USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 143:sc= 0.9 USER MOD Set 1.2: A 23 THR OG1 : rot 28:sc= 1.09 USER MOD Single : A 1 CYS N :NH3+ 152:sc= 1.03 (180deg=0.38) USER MOD Single : A 4 THR OG1 : rot 43:sc= 0.094 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0711 USER MOD Single : A 11 ASN : amide:sc= -0.0388 X(o=-0.039,f=-0.039) USER MOD Single : A 12 THR OG1 : rot 71:sc= 1.17 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.518 1.843 4.786 1.00 0.00 N ATOM 2 CA CYS A 1 1.660 2.848 4.167 1.00 0.00 C ATOM 3 C CYS A 1 0.298 2.883 4.856 1.00 0.00 C ATOM 4 O CYS A 1 -0.265 3.951 5.091 1.00 0.00 O ATOM 5 CB CYS A 1 1.496 2.538 2.678 1.00 0.00 C ATOM 6 SG CYS A 1 2.981 1.790 1.930 1.00 0.00 S ATOM 0 H3 CYS A 1 3.199 1.488 4.085 1.00 0.00 H new ATOM 0 HA CYS A 1 2.124 3.828 4.277 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.651 1.862 2.545 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.254 3.459 2.147 1.00 0.00 H new ATOM 11 N GLY A 2 -0.219 1.702 5.185 1.00 0.00 N ATOM 12 CA GLY A 2 -1.504 1.598 5.857 1.00 0.00 C ATOM 13 C GLY A 2 -2.684 1.784 4.921 1.00 0.00 C ATOM 14 O GLY A 2 -3.720 1.143 5.086 1.00 0.00 O ATOM 0 H GLY A 2 0.234 0.808 4.996 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.579 0.622 6.336 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.555 2.346 6.648 1.00 0.00 H new ATOM 18 N GLU A 3 -2.525 2.675 3.953 1.00 0.00 N ATOM 19 CA GLU A 3 -3.575 2.973 2.989 1.00 0.00 C ATOM 20 C GLU A 3 -4.013 1.731 2.215 1.00 0.00 C ATOM 21 O GLU A 3 -3.189 0.918 1.777 1.00 0.00 O ATOM 22 CB GLU A 3 -3.107 4.054 2.012 1.00 0.00 C ATOM 23 CG GLU A 3 -1.838 3.688 1.259 1.00 0.00 C ATOM 24 CD GLU A 3 -1.535 4.653 0.136 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.388 4.810 -0.757 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.442 5.249 0.138 1.00 0.00 O ATOM 0 H GLU A 3 -1.668 3.210 3.814 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.436 3.335 3.551 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.902 4.250 1.293 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.939 4.980 2.562 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.999 3.669 1.954 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.938 2.682 0.852 1.00 0.00 H new ATOM 33 N THR A 4 -5.316 1.600 2.046 1.00 0.00 N ATOM 34 CA THR A 4 -5.889 0.488 1.321 1.00 0.00 C ATOM 35 C THR A 4 -6.038 0.854 -0.155 1.00 0.00 C ATOM 36 O THR A 4 -6.754 1.793 -0.503 1.00 0.00 O ATOM 37 CB THR A 4 -7.253 0.101 1.925 1.00 0.00 C ATOM 38 OG1 THR A 4 -8.024 1.282 2.186 1.00 0.00 O ATOM 39 CG2 THR A 4 -7.072 -0.681 3.218 1.00 0.00 C ATOM 0 H THR A 4 -6.003 2.261 2.408 1.00 0.00 H new ATOM 0 HA THR A 4 -5.224 -0.372 1.403 1.00 0.00 H new ATOM 0 HB THR A 4 -7.777 -0.529 1.206 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.937 1.902 1.432 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.049 -0.943 3.625 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.507 -1.591 3.017 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.530 -0.070 3.940 1.00 0.00 H new ATOM 47 N CYS A 5 -5.346 0.132 -1.022 1.00 0.00 N ATOM 48 CA CYS A 5 -5.395 0.422 -2.448 1.00 0.00 C ATOM 49 C CYS A 5 -6.531 -0.329 -3.140 1.00 0.00 C ATOM 50 O CYS A 5 -6.308 -1.086 -4.083 1.00 0.00 O ATOM 51 CB CYS A 5 -4.050 0.100 -3.109 1.00 