USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=11 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 6 MET CE :methyl 150:sc= -0.0786 (180deg=-0.574) USER MOD Single : A 12 LYS NZ :NH3+ 149:sc= -0.616 (180deg=-1.91!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00536 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 120:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0.113 (180deg=0.0873) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 3 -2.876 6.439 3.810 1.00 0.00 N ATOM 21 CA GLY A 3 -2.978 5.178 4.604 1.00 0.00 C ATOM 22 C GLY A 3 -1.599 4.520 4.724 1.00 0.00 C ATOM 23 O GLY A 3 -0.732 4.722 3.897 1.00 0.00 O ATOM 0 HA2 GLY A 3 -3.374 5.394 5.596 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.677 4.492 4.125 1.00 0.00 H new ATOM 27 N GLY A 4 -1.394 3.731 5.749 1.00 0.00 N ATOM 28 CA GLY A 4 -0.075 3.051 5.930 1.00 0.00 C ATOM 29 C GLY A 4 -0.278 1.706 6.640 1.00 0.00 C ATOM 30 O GLY A 4 -0.972 1.623 7.635 1.00 0.00 O ATOM 0 H GLY A 4 -2.086 3.528 6.471 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.399 2.894 4.961 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.594 3.684 6.514 1.00 0.00 H new ATOM 34 N LEU A 5 0.336 0.656 6.133 1.00 0.00 N ATOM 35 CA LEU A 5 0.210 -0.706 6.759 1.00 0.00 C ATOM 36 C LEU A 5 -1.236 -1.220 6.686 1.00 0.00 C ATOM 37 O LEU A 5 -2.070 -0.881 7.507 1.00 0.00 O ATOM 38 CB LEU A 5 0.659 -0.530 8.220 1.00 0.00 C ATOM 39 CG LEU A 5 1.685 -1.609 8.590 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.030 -2.992 8.525 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.867 -1.557 7.615 1.00 0.00 C ATOM 0 H LEU A 5 0.926 0.686 5.302 1.00 0.00 H new ATOM 0 HA LEU A 5 0.819 -1.444 6.236 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.095 0.460 8.358 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.203 -0.594 8.884 1.00 0.00 H new ATOM 0 HG LEU A 5 2.043 -1.426 9.603 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.763 -3.754 8.789 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.196 -3.033 9.226 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.664 -3.174 7.514 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.593 -2.325 7.882 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.510 -1.732 6.600 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.340 -0.576 7.669 1.00 0.00 H new ATOM 53 N MET A 6 -1.533 -2.036 5.695 1.00 0.00 N ATOM 54 CA MET A 6 -2.919 -2.589 5.528 1.00 0.00 C ATOM 55 C MET A 6 -3.945 -1.450 5.490 1.00 0.00 C ATOM 56 O MET A 6 -5.056 -1.580 5.971 1.00 0.00 O ATOM 57 CB MET A 6 -3.145 -3.498 6.742 1.00 0.00 C ATOM 58 CG MET A 6 -2.721 -4.928 6.396 1.00 0.00 C ATOM 59 SD MET A 6 -1.173 -5.324 7.250 1.00 0.00 S ATOM 60 CE MET A 6 -1.848 -5.403 8.927 1.00 0.00 C ATOM 0 H MET A 6 -0.865 -2.344 4.988 1.00 0.00 H new ATOM 0 HA MET A 6 -3.032 -3.140 4.594 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.571 -3.134 7.594 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.195 -3.479 7.033 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.501 -5.631 6.690 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.590 -5.029 5.319 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.269 -6.111 9.519 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.795 -4.416 9.387 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.887 -5.729 8.886 1.00 0.00 H new ATOM 70 N ALA A 7 -3.572 -0.331 4.920 1.00 0.00 N ATOM 71 CA ALA A 7 -4.508 0.832 4.843 1.00 0.00 C ATOM 72 C ALA A 7 -5.329 0.774 3.555 1.00 0.00 C ATOM 73 O ALA A 7 -4.792 0.664 2.472 1.00 0.00 O ATOM 74 CB ALA A 7 -3.608 