU A 23 6.682 -1.734 1.757 1.00 0.00 N ATOM 300 CA LEU A 23 7.323 -3.044 1.610 1.00 0.00 C ATOM 301 C LEU A 23 7.927 -3.274 0.203 1.00 0.00 C ATOM 302 O LEU A 23 9.130 -3.537 0.114 1.00 0.00 O ATOM 303 CB LEU A 23 6.325 -4.171 1.983 1.00 0.00 C ATOM 304 CG LEU A 23 6.531 -5.534 1.290 1.00 0.00 C ATOM 305 CD1 LEU A 23 7.538 -6.385 2.053 1.00 0.00 C ATOM 306 CD2 LEU A 23 5.204 -6.267 1.153 1.00 0.00 C ATOM 0 H LEU A 23 6.254 -1.375 0.904 1.00 0.00 H new ATOM 0 HA LEU A 23 8.165 -3.067 2.302 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.374 -4.326 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.317 -3.822 1.756 1.00 0.00 H new ATOM 0 HG LEU A 23 6.930 -5.352 0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.666 -7.341 1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.495 -5.866 2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.174 -6.559 3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.367 -7.226 0.662 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.776 -6.433 2.142 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.517 -5.667 0.557 1.00 0.00 H new ATOM 318 N PRO A 24 7.140 -3.187 -0.927 1.00 0.00 N ATOM 319 CA PRO A 24 7.677 -3.459 -2.273 1.00 0.00 C ATOM 320 C PRO A 24 8.602 -2.354 -2.796 1.00 0.00 C ATOM 321 O PRO A 24 8.832 -1.353 -2.113 1.00 0.00 O ATOM 322 CB PRO A 24 6.421 -3.579 -3.158 1.00 0.00 C ATOM 323 CG PRO A 24 5.266 -3.592 -2.221 1.00 0.00 C ATOM 324 CD PRO A 24 5.710 -2.816 -1.019 1.00 0.00 C ATOM 0 HA PRO A 24 8.300 -4.354 -2.270 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.351 -2.743 -3.853 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.450 -4.490 -3.756 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.387 -3.138 -2.677 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.993 -4.612 -1.950 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.574 -1.743 -1.153 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.156 -3.098 -0.123 1.00 0.00 H new ATOM 332 N THR A 25 9.134 -2.562 -4.024 1.00 0.00 N ATOM 333 CA THR A 25 10.060 -1.622 -4.713 1.00 0.00 C ATOM 334 C THR A 25 11.296 -1.274 -3.862 1.00 0.00 C ATOM 335 O THR A 25 11.356 -1.601 -2.673 1.00 0.00 O ATOM 336 CB THR A 25 9.359 -0.309 -5.172 1.00 0.00 C ATOM 337 OG1 THR A 25 8.734 0.349 -4.065 1.00 0.00 O ATOM 338 CG2 THR A 25 8.320 -0.588 -6.252 1.00 0.00 C ATOM 0 H THR A 25 8.932 -3.397 -4.574 1.00 0.00 H new ATOM 0 HA THR A 25 10.392 -2.161 -5.600 1.00 0.00 H new ATOM 0 HB THR A 25 10.128 0.343 -5.586 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.045 -0.054 -3.227 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.847 0.347 -6.552 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.806 -1.043 -7.115 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.563 -1.268 -5.862 1.00 0.00 H new ATOM 346 N TRP A 26 12.292 -0.619 -4.489 1.00 0.00 N ATOM 347 CA TRP A 26 13.538 -0.216 -3.796 1.00 0.00 C ATOM 348 C TRP A 26 13.261 0.730 -2.601 1.00 0.00 C ATOM 349 O TRP A 26 13.794 0.486 -1.515 1.00 0.00 O ATOM 350 CB TRP A 26 14.538 0.442 -4.775 1.00 0.00 C ATOM 351 CG TRP A 26 14.432 -0.075 -6.182 1.00 0.00 C ATOM 352 CD1 TRP A 26 13.444 0.215 -7.077 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.332 -0.971 -6.856 1.00 0.00 C ATOM 354 NE1 TRP A 26 13.650 -0.458 -8.244 1.00 0.00 N ATOM 355 CE2 TRP A 26 14.809 -1.184 -8.145 1.00 0.00 C ATOM 356 CE3 TRP A 26 16.524 -1.614 -6.497 1.00 0.00 C ATOM 357 CZ2 TRP A 26 15.434 -2.014 -9.074 1.00 0.00 C ATOM 358 CZ3 TRP A 26 17.143 -2.434 -7.422 1.00 0.00 C ATOM 359 CH2 TRP A 26 16.597 -2.626 -8.697 1.00 0.00 C ATOM 0 H TRP A 26 12.261 -0.356 -5.474 1.00 0.00 H new ATOM 0 HA TRP A 26 13.984 -1.129 -3.402 1.00 0.00 H new ATOM 0 HB2 TRP A 26 14.373 1.519 -4.780 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.552 0.276 -4.411 1.00 0.00 H new ATOM 0 HD1 TRP A 26 12.617 0.883 -6.888 1.00 0.00 H new ATOM 0 HE1 TRP A 26 13.040 -0.427 -9.061 1.00 0.00 H new ATOM 0 HE3 TRP A 26 16.951 -1.472 -5.