USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 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= -0.576 USER MOD Single : A 98 ASN : amide:sc= -0.135 K(o=-0.13,f=-1.4!) USER MOD Single : A 99 SER OG : rot 42:sc= 1.06 USER MOD Single : A 101 LYS NZ :NH3+ 141:sc= -0.394 (180deg=-2.55!) USER MOD Single : A 113 SER OG : rot 41:sc= 0.874 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 1.339 0.009 0.013 1.00 45.33 N ATOM 2 CA CYS A 93 2.107 0.002 -1.227 1.00 1.14 C ATOM 3 C CYS A 93 1.255 -0.494 -2.391 1.00 50.13 C ATOM 4 O CYS A 93 1.106 0.192 -3.403 1.00 3.45 O ATOM 5 CB CYS A 93 3.349 -0.879 -1.077 1.00 74.40 C ATOM 6 SG CYS A 93 4.751 -0.373 -2.124 1.00 12.23 S ATOM 0 HA CYS A 93 2.419 1.025 -1.438 1.00 1.14 H new ATOM 0 HB2 CYS A 93 3.666 -0.867 -0.034 1.00 74.40 H new ATOM 0 HB3 CYS A 93 3.082 -1.908 -1.318 1.00 74.40 H new ATOM 11 N VAL A 94 0.697 -1.691 -2.241 1.00 70.14 N ATOM 12 CA VAL A 94 -0.141 -2.279 -3.279 1.00 75.12 C ATOM 13 C VAL A 94 -1.575 -2.458 -2.792 1.00 22.22 C ATOM 14 O VAL A 94 -1.859 -2.318 -1.603 1.00 21.43 O ATOM 15 CB VAL A 94 0.407 -3.643 -3.738 1.00 63.21 C ATOM 16 CG1 VAL A 94 -0.307 -4.776 -3.017 1.00 24.22 C ATOM 17 CG2 VAL A 94 0.272 -3.791 -5.246 1.00 62.31 C ATOM 0 H VAL A 94 0.810 -2.272 -1.411 1.00 70.14 H new ATOM 0 HA VAL A 94 -0.130 -1.589 -4.123 1.00 75.12 H new ATOM 0 HB VAL A 94 1.466 -3.693 -3.484 1.00 63.21 H new ATOM 0 HG11 VAL A 94 0.094 -5.732 -3.355 1.00 24.22 H new ATOM 0 HG12 VAL A 94 -0.154 -4.677 -1.942 1.00 24.22 H new ATOM 0 HG13 VAL A 94 -1.374 -4.732 -3.237 1.00 24.22 H new ATOM 0 HG21 VAL A 94 0.664 -4.761 -5.553 1.00 62.31 H new ATOM 0 HG22 VAL A 94 -0.779 -3.719 -5.526 1.00 62.31 H new ATOM 0 HG23 VAL A 94 0.834 -2.999 -5.741 1.00 62.31 H new ATOM 27 N ALA A 95 -2.475 -2.769 -3.719 1.00 62.10 N ATOM 28 CA ALA A 95 -3.879 -2.970 -3.384 1.00 20.14 C ATOM 29 C ALA A 95 -4.064 -4.210 -2.516 1.00 30.22 C ATOM 30 O ALA A 95 -4.200 -4.113 -1.296 1.00 0.03 O ATOM 31 CB ALA A 95 -4.714 -3.081 -4.651 1.00 4.01 C ATOM 0 H ALA A 95 -2.256 -2.887 -4.708 1.00 62.10 H new ATOM 0 HA ALA A 95 -4.218 -2.105 -2.814 1.00 20.14 H new ATOM 0 HB1 ALA A 95 -5.760 -3.231 -4.385 1.00 4.01 H new ATOM 0 HB2 ALA A 95 -4.615 -2.165 -5.233 1.00 4.01 H new ATOM 0 HB3 ALA A 95 -4.365 -3.927 -5.244 1.00 4.01 H new ATOM 37 N THR A 96 -4.069 -5.377 -3.153 1.00 32.33 N ATOM 38 CA THR A 96 -4.240 -6.637 -2.439 1.00 44.41 C ATOM 39 C THR A 96 -4.233 -7.819 -3.401 1.00 40.13 C ATOM 40 O THR A 96 -5.017 -7.864 -4.350 1.00 2.04 O ATOM 41 CB THR A 96 -5.552 -6.652 -1.633 1.00 71.52 C ATOM 42 OG1 THR A 96 -6.406 -5.587 -2.066 1.00 25.13 O ATOM 43 CG2 THR A 96 -5.274 -6.514 -0.144 1.00 14.21 C ATOM 0 H THR A 96 -3.957 -5.476 -4.162 1.00 32.33 H new ATOM 0 HA THR A 96 -3.399 -6.728 -1.751 1.00 44.41 H new ATOM 0 HB THR A 96 -6.048 -7.607 -1.806 1.00 71.52 H new ATOM 0 HG1 THR A 96 -7.239 -5.605 -1.549 1.00 25.13 H new ATOM 0 HG21 THR A 96 -6.216 -6.527 0.405 1.00 14.21 H new ATOM 0 HG22 THR A 96 -4.649 -7.343 0.188 1.00 14.21 H new ATOM 0 HG23 THR A 96 -4.758 -5.573 0.044 1.00 14.21 H new ATOM 51 N ARG A 97 -3.344 -8.775 -3.151 1.00 12.22 N ATOM 52 CA ARG A 97 -3.236 -9.958 -3.996 1.00 1.21 C ATOM 53 C ARG A 97 -3.145 -9.568 -5.468 1.00 53.33 C ATOM 54 O ARG A 97 -3.695 -10.246 -6.335 1.00 50.21 O ATOM 55 CB ARG A 97 -4.436 -10.880 -3.775 1.00 21.43 C ATOM 56 CG ARG A 97 -4.187 -12.317 -4.204 