USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 VAL N :NH3+ 138:sc= -1.67! (180deg=-2.8!) USER MOD Single : A 3 HIS : no HE2:sc= -0.0379 K(o=-0.038,f=-0.79) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.290 10.187 0.507 1.00 0.00 N ATOM 2 CA VAL A 1 -6.479 8.964 0.245 1.00 0.00 C ATOM 3 C VAL A 1 -5.730 8.545 1.512 1.00 0.00 C ATOM 4 O VAL A 1 -5.763 9.224 2.520 1.00 0.00 O ATOM 5 CB VAL A 1 -5.491 9.370 -0.848 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.252 9.659 -2.142 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.734 10.626 -0.411 1.00 0.00 C ATOM 0 H1 VAL A 1 -7.205 10.839 -0.298 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.288 9.922 0.633 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.944 10.655 1.369 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.096 8.117 -0.056 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.783 8.559 -1.016 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.547 9.949 -2.922 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.791 8.765 -2.454 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -6.961 10.470 -1.974 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.029 10.916 -1.190 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.442 11.437 -0.242 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.191 10.421 0.511 1.00 0.00 H new ATOM 17 N VAL A 2 -5.050 7.432 1.468 1.00 0.00 N ATOM 18 CA VAL A 2 -4.295 6.971 2.668 1.00 0.00 C ATOM 19 C VAL A 2 -2.795 7.188 2.456 1.00 0.00 C ATOM 20 O VAL A 2 -2.038 7.329 3.396 1.00 0.00 O ATOM 21 CB VAL A 2 -4.613 5.481 2.790 1.00 0.00 C ATOM 22 CG1 VAL A 2 -3.840 4.887 3.970 1.00 0.00 C ATOM 23 CG2 VAL A 2 -6.114 5.301 3.023 1.00 0.00 C ATOM 0 H VAL A 2 -4.984 6.822 0.653 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.572 7.518 3.569 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.321 4.971 1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.067 3.824 4.056 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.770 5.017 3.807 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.131 5.396 4.889 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.344 4.239 3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.403 5.812 3.941 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.666 5.724 2.183 1.00 0.00 H new ATOM 33 N HIS A 3 -2.362 7.218 1.226 1.00 0.00 N ATOM 34 CA HIS A 3 -0.911 7.429 0.948 1.00 0.00 C ATOM 35 C HIS A 3 -0.071 6.371 1.670 1.00 0.00 C ATOM 36 O HIS A 3 0.295 6.533 2.817 1.00 0.00 O ATOM 37 CB HIS A 3 -0.603 8.822 1.497 1.00 0.00 C ATOM 38 CG HIS A 3 -0.007 9.672 0.407 1.00 0.00 C ATOM 39 ND1 HIS A 3 1.022 9.220 -0.405 1.00 0.00 N ATOM 40 CD2 HIS A 3 -0.286 10.948 -0.014 1.00 0.00 C ATOM 41 CE1 HIS A 3 1.322 10.210 -1.266 1.00 0.00 C ATOM 42 NE2 HIS A 3 0.555 11.286 -1.071 1.00 0.00 N ATOM 0 H HIS A 3 -2.950 7.106 0.400 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.679 7.346 -0.114 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.514 9.285 1.876 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.090 8.749 2.335 1.00 0.00 H new ATOM 0 HD1 HIS A 3 1.470 8.305 -0.358 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.042 11.592 0.410 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.090 10.143 -2.023 1.00 0.00 H new ATOM 50 N CYS A 4 0.242 5.293 1.005 1.00 0.00 N ATOM 51 CA CYS A 4 1.063 4.232 1.654 1.00 0.00 C ATOM 52 C CYS A 4 2.435 4.793 2.032 1.00 0.00 C ATOM 53 O CYS A 4 