USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 1 ALA N :NH3+ -170:sc= 1.45 (180deg=0.0666) USER MOD Set 1.2: A 18 TYR OH : rot 165:sc= 0.911 USER MOD Single : A 3 SER OG : rot 111:sc= 0.944 USER MOD Single : A 4 LYS NZ :NH3+ -166:sc= 0.0877 (180deg=-0.216) USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 1.14 (180deg=1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.731 -10.842 0.496 1.00 0.00 N ATOM 2 CA ALA A 1 4.411 -10.183 -0.644 1.00 0.00 C ATOM 3 C ALA A 1 4.282 -8.674 -0.522 1.00 0.00 C ATOM 4 O ALA A 1 3.239 -8.176 -0.103 1.00 0.00 O ATOM 5 CB ALA A 1 3.823 -10.662 -1.963 1.00 0.00 C ATOM 0 H1 ALA A 1 3.964 -11.855 0.501 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.049 -10.409 1.387 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.702 -10.724 0.402 1.00 0.00 H new ATOM 0 HA ALA A 1 5.468 -10.448 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.334 -10.168 -2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.953 -11.741 -2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.761 -10.421 -1.997 1.00 0.00 H new ATOM 13 N CYS A 2 5.341 -7.958 -0.873 1.00 0.00 N ATOM 14 CA CYS A 2 5.345 -6.505 -0.796 1.00 0.00 C ATOM 15 C CYS A 2 4.906 -5.897 -2.125 1.00 0.00 C ATOM 16 O CYS A 2 5.288 -6.374 -3.193 1.00 0.00 O ATOM 17 CB CYS A 2 6.728 -6.006 -0.386 1.00 0.00 C ATOM 18 SG CYS A 2 8.036 -6.176 -1.642 1.00 0.00 S ATOM 0 H CYS A 2 6.212 -8.363 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 2 4.631 -6.188 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.648 -4.954 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.038 -6.545 0.509 1.00 0.00 H new ATOM 23 N SER A 3 4.072 -4.873 -2.047 1.00 0.00 N ATOM 24 CA SER A 3 3.546 -4.216 -3.234 1.00 0.00 C ATOM 25 C SER A 3 4.465 -3.100 -3.727 1.00 0.00 C ATOM 26 O SER A 3 5.145 -2.435 -2.937 1.00 0.00 O ATOM 27 CB SER A 3 2.159 -3.657 -2.935 1.00 0.00 C ATOM 28 OG SER A 3 1.322 -4.668 -2.402 1.00 0.00 O ATOM 0 H SER A 3 3.742 -4.476 -1.167 1.00 0.00 H new ATOM 0 HA SER A 3 3.484 -4.960 -4.028 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.238 -2.831 -2.228 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.718 -3.255 -3.847 1.00 0.00 H new ATOM 0 HG SER A 3 1.131 -4.472 -1.461 1.00 0.00 H new ATOM 34 N LYS A 4 4.465 -2.899 -5.042 1.00 0.00 N ATOM 35 CA LYS A 4 5.266 -1.864 -5.682 1.00 0.00 C ATOM 36 C LYS A 4 4.707 -0.489 -5.307 1.00 0.00 C ATOM 37 O LYS A 4 3.504 -0.339 -5.110 1.00 0.00 O ATOM 38 CB LYS A 4 5.246 -2.081 -7.201 1.00 0.00 C ATOM 39 CG LYS A 4 6.359 -1.385 -7.977 1.00 0.00 C ATOM 40 CD LYS A 4 5.934 -0.024 -8.518 1.00 0.00 C ATOM 41 CE LYS A 4 4.650 -0.105 -9.340 1.00 0.00 C ATOM 42 NZ LYS A 4 4.699 -1.156 -10.397 1.00 0.00 N ATOM 0 H LYS A 4 3.908 -3.451 -5.694 1.00 0.00 H new ATOM 0 HA LYS A 4 6.300 -1.916 -5.341 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.303 -3.151 -7.399 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.287 -1.736 -7.587 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.226 -1.259 -7.328 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.671 -2.020 -8.806 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.788 0.666 -7.687 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.733 0.385 -9.136 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.811 -0.306 -8.674 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.462 0.862 -9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.916 -1.012 -11.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.604 -1.095 -10.