1.00 21.13 C ATOM 57 CD ARG A 97 -5.374 -12.885 -4.966 1.00 40.52 C ATOM 58 NE ARG A 97 -5.705 -12.081 -6.140 1.00 34.02 N ATOM 59 CZ ARG A 97 -6.675 -12.391 -6.993 1.00 35.13 C ATOM 60 NH1 ARG A 97 -7.406 -13.481 -6.803 1.00 71.11 N ATOM 61 NH2 ARG A 97 -6.917 -11.610 -8.038 1.00 3.34 N ATOM 0 H ARG A 97 -2.688 -8.753 -2.370 1.00 12.22 H new ATOM 0 HA ARG A 97 -2.324 -10.488 -3.721 1.00 1.21 H new ATOM 0 HB2 ARG A 97 -4.704 -10.866 -2.719 1.00 21.43 H new ATOM 0 HB3 ARG A 97 -5.291 -10.488 -4.326 1.00 21.43 H new ATOM 0 HG2 ARG A 97 -3.296 -12.362 -4.830 1.00 21.13 H new ATOM 0 HG3 ARG A 97 -3.990 -12.931 -3.325 1.00 21.13 H new ATOM 0 HD2 ARG A 97 -5.151 -13.906 -5.277 1.00 40.52 H new ATOM 0 HD3 ARG A 97 -6.239 -12.935 -4.305 1.00 40.52 H new ATOM 0 HE ARG A 97 -5.162 -11.236 -6.314 1.00 34.02 H new ATOM 0 HH11 ARG A 97 -7.224 -14.084 -6.000 1.00 71.11 H new ATOM 0 HH12 ARG A 97 -8.150 -13.717 -7.459 1.00 71.11 H new ATOM 0 HH21 ARG A 97 -6.358 -10.770 -8.187 1.00 3.34 H new ATOM 0 HH22 ARG A 97 -7.662 -11.850 -8.692 1.00 3.34 H new ATOM 75 N ASN A 98 -2.448 -8.470 -5.742 1.00 52.25 N ATOM 76 CA ASN A 98 -2.287 -7.989 -7.110 1.00 4.43 C ATOM 77 C ASN A 98 -0.817 -8.000 -7.520 1.00 52.03 C ATOM 78 O ASN A 98 -0.412 -8.766 -8.395 1.00 14.40 O ATOM 79 CB ASN A 98 -2.855 -6.574 -7.245 1.00 64.42 C ATOM 80 CG ASN A 98 -4.155 -6.546 -8.026 1.00 5.23 C ATOM 81 OD1 ASN A 98 -4.845 -7.559 -8.141 1.00 1.44 O ATOM 82 ND2 ASN A 98 -4.494 -5.382 -8.567 1.00 10.41 N ATOM 0 H ASN A 98 -1.986 -7.897 -5.036 1.00 52.25 H new ATOM 0 HA ASN A 98 -2.836 -8.659 -7.772 1.00 4.43 H new ATOM 0 HB2 ASN A 98 -3.021 -6.156 -6.252 1.00 64.42 H new ATOM 0 HB3 ASN A 98 -2.122 -5.937 -7.741 1.00 64.42 H new ATOM 0 HD21 ASN A 98 -5.357 -5.301 -9.104 1.00 10.41 H new ATOM 0 HD22 ASN A 98 -3.891 -4.568 -8.446 1.00 10.41 H new ATOM 89 N SER A 99 -0.023 -7.146 -6.882 1.00 55.10 N ATOM 90 CA SER A 99 1.401 -7.055 -7.183 1.00 35.13 C ATOM 91 C SER A 99 2.130 -6.240 -6.118 1.00 75.35 C ATOM 92 O SER A 99 2.524 -5.098 -6.356 1.00 61.31 O ATOM 93 CB SER A 99 1.613 -6.423 -8.560 1.00 24.14 C ATOM 94 OG SER A 99 1.646 -7.411 -9.575 1.00 24.43 O ATOM 0 H SER A 99 -0.342 -6.507 -6.153 1.00 55.10 H new ATOM 0 HA SER A 99 1.812 -8.064 -7.188 1.00 35.13 H new ATOM 0 HB2 SER A 99 0.812 -5.713 -8.765 1.00 24.14 H new ATOM 0 HB3 SER A 99 2.546 -5.860 -8.565 1.00 24.14 H new ATOM 0 HG SER A 99 0.948 -8.078 -9.406 1.00 24.43 H new ATOM 100 N CYS A 100 2.305 -6.836 -4.944 1.00 11.24 N ATOM 101 CA CYS A 100 2.986 -6.168 -3.841 1.00 55.41 C ATOM 102 C CYS A 100 4.096 -5.258 -4.359 1.00 13.43 C ATOM 103 O CYS A 100 4.213 -4.104 -3.944 1.00 21.44 O ATOM 104 CB CYS A 100 3.567 -7.200 -2.873 1.00 11.54 C ATOM 105 SG CYS A 100 2.576 -7.444 -1.364 1.00 32.41 S ATOM 0 H CYS A 100 1.985 -7.781 -4.731 1.00 11.24 H new ATOM 0 HA CYS A 100 2.255 -5.556 -3.313 1.00 55.41 H new ATOM 0 HB2 CYS A 100 3.662 -8.155 -3.391 1.00 11.54 H new ATOM 0 HB3 CYS A 100 4.572 -6.890 -2.588 1.00 11.54 H new ATOM 110 N LYS A 101 4.909 -5.784 -5.268 1.00 73.13 N ATOM 111 CA LYS A 101 6.009 -5.021 -5.845 1.00 51.22 C ATOM 112 C LYS A 101 6.144 -5.304 -7.338 1.00 12.01 C ATOM 113 O LYS A 101 5.834 -6.395 -7.818 1.00 12.42 O ATOM 114 CB LYS A 101 7.320 -5.357 -5.131 1.00 31.21 C ATOM 115 CG LYS A 101 7.906 -6.699 -5.535 1.00 35.21 C ATOM 116 CD LYS A 101 9.075 -6.532 -6.490 1.00 64.31 C ATOM 117 CE LYS A 101 