2.994 4.458 3.057 1.00 0.00 O ATOM 54 CB CYS A 4 1.205 3.136 0.594 1.00 0.00 C ATOM 55 SG CYS A 4 -0.096 1.896 0.820 1.00 0.00 S ATOM 0 H CYS A 4 -0.035 5.101 0.042 1.00 0.00 H new ATOM 0 HA CYS A 4 0.607 3.855 2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.137 3.570 -0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.186 2.667 0.671 1.00 0.00 H new ATOM 60 N ASP A 5 2.980 5.649 1.211 1.00 0.00 N ATOM 61 CA ASP A 5 4.314 6.236 1.525 1.00 0.00 C ATOM 62 C ASP A 5 4.561 7.483 0.671 1.00 0.00 C ATOM 63 O ASP A 5 3.638 8.152 0.251 1.00 0.00 O ATOM 64 CB ASP A 5 5.321 5.138 1.183 1.00 0.00 C ATOM 65 CG ASP A 5 6.290 4.954 2.353 1.00 0.00 C ATOM 66 OD1 ASP A 5 5.907 5.268 3.467 1.00 0.00 O ATOM 67 OD2 ASP A 5 7.397 4.503 2.114 1.00 0.00 O ATOM 0 H ASP A 5 2.560 5.967 0.338 1.00 0.00 H new ATOM 0 HA ASP A 5 4.392 6.549 2.566 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.800 4.203 0.977 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.871 5.402 0.279 1.00 0.00 H new ATOM 72 N MET A 6 5.799 7.804 0.417 1.00 0.00 N ATOM 73 CA MET A 6 6.104 9.011 -0.403 1.00 0.00 C ATOM 74 C MET A 6 5.954 8.701 -1.896 1.00 0.00 C ATOM 75 O MET A 6 5.879 9.593 -2.717 1.00 0.00 O ATOM 76 CB MET A 6 7.557 9.353 -0.072 1.00 0.00 C ATOM 77 CG MET A 6 7.597 10.552 0.878 1.00 0.00 C ATOM 78 SD MET A 6 6.694 10.151 2.393 1.00 0.00 S ATOM 79 CE MET A 6 6.452 11.850 2.969 1.00 0.00 C ATOM 0 H MET A 6 6.614 7.283 0.742 1.00 0.00 H new ATOM 0 HA MET A 6 5.426 9.836 -0.185 1.00 0.00 H new ATOM 0 HB2 MET A 6 8.048 8.495 0.388 1.00 0.00 H new ATOM 0 HB3 MET A 6 8.105 9.582 -0.986 1.00 0.00 H new ATOM 0 HG2 MET A 6 8.630 10.808 1.114 1.00 0.00 H new ATOM 0 HG3 MET A 6 7.154 11.425 0.398 1.00 0.00 H new ATOM 0 HE1 MET A 6 5.904 11.840 3.911 1.00 0.00 H new ATOM 0 HE2 MET A 6 7.422 12.325 3.118 1.00 0.00 H new ATOM 0 HE3 MET A 6 5.885 12.409 2.225 1.00 0.00 H new ATOM 89 N GLU A 7 5.912 7.447 -2.254 1.00 0.00 N ATOM 90 CA GLU A 7 5.771 7.092 -3.697 1.00 0.00 C ATOM 91 C GLU A 7 4.735 5.980 -3.877 1.00 0.00 C ATOM 92 O GLU A 7 4.750 5.258 -4.854 1.00 0.00 O ATOM 93 CB GLU A 7 7.157 6.605 -4.123 1.00 0.00 C ATOM 94 CG GLU A 7 7.868 7.710 -4.907 1.00 0.00 C ATOM 95 CD GLU A 7 8.167 7.218 -6.325 1.00 0.00 C ATOM 96 OE1 GLU A 7 8.227 6.014 -6.514 1.00 0.00 O ATOM 97 OE2 GLU A 7 8.331 8.054 -7.199 1.00 0.00 O ATOM 0 H GLU A 7 5.969 6.655 -1.614 1.00 0.00 H new ATOM 0 HA GLU A 7 5.432 7.938 -4.295 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.744 6.332 -3.246 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.066 5.709 -4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 7 7.244 8.603 -4.944 1.00 0.00 H new ATOM 0 HG3 GLU A 7 8.794 7.989 -4.404 1.00 0.00 H new ATOM 104 N VAL A 8 3.834 5.833 -2.944 1.00 0.00 N ATOM 105 CA VAL A 8 2.802 4.763 -3.071 1.00 0.00 C ATOM 106 C VAL A 8 1.457 5.257 -2.531 1.00 0.00 C ATOM 107 O VAL A 8 1.399 6.067 -1.628 1.00 0.00 O ATOM 108 CB VAL A 8 3.327 3.605 -2.225 1.00 0.00 C ATOM 109 CG1 VAL A 8 2.473 2.360 -2.477 1.00 0.00 C ATOM 110 CG2 VAL A 8 4.780 3.311 -2.610 1.00 0.00 C ATOM 0 H VAL A 8 3.767 6.405 -2.102 1.00 0.00 H new ATOM 0 HA VAL A 8 2.638 4.469 -4.108 1.00 0.00 H new ATOM 0 HB VAL A 8 3.276 3.874 -1.170 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.848 1.533 -1.873 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.438 2.568 -2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.524 2.091 -3.532 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.156 