USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 228 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 96 THR OG1 : rot 180:sc= -0.502 USER MOD Single : A 98 ASN : amide:sc=0.000567 X(o=0.00057,f=0) USER MOD Single : A 99 SER OG : rot -63:sc= 0.0187 USER MOD Single : A 101 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 41:sc= 0.929 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.260 0.007 -0.010 1.00 53.11 N ATOM 2 CA CYS A 93 2.063 0.014 -1.227 1.00 1.23 C ATOM 3 C CYS A 93 1.251 -0.488 -2.417 1.00 44.24 C ATOM 4 O CYS A 93 1.140 0.192 -3.438 1.00 2.12 O ATOM 5 CB CYS A 93 3.311 -0.853 -1.044 1.00 55.41 C ATOM 6 SG CYS A 93 4.725 -0.346 -2.074 1.00 3.44 S ATOM 0 HA CYS A 93 2.368 1.041 -1.426 1.00 1.23 H new ATOM 0 HB2 CYS A 93 3.610 -0.825 0.004 1.00 55.41 H new ATOM 0 HB3 CYS A 93 3.059 -1.888 -1.276 1.00 55.41 H new ATOM 11 N VAL A 94 0.686 -1.683 -2.279 1.00 55.34 N ATOM 12 CA VAL A 94 -0.117 -2.276 -3.342 1.00 51.22 C ATOM 13 C VAL A 94 -1.576 -2.409 -2.920 1.00 50.42 C ATOM 14 O VAL A 94 -1.915 -2.219 -1.752 1.00 64.24 O ATOM 15 CB VAL A 94 0.418 -3.663 -3.742 1.00 65.43 C ATOM 16 CG1 VAL A 94 -0.347 -4.761 -3.019 1.00 13.54 C ATOM 17 CG2 VAL A 94 0.338 -3.851 -5.250 1.00 12.13 C ATOM 0 H VAL A 94 0.769 -2.260 -1.442 1.00 55.34 H new ATOM 0 HA VAL A 94 -0.049 -1.607 -4.200 1.00 51.22 H new ATOM 0 HB VAL A 94 1.465 -3.727 -3.445 1.00 65.43 H new ATOM 0 HG11 VAL A 94 0.046 -5.734 -3.315 1.00 13.54 H new ATOM 0 HG12 VAL A 94 -0.233 -4.636 -1.942 1.00 13.54 H new ATOM 0 HG13 VAL A 94 -1.403 -4.701 -3.281 1.00 13.54 H new ATOM 0 HG21 VAL A 94 0.720 -4.837 -5.515 1.00 12.13 H new ATOM 0 HG22 VAL A 94 -0.700 -3.766 -5.573 1.00 12.13 H new ATOM 0 HG23 VAL A 94 0.936 -3.085 -5.744 1.00 12.13 H new ATOM 27 N ALA A 95 -2.436 -2.736 -3.879 1.00 12.10 N ATOM 28 CA ALA A 95 -3.859 -2.897 -3.606 1.00 50.25 C ATOM 29 C ALA A 95 -4.112 -4.094 -2.696 1.00 3.42 C ATOM 30 O ALA A 95 -4.300 -3.940 -1.488 1.00 60.14 O ATOM 31 CB ALA A 95 -4.632 -3.049 -4.908 1.00 62.32 C ATOM 0 H ALA A 95 -2.172 -2.895 -4.851 1.00 12.10 H new ATOM 0 HA ALA A 95 -4.208 -2.002 -3.091 1.00 50.25 H new ATOM 0 HB1 ALA A 95 -5.693 -3.168 -4.689 1.00 62.32 H new ATOM 0 HB2 ALA A 95 -4.486 -2.161 -5.524 1.00 62.32 H new ATOM 0 HB3 ALA A 95 -4.271 -3.926 -5.445 1.00 62.32 H new ATOM 37 N THR A 96 -4.115 -5.287 -3.282 1.00 33.04 N ATOM 38 CA THR A 96 -4.347 -6.510 -2.523 1.00 42.14 C ATOM 39 C THR A 96 -4.308 -7.735 -3.430 1.00 44.31 C ATOM 40 O THR A 96 -5.059 -7.824 -4.401 1.00 72.11 O ATOM 41 CB THR A 96 -5.702 -6.470 -1.792 1.00 50.43 C ATOM 42 OG1 THR A 96 -6.512 -5.413 -2.320 1.00 2.14 O ATOM 43 CG2 THR A 96 -5.505 -6.267 -0.298 1.00 3.33 C ATOM 0 H THR A 96 -3.959 -5.433 -4.280 1.00 33.04 H new ATOM 0 HA THR A 96 -3.547 -6.581 -1.786 1.00 42.14 H new ATOM 0 HB THR A 96 -6.203 -7.425 -1.949 1.00 50.43 H new ATOM 0 HG1 THR A 96 -7.372 -5.395 -1.851 1.00 2.14 H new ATOM 0 HG21 THR A 96 -6.476 -6.242 0.197 1.00 3.33 H new ATOM 0 HG22 THR A 96 -4.913 -7.088 0.106 1.00 3.33 H new ATOM 0 HG23 THR A 96 -4.985 -5.325 -0.124 1.00 3.33 H new ATOM 51 N ARG A 97 -3.428 -8.677 -3.107 1.00 4.42 N ATOM 52 CA ARG A 97 -3.291 -9.897 -3.893 1.00 44.42 C ATOM 53 C ARG A 97 -3.182 -9.575 -5.381 1.00 24.11 C ATOM 54 O ARG A 97 -3.734 -10.284 -6.221 1.00 52.41 O ATOM 55 CB ARG A 97 -4.482 -10.824 -3.647 1.00 12.11 C ATOM 56 CG ARG A 97 -4.233 -12.261 -4.073 