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= -0.613 USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 99 SER OG : rot -67:sc= 0.684 USER MOD Single : A 101 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot -31:sc= 0.336 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 1.375 -0.012 -0.052 1.00 40.41 N ATOM 2 CA CYS A 93 2.150 -0.040 -1.287 1.00 11.23 C ATOM 3 C CYS A 93 1.289 -0.503 -2.459 1.00 22.14 C ATOM 4 O CYS A 93 1.170 0.191 -3.468 1.00 43.14 O ATOM 5 CB CYS A 93 3.361 -0.963 -1.133 1.00 15.53 C ATOM 6 SG CYS A 93 4.765 -0.532 -2.209 1.00 45.33 S ATOM 0 HA CYS A 93 2.497 0.973 -1.492 1.00 11.23 H new ATOM 0 HB2 CYS A 93 3.692 -0.940 -0.095 1.00 15.53 H new ATOM 0 HB3 CYS A 93 3.054 -1.987 -1.347 1.00 15.53 H new ATOM 11 N VAL A 94 0.690 -1.681 -2.316 1.00 63.34 N ATOM 12 CA VAL A 94 -0.161 -2.237 -3.362 1.00 25.54 C ATOM 13 C VAL A 94 -1.601 -2.378 -2.881 1.00 44.12 C ATOM 14 O VAL A 94 -1.886 -2.231 -1.693 1.00 74.23 O ATOM 15 CB VAL A 94 0.350 -3.614 -3.828 1.00 1.22 C ATOM 16 CG1 VAL A 94 -0.413 -4.730 -3.132 1.00 32.41 C ATOM 17 CG2 VAL A 94 0.235 -3.740 -5.339 1.00 64.15 C ATOM 0 H VAL A 94 0.778 -2.268 -1.487 1.00 63.34 H new ATOM 0 HA VAL A 94 -0.127 -1.542 -4.201 1.00 25.54 H new ATOM 0 HB VAL A 94 1.402 -3.703 -3.558 1.00 1.22 H new ATOM 0 HG11 VAL A 94 -0.038 -5.695 -3.474 1.00 32.41 H new ATOM 0 HG12 VAL A 94 -0.275 -4.648 -2.054 1.00 32.41 H new ATOM 0 HG13 VAL A 94 -1.474 -4.648 -3.369 1.00 32.41 H new ATOM 0 HG21 VAL A 94 0.600 -4.718 -5.651 1.00 64.15 H new ATOM 0 HG22 VAL A 94 -0.808 -3.631 -5.635 1.00 64.15 H new ATOM 0 HG23 VAL A 94 0.831 -2.961 -5.815 1.00 64.15 H new ATOM 27 N ALA A 95 -2.504 -2.664 -3.813 1.00 12.41 N ATOM 28 CA ALA A 95 -3.915 -2.827 -3.484 1.00 41.34 C ATOM 29 C ALA A 95 -4.134 -4.048 -2.598 1.00 15.34 C ATOM 30 O ALA A 95 -4.299 -3.925 -1.383 1.00 71.23 O ATOM 31 CB ALA A 95 -4.743 -2.939 -4.756 1.00 32.43 C ATOM 0 H ALA A 95 -2.284 -2.788 -4.801 1.00 12.41 H new ATOM 0 HA ALA A 95 -4.238 -1.946 -2.929 1.00 41.34 H new ATOM 0 HB1 ALA A 95 -5.795 -3.060 -4.496 1.00 32.43 H new ATOM 0 HB2 ALA A 95 -4.618 -2.035 -5.352 1.00 32.43 H new ATOM 0 HB3 ALA A 95 -4.410 -3.802 -5.332 1.00 32.43 H new ATOM 37 N THR A 96 -4.137 -5.227 -3.212 1.00 3.22 N ATOM 38 CA THR A 96 -4.338 -6.470 -2.479 1.00 31.15 C ATOM 39 C THR A 96 -4.336 -7.670 -3.419 1.00 43.31 C ATOM 40 O THR A 96 -5.097 -7.714 -4.386 1.00 5.21 O ATOM 41 CB THR A 96 -5.663 -6.451 -1.693 1.00 1.31 C ATOM 42 OG1 THR A 96 -6.485 -5.369 -2.145 1.00 41.03 O ATOM 43 CG2 THR A 96 -5.405 -6.309 -0.200 1.00 40.35 C ATOM 0 H THR A 96 -4.002 -5.347 -4.216 1.00 3.22 H new ATOM 0 HA THR A 96 -3.509 -6.560 -1.777 1.00 31.15 H new ATOM 0 HB THR A 96 -6.177 -7.396 -1.868 1.00 1.31 H new ATOM 0 HG1 THR A 96 -7.326 -5.365 -1.642 1.00 41.03 H new ATOM 0 HG21 THR A 96 -6.355 -6.298 0.334 1.00 40.35 H new ATOM 0 HG22 THR A 96 -4.804 -7.149 0.147 1.00 40.35 H new ATOM 0 HG23 THR A 96 -4.871 -5.378 -0.010 1.00 40.35 H new ATOM 51 N ARG A 97 -3.476 -8.641 -3.129 1.00 74.33 N ATOM 52 CA ARG A 97 -3.375 -9.842 -3.950 1.00 52.23 C ATOM 53 C ARG A 97 -3.279 -9.482 -5.430 1.00 52.10 C ATOM 54 O ARG A 97 -3.986 -10.047 -6.263 1.00 53.33 O ATOM 55 CB ARG A 97 -4.582 -10.751 -3.713 1.00 14.02 C ATOM 56 CG ARG A 97 -4.247 -12.233 -3.759 1.00 53.24 C ATOM 57 CD ARG A 97 -4.050 -12.715 -5.188 1.00 51.32 C ATOM 58 NE ARG A 