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 15.014 -2.168 -10.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 18.063 -2.935 -7.157 1.00 0.00 H new ATOM 0 HH2 TRP A 26 17.106 -3.272 -9.398 1.00 0.00 H new ATOM 370 N PRO A 27 12.434 1.821 -2.758 1.00 0.00 N ATOM 371 CA PRO A 27 12.123 2.739 -1.651 1.00 0.00 C ATOM 372 C PRO A 27 10.921 2.253 -0.812 1.00 0.00 C ATOM 373 O PRO A 27 10.193 1.363 -1.262 1.00 0.00 O ATOM 374 CB PRO A 27 11.779 4.062 -2.366 1.00 0.00 C ATOM 375 CG PRO A 27 11.820 3.776 -3.841 1.00 0.00 C ATOM 376 CD PRO A 27 11.755 2.284 -3.989 1.00 0.00 C ATOM 0 HA PRO A 27 12.950 2.824 -0.947 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.793 4.419 -2.068 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.493 4.842 -2.103 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.984 4.253 -4.352 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.733 4.170 -4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.728 1.925 -4.048 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.265 1.941 -4.889 1.00 0.00 H new ATOM 384 N PRO A 28 10.679 2.817 0.416 1.00 0.00 N ATOM 385 CA PRO A 28 9.544 2.407 1.263 1.00 0.00 C ATOM 386 C PRO A 28 8.215 3.021 0.798 1.00 0.00 C ATOM 387 O PRO A 28 8.027 4.243 0.860 1.00 0.00 O ATOM 388 CB PRO A 28 9.925 2.921 2.667 1.00 0.00 C ATOM 389 CG PRO A 28 11.289 3.526 2.543 1.00 0.00 C ATOM 390 CD PRO A 28 11.473 3.867 1.093 1.00 0.00 C ATOM 0 HA PRO A 28 9.382 1.330 1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.204 3.659 3.019 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.926 2.106 3.391 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.376 4.417 3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 28 12.055 2.827 2.878 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.106 4.867 0.861 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.522 3.836 0.798 1.00 0.00 H new ATOM 398 N ARG A 29 7.305 2.161 0.311 1.00 0.00 N ATOM 399 CA ARG A 29 5.990 2.598 -0.184 1.00 0.00 C ATOM 400 C ARG A 29 4.906 1.562 0.123 1.00 0.00 C ATOM 401 O ARG A 29 5.158 0.356 0.063 1.00 0.00 O ATOM 402 CB ARG A 29 6.043 2.850 -1.700 1.00 0.00 C ATOM 403 CG ARG A 29 6.788 4.119 -2.089 1.00 0.00 C ATOM 404 CD ARG A 29 7.044 4.180 -3.587 1.00 0.00 C ATOM 405 NE ARG A 29 7.720 5.421 -3.979 1.00 0.00 N ATOM 406 CZ ARG A 29 7.932 5.808 -5.245 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.528 5.060 -6.271 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.555 6.955 -5.484 1.00 0.00 N ATOM 0 H ARG A 29 7.458 1.154 0.250 1.00 0.00 H new ATOM 0 HA ARG A 29 5.738 3.526 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.520 1.998 -2.184 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.025 2.906 -2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.209 4.990 -1.782 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.737 4.163 -1.555 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.652 3.326 -3.886 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.097 4.099 -4.120 1.00 0.00 H new ATOM 0 HE ARG A 29 8.053 6.034 -3.235 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.048 4.176 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.698 5.371 -7.227 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.869 7.536 -4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.720 7.255 -6.445 1.00 0.00 H new ATOM 422 N TYR A 30 3.693 2.051 0.440 1.00 0.00 N ATOM 423 CA TYR A 30 2.534 1.193 0.756 1.00 0.00 C ATOM 424 C TYR A 30 2.025 0.497 -0.510 1.00 0.00 C ATOM 425 O TYR A 30 2.270 0.981 -1.619 1.00 0.00 O ATOM 426 CB TYR A 30 1.393 2.032 1.349 1.00 0.00 C ATOM 427 CG TYR A 30 1.701 2.703 2.674 1.00 0.00 C ATOM 428 CD1 TYR A 30 2.515 3.831 2.739 1.00 0.00 C ATOM 429 CD2 TYR A 30 1.158 2.220 3.858 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.779 4.451 3.943 1.00 0.00 C ATOM 431 CE2 TYR A 30 1.419 2.836 5.066 1.00 0.00 C ATOM 432 CZ TYR A 30 