1.00 75.44 C ATOM 57 CD ARG A 97 -5.437 -12.844 -4.797 1.00 35.23 C ATOM 58 NE ARG A 97 -5.787 -12.073 -5.986 1.00 53.25 N ATOM 59 CZ ARG A 97 -6.755 -12.418 -6.828 1.00 34.21 C ATOM 60 NH1 ARG A 97 -7.466 -13.516 -6.611 1.00 35.01 N ATOM 61 NH2 ARG A 97 -7.014 -11.665 -7.889 1.00 12.51 N ATOM 0 H ARG A 97 -2.799 -8.619 -2.306 1.00 4.42 H new ATOM 0 HA ARG A 97 -2.377 -10.401 -3.579 1.00 44.42 H new ATOM 0 HB2 ARG A 97 -4.732 -10.807 -2.586 1.00 12.11 H new ATOM 0 HB3 ARG A 97 -5.348 -10.439 -4.185 1.00 12.11 H new ATOM 0 HG2 ARG A 97 -3.360 -12.302 -4.724 1.00 75.44 H new ATOM 0 HG3 ARG A 97 -4.006 -12.867 -3.196 1.00 75.44 H new ATOM 0 HD2 ARG A 97 -5.224 -13.874 -5.083 1.00 35.23 H new ATOM 0 HD3 ARG A 97 -6.290 -12.871 -4.119 1.00 35.23 H new ATOM 0 HE ARG A 97 -5.259 -11.222 -6.181 1.00 53.25 H new ATOM 0 HH11 ARG A 97 -7.270 -14.098 -5.796 1.00 35.01 H new ATOM 0 HH12 ARG A 97 -8.209 -13.779 -7.259 1.00 35.01 H new ATOM 0 HH21 ARG A 97 -6.470 -10.819 -8.059 1.00 12.51 H new ATOM 0 HH22 ARG A 97 -7.758 -11.932 -8.534 1.00 12.51 H new ATOM 75 N ASN A 98 -2.465 -8.501 -5.698 1.00 73.40 N ATOM 76 CA ASN A 98 -2.285 -8.085 -7.084 1.00 63.21 C ATOM 77 C ASN A 98 -0.811 -8.126 -7.477 1.00 30.33 C ATOM 78 O ASN A 98 -0.401 -8.939 -8.305 1.00 32.50 O ATOM 79 CB ASN A 98 -2.840 -6.675 -7.291 1.00 51.34 C ATOM 80 CG ASN A 98 -4.132 -6.673 -8.086 1.00 2.11 C ATOM 81 OD1 ASN A 98 -4.119 -6.773 -9.313 1.00 0.41 O ATOM 82 ND2 ASN A 98 -5.256 -6.559 -7.388 1.00 4.04 N ATOM 0 H ASN A 98 -2.000 -7.904 -5.014 1.00 73.40 H new ATOM 0 HA ASN A 98 -2.832 -8.781 -7.720 1.00 63.21 H new ATOM 0 HB2 ASN A 98 -3.013 -6.209 -6.321 1.00 51.34 H new ATOM 0 HB3 ASN A 98 -2.097 -6.067 -7.808 1.00 51.34 H new ATOM 0 HD21 ASN A 98 -6.156 -6.552 -7.868 1.00 4.04 H new ATOM 0 HD22 ASN A 98 -5.219 -6.479 -6.372 1.00 4.04 H new ATOM 89 N SER A 99 -0.019 -7.244 -6.876 1.00 12.03 N ATOM 90 CA SER A 99 1.409 -7.177 -7.164 1.00 55.15 C ATOM 91 C SER A 99 2.135 -6.332 -6.122 1.00 34.32 C ATOM 92 O SER A 99 2.547 -5.205 -6.396 1.00 51.15 O ATOM 93 CB SER A 99 1.641 -6.596 -8.560 1.00 43.53 C ATOM 94 OG SER A 99 2.868 -7.051 -9.104 1.00 50.24 O ATOM 0 H SER A 99 -0.342 -6.566 -6.186 1.00 12.03 H new ATOM 0 HA SER A 99 1.810 -8.190 -7.128 1.00 55.15 H new ATOM 0 HB2 SER A 99 0.820 -6.882 -9.217 1.00 43.53 H new ATOM 0 HB3 SER A 99 1.644 -5.507 -8.508 1.00 43.53 H new ATOM 0 HG SER A 99 3.610 -6.732 -8.549 1.00 50.24 H new ATOM 100 N CYS A 100 2.288 -6.886 -4.924 1.00 14.25 N ATOM 101 CA CYS A 100 2.963 -6.186 -3.838 1.00 11.43 C ATOM 102 C CYS A 100 4.063 -5.276 -4.378 1.00 71.30 C ATOM 103 O CYS A 100 4.154 -4.106 -4.008 1.00 4.35 O ATOM 104 CB CYS A 100 3.556 -7.189 -2.847 1.00 23.01 C ATOM 105 SG CYS A 100 2.553 -7.435 -1.347 1.00 14.13 S ATOM 0 H CYS A 100 1.953 -7.818 -4.681 1.00 14.25 H new ATOM 0 HA CYS A 100 2.226 -5.570 -3.323 1.00 11.43 H new ATOM 0 HB2 CYS A 100 3.681 -8.149 -3.349 1.00 23.01 H new ATOM 0 HB3 CYS A 100 4.550 -6.850 -2.555 1.00 23.01 H new ATOM 110 N LYS A 101 4.896 -5.823 -5.257 1.00 24.15 N ATOM 111 CA LYS A 101 5.990 -5.063 -5.850 1.00 52.13 C ATOM 112 C LYS A 101 6.111 -5.358 -7.342 1.00 34.11 C ATOM 113 O LYS A 101 5.800 -6.454 -7.809 1.00 52.25 O ATOM 114 CB LYS A 101 7.308 -5.392 -5.146 1.00 42.31 C ATOM 115 CG LYS A 101 7.893 -6.735 -5.546 1.00 72.21 C ATOM 116 CD LYS A 101 9.075 -6.571 -6.487 1.00 74.21 C ATOM 117 CE LYS