2.063 4.847 1.00 0.00 C ATOM 0 H ALA A 7 -2.655 -0.173 4.503 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.219 0.841 5.669 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.221 2.962 4.792 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.019 2.080 5.764 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.939 2.027 3.987 1.00 0.00 H new ATOM 80 N GLY A 8 -6.629 0.857 3.668 1.00 0.00 N ATOM 81 CA GLY A 8 -7.501 0.811 2.456 1.00 0.00 C ATOM 82 C GLY A 8 -7.134 1.957 1.511 1.00 0.00 C ATOM 83 O GLY A 8 -7.353 3.116 1.812 1.00 0.00 O ATOM 0 H GLY A 8 -7.127 0.955 4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.382 -0.145 1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.549 0.888 2.747 1.00 0.00 H new ATOM 87 N CYS A 9 -6.582 1.639 0.365 1.00 0.00 N ATOM 88 CA CYS A 9 -6.203 2.706 -0.611 1.00 0.00 C ATOM 89 C CYS A 9 -7.036 2.576 -1.893 1.00 0.00 C ATOM 90 O CYS A 9 -7.549 3.555 -2.399 1.00 0.00 O ATOM 91 CB CYS A 9 -4.703 2.511 -0.895 1.00 0.00 C ATOM 92 SG CYS A 9 -4.330 0.765 -1.201 1.00 0.00 S ATOM 0 H CYS A 9 -6.378 0.686 0.064 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.395 3.703 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.411 3.107 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.118 2.870 -0.048 1.00 0.00 H new ATOM 97 N ASP A 10 -7.177 1.375 -2.409 1.00 0.00 N ATOM 98 CA ASP A 10 -7.983 1.156 -3.658 1.00 0.00 C ATOM 99 C ASP A 10 -7.470 2.055 -4.791 1.00 0.00 C ATOM 100 O ASP A 10 -7.952 3.156 -4.993 1.00 0.00 O ATOM 101 CB ASP A 10 -9.428 1.519 -3.283 1.00 0.00 C ATOM 102 CG ASP A 10 -10.278 0.247 -3.206 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.731 -0.203 -4.246 1.00 0.00 O ATOM 104 OD2 ASP A 10 -10.464 -0.252 -2.108 1.00 0.00 O ATOM 0 H ASP A 10 -6.765 0.529 -2.015 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.909 0.129 -4.016 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.446 2.038 -2.325 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.845 2.202 -4.023 1.00 0.00 H new ATOM 109 N GLY A 11 -6.491 1.596 -5.528 1.00 0.00 N ATOM 110 CA GLY A 11 -5.938 2.416 -6.639 1.00 0.00 C ATOM 111 C GLY A 11 -4.458 2.083 -6.808 1.00 0.00 C ATOM 112 O GLY A 11 -3.655 2.335 -5.929 1.00 0.00 O ATOM 0 H GLY A 11 -6.051 0.684 -5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.478 2.212 -7.563 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.064 3.477 -6.423 1.00 0.00 H new ATOM 116 N LYS A 12 -4.091 1.521 -7.930 1.00 0.00 N ATOM 117 CA LYS A 12 -2.654 1.170 -8.166 1.00 0.00 C ATOM 118 C LYS A 12 -1.786 2.438 -8.160 1.00 0.00 C ATOM 119 O LYS A 12 -0.585 2.373 -7.984 1.00 0.00 O ATOM 120 CB LYS A 12 -2.616 0.502 -9.545 1.00 0.00 C ATOM 121 CG LYS A 12 -3.542 -0.721 -9.563 1.00 0.00 C ATOM 122 CD LYS A 12 -4.231 -0.827 -10.929 1.00 0.00 C ATOM 123 CE LYS A 12 -5.517 0.012 -10.932 1.00 0.00 C ATOM 124 NZ LYS A 12 -5.118 1.352 -11.460 1.00 0.00 N ATOM 0 H LYS A 12 -4.723 1.289 -8.696 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.265 0.513 -7.388 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.925 1.213 -10.311 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.596 0.200 -9.783 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.969 -1.626 -9.363 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.289 -0.635 -8.774 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.558 -0.480 -11.713 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.465 -1.869 -11.148 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.282 -0.445 -11.559 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.935 0.094 -9.