0.00 C ATOM 52 SG CYS A 5 -3.532 -1.643 -2.987 1.00 0.00 S ATOM 0 H CYS A 5 -4.748 -0.654 -0.767 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.593 1.488 -2.561 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.105 0.375 -4.162 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.280 0.725 -2.656 1.00 0.00 H new ATOM 57 N PHE A 6 -7.755 -0.101 -2.674 1.00 0.00 N ATOM 58 CA PHE A 6 -8.931 -0.746 -3.255 1.00 0.00 C ATOM 59 C PHE A 6 -9.047 -0.432 -4.745 1.00 0.00 C ATOM 60 O PHE A 6 -9.427 -1.290 -5.540 1.00 0.00 O ATOM 61 CB PHE A 6 -10.210 -0.306 -2.534 1.00 0.00 C ATOM 62 CG PHE A 6 -10.502 -1.078 -1.277 1.00 0.00 C ATOM 63 CD1 PHE A 6 -9.539 -1.234 -0.294 1.00 0.00 C ATOM 64 CD2 PHE A 6 -11.749 -1.652 -1.084 1.00 0.00 C ATOM 65 CE1 PHE A 6 -9.815 -1.946 0.858 1.00 0.00 C ATOM 66 CE2 PHE A 6 -12.029 -2.364 0.067 1.00 0.00 C ATOM 67 CZ PHE A 6 -11.062 -2.512 1.038 1.00 0.00 C ATOM 0 H PHE A 6 -7.960 0.525 -1.896 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.809 -1.822 -3.131 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.129 0.753 -2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -11.053 -0.411 -3.216 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.562 -0.795 -0.429 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.511 -1.542 -1.842 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.056 -2.060 1.617 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.005 -2.804 0.206 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.279 -3.069 1.937 1.00 0.00 H new ATOM 77 N GLY A 7 -8.714 0.800 -5.115 1.00 0.00 N ATOM 78 CA GLY A 7 -8.786 1.199 -6.510 1.00 0.00 C ATOM 79 C GLY A 7 -7.492 0.945 -7.264 1.00 0.00 C ATOM 80 O GLY A 7 -7.278 1.506 -8.335 1.00 0.00 O ATOM 0 H GLY A 7 -8.396 1.529 -4.476 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.597 0.657 -6.997 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.032 2.259 -6.567 1.00 0.00 H new ATOM 84 N GLY A 8 -6.636 0.091 -6.708 1.00 0.00 N ATOM 85 CA GLY A 8 -5.372 -0.231 -7.351 1.00 0.00 C ATOM 86 C GLY A 8 -4.462 0.974 -7.502 1.00 0.00 C ATOM 87 O GLY A 8 -3.794 1.134 -8.521 1.00 0.00 O ATOM 0 H GLY A 8 -6.796 -0.385 -5.820 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.859 -0.997 -6.769 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.569 -0.657 -8.335 1.00 0.00 H new ATOM 91 N THR A 9 -4.433 1.825 -6.487 1.00 0.00 N ATOM 92 CA THR A 9 -3.600 3.020 -6.510 1.00 0.00 C ATOM 93 C THR A 9 -3.156 3.365 -5.093 1.00 0.00 C ATOM 94 O THR A 9 -3.851 3.043 -4.130 1.00 0.00 O ATOM 95 CB THR A 9 -4.352 4.227 -7.112 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.124 3.816 -8.247 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.380 5.319 -7.540 1.00 0.00 C ATOM 0 H THR A 9 -4.979 1.710 -5.633 1.00 0.00 H new ATOM 0 HA THR A 9 -2.734 2.808 -7.137 1.00 0.00 H new ATOM 0 HB THR A 9 -5.013 4.623 -6.341 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.597 4.590 -8.618 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.936 6.157 -7.960 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.811 5.659 -6.675 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.697 4.924 -8.292 1.00 0.00 H new ATOM 105 N CYS A 10 -2.007 4.012 -4.974 1.00 0.00 N ATOM 106 CA CYS A 10 -1.476 4.399 -3.675 1.00 0.00 C ATOM 107 C CYS A 