A 101 10.239 -5.871 -5.803 1.00 72.20 C ATOM 118 NZ LYS A 101 11.477 -6.698 -5.831 1.00 40.01 N ATOM 0 H LYS A 101 4.834 -6.790 -5.575 1.00 24.15 H new ATOM 0 HA LYS A 101 5.773 -4.002 -5.723 1.00 52.13 H new ATOM 0 HB2 LYS A 101 8.033 -4.609 -5.367 1.00 42.31 H new ATOM 0 HB3 LYS A 101 7.147 -5.382 -4.068 1.00 42.31 H new ATOM 0 HG2 LYS A 101 8.209 -7.275 -4.654 1.00 72.21 H new ATOM 0 HG3 LYS A 101 7.124 -7.339 -6.028 1.00 72.21 H new ATOM 0 HD2 LYS A 101 9.396 -7.550 -6.843 1.00 74.21 H new ATOM 0 HD3 LYS A 101 8.768 -5.998 -7.362 1.00 74.21 H new ATOM 0 HE2 LYS A 101 10.428 -4.917 -6.294 1.00 72.20 H new ATOM 0 HE3 LYS A 101 9.973 -5.650 -4.769 1.00 72.20 H new ATOM 0 HZ1 LYS A 101 12.247 -6.186 -5.355 1.00 40.01 H new ATOM 0 HZ2 LYS A 101 11.304 -7.598 -5.340 1.00 40.01 H new ATOM 0 HZ3 LYS A 101 11.745 -6.888 -6.818 1.00 40.01 H new ATOM 132 N PRO A 102 6.574 -4.359 -8.108 1.00 60.50 N ATOM 133 CA PRO A 102 6.748 -4.489 -9.558 1.00 24.43 C ATOM 134 C PRO A 102 7.892 -5.430 -9.922 1.00 74.40 C ATOM 135 O PRO A 102 8.915 -5.002 -10.455 1.00 32.01 O ATOM 136 CB PRO A 102 7.068 -3.061 -10.006 1.00 21.11 C ATOM 137 CG PRO A 102 7.655 -2.409 -8.802 1.00 53.40 C ATOM 138 CD PRO A 102 6.964 -3.027 -7.618 1.00 10.30 C ATOM 0 HA PRO A 102 5.866 -4.914 -10.038 1.00 24.43 H new ATOM 0 HB2 PRO A 102 7.769 -3.056 -10.841 1.00 21.11 H new ATOM 0 HB3 PRO A 102 6.171 -2.540 -10.340 1.00 21.11 H new ATOM 0 HG2 PRO A 102 8.732 -2.573 -8.755 1.00 53.40 H new ATOM 0 HG3 PRO A 102 7.498 -1.331 -8.826 1.00 53.40 H new ATOM 0 HD2 PRO A 102 7.627 -3.094 -6.756 1.00 10.30 H new ATOM 0 HD3 PRO A 102 6.097 -2.443 -7.309 1.00 10.30 H new ATOM 146 N ALA A 103 7.710 -6.715 -9.631 1.00 44.54 N ATOM 147 CA ALA A 103 8.726 -7.716 -9.931 1.00 31.30 C ATOM 148 C ALA A 103 8.449 -9.018 -9.187 1.00 72.43 C ATOM 149 O ALA A 103 8.861 -10.093 -9.623 1.00 5.22 O ATOM 150 CB ALA A 103 10.108 -7.188 -9.578 1.00 25.44 C ATOM 0 H ALA A 103 6.869 -7.086 -9.188 1.00 44.54 H new ATOM 0 HA ALA A 103 8.691 -7.924 -11.000 1.00 31.30 H new ATOM 0 HB1 ALA A 103 10.857 -7.946 -9.807 1.00 25.44 H new ATOM 0 HB2 ALA A 103 10.313 -6.288 -10.158 1.00 25.44 H new ATOM 0 HB3 ALA A 103 10.146 -6.950 -8.515 1.00 25.44 H new ATOM 156 N ALA A 104 7.748 -8.915 -8.063 1.00 0.41 N ATOM 157 CA ALA A 104 7.415 -10.084 -7.260 1.00 30.54 C ATOM 158 C ALA A 104 6.397 -9.737 -6.179 1.00 54.32 C ATOM 159 O ALA A 104 5.539 -8.877 -6.376 1.00 14.45 O ATOM 160 CB ALA A 104 8.672 -10.670 -6.634 1.00 20.32 C ATOM 0 H ALA A 104 7.400 -8.033 -7.688 1.00 0.41 H new ATOM 0 HA ALA A 104 6.968 -10.829 -7.918 1.00 30.54 H new ATOM 0 HB1 ALA A 104 8.408 -11.543 -6.037 1.00 20.32 H new ATOM 0 HB2 ALA A 104 9.367 -10.965 -7.421 1.00 20.32 H new ATOM 0 HB3 ALA A 104 9.143 -9.923 -5.996 1.00 20.32 H new ATOM 166 N ALA A 105 6.497 -10.411 -5.039 1.00 21.34 N ATOM 167 CA ALA A 105 5.585 -10.172 -3.927 1.00 23.32 C ATOM 168 C ALA A 105 6.334 -9.651 -2.705 1.00 43.00 C ATOM 169 O ALA A 105 6.818 -10.429 -1.883 1.00 41.23 O ATOM 170 CB ALA A 105 4.829 -11.447 -3.581 1.00 4.42 C ATOM 0 H ALA A 105 7.201 -11.127 -4.861 1.00 21.34 H new ATOM 0 HA ALA A 105 4.869 -9.410 -4.234 1.00 23.32 H new ATOM 0 HB1 ALA A 105 4.152 -11.254 -2.749 1.00 4.42 H new ATOM 0 HB2 ALA A 105 4.255 -11.776 -4.447 1.00 4.42 H new ATOM 0 HB3 ALA A 105 5.538 -12.225 -3.299 1.00 4.42 H new ATOM 176 N ALA A 106 6.427 -8.330 -2.592 1.00 55.05 