USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 THR OG1 : rot -130:sc= -0.836 USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -117:sc= 0.159 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -76:sc= -0.0641 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -49:sc= -0.776 USER MOD Single : A 17 SER OG : rot -20:sc= -9.17! USER MOD Single : A 23 SER OG : rot -68:sc= 0.594 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.155 -13.401 5.329 1.00 0.00 N ATOM 2 CA ALA A 1 -1.396 -12.403 4.524 1.00 0.00 C ATOM 3 C ALA A 1 -1.192 -11.136 5.350 1.00 0.00 C ATOM 4 O ALA A 1 -1.701 -11.022 6.465 1.00 0.00 O ATOM 5 CB ALA A 1 -2.178 -12.077 3.251 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.564 -14.242 5.485 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.413 -12.984 6.246 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.019 -13.675 4.818 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.423 -12.813 4.251 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.624 -11.347 2.661 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.317 -12.986 2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.151 -11.665 3.517 1.00 0.00 H new ATOM 13 N THR A 2 -0.443 -10.187 4.794 1.00 0.00 N ATOM 14 CA THR A 2 -0.178 -8.933 5.486 1.00 0.00 C ATOM 15 C THR A 2 -0.680 -7.755 4.667 1.00 0.00 C ATOM 16 O THR A 2 -0.136 -7.441 3.609 1.00 0.00 O ATOM 17 CB THR A 2 1.327 -8.778 5.726 1.00 0.00 C ATOM 18 OG1 THR A 2 1.778 -9.803 6.600 1.00 0.00 O ATOM 19 CG2 THR A 2 1.610 -7.411 6.347 1.00 0.00 C ATOM 0 H THR A 2 -0.012 -10.263 3.873 1.00 0.00 H new ATOM 0 HA THR A 2 -0.702 -8.950 6.442 1.00 0.00 H new ATOM 0 HB THR A 2 1.854 -8.857 4.775 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.741 -9.704 6.751 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.681 -7.303 6.517 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.269 -6.627 5.671 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.082 -7.326 7.297 1.00 0.00 H new ATOM 27 N CYS A 3 -1.721 -7.107 5.172 1.00 0.00 N ATOM 28 CA CYS A 3 -2.299 -5.958 4.489 1.00 0.00 C ATOM 29 C CYS A 3 -1.567 -4.676 4.874 1.00 0.00 C ATOM 30 O CYS A 3 -1.283 -4.440 6.049 1.00 0.00 O ATOM 31 CB CYS A 3 -3.775 -5.825 4.865 1.00 0.00 C ATOM 32 SG CYS A 3 -4.677 -7.284 4.302 1.00 0.00 S ATOM 0 H CYS A 3 -2.181 -7.356 6.048 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.200 -6.112 3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.877 -5.716 5.945 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.197 -4.927 4.413 1.00 0.00 H new ATOM 37 N TYR A 4 -1.273 -3.846 3.877 1.00 0.00 N ATOM 38 CA TYR A 4 -0.583 -2.584 4.125 1.00 0.00 C ATOM 39 C TYR A 4 -0.753 -1.639 2.939 1.00 0.00 C ATOM 40 O TYR A 4 -0.955 -2.080 1.805 1.00 0.00 O ATOM 41 CB TYR A 4 0.903 -2.842 4.367 1.00 0.00 C ATOM 42 CG TYR A 4 1.509 -3.482 3.143 1.00 0.00 C ATOM 43 CD1 TYR A 4 1.962 -2.683 2.087 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.621 -4.875 3.063 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.526 -3.275 0.951 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.185 -5.469 1.928 1.00 0.00 C ATOM 47 CZ TYR A 4 2.638 -4.669 0.871 1.00 0.00 C ATOM 48 OH TYR A 4 3.195 -5.253 -0.248 1.00 0.00 O ATOM 0 H TYR A 4 -1.499 -4.022 2.898 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.019 -2.119 5.009 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.414 -1.905 4.591 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.034 -3.492 5.232 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.876 -1.608 2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.272 -5.492 3.878 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.875 -2.657 0.137 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.271 -6.544 1.867 1.00 0.00 H new ATOM 0 HH TYR A 4 2.551 -5.226 -0.986 1.00 0.00 H new ATOM 58 N CYS A 5 -0.663 -0.337 3.201 1.00 0.00 N ATOM 59 CA CYS A 5 -0.807 0.650 2.145 1.00 0.00 C ATOM 60 C CYS A 5 0.555 0.982 1.539 1.00 0.00 C ATOM 61 O CYS A 5 1.560 1.054 2.249 1.00 0.00 O ATOM 62 CB CYS A 5 -1.427 1.928 2.706 1.00 0.00 C ATOM 63 SG CYS A 5 -2.778 1.520 3.840 1.00 0.00 S ATOM 0 H CYS A 5 -0.492 0.052 4.128 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.455 0.235 1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.668 2.511 3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.801 2.548 1.891 1.00 0.00 H new ATOM 68 N ARG A 6 0.584 1.186 0.226 1.00 0.00 N ATOM 69 CA ARG A 6 1.827 1.515 -0.460 1.00 0.00 C ATOM 70 C ARG A 6 1.597 2.617 -1.491 1.00 0.00 C ATOM 71 O ARG A 6 0.476 2.810 -1.963 1.00 0.00 O ATOM 72 CB ARG A 6 2.386 0.270 -1.159 1.00 0.00 C ATOM 73 CG ARG A 6 1.443 -0.170 -2.281 1.00 0.00 C ATOM 74 CD ARG A 6 2.258 -0.833 -3.387 1.00 0.00 C ATOM 75 NE ARG A 6 3.027 0.169 -4.115 1.00 0.00 N ATOM 76 CZ ARG A 6 4.253 -0.095 -4.559 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.786 -1.268 -4.348 1.00 0.00 N ATOM 78 NH2 ARG A 6 4.924 0.817 -5.207 1.00 0.00 N ATOM 0 H ARG A 6 -0.234 1.130 -0.381 1.00 0.00 H new ATOM 0 HA ARG A 6 2.544 1.869 0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.374 0.485 -1.567 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.508 -0.538 -0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.698 -0.865 -1.895 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.902 0.690 -2.676 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.930 -1.577 -2.958 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.594 -1.361 -4.072 1.00 0.00 H new ATOM 0 HE ARG A 6 2.618 1.088 -4.287 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.262 -1.983 -3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.726 -1.470 -4.689 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.509 1.734 -5.374 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.864 0.613 -5.547 1.00 0.00 H new ATOM 92 N THR A 7 2.662 3.328 -1.845 1.00 0.00 N ATOM 93 CA THR A 7 2.556 4.399 -2.829 1.00 0.00 C ATOM 94 C THR A 7 2.729 3.849 -4.244 1.00 0.00 C ATOM 95 O THR A 7 3.706 4.160 -4.925 1.00 0.00 O ATOM 96 CB THR A 7 3.623 5.462 -2.559 1.00 0.00 C ATOM 97 OG1 THR A 7 3.315 6.636 -3.296 1.00 0.00 O ATOM 98 CG2 THR A 7 4.993 4.929 -2.978 1.00 0.00 C ATOM 0 H THR A 7 3.600 3.184 -1.470 1.00 0.00 H new ATOM 0 HA THR A 7 1.566 4.847 -2.745 1.00 0.00 H new ATOM 0 HB THR A 7 3.643 5.700 -1.495 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.109 6.929 -3.791 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.753 5.687 -2.785 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.224 4.030 -2.406 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.981 4.690 -4.041 1.00 0.00 H new ATOM 106 N GLY A 8 1.774 3.031 -4.676 1.00 0.00 N ATOM 107 CA GLY A 8 1.831 2.443 -6.012 1.00 0.00 C ATOM 108 C GLY A 8 1.291 1.014 -6.003 1.00 0.00 C ATOM 109 O GLY A 8 0.719 0.564 -5.011 1.00 0.00 O ATOM 0 H GLY A 8 0.958 2.761 -4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.251 3.051 -6.706 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.860 2.445 -6.371 1.00 0.00 H new ATOM 113 N ARG A 9 1.482 0.306 -7.115 1.00 0.00 N ATOM 114 CA ARG A 9 1.020 -1.071 -7.227 1.00 0.00 C ATOM 115 C ARG A 9 1.885 -1.997 -6.380 1.00 0.00 C ATOM 116 O ARG A 9 3.038 -1.688 -6.083 1.00 0.00 O ATOM 117 CB ARG A 9 1.064 -1.515 -8.684 1.00 0.00 C ATOM 118 CG ARG A 9 0.504 -2.928 -8.785 1.00 0.00 C ATOM 119 CD ARG A 9 0.351 -3.307 -10.255 1.00 0.00 C ATOM 120 NE ARG A 9 1.656 -3.393 -10.901 1.00 0.00 N ATOM 121 CZ ARG A 9 1.818 -3.053 -12.177 