97 -5.201 -12.407 -6.033 1.00 44.34 N ATOM 59 CZ ARG A 97 -6.276 -13.181 -6.122 1.00 20.33 C ATOM 60 NH1 ARG A 97 -6.348 -14.304 -5.420 1.00 1.12 N ATOM 61 NH2 ARG A 97 -7.283 -12.833 -6.913 1.00 63.40 N ATOM 0 H ARG A 97 -2.839 -8.620 -2.332 1.00 74.33 H new ATOM 0 HA ARG A 97 -2.467 -10.373 -3.663 1.00 52.23 H new ATOM 0 HB2 ARG A 97 -5.018 -10.516 -2.742 1.00 14.02 H new ATOM 0 HB3 ARG A 97 -5.342 -10.535 -4.464 1.00 14.02 H new ATOM 0 HG2 ARG A 97 -3.341 -12.421 -3.182 1.00 53.24 H new ATOM 0 HG3 ARG A 97 -5.048 -12.803 -3.289 1.00 53.24 H new ATOM 0 HD2 ARG A 97 -3.158 -12.250 -5.608 1.00 51.32 H new ATOM 0 HD3 ARG A 97 -3.879 -13.791 -5.187 1.00 51.32 H new ATOM 0 HE ARG A 97 -5.178 -11.550 -6.585 1.00 44.34 H new ATOM 0 HH11 ARG A 97 -5.576 -14.575 -4.810 1.00 1.12 H new ATOM 0 HH12 ARG A 97 -7.175 -14.897 -5.490 1.00 1.12 H new ATOM 0 HH21 ARG A 97 -7.232 -11.970 -7.454 1.00 63.40 H new ATOM 0 HH22 ARG A 97 -8.108 -13.429 -6.980 1.00 63.40 H new ATOM 75 N ASN A 98 -2.400 -8.538 -5.748 1.00 44.23 N ATOM 76 CA ASN A 98 -2.212 -8.102 -7.127 1.00 42.42 C ATOM 77 C ASN A 98 -0.731 -8.077 -7.493 1.00 61.32 C ATOM 78 O ASN A 98 -0.256 -8.917 -8.258 1.00 10.11 O ATOM 79 CB ASN A 98 -2.822 -6.714 -7.333 1.00 13.23 C ATOM 80 CG ASN A 98 -3.979 -6.730 -8.313 1.00 33.50 C ATOM 81 OD1 ASN A 98 -5.118 -6.436 -7.951 1.00 14.11 O ATOM 82 ND2 ASN A 98 -3.691 -7.077 -9.562 1.00 51.52 N ATOM 0 H ASN A 98 -1.807 -8.060 -5.070 1.00 44.23 H new ATOM 0 HA ASN A 98 -2.718 -8.815 -7.779 1.00 42.42 H new ATOM 0 HB2 ASN A 98 -3.167 -6.326 -6.375 1.00 13.23 H new ATOM 0 HB3 ASN A 98 -2.052 -6.032 -7.695 1.00 13.23 H new ATOM 0 HD21 ASN A 98 -4.429 -7.108 -10.266 1.00 51.52 H new ATOM 0 HD22 ASN A 98 -2.732 -7.313 -9.818 1.00 51.52 H new ATOM 89 N SER A 99 -0.006 -7.109 -6.941 1.00 73.31 N ATOM 90 CA SER A 99 1.420 -6.973 -7.211 1.00 61.25 C ATOM 91 C SER A 99 2.113 -6.196 -6.096 1.00 53.44 C ATOM 92 O SER A 99 2.536 -5.055 -6.289 1.00 21.42 O ATOM 93 CB SER A 99 1.642 -6.271 -8.552 1.00 52.43 C ATOM 94 OG SER A 99 3.002 -5.910 -8.720 1.00 71.14 O ATOM 0 H SER A 99 -0.383 -6.407 -6.304 1.00 73.31 H new ATOM 0 HA SER A 99 1.853 -7.972 -7.256 1.00 61.25 H new ATOM 0 HB2 SER A 99 1.334 -6.928 -9.365 1.00 52.43 H new ATOM 0 HB3 SER A 99 1.017 -5.380 -8.608 1.00 52.43 H new ATOM 0 HG SER A 99 3.237 -5.212 -8.074 1.00 71.14 H new ATOM 100 N CYS A 100 2.224 -6.821 -4.929 1.00 44.31 N ATOM 101 CA CYS A 100 2.864 -6.190 -3.781 1.00 45.43 C ATOM 102 C CYS A 100 4.012 -5.288 -4.226 1.00 44.13 C ATOM 103 O CYS A 100 4.138 -4.152 -3.769 1.00 53.30 O ATOM 104 CB CYS A 100 3.383 -7.253 -2.812 1.00 23.24 C ATOM 105 SG CYS A 100 2.407 -7.403 -1.281 1.00 22.22 S ATOM 0 H CYS A 100 1.879 -7.765 -4.753 1.00 44.31 H new ATOM 0 HA CYS A 100 2.119 -5.577 -3.273 1.00 45.43 H new ATOM 0 HB2 CYS A 100 3.394 -8.218 -3.319 1.00 23.24 H new ATOM 0 HB3 CYS A 100 4.415 -7.019 -2.551 1.00 23.24 H new ATOM 110 N LYS A 101 4.848 -5.802 -5.122 1.00 24.52 N ATOM 111 CA LYS A 101 5.986 -5.045 -5.631 1.00 74.32 C ATOM 112 C LYS A 101 6.134 -5.234 -7.138 1.00 12.44 C ATOM 113 O LYS A 101 5.785 -6.275 -7.695 1.00 0.35 O ATOM 114 CB LYS A 101 7.271 -5.479 -4.923 1.00 44.53 C ATOM 115 CG LYS A 101 7.800 -6.824 -5.391 1.00 54.52 C ATOM 116 CD LYS A 101 9.006 -6.663 -6.300 1.00 64.04 C ATOM 117 CE LYS A 101 10.189 -6.063 -5.556 1.00 42.50 C ATOM 118 NZ LYS A 101 11.398 -6.927 -5.647 1.00 45.31 N ATOM 0 H LYS A 101 4.759 -6.741 -5.511 1.00 24.52 H new ATOM 0 HA LYS A 101 5.807 -3.989 -5.431 1.00 74.32 H new ATOM 0 HB2 LYS A 101 8.038 -4.721 -5.083 1.00 44.53 H new ATOM 0 HB3 LYS A 101 7.087 -5.524 -3.850 1.00 44.53 H new ATOM 0 HG2 LYS A 101 8.073 -7.429 -4.527 1.00 54.52 H new ATOM 0 HG3 LYS A 101 7.013 -7.361 -5.921 1.00 54.52 H new ATOM 0 HD2 LYS A 101 9.287 -7.634 -6.709 1.00 64.04 H new ATOM 0 HD3 LYS A 101 8.744 -6.025 -7.144 1.00 64.04 H new ATOM 0 HE2 LYS A 101 10.415 -5.079 -5.966 1.00 42.50 H new ATOM 0 HE3 LYS A 101 9.924 -5.919 -4.509 1.00 42.50 H new ATOM 0 HZ1 LYS A 101 12.182 -6.483 -5.127 1.00 45.31 H new ATOM 0 HZ2 LYS A 101 11.191 -7.858 -5.233 1.00 45.31 H new ATOM 0 HZ3 LYS A 101 11.667 -7.044 -6.645 1.00 45.31 H new ATOM 132 N PRO A 102 6.665 -4.204 -7.814 1.00 73.31 N ATOM 133 CA PRO A 102 6.873 -4.234 -9.265 1.00 1.22 C ATOM 134 C PRO A 102 7.981 -5.200 -9.672 1.00 15.31 C ATOM 135 O PRO A 102 9.024 -4.786 -10.176 1.00 51.41 O ATOM 136 CB PRO A 102 7.272 -2.793 -9.595 1.00 72.33 C ATOM 137 CG PRO A 102 7.855 -2.262 -8.331 1.00 73.23 C ATOM 138 CD PRO A 102 7.103 -2.933 -7.215 1.00 0.42 C ATOM 0 HA PRO A 102 5.986 -4.578 -9.797 1.00 1.22 H new ATOM 0 HB2 PRO A 102 7.996 -2.759 -10.409 1.00 72.33 H new ATOM 0 HB3 PRO A 102 6.410 -2.206 -9.910 1.00 72.33 H new ATOM 0 HG2 PRO A 102 8.921 -2.481 -8.270 1.00 73.23 H new ATOM 0 HG3 PRO A 102 7.749 -1.179 -8.277 1.00 73.23 H new ATOM 0 HD2 PRO A 102 7.738 -3.097 -6.344 1.00 0.42 H new ATOM 0 HD3 PRO A 102 6.256 -2.332 -6.883 1.00 0.42 H new ATOM 146 N ALA A 103 7.746 -6.489 -9.450 1.00 50.11 N ATOM 147 CA ALA A 103 8.723 -7.514 -9.796 1.00 50.34 C ATOM 148 C ALA A 103 8.356 -8.855 -9.172 1.00 20.53 C ATOM 149 O ALA A 103 8.732 -9.911 -9.680 1.00 62.11 O ATOM 150 CB ALA A 103 10.115 -7.087 -9.355 1.00 11.33 C ATOM 0 H ALA A 103 6.888 -6.848 -9.032 1.00 50.11 H new ATOM 0 HA ALA A 103 8.718 -7.634 -10.879 1.00 50.34 H new ATOM 0 HB1 ALA A 103 10.834 -7.862 -9.620 1.00 11.33 H new ATOM 0 HB2 ALA A 103 10.385 -6.156 -9.853 1.00 11.33 H new ATOM 0 HB3 ALA A 103 10.125 -6.937 -8.275 1.00 11.33 H new ATOM 156 N ALA A 104 7.620 -8.807 -8.066 1.00 50.32 N ATOM 157 CA ALA A 104 7.201 -10.019 -7.373 1.00 44.31 C ATOM 158 C ALA A 104 6.219 -9.698 -6.252 1.00 31.43 C ATOM 159 O ALA A 104 5.368 -8.820 -6.391 1.00 45.10 O ATOM 160 CB ALA A 104 8.412 -10.756 -6.822 1.00 25.44 C ATOM 0 H ALA A 104 7.302 -7.941 -7.631 1.00 50.32 H new ATOM 0 HA ALA A 104 6.694 -10.663 -8.091 1.00 44.31 H new ATOM 0 HB1 ALA A 104 8.085 -11.659 -6.307 1.00 25.44 H new ATOM 0 HB2 ALA A 104 9.077 -11.027 -7.642 1.00 25.44 H new ATOM 0 HB3 ALA A 104 8.943 -10.111 -6.122 1.00 25.44 H new ATOM 166 N ALA A 105 6.342 -10.417 -5.141 1.00 34.04 N ATOM 167 CA ALA A 105 5.465 -10.208 -3.995 1.00 10.11 C ATOM 168 C ALA A 105 6.248 -9.693 -2.792 1.00 15.03 C ATOM 169 O ALA A 105 6.751 -10.475 -1.986 1.00 64.02 O ATOM 170 CB ALA A 105 4.740 -11.498 -3.643 1.00 21.45 C ATOM 0 H ALA A 105 7.040 -11.149 -5.010 1.00 34.04 H new ATOM 0 HA ALA A 105 4.727 -9.453 -4.266 1.00 10.11 H new ATOM 0 HB1 ALA A 105 4.089 -11.327 -2.786 1.00 21.45 H new ATOM 0 HB2 ALA A 105 4.142 -11.823 -4.494 1.00 21.45 H new ATOM 0 HB3 ALA A 105 5.469 -12.270 -3.397 1.00 21.45 H new ATOM 176 N ALA A 106 6.346 -8.373 -2.677 1.00 12.44 N ATOM 177 CA ALA A 106 7.066 -7.754 -1.571 1.00 1.31 C ATOM 178 