2.229 3.950 5.104 1.00 0.00 C ATOM 433 OH TYR A 30 2.489 4.567 6.307 1.00 0.00 O ATOM 0 H TYR A 30 3.488 3.049 0.485 1.00 0.00 H new ATOM 0 HA TYR A 30 2.856 0.446 1.482 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.117 2.801 0.627 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.522 1.390 1.480 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.947 4.227 1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.521 1.348 3.833 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.413 5.324 3.976 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.990 2.446 5.977 1.00 0.00 H new ATOM 0 HH TYR A 30 1.951 4.150 7.012 1.00 0.00 H new ATOM 443 N VAL A 31 1.314 -0.628 -0.349 1.00 0.00 N ATOM 444 CA VAL A 31 0.790 -1.366 -1.501 1.00 0.00 C ATOM 445 C VAL A 31 -0.564 -2.024 -1.187 1.00 0.00 C ATOM 446 O VAL A 31 -0.739 -2.634 -0.128 1.00 0.00 O ATOM 447 CB VAL A 31 1.840 -2.407 -2.022 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.985 -3.619 -1.101 1.00 0.00 C ATOM 449 CG2 VAL A 31 1.536 -2.845 -3.454 1.00 0.00 C ATOM 0 H VAL A 31 1.092 -1.041 0.557 1.00 0.00 H new ATOM 0 HA VAL A 31 0.611 -0.650 -2.303 1.00 0.00 H new ATOM 0 HB VAL A 31 2.800 -1.892 -2.019 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.726 -4.304 -1.514 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.307 -3.289 -0.113 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.026 -4.129 -1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.285 -3.566 -3.781 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.548 -3.305 -3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.557 -1.977 -4.112 1.00 0.00 H new ATOM 459 N CYS A 32 -1.504 -1.877 -2.125 1.00 0.00 N ATOM 460 CA CYS A 32 -2.841 -2.451 -1.994 1.00 0.00 C ATOM 461 C CYS A 32 -3.072 -3.496 -3.082 1.00 0.00 C ATOM 462 O CYS A 32 -2.810 -3.236 -4.260 1.00 0.00 O ATOM 463 CB CYS A 32 -3.910 -1.355 -2.083 1.00 0.00 C ATOM 464 SG CYS A 32 -4.015 -0.275 -0.614 1.00 0.00 S ATOM 0 H CYS A 32 -1.358 -1.359 -2.991 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.917 -2.931 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.707 -0.738 -2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.881 -1.824 -2.243 1.00 0.00 H new ATOM 469 N SER A 33 -3.560 -4.675 -2.680 1.00 0.00 N ATOM 470 CA SER A 33 -3.819 -5.773 -3.621 1.00 0.00 C ATOM 471 C SER A 33 -5.251 -6.306 -3.508 1.00 0.00 C ATOM 472 O SER A 33 -5.572 -7.380 -4.031 1.00 0.00 O ATOM 473 CB SER A 33 -2.815 -6.900 -3.385 1.00 0.00 C ATOM 474 OG SER A 33 -1.498 -6.491 -3.711 1.00 0.00 O ATOM 0 H SER A 33 -3.784 -4.894 -1.709 1.00 0.00 H new ATOM 0 HA SER A 33 -3.701 -5.380 -4.631 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.854 -7.212 -2.341 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.089 -7.766 -3.987 1.00 0.00 H new ATOM 0 HG SER A 33 -0.876 -7.231 -3.549 1.00 0.00 H new ATOM 480 N VAL A 34 -6.098 -5.517 -2.840 1.00 0.00 N ATOM 481 CA VAL A 34 -7.534 -5.817 -2.599 1.00 0.00 C ATOM 482 C VAL A 34 -7.777 -7.270 -2.104 1.00 0.00 C ATOM 483 O VAL A 34 -7.708 -8.210 -2.924 1.00 0.00 O ATOM 484 CB VAL A 34 -8.437 -5.439 -3.839 1.00 0.00 C ATOM 485 CG1 VAL A 34 -8.193 -6.316 -5.069 1.00 0.00 C ATOM 486 CG2 VAL A 34 -9.920 -5.438 -3.467 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.036 -7.438 -0.894 1.00 0.00 O ATOM 0 H VAL A 34 -5.808 -4.626 -2.437 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.845 -5.172 -1.778 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.140 -4.428 -4.118 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.849 -5.997 -5.879 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.154 -6.220 -5.384 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.402 -7.357 -4.821 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.514 -5.174 -4.342 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.208 -6.430 -3.118 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.096 -4.710 -2.676 1.00 0.00 H new