10 -1.086 5.871 -3.683 1.00 0.00 C ATOM 108 O CYS A 10 -0.610 6.391 -4.695 1.00 0.00 O ATOM 109 CB CYS A 10 -0.268 3.533 -3.306 1.00 0.00 C ATOM 110 SG CYS A 10 -0.595 1.737 -3.372 1.00 0.00 S ATOM 0 H CYS A 10 -1.422 4.281 -5.765 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.252 4.245 -2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.554 3.767 -3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.061 3.796 -2.301 1.00 0.00 H new ATOM 115 N ASN A 11 -1.310 6.534 -2.561 1.00 0.00 N ATOM 116 CA ASN A 11 -1.008 7.952 -2.412 1.00 0.00 C ATOM 117 C ASN A 11 0.425 8.159 -1.921 1.00 0.00 C ATOM 118 O ASN A 11 0.981 9.252 -2.024 1.00 0.00 O ATOM 119 CB ASN A 11 -1.994 8.590 -1.427 1.00 0.00 C ATOM 120 CG ASN A 11 -1.787 10.085 -1.259 1.00 0.00 C ATOM 121 OD1 ASN A 11 -1.986 10.861 -2.191 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.385 10.496 -0.066 1.00 0.00 N ATOM 0 H ASN A 11 -1.707 6.106 -1.725 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.106 8.429 -3.387 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.012 8.407 -1.772 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.894 8.104 -0.456 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.229 11.489 0.105 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.231 9.819 0.681 1.00 0.00 H new ATOM 129 N THR A 12 1.012 7.110 -1.368 1.00 0.00 N ATOM 130 CA THR A 12 2.361 7.195 -0.839 1.00 0.00 C ATOM 131 C THR A 12 3.385 6.598 -1.805 1.00 0.00 C ATOM 132 O THR A 12 3.271 5.443 -2.222 1.00 0.00 O ATOM 133 CB THR A 12 2.452 6.455 0.509 1.00 0.00 C ATOM 134 OG1 THR A 12 1.325 6.792 1.325 1.00 0.00 O ATOM 135 CG2 THR A 12 3.737 6.805 1.243 1.00 0.00 C ATOM 0 H THR A 12 0.576 6.193 -1.274 1.00 0.00 H new ATOM 0 HA THR A 12 2.589 8.252 -0.701 1.00 0.00 H new ATOM 0 HB THR A 12 2.453 5.384 0.308 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.517 6.382 0.952 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.773 6.268 2.191 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.594 6.521 0.632 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.767 7.878 1.433 1.00 0.00 H new ATOM 143 N PRO A 13 4.410 7.390 -2.169 1.00 0.00 N ATOM 144 CA PRO A 13 5.470 6.950 -3.079 1.00 0.00 C ATOM 145 C PRO A 13 6.288 5.811 -2.480 1.00 0.00 C ATOM 146 O PRO A 13 6.605 5.818 -1.289 1.00 0.00 O ATOM 147 CB PRO A 13 6.337 8.199 -3.266 1.00 0.00 C ATOM 148 CG PRO A 13 6.044 9.054 -2.080 1.00 0.00 C ATOM 149 CD PRO A 13 4.614 8.777 -1.714 1.00 0.00 C ATOM 0 HA PRO A 13 5.072 6.562 -4.017 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.395 7.941 -3.315 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.091 8.715 -4.194 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.712 8.815 -1.252 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.190 10.109 -2.314 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.447 8.877 -0.642 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.931 9.467 -2.209 1.00 0.00 H new ATOM 157 N GLY A 14 6.615 4.824 -3.303 1.00 0.00 N ATOM 158 CA GLY A 14 7.374 3.687 -2.829 1.00 0.00 C ATOM 159 C GLY A 14 6.468 2.550 -2.408 1.00 0.00 C ATOM 160 O GLY A 14 6.906 1.410 -2.259 1.00 0.00 O ATOM 0 H GLY A 14 6.367 4.792 -4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.047 3.345 -3.615 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.995 