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.918 1.776 -11.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.847 1.970 -10.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.311 1.244 -12.107 1.00 0.00 H new ATOM 138 N SER A 13 -2.390 3.592 -8.338 1.00 0.00 N ATOM 139 CA SER A 13 -1.608 4.866 -8.329 1.00 0.00 C ATOM 140 C SER A 13 -1.532 5.442 -6.906 1.00 0.00 C ATOM 141 O SER A 13 -0.692 6.274 -6.615 1.00 0.00 O ATOM 142 CB SER A 13 -2.377 5.817 -9.247 1.00 0.00 C ATOM 143 OG SER A 13 -1.462 6.706 -9.876 1.00 0.00 O ATOM 0 H SER A 13 -3.393 3.703 -8.489 1.00 0.00 H new ATOM 0 HA SER A 13 -0.582 4.714 -8.665 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.926 5.250 -9.999 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.112 6.380 -8.672 1.00 0.00 H new ATOM 0 HG SER A 13 -1.952 7.316 -10.466 1.00 0.00 H new ATOM 149 N THR A 14 -2.399 5.006 -6.016 1.00 0.00 N ATOM 150 CA THR A 14 -2.376 5.528 -4.613 1.00 0.00 C ATOM 151 C THR A 14 -1.008 5.254 -3.974 1.00 0.00 C ATOM 152 O THR A 14 -0.575 4.121 -3.871 1.00 0.00 O ATOM 153 CB THR A 14 -3.488 4.765 -3.872 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.704 4.870 -4.603 1.00 0.00 O ATOM 155 CG2 THR A 14 -3.682 5.365 -2.478 1.00 0.00 C ATOM 0 H THR A 14 -3.121 4.310 -6.204 1.00 0.00 H new ATOM 0 HA THR A 14 -2.538 6.605 -4.572 1.00 0.00 H new ATOM 0 HB THR A 14 -3.206 3.716 -3.780 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.412 4.383 -4.132 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.470 4.823 -1.955 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.752 5.286 -1.915 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.962 6.414 -2.569 1.00 0.00 H new ATOM 163 N PHE A 15 -0.325 6.290 -3.551 1.00 0.00 N ATOM 164 CA PHE A 15 1.021 6.106 -2.923 1.00 0.00 C ATOM 165 C PHE A 15 0.905 6.034 -1.389 1.00 0.00 C ATOM 166 O PHE A 15 1.870 6.251 -0.677 1.00 0.00 O ATOM 167 CB PHE A 15 1.821 7.345 -3.353 1.00 0.00 C ATOM 168 CG PHE A 15 3.232 7.267 -2.811 1.00 0.00 C ATOM 169 CD1 PHE A 15 4.043 6.166 -3.115 1.00 0.00 C ATOM 170 CD2 PHE A 15 3.723 8.295 -1.996 1.00 0.00 C ATOM 171 CE1 PHE A 15 5.345 6.094 -2.606 1.00 0.00 C ATOM 172 CE2 PHE A 15 5.025 8.222 -1.487 1.00 0.00 C ATOM 173 CZ PHE A 15 5.836 7.122 -1.791 1.00 0.00 C ATOM 0 H PHE A 15 -0.642 7.257 -3.614 1.00 0.00 H new ATOM 0 HA PHE A 15 1.499 5.177 -3.235 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.844 7.413 -4.441 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.332 8.248 -2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.664 5.373 -3.742 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.098 9.143 -1.760 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.971 5.246 -2.842 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.404 9.015 -0.859 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.840 7.066 -1.397 1.00 0.00 H new ATOM 183 N CYS A 16 -0.266 5.723 -0.870 1.00 0.00 N ATOM 184 CA CYS A 16 -0.442 5.633 0.616 1.00 0.00 C ATOM 185 C CYS A 16 -0.027 6.960 1.278 1.00 0.00 C ATOM 186 O CYS A 16 -0.151 8.017 0.686 1.00 0.00 O ATOM 187 CB CYS A 16 0.475 4.484 1.061 1.00 0.00 C ATOM 188 SG CYS A 16 0.333 3.094 -0.092 1.00 0.00 S ATOM 0 H CYS A 16 -1.106 5.528 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.478 5.450 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.508 4.828 1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.206 4.162 2.067 1.00 0.00 H new ATOM 193 N CYS A 17 0.467 6.916 2.493 1.00 0.00 N ATOM 194 CA CYS A 17 0.891 8.178 3.174 1.00 0.00 C ATOM 195 C CYS A 17 2.384 8.431 2.932 1.00 0.00 C