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.611 -2.095 -9.958 1.00 0.00 H new ATOM 56 N LYS A 5 5.582 0.498 -5.168 1.00 0.00 N ATOM 57 CA LYS A 5 5.162 1.840 -4.767 1.00 0.00 C ATOM 58 C LYS A 5 3.986 2.373 -5.579 1.00 0.00 C ATOM 59 O LYS A 5 2.890 2.534 -5.068 1.00 0.00 O ATOM 60 CB LYS A 5 6.337 2.824 -4.840 1.00 0.00 C ATOM 61 CG LYS A 5 5.921 4.280 -4.665 1.00 0.00 C ATOM 62 CD LYS A 5 7.061 5.152 -4.177 1.00 0.00 C ATOM 63 CE LYS A 5 6.662 6.620 -4.170 1.00 0.00 C ATOM 64 NZ LYS A 5 7.444 7.404 -3.176 1.00 0.00 N ATOM 0 H LYS A 5 6.585 0.398 -5.326 1.00 0.00 H new ATOM 0 HA LYS A 5 4.821 1.752 -3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.064 2.567 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.837 2.710 -5.802 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.553 4.667 -5.615 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.095 4.336 -3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.353 4.846 -3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.931 5.011 -4.818 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.812 7.042 -5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.599 6.706 -3.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.095 8.384 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.335 6.977 -2.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.449 7.400 -3.444 1.00 0.00 H new ATOM 78 N TRP A 6 4.198 2.650 -6.831 1.00 0.00 N ATOM 79 CA TRP A 6 3.135 3.182 -7.655 1.00 0.00 C ATOM 80 C TRP A 6 2.220 2.073 -8.149 1.00 0.00 C ATOM 81 O TRP A 6 1.676 2.153 -9.246 1.00 0.00 O ATOM 82 CB TRP A 6 3.723 3.975 -8.823 1.00 0.00 C ATOM 83 CG TRP A 6 4.876 4.860 -8.431 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.183 4.489 -8.295 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.825 6.255 -8.098 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.950 5.569 -7.936 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.141 6.664 -7.807 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.799 7.200 -8.031 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.453 7.976 -7.456 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.109 8.500 -7.679 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.427 8.878 -7.397 1.00 0.00 C ATOM 0 H TRP A 6 5.090 2.520 -7.309 1.00 0.00 H new ATOM 0 HA TRP A 6 2.531 3.858 -7.049 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.056 3.279 -9.593 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.939 4.589 -9.266 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.560 3.488 -8.448 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.959 5.557 -7.789 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.780 6.919 -8.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.469 8.270 -7.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.321 9.237 -7.621 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.638 9.902 -7.127 1.00 0.00 H new ATOM 102 N GLU A 7 2.053 1.038 -7.331 1.00 0.00 N ATOM 103 CA GLU A 7 1.180 -0.070 -7.704 1.00 0.00 C ATOM 104 C GLU A 7 -0.257 0.243 -7.284 1.00 0.00 C ATOM 105 O GLU A 7 -0.838 1.236 -7.717 1.00 0.00 O ATOM 106 CB GLU A 7 1.650 -1.383 -7.070 1.00 0.00 C ATOM 107 CG GLU A 7 1.471 -2.600 -7.967 1.00 0.00 C ATOM 108 CD GLU A 7 2.311 -2.514 -9.225 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.005 -1.683 -10.097 1.00 0.00 O ATOM 110 OE2 GLU A 7 3.325 -3.236 -9.325 1.00 0.00 O ATOM 0 H GLU A 7 2.502 0.943 -6.420 1.00 0.00 H new ATOM 0 HA GLU A 7 1.219 -0.193 -8.786 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.703 -1.291 -6.805 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.101 -1.544 -6.142 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.740 -3.500 -7.414 