2.485 -2.007 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.830 3.042 -3.665 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.390 4.197 -2.432 1.00 0.00 H new ATOM 120 N ILE A 9 0.375 4.772 -3.077 1.00 0.00 N ATOM 121 CA ILE A 9 -0.965 5.213 -2.596 1.00 0.00 C ATOM 122 C ILE A 9 -2.045 4.233 -3.065 1.00 0.00 C ATOM 123 O ILE A 9 -1.983 3.704 -4.157 1.00 0.00 O ATOM 124 CB ILE A 9 -1.180 6.590 -3.224 1.00 0.00 C ATOM 125 CG1 ILE A 9 -2.564 7.115 -2.834 1.00 0.00 C ATOM 126 CG2 ILE A 9 -1.089 6.479 -4.747 1.00 0.00 C ATOM 127 CD1 ILE A 9 -2.552 8.645 -2.846 1.00 0.00 C ATOM 0 H ILE A 9 0.361 4.090 -3.835 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.021 5.249 -1.508 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.413 7.276 -2.865 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.316 6.741 -3.529 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.837 6.751 -1.844 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.243 7.462 -5.193 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.105 6.103 -5.026 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.855 5.793 -5.108 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.538 9.019 -2.568 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.812 9.009 -2.133 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.298 8.999 -3.845 1.00 0.00 H new ATOM 139 N CYS A 10 -3.032 3.987 -2.247 1.00 0.00 N ATOM 140 CA CYS A 10 -4.112 3.040 -2.648 1.00 0.00 C ATOM 141 C CYS A 10 -5.466 3.756 -2.654 1.00 0.00 C ATOM 142 O CYS A 10 -5.583 4.867 -2.177 1.00 0.00 O ATOM 143 CB CYS A 10 -4.089 1.941 -1.585 1.00 0.00 C ATOM 144 SG CYS A 10 -3.789 0.342 -2.379 1.00 0.00 S ATOM 0 H CYS A 10 -3.137 4.400 -1.320 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.961 2.639 -3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.310 2.146 -0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.037 1.920 -1.047 1.00 0.00 H new ATOM 149 N PRO A 11 -6.444 3.089 -3.203 1.00 0.00 N ATOM 150 CA PRO A 11 -7.810 3.660 -3.283 1.00 0.00 C ATOM 151 C PRO A 11 -8.556 3.503 -1.951 1.00 0.00 C ATOM 152 O PRO A 11 -9.739 3.229 -1.926 1.00 0.00 O ATOM 153 CB PRO A 11 -8.476 2.827 -4.371 1.00 0.00 C ATOM 154 CG PRO A 11 -7.740 1.521 -4.385 1.00 0.00 C ATOM 155 CD PRO A 11 -6.368 1.753 -3.799 1.00 0.00 C ATOM 0 HA PRO A 11 -7.808 4.729 -3.498 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.535 2.678 -4.158 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.412 3.323 -5.339 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.280 0.773 -3.805 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.660 1.139 -5.403 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.123 0.998 -3.052 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.595 1.704 -4.566 1.00 0.00 H new ATOM 163 N ASP A 12 -7.882 3.674 -0.844 1.00 0.00 N ATOM 164 CA ASP A 12 -8.560 3.535 0.472 1.00 0.00 C ATOM 165 C ASP A 12 -8.993 2.091 0.696 1.00 0.00 C ATOM 166 O ASP A 12 -9.490 1.429 -0.193 1.00 0.00 O ATOM 167 CB ASP A 12 -9.781 4.452 0.410 1.00 0.00 C ATOM 168 CG ASP A 12 -9.409 5.772 -0.270 1.00 0.00 C ATOM 169 OD1 ASP A 12 -8.226 6.060 -0.352 1.00 0.00 O ATOM 170 OD2 ASP A 12 -10.312 6.472 -0.696 1.00 0.00 O ATOM 0 H ASP A 12 -6.889 3.904 -0.798 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.897 3.803 1.295 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -10.585 3.964 -0.140 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -10.154 