ATOM 196 O CYS A 17 2.758 9.385 2.277 1.00 0.00 O ATOM 197 CB CYS A 17 0.600 7.952 4.662 1.00 0.00 C ATOM 198 SG CYS A 17 0.014 9.497 5.403 1.00 0.00 S ATOM 0 H CYS A 17 0.594 6.064 3.039 1.00 0.00 H new ATOM 0 HA CYS A 17 0.362 9.053 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.151 7.171 4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.501 7.610 5.172 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.235 9.306 6.664 1.00 0.00 H new ATOM 203 N SER A 18 3.235 7.581 3.451 1.00 0.00 N ATOM 204 CA SER A 18 4.708 7.765 3.250 1.00 0.00 C ATOM 205 C SER A 18 5.456 6.459 3.550 1.00 0.00 C ATOM 206 O SER A 18 5.431 5.961 4.661 1.00 0.00 O ATOM 207 CB SER A 18 5.113 8.856 4.244 1.00 0.00 C ATOM 208 OG SER A 18 6.354 9.421 3.842 1.00 0.00 O ATOM 0 H SER A 18 2.974 6.766 4.006 1.00 0.00 H new ATOM 0 HA SER A 18 4.951 8.039 2.223 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.345 9.629 4.286 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.199 8.437 5.247 1.00 0.00 H new ATOM 0 HG SER A 18 6.615 10.121 4.476 1.00 0.00 H new ATOM 214 N GLY A 19 6.124 5.905 2.567 1.00 0.00 N ATOM 215 CA GLY A 19 6.883 4.634 2.784 1.00 0.00 C ATOM 216 C GLY A 19 5.940 3.428 2.681 1.00 0.00 C ATOM 217 O GLY A 19 6.157 2.414 3.318 1.00 0.00 O ATOM 0 H GLY A 19 6.176 6.280 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.679 4.547 2.044 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.359 4.649 3.764 1.00 0.00 H new ATOM 221 N TYR A 20 4.902 3.526 1.883 1.00 0.00 N ATOM 222 CA TYR A 20 3.951 2.379 1.738 1.00 0.00 C ATOM 223 C TYR A 20 3.581 2.183 0.262 1.00 0.00 C ATOM 224 O TYR A 20 3.866 3.020 -0.576 1.00 0.00 O ATOM 225 CB TYR A 20 2.714 2.771 2.555 1.00 0.00 C ATOM 226 CG TYR A 20 3.060 2.813 4.028 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.405 1.637 4.704 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.036 4.032 4.715 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.727 1.680 6.064 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.359 4.075 6.076 1.00 0.00 C ATOM 231 CZ TYR A 20 3.704 2.899 6.751 1.00 0.00 C ATOM 232 OH TYR A 20 4.025 2.942 8.093 1.00 0.00 O ATOM 0 H TYR A 20 4.673 4.350 1.327 1.00 0.00 H new ATOM 0 HA TYR A 20 4.384 1.441 2.087 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.347 3.745 2.231 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.911 2.054 2.382 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.423 0.696 4.175 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.768 4.940 4.195 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.994 0.772 6.585 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.342 5.016 6.605 1.00 0.00 H new ATOM 0 HH TYR A 20 3.960 3.865 8.415 1.00 0.00 H new ATOM 242 N ASN A 21 2.949 1.083 -0.059 1.00 0.00 N ATOM 243 CA ASN A 21 2.556 0.818 -1.476 1.00 0.00 C ATOM 244 C ASN A 21 1.169 0.166 -1.528 1.00 0.00 C ATOM 245 O ASN A 21 0.936 -0.864 -0.922 1.00 0.00 O ATOM 246 CB ASN A 21 3.622 -0.142 -2.011 1.00 0.00 C ATOM 247 CG ASN A 21 4.206 0.414 -3.311 1.00 0.00 C ATOM 248 OD1 ASN A 21 5.229 1.070 -3.300 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.595 0.179 -4.440 1.00 0.00 N ATOM 0 H ASN A 21 2.687 0.353 0.603 1.00 0.00 H new ATOM 0 HA ASN A 21 2.499 1.732 -2.067 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.412 -0.273 -1.272 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.185 -1.125 -2.188 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.976 0.546 -5.312 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.736 -0.371 -4.450 1.00 0.00 H new ATOM 256 N CYS A 22 0.250 