10.255 -5.851 -5.813 1.00 52.23 C ATOM 118 NZ LYS A 101 10.614 -6.511 -4.528 1.00 32.13 N ATOM 0 H LYS A 101 4.827 -6.737 -5.622 1.00 73.13 H new ATOM 0 HA LYS A 101 5.791 -3.961 -5.712 1.00 51.22 H new ATOM 0 HB2 LYS A 101 8.049 -4.574 -5.340 1.00 31.21 H new ATOM 0 HB3 LYS A 101 7.149 -5.354 -4.055 1.00 31.21 H new ATOM 0 HG2 LYS A 101 8.236 -7.236 -4.645 1.00 35.21 H new ATOM 0 HG3 LYS A 101 7.134 -7.307 -6.006 1.00 35.21 H new ATOM 0 HD2 LYS A 101 9.383 -7.508 -6.864 1.00 64.31 H new ATOM 0 HD3 LYS A 101 8.760 -5.945 -7.353 1.00 64.31 H new ATOM 0 HE2 LYS A 101 11.116 -5.866 -6.482 1.00 52.23 H new ATOM 0 HE3 LYS A 101 10.013 -4.804 -5.628 1.00 52.23 H new ATOM 0 HZ1 LYS A 101 11.649 -6.536 -4.428 1.00 32.13 H new ATOM 0 HZ2 LYS A 101 10.202 -5.977 -3.736 1.00 32.13 H new ATOM 0 HZ3 LYS A 101 10.242 -7.482 -4.521 1.00 32.13 H new ATOM 132 N PRO A 102 6.619 -4.301 -8.091 1.00 14.30 N ATOM 133 CA PRO A 102 6.807 -4.419 -9.540 1.00 22.21 C ATOM 134 C PRO A 102 7.951 -5.361 -9.900 1.00 73.44 C ATOM 135 O PRO A 102 8.977 -4.934 -10.427 1.00 42.43 O ATOM 136 CB PRO A 102 7.137 -2.988 -9.973 1.00 34.41 C ATOM 137 CG PRO A 102 7.713 -2.348 -8.758 1.00 23.13 C ATOM 138 CD PRO A 102 7.008 -2.974 -7.586 1.00 3.51 C ATOM 0 HA PRO A 102 5.929 -4.836 -10.033 1.00 22.21 H new ATOM 0 HB2 PRO A 102 7.847 -2.978 -10.800 1.00 34.41 H new ATOM 0 HB3 PRO A 102 6.245 -2.462 -10.313 1.00 34.41 H new ATOM 0 HG2 PRO A 102 8.789 -2.516 -8.701 1.00 23.13 H new ATOM 0 HG3 PRO A 102 7.559 -1.269 -8.775 1.00 23.13 H new ATOM 0 HD2 PRO A 102 7.662 -3.051 -6.718 1.00 3.51 H new ATOM 0 HD3 PRO A 102 6.140 -2.390 -7.281 1.00 3.51 H new ATOM 146 N ALA A 103 7.766 -6.646 -9.613 1.00 52.24 N ATOM 147 CA ALA A 103 8.781 -7.649 -9.910 1.00 2.40 C ATOM 148 C ALA A 103 8.481 -8.962 -9.196 1.00 33.11 C ATOM 149 O ALA A 103 8.894 -10.031 -9.643 1.00 63.30 O ATOM 150 CB ALA A 103 10.159 -7.136 -9.519 1.00 23.14 C ATOM 0 H ALA A 103 6.922 -7.016 -9.175 1.00 52.24 H new ATOM 0 HA ALA A 103 8.767 -7.838 -10.983 1.00 2.40 H new ATOM 0 HB1 ALA A 103 10.908 -7.895 -9.746 1.00 23.14 H new ATOM 0 HB2 ALA A 103 10.381 -6.228 -10.079 1.00 23.14 H new ATOM 0 HB3 ALA A 103 10.176 -6.917 -8.451 1.00 23.14 H new ATOM 156 N ALA A 104 7.759 -8.874 -8.083 1.00 40.34 N ATOM 157 CA ALA A 104 7.402 -10.056 -7.308 1.00 43.53 C ATOM 158 C ALA A 104 6.394 -9.713 -6.217 1.00 1.51 C ATOM 159 O ALA A 104 5.561 -8.823 -6.386 1.00 2.53 O ATOM 160 CB ALA A 104 8.648 -10.684 -6.701 1.00 13.34 C ATOM 0 H ALA A 104 7.410 -7.996 -7.698 1.00 40.34 H new ATOM 0 HA ALA A 104 6.937 -10.776 -7.982 1.00 43.53 H new ATOM 0 HB1 ALA A 104 8.367 -11.566 -6.125 1.00 13.34 H new ATOM 0 HB2 ALA A 104 9.334 -10.974 -7.497 1.00 13.34 H new ATOM 0 HB3 ALA A 104 9.137 -9.963 -6.046 1.00 13.34 H new ATOM 166 N ALA A 105 6.475 -10.425 -5.098 1.00 1.01 N ATOM 167 CA ALA A 105 5.570 -10.195 -3.979 1.00 4.35 C ATOM 168 C ALA A 105 6.326 -9.676 -2.760 1.00 11.03 C ATOM 169 O ALA A 105 6.799 -10.455 -1.933 1.00 33.11 O ATOM 170 CB ALA A 105 4.822 -11.474 -3.633 1.00 50.40 C ATOM 0 H ALA A 105 7.158 -11.166 -4.942 1.00 1.01 H new ATOM 0 HA ALA A 105 4.848 -9.435 -4.278 1.00 4.35 H new ATOM 0 HB1 ALA A 105 4.150 -11.287 -2.796 1.00 50.40 H new ATOM 0 HB2 ALA A 105 4.243 -11.802 -4.497 1.00 50.40 H new ATOM 0 HB3 ALA A 105 5.536 -12.250 -3.359 1.00 50.40 H new ATOM 176 N ALA A 106 6.436 -8.356 -2.656 1.00 3.44 N ATOM 177 