C ALA A 106 6.483 -6.386 -1.233 1.00 12.21 C ATOM 179 O ALA A 106 7.052 -5.352 -1.586 1.00 32.41 O ATOM 180 CB ALA A 106 8.545 -7.631 -1.907 1.00 52.53 C ATOM 0 H ALA A 106 5.936 -7.711 -3.336 1.00 12.44 H new ATOM 0 HA ALA A 106 6.955 -8.393 -0.695 1.00 1.31 H new ATOM 0 HB1 ALA A 106 9.070 -7.167 -1.072 1.00 52.53 H new ATOM 0 HB2 ALA A 106 8.960 -8.622 -2.091 1.00 52.53 H new ATOM 0 HB3 ALA A 106 8.666 -7.016 -2.799 1.00 52.53 H new ATOM 186 N CYS A 107 5.344 -6.386 -0.548 1.00 23.22 N ATOM 187 CA CYS A 107 4.682 -5.146 -0.163 1.00 5.42 C ATOM 188 C CYS A 107 5.652 -4.213 0.558 1.00 33.11 C ATOM 189 O CYS A 107 6.738 -4.624 0.967 1.00 61.11 O ATOM 190 CB CYS A 107 3.480 -5.442 0.735 1.00 13.01 C ATOM 191 SG CYS A 107 2.206 -6.483 -0.048 1.00 22.23 S ATOM 0 H CYS A 107 4.860 -7.232 -0.248 1.00 23.22 H new ATOM 0 HA CYS A 107 4.336 -4.652 -1.071 1.00 5.42 H new ATOM 0 HB2 CYS A 107 3.830 -5.935 1.642 1.00 13.01 H new ATOM 0 HB3 CYS A 107 3.027 -4.499 1.040 1.00 13.01 H new ATOM 196 N CYS A 108 5.251 -2.955 0.711 1.00 71.42 N ATOM 197 CA CYS A 108 6.082 -1.963 1.382 1.00 63.43 C ATOM 198 C CYS A 108 5.321 -1.300 2.526 1.00 62.01 C ATOM 199 O CYS A 108 5.922 -0.807 3.481 1.00 54.42 O ATOM 200 CB CYS A 108 6.552 -0.902 0.384 1.00 20.54 C ATOM 201 SG CYS A 108 6.477 -1.434 -1.357 1.00 11.54 S ATOM 0 H CYS A 108 4.355 -2.599 0.379 1.00 71.42 H new ATOM 0 HA CYS A 108 6.952 -2.474 1.796 1.00 63.43 H new ATOM 0 HB2 CYS A 108 5.941 -0.008 0.506 1.00 20.54 H new ATOM 0 HB3 CYS A 108 7.578 -0.622 0.623 1.00 20.54 H new ATOM 206 N ASP A 109 3.997 -1.293 2.422 1.00 11.32 N ATOM 207 CA ASP A 109 3.153 -0.692 3.448 1.00 11.43 C ATOM 208 C ASP A 109 3.560 -1.173 4.837 1.00 3.35 C ATOM 209 O ASP A 109 3.693 -2.370 5.092 1.00 4.24 O ATOM 210 CB ASP A 109 1.683 -1.026 3.190 1.00 11.11 C ATOM 211 CG ASP A 109 0.776 0.177 3.365 1.00 23.50 C ATOM 212 OD1 ASP A 109 0.682 0.990 2.422 1.00 34.33 O ATOM 213 OD2 ASP A 109 0.162 0.305 4.445 1.00 21.10 O ATOM 0 H ASP A 109 3.485 -1.697 1.638 1.00 11.32 H new ATOM 0 HA ASP A 109 3.285 0.389 3.404 1.00 11.43 H new ATOM 0 HB2 ASP A 109 1.574 -1.415 2.178 1.00 11.11 H new ATOM 0 HB3 ASP A 109 1.368 -1.817 3.871 1.00 11.11 H new ATOM 218 N PRO A 110 3.765 -0.219 5.758 1.00 15.21 N ATOM 219 CA PRO A 110 4.160 -0.521 7.137 1.00 64.02 C ATOM 220 C PRO A 110 3.039 -1.184 7.930 1.00 42.41 C ATOM 221 O PRO A 110 3.250 -2.200 8.590 1.00 24.24 O ATOM 222 CB PRO A 110 4.488 0.855 7.722 1.00 40.15 C ATOM 223 CG PRO A 110 3.687 1.813 6.908 1.00 25.31 C ATOM 224 CD PRO A 110 3.624 1.228 5.524 1.00 1.31 C ATOM 0 HA PRO A 110 4.991 -1.225 7.177 1.00 64.02 H new ATOM 0 HB2 PRO A 110 4.220 0.911 8.777 1.00 40.15 H new ATOM 0 HB3 PRO A 110 5.554 1.071 7.652 1.00 40.15 H new ATOM 0 HG2 PRO A 110 2.688 1.939 7.325 1.00 25.31 H new ATOM 0 HG3 PRO A 110 4.153 2.798 6.894 1.00 25.31 H new ATOM 0 HD2 PRO A 110 2.682 1.465 5.030 1.00 1.31 H new ATOM 0 HD3 PRO A 110 4.422 1.612 4.889 1.00 1.31 H new ATOM 232 N ALA A 111 1.847 -0.601 7.859 1.00 33.25 N ATOM 233 CA ALA A 111 0.692 -1.137 8.569 1.00 33.10 C ATOM 234 C ALA A 111 0.267 -2.482 7.990 1.00 61.23 C ATOM 235 O ALA A 111 -0.219 -3.353 8.710 1.00 31.32 O ATOM 236 CB ALA A 111 -0.464 -0.149 8.517 1.00 34.33 C ATOM 0 H ALA A 111 1.656 0.242 7.317 1.00 33.25 H new ATOM 0 HA ALA A 111 0.976 -1.293 9.610 1.00 33.10 H new ATOM 0 HB1 ALA A 111 -1.320 -0.562 9.051 1.00 