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.800 -2.633 -12.877 1.00 0.00 N ATOM 123 NH2 ARG A 9 2.997 -3.140 -12.730 1.00 0.00 N ATOM 0 H ARG A 9 1.952 0.664 -7.947 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.006 -1.123 -6.863 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.482 -0.833 -9.304 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.088 -1.488 -9.056 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.169 -3.631 -8.284 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.460 -2.986 -8.281 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.166 -4.263 -10.338 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.265 -2.567 -10.765 1.00 0.00 H new ATOM 0 HE ARG A 9 2.459 -3.720 -10.364 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.122 -2.565 -12.446 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.926 -2.373 -13.855 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.793 -3.469 -12.184 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.122 -2.880 -13.708 1.00 0.00 H new ATOM 137 N CYS A 10 1.316 -3.131 -5.989 1.00 0.00 N ATOM 138 CA CYS A 10 2.040 -4.097 -5.169 1.00 0.00 C ATOM 139 C CYS A 10 2.462 -5.299 -6.006 1.00 0.00 C ATOM 140 O CYS A 10 2.412 -5.259 -7.235 1.00 0.00 O ATOM 141 CB CYS A 10 1.161 -4.562 -4.010 1.00 0.00 C ATOM 142 SG CYS A 10 1.282 -3.376 -2.644 1.00 0.00 S ATOM 0 H CYS A 10 0.362 -3.404 -6.224 1.00 0.00 H new ATOM 0 HA CYS A 10 2.933 -3.613 -4.774 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.125 -4.650 -4.338 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.475 -5.551 -3.676 1.00 0.00 H new ATOM 147 N ALA A 11 2.878 -6.367 -5.333 1.00 0.00 N ATOM 148 CA ALA A 11 3.308 -7.575 -6.028 1.00 0.00 C ATOM 149 C ALA A 11 2.103 -8.420 -6.428 1.00 0.00 C ATOM 150 O ALA A 11 1.019 -8.281 -5.863 1.00 0.00 O ATOM 151 CB ALA A 11 4.240 -8.393 -5.131 1.00 0.00 C ATOM 0 H ALA A 11 2.926 -6.421 -4.316 1.00 0.00 H new ATOM 0 HA ALA A 11 3.845 -7.282 -6.930 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.556 -9.293 -5.659 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.116 -7.796 -4.876 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.713 -8.673 -4.219 1.00 0.00 H new ATOM 157 N THR A 12 2.302 -9.295 -7.404 1.00 0.00 N ATOM 158 CA THR A 12 1.226 -10.160 -7.875 1.00 0.00 C ATOM 159 C THR A 12 0.732 -11.060 -6.748 1.00 0.00 C ATOM 160 O THR A 12 -0.470 -11.258 -6.579 1.00 0.00 O ATOM 161 CB THR A 12 1.714 -11.018 -9.044 1.00 0.00 C ATOM 162 OG1 THR A 12 2.086 -10.174 -10.126 1.00 0.00 O ATOM 163 CG2 THR A 12 0.594 -11.956 -9.492 1.00 0.00 C ATOM 0 H THR A 12 3.193 -9.425 -7.884 1.00 0.00 H new ATOM 0 HA THR A 12 0.401 -9.532 -8.211 1.00 0.00 H new ATOM 0 HB THR A 12 2.575 -11.607 -8.728 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.401 -10.722 -10.875 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.942 -12.567 -10.325 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.307 -12.603 -8.663 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.268 -11.368 -9.809 1.00 0.00 H new ATOM 171 N ARG A 13 1.670 -11.602 -5.981 1.00 0.00 N ATOM 172 CA ARG A 13 1.324 -12.483 -4.874 1.00 0.00 C ATOM 173 C ARG A 13 0.419 -11.760 -3.882 1.00 0.00 C ATOM 174 O ARG A 13 -0.400 -12.383 -3.206 1.00 0.00 O ATOM 175 CB ARG A 13 2.597 -12.949 -4.163 1.00 0.00 C ATOM 176 CG ARG A 13 3.511 -13.676 -5.157 1.00 0.00 C ATOM 177 CD ARG A 13 2.913 -15.038 -5.513 1.00 0.00 C ATOM 178 NE ARG A 13 2.612 -15.783 -4.296 1.00 0.00 N ATOM 179 CZ ARG A 13 1.752 -16.796 -4.306 1.00 0.00 C ATOM 180 NH1 ARG A 13 1.158 -17.136 -5.417 1.00 0.00 N ATOM 181 NH2 ARG A 13 1.499 -17.448 -3.204 1.00 0.00 N ATOM 0 H ARG A 13 2.671 -11.448 -6.104 1.00 0.00 H new ATOM 0 HA ARG A 13 0.793 -13.348 -5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.119 -12.094 -3.734 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.341 -13.613 -3.337 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.633 -13.076 -6.059 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.503 -13.806 -4.724 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.005 -14.903 -6.101 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.612 -15.601 -6.131 1.00 0.00 H new ATOM 0 HE ARG A 13 3.069 -15.522 -3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.354 -16.624 -6.277 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.498 -17.914 -5.425 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.961 -17.180 -2.335 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.839 -18.226 -3.212 1.00 0.00 H new ATOM 195 N GLU A 14 0.575 -10.444 -3.796 1.00 0.00 N ATOM 196 CA GLU A 14 -0.234 -9.650 -2.880 1.00 0.00 C ATOM 197 C GLU A 14 -1.668 -9.536 -3.391 1.00 0.00 C ATOM 198 O GLU A 14 -1.964 -9.914 -4.523 1.00 0.00 O ATOM 199 CB GLU A 14 0.368 -8.253 -2.726 1.00 0.00 C ATOM 200 CG GLU A 14 1.881 -8.324 -2.909 1.00 0.00 C ATOM 201 CD GLU A 14 2.550 -7.177 -2.160 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.833 -6.367 -1.598 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.768 -7.130 -2.157 1.00 0.00 O ATOM 0 H GLU A 14 1.248 -9.908 -4.344 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.245 -10.148 -1.911 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.066 -7.576 -3.462 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.129 -7.850 -1.742 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.256 -9.278 -2.540 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.130 -8.272 -3.969 1.00 0.00 H new ATOM 210 N SER A 15 -2.554 -9.015 -2.545 1.00 0.00 N ATOM 211 CA SER A 15 -3.955 -8.860 -2.922 1.00 0.00 C ATOM 212 C SER A 15 -4.476 -7.497 -2.521 1.00 0.00 C ATOM 213 O SER A 15 -4.273 -7.056 -1.394 1.00 0.00 O ATOM 214 CB SER A 15 -4.790 -9.926 -2.246 1.00 0.00 C ATOM 215 OG SER A 15 -4.392 -10.047 -0.886 1.00 0.00 O ATOM 0 H SER A 15 -2.329 -8.696 -1.603 1.00 0.00 H new ATOM 0 HA SER A 15 -4.027 -8.961 -4.005 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.847 -9.667 -2.305 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.666 -10.880 -2.759 1.00 0.00 H new ATOM 0 HG SER A 15 -3.416 -10.119 -0.836 1.00 0.00 H new ATOM 221 N LEU A 16 -5.158 -6.844 -3.451 1.00 0.00 N ATOM 222 CA LEU A 16 -5.707 -5.516 -3.190 1.00 0.00 C ATOM 223 C LEU A 16 -6.998 -5.612 -2.383 1.00 0.00 C ATOM 224 O LEU A 16 -7.933 -6.313 -2.768 1.00 0.00 O ATOM 225 CB LEU A 16 -5.981 -4.787 -4.510 1.00 0.00 C ATOM 226 CG LEU A 16 -5.299 -3.415 -4.494 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.847 -2.580 -3.333 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.789 -3.601 -4.319 1.00 0.00 C ATOM 0 H LEU A 16 -5.345 -7.206 -4.386 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.973 -4.954 -2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.610 -5.378 -5.347 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.055 -4.668 -4.655 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.499 -2.901 -5.434 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.360 -1.605 -3.324 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.922 -2.448 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.650 -3.092 -2.391 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.301 -2.626 -4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.592 -4.116 -3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.397 -4.193 -5.146 1.00 0.00 H new ATOM 240 N SER A 17 -7.040 -4.902 -1.261 1.00 0.00 N ATOM 241 CA SER A 17 -8.221 -4.913 -0.406 1.00 0.00 C ATOM 242 C SER A 17 -9.003 -3.609 -0.546 1.00 0.00 C ATOM 243 O SER A 