N ATOM 177 CA ALA A 106 7.116 -7.705 -1.470 1.00 74.22 C ATOM 178 C ALA A 106 6.539 -6.326 -1.171 1.00 15.22 C ATOM 179 O ALA A 106 7.105 -5.306 -1.565 1.00 54.32 O ATOM 180 CB ALA A 106 8.607 -7.605 -1.756 1.00 34.01 C ATOM 0 H ALA A 106 6.033 -7.672 -3.264 1.00 55.05 H new ATOM 0 HA ALA A 106 6.967 -8.331 -0.590 1.00 74.22 H new ATOM 0 HB1 ALA A 106 9.109 -7.136 -0.910 1.00 34.01 H new ATOM 0 HB2 ALA A 106 9.015 -8.603 -1.913 1.00 34.01 H new ATOM 0 HB3 ALA A 106 8.766 -7.003 -2.651 1.00 34.01 H new ATOM 186 N CYS A 107 5.409 -6.301 -0.472 1.00 34.10 N ATOM 187 CA CYS A 107 4.754 -5.047 -0.120 1.00 75.14 C ATOM 188 C CYS A 107 5.719 -4.114 0.605 1.00 52.34 C ATOM 189 O CYS A 107 6.799 -4.527 1.029 1.00 54.31 O ATOM 190 CB CYS A 107 3.530 -5.315 0.758 1.00 71.51 C ATOM 191 SG CYS A 107 2.239 -6.314 -0.051 1.00 32.42 S ATOM 0 H CYS A 107 4.928 -7.136 -0.138 1.00 34.10 H new ATOM 0 HA CYS A 107 4.432 -4.563 -1.042 1.00 75.14 H new ATOM 0 HB2 CYS A 107 3.852 -5.824 1.666 1.00 71.51 H new ATOM 0 HB3 CYS A 107 3.099 -4.361 1.063 1.00 71.51 H new ATOM 196 N CYS A 108 5.322 -2.853 0.743 1.00 22.13 N ATOM 197 CA CYS A 108 6.150 -1.860 1.416 1.00 5.03 C ATOM 198 C CYS A 108 5.383 -1.191 2.553 1.00 75.12 C ATOM 199 O CYS A 108 5.978 -0.648 3.483 1.00 24.34 O ATOM 200 CB CYS A 108 6.629 -0.804 0.418 1.00 11.54 C ATOM 201 SG CYS A 108 6.426 -1.283 -1.327 1.00 75.51 S ATOM 0 H CYS A 108 4.432 -2.495 0.397 1.00 22.13 H new ATOM 0 HA CYS A 108 7.016 -2.371 1.838 1.00 5.03 H new ATOM 0 HB2 CYS A 108 6.082 0.122 0.595 1.00 11.54 H new ATOM 0 HB3 CYS A 108 7.682 -0.594 0.606 1.00 11.54 H new ATOM 206 N ASP A 109 4.057 -1.235 2.470 1.00 45.22 N ATOM 207 CA ASP A 109 3.207 -0.635 3.491 1.00 2.34 C ATOM 208 C ASP A 109 3.636 -1.080 4.886 1.00 43.11 C ATOM 209 O ASP A 109 3.777 -2.270 5.168 1.00 1.04 O ATOM 210 CB ASP A 109 1.744 -1.008 3.251 1.00 34.30 C ATOM 211 CG ASP A 109 0.810 0.175 3.415 1.00 33.54 C ATOM 212 OD1 ASP A 109 0.753 1.017 2.496 1.00 51.30 O ATOM 213 OD2 ASP A 109 0.136 0.258 4.464 1.00 21.10 O ATOM 0 H ASP A 109 3.548 -1.680 1.706 1.00 45.22 H new ATOM 0 HA ASP A 109 3.313 0.448 3.426 1.00 2.34 H new ATOM 0 HB2 ASP A 109 1.636 -1.415 2.246 1.00 34.30 H new ATOM 0 HB3 ASP A 109 1.454 -1.795 3.947 1.00 34.30 H new ATOM 218 N PRO A 110 3.851 -0.103 5.779 1.00 12.15 N ATOM 219 CA PRO A 110 4.268 -0.370 7.159 1.00 13.33 C ATOM 220 C PRO A 110 3.160 -1.016 7.985 1.00 43.31 C ATOM 221 O PRO A 110 3.390 -2.000 8.687 1.00 62.03 O ATOM 222 CB PRO A 110 4.599 1.022 7.705 1.00 63.51 C ATOM 223 CG PRO A 110 3.784 1.956 6.880 1.00 51.21 C ATOM 224 CD PRO A 110 3.702 1.337 5.512 1.00 43.52 C ATOM 0 HA PRO A 110 5.102 -1.071 7.204 1.00 13.33 H new ATOM 0 HB2 PRO A 110 4.345 1.103 8.762 1.00 63.51 H new ATOM 0 HB3 PRO A 110 5.663 1.240 7.615 1.00 63.51 H new ATOM 0 HG2 PRO A 110 2.790 2.089 7.308 1.00 51.21 H new ATOM 0 HG3 PRO A 110 4.247 2.942 6.835 1.00 51.21 H new ATOM 0 HD2 PRO A 110 2.752 1.559 5.027 1.00 43.52 H new ATOM 0 HD3 PRO A 110 4.489 1.707 4.856 1.00 43.52 H new ATOM 232 N ALA A 111 1.958 -0.455 7.896 1.00 65.44 N ATOM 233 CA ALA A 111 0.815 -0.979 8.633 1.00 40.15 C ATOM 234 C ALA A 111 0.377 -2.331 8.079 1.00 5.22 C ATOM 235 O ALA A 111 -0.149 -3.170 8.809 1.00 11.13 O ATOM 236 CB ALA A 111 -0.340 0.011 8.587 1.00 22.24 C ATOM 0 H ALA A 111 1.751 0.362 7.321 1.00 65.44 H new ATOM 0 HA ALA A 111 1.117 -1.122 9.671 1.00 