CA ALA A 106 7.133 -7.733 -1.537 1.00 24.31 C ATOM 178 C ALA A 106 6.559 -6.354 -1.231 1.00 63.02 C ATOM 179 O ALA A 106 7.116 -5.334 -1.638 1.00 65.13 O ATOM 180 CB ALA A 106 8.623 -7.634 -1.833 1.00 15.52 C ATOM 0 H ALA A 106 6.051 -7.697 -3.333 1.00 3.44 H new ATOM 0 HA ALA A 106 6.989 -8.360 -0.657 1.00 24.31 H new ATOM 0 HB1 ALA A 106 9.131 -7.167 -0.989 1.00 15.52 H new ATOM 0 HB2 ALA A 106 9.029 -8.633 -1.994 1.00 15.52 H new ATOM 0 HB3 ALA A 106 8.777 -7.031 -2.728 1.00 15.52 H new ATOM 186 N CYS A 107 5.442 -6.329 -0.513 1.00 31.45 N ATOM 187 CA CYS A 107 4.791 -5.076 -0.153 1.00 11.42 C ATOM 188 C CYS A 107 5.765 -4.142 0.561 1.00 74.31 C ATOM 189 O CYS A 107 6.847 -4.556 0.976 1.00 23.44 O ATOM 190 CB CYS A 107 3.578 -5.344 0.740 1.00 72.32 C ATOM 191 SG CYS A 107 2.261 -6.311 -0.067 1.00 13.44 S ATOM 0 H CYS A 107 4.968 -7.164 -0.168 1.00 31.45 H new ATOM 0 HA CYS A 107 4.458 -4.593 -1.071 1.00 11.42 H new ATOM 0 HB2 CYS A 107 3.908 -5.874 1.634 1.00 72.32 H new ATOM 0 HB3 CYS A 107 3.165 -4.391 1.069 1.00 72.32 H new ATOM 196 N CYS A 108 5.372 -2.881 0.700 1.00 52.50 N ATOM 197 CA CYS A 108 6.208 -1.887 1.363 1.00 62.32 C ATOM 198 C CYS A 108 5.455 -1.221 2.510 1.00 1.54 C ATOM 199 O CYS A 108 6.063 -0.686 3.438 1.00 20.52 O ATOM 200 CB CYS A 108 6.672 -0.829 0.360 1.00 60.33 C ATOM 201 SG CYS A 108 6.453 -1.311 -1.383 1.00 65.05 S ATOM 0 H CYS A 108 4.479 -2.522 0.362 1.00 52.50 H new ATOM 0 HA CYS A 108 7.080 -2.397 1.772 1.00 62.32 H new ATOM 0 HB2 CYS A 108 6.123 0.095 0.542 1.00 60.33 H new ATOM 0 HB3 CYS A 108 7.726 -0.613 0.537 1.00 60.33 H new ATOM 206 N ASP A 109 4.129 -1.256 2.440 1.00 60.02 N ATOM 207 CA ASP A 109 3.292 -0.657 3.473 1.00 41.22 C ATOM 208 C ASP A 109 3.738 -1.104 4.861 1.00 23.52 C ATOM 209 O ASP A 109 3.887 -2.295 5.139 1.00 52.24 O ATOM 210 CB ASP A 109 1.825 -1.029 3.250 1.00 3.13 C ATOM 211 CG ASP A 109 0.891 0.144 3.470 1.00 53.55 C ATOM 212 OD1 ASP A 109 0.721 0.558 4.636 1.00 54.23 O ATOM 213 OD2 ASP A 109 0.330 0.650 2.475 1.00 70.42 O ATOM 0 H ASP A 109 3.610 -1.693 1.678 1.00 60.02 H new ATOM 0 HA ASP A 109 3.398 0.426 3.409 1.00 41.22 H new ATOM 0 HB2 ASP A 109 1.699 -1.405 2.235 1.00 3.13 H new ATOM 0 HB3 ASP A 109 1.552 -1.839 3.926 1.00 3.13 H new ATOM 218 N PRO A 110 3.959 -0.129 5.755 1.00 32.34 N ATOM 219 CA PRO A 110 4.392 -0.399 7.130 1.00 51.53 C ATOM 220 C PRO A 110 3.296 -1.051 7.965 1.00 22.34 C ATOM 221 O PRO A 110 3.538 -2.036 8.663 1.00 71.25 O ATOM 222 CB PRO A 110 4.724 0.992 7.676 1.00 51.41 C ATOM 223 CG PRO A 110 3.896 1.926 6.863 1.00 52.34 C ATOM 224 CD PRO A 110 3.802 1.311 5.494 1.00 54.33 C ATOM 0 HA PRO A 110 5.229 -1.097 7.165 1.00 51.53 H new ATOM 0 HB2 PRO A 110 4.482 1.069 8.736 1.00 51.41 H new ATOM 0 HB3 PRO A 110 5.786 1.214 7.574 1.00 51.41 H new ATOM 0 HG2 PRO A 110 2.907 2.054 7.302 1.00 52.34 H new ATOM 0 HG3 PRO A 110 4.354 2.914 6.816 1.00 52.34 H new ATOM 0 HD2 PRO A 110 2.846 1.531 5.019 1.00 54.33 H new ATOM 0 HD3 PRO A 110 4.581 1.686 4.831 1.00 54.33 H new ATOM 232 N ALA A 111 2.091 -0.496 7.890 1.00 31.41 N ATOM 233 CA ALA A 111 0.958 -1.027 8.638 1.00 53.41 C ATOM 234 C ALA A 111 0.516 -2.376 8.081 1.00 14.23 C ATOM 235 O ALA A 111 0.017 -3.227 8.816 1.00 34.51 O ATOM 236 CB ALA A 111 -0.199 -0.039 8.614 1.00 53.24 C ATOM 0 H ALA A 111 1.874 0.321 7.319 1.00 31.41 H new ATOM 0 HA ALA A 111 1.273 -1.176 9.671 1.00 53.41 H new