17 -10.191 -3.551 -0.230 1.00 0.00 O ATOM 244 CB SER A 17 -7.804 -5.105 1.051 1.00 0.00 C ATOM 245 OG SER A 17 -7.155 -3.928 1.509 1.00 0.00 O ATOM 0 H SER A 17 -6.276 -4.316 -0.924 1.00 0.00 H new ATOM 0 HA SER A 17 -8.862 -5.739 -0.715 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.678 -5.316 1.667 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.136 -5.962 1.141 1.00 0.00 H new ATOM 0 HG SER A 17 -6.839 -3.409 0.740 1.00 0.00 H new ATOM 251 N GLY A 18 -8.326 -2.565 -1.012 1.00 0.00 N ATOM 252 CA GLY A 18 -8.967 -1.266 -1.179 1.00 0.00 C ATOM 253 C GLY A 18 -7.926 -0.171 -1.389 1.00 0.00 C ATOM 254 O GLY A 18 -6.724 -0.439 -1.407 1.00 0.00 O ATOM 0 H GLY A 18 -7.342 -2.592 -1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.645 -1.297 -2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.570 -1.037 -0.300 1.00 0.00 H new ATOM 258 N VAL A 19 -8.395 1.062 -1.550 1.00 0.00 N ATOM 259 CA VAL A 19 -7.495 2.189 -1.757 1.00 0.00 C ATOM 260 C VAL A 19 -7.232 2.903 -0.433 1.00 0.00 C ATOM 261 O VAL A 19 -8.146 3.443 0.188 1.00 0.00 O ATOM 262 CB VAL A 19 -8.114 3.175 -2.752 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.503 3.597 -2.259 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.219 4.411 -2.870 1.00 0.00 C ATOM 0 H VAL A 19 -9.386 1.305 -1.541 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.552 1.814 -2.156 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.204 2.696 -3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.943 4.299 -2.968 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.142 2.718 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.413 4.075 -1.283 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.659 5.113 -3.578 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.128 4.889 -1.895 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.231 4.113 -3.221 1.00 0.00 H new ATOM 274 N CYS A 20 -5.974 2.902 -0.010 1.00 0.00 N ATOM 275 CA CYS A 20 -5.586 3.549 1.240 1.00 0.00 C ATOM 276 C CYS A 20 -5.521 5.065 1.059 1.00 0.00 C ATOM 277 O CYS A 20 -5.726 5.579 -0.040 1.00 0.00 O ATOM 278 CB CYS A 20 -4.218 3.033 1.675 1.00 0.00 C ATOM 279 SG CYS A 20 -4.399 1.511 2.637 1.00 0.00 S ATOM 0 H CYS A 20 -5.204 2.461 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.330 3.316 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.597 2.846 0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.709 3.790 2.271 1.00 0.00 H new ATOM 284 N GLU A 21 -5.231 5.770 2.146 1.00 0.00 N ATOM 285 CA GLU A 21 -5.135 7.224 2.104 1.00 0.00 C ATOM 286 C GLU A 21 -4.023 7.705 3.029 1.00 0.00 C ATOM 287 O GLU A 21 -4.159 7.665 4.252 1.00 0.00 O ATOM 288 CB GLU A 21 -6.469 7.844 2.524 1.00 0.00 C ATOM 289 CG GLU A 21 -7.007 7.120 3.759 1.00 0.00 C ATOM 290 CD GLU A 21 -8.350 7.713 4.169 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.456 8.928 4.195 1.00 0.00 O ATOM 292 OE2 GLU A 21 -9.255 6.943 4.443 1.00 0.00 O ATOM 0 H GLU A 21 -5.059 5.360 3.064 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.902 7.534 1.085 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.336 8.904 2.741 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.187 7.773 1.707 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.120 6.057 3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.296 7.208 4.580 1.00 0.00 H new ATOM 299 N ILE A 22 -2.921 8.156 2.437 1.00 0.00 N ATOM 300 CA ILE A 22 -1.788 8.632 3.221 1.00 0.00 C ATOM 301 C ILE A 22 -1.295 9.979 2.696 1.00 0.00 C ATOM 302 O ILE A 22 -1.110 10.158 1.493 1.00 0.00 O ATOM 303 CB ILE A 22 -0.653 7.608 3.160 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.122 6.287 3.783 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.552 8.139 3.940 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.174 