3.989 -1.986 1.00 0.00 H new ATOM 164 N CYS A 15 5.196 2.863 -2.229 1.00 0.00 N ATOM 165 CA CYS A 15 4.215 1.873 -1.834 1.00 0.00 C ATOM 166 C CYS A 15 3.640 1.182 -3.066 1.00 0.00 C ATOM 167 O CYS A 15 3.274 1.832 -4.046 1.00 0.00 O ATOM 168 CB CYS A 15 3.101 2.531 -1.014 1.00 0.00 C ATOM 169 SG CYS A 15 3.640 3.180 0.603 1.00 0.00 S ATOM 0 H CYS A 15 4.819 3.803 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 15 4.702 1.121 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.672 3.347 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.306 1.803 -0.853 1.00 0.00 H new ATOM 174 N SER A 16 3.571 -0.138 -3.007 1.00 0.00 N ATOM 175 CA SER A 16 3.048 -0.940 -4.095 1.00 0.00 C ATOM 176 C SER A 16 1.719 -1.547 -3.675 1.00 0.00 C ATOM 177 O SER A 16 1.573 -2.007 -2.543 1.00 0.00 O ATOM 178 CB SER A 16 4.047 -2.038 -4.457 1.00 0.00 C ATOM 179 OG SER A 16 5.341 -1.494 -4.654 1.00 0.00 O ATOM 0 H SER A 16 3.877 -0.682 -2.201 1.00 0.00 H new ATOM 0 HA SER A 16 2.892 -0.313 -4.973 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.078 -2.784 -3.663 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.720 -2.549 -5.363 1.00 0.00 H new ATOM 0 HG SER A 16 5.967 -2.213 -4.883 1.00 0.00 H new ATOM 185 N CYS A 17 0.743 -1.519 -4.565 1.00 0.00 N ATOM 186 CA CYS A 17 -0.570 -2.047 -4.245 1.00 0.00 C ATOM 187 C CYS A 17 -0.545 -3.558 -4.059 1.00 0.00 C ATOM 188 O CYS A 17 -0.105 -4.304 -4.931 1.00 0.00 O ATOM 189 CB CYS A 17 -1.587 -1.678 -5.323 1.00 0.00 C ATOM 190 SG CYS A 17 -3.290 -2.196 -4.928 1.00 0.00 S ATOM 0 H CYS A 17 0.834 -1.139 -5.507 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.870 -1.593 -3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.570 -0.598 -5.472 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.287 -2.135 -6.266 1.00 0.00 H new ATOM 195 N THR A 18 -1.052 -3.985 -2.920 1.00 0.00 N ATOM 196 CA THR A 18 -1.148 -5.387 -2.572 1.00 0.00 C ATOM 197 C THR A 18 -2.560 -5.619 -2.059 1.00 0.00 C ATOM 198 O THR A 18 -2.769 -5.857 -0.869 1.00 0.00 O ATOM 199 CB THR A 18 -0.119 -5.772 -1.489 1.00 0.00 C ATOM 200 OG1 THR A 18 1.146 -5.166 -1.789 1.00 0.00 O ATOM 201 CG2 THR A 18 0.052 -7.283 -1.410 1.00 0.00 C ATOM 0 H THR A 18 -1.414 -3.359 -2.201 1.00 0.00 H new ATOM 0 HA THR A 18 -0.935 -6.005 -3.444 1.00 0.00 H new ATOM 0 HB THR A 18 -0.485 -5.413 -0.527 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.581 -4.887 -0.956 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.783 -7.527 -0.639 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.904 -7.745 -1.163 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.400 -7.661 -2.372 1.00 0.00 H new ATOM 209 N TRP A 19 -3.517 -5.454 -2.980 1.00 0.00 N ATOM 210 CA TRP A 19 -4.952 -5.555 -2.704 1.00 0.00 C ATOM 211 C TRP A 19 -5.269 -6.481 -1.529 1.00 0.00 C ATOM 212 O TRP A 19 -4.829 -7.631 -1.492 1.00 0.00 O ATOM 213 CB TRP A 19 -5.697 -6.034 -3.952 1.00 0.00 C ATOM 214 CG TRP A 19 -7.004 -5.331 -4.162 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.236 -4.261 -4.977 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.252 -5.628 -3.524 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.555 -3.885 -4.896 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.198 -4.706 -4.008 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.660 -6.586 -2.594 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.527 -4.717 -3.591 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -9.976 -6.593 -2.177 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.897 -5.665 -2.676 1.00 0.00 C ATOM 0 H TRP A 19 -3.310 -5.243 -3.956 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.288 -4.556 -2.427 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.064 -5.881 -4.826 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.877 -7.106 -3.872 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.492 -3.780 -5.595 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.986 -3.119 -5.413 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -7.958 -7.310 -2.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.240 -4.003 -3.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.300 -7.327 -1.454 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.920 -5.698 -2.332 1.00 0.00 H new ATOM 233 N PRO A 20 -6.030 -5.975 -0.543 1.00 0.00 N ATOM 234 CA PRO A 20 -6.573 -4.619 -0.550 1.00 0.00 C ATOM 235 C PRO A 20 -5.754 -3.605 0.253 1.00 0.00 C ATOM 236 O PRO A 20 -6.319 -2.660 0.801 1.00 0.00 O ATOM 237 CB PRO A 20 -7.918 -4.844 0.133 1.00 0.00 C ATOM 238 CG PRO A 20 -7.661 -5.926 1.139 1.00 0.00 C ATOM 239 CD PRO A 20 -6.447 -6.699 0.663 1.00 0.00 C ATOM 0 HA PRO A 20 -6.599 -4.194 -1.554 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.275 -3.933 0.614 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.681 -5.145 -0.585 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.483 -5.500 2.126 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.526 -6.583 1.227 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.659 -6.712 1.416 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.694 -7.738 0.442 1.00 0.00 H new ATOM 247 N ILE A 21 -4.440 -3.784 0.341 1.00 0.00 N ATOM 248 CA ILE A 21 -3.608 -2.865 1.108 1.00 0.00 C ATOM 249 C ILE A 21 -2.303 -2.556 0.382 1.00 0.00 C ATOM 250 O ILE A 21 -1.711 -3.414 -0.256 1.00 0.00 O ATOM 251 CB ILE A 21 -3.287 -3.433 2.513 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.496 -4.743 2.402 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.572 -3.655 3.306 1.00 0.00 C ATOM 254 CD1 ILE A 21 -2.043 -5.299 3.735 1.00 0.00 C ATOM 0 H ILE A 21 -3.933 -4.549 -0.104 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.179 -1.943 1.219 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.673 -2.705 3.042 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.113 -5.488 1.899 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.622 -4.576 1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.328 -4.054 4.290 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.098 -2.707 3.419 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.209 -4.362 2.775 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.491 -6.225 3.574 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.398 -4.574 4.232 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.913 -5.499 4.360 1.00 0.00 H new ATOM 266 N CYS A 22 -1.856 -1.324 0.481 1.00 0.00 N ATOM 267 CA CYS A 22 -0.615 -0.919 -0.159 1.00 0.00 C ATOM 268 C CYS A 22 0.558 -1.178 0.771 1.00 0.00 C ATOM 269 O CYS A 22 0.446 -1.042 1.993 1.00 0.00 O ATOM 270 CB CYS A 22 -0.663 0.544 -0.571 1.00 