4.644 1.416 1.00 0.00 H new ATOM 175 N GLY A 13 -8.807 1.606 1.885 1.00 0.00 N ATOM 176 CA GLY A 13 -9.205 0.204 2.197 1.00 0.00 C ATOM 177 C GLY A 13 -8.097 -0.757 1.763 1.00 0.00 C ATOM 178 O GLY A 13 -8.356 -1.798 1.192 1.00 0.00 O ATOM 0 H GLY A 13 -8.394 2.121 2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.393 0.099 3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.135 -0.043 1.684 1.00 0.00 H new ATOM 182 N TYR A 14 -6.865 -0.419 2.026 1.00 0.00 N ATOM 183 CA TYR A 14 -5.747 -1.321 1.622 1.00 0.00 C ATOM 184 C TYR A 14 -4.562 -1.171 2.581 1.00 0.00 C ATOM 185 O TYR A 14 -4.355 -0.129 3.171 1.00 0.00 O ATOM 186 CB TYR A 14 -5.363 -0.866 0.214 1.00 0.00 C ATOM 187 CG TYR A 14 -6.268 -1.537 -0.792 1.00 0.00 C ATOM 188 CD1 TYR A 14 -6.176 -2.917 -1.003 1.00 0.00 C ATOM 189 CD2 TYR A 14 -7.200 -0.779 -1.511 1.00 0.00 C ATOM 190 CE1 TYR A 14 -7.015 -3.540 -1.932 1.00 0.00 C ATOM 191 CE2 TYR A 14 -8.040 -1.404 -2.442 1.00 0.00 C ATOM 192 CZ TYR A 14 -7.947 -2.784 -2.652 1.00 0.00 C ATOM 193 OH TYR A 14 -8.775 -3.400 -3.567 1.00 0.00 O ATOM 0 H TYR A 14 -6.583 0.439 2.501 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.036 -2.372 1.647 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.450 0.217 0.133 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.323 -1.118 0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.457 -3.501 -0.448 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.271 0.286 -1.348 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.944 -4.605 -2.094 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.759 -0.820 -2.997 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.362 -2.732 -3.978 1.00 0.00 H new ATOM 203 N THR A 15 -3.782 -2.207 2.735 1.00 0.00 N ATOM 204 CA THR A 15 -2.609 -2.134 3.651 1.00 0.00 C ATOM 205 C THR A 15 -1.315 -2.019 2.841 1.00 0.00 C ATOM 206 O THR A 15 -1.199 -2.560 1.758 1.00 0.00 O ATOM 207 CB THR A 15 -2.636 -3.448 4.434 1.00 0.00 C ATOM 208 OG1 THR A 15 -1.507 -3.507 5.295 1.00 0.00 O ATOM 209 CG2 THR A 15 -2.601 -4.625 3.458 1.00 0.00 C ATOM 0 H THR A 15 -3.908 -3.103 2.264 1.00 0.00 H new ATOM 0 HA THR A 15 -2.651 -1.266 4.309 1.00 0.00 H new ATOM 0 HB THR A 15 -3.548 -3.500 5.028 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.523 -4.347 5.799 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.620 -5.561 4.016 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.468 -4.577 2.799 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.690 -4.577 2.862 1.00 0.00 H new ATOM 217 N CYS A 16 -0.342 -1.315 3.356 1.00 0.00 N ATOM 218 CA CYS A 16 0.944 -1.162 2.615 1.00 0.00 C ATOM 219 C CYS A 16 1.978 -2.165 3.136 1.00 0.00 C ATOM 220 O CYS A 16 2.397 -2.103 4.275 1.00 0.00 O ATOM 221 CB CYS A 16 1.406 0.272 2.896 1.00 0.00 C ATOM 222 SG CYS A 16 0.003 1.414 2.779 1.00 0.00 S ATOM 0 H CYS A 16 -0.382 -0.839 4.257 1.00 0.00 H new ATOM 0 HA CYS A 16 0.824 -1.349 1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.851 0.331 3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.179 0.559 2.183 1.00 0.00 H new ATOM 227 N CYS A 17 2.395 -3.086 2.312 1.00 0.00 N ATOM 228 CA CYS A 17 3.404 -4.089 2.761 1.00 0.00 C ATOM 229 C CYS A 17 4.737 -3.852 2.047 1.00 0.00 C ATOM 230 O CYS A 17 4.798 -3.777 0.836 1.00 0.00 O ATOM 231 CB CYS A 17 2.820 -5.445 2.367 1.00 0.00 C ATOM 232 SG CYS A 17 1.458 -5.861 3.485 1.00 0.00 S ATOM 0 H CYS A 17 2.081 -3.188 1.347 1.00 0.00 H new ATOM 0 