0.761 -2.249 1.00 0.00 N ATOM 257 CA CYS A 22 -1.125 0.181 -2.347 1.00 0.00 C ATOM 258 C CYS A 22 -1.098 -1.098 -3.191 1.00 0.00 C ATOM 259 O CYS A 22 -0.769 -1.073 -4.362 1.00 0.00 O ATOM 260 CB CYS A 22 -1.968 1.263 -3.028 1.00 0.00 C ATOM 261 SG CYS A 22 -3.694 0.722 -3.118 1.00 0.00 S ATOM 0 H CYS A 22 0.393 1.624 -2.774 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.530 -0.091 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.898 2.197 -2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.585 1.460 -4.029 1.00 0.00 H new ATOM 266 N SER A 23 -1.438 -2.216 -2.598 1.00 0.00 N ATOM 267 CA SER A 23 -1.433 -3.506 -3.355 1.00 0.00 C ATOM 268 C SER A 23 -2.634 -3.565 -4.309 1.00 0.00 C ATOM 269 O SER A 23 -3.751 -3.299 -3.910 1.00 0.00 O ATOM 270 CB SER A 23 -1.540 -4.605 -2.293 1.00 0.00 C ATOM 271 OG SER A 23 -0.507 -4.435 -1.329 1.00 0.00 O ATOM 0 H SER A 23 -1.719 -2.291 -1.620 1.00 0.00 H new ATOM 0 HA SER A 23 -0.534 -3.618 -3.962 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.515 -4.563 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.458 -5.586 -2.760 1.00 0.00 H new ATOM 0 HG SER A 23 -0.905 -4.298 -0.444 1.00 0.00 H new ATOM 277 N PRO A 24 -2.360 -3.915 -5.544 1.00 0.00 N ATOM 278 CA PRO A 24 -3.437 -4.013 -6.566 1.00 0.00 C ATOM 279 C PRO A 24 -4.311 -5.258 -6.332 1.00 0.00 C ATOM 280 O PRO A 24 -5.448 -5.311 -6.760 1.00 0.00 O ATOM 281 CB PRO A 24 -2.670 -4.125 -7.883 1.00 0.00 C ATOM 282 CG PRO A 24 -1.335 -4.689 -7.510 1.00 0.00 C ATOM 283 CD PRO A 24 -1.041 -4.244 -6.101 1.00 0.00 C ATOM 0 HA PRO A 24 -4.121 -3.164 -6.542 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.189 -4.774 -8.588 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.567 -3.152 -8.363 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.345 -5.777 -7.576 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.563 -4.336 -8.194 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.552 -5.032 -5.528 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.376 -3.380 -6.087 1.00 0.00 H new ATOM 291 N THR A 25 -3.790 -6.257 -5.657 1.00 0.00 N ATOM 292 CA THR A 25 -4.590 -7.496 -5.397 1.00 0.00 C ATOM 293 C THR A 25 -5.244 -7.438 -4.010 1.00 0.00 C ATOM 294 O THR A 25 -6.345 -7.918 -3.817 1.00 0.00 O ATOM 295 CB THR A 25 -3.579 -8.648 -5.466 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.910 -8.620 -6.723 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.304 -9.987 -5.303 1.00 0.00 C ATOM 0 H THR A 25 -2.844 -6.267 -5.275 1.00 0.00 H new ATOM 0 HA THR A 25 -5.398 -7.616 -6.119 1.00 0.00 H new ATOM 0 HB THR A 25 -2.851 -8.534 -4.663 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.263 -9.355 -6.766 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.581 -10.801 -5.353 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.811 -10.011 -4.339 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.037 -10.103 -6.101 1.00 0.00 H new ATOM 305 N TRP A 26 -4.573 -6.862 -3.044 1.00 0.00 N ATOM 306 CA TRP A 26 -5.153 -6.782 -1.663 1.00 0.00 C ATOM 307 C TRP A 26 -5.925 -5.469 -1.469 1.00 0.00 C ATOM 308 O TRP A 26 -6.746 -5.358 -0.577 1.00 0.00 O ATOM 309 CB TRP A 26 -3.956 -6.845 -0.714 1.00 0.00 C ATOM 310 CG TRP A 26 -3.134 -8.068 -0.994 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.613 -9.238 -1.482 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.703 -8.258 -0.811 1.00 0.00 C ATOM 313 NE1 TRP A 26 -2.565 -10.127 -1.616 1.00 0.00 N ATOM 314 CE2 TRP A 26 -1.368 -9.572 -1.213 1.00 0.00 C ATOM 315 CE3 TRP A 26 -0.673 -7.425 -0.340 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -0.056 -10.043 -1.151 1.00 0.00 C ATOM 317 CZ3 TRP A 26 0.648 -7.895 -0.276 1.00 0.00 C ATOM 318 CH2 TRP A 26 0.956 -9.202 -0.681 1.00 0.00 C ATOM 0 H TRP A 26 -3.649 -6.443 -3.149 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.861 -7.590 -1.479 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.343 -5.952 -0.831 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.303 -6.860 0.319 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.645 -9.442 -1.726 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.664 -11.078 -1.970 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.900 -6.417 -0.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.176 -11.050 -1.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.432 -7.247 0.087 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.974 -9.558 -0.630 1.00 0.00 H new ATOM 329 N LYS A 27 -5.667 -4.483 -2.302 1.00 0.00 N ATOM 330 CA LYS A 27 -6.378 -3.164 -2.205 1.00 0.00 C ATOM 331 C LYS A 27 -5.950 -2.350 -0.969 1.00 0.00 C ATOM 332 O LYS A 27 -6.521 -1.311 -0.696 1.00 0.00 O ATOM 333 CB LYS A 27 -7.871 -3.503 -2.136 1.00 0.00 C ATOM 334 CG LYS A 27 -8.651 -2.558 -3.049 1.00 0.00 C ATOM 335 CD LYS A 27 -8.470 -2.987 -4.507 1.00 0.00 C ATOM 336 CE LYS A 27 -7.621 -1.946 -5.247 1.00 0.00 C ATOM 337 NZ LYS A 27 -6.912 -2.707 -6.315 1.00 0.00 N ATOM 0 H LYS A 27 -4.983 -4.539 -3.056 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.134 -2.538 -3.063 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.034 -4.537 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.228 -3.412 -1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.708 -2.571 -2.784 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.301 -1.535 -2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.988 -3.963 -4.552 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.442 -3.089 -4.990 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.245 -1.159 -5.672 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.914 -1.463 -4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.224 -2.085 -6.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.415 -3.517 -5.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.602 -3.050 -7.013 1.00 0.00 H new ATOM 351 N TRP A 28 -4.950 -2.783 -0.230 1.00 0.00 N ATOM 352 CA TRP A 28 -4.517 -1.980 0.959 1.00 0.00 C ATOM 353 C TRP A 28 -3.060 -1.520 0.801 1.00 0.00 C ATOM 354 O TRP A 28 -2.324 -2.019 -0.029 1.00 0.00 O ATOM 355 CB TRP A 28 -4.712 -2.877 2.200 1.00 0.00 C ATOM 356 CG TRP A 28 -3.846 -4.101 2.157 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.503 -4.115 1.984 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.247 -5.492 2.325 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.060 -5.424 2.018 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.096 -6.309 2.227 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.488 -6.118 2.543 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.172 -7.696 2.344 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.567 -7.515 2.661 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.411 -8.303 2.561 1.00 0.00 C ATOM 0 H TRP A 28 -4.425 -3.642 -0.396 1.00 0.00 H new ATOM 0 HA TRP A 28 -5.110 -1.071 1.062 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.484 -2.305 3.099 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.758 -3.176 2.269 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.879 -3.245 1.842 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.085 -5.701 1.903 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.385 -5.521 2.