0.00 C ATOM 271 SG CYS A 22 0.535 0.980 -1.866 1.00 0.00 S ATOM 0 H CYS A 22 -2.330 -0.583 0.997 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.484 -1.513 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.667 0.780 -0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.479 1.165 0.306 1.00 0.00 H new ATOM 276 N THR A 23 1.670 -1.571 0.187 1.00 0.00 N ATOM 277 CA THR A 23 2.872 -1.888 0.946 1.00 0.00 C ATOM 278 C THR A 23 4.121 -1.306 0.293 1.00 0.00 C ATOM 279 O THR A 23 4.395 -1.560 -0.875 1.00 0.00 O ATOM 280 CB THR A 23 3.062 -3.418 1.065 1.00 0.00 C ATOM 281 OG1 THR A 23 3.079 -4.014 -0.238 1.00 0.00 O ATOM 282 CG2 THR A 23 1.963 -4.054 1.904 1.00 0.00 C ATOM 0 H THR A 23 1.771 -1.681 -0.822 1.00 0.00 H new ATOM 0 HA THR A 23 2.740 -1.446 1.934 1.00 0.00 H new ATOM 0 HB THR A 23 4.015 -3.596 1.563 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.411 -3.363 -0.891 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.129 -5.130 1.966 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.977 -3.626 2.906 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.995 -3.862 1.441 1.00 0.00 H new ATOM 290 N ARG A 24 4.902 -0.558 1.054 1.00 0.00 N ATOM 291 CA ARG A 24 6.129 0.000 0.534 1.00 0.00 C ATOM 292 C ARG A 24 7.258 -0.969 0.814 1.00 0.00 C ATOM 293 O ARG A 24 7.431 -1.403 1.952 1.00 0.00 O ATOM 294 CB ARG A 24 6.429 1.367 1.146 1.00 0.00 C ATOM 295 CG ARG A 24 6.626 1.366 2.652 1.00 0.00 C ATOM 296 CD ARG A 24 7.519 2.520 3.072 1.00 0.00 C ATOM 297 NE ARG A 24 8.845 2.411 2.464 1.00 0.00 N ATOM 298 CZ ARG A 24 9.757 3.375 2.455 1.00 0.00 C ATOM 299 NH1 ARG A 24 9.499 4.557 3.010 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.927 3.147 1.878 1.00 0.00 N ATOM 0 H ARG A 24 4.706 -0.327 2.028 1.00 0.00 H new ATOM 0 HA ARG A 24 6.023 0.149 -0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.327 1.769 0.677 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.611 2.045 0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.660 1.445 3.151 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.070 0.422 2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.059 3.464 2.780 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.614 2.533 4.158 1.00 0.00 H new ATOM 0 HE ARG A 24 9.087 1.528 2.013 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.594 4.728 3.447 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.207 5.291 2.998 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.116 2.241 1.449 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.639 3.877 1.862 1.00 0.00 H new ATOM 314 N ASP A 25 7.998 -1.328 -0.226 1.00 0.00 N ATOM 315 CA ASP A 25 9.106 -2.276 -0.103 1.00 0.00 C ATOM 316 C ASP A 25 8.594 -3.607 0.454 1.00 0.00 C ATOM 317 O ASP A 25 9.331 -4.356 1.094 1.00 0.00 O ATOM 318 CB ASP A 25 10.208 -1.717 0.811 1.00 0.00 C ATOM 319 CG ASP A 25 10.665 -0.329 0.405 1.00 0.00 C ATOM 320 OD1 ASP A 25 11.209 -0.176 -0.705 1.00 0.00 O ATOM 321 OD2 ASP A 25 10.467 0.619 1.200 1.00 0.00 O ATOM 0 H ASP A 25 7.852 -0.976 -1.172 1.00 0.00 H new ATOM 0 HA ASP A 25 9.530 -2.437 -1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.841 -1.687 1.837 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.062 -2.394 0.797 1.00 0.00 H new ATOM 326 N GLY A 26 7.313 -3.886 0.209 1.00 0.00 N ATOM 327 CA GLY