HA CYS A 17 3.600 -4.026 3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.464 -5.414 1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.592 -6.213 2.414 1.00 0.00 H new ATOM 0 HG CYS A 17 0.958 -7.013 3.150 1.00 0.00 H new ATOM 238 N ARG A 18 5.805 -3.731 2.784 1.00 0.00 N ATOM 239 CA ARG A 18 7.129 -3.496 2.140 1.00 0.00 C ATOM 240 C ARG A 18 7.770 -4.826 1.735 1.00 0.00 C ATOM 241 O ARG A 18 7.944 -5.714 2.545 1.00 0.00 O ATOM 242 CB ARG A 18 7.970 -2.802 3.212 1.00 0.00 C ATOM 243 CG ARG A 18 8.567 -1.516 2.639 1.00 0.00 C ATOM 244 CD ARG A 18 10.079 -1.686 2.470 1.00 0.00 C ATOM 245 NE ARG A 18 10.682 -0.621 3.320 1.00 0.00 N ATOM 246 CZ ARG A 18 11.546 0.211 2.806 1.00 0.00 C ATOM 247 NH1 ARG A 18 12.386 -0.198 1.897 1.00 0.00 N ATOM 248 NH2 ARG A 18 11.568 1.453 3.203 1.00 0.00 N ATOM 0 H ARG A 18 5.820 -3.784 3.802 1.00 0.00 H new ATOM 0 HA ARG A 18 7.045 -2.898 1.233 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.354 -2.573 4.081 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.766 -3.465 3.551 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.107 -1.285 1.678 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.357 -0.677 3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.403 -2.677 2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.375 -1.574 1.427 1.00 0.00 H new ATOM 0 HE ARG A 18 10.420 -0.542 4.303 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.368 -1.169 1.587 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.061 0.453 1.496 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.911 1.773 3.914 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.243 2.105 2.802 1.00 0.00 H new ATOM 262 N LEU A 19 8.122 -4.969 0.486 1.00 0.00 N ATOM 263 CA LEU A 19 8.753 -6.242 0.032 1.00 0.00 C ATOM 264 C LEU A 19 10.181 -6.343 0.575 1.00 0.00 C ATOM 265 O LEU A 19 10.763 -5.357 0.979 1.00 0.00 O ATOM 266 CB LEU A 19 8.763 -6.153 -1.494 1.00 0.00 C ATOM 267 CG LEU A 19 7.861 -7.241 -2.078 1.00 0.00 C ATOM 268 CD1 LEU A 19 6.549 -6.616 -2.554 1.00 0.00 C ATOM 269 CD2 LEU A 19 8.567 -7.904 -3.262 1.00 0.00 C ATOM 0 H LEU A 19 8.000 -4.261 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 19 8.216 -7.122 0.385 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.417 -5.170 -1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.780 -6.270 -1.868 1.00 0.00 H new ATOM 0 HG LEU A 19 7.651 -7.988 -1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.906 -7.392 -2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.046 -6.141 -1.712 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.759 -5.869 -3.320 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.926 -8.680 -3.680 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.776 -7.156 -4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.503 -8.349 -2.925 1.00 0.00 H new ATOM 281 N PRO A 20 10.697 -7.542 0.567 1.00 0.00 N ATOM 282 CA PRO A 20 12.071 -7.784 1.067 1.00 0.00 C ATOM 283 C PRO A 20 13.107 -7.267 0.064 1.00 0.00 C ATOM 284 O PRO A 20 14.293 -7.271 0.327 1.00 0.00 O ATOM 285 CB PRO A 20 12.145 -9.303 1.191 1.00 0.00 C ATOM 286 CG PRO A 20 11.127 -9.823 0.224 1.00 0.00 C ATOM 287 CD PRO A 20 10.053 -8.773 0.096 1.00 0.00 C ATOM 0 HA PRO A 20 12.280 -7.273 2.007 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.142 -9.670 0.949 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.924 -9.627 2.208 1.00 0.00 H new ATOM 0 HG2 PRO A 20 11.585 -10.025 -0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.705 -10.763 0.579 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.712 -8.675 -0.935 1.00 0.00 H new ATOM 0 HD3 PRO A 20 9.179 -9.021 0.698 1.00 0.00 H new ATOM 295 N SER A 21 12.669 -6.822 -1.081 1.00 0.00 N ATOM 296 CA SER A 21 13.634 -6.306 -2.096 1.00 0.00 C ATOM 297 C SER A 21 13.466 -4.793 -2.266 1.00 0.00 C ATOM 298 O SER A 21 13.676 -4.253 -3.333 1.00 0.00 O ATOM 299 CB SER A 21 13.275 -7.035 -3.389 1.00 0.00 C ATOM 300 OG SER A 21 14.421 -7.091 -4.229 1.00 0.00 O ATOM 0 H SER A 21 11.688 -6.793 -1.359 1.00 0.00 H new ATOM 0 HA SER A 21 14.670 -6.478 -1.806 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.923 -8.042 -3.167 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.461 -6.518 -3.898 1.00 0.00 H new ATOM 0 HG SER A 21 14.195 -7.560 -5.060 1.00 0.00 H new ATOM 306 N GLY A 22 13.094 -4.106 -1.220 1.00 0.00 N ATOM 307 CA GLY A 22 12.916 -2.629 -1.324 1.00 0.00 C ATOM 308 C GLY A 22 11.736 -2.317 -2.245 1.00 0.00 C ATOM 309 O GLY A 22 11.904 -1.801 -3.332 1.00 0.00 O ATOM 0 H GLY A 22 12.906 -4.503 -0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.741 -2.203 -0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.825 -2.170 -1.713 1.00 0.00 H new ATOM 313 N ALA A 23 10.542 -2.626 -1.818 1.00 0.00 N ATOM 314 CA ALA A 23 9.352 -2.348 -2.672 1.00 0.00 C ATOM 315 C ALA A 23 8.099 -2.209 -1.803 1.00 0.00 C ATOM 316 O ALA A 23 8.151 -2.334 -0.595 1.00 0.00 O ATOM 317 CB ALA A 23 9.230 -3.564 -3.589 1.00 0.00 C ATOM 0 H ALA A 23 10.339 -3.058 -0.917 1.00 0.00 H new ATOM 0 HA ALA A 23 9.456 -1.420 -3.234 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.374 -3.436 -4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.138 -3.663 -4.184 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.091 -4.462 -2.986 1.00 0.00 H new ATOM 323 N TRP A 24 6.972 -1.955 -2.411 1.00 0.00 N ATOM 324 CA TRP A 24 5.716 -1.812 -1.621 1.00 0.00 C ATOM 325 C TRP A 24 4.581 -2.595 -2.287 1.00 0.00 C ATOM 326 O TRP A 24 4.521 -2.717 -3.495 1.00 0.00 O ATOM 327 CB TRP A 24 5.408 -0.315 -1.631 1.00 0.00 C ATOM 328 CG TRP A 24 6.078 0.343 -0.467 1.00 0.00 C ATOM 329 CD1 TRP A 24 7.031 1.298 -0.559 1.00 0.00 C ATOM 330 CD2 TRP A 24 5.864 0.113 0.956 1.00 0.00 C ATOM 331 NE1 TRP A 24 7.415 1.670 0.717 1.00 0.00 N ATOM 332 CE2 TRP A 24 6.724 0.969 1.684 1.00 0.00 C ATOM 333 CE3 TRP A 24 5.015 -0.744 1.678 1.00 0.00 C ATOM 334 CZ2 TRP A 24 6.742 0.974 3.079 1.00 0.00 C ATOM 335 CZ3 TRP A 24 5.030 -0.742 3.083 1.00 0.00 C ATOM 336 CH2 TRP A 24 5.892 0.115 3.782 1.00 0.00 C ATOM 0 H TRP A 24 6.867 -1.840 -3.419 1.00 0.00 H new ATOM 0 HA TRP A 24 5.820 -2.200 -0.608 1.00 0.00 H new ATOM 0 HB2 TRP A 24 5.754 0.132 -2.563 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.331 -0.155 -1.582 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.427 1.704 -1.478 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.123 2.376 0.918 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.347 -1.408 1.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.408 1.637 3.