USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 Set 1.1: A 106 CYS SG : rot -170:sc= -2.69! USER MOD Set 1.2: A 109 CYS SG : rot -85:sc= -15.2! USER MOD Set 1.3: A 122 HIS : no HE2:sc= -4.07! C(o=-36!,f=-43!) USER MOD Set 1.4: A 126 HIS : no HE2:sc= -14! C(o=-36!,f=-40!) USER MOD Single : A 110 THR OG1 : rot 180:sc= -0.0122 USER MOD Single : A 116 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 120 LYS NZ :NH3+ -156:sc= -0.224 (180deg=-0.783) USER MOD Single : A 123 TYR OH : rot 180:sc= 0 USER MOD Single : A 125 SER OG : rot -108:sc= 0.903 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 104 2.759 -5.710 -0.106 1.00 0.00 N ATOM 37 CA PHE A 104 2.104 -6.951 0.270 1.00 0.00 C ATOM 38 C PHE A 104 1.680 -6.925 1.739 1.00 0.00 C ATOM 39 O PHE A 104 2.521 -6.994 2.634 1.00 0.00 O ATOM 40 CB PHE A 104 3.124 -8.074 0.066 1.00 0.00 C ATOM 41 CG PHE A 104 3.764 -8.089 -1.323 1.00 0.00 C ATOM 42 CD1 PHE A 104 3.036 -8.479 -2.404 1.00 0.00 C ATOM 43 CD2 PHE A 104 5.061 -7.712 -1.478 1.00 0.00 C ATOM 44 CE1 PHE A 104 3.630 -8.494 -3.694 1.00 0.00 C ATOM 45 CE2 PHE A 104 5.656 -7.725 -2.768 1.00 0.00 C ATOM 46 CZ PHE A 104 4.927 -8.116 -3.848 1.00 0.00 C ATOM 0 HA PHE A 104 1.210 -7.098 -0.335 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.909 -7.978 0.816 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.634 -9.032 0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 104 2.005 -8.777 -2.281 1.00 0.00 H new ATOM 0 HD2 PHE A 104 5.639 -7.402 -0.620 1.00 0.00 H new ATOM 0 HE1 PHE A 104 3.052 -8.805 -4.552 1.00 0.00 H new ATOM 0 HE2 PHE A 104 6.686 -7.425 -2.891 1.00 0.00 H new ATOM 0 HZ PHE A 104 5.379 -8.126 -4.829 1.00 0.00 H new ATOM 56 N VAL A 105 0.374 -6.825 1.942 1.00 0.00 N ATOM 57 CA VAL A 105 -0.173 -6.788 3.288 1.00 0.00 C ATOM 58 C VAL A 105 -1.146 -7.954 3.470 1.00 0.00 C ATOM 59 O VAL A 105 -1.778 -8.396 2.511 1.00 0.00 O ATOM 60 CB VAL A 105 -0.816 -5.425 3.555 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.519 -5.408 4.913 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.219 -4.302 3.458 1.00 0.00 C ATOM 0 H VAL A 105 -0.321 -6.769 1.197 1.00 0.00 H new ATOM 0 HA VAL A 105 0.620 -6.908 4.026 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.569 -5.253 2.786 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.967 -4.428 5.078 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -2.297 -6.171 4.929 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.794 -5.613 5.701 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.264 -3.344 3.652 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.005 -4.467 4.194 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.654 -4.293 2.459 1.00 0.00 H new ATOM 72 N CYS A 106 -1.239 -8.419 4.707 1.00 0.00 N ATOM 73 CA CYS A 106 -2.125 -9.525 5.027 1.00 0.00 C ATOM 74 C CYS A 106 -3.429 -8.950 5.584 1.00 0.00 C ATOM 75 O CYS A 106 -3.409 -8.130 6.501 1.00 0.00 O ATOM 76 CB CYS A 106 -1.473 -10.508 6.001 1.00 0.00 C ATOM 77 SG CYS A 106 -2.641 -11.860 6.400 1.00 0.00 S ATOM 0 H CYS A 106 -0.715 -8.050 5.500 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.338 -10.097 4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.564 -10.919 5.562 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -1.180 -9.989 6.913 1.00 0.00 H new ATOM 0 HG CYS A 106 -2.161 -12.574 7.374 1.00 0.00 H new ATOM 82 N GLU A 107 -4.533 -9.404 5.006 1.00 0.00 N ATOM 83 CA GLU A 107 -5.843 -8.944 5.433 1.00 0.00 C ATOM 84 C GLU A 107 -6.256 -9.648 6.727 1.00 0.00 C ATOM 85 O GLU A 107 -7.371 -9.460 7.212 1.00 0.00 O ATOM 86 CB GLU A 107 -6.885 -9.162 4.335 1.00 0.00 C ATOM 87 CG GLU A 107 -6.495 -8.420 3.054 1.00 0.00 C ATOM 88 CD GLU A 107 -7.024 -6.983 3.072 1.00 0.00 C ATOM 89 OE1 GLU A 107 -7.781 -6.668 4.015 1.00 0.00 O ATOM 90 OE2 GLU A 107 -6.657 -6.233 2.142 1.00 0.00 O ATOM 0 H GLU A 107 -4.546 -10.085 4.247 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.785 -7.873 5.627 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.982 -10.228 4.127 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.859 -8.814 4.679 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.410 -8.411 2.950 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -6.894 -8.948 2.188 1.00 0.00 H new ATOM 97 N VAL A 108 -5.335 -10.444 7.251 1.00 0.00 N ATOM 98 CA VAL A 108 -5.590 -11.176 8.479 1.00 0.00 C ATOM 99 C VAL A 108 -4.891 -10.470 9.644 1.00 0.00 C ATOM 100 O VAL A 108 -5.548 -9.893 10.509 1.00 0.00 O ATOM 101 CB VAL A 108 -5.155 -12.635 8.319 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.147 -13.356 9.667 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.047 -13.365 7.313 1.00 0.00 C ATOM 0 H VAL A 108 -4.411 -10.598 6.847 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.657 -11.190 8.699 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.137 -12.640 7.931 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.834 -14.390 9.524 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.452 -12.857 10.343 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.149 -13.336 10.096 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.717 -14.399 7.218 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.080 -13.344 7.661 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.981 -12.872 6.343 1.00 0.00 H new ATOM 113 N CYS A 109 -3.569 -10.538 9.627 1.00 0.00 N ATOM 114 CA CYS A 109 -2.774 -9.913 10.671 1.00 0.00 C ATOM 115 C CYS A 109 -2.180 -8.618 10.111 1.00 0.00 C ATOM 116 O CYS A 109 -1.142 -8.153 10.580 1.00 0.00 O ATOM 117 CB CYS A 109 -1.691 -10.854 11.199 1.00 0.00 C ATOM 118 SG CYS A 109 -0.410 -11.118 9.919 1.00 0.00 S ATOM 0 H CYS A 109 -3.027 -11.016 8.907 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.410 -9.682 11.526 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.238 -10.433 12.097 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.134 -11.808 11.483 1.00 0.00 H new ATOM 0 HG CYS A 109 -0.787 -12.070 9.118 1.00 0.00 H new ATOM 123 N THR A 110 -2.864 -8.072 9.116 1.00 0.00 N ATOM 124 CA THR A 110 -2.418 -6.840 8.488 1.00 0.00 C ATOM 125 C THR A 110 -0.892 -6.821 8.377 1.00 0.00 C ATOM 126 O THR A 110 -0.280 -5.754 8.367 1.00 0.00 O ATOM 127 CB THR A 110 -2.984 -5.668 9.291 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.105 -5.555 10.407 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.343 -5.988 9.918 1.00 0.00 C ATOM 0 H THR A 110 -3.724 -8.461 8.729 1.00 0.00 H new ATOM 0 HA THR A 110 -2.788 -6.760 7.466 1.00 0.00 H new ATOM 0 HB THR A 110 -3.080 -4.797 8.642 1.00 0.00 H new ATOM 0 HG1 THR A 110 -2.398 -4.817 10.981 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.699 -5.122 10.476 1.00 0.00 H new ATOM 0 HG22 THR A 110 -5.058 -6.232 9.132 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.241 -6.838 10.593 1.00 0.00 H new ATOM 137 N ARG A 111 -0.321 -8.013 8.298 1.00 0.00 N ATOM 138 CA ARG A 111 1.122 -8.147 8.188 1.00 0.00 C ATOM 139 C ARG A 111 1.583 -7.775 6.778 1.00 0.00 C ATOM 140 O ARG A 111 0.917 -8.100 5.797 1.00 0.00 O ATOM 141 CB ARG A 111 1.568 -9.577 8.503 1.00 0.00 C ATOM 142 CG ARG A 111 2.177 -9.665 9.903 1.00 0.00 C ATOM 143 CD ARG A 111 3.688 -9.889 9.832 1.00 0.00 C ATOM 144 NE ARG A 111 4.393 -8.840 10.601 1.00 0.00 N ATOM 145 CZ ARG A 111 5.726 -8.767 10.725 1.00 0.00 C ATOM 146 NH1 ARG A 111 6.463 -9.885 10.700 1.00 0.00 N ATOM 147 NH2 ARG A 111 6.320 -7.575 10.876 1.00 0.00 N ATOM 0 H ARG A 111 -0.831 -8.896 8.308 1.00 0.00 H new ATOM 0 HA ARG A 111 1.574 -7.470 8.912 1.00 0.00 H new ATOM 0 HB2 ARG A 111 0.715 -10.252 8.430 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.298 -9.905 7.763 1.00 0.00 H new ATOM 0 HG2 ARG A 111 1.968 -8.747 10.453 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.711 -10.481 10.455 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.937 -10.873 10.230 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.018 -9.873 8.793 1.00 0.00 H new ATOM 0 HE ARG A 111 3.830 -8.128 11.066 1.00 0.00 H new ATOM 0 HH11 ARG A 111 6.010 -10.792 10.587 1.00 0.00 H new ATOM 0 HH12 ARG A 111 7.477 -9.830 10.794 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.758 -6.724 10.897 1.00 0.00 H new ATOM 0 HH22 ARG A 111 7.334 -7.519 10.970 1.00 0.00 H new ATOM 161 N ALA A 112 2.721 -7.097 6.722 1.00 0.00 N ATOM 162 CA ALA A 112 3.279 -6.677 5.448 1.00 0.00 C ATOM 163 C ALA A 112 4.555 -7.474 5.168 1.00 0.00 C ATOM 164 O ALA A 112 5.237 -7.906 6.095 1.00 0.00 O ATOM 165 CB ALA A 112 3.529 -5.167 5.474 1.00 0.00 C ATOM 0 H ALA A 112 3.271 -6.829 7.538 1.00 0.00 H new ATOM 0 HA ALA A 112 2.579 -6.878 4.637 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.948 -4.851 4.519 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.588 -4.645 5.648 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.230 -4.928 6.274 1.00 0.00 H new ATOM 171 N PHE A 113 4.837 -7.645 3.885 1.00 0.00 N ATOM 172 CA PHE A 113 6.018 -8.383 3.470 1.00 0.00 C ATOM 173 C PHE A 113 6.650 -7.753 2.228 1.00 0.00 C ATOM 174 O PHE A 