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.278 -8.298 2.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.524 -7.986 2.830 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.479 -9.377 2.652 1.00 0.00 H new ATOM 375 N CYS A 29 -2.656 -0.551 1.581 1.00 0.00 N ATOM 376 CA CYS A 29 -1.264 -0.016 1.484 1.00 0.00 C ATOM 377 C CYS A 29 -0.353 -0.671 2.527 1.00 0.00 C ATOM 378 O CYS A 29 -0.623 -0.621 3.708 1.00 0.00 O ATOM 379 CB CYS A 29 -1.410 1.481 1.772 1.00 0.00 C ATOM 380 SG CYS A 29 -1.532 2.388 0.213 1.00 0.00 S ATOM 0 H CYS A 29 -3.237 -0.102 2.289 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.814 -0.216 0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.297 1.660 2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.554 1.837 2.346 1.00 0.00 H new ATOM 385 N VAL A 30 0.731 -1.269 2.095 1.00 0.00 N ATOM 386 CA VAL A 30 1.677 -1.919 3.063 1.00 0.00 C ATOM 387 C VAL A 30 3.070 -1.298 2.936 1.00 0.00 C ATOM 388 O VAL A 30 3.334 -0.536 2.029 1.00 0.00 O ATOM 389 CB VAL A 30 1.728 -3.412 2.693 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.514 -4.127 3.284 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.736 -3.589 1.168 1.00 0.00 C ATOM 0 H VAL A 30 1.004 -1.336 1.114 1.00 0.00 H new ATOM 0 HA VAL A 30 1.344 -1.779 4.092 1.00 0.00 H new ATOM 0 HB VAL A 30 2.643 -3.842 3.100 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.551 -5.184 3.021 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.522 -4.022 4.369 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.399 -3.686 2.884 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.772 -4.651 0.925 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.831 -3.151 0.746 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.610 -3.091 0.748 1.00 0.00 H new ATOM 401 N TYR A 31 3.964 -1.619 3.843 1.00 0.00 N ATOM 402 CA TYR A 31 5.348 -1.046 3.778 1.00 0.00 C ATOM 403 C TYR A 31 5.967 -1.281 2.390 1.00 0.00 C ATOM 404 O TYR A 31 5.707 -2.281 1.745 1.00 0.00 O ATOM 405 CB TYR A 31 6.150 -1.774 4.872 1.00 0.00 C ATOM 406 CG TYR A 31 6.248 -3.257 4.567 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.248 -3.731 3.707 1.00 0.00 C ATOM 408 CD2 TYR A 31 5.344 -4.155 5.149 1.00 0.00 C ATOM 409 CE1 TYR A 31 7.341 -5.100 3.429 1.00 0.00 C ATOM 410 CE2 TYR A 31 5.438 -5.523 4.871 1.00 0.00 C ATOM 411 CZ TYR A 31 6.436 -5.996 4.010 1.00 0.00 C ATOM 412 OH TYR A 31 6.529 -7.345 3.736 1.00 0.00 O ATOM 0 H TYR A 31 3.795 -2.252 4.625 1.00 0.00 H new ATOM 0 HA TYR A 31 5.348 0.032 3.937 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.150 -1.345 4.943 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.671 -1.627 5.840 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.947 -3.040 3.259 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.574 -3.791 5.813 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.111 -5.465 2.766 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.741 -6.214 5.321 1.00 0.00 H new ATOM 0 HH TYR A 31 5.826 -7.826 4.221 1.00 0.00 H new ATOM 422 N ALA A 32 6.777 -0.362 1.926 1.00 0.00 N ATOM 423 CA ALA A 32 7.408 -0.524 0.582 1.00 0.00 C ATOM 424 C ALA A 32 8.873 -0.953 0.732 1.00 0.00 C ATOM 425 O ALA A 32 9.748 -0.138 0.963 1.00 0.00 O ATOM 426 CB ALA A 32 7.311 0.856 -0.078 1.00 0.00 C ATOM 0 H ALA A 32 7.028 0.494 2.421 1.00 0.00 H new ATOM 0 HA ALA A 32 6.914 -1.291 -0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.756 0.816 -1.072 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.264 1.147 -0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.844 1.588 0.529 1.00 0.00 H new