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.420 -2.696 -8.240 1.00 0.00 H new ATOM 117 N TYR A 8 -0.818 -0.597 -6.429 1.00 0.00 N ATOM 118 CA TYR A 8 -2.174 -0.408 -5.942 1.00 0.00 C ATOM 119 C TYR A 8 -2.290 -1.014 -4.552 1.00 0.00 C ATOM 120 O TYR A 8 -1.773 -2.100 -4.299 1.00 0.00 O ATOM 121 CB TYR A 8 -3.176 -1.061 -6.902 1.00 0.00 C ATOM 122 CG TYR A 8 -4.629 -0.775 -6.582 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.098 0.530 -6.490 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.530 -1.810 -6.374 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.423 0.794 -6.199 1.00 0.00 C ATOM 126 CE2 TYR A 8 -6.858 -1.554 -6.084 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.298 -0.252 -5.997 1.00 0.00 C ATOM 128 OH TYR A 8 -8.619 0.006 -5.707 1.00 0.00 O ATOM 0 H TYR A 8 -0.350 -1.423 -6.056 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.401 0.657 -5.889 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.966 -0.718 -7.915 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.020 -2.140 -6.892 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.415 1.352 -6.649 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.188 -2.832 -6.440 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.771 1.814 -6.130 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.546 -2.371 -5.927 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.101 -0.840 -5.595 1.00 0.00 H new ATOM 138 N CYS A 9 -2.945 -0.307 -3.650 1.00 0.00 N ATOM 139 CA CYS A 9 -3.102 -0.785 -2.285 1.00 0.00 C ATOM 140 C CYS A 9 -4.571 -0.952 -1.921 1.00 0.00 C ATOM 141 O CYS A 9 -5.453 -0.717 -2.749 1.00 0.00 O ATOM 142 CB CYS A 9 -2.430 0.177 -1.306 1.00 0.00 C ATOM 143 SG CYS A 9 -0.612 0.211 -1.412 1.00 0.00 S ATOM 0 H CYS A 9 -3.377 0.598 -3.835 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.622 -1.761 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.811 1.183 -1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.717 -0.097 -0.291 1.00 0.00 H new ATOM 148 N ILE A 10 -4.815 -1.364 -0.674 1.00 0.00 N ATOM 149 CA ILE A 10 -6.166 -1.585 -0.159 1.00 0.00 C ATOM 150 C ILE A 10 -6.797 -2.789 -0.863 1.00 0.00 C ATOM 151 O ILE A 10 -7.911 -2.734 -1.384 1.00 0.00 O ATOM 152 CB ILE A 10 -7.063 -0.324 -0.297 1.00 0.00 C ATOM 153 CG1 ILE A 10 -6.321 0.910 0.235 1.00 0.00 C ATOM 154 CG2 ILE A 10 -8.373 -0.511 0.463 1.00 0.00 C ATOM 155 CD1 ILE A 10 -7.102 2.199 0.106 1.00 0.00 C ATOM 0 H ILE A 10 -4.079 -1.554 0.007 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.088 -1.794 0.908 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.292 -0.177 -1.352 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.075 0.749 1.285 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.378 1.013 -0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.987 0.383 0.354 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.908 -1.371 0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.160 -0.679 1.519 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.511 3.024 0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.325 2.386 -0.944 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.034 2.118 0.666 1.00 0.00 H new ATOM 167 N VAL A 11 -6.043 -3.880 -0.873 1.00 0.00 N ATOM 168 CA VAL A 11 -6.467 -5.124 -1.496 1.00 0.00 C ATOM 169 C VAL A 11 -6.212 -6.270 -0.514 1.00 0.00 C ATOM 170 O VAL A 11 -5.222 -6.240 0.219 1.00 0.00 O ATOM 171 CB VAL A 11 -5.692 -5.374 -2.819 1.00 0.00 C ATOM 172 CG1 VAL A 11 -6.279 -6.539 -3.604 1.00 0.00 C ATOM 173 CG2 VAL A 11 -5.670 -4.123 -3.682 1.00 0.00 C ATOM 0 H VAL A 11 -5.117 -3.926 -0.447 