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.374 -1.404 3.628 1.00 0.00 H new ATOM 0 HH2 TRP A 24 5.899 0.112 4.862 1.00 0.00 H new ATOM 347 N GLY A 25 3.681 -3.125 -1.506 1.00 0.00 N ATOM 348 CA GLY A 25 2.549 -3.900 -2.087 1.00 0.00 C ATOM 349 C GLY A 25 1.255 -3.531 -1.358 1.00 0.00 C ATOM 350 O GLY A 25 1.208 -3.480 -0.146 1.00 0.00 O ATOM 0 H GLY A 25 3.681 -3.055 -0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.454 -3.684 -3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.740 -4.969 -1.994 1.00 0.00 H new ATOM 354 N CYS A 26 0.204 -3.273 -2.087 1.00 0.00 N ATOM 355 CA CYS A 26 -1.083 -2.905 -1.432 1.00 0.00 C ATOM 356 C CYS A 26 -1.990 -4.134 -1.315 1.00 0.00 C ATOM 357 O CYS A 26 -2.465 -4.662 -2.301 1.00 0.00 O ATOM 358 CB CYS A 26 -1.712 -1.859 -2.353 1.00 0.00 C ATOM 359 SG CYS A 26 -2.210 -0.420 -1.376 1.00 0.00 S ATOM 0 H CYS A 26 0.181 -3.301 -3.106 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.937 -2.523 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.000 -1.561 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.577 -2.282 -2.865 1.00 0.00 H new ATOM 364 N CYS A 27 -2.235 -4.590 -0.117 1.00 0.00 N ATOM 365 CA CYS A 27 -3.114 -5.783 0.061 1.00 0.00 C ATOM 366 C CYS A 27 -4.483 -5.352 0.595 1.00 0.00 C ATOM 367 O CYS A 27 -4.581 -4.431 1.378 1.00 0.00 O ATOM 368 CB CYS A 27 -2.388 -6.659 1.082 1.00 0.00 C ATOM 369 SG CYS A 27 -1.385 -7.890 0.215 1.00 0.00 S ATOM 0 H CYS A 27 -1.866 -4.190 0.745 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.291 -6.313 -0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.755 -6.043 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.110 -7.154 1.731 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.765 -8.634 1.083 1.00 0.00 H new ATOM 375 N PRO A 28 -5.500 -6.036 0.148 1.00 0.00 N ATOM 376 CA PRO A 28 -6.883 -5.717 0.583 1.00 0.00 C ATOM 377 C PRO A 28 -7.097 -6.118 2.045 1.00 0.00 C ATOM 378 O PRO A 28 -6.505 -7.060 2.534 1.00 0.00 O ATOM 379 CB PRO A 28 -7.752 -6.560 -0.345 1.00 0.00 C ATOM 380 CG PRO A 28 -6.872 -7.689 -0.776 1.00 0.00 C ATOM 381 CD PRO A 28 -5.462 -7.160 -0.793 1.00 0.00 C ATOM 0 HA PRO A 28 -7.113 -4.653 0.528 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.640 -6.926 0.170 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.096 -5.979 -1.200 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.960 -8.532 -0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.161 -8.050 -1.763 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -4.746 -7.920 -0.480 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.168 -6.836 -1.791 1.00 0.00 H new ATOM 389 N PHE A 29 -7.939 -5.409 2.747 1.00 0.00 N ATOM 390 CA PHE A 29 -8.189 -5.749 4.177 1.00 0.00 C ATOM 391 C PHE A 29 -9.586 -5.284 4.598 1.00 0.00 C ATOM 392 O PHE A 29 -9.867 -5.115 5.769 1.00 0.00 O ATOM 393 CB PHE A 29 -7.116 -4.990 4.958 1.00 0.00 C ATOM 394 CG PHE A 29 -6.738 -5.779 6.189 1.00 0.00 C ATOM 395 CD1 PHE A 29 -6.366 -7.122 6.070 1.00 0.00 C ATOM 396 CD2 PHE A 29 -6.763 -5.167 7.447 1.00 0.00 C ATOM 397 CE1 PHE A 29 -6.018 -7.856 7.211 1.00 0.00 C ATOM 398 CE2 PHE A 29 -6.415 -5.900 8.588 1.00 0.00 C ATOM 399 CZ PHE A 29 -6.043 -7.244 8.469 1.00 0.00 C ATOM 0 H PHE A 29 -8.464 -4.610 2.392 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.144 -6.823 4.358 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -6.239 -4.831 4.331 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -7.487 -4.005 5.243 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.347 -7.593 5.098 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.051 -4.130 7.538 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.731 -8.893 7.120 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.434 -5.429 9.559 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.775 -7.809 9.349 1.00 0.00 H new