40.15 H new ATOM 0 HB1 ALA A 111 -1.187 -0.393 9.141 1.00 22.24 H new ATOM 0 HB2 ALA A 111 -0.029 0.954 9.036 1.00 22.24 H new ATOM 0 HB3 ALA A 111 -0.632 0.181 7.551 1.00 22.24 H new ATOM 242 N ALA A 112 0.598 -2.535 6.785 1.00 44.33 N ATOM 243 CA ALA A 112 0.228 -3.785 6.134 1.00 30.42 C ATOM 244 C ALA A 112 1.409 -4.748 6.082 1.00 24.12 C ATOM 245 O ALA A 112 2.531 -4.390 6.442 1.00 13.31 O ATOM 246 CB ALA A 112 -0.298 -3.516 4.732 1.00 5.40 C ATOM 0 H ALA A 112 1.032 -1.850 6.166 1.00 44.33 H new ATOM 0 HA ALA A 112 -0.562 -4.251 6.723 1.00 30.42 H new ATOM 0 HB1 ALA A 112 -0.570 -4.459 4.258 1.00 5.40 H new ATOM 0 HB2 ALA A 112 -1.176 -2.872 4.790 1.00 5.40 H new ATOM 0 HB3 ALA A 112 0.475 -3.023 4.142 1.00 5.40 H new ATOM 252 N SER A 113 1.150 -5.972 5.633 1.00 44.01 N ATOM 253 CA SER A 113 2.192 -6.988 5.538 1.00 0.03 C ATOM 254 C SER A 113 1.718 -8.177 4.708 1.00 52.44 C ATOM 255 O SER A 113 0.776 -8.876 5.084 1.00 44.34 O ATOM 256 CB SER A 113 2.603 -7.459 6.935 1.00 50.22 C ATOM 257 OG SER A 113 3.690 -6.697 7.430 1.00 1.25 O ATOM 0 H SER A 113 0.228 -6.284 5.329 1.00 44.01 H new ATOM 0 HA SER A 113 3.055 -6.543 5.043 1.00 0.03 H new ATOM 0 HB2 SER A 113 1.755 -7.374 7.615 1.00 50.22 H new ATOM 0 HB3 SER A 113 2.879 -8.513 6.900 1.00 50.22 H new ATOM 0 HG SER A 113 3.561 -5.754 7.198 1.00 1.25 H new ATOM 263 N CYS A 114 2.377 -8.399 3.575 1.00 33.55 N ATOM 264 CA CYS A 114 2.024 -9.502 2.689 1.00 23.24 C ATOM 265 C CYS A 114 2.137 -10.840 3.415 1.00 61.14 C ATOM 266 O CYS A 114 2.354 -10.885 4.626 1.00 75.42 O ATOM 267 CB CYS A 114 2.928 -9.501 1.455 1.00 41.01 C ATOM 268 SG CYS A 114 2.699 -8.057 0.367 1.00 25.45 S ATOM 0 H CYS A 114 3.158 -7.830 3.249 1.00 33.55 H new ATOM 0 HA CYS A 114 0.990 -9.366 2.374 1.00 23.24 H new ATOM 0 HB2 CYS A 114 3.968 -9.537 1.780 1.00 41.01 H new ATOM 0 HB3 CYS A 114 2.742 -10.409 0.881 1.00 41.01 H new ATOM 273 N TYR A 115 1.989 -11.927 2.665 1.00 2.13 N ATOM 274 CA TYR A 115 2.072 -13.266 3.236 1.00 2.03 C ATOM 275 C TYR A 115 2.971 -14.164 2.392 1.00 44.44 C ATOM 276 O TYR A 115 2.672 -14.447 1.231 1.00 4.22 O ATOM 277 CB TYR A 115 0.677 -13.883 3.348 1.00 50.02 C ATOM 278 CG TYR A 115 0.683 -15.305 3.862 1.00 41.12 C ATOM 279 CD1 TYR A 115 0.928 -16.373 3.007 1.00 14.40 C ATOM 280 CD2 TYR A 115 0.445 -15.581 5.203 1.00 41.42 C ATOM 281 CE1 TYR A 115 0.933 -17.673 3.472 1.00 22.23 C ATOM 282 CE2 TYR A 115 0.450 -16.878 5.677 1.00 23.11 C ATOM 283 CZ TYR A 115 0.694 -17.921 4.808 1.00 44.10 C ATOM 284 OH TYR A 115 0.701 -19.215 5.276 1.00 74.14 O ATOM 0 H TYR A 115 1.811 -11.907 1.661 1.00 2.13 H new ATOM 0 HA TYR A 115 2.506 -13.182 4.232 1.00 2.03 H new ATOM 0 HB2 TYR A 115 0.069 -13.268 4.012 1.00 50.02 H new ATOM 0 HB3 TYR A 115 0.200 -13.862 2.368 1.00 50.02 H new ATOM 0 HD1 TYR A 115 1.118 -16.183 1.961 1.00 14.40 H new ATOM 0 HD2 TYR A 115 0.253 -14.767 5.886 1.00 41.42 H new ATOM 0 HE1 TYR A 115 1.123 -18.491 2.793 1.00 22.23 H new ATOM 0 HE2 TYR A 115 0.264 -17.075 6.723 1.00 23.11 H new ATOM 0 HH TYR A 115 0.517 -19.216 6.239 1.00 74.14 H new ATOM 294 N CYS A 116 4.075 -14.609 2.983 1.00 51.10 N ATOM 295 CA CYS A 116 5.019 -15.475 2.288 1.00 45.23 C ATOM 296 C CYS A 116 4.442 -16.876 2.107 1.00 52.54 C ATOM 297 O CYS A 116 4.117 -17.555 3.081 1.00 43.14 O ATOM 298 CB CYS A 116 6.338 -15.551 3.060 1.00 12.24 C ATOM 299 SG CYS A 116 7.074 -13.927 3.437 1.00 73.51 S ATOM 