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.528 -5.064 -1.738 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.669 -5.631 -2.546 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.710 -6.682 -4.523 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.229 -7.446 -3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.319 -6.324 -3.851 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.121 -4.325 -4.602 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.692 -3.831 -3.925 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.181 -3.314 -3.138 1.00 0.00 H new ATOM 183 N PRO A 12 -7.115 -7.274 -0.453 1.00 0.00 N ATOM 184 CA PRO A 12 -6.994 -8.418 0.462 1.00 0.00 C ATOM 185 C PRO A 12 -5.602 -9.059 0.458 1.00 0.00 C ATOM 186 O PRO A 12 -4.863 -8.962 -0.518 1.00 0.00 O ATOM 187 CB PRO A 12 -8.043 -9.419 -0.053 1.00 0.00 C ATOM 188 CG PRO A 12 -8.565 -8.845 -1.331 1.00 0.00 C ATOM 189 CD PRO A 12 -8.344 -7.364 -1.245 1.00 0.00 C ATOM 0 HA PRO A 12 -7.149 -8.105 1.495 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.598 -10.400 -0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.846 -9.551 0.672 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.043 -9.267 -2.189 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.623 -9.074 -1.457 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.226 -6.913 -2.230 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.178 -6.856 -0.760 1.00 0.00 H new ATOM 197 N ILE A 13 -5.268 -9.708 1.575 1.00 0.00 N ATOM 198 CA ILE A 13 -3.971 -10.378 1.779 1.00 0.00 C ATOM 199 C ILE A 13 -3.550 -11.252 0.587 1.00 0.00 C ATOM 200 O ILE A 13 -2.363 -11.523 0.397 1.00 0.00 O ATOM 201 CB ILE A 13 -4.008 -11.251 3.058 1.00 0.00 C ATOM 202 CG1 ILE A 13 -4.584 -10.459 4.240 1.00 0.00 C ATOM 203 CG2 ILE A 13 -2.618 -11.774 3.403 1.00 0.00 C ATOM 204 CD1 ILE A 13 -3.780 -9.228 4.609 1.00 0.00 C ATOM 0 H ILE A 13 -5.894 -9.787 2.376 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.232 -9.583 1.883 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.657 -12.104 2.860 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.603 -10.156 3.999 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.644 -11.115 5.109 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.672 -12.384 4.305 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -2.242 -12.379 2.578 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.945 -10.934 3.573 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.252 -8.724 5.452 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.767 -9.524 4.884 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -3.741 -8.550 3.757 1.00 0.00 H new ATOM 216 N LEU A 14 -4.522 -11.684 -0.206 1.00 0.00 N ATOM 217 CA LEU A 14 -4.263 -12.519 -1.376 1.00 0.00 C ATOM 218 C LEU A 14 -3.293 -11.844 -2.354 1.00 0.00 C ATOM 219 O LEU A 14 -2.538 -12.521 -3.049 1.00 0.00 O ATOM 220 CB LEU A 14 -5.579 -12.837 -2.091 1.00 0.00 C ATOM 221 CG LEU A 14 -6.629 -13.551 -1.236 1.00 0.00 C ATOM 222 CD1 LEU A 14 -7.915 -13.741 -2.023 1.00 0.00 C ATOM 223 CD2 LEU A 14 -6.099 -14.892 -0.746 1.00 0.00 C ATOM 0 H LEU A 14 -5.508 -11.468 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.799 -13.442 -1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.007 -11.905 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.361 -13.456 -2.962 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.845 -12.930 -0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.651 -14.250 -1.400 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.305 -12.768 -2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.713 -14.341 -2.910 