5.164 3.370 1.00 0.00 C ATOM 0 H ILE A 22 -2.789 8.202 1.427 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.110 8.760 4.254 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.370 7.439 2.121 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.148 6.374 4.869 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.137 6.059 3.457 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.362 7.411 3.898 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.885 9.079 3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.268 8.306 4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.507 4.225 3.813 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.170 5.072 2.284 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.833 5.392 3.718 1.00 0.00 H new ATOM 318 N SER A 23 -1.084 10.925 3.605 1.00 0.00 N ATOM 319 CA SER A 23 -0.613 12.249 3.213 1.00 0.00 C ATOM 320 C SER A 23 -1.561 12.882 2.201 1.00 0.00 C ATOM 321 O SER A 23 -1.125 13.497 1.227 1.00 0.00 O ATOM 322 CB SER A 23 0.788 12.143 2.606 1.00 0.00 C ATOM 323 OG SER A 23 0.679 11.898 1.210 1.00 0.00 O ATOM 0 H SER A 23 -1.230 10.803 4.607 1.00 0.00 H new ATOM 0 HA SER A 23 -0.580 12.879 4.102 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.344 13.064 2.783 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.344 11.338 3.086 1.00 0.00 H new ATOM 0 HG SER A 23 0.305 11.004 1.063 1.00 0.00 H new ATOM 329 N GLY A 24 -2.859 12.728 2.438 1.00 0.00 N ATOM 330 CA GLY A 24 -3.862 13.293 1.542 1.00 0.00 C ATOM 331 C GLY A 24 -3.831 12.601 0.185 1.00 0.00 C ATOM 332 O GLY A 24 -4.666 12.868 -0.679 1.00 0.00 O ATOM 0 H GLY A 24 -3.240 12.221 3.237 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.852 13.188 1.986 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.681 14.360 1.415 1.00 0.00 H new ATOM 336 N ARG A 25 -2.863 11.709 0.007 1.00 0.00 N ATOM 337 CA ARG A 25 -2.726 10.978 -1.246 1.00 0.00 C ATOM 338 C ARG A 25 -3.276 9.565 -1.107 1.00 0.00 C ATOM 339 O ARG A 25 -3.079 8.907 -0.086 1.00 0.00 O ATOM 340 CB ARG A 25 -1.255 10.922 -1.664 1.00 0.00 C ATOM 341 CG ARG A 25 -1.103 9.995 -2.873 1.00 0.00 C ATOM 342 CD ARG A 25 0.363 9.958 -3.309 1.00 0.00 C ATOM 343 NE ARG A 25 0.502 9.202 -4.549 1.00 0.00 N ATOM 344 CZ ARG A 25 1.691 8.788 -4.972 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.761 9.057 -4.276 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.789 8.112 -6.084 1.00 0.00 N ATOM 0 H ARG A 25 -2.164 11.476 0.712 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.298 11.501 -2.012 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.898 11.922 -1.912 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.644 10.561 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.443 8.991 -2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.729 10.346 -3.694 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.733 10.973 -3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.971 9.503 -2.527 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.329 8.988 -5.101 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.685 9.585 -3.407 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.674 8.739 -4.601 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.952 7.902 -6.628 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.702 7.794 -6.409 1.00 0.00 H new ATOM 360 N LEU A 26 -3.966 9.105 -2.143 1.00 0.00 N ATOM 361 CA LEU A 26 -4.541 7.767 -2.128 1.00 0.00 C ATOM 362 C LEU A 26 -3.445 6.707 -2.228 1.00 0.00 C ATOM 363 O LEU A 26 -2.519 6.827 -3.030 1.00 0.00 O ATOM 364 CB LEU A 26 -5.525 7.608 -3.292 1.00 0.00 C ATOM 365 CG LEU A 26 -4.749 7.477 -4.604 1.00 0.00 C ATOM 366 CD1 LEU A 26 -4.629 6.000 -4.988 1.00 0.00 C ATOM 367 CD2 LEU A 26 -5.491 8.232 -5.708 1.00 0.00 C ATOM 0 H LEU A 26 -4.140 9.634 -2.998 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.071 7.630 -1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.149 6.728 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.193 8.468 -3.337 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.751 7.898 -4.478 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.076 5.911 -5.923 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.101 5.461 -4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.625 5.575 -5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.941 8.141 -6.644 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.488 7.810 -5.831 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.574 9.284 -5.437 1.00 0.00 H new ATOM 379 N TYR A 27 -3.562 5.670 -1.409 1.00 0.00 N ATOM 380 CA TYR A 27 -2.585 4.585 -1.409 1.00 0.00 C ATOM 381 C TYR A 27 -3.257 3.261 -1.749 1.00 0.00 C ATOM 382 O TYR A 27 -4.476 3.136 -1.671 1.00 0.00 O ATOM 383 CB TYR A 27 -1.910 4.480 -0.050 1.00 0.00 C ATOM 384 CG TYR A 27 -0.695 5.376 -0.018 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.823 6.746 -0.261 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.563 4.826 0.248 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.309 7.568 -0.235 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.696 5.647 0.273 1.00 0.00 C ATOM 389 CZ TYR A 27 1.568 7.019 0.031 1.00 0.00 C ATOM 390 OH TYR A 27 2.683 7.831 0.054 1.00 0.00 O ATOM 0 H TYR A 27 -4.321 5.556 -0.737 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.832 4.805 -2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.607 4.767 0.737 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.618 3.448 0.144 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.794 7.170 -0.469 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.660 3.767 0.434 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.211 8.627 -0.420 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.667 5.222 0.479 1.00 0.00 H new ATOM 0 HH TYR A 27 3.476 7.292 0.254 1.00 0.00 H new ATOM 400 N ARG A 28 -2.454 2.273 -2.130 1.00 0.00 N ATOM 401 CA ARG A 28 -2.991 0.965 -2.480 1.00 0.00 C ATOM 402 C ARG A 28 -2.779 -0.015 -1.334 1.00 0.00 C ATOM 403 O ARG A 28 -1.678 -0.120 -0.793 1.00 0.00 O ATOM 404 CB ARG A 28 -2.295 0.439 -3.738 1.00 0.00 C ATOM 405 CG ARG A 28 -2.584 1.365 -4.923 1.00 0.00 C ATOM 406 CD ARG A 28 -4.026 1.165 -5.393 1.00 0.00 C ATOM 407 NE ARG A 28 -4.248 1.865 -6.650 1.00 0.00 N ATOM 408 CZ ARG A 28 -5.477 2.142 -7.071 1.00 0.00 C ATOM 409 NH1 ARG A 28 -6.508 1.790 -6.352 1.00 0.00 N ATOM 410 NH2 ARG A 28 -5.652 2.765 -8.203 1.00 0.00 N ATOM 0 H ARG A 28 -1.440 2.352 -2.204 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.060 1.064 -2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.220 0.376 -3.569 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.643 -0.570 -3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.427 2.404 -4.632 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.893 1.154 -5.739 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.231 0.102 -5.520 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.717 1.535 -4.636 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.448 2.147 -7.216 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.370 1.302 -5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.452 2.003 -6.675 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.846 3.039 -8.764 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.595 2.978 -8.527 1.00 0.00 H new ATOM 424 N LEU A 29 -3.837 -0.729 -0.965 1.00 0.00 N ATOM 425 CA LEU A 29 -3.750 -1.696 0.123 1.00 0.00 C ATOM 426 C LEU A 29 -3.643 -3.111 -0.422 1.00 0.00 C ATOM 427 O LEU A 29 -4.632 -3.686 -0.874 1.00 0.00 O ATOM 428 CB LEU A 29 -4.988 -1.588 1.017 1.00 0.00 C ATOM 429 CG LEU A 29 -4.913 -2.635 2.130 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.592 -2.481 2.883 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.074 -2.418 3.105 1.00 0.00 C ATOM 0 H LEU A 29 -4.757 -0.658 -1.399 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.856 -1.475 0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.051 -0.589 1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.891 -1.737 0.424 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.975 -3.633 1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.537 -3.226 3.677 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.761 -2.624 2.192 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.535 -1.483 3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.025 -3.162 3.900 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.005 -1.420 3.537 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.020 -2.518 2.573 1.00 0.00 H new ATOM 443 N CYS A 30 -2.439 -3.670 -0.371 1.00 0.00 N ATOM 444 CA CYS A 30 -2.223 -5.023 -0.865 1.00 0.00 C ATOM 445 C CYS A 30 -1.937 -5.977 0.292 1.00 0.00 C ATOM 446 O CYS A 30 -1.276 -5.600 1.258 1.00 0.00 O ATOM 447 CB CYS A 30 -1.057 -5.046 -1.850 1.00 0.00 C ATOM 448 SG CYS A 30 0.418 -4.335 -1.095 1.00 0.00 S ATOM 0 H CYS A 30 -1.607 -3.213 0.003 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.129 -5.349 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.856 -6.071 -2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.320 -4.486 -2.748 1.00 0.00 H new ATOM 453 N CYS A 31 -2.439 -7.212 0.206 1.00 0.00 N ATOM 454 CA CYS A 31 -2.216 -8.171 1.270 1.00 0.00 C ATOM 455 C CYS A 31 -1.446 -9.376 0.745 1.00 0.00 C ATOM 456 O CYS A 31 -1.742 -9.889 -0.333 1.00 0.00 O ATOM 457 CB CYS A 31 -3.558 -8.622 1.841 1.00 0.00 C ATOM 458 SG CYS A 31 -4.542 -7.175 2.294 1.00 0.00 S ATOM 0 H CYS A 31 -2.992 -7.559 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.628 -7.697 2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.094 -9.223 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.399 -9.254 2.715 1.00 0.00 H new ATOM 463 N ARG A 32 -0.453 -9.818 1.511 1.00 0.00 N ATOM 464 CA ARG A 32 0.360 -10.960 1.103 1.00 0.00 C ATOM 465 C ARG A 32 0.760 -11.796 2.312 1.00 0.00 C ATOM 466 O ARG A 32 1.292 -11.228 3.253 1.00 0.00 O ATOM 467 CB ARG A 32 1.610 -10.463 0.379 1.00 0.00 C ATOM 468 CG ARG A 32 2.504 -9.712 1.364 1.00 0.00 C ATOM 469 CD ARG A 32 3.308 -8.660 0.607 1.00 0.00 C ATOM 470 NE ARG A 32 4.212 -7.961 1.515 1.00 0.00 N ATOM 471 CZ ARG A 32 5.446 -8.408 1.737 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.866 -9.485 1.132 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.235 -7.771 2.558 1.00 0.00 N ATOM 474 OXT ARG A 32 0.531 -12.994 2.280 1.00 0.00 O ATOM 0 H ARG A 32 -0.193 -9.408 2.408 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.227 -11.586 0.431 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.152 -11.304 -0.052 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.329 -9.808 -0.446 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.898 -9.238 2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.175 -10.407 1.868 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.879 -9.134 -0.191 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.632 -7.946 0.135 1.00 0.00 H new ATOM 0 HE ARG A 32 3.893 -7.115 1.988 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.249 -9.983 0.490 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.811 -9.829 1.301 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.907 -6.929 3.031 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.180 -8.115 2.727 1.00 0.00 H new TER 488 ARG A 32