34.33 H new ATOM 0 HB2 ALA A 111 -0.163 0.789 8.984 1.00 34.33 H new ATOM 0 HB3 ALA A 111 -0.739 0.035 7.478 1.00 34.33 H new ATOM 242 N ALA A 112 0.453 -2.644 6.684 1.00 65.22 N ATOM 243 CA ALA A 112 0.091 -3.884 6.008 1.00 12.14 C ATOM 244 C ALA A 112 1.273 -4.845 5.953 1.00 64.03 C ATOM 245 O ALA A 112 2.415 -4.454 6.193 1.00 45.55 O ATOM 246 CB ALA A 112 -0.420 -3.591 4.606 1.00 50.35 C ATOM 0 H ALA A 112 0.852 -1.932 6.073 1.00 65.22 H new ATOM 0 HA ALA A 112 -0.705 -4.362 6.580 1.00 12.14 H new ATOM 0 HB1 ALA A 112 -0.687 -4.526 4.113 1.00 50.35 H new ATOM 0 HB2 ALA A 112 -1.299 -2.949 4.666 1.00 50.35 H new ATOM 0 HB3 ALA A 112 0.359 -3.088 4.033 1.00 50.35 H new ATOM 252 N SER A 113 0.992 -6.105 5.636 1.00 52.24 N ATOM 253 CA SER A 113 2.032 -7.123 5.553 1.00 23.11 C ATOM 254 C SER A 113 1.573 -8.301 4.698 1.00 4.43 C ATOM 255 O SER A 113 0.627 -9.006 5.049 1.00 21.11 O ATOM 256 CB SER A 113 2.410 -7.611 6.953 1.00 60.10 C ATOM 257 OG SER A 113 2.555 -6.524 7.850 1.00 11.12 O ATOM 0 H SER A 113 0.052 -6.445 5.432 1.00 52.24 H new ATOM 0 HA SER A 113 2.908 -6.675 5.083 1.00 23.11 H new ATOM 0 HB2 SER A 113 1.644 -8.292 7.323 1.00 60.10 H new ATOM 0 HB3 SER A 113 3.342 -8.174 6.906 1.00 60.10 H new ATOM 0 HG SER A 113 2.869 -5.735 7.360 1.00 11.12 H new ATOM 263 N CYS A 114 2.251 -8.507 3.574 1.00 11.10 N ATOM 264 CA CYS A 114 1.915 -9.598 2.667 1.00 14.41 C ATOM 265 C CYS A 114 2.019 -10.945 3.375 1.00 65.52 C ATOM 266 O CYS A 114 2.204 -11.007 4.591 1.00 61.55 O ATOM 267 CB CYS A 114 2.837 -9.577 1.447 1.00 41.23 C ATOM 268 SG CYS A 114 2.615 -8.123 0.371 1.00 34.41 S ATOM 0 H CYS A 114 3.037 -7.932 3.269 1.00 11.10 H new ATOM 0 HA CYS A 114 0.885 -9.460 2.337 1.00 14.41 H new ATOM 0 HB2 CYS A 114 3.872 -9.609 1.787 1.00 41.23 H new ATOM 0 HB3 CYS A 114 2.666 -10.479 0.860 1.00 41.23 H new ATOM 273 N TYR A 115 1.901 -12.022 2.606 1.00 53.24 N ATOM 274 CA TYR A 115 1.980 -13.369 3.158 1.00 11.23 C ATOM 275 C TYR A 115 2.884 -14.255 2.307 1.00 54.15 C ATOM 276 O TYR A 115 2.589 -14.526 1.142 1.00 11.20 O ATOM 277 CB TYR A 115 0.584 -13.987 3.253 1.00 12.42 C ATOM 278 CG TYR A 115 0.585 -15.411 3.759 1.00 23.51 C ATOM 279 CD1 TYR A 115 0.841 -16.474 2.901 1.00 4.04 C ATOM 280 CD2 TYR A 115 0.332 -15.695 5.096 1.00 54.14 C ATOM 281 CE1 TYR A 115 0.843 -17.777 3.359 1.00 31.33 C ATOM 282 CE2 TYR A 115 0.333 -16.995 5.563 1.00 74.13 C ATOM 283 CZ TYR A 115 0.588 -18.033 4.691 1.00 43.34 C ATOM 284 OH TYR A 115 0.590 -19.329 5.151 1.00 64.50 O ATOM 0 H TYR A 115 1.750 -11.988 1.598 1.00 53.24 H new ATOM 0 HA TYR A 115 2.408 -13.299 4.158 1.00 11.23 H new ATOM 0 HB2 TYR A 115 -0.030 -13.376 3.914 1.00 12.42 H new ATOM 0 HB3 TYR A 115 0.116 -13.960 2.269 1.00 12.42 H new ATOM 0 HD1 TYR A 115 1.042 -16.278 1.858 1.00 4.04 H new ATOM 0 HD2 TYR A 115 0.131 -14.885 5.782 1.00 54.14 H new ATOM 0 HE1 TYR A 115 1.043 -18.591 2.678 1.00 31.33 H new ATOM 0 HE2 TYR A 115 0.135 -17.198 6.605 1.00 74.13 H new ATOM 0 HH TYR A 115 0.394 -19.336 6.111 1.00 64.50 H new ATOM 294 N CYS A 116 3.986 -14.704 2.896 1.00 22.53 N ATOM 295 CA CYS A 116 4.935 -15.560 2.194 1.00 31.54 C ATOM 296 C CYS A 116 4.363 -16.962 2.000 1.00 13.31 C ATOM 297 O CYS A 116 4.045 -17.653 2.968 1.00 73.12 O ATOM 298 CB CYS A 116 6.253 -15.638 2.968 1.00 74.52 C ATOM 299 SG CYS A 116 6.984 -14.016 3.356 1.00 42.21 S ATOM 0 H CYS A 116 4.245 -14.489 3.859 