ATOM 0 HB1 ALA A 111 -1.038 -0.448 9.176 1.00 53.24 H new ATOM 0 HB2 ALA A 111 0.116 0.902 9.066 1.00 53.24 H new ATOM 0 HB3 ALA A 111 -0.505 0.138 7.583 1.00 53.24 H new ATOM 242 N ALA A 112 0.702 -2.563 6.779 1.00 73.02 N ATOM 243 CA ALA A 112 0.323 -3.809 6.124 1.00 21.34 C ATOM 244 C ALA A 112 1.501 -4.775 6.059 1.00 24.13 C ATOM 245 O ALA A 112 2.627 -4.420 6.408 1.00 43.03 O ATOM 246 CB ALA A 112 -0.211 -3.531 4.727 1.00 13.34 C ATOM 0 H ALA A 112 1.113 -1.867 6.156 1.00 73.02 H new ATOM 0 HA ALA A 112 -0.465 -4.276 6.715 1.00 21.34 H new ATOM 0 HB1 ALA A 112 -0.490 -4.471 4.250 1.00 13.34 H new ATOM 0 HB2 ALA A 112 -1.086 -2.884 4.794 1.00 13.34 H new ATOM 0 HB3 ALA A 112 0.560 -3.038 4.134 1.00 13.34 H new ATOM 252 N SER A 113 1.234 -5.998 5.612 1.00 44.24 N ATOM 253 CA SER A 113 2.272 -7.017 5.505 1.00 3.53 C ATOM 254 C SER A 113 1.786 -8.204 4.680 1.00 53.32 C ATOM 255 O SER A 113 0.846 -8.900 5.066 1.00 42.03 O ATOM 256 CB SER A 113 2.698 -7.489 6.897 1.00 14.40 C ATOM 257 OG SER A 113 3.805 -6.743 7.372 1.00 13.44 O ATOM 0 H SER A 113 0.308 -6.307 5.318 1.00 44.24 H new ATOM 0 HA SER A 113 3.131 -6.574 5.000 1.00 3.53 H new ATOM 0 HB2 SER A 113 1.863 -7.388 7.590 1.00 14.40 H new ATOM 0 HB3 SER A 113 2.957 -8.547 6.862 1.00 14.40 H new ATOM 0 HG SER A 113 3.682 -5.797 7.148 1.00 13.44 H new ATOM 263 N CYS A 114 2.432 -8.429 3.541 1.00 40.22 N ATOM 264 CA CYS A 114 2.067 -9.530 2.659 1.00 71.54 C ATOM 265 C CYS A 114 2.180 -10.868 3.384 1.00 61.43 C ATOM 266 O CYS A 114 2.409 -10.914 4.593 1.00 40.13 O ATOM 267 CB CYS A 114 2.960 -9.534 1.416 1.00 31.13 C ATOM 268 SG CYS A 114 2.737 -8.084 0.336 1.00 73.41 S ATOM 0 H CYS A 114 3.212 -7.863 3.207 1.00 40.22 H new ATOM 0 HA CYS A 114 1.030 -9.389 2.353 1.00 71.54 H new ATOM 0 HB2 CYS A 114 4.002 -9.582 1.731 1.00 31.13 H new ATOM 0 HB3 CYS A 114 2.759 -10.437 0.840 1.00 31.13 H new ATOM 273 N TYR A 115 2.018 -11.955 2.637 1.00 45.00 N ATOM 274 CA TYR A 115 2.100 -13.294 3.208 1.00 22.02 C ATOM 275 C TYR A 115 2.994 -14.194 2.361 1.00 60.23 C ATOM 276 O TYR A 115 2.690 -14.477 1.201 1.00 4.42 O ATOM 277 CB TYR A 115 0.704 -13.907 3.325 1.00 31.51 C ATOM 278 CG TYR A 115 0.707 -15.325 3.850 1.00 24.40 C ATOM 279 CD1 TYR A 115 0.949 -16.400 3.003 1.00 52.14 C ATOM 280 CD2 TYR A 115 0.469 -15.591 5.193 1.00 55.14 C ATOM 281 CE1 TYR A 115 0.952 -17.697 3.477 1.00 24.34 C ATOM 282 CE2 TYR A 115 0.472 -16.885 5.676 1.00 13.25 C ATOM 283 CZ TYR A 115 0.714 -17.935 4.815 1.00 11.51 C ATOM 284 OH TYR A 115 0.716 -19.225 5.293 1.00 44.01 O ATOM 0 H TYR A 115 1.829 -11.935 1.635 1.00 45.00 H new ATOM 0 HA TYR A 115 2.538 -13.211 4.203 1.00 22.02 H new ATOM 0 HB2 TYR A 115 0.098 -13.286 3.984 1.00 31.51 H new ATOM 0 HB3 TYR A 115 0.227 -13.892 2.345 1.00 31.51 H new ATOM 0 HD1 TYR A 115 1.138 -16.218 1.955 1.00 52.14 H new ATOM 0 HD2 TYR A 115 0.278 -14.772 5.871 1.00 55.14 H new ATOM 0 HE1 TYR A 115 1.140 -18.521 2.804 1.00 24.34 H new ATOM 0 HE2 TYR A 115 0.286 -17.074 6.723 1.00 13.25 H new ATOM 0 HH TYR A 115 0.533 -19.217 6.256 1.00 44.01 H new ATOM 294 N CYS A 116 4.098 -14.643 2.948 1.00 2.34 N ATOM 295 CA CYS A 116 5.038 -15.511 2.250 1.00 30.31 C ATOM 296 C CYS A 116 4.459 -16.913 2.078 1.00 52.52 C ATOM 297 O CYS A 116 4.144 -17.590 3.057 1.00 43.15 O ATOM 298 CB CYS A 116 6.361 -15.585 3.014 1.00 3.14 C ATOM 299 SG CYS A 116 7.104 -13.961 3.373 1.00 2.30 S ATOM 0 H