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.860 -15.384 -0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.854 -15.521 -1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.204 -14.732 -0.145 1.00 0.00 H new ATOM 235 N GLY A 15 -3.321 -10.517 -2.409 1.00 0.00 N ATOM 236 CA GLY A 15 -2.442 -9.798 -3.311 1.00 0.00 C ATOM 237 C GLY A 15 -2.519 -8.299 -3.116 1.00 0.00 C ATOM 238 O GLY A 15 -3.551 -7.786 -2.698 1.00 0.00 O ATOM 0 H GLY A 15 -3.935 -9.928 -1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.415 -10.130 -3.156 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.703 -10.042 -4.341 1.00 0.00 H new ATOM 242 N PHE A 16 -1.419 -7.605 -3.420 1.00 0.00 N ATOM 243 CA PHE A 16 -1.344 -6.146 -3.283 1.00 0.00 C ATOM 244 C PHE A 16 -1.507 -5.734 -1.821 1.00 0.00 C ATOM 245 O PHE A 16 -2.290 -4.844 -1.483 1.00 0.00 O ATOM 246 CB PHE A 16 -2.386 -5.444 -4.167 1.00 0.00 C ATOM 247 CG PHE A 16 -2.126 -5.565 -5.647 1.00 0.00 C ATOM 248 CD1 PHE A 16 -2.043 -6.806 -6.260 1.00 0.00 C ATOM 249 CD2 PHE A 16 -1.974 -4.431 -6.427 1.00 0.00 C ATOM 250 CE1 PHE A 16 -1.810 -6.912 -7.617 1.00 0.00 C ATOM 251 CE2 PHE A 16 -1.742 -4.530 -7.785 1.00 0.00 C ATOM 252 CZ PHE A 16 -1.659 -5.773 -8.381 1.00 0.00 C ATOM 0 H PHE A 16 -0.560 -8.034 -3.766 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.358 -5.830 -3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.370 -5.859 -3.948 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.419 -4.388 -3.901 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.162 -7.702 -5.668 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.038 -3.456 -5.967 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.746 -7.886 -8.080 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.626 -3.636 -8.380 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.476 -5.853 -9.442 1.00 0.00 H new ATOM 262 N VAL A 17 -0.750 -6.405 -0.965 1.00 0.00 N ATOM 263 CA VAL A 17 -0.774 -6.152 0.467 1.00 0.00 C ATOM 264 C VAL A 17 0.264 -5.098 0.848 1.00 0.00 C ATOM 265 O VAL A 17 0.489 -4.129 0.123 1.00 0.00 O ATOM 266 CB VAL A 17 -0.504 -7.457 1.258 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.216 -7.437 2.605 1.00 0.00 C ATOM 268 CG2 VAL A 17 -0.920 -8.678 0.451 1.00 0.00 C ATOM 0 H VAL A 17 -0.101 -7.141 -1.245 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.766 -5.780 0.723 1.00 0.00 H new ATOM 0 HB VAL A 17 0.569 -7.519 1.442 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.010 -8.364 3.139 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.858 -6.592 3.193 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.290 -7.340 2.447 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.720 -9.581 1.028 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.985 -8.620 0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.353 -8.709 -0.480 1.00 0.00 H new ATOM 278 N TYR A 18 0.877 -5.314 1.994 1.00 0.00 N ATOM 279 CA TYR A 18 1.903 -4.430 2.542 1.00 0.00 C ATOM 280 C TYR A 18 3.022 -4.171 1.533 1.00 0.00 C ATOM 281 O TYR A 18 3.404 -5.055 0.769 1.00 0.00 O ATOM 282 CB TYR A 18 2.484 -5.048 3.824 1.00 0.00 C ATOM 283 CG TYR A 18 3.097 -6.421 3.617 1.00 0.00 C ATOM 284 CD1 TYR A 18 4.418 -6.565 3.205 1.00 0.00 C ATOM 285 CD2 TYR A 18 2.351 -7.574 3.831 1.00 0.00 C ATOM 286 CE1 TYR A 18 4.974 -7.814 3.010 1.00 0.00 C ATOM 287 CE2 TYR A 18 2.899 -8.826 3.633 1.00 0.00 C ATOM 288 CZ TYR A 18 4.210 -8.941 3.222 1.00 0.00 C ATOM 289 OH TYR A 18 4.757 -10.191 3.014 1.00 0.00 O ATOM 0 H TYR A 18 0.678 -6.121 2.586 1.00 0.00 H new ATOM 0 HA TYR A 18 1.437 -3.472 2.772 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.243 -4.378 4.228 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.694 -5.122 4.571 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.019 -5.684 3.035 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.325 -7.489 4.158 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.002 -7.907 2.693 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.303 -9.711 3.799 1.00 0.00 H new ATOM 0 HH TYR A 18 4.183 -10.872 3.423 1.00 0.00 H new ATOM 299 N CYS A 19 3.537 -2.953 1.538 1.00 0.00 N ATOM 300 CA CYS A 19 4.611 -2.559 0.635 1.00 0.00 C ATOM 301 C CYS A 19 5.952 -3.130 1.064 1.00 0.00 C ATOM 302 O CYS A 19 6.098 -3.649 2.172 1.00 0.00 O ATOM 303 CB CYS A 19 4.722 -1.051 0.627 1.00 0.00 C ATOM 304 SG CYS A 19 3.275 -0.206 -0.072 1.00 0.00 S ATOM 0 H CYS A 19 3.226 -2.211 2.164 1.00 0.00 H new ATOM 0 HA CYS A 19 4.369 -2.947 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.874 -0.703 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.607 -0.765 0.058 1.00 0.00 H new ATOM 309 N CYS A 20 6.940 -2.999 0.186 1.00 0.00 N ATOM 310 CA CYS A 20 8.287 -3.461 0.477 1.00 0.00 C ATOM 311 C CYS A 20 8.897 -2.541 1.515 1.00 0.00 C ATOM 312 O CYS A 20 8.492 -1.382 1.617 1.00 0.00 O ATOM 313 CB CYS A 20 9.145 -3.458 -0.786 1.00 0.00 C ATOM 314 SG CYS A 20 8.362 -4.256 -2.232 1.00 0.00 S ATOM 0 H CYS A 20 6.830 -2.575 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 20 8.245 -4.483 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.389 -2.427 -1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.086 -3.964 -0.572 1.00 0.00 H new ATOM 319 N PRO A 21 9.862 -3.027 2.308 1.00 0.00 N ATOM 320 CA PRO A 21 10.494 -2.213 3.336 1.00 0.00 C ATOM 321 C PRO A 21 11.001 -0.896 2.782 1.00 0.00 C ATOM 322 O PRO A 21 11.880 -0.854 1.922 1.00 0.00 O ATOM 323 CB PRO A 21 11.646 -3.072 3.830 1.00 0.00 C ATOM 324 CG PRO A 21 11.224 -4.471 3.534 1.00 0.00 C ATOM 325 CD PRO A 21 10.405 -4.394 2.273 1.00 0.00 C ATOM 0 HA PRO A 21 9.796 -1.942 4.128 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.575 -2.821 3.319 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.820 -2.927 4.896 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.089 -5.120 3.399 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.639 -4.885 4.355 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.015 -4.562 1.386 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.612 -5.142 2.261 1.00 0.00 H new ATOM 333 N GLY A 22 10.405 0.165 3.271 1.00 0.00 N ATOM 334 CA GLY A 22 10.751 1.495 2.827 1.00 0.00 C ATOM 335 C GLY A 22 9.559 2.225 2.241 1.00 0.00 C ATOM 336 O GLY A 22 9.465 3.445 2.344 1.00 0.00 O ATOM 0 H GLY A 22 9.673 0.133 3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.149 2.065 3.666 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.542 1.434 2.080 1.00 0.00 H new ATOM 340 N LEU A 23 8.649 1.476 1.625 1.00 0.00 N ATOM 341 CA LEU A 23 7.463 2.054 1.019 1.00 0.00 C ATOM 342 C LEU A 23 6.247 1.797 1.903 1.00 0.00 C ATOM 343 O LEU A 23 6.196 0.788 2.614 1.00 0.00 O ATOM 344 CB LEU A 23 7.253 1.446 -0.368 1.00 0.00 C ATOM 345 CG LEU A 23 8.458 1.537 -1.307 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.206 0.733 -2.572 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.762 2.988 -1.648 1.00 0.00 C ATOM 0 H LEU A 23 8.715 0.462 1.534 1.00 0.00 H new ATOM 0 HA LEU A 23 7.595 3.131 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.982 0.397 -0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.406 1.943 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 23 9.325 1.117 -0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.072 