1.00 22.53 H new ATOM 0 HA CYS A 116 5.122 -15.124 1.213 1.00 31.54 H new ATOM 0 HB2 CYS A 116 6.084 -16.180 3.898 1.00 74.52 H new ATOM 0 HB3 CYS A 116 6.970 -16.218 2.387 1.00 74.52 H new ATOM 304 N ARG A 117 4.235 -17.374 0.743 1.00 1.30 N ATOM 305 CA ARG A 117 3.701 -18.691 0.421 1.00 33.44 C ATOM 306 C ARG A 117 4.817 -19.642 -0.001 1.00 72.33 C ATOM 307 O ARG A 117 4.736 -20.850 0.223 1.00 74.22 O ATOM 308 CB ARG A 117 2.658 -18.584 -0.693 1.00 21.41 C ATOM 309 CG ARG A 117 2.595 -17.209 -1.338 1.00 34.44 C ATOM 310 CD ARG A 117 3.703 -17.023 -2.362 1.00 52.21 C ATOM 311 NE ARG A 117 3.291 -17.447 -3.697 1.00 53.45 N ATOM 312 CZ ARG A 117 2.384 -16.804 -4.425 1.00 41.13 C ATOM 313 NH1 ARG A 117 1.799 -15.714 -3.949 1.00 54.34 N ATOM 314 NH2 ARG A 117 2.062 -17.251 -5.632 1.00 60.43 N ATOM 0 H ARG A 117 4.494 -16.814 -0.069 1.00 1.30 H new ATOM 0 HA ARG A 117 3.226 -19.091 1.316 1.00 33.44 H new ATOM 0 HB2 ARG A 117 2.880 -19.326 -1.460 1.00 21.41 H new ATOM 0 HB3 ARG A 117 1.677 -18.830 -0.286 1.00 21.41 H new ATOM 0 HG2 ARG A 117 1.626 -17.076 -1.820 1.00 34.44 H new ATOM 0 HG3 ARG A 117 2.676 -16.441 -0.569 1.00 34.44 H new ATOM 0 HD2 ARG A 117 3.999 -15.974 -2.390 1.00 52.21 H new ATOM 0 HD3 ARG A 117 4.580 -17.593 -2.055 1.00 52.21 H new ATOM 0 HE ARG A 117 3.723 -18.282 -4.092 1.00 53.45 H new ATOM 0 HH11 ARG A 117 2.045 -15.367 -3.022 1.00 54.34 H new ATOM 0 HH12 ARG A 117 1.103 -15.222 -4.510 1.00 54.34 H new ATOM 0 HH21 ARG A 117 2.511 -18.089 -6.002 1.00 60.43 H new ATOM 0 HH22 ARG A 117 1.366 -16.757 -6.190 1.00 60.43 H new ATOM 328 N PHE A 118 5.858 -19.089 -0.614 1.00 71.14 N ATOM 329 CA PHE A 118 6.990 -19.888 -1.070 1.00 52.30 C ATOM 330 C PHE A 118 6.732 -20.450 -2.465 1.00 44.52 C ATOM 331 O PHE A 118 7.651 -20.573 -3.276 1.00 74.10 O ATOM 332 CB PHE A 118 7.262 -21.031 -0.090 1.00 2.41 C ATOM 333 CG PHE A 118 8.709 -21.430 -0.022 1.00 14.13 C ATOM 334 CD1 PHE A 118 9.678 -20.511 0.347 1.00 51.14 C ATOM 335 CD2 PHE A 118 9.099 -22.724 -0.325 1.00 73.23 C ATOM 336 CE1 PHE A 118 11.010 -20.876 0.409 1.00 15.44 C ATOM 337 CE2 PHE A 118 10.429 -23.095 -0.264 1.00 11.21 C ATOM 338 CZ PHE A 118 11.385 -22.169 0.105 1.00 24.40 C ATOM 0 H PHE A 118 5.942 -18.091 -0.807 1.00 71.14 H new ATOM 0 HA PHE A 118 7.866 -19.240 -1.114 1.00 52.30 H new ATOM 0 HB2 PHE A 118 6.928 -20.734 0.904 1.00 2.41 H new ATOM 0 HB3 PHE A 118 6.668 -21.897 -0.380 1.00 2.41 H new ATOM 0 HD1 PHE A 118 9.390 -19.499 0.589 1.00 51.14 H new ATOM 0 HD2 PHE A 118 8.355 -23.452 -0.612 1.00 73.23 H new ATOM 0 HE1 PHE A 118 11.757 -20.150 0.695 1.00 15.44 H new ATOM 0 HE2 PHE A 118 10.720 -24.107 -0.504 1.00 11.21 H new ATOM 0 HZ PHE A 118 12.425 -22.456 0.156 1.00 24.40 H new ATOM 348 N PHE A 119 5.477 -20.789 -2.737 1.00 52.04 N ATOM 349 CA PHE A 119 5.097 -21.339 -4.033 1.00 65.44 C ATOM 350 C PHE A 119 5.755 -20.560 -5.169 1.00 32.13 C ATOM 351 O PHE A 119 6.171 -21.138 -6.173 1.00 2.01 O ATOM 352 CB PHE A 119 3.576 -21.314 -4.196 1.00 63.54 C ATOM 353 CG PHE A 119 3.043 -22.453 -5.017 1.00 74.53 C ATOM 354 CD1 PHE A 119 2.874 -23.709 -4.457 1.00 24.40 C ATOM 355 CD2 PHE A 119 2.710 -22.268 -6.349 1.00 73.35 C ATOM 356 CE1 PHE A 119 2.383 -24.760 -5.209 1.00 42.34 C ATOM 357 CE2 PHE A 119 2.218 -23.315 -7.107 1.00 13.53 C ATOM 358 CZ PHE A 119 2.055 -24.562 -6.536 1.00 64.04 C ATOM 0 H PHE A 119 4.705 -20.693 -2.077 1.00 52.04 