CYS A 116 4.364 -14.420 3.907 1.00 2.34 H new ATOM 0 HA CYS A 116 5.220 -15.087 1.262 1.00 30.31 H new ATOM 0 HB2 CYS A 116 6.197 -16.113 3.953 1.00 3.14 H new ATOM 0 HB3 CYS A 116 7.070 -16.177 2.435 1.00 3.14 H new ATOM 304 N ARG A 117 4.321 -17.340 0.827 1.00 22.21 N ATOM 305 CA ARG A 117 3.779 -18.660 0.526 1.00 3.21 C ATOM 306 C ARG A 117 4.886 -19.616 0.093 1.00 64.33 C ATOM 307 O ARG A 117 4.809 -20.821 0.332 1.00 72.50 O ATOM 308 CB ARG A 117 2.718 -18.561 -0.571 1.00 51.41 C ATOM 309 CG ARG A 117 2.646 -17.191 -1.227 1.00 31.23 C ATOM 310 CD ARG A 117 3.736 -17.016 -2.273 1.00 33.43 C ATOM 311 NE ARG A 117 3.296 -17.443 -3.598 1.00 73.23 N ATOM 312 CZ ARG A 117 2.392 -16.789 -4.319 1.00 13.43 C ATOM 313 NH1 ARG A 117 1.835 -15.683 -3.844 1.00 43.30 N ATOM 314 NH2 ARG A 117 2.043 -17.240 -5.517 1.00 1.32 N ATOM 0 H ARG A 117 4.577 -16.792 0.006 1.00 22.21 H new ATOM 0 HA ARG A 117 3.318 -19.052 1.433 1.00 3.21 H new ATOM 0 HB2 ARG A 117 2.927 -19.310 -1.335 1.00 51.41 H new ATOM 0 HB3 ARG A 117 1.744 -18.802 -0.146 1.00 51.41 H new ATOM 0 HG2 ARG A 117 1.669 -17.060 -1.693 1.00 31.23 H new ATOM 0 HG3 ARG A 117 2.743 -16.417 -0.466 1.00 31.23 H new ATOM 0 HD2 ARG A 117 4.037 -15.969 -2.311 1.00 33.43 H new ATOM 0 HD3 ARG A 117 4.615 -17.590 -1.980 1.00 33.43 H new ATOM 0 HE ARG A 117 3.705 -18.290 -3.992 1.00 73.23 H new ATOM 0 HH11 ARG A 117 2.101 -15.333 -2.923 1.00 43.30 H new ATOM 0 HH12 ARG A 117 1.141 -15.182 -4.399 1.00 43.30 H new ATOM 0 HH21 ARG A 117 2.469 -18.090 -5.886 1.00 1.32 H new ATOM 0 HH22 ARG A 117 1.349 -16.736 -6.069 1.00 1.32 H new ATOM 328 N PHE A 118 5.916 -19.071 -0.547 1.00 12.34 N ATOM 329 CA PHE A 118 7.038 -19.875 -1.015 1.00 22.31 C ATOM 330 C PHE A 118 6.755 -20.451 -2.399 1.00 55.24 C ATOM 331 O PHE A 118 7.660 -20.598 -3.220 1.00 41.25 O ATOM 332 CB PHE A 118 7.327 -21.009 -0.029 1.00 4.34 C ATOM 333 CG PHE A 118 8.774 -21.411 0.015 1.00 71.01 C ATOM 334 CD1 PHE A 118 9.705 -20.628 0.679 1.00 73.14 C ATOM 335 CD2 PHE A 118 9.203 -22.572 -0.607 1.00 73.35 C ATOM 336 CE1 PHE A 118 11.036 -20.996 0.719 1.00 4.33 C ATOM 337 CE2 PHE A 118 10.533 -22.945 -0.570 1.00 21.23 C ATOM 338 CZ PHE A 118 11.451 -22.156 0.096 1.00 71.35 C ATOM 0 H PHE A 118 5.996 -18.075 -0.753 1.00 12.34 H new ATOM 0 HA PHE A 118 7.913 -19.228 -1.081 1.00 22.31 H new ATOM 0 HB2 PHE A 118 7.013 -20.701 0.968 1.00 4.34 H new ATOM 0 HB3 PHE A 118 6.725 -21.877 -0.299 1.00 4.34 H new ATOM 0 HD1 PHE A 118 9.387 -19.720 1.170 1.00 73.14 H new ATOM 0 HD2 PHE A 118 8.489 -23.193 -1.127 1.00 73.35 H new ATOM 0 HE1 PHE A 118 11.752 -20.376 1.238 1.00 4.33 H new ATOM 0 HE2 PHE A 118 10.854 -23.852 -1.061 1.00 21.23 H new ATOM 0 HZ PHE A 118 12.491 -22.446 0.129 1.00 71.35 H new ATOM 348 N PHE A 119 5.491 -20.776 -2.651 1.00 13.41 N ATOM 349 CA PHE A 119 5.087 -21.337 -3.935 1.00 14.32 C ATOM 350 C PHE A 119 5.732 -20.575 -5.089 1.00 14.43 C ATOM 351 O PHE A 119 6.141 -21.168 -6.087 1.00 13.12 O ATOM 352 CB PHE A 119 3.563 -21.302 -4.074 1.00 2.51 C ATOM 353 CG PHE A 119 3.007 -22.452 -4.863 1.00 54.12 C ATOM 354 CD1 PHE A 119 3.171 -23.755 -4.422 1.00 75.24 C ATOM 355 CD2 PHE A 119 2.319 -22.230 -6.045 1.00 42.14 C ATOM 356 CE1 PHE A 119 2.660 -24.815 -5.147 1.00 60.52 C ATOM 357 CE2 PHE A 119 1.806 -23.286 -6.774 1.00 60.24 C ATOM 358 CZ PHE A 119 1.976 -24.581 -6.324 1.00 11.30 C ATOM 0 H PHE A 119 4.729 -20.660 -1.983 1.00 