0.808 -3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.037 -0.312 -2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.327 1.126 -3.084 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.622 3.032 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.898 3.435 -2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.985 3.538 -0.734 1.00 0.00 H new ATOM 359 N ILE A 24 5.276 2.698 1.868 1.00 0.00 N ATOM 360 CA ILE A 24 4.070 2.549 2.675 1.00 0.00 C ATOM 361 C ILE A 24 2.808 2.878 1.878 1.00 0.00 C ATOM 362 O ILE A 24 2.746 3.886 1.176 1.00 0.00 O ATOM 363 CB ILE A 24 4.110 3.441 3.940 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.479 4.884 3.574 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.088 2.876 4.963 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.442 5.840 4.748 1.00 0.00 C ATOM 0 H ILE A 24 5.298 3.539 1.291 1.00 0.00 H new ATOM 0 HA ILE A 24 4.038 1.502 2.977 1.00 0.00 H new ATOM 0 HB ILE A 24 3.116 3.448 4.386 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.479 4.895 3.140 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.794 5.241 2.805 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.102 3.516 5.845 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.776 1.872 5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.087 2.835 4.528 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.714 6.840 4.411 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.437 5.860 5.169 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.148 5.509 5.509 1.00 0.00 H new ATOM 378 N CYS A 25 1.802 2.014 1.991 1.00 0.00 N ATOM 379 CA CYS A 25 0.534 2.211 1.287 1.00 0.00 C ATOM 380 C CYS A 25 -0.175 3.481 1.755 1.00 0.00 C ATOM 381 O CYS A 25 -0.195 3.791 2.945 1.00 0.00 O ATOM 382 CB CYS A 25 -0.387 1.008 1.497 1.00 0.00 C ATOM 383 SG CYS A 25 -0.020 -0.418 0.427 1.00 0.00 S ATOM 0 H CYS A 25 1.839 1.170 2.563 1.00 0.00 H new ATOM 0 HA CYS A 25 0.763 2.314 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.320 0.692 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.417 1.320 1.325 1.00 0.00 H new ATOM 388 N GLY A 26 -0.753 4.207 0.806 1.00 0.00 N ATOM 389 CA GLY A 26 -1.454 5.433 1.120 1.00 0.00 C ATOM 390 C GLY A 26 -2.744 5.590 0.326 1.00 0.00 C ATOM 391 O GLY A 26 -3.655 4.772 0.458 1.00 0.00 O ATOM 0 H GLY A 26 -0.747 3.963 -0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.683 5.454 2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.801 6.282 0.918 1.00 0.00 H new ATOM 395 N PRO A 27 -2.850 6.650 -0.502 1.00 0.00 N ATOM 396 CA PRO A 27 -4.050 6.936 -1.318 1.00 0.00 C ATOM 397 C PRO A 27 -4.293 5.924 -2.445 1.00 0.00 C ATOM 398 O PRO A 27 -4.213 6.262 -3.624 1.00 0.00 O ATOM 399 CB PRO A 27 -3.761 8.324 -1.899 1.00 0.00 C ATOM 400 CG PRO A 27 -2.276 8.435 -1.901 1.00 0.00 C ATOM 401 CD PRO A 27 -1.803 7.670 -0.697 1.00 0.00 C ATOM 0 HA PRO A 27 -4.955 6.879 -0.713 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.166 8.423 -2.906 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.215 9.108 -1.294 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.855 8.021 -2.817 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.962 9.478 -1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.827 7.215 -0.869 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.705 8.316 0.175 1.00 0.00 H new ATOM 409 N PHE A 28 -4.579 4.686 -2.053 1.00 0.00 N ATOM 410 CA PHE A 28 -4.838 3.579 -2.982 1.00 0.00 C ATOM 411 C PHE A 28 -3.578 3.224 -3.771 1.00 0.00 C ATOM 412 O PHE A 28 -3.630 2.453 -4.722 1.00 0.00 O ATOM 413 CB PHE A 28 -6.024 3.873 -3.939 1.00 0.00 C ATOM 414 CG PHE