A 26 6.701 -5.108 0.692 1.00 0.00 C ATOM 328 C GLY A 26 6.298 -5.014 2.153 1.00 0.00 C ATOM 329 O GLY A 26 5.934 -6.014 2.770 1.00 0.00 O ATOM 0 H GLY A 26 6.687 -3.279 -0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.822 -5.334 0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.398 -5.936 0.562 1.00 0.00 H new ATOM 333 N LEU A 27 6.360 -3.810 2.709 1.00 0.00 N ATOM 334 CA LEU A 27 6.000 -3.592 4.100 1.00 0.00 C ATOM 335 C LEU A 27 4.741 -2.736 4.205 1.00 0.00 C ATOM 336 O LEU A 27 4.653 -1.661 3.601 1.00 0.00 O ATOM 337 CB LEU A 27 7.154 -2.920 4.850 1.00 0.00 C ATOM 338 CG LEU A 27 8.465 -3.708 4.875 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.557 -2.901 5.557 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.273 -5.044 5.578 1.00 0.00 C ATOM 0 H LEU A 27 6.657 -2.969 2.214 1.00 0.00 H new ATOM 0 HA LEU A 27 5.799 -4.562 4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.343 -1.947 4.396 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.840 -2.737 5.878 1.00 0.00 H new ATOM 0 HG LEU A 27 8.769 -3.902 3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.483 -3.476 5.566 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.714 -1.969 5.014 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.259 -2.678 6.581 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.216 -5.590 5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.945 -4.872 6.603 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.520 -5.628 5.049 1.00 0.00 H new ATOM 352 N PRO A 28 3.745 -3.201 4.973 1.00 0.00 N ATOM 353 CA PRO A 28 2.473 -2.495 5.170 1.00 0.00 C ATOM 354 C PRO A 28 2.614 -1.278 6.082 1.00 0.00 C ATOM 355 O PRO A 28 1.891 -1.136 7.065 1.00 0.00 O ATOM 356 CB PRO A 28 1.559 -3.549 5.817 1.00 0.00 C ATOM 357 CG PRO A 28 2.316 -4.838 5.765 1.00 0.00 C ATOM 358 CD PRO A 28 3.768 -4.466 5.714 1.00 0.00 C ATOM 0 HA PRO A 28 2.085 -2.102 4.230 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.319 -3.279 6.845 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.614 -3.629 5.279 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.101 -5.452 6.640 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.032 -5.422 4.889 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.191 -4.345 6.711 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.364 -5.224 5.205 1.00 0.00 H new ATOM 366 N VAL A 29 3.552 -0.407 5.748 1.00 0.00 N ATOM 367 CA VAL A 29 3.801 0.795 6.529 1.00 0.00 C ATOM 368 C VAL A 29 2.909 1.930 6.046 1.00 0.00 C ATOM 369 O VAL A 29 2.585 2.850 6.792 1.00 0.00 O ATOM 370 CB VAL A 29 5.285 1.224 6.443 1.00 0.00 C ATOM 371 CG1 VAL A 29 5.569 2.406 7.359 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.202 0.058 6.778 1.00 0.00 C ATOM 0 H VAL A 29 4.158 -0.511 4.934 1.00 0.00 H new ATOM 0 HA VAL A 29 3.570 0.570 7.570 1.00 0.00 H new ATOM 0 HB VAL A 29 5.483 1.536 5.418 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.619 2.685 7.278 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.945 3.251 7.067 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.346 2.130 8.390 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.241 0.381 6.712 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.994 -0.289 7.790 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.029 -0.755 6.073 1.00 0.00 H new