13.41 H new ATOM 0 HA PHE A 119 5.425 -22.373 -3.973 1.00 14.32 H new ATOM 0 HB2 PHE A 119 3.115 -21.303 -3.080 1.00 2.51 H new ATOM 0 HB3 PHE A 119 3.271 -20.368 -4.554 1.00 2.51 H new ATOM 0 HD1 PHE A 119 3.704 -23.945 -3.502 1.00 75.24 H new ATOM 0 HD2 PHE A 119 2.182 -21.220 -6.401 1.00 42.14 H new ATOM 0 HE1 PHE A 119 2.796 -25.826 -4.793 1.00 60.52 H new ATOM 0 HE2 PHE A 119 1.273 -23.099 -7.694 1.00 60.24 H new ATOM 0 HZ PHE A 119 1.575 -25.408 -6.891 1.00 11.30 H new ATOM 368 N ARG A 120 5.818 -19.256 -4.944 1.00 62.32 N ATOM 369 CA ARG A 120 6.411 -18.412 -5.974 1.00 63.12 C ATOM 370 C ARG A 120 7.700 -17.767 -5.473 1.00 22.20 C ATOM 371 O ARG A 120 8.405 -17.096 -6.227 1.00 74.43 O ATOM 372 CB ARG A 120 5.422 -17.329 -6.408 1.00 71.13 C ATOM 373 CG ARG A 120 5.469 -16.079 -5.544 1.00 62.44 C ATOM 374 CD ARG A 120 6.307 -14.987 -6.190 1.00 61.14 C ATOM 375 NE ARG A 120 5.569 -13.733 -6.315 1.00 44.20 N ATOM 376 CZ ARG A 120 4.555 -13.557 -7.154 1.00 73.41 C ATOM 377 NH1 ARG A 120 4.159 -14.551 -7.938 1.00 11.30 N ATOM 378 NH2 ARG A 120 3.933 -12.386 -7.210 1.00 21.32 N ATOM 0 H ARG A 120 5.485 -18.750 -4.124 1.00 62.32 H new ATOM 0 HA ARG A 120 6.649 -19.042 -6.831 1.00 63.12 H new ATOM 0 HB2 ARG A 120 5.629 -17.054 -7.442 1.00 71.13 H new ATOM 0 HB3 ARG A 120 4.413 -17.740 -6.383 1.00 71.13 H new ATOM 0 HG2 ARG A 120 4.456 -15.712 -5.378 1.00 62.44 H new ATOM 0 HG3 ARG A 120 5.883 -16.326 -4.566 1.00 62.44 H new ATOM 0 HD2 ARG A 120 7.206 -14.821 -5.596 1.00 61.14 H new ATOM 0 HD3 ARG A 120 6.633 -15.316 -7.177 1.00 61.14 H new ATOM 0 HE ARG A 120 5.848 -12.949 -5.725 1.00 44.20 H new ATOM 0 HH11 ARG A 120 4.634 -15.453 -7.897 1.00 11.30 H new ATOM 0 HH12 ARG A 120 3.380 -14.413 -8.582 1.00 11.30 H new ATOM 0 HH21 ARG A 120 4.234 -11.619 -6.608 1.00 21.32 H new ATOM 0 HH22 ARG A 120 3.154 -12.253 -7.855 1.00 21.32 H new ATOM 392 N SER A 121 8.002 -17.975 -4.195 1.00 53.22 N ATOM 393 CA SER A 121 9.203 -17.410 -3.592 1.00 22.32 C ATOM 394 C SER A 121 9.019 -15.924 -3.302 1.00 53.35 C ATOM 395 O SER A 121 9.805 -15.091 -3.752 1.00 10.51 O ATOM 396 CB SER A 121 10.407 -17.617 -4.513 1.00 2.32 C ATOM 397 OG SER A 121 11.611 -17.693 -3.769 1.00 41.11 O ATOM 0 H SER A 121 7.431 -18.531 -3.558 1.00 53.22 H new ATOM 0 HA SER A 121 9.383 -17.926 -2.649 1.00 22.32 H new ATOM 0 HB2 SER A 121 10.274 -18.532 -5.090 1.00 2.32 H new ATOM 0 HB3 SER A 121 10.468 -16.796 -5.227 1.00 2.32 H new ATOM 0 HG SER A 121 12.365 -17.827 -4.380 1.00 41.11 H new ATOM 403 N ALA A 122 7.973 -15.599 -2.548 1.00 65.35 N ATOM 404 CA ALA A 122 7.686 -14.214 -2.197 1.00 33.42 C ATOM 405 C ALA A 122 6.471 -14.122 -1.279 1.00 41.04 C ATOM 406 O ALA A 122 5.886 -15.138 -0.902 1.00 43.13 O ATOM 407 CB ALA A 122 7.465 -13.386 -3.454 1.00 14.34 C ATOM 0 H ALA A 122 7.311 -16.276 -2.169 1.00 65.35 H new ATOM 0 HA ALA A 122 8.546 -13.815 -1.660 1.00 33.42 H new ATOM 0 HB1 ALA A 122 7.252 -12.354 -3.177 1.00 14.34 H new ATOM 0 HB2 ALA A 122 8.362 -13.418 -4.073 1.00 14.34 H new ATOM 0 HB3 ALA A 122 6.623 -13.793 -4.014 1.00 14.34 H new ATOM 413 N CYS A 123 6.097 -12.898 -0.923 1.00 15.11 N ATOM 414 CA CYS A 123 4.952 -12.672 -0.048 1.00 61.24 C ATOM 415 C CYS A 123 3.918 -11.777 -0.726 1.00 4.24 C ATOM 416 O CYS A 123 4.171 -10.598 -0.974 1.00 52.43 O ATOM 417 CB CYS A 123 5.407 -12.039 1.268 1.00 33.42 C ATOM 418 SG CYS A 123 6.961 -12.726 1.925 1.00 11.24 