0 H CYS A 116 4.338 -14.384 3.942 1.00 51.10 H new ATOM 0 HA CYS A 116 5.206 -15.048 1.303 1.00 45.23 H new ATOM 0 HB2 CYS A 116 6.170 -16.087 3.994 1.00 12.24 H new ATOM 0 HB3 CYS A 116 7.052 -16.136 2.481 1.00 12.24 H new ATOM 304 N ARG A 117 4.317 -17.301 0.854 1.00 53.54 N ATOM 305 CA ARG A 117 3.778 -18.619 0.544 1.00 34.34 C ATOM 306 C ARG A 117 4.889 -19.576 0.122 1.00 40.42 C ATOM 307 O ARG A 117 4.806 -20.782 0.354 1.00 41.12 O ATOM 308 CB ARG A 117 2.729 -18.518 -0.564 1.00 54.24 C ATOM 309 CG ARG A 117 2.669 -17.149 -1.223 1.00 64.44 C ATOM 310 CD ARG A 117 3.773 -16.980 -2.256 1.00 73.32 C ATOM 311 NE ARG A 117 3.348 -17.409 -3.586 1.00 52.11 N ATOM 312 CZ ARG A 117 2.440 -16.764 -4.311 1.00 30.53 C ATOM 313 NH1 ARG A 117 1.865 -15.668 -3.837 1.00 10.15 N ATOM 314 NH2 ARG A 117 2.106 -17.217 -5.513 1.00 11.43 N ATOM 0 H ARG A 117 4.582 -16.751 0.037 1.00 53.54 H new ATOM 0 HA ARG A 117 3.307 -19.011 1.445 1.00 34.34 H new ATOM 0 HB2 ARG A 117 2.943 -19.269 -1.325 1.00 54.24 H new ATOM 0 HB3 ARG A 117 1.750 -18.755 -0.148 1.00 54.24 H new ATOM 0 HG2 ARG A 117 1.698 -17.016 -1.701 1.00 64.44 H new ATOM 0 HG3 ARG A 117 2.759 -16.373 -0.462 1.00 64.44 H new ATOM 0 HD2 ARG A 117 4.078 -15.934 -2.293 1.00 73.32 H new ATOM 0 HD3 ARG A 117 4.646 -17.556 -1.951 1.00 73.32 H new ATOM 0 HE ARG A 117 3.771 -18.249 -3.980 1.00 52.11 H new ATOM 0 HH11 ARG A 117 2.119 -15.317 -2.913 1.00 10.15 H new ATOM 0 HH12 ARG A 117 1.168 -15.175 -4.396 1.00 10.15 H new ATOM 0 HH21 ARG A 117 2.546 -18.060 -5.881 1.00 11.43 H new ATOM 0 HH22 ARG A 117 1.409 -16.722 -6.069 1.00 11.43 H new ATOM 328 N PHE A 118 5.928 -19.029 -0.500 1.00 43.32 N ATOM 329 CA PHE A 118 7.056 -19.833 -0.957 1.00 12.12 C ATOM 330 C PHE A 118 6.789 -20.405 -2.346 1.00 52.52 C ATOM 331 O PHE A 118 7.703 -20.542 -3.159 1.00 51.15 O ATOM 332 CB PHE A 118 7.332 -20.969 0.030 1.00 31.20 C ATOM 333 CG PHE A 118 8.782 -21.353 0.111 1.00 33.43 C ATOM 334 CD1 PHE A 118 9.742 -20.416 0.456 1.00 42.13 C ATOM 335 CD2 PHE A 118 9.184 -22.652 -0.156 1.00 31.01 C ATOM 336 CE1 PHE A 118 11.077 -20.767 0.530 1.00 11.24 C ATOM 337 CE2 PHE A 118 10.517 -23.009 -0.082 1.00 43.14 C ATOM 338 CZ PHE A 118 11.465 -22.065 0.262 1.00 32.13 C ATOM 0 H PHE A 118 6.013 -18.032 -0.699 1.00 43.32 H new ATOM 0 HA PHE A 118 7.932 -19.187 -1.012 1.00 12.12 H new ATOM 0 HB2 PHE A 118 6.987 -20.671 1.020 1.00 31.20 H new ATOM 0 HB3 PHE A 118 6.749 -21.843 -0.261 1.00 31.20 H new ATOM 0 HD1 PHE A 118 9.444 -19.400 0.670 1.00 42.13 H new ATOM 0 HD2 PHE A 118 8.447 -23.394 -0.425 1.00 31.01 H new ATOM 0 HE1 PHE A 118 11.816 -20.026 0.797 1.00 11.24 H new ATOM 0 HE2 PHE A 118 10.817 -24.025 -0.293 1.00 43.14 H new ATOM 0 HZ PHE A 118 12.507 -22.341 0.321 1.00 32.13 H new ATOM 348 N PHE A 119 5.530 -20.737 -2.611 1.00 14.42 N ATOM 349 CA PHE A 119 5.141 -21.295 -3.901 1.00 21.03 C ATOM 350 C PHE A 119 5.795 -20.527 -5.045 1.00 42.52 C ATOM 351 O PHE A 119 6.206 -21.114 -6.046 1.00 41.43 O ATOM 352 CB PHE A 119 3.619 -21.265 -4.056 1.00 22.44 C ATOM 353 CG PHE A 119 3.074 -22.425 -4.839 1.00 73.01 C ATOM 354 CD1 PHE A 119 2.819 -23.638 -4.220 1.00 30.04 C ATOM 355 CD2 PHE A 119 2.815 -22.302 -6.195 1.00 2.03 C ATOM 356 CE1 PHE A 119 2.318 -24.707 -4.938 1.00 51.25 C ATOM 357 CE2 PHE A 119 2.314 -23.367 -6.919 1.00 34.33 C ATOM 358 CZ PHE A 119 2.064 -24.571 -6.289 1.00 54.13 C ATOM 0 H PHE A 119 4.761 -20.629 -1.949 1.00 14.42 H new ATOM 0 HA PHE A 119 5.483 -22.329 -3.939 1.00 21.03 H new ATOM 0 HB2 PHE A 119 3.161 -21.257 -3.067 1.00 22.44 H new ATOM 0 HB3 PHE A 119 3.330 -20.337 -4.548 1.00 22.44 H new ATOM 0 HD1 PHE A 119 3.014 -23.749 -3.164 1.00 30.04 H new ATOM 0 HD2 PHE A 119 3.007 -21.362 -6.692 1.00 2.03 H new ATOM 0 HE1 PHE A 119 2.125 -25.648 -4.444 1.00 51.25 H new ATOM 0 HE2 PHE A 119 2.118 -23.258 -7.976 1.00 34.33 H new ATOM 0 HZ PHE A 119 1.671 -25.405 -6.852 1.00 54.13 H new ATOM 368 N ARG A 120 5.887 -19.210 -4.889 1.00 42.14 N ATOM 369 CA ARG A 120 6.489 -18.360 -5.910 1.00 22.13 C ATOM 370 C ARG A 120 7.769 -17.711 -5.391 1.00 13.53 C ATOM 371 O ARG A 120 8.484 -17.042 -6.137 1.00 11.34 O ATOM 372 CB ARG A 120 5.500 -17.281 -6.353 1.00 41.51 C ATOM 373 CG ARG A 120 5.529 -16.034 -5.484 1.00 1.10 C ATOM 374 CD ARG A 120 6.376 -14.938 -6.111 1.00 3.54 C ATOM 375 NE ARG A 120 5.645 -13.679 -6.226 1.00 55.10 N ATOM 376 CZ ARG A 120 4.630 -13.493 -7.064 1.00 5.54 C ATOM 377 NH1 ARG A 120 4.230 -14.478 -7.855 1.00 31.34 N ATOM 378 NH2 ARG A 120 4.014 -12.318 -7.111 1.00 25.24 N ATOM 0 H ARG A 120 5.553 -18.709 -4.066 1.00 42.14 H new ATOM 0 HA ARG A 120 6.741 -18.985 -6.766 1.00 22.13 H new ATOM 0 HB2 ARG A 120 5.719 -17.001 -7.383 1.00 41.51 H new ATOM 0 HB3 ARG A 120 4.493 -17.697 -6.343 1.00 41.51 H new ATOM 0 HG2 ARG A 120 4.513 -15.669 -5.335 1.00 1.10 H new ATOM 0 HG3 ARG A 120 5.926 -16.284 -4.500 1.00 1.10 H new ATOM 0 HD2 ARG A 120 7.272 -14.783 -5.509 1.00 3.54 H new ATOM 0 HD3 ARG A 120 6.707 -15.257 -7.099 1.00 3.54 H new ATOM 0 HE ARG A 120 5.929 -12.900 -5.631 1.00 55.10 H new ATOM 0 HH11 ARG A 120 4.701 -15.382 -7.822 1.00 31.34 H new ATOM 0 HH12 ARG A 120 3.451 -14.332 -8.497 1.00 31.34 H new ATOM 0 HH21 ARG A 120 4.319 -11.557 -6.504 1.00 25.24 H new ATOM 0 HH22 ARG A 120 3.235 -12.176 -7.754 1.00 25.24 H new ATOM 392 N SER A 121 8.050 -17.912 -4.107 1.00 61.14 N ATOM 393 CA SER A 121 9.241 -17.343 -3.487 1.00 53.33 C ATOM 394 C SER A 121 9.047 -15.857 -3.202 1.00 15.35 C ATOM 395 O SER A 121 9.836 -15.021 -3.640 1.00 51.33 O ATOM 396 CB SER A 121 10.459 -17.545 -4.391 1.00 35.01 C ATOM 397 OG SER A 121 11.652 -17.618 -3.630 1.00 13.10 O ATOM 0 H SER A 121 7.469 -18.464 -3.476 1.00 61.14 H new ATOM 0 HA SER A 121 9.410 -17.858 -2.541 1.00 53.33 H new ATOM 0 HB2 SER A 121 10.337 -18.460 -4.971 1.00 35.01 H new ATOM 0 HB3 SER A 121 10.528 -16.723 -5.103 1.00 35.01 H new ATOM 0 HG SER A 121 12.415 -17.749 -4.230 1.00 13.10 H new ATOM 403 N ALA A 122 7.989 -15.536 -2.463 1.00 5.13 N ATOM 404 CA ALA A 122 7.691 -14.152 -2.116 1.00 4.21 C ATOM 405 C ALA A 122 6.464 -14.064 -1.216 1.00 12.53 C ATOM 406 O ALA A 122 5.863 -15.080 -0.866 1.00 23.12 O ATOM 407 CB ALA A 122 7.485 -13.325 -3.376 1.00 53.22 C ATOM 0 H ALA A 122 7.325 -16.216 -2.093 1.00 5.13 H new ATOM 0 HA ALA A 122 8.542 -13.750 -1.566 1.00 4.21 H new ATOM 0 HB1 ALA A 122 7.263 -12.294 -3.102 1.00 53.22 H new ATOM 0 HB2 ALA A 122 8.391 -13.353 -3.982 1.00 53.22 H new ATOM 0 HB3 ALA A 122 6.653 -13.735 -3.949 1.00 53.22 H new ATOM 413 N CYS A 123 6.096 -12.842 -0.843 1.00 33.30 N ATOM 414 CA CYS A 123 4.940 -12.621 0.018 1.00 42.32 C ATOM 415 C CYS A 123 3.913 -11.727 -0.670 1.00 52.44 C ATOM 416 O CYS A 123 4.171 -10.551 -0.928 1.00 11.42 O ATOM 417 CB CYS A 123 5.377 -11.989 1.341 1.00 43.00 C ATOM 418 SG CYS A 123 6.925 -12.672 