H new ATOM 0 HA PHE A 119 5.443 -22.372 -4.076 1.00 65.44 H new ATOM 0 HB2 PHE A 119 3.112 -21.339 -3.210 1.00 63.54 H new ATOM 0 HB3 PHE A 119 3.284 -20.373 -4.662 1.00 63.54 H new ATOM 0 HD1 PHE A 119 3.129 -23.869 -3.420 1.00 24.40 H new ATOM 0 HD2 PHE A 119 2.836 -21.295 -6.801 1.00 73.35 H new ATOM 0 HE1 PHE A 119 2.256 -25.734 -4.760 1.00 42.34 H new ATOM 0 HE2 PHE A 119 1.962 -23.158 -8.144 1.00 13.53 H new ATOM 0 HZ PHE A 119 1.672 -25.381 -7.126 1.00 64.04 H new ATOM 368 N ARG A 120 5.843 -19.245 -5.002 1.00 5.44 N ATOM 369 CA ARG A 120 6.448 -18.385 -6.012 1.00 70.12 C ATOM 370 C ARG A 120 7.719 -17.730 -5.479 1.00 52.11 C ATOM 371 O ARG A 120 8.434 -17.050 -6.215 1.00 22.12 O ATOM 372 CB ARG A 120 5.455 -17.310 -6.458 1.00 3.23 C ATOM 373 CG ARG A 120 5.479 -16.062 -5.590 1.00 41.12 C ATOM 374 CD ARG A 120 6.314 -14.960 -6.223 1.00 4.35 C ATOM 375 NE ARG A 120 5.562 -13.717 -6.366 1.00 54.52 N ATOM 376 CZ ARG A 120 4.566 -13.556 -7.231 1.00 43.12 C ATOM 377 NH1 ARG A 120 4.206 -14.555 -8.025 1.00 13.30 N ATOM 378 NH2 ARG A 120 3.929 -12.394 -7.303 1.00 20.21 N ATOM 0 H ARG A 120 5.503 -18.751 -4.177 1.00 5.44 H new ATOM 0 HA ARG A 120 6.712 -19.004 -6.869 1.00 70.12 H new ATOM 0 HB2 ARG A 120 5.674 -17.030 -7.488 1.00 3.23 H new ATOM 0 HB3 ARG A 120 4.449 -17.730 -6.448 1.00 3.23 H new ATOM 0 HG2 ARG A 120 4.461 -15.705 -5.435 1.00 41.12 H new ATOM 0 HG3 ARG A 120 5.883 -16.308 -4.608 1.00 41.12 H new ATOM 0 HD2 ARG A 120 7.199 -14.780 -5.613 1.00 4.35 H new ATOM 0 HD3 ARG A 120 6.663 -15.287 -7.202 1.00 4.35 H new ATOM 0 HE ARG A 120 5.815 -12.929 -5.770 1.00 54.52 H new ATOM 0 HH11 ARG A 120 4.694 -15.449 -7.973 1.00 13.30 H new ATOM 0 HH12 ARG A 120 3.441 -14.429 -8.688 1.00 13.30 H new ATOM 0 HH21 ARG A 120 4.204 -11.623 -6.694 1.00 20.21 H new ATOM 0 HH22 ARG A 120 3.165 -12.272 -7.967 1.00 20.21 H new ATOM 392 N SER A 121 7.993 -17.939 -4.195 1.00 74.14 N ATOM 393 CA SER A 121 9.174 -17.365 -3.562 1.00 64.55 C ATOM 394 C SER A 121 8.972 -15.880 -3.280 1.00 3.10 C ATOM 395 O SER A 121 9.757 -15.041 -3.721 1.00 53.43 O ATOM 396 CB SER A 121 10.403 -17.564 -4.452 1.00 72.54 C ATOM 397 OG SER A 121 11.581 -17.686 -3.675 1.00 44.11 O ATOM 0 H SER A 121 7.413 -18.502 -3.573 1.00 74.14 H new ATOM 0 HA SER A 121 9.333 -17.879 -2.614 1.00 64.55 H new ATOM 0 HB2 SER A 121 10.273 -18.457 -5.063 1.00 72.54 H new ATOM 0 HB3 SER A 121 10.501 -16.721 -5.136 1.00 72.54 H new ATOM 0 HG SER A 121 12.352 -17.814 -4.267 1.00 44.11 H new ATOM 403 N ALA A 122 7.914 -15.563 -2.541 1.00 61.20 N ATOM 404 CA ALA A 122 7.609 -14.180 -2.197 1.00 53.02 C ATOM 405 C ALA A 122 6.382 -14.096 -1.295 1.00 71.53 C ATOM 406 O ALA A 122 5.782 -15.115 -0.950 1.00 54.25 O ATOM 407 CB ALA A 122 7.395 -13.357 -3.459 1.00 64.22 C ATOM 0 H ALA A 122 7.254 -16.246 -2.169 1.00 61.20 H new ATOM 0 HA ALA A 122 8.459 -13.772 -1.650 1.00 53.02 H new ATOM 0 HB1 ALA A 122 7.168 -12.326 -3.187 1.00 64.22 H new ATOM 0 HB2 ALA A 122 8.299 -13.381 -4.067 1.00 64.22 H new ATOM 0 HB3 ALA A 122 6.564 -13.773 -4.028 1.00 64.22 H new ATOM 413 N CYS A 123 6.015 -12.877 -0.915 1.00 75.35 N ATOM 414 CA CYS A 123 4.860 -12.660 -0.052 1.00 71.14 C ATOM 415 C CYS A 123 3.836 -11.755 -0.731 1.00 72.23 C ATOM 416 O CYS A 123 4.096 -10.576 -0.971 1.00 10.23 O ATOM 417 CB CYS A 123 5.299 -12.044 1.277 1.00 4.32 C ATOM 418 SG CYS A 123 6.841 -12.745 1.948 1.00 2.41 