S ATOM 0 H CYS A 123 6.570 -12.047 -1.227 1.00 15.11 H new ATOM 0 HA CYS A 123 4.490 -13.637 0.162 1.00 61.24 H new ATOM 0 HB2 CYS A 123 5.531 -10.966 1.119 1.00 33.42 H new ATOM 0 HB3 CYS A 123 4.621 -12.169 2.012 1.00 33.42 H new ATOM 423 N TYR A 124 2.755 -12.345 -1.021 1.00 34.13 N ATOM 424 CA TYR A 124 1.683 -11.600 -1.671 1.00 2.22 C ATOM 425 C TYR A 124 0.835 -10.857 -0.643 1.00 71.11 C ATOM 426 O TYR A 124 0.618 -11.342 0.468 1.00 71.12 O ATOM 427 CB TYR A 124 0.801 -12.544 -2.490 1.00 44.42 C ATOM 428 CG TYR A 124 -0.064 -13.451 -1.645 1.00 2.43 C ATOM 429 CD1 TYR A 124 0.468 -14.579 -1.033 1.00 70.25 C ATOM 430 CD2 TYR A 124 -1.413 -13.178 -1.456 1.00 73.15 C ATOM 431 CE1 TYR A 124 -0.319 -15.411 -0.261 1.00 12.01 C ATOM 432 CE2 TYR A 124 -2.208 -14.003 -0.684 1.00 63.53 C ATOM 433 CZ TYR A 124 -1.656 -15.119 -0.089 1.00 52.21 C ATOM 434 OH TYR A 124 -2.443 -15.944 0.681 1.00 73.11 O ATOM 0 H TYR A 124 2.530 -13.319 -0.820 1.00 34.13 H new ATOM 0 HA TYR A 124 2.137 -10.868 -2.338 1.00 2.22 H new ATOM 0 HB2 TYR A 124 0.161 -11.953 -3.145 1.00 44.42 H new ATOM 0 HB3 TYR A 124 1.436 -13.155 -3.131 1.00 44.42 H new ATOM 0 HD1 TYR A 124 1.515 -14.809 -1.163 1.00 70.25 H new ATOM 0 HD2 TYR A 124 -1.848 -12.305 -1.921 1.00 73.15 H new ATOM 0 HE1 TYR A 124 0.110 -16.285 0.205 1.00 12.01 H new ATOM 0 HE2 TYR A 124 -3.255 -13.776 -0.547 1.00 63.53 H new ATOM 0 HH TYR A 124 -3.359 -15.597 0.701 1.00 73.11 H new ATOM 444 N CYS A 125 0.357 -9.677 -1.022 1.00 54.24 N ATOM 445 CA CYS A 125 -0.469 -8.865 -0.136 1.00 44.12 C ATOM 446 C CYS A 125 -1.825 -9.523 0.099 1.00 71.14 C ATOM 447 O CYS A 125 -2.810 -9.191 -0.561 1.00 12.11 O ATOM 448 CB CYS A 125 -0.663 -7.466 -0.725 1.00 71.43 C ATOM 449 SG CYS A 125 0.408 -6.192 0.015 1.00 61.22 S ATOM 0 H CYS A 125 0.527 -9.261 -1.938 1.00 54.24 H new ATOM 0 HA CYS A 125 0.044 -8.781 0.822 1.00 44.12 H new ATOM 0 HB2 CYS A 125 -0.474 -7.506 -1.798 1.00 71.43 H new ATOM 0 HB3 CYS A 125 -1.704 -7.170 -0.595 1.00 71.43 H new ATOM 454 N ARG A 126 -1.868 -10.458 1.043 1.00 43.45 N ATOM 455 CA ARG A 126 -3.102 -11.163 1.364 1.00 74.10 C ATOM 456 C ARG A 126 -4.204 -10.182 1.753 1.00 51.43 C ATOM 457 O ARG A 126 -4.008 -8.967 1.716 1.00 74.21 O ATOM 458 CB ARG A 126 -2.865 -12.157 2.502 1.00 32.14 C ATOM 459 CG ARG A 126 -2.048 -11.586 3.649 1.00 3.24 C ATOM 460 CD ARG A 126 -2.368 -12.282 4.963 1.00 71.12 C ATOM 461 NE ARG A 126 -1.227 -12.284 5.874 1.00 64.12 N ATOM 462 CZ ARG A 126 -1.334 -12.461 7.186 1.00 10.20 C ATOM 463 NH1 ARG A 126 -2.525 -12.649 7.738 1.00 62.13 N ATOM 464 NH2 ARG A 126 -0.249 -12.450 7.949 1.00 4.32 N ATOM 0 H ARG A 126 -1.062 -10.744 1.599 1.00 43.45 H new ATOM 0 HA ARG A 126 -3.421 -11.707 0.475 1.00 74.10 H new ATOM 0 HB2 ARG A 126 -3.828 -12.494 2.885 1.00 32.14 H new ATOM 0 HB3 ARG A 126 -2.355 -13.035 2.106 1.00 32.14 H new ATOM 0 HG2 ARG A 126 -0.986 -11.693 3.429 1.00 3.24 H new ATOM 0 HG3 ARG A 126 -2.248 -10.519 3.743 1.00 3.24 H new ATOM 0 HD2 ARG A 126 -3.212 -11.784 5.440 1.00 71.12 H new ATOM 0 HD3 ARG A 126 -2.675 -13.309 4.764 1.00 71.12 H new ATOM 0 HE ARG A 126 -0.296 -12.142 5.481 1.00 64.12 H new ATOM 0 HH11 ARG A 126 -3.362 -12.658 7.155 1.00 62.13 H new ATOM 0 HH12 ARG A 126 -2.604 -12.785 8.746 1.00 62.13 H new ATOM 0 HH21 ARG A 126 0.669 -12.305 7.528 1.00 4.32 H new ATOM 0 HH22 ARG A 126 -0.333 -12.586 8.956 1.00 4.32 H new TER 478 ARG A 126