2.016 1.00 63.44 S ATOM 0 H CYS A 123 6.582 -11.990 -1.124 1.00 33.30 H new ATOM 0 HA CYS A 123 4.478 -13.587 0.219 1.00 42.32 H new ATOM 0 HB2 CYS A 123 5.499 -10.916 1.196 1.00 43.00 H new ATOM 0 HB3 CYS A 123 4.583 -12.123 2.075 1.00 43.00 H new ATOM 423 N TYR A 124 2.748 -12.292 -0.965 1.00 73.43 N ATOM 424 CA TYR A 124 1.682 -11.548 -1.625 1.00 72.14 C ATOM 425 C TYR A 124 0.816 -10.815 -0.605 1.00 23.31 C ATOM 426 O TYR A 124 0.601 -11.300 0.507 1.00 41.34 O ATOM 427 CB TYR A 124 0.815 -12.491 -2.462 1.00 45.12 C ATOM 428 CG TYR A 124 -0.045 -13.418 -1.634 1.00 23.23 C ATOM 429 CD1 TYR A 124 0.496 -14.549 -1.034 1.00 44.02 C ATOM 430 CD2 TYR A 124 -1.398 -13.164 -1.451 1.00 74.40 C ATOM 431 CE1 TYR A 124 -0.286 -15.400 -0.277 1.00 4.51 C ATOM 432 CE2 TYR A 124 -2.188 -14.008 -0.694 1.00 63.52 C ATOM 433 CZ TYR A 124 -1.627 -15.125 -0.109 1.00 41.35 C ATOM 434 OH TYR A 124 -2.410 -15.969 0.644 1.00 51.10 O ATOM 0 H TYR A 124 2.518 -13.264 -0.757 1.00 73.43 H new ATOM 0 HA TYR A 124 2.143 -10.810 -2.281 1.00 72.14 H new ATOM 0 HB2 TYR A 124 0.173 -11.898 -3.113 1.00 45.12 H new ATOM 0 HB3 TYR A 124 1.460 -13.087 -3.107 1.00 45.12 H new ATOM 0 HD1 TYR A 124 1.546 -14.766 -1.162 1.00 44.02 H new ATOM 0 HD2 TYR A 124 -1.841 -12.291 -1.908 1.00 74.40 H new ATOM 0 HE1 TYR A 124 0.150 -16.276 0.181 1.00 4.51 H new ATOM 0 HE2 TYR A 124 -3.238 -13.795 -0.561 1.00 63.52 H new ATOM 0 HH TYR A 124 -3.330 -15.631 0.663 1.00 51.10 H new ATOM 444 N CYS A 125 0.322 -9.644 -0.991 1.00 34.00 N ATOM 445 CA CYS A 125 -0.521 -8.842 -0.112 1.00 70.11 C ATOM 446 C CYS A 125 -1.872 -9.516 0.110 1.00 22.44 C ATOM 447 O CYS A 125 -2.865 -9.164 -0.525 1.00 53.24 O ATOM 448 CB CYS A 125 -0.727 -7.446 -0.703 1.00 2.12 C ATOM 449 SG CYS A 125 0.387 -6.177 -0.018 1.00 61.42 S ATOM 0 H CYS A 125 0.491 -9.229 -1.907 1.00 34.00 H new ATOM 0 HA CYS A 125 -0.017 -8.752 0.850 1.00 70.11 H new ATOM 0 HB2 CYS A 125 -0.584 -7.495 -1.782 1.00 2.12 H new ATOM 0 HB3 CYS A 125 -1.759 -7.139 -0.532 1.00 2.12 H new ATOM 454 N ARG A 126 -1.900 -10.488 1.017 1.00 2.52 N ATOM 455 CA ARG A 126 -3.127 -11.212 1.323 1.00 15.23 C ATOM 456 C ARG A 126 -4.265 -10.245 1.637 1.00 55.12 C ATOM 457 O ARG A 126 -5.435 -10.552 1.409 1.00 60.34 O ATOM 458 CB ARG A 126 -2.906 -12.156 2.506 1.00 31.41 C ATOM 459 CG ARG A 126 -2.095 -11.540 3.634 1.00 35.04 C ATOM 460 CD ARG A 126 -2.380 -12.224 4.963 1.00 50.53 C ATOM 461 NE ARG A 126 -2.263 -13.676 4.867 1.00 73.12 N ATOM 462 CZ ARG A 126 -2.822 -14.517 5.730 1.00 1.13 C ATOM 463 NH1 ARG A 126 -3.533 -14.052 6.748 1.00 5.34 N ATOM 464 NH2 ARG A 126 -2.671 -15.826 5.576 1.00 25.11 N ATOM 0 H ARG A 126 -1.087 -10.792 1.552 1.00 2.52 H new ATOM 0 HA ARG A 126 -3.402 -11.798 0.446 1.00 15.23 H new ATOM 0 HB2 ARG A 126 -3.875 -12.469 2.896 1.00 31.41 H new ATOM 0 HB3 ARG A 126 -2.398 -13.054 2.153 1.00 31.41 H new ATOM 0 HG2 ARG A 126 -1.032 -11.618 3.404 1.00 35.04 H new ATOM 0 HG3 ARG A 126 -2.327 -10.478 3.713 1.00 35.04 H new ATOM 0 HD2 ARG A 126 -1.686 -11.853 5.718 1.00 50.53 H new ATOM 0 HD3 ARG A 126 -3.384 -11.963 5.297 1.00 50.53 H new ATOM 0 HE ARG A 126 -1.722 -14.066 4.095 1.00 73.12 H new ATOM 0 HH11 ARG A 126 -3.652 -13.046 6.870 1.00 5.34 H new ATOM 0 HH12 ARG A 126 -3.961 -14.700 7.409 1.00 5.34 H new ATOM 0 HH21 ARG A 126 -2.125 -16.188 4.794 1.00 25.11 H new ATOM 0 HH22 ARG A 126 -3.101 -16.471 6.240 1.00 25.11 H new