S ATOM 0 H CYS A 123 6.501 -12.024 -1.191 1.00 75.35 H new ATOM 0 HA CYS A 123 4.394 -13.627 0.139 1.00 71.14 H new ATOM 0 HB2 CYS A 123 5.429 -10.970 1.142 1.00 4.32 H new ATOM 0 HB3 CYS A 123 4.502 -12.179 2.009 1.00 4.32 H new ATOM 423 N TYR A 124 2.671 -12.316 -1.038 1.00 43.44 N ATOM 424 CA TYR A 124 1.608 -11.561 -1.692 1.00 4.35 C ATOM 425 C TYR A 124 0.749 -10.830 -0.664 1.00 51.05 C ATOM 426 O TYR A 124 0.558 -11.307 0.455 1.00 51.52 O ATOM 427 CB TYR A 124 0.735 -12.493 -2.533 1.00 43.22 C ATOM 428 CG TYR A 124 -0.126 -13.424 -1.709 1.00 43.35 C ATOM 429 CD1 TYR A 124 0.409 -14.571 -1.136 1.00 41.11 C ATOM 430 CD2 TYR A 124 -1.474 -13.157 -1.505 1.00 42.24 C ATOM 431 CE1 TYR A 124 -0.374 -15.425 -0.383 1.00 43.24 C ATOM 432 CE2 TYR A 124 -2.264 -14.004 -0.753 1.00 23.21 C ATOM 433 CZ TYR A 124 -1.709 -15.137 -0.194 1.00 53.22 C ATOM 434 OH TYR A 124 -2.493 -15.984 0.555 1.00 72.22 O ATOM 0 H TYR A 124 2.439 -13.290 -0.845 1.00 43.44 H new ATOM 0 HA TYR A 124 2.071 -10.821 -2.345 1.00 4.35 H new ATOM 0 HB2 TYR A 124 0.093 -11.892 -3.177 1.00 43.22 H new ATOM 0 HB3 TYR A 124 1.375 -13.086 -3.186 1.00 43.22 H new ATOM 0 HD1 TYR A 124 1.455 -14.799 -1.282 1.00 41.11 H new ATOM 0 HD2 TYR A 124 -1.912 -12.272 -1.942 1.00 42.24 H new ATOM 0 HE1 TYR A 124 0.057 -16.313 0.055 1.00 43.24 H new ATOM 0 HE2 TYR A 124 -3.310 -13.781 -0.603 1.00 23.21 H new ATOM 0 HH TYR A 124 -3.408 -15.636 0.591 1.00 72.22 H new ATOM 444 N CYS A 125 0.232 -9.669 -1.054 1.00 32.52 N ATOM 445 CA CYS A 125 -0.608 -8.871 -0.169 1.00 40.24 C ATOM 446 C CYS A 125 -1.959 -9.544 0.052 1.00 74.00 C ATOM 447 O CYS A 125 -2.958 -9.173 -0.566 1.00 23.33 O ATOM 448 CB CYS A 125 -0.813 -7.471 -0.753 1.00 25.24 C ATOM 449 SG CYS A 125 0.333 -6.217 -0.094 1.00 55.31 S ATOM 0 H CYS A 125 0.380 -9.260 -1.977 1.00 32.52 H new ATOM 0 HA CYS A 125 -0.102 -8.787 0.793 1.00 40.24 H new ATOM 0 HB2 CYS A 125 -0.698 -7.520 -1.836 1.00 25.24 H new ATOM 0 HB3 CYS A 125 -1.836 -7.152 -0.555 1.00 25.24 H new ATOM 454 N ARG A 126 -1.983 -10.535 0.937 1.00 4.14 N ATOM 455 CA ARG A 126 -3.210 -11.261 1.240 1.00 54.42 C ATOM 456 C ARG A 126 -4.334 -10.297 1.611 1.00 22.24 C ATOM 457 O ARG A 126 -5.512 -10.600 1.423 1.00 3.51 O ATOM 458 CB ARG A 126 -2.975 -12.251 2.382 1.00 44.31 C ATOM 459 CG ARG A 126 -2.182 -11.667 3.540 1.00 14.13 C ATOM 460 CD ARG A 126 -2.570 -12.312 4.862 1.00 54.14 C ATOM 461 NE ARG A 126 -1.449 -12.364 5.795 1.00 24.53 N ATOM 462 CZ ARG A 126 -1.591 -12.519 7.107 1.00 62.41 C ATOM 463 NH1 ARG A 126 -2.800 -12.637 7.637 1.00 55.23 N ATOM 464 NH2 ARG A 126 -0.521 -12.558 7.891 1.00 13.44 N ATOM 0 H ARG A 126 -1.166 -10.854 1.457 1.00 4.14 H new ATOM 0 HA ARG A 126 -3.506 -11.812 0.347 1.00 54.42 H new ATOM 0 HB2 ARG A 126 -3.939 -12.601 2.752 1.00 44.31 H new ATOM 0 HB3 ARG A 126 -2.447 -13.122 1.994 1.00 44.31 H new ATOM 0 HG2 ARG A 126 -1.116 -11.811 3.362 1.00 14.13 H new ATOM 0 HG3 ARG A 126 -2.353 -10.592 3.594 1.00 14.13 H new ATOM 0 HD2 ARG A 126 -3.390 -11.752 5.312 1.00 54.14 H new ATOM 0 HD3 ARG A 126 -2.936 -13.322 4.679 1.00 54.14 H new ATOM 0 HE ARG A 126 -0.505 -12.277 5.419 1.00 24.53 H new ATOM 0 HH11 ARG A 126 -3.625 -12.609 7.037 1.00 55.23 H new ATOM 0 HH12 ARG A 126 -2.906 -12.756 8.645 1.00 55.23 H new ATOM 0 HH21 ARG A 126 0.411 -12.469 7.487 1.00 13.44 H new ATOM 0 HH22 ARG A 126 -0.631 -12.677 8.898 1.00 13.44 H new