A 28 -7.364 3.946 -3.255 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.651 4.957 -2.350 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.344 3.006 -3.534 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.885 5.025 -1.733 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.581 3.070 -2.921 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.852 4.081 -2.019 1.00 0.00 C ATOM 0 H PHE A 28 -4.639 4.415 -1.071 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.124 2.719 -2.377 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.838 4.817 -4.451 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.060 3.097 -4.704 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.900 5.700 -2.125 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.138 2.214 -4.239 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -9.094 5.816 -1.027 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.335 2.331 -3.147 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.818 4.133 -1.539 1.00 0.00 H new ATOM 429 N VAL A 29 -2.439 3.754 -3.331 1.00 0.00 N ATOM 430 CA VAL A 29 -1.151 3.484 -3.956 1.00 0.00 C ATOM 431 C VAL A 29 -0.088 3.576 -2.884 1.00 0.00 C ATOM 432 O VAL A 29 -0.328 4.157 -1.829 1.00 0.00 O ATOM 433 CB VAL A 29 -0.790 4.473 -5.101 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.718 4.304 -6.295 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.821 5.912 -4.603 1.00 0.00 C ATOM 0 H VAL A 29 -2.385 4.383 -2.530 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.208 2.493 -4.407 1.00 0.00 H new ATOM 0 HB VAL A 29 0.223 4.240 -5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.438 5.010 -7.076 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.636 3.287 -6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.746 4.494 -5.986 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.565 6.586 -5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.820 6.149 -4.237 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.100 6.033 -3.795 1.00 0.00 H new ATOM 445 N CYS A 30 1.064 3.011 -3.142 1.00 0.00 N ATOM 446 CA CYS A 30 2.148 3.042 -2.183 1.00 0.00 C ATOM 447 C CYS A 30 3.001 4.287 -2.404 1.00 0.00 C ATOM 448 O CYS A 30 3.078 4.806 -3.520 1.00 0.00 O ATOM 449 CB CYS A 30 3.001 1.786 -2.327 1.00 0.00 C ATOM 450 SG CYS A 30 4.069 1.459 -0.900 1.00 0.00 S ATOM 0 H CYS A 30 1.280 2.521 -4.010 1.00 0.00 H new ATOM 0 HA CYS A 30 1.735 3.074 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.346 0.929 -2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.621 1.879 -3.219 1.00 0.00 H new ATOM 455 N VAL A 31 3.640 4.768 -1.355 1.00 0.00 N ATOM 456 CA VAL A 31 4.486 5.942 -1.459 1.00 0.00 C ATOM 457 C VAL A 31 5.770 5.732 -0.671 1.00 0.00 C ATOM 458 O VAL A 31 5.819 4.777 0.127 1.00 0.00 O ATOM 459 CB VAL A 31 3.781 7.226 -0.957 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.614 7.598 -1.860 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.309 7.061 0.482 1.00 0.00 C ATOM 462 OXT VAL A 31 6.726 6.511 -0.883 1.00 0.00 O ATOM 0 H VAL A 31 3.590 4.364 -0.420 1.00 0.00 H new ATOM 0 HA VAL A 31 4.711 6.079 -2.517 1.00 0.00 H new ATOM 0 HB VAL A 31 4.508 8.037 -0.989 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.137 8.503 -1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.979 7.773 -2.872 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.889 6.784 -1.872 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.817 7.976 0.811 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.606 6.230 0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.166 6.858 1.125 1.00 0.00 H new TER 472 VAL A 31