113 6.062 -6.869 1.607 1.00 0.00 O ATOM 175 CB PHE A 113 5.562 -9.804 3.131 1.00 0.00 C ATOM 176 CG PHE A 113 4.943 -10.558 4.310 1.00 0.00 C ATOM 177 CD1 PHE A 113 5.745 -11.165 5.225 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.591 -10.619 4.444 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.172 -11.865 6.318 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.018 -11.318 5.539 1.00 0.00 C ATOM 181 CZ PHE A 113 3.820 -11.927 6.453 1.00 0.00 C ATOM 0 H PHE A 113 4.268 -7.285 3.119 1.00 0.00 H new ATOM 0 HA PHE A 113 6.761 -8.374 4.267 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.834 -9.757 2.321 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.417 -10.370 2.760 1.00 0.00 H new ATOM 0 HD1 PHE A 113 6.819 -11.114 5.120 1.00 0.00 H new ATOM 0 HD2 PHE A 113 2.954 -10.136 3.718 1.00 0.00 H new ATOM 0 HE1 PHE A 113 5.810 -12.349 7.043 1.00 0.00 H new ATOM 0 HE2 PHE A 113 1.944 -11.366 5.646 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.384 -12.459 7.285 1.00 0.00 H new ATOM 191 N ALA A 114 7.842 -8.232 1.902 1.00 0.00 N ATOM 192 CA ALA A 114 8.561 -7.726 0.745 1.00 0.00 C ATOM 193 C ALA A 114 8.249 -8.605 -0.468 1.00 0.00 C ATOM 194 O ALA A 114 8.119 -8.105 -1.584 1.00 0.00 O ATOM 195 CB ALA A 114 10.058 -7.673 1.057 1.00 0.00 C ATOM 0 H ALA A 114 8.328 -8.965 2.419 1.00 0.00 H new ATOM 0 HA ALA A 114 8.241 -6.711 0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.597 -7.293 0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.229 -7.013 1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.415 -8.674 1.297 1.00 0.00 H new ATOM 201 N ARG A 115 8.136 -9.900 -0.208 1.00 0.00 N ATOM 202 CA ARG A 115 7.842 -10.852 -1.264 1.00 0.00 C ATOM 203 C ARG A 115 6.408 -11.367 -1.130 1.00 0.00 C ATOM 204 O ARG A 115 5.875 -11.451 -0.025 1.00 0.00 O ATOM 205 CB ARG A 115 8.808 -12.038 -1.222 1.00 0.00 C ATOM 206 CG ARG A 115 9.922 -11.875 -2.257 1.00 0.00 C ATOM 207 CD ARG A 115 10.330 -10.408 -2.399 1.00 0.00 C ATOM 208 NE ARG A 115 9.712 -9.825 -3.610 1.00 0.00 N ATOM 209 CZ ARG A 115 9.632 -10.455 -4.790 1.00 0.00 C ATOM 210 NH1 ARG A 115 10.674 -11.172 -5.238 1.00 0.00 N ATOM 211 NH2 ARG A 115 8.513 -10.371 -5.522 1.00 0.00 N ATOM 0 H ARG A 115 8.243 -10.311 0.719 1.00 0.00 H new ATOM 0 HA ARG A 115 7.959 -10.336 -2.217 1.00 0.00 H new ATOM 0 HB2 ARG A 115 9.242 -12.123 -0.226 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.263 -12.963 -1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.787 -12.469 -1.962 1.00 0.00 H new ATOM 0 HG3 ARG A 115 9.586 -12.257 -3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.019 -9.849 -1.517 1.00 0.00 H new ATOM 0 HD3 ARG A 115 11.415 -10.328 -2.460 1.00 0.00 H new ATOM 0 HE ARG A 115 9.322 -8.885 -3.543 1.00 0.00 H new ATOM 0 HH11 ARG A 115 11.526 -11.237 -4.681 1.00 0.00 H new ATOM 0 HH12 ARG A 115 10.614 -11.652 -6.136 1.00 0.00 H new ATOM 0 HH21 ARG A 115 7.720 -9.827 -5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 115 8.454 -10.851 -6.420 1.00 0.00 H new ATOM 225 N GLN A 116 5.822 -11.699 -2.272 1.00 0.00 N ATOM 226 CA GLN A 116 4.460 -12.203 -2.296 1.00 0.00 C ATOM 227 C GLN A 116 4.390 -13.575 -1.623 1.00 0.00 C ATOM 228 O GLN A 116 3.413 -13.887 -0.942 1.00 0.00 O ATOM 229 CB GLN A 116 3.925 -12.267 -3.728 1.00 0.00 C ATOM 230 CG GLN A 116 3.194 -10.975 -4.098 1.00 0.00 C ATOM 231 CD GLN A 116 1.982 -11.266 -4.986 1.00 0.00 C ATOM 232 OE1 GLN A 116 0.845 -11.289 -4.541 1.00 0.00 O ATOM 233 NE2 GLN A 116 2.285 -11.486 -6.261 1.00 0.00 N ATOM 0 H GLN A 116 6.267 -11.628 -3.187 1.00 0.00 H new ATOM 0 HA GLN A 116 3.828 -11.513 -1.737 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.750 -12.434 -4.421 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.247 -13.114 -3.829 1.00 0.00 H new ATOM 0 HG2 GLN A 116 2.871 -10.463 -3.191 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.877 -10.302 -4.617 1.00 0.00 H new ATOM 0 HE21 GLN A 116 3.257 -11.452 -6.567 1.00 0.00 H new ATOM 0 HE22 GLN A 116 1.545 -11.689 -6.933 1.00 0.00 H new ATOM 242 N GLU A 117 5.438 -14.357 -1.834 1.00 0.00 N ATOM 243 CA GLU A 117 5.507 -15.688 -1.257 1.00 0.00 C ATOM 244 C GLU A 117 5.467 -15.607 0.271 1.00 0.00 C ATOM 245 O GLU A 117 4.838 -16.438 0.924 1.00 0.00 O ATOM 246 CB GLU A 117 6.759 -16.429 -1.733 1.00 0.00 C ATOM 247 CG GLU A 117 7.277 -17.381 -0.653 1.00 0.00 C ATOM 248 CD GLU A 117 8.018 -18.565 -1.276 1.00 0.00 C ATOM 249 OE1 GLU A 117 7.326 -19.423 -1.862 1.00 0.00 O ATOM 250 OE2 GLU A 117 9.263 -18.584 -1.151 1.00 0.00 O ATOM 0 H GLU A 117 6.247 -14.094 -2.397 1.00 0.00 H new ATOM 0 HA GLU A 117 4.639 -16.254 -1.595 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.531 -16.991 -2.639 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.536 -15.709 -1.991 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.944 -16.844 0.021 1.00 0.00 H new ATOM 0 HG3 GLU A 117 6.443 -17.744 -0.053 1.00 0.00 H new ATOM 257 N ALA A 118 6.145 -14.597 0.796 1.00 0.00 N ATOM 258 CA ALA A 118 6.194 -14.396 2.233 1.00 0.00 C ATOM 259 C ALA A 118 4.772 -14.211 2.768 1.00 0.00 C ATOM 260 O ALA A 118 4.496 -14.521 3.926 1.00 0.00 O ATOM 261 CB ALA A 118 7.096 -13.201 2.552 1.00 0.00 C ATOM 0 H ALA A 118 6.665 -13.909 0.251 1.00 0.00 H new ATOM 0 HA ALA A 118 6.621 -15.269 2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 118 7.132 -13.050 3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 118 8.102 -13.394 2.178 1.00 0.00 H new ATOM 0 HB3 ALA A 118 6.697 -12.306 2.074 1.00 0.00 H new ATOM 267 N LEU A 119 3.909 -13.708 1.898 1.00 0.00 N ATOM 268 CA LEU A 119 2.523 -13.479 2.268 1.00 0.00 C ATOM 269 C LEU A 119 1.753 -14.798 2.187 1.00 0.00 C ATOM 270 O LEU A 119 1.338 -15.344 3.208 1.00 0.00 O ATOM 271 CB LEU A 119 1.918 -12.360 1.416 1.00 0.00 C ATOM 272 CG LEU A 119 0.391 -12.273 1.410 1.00 0.00 C ATOM 273 CD1 LEU A 119 -0.164 -12.267 2.837 1.00 0.00 C ATOM 274 CD2 LEU A 119 -0.086 -11.062 0.604 1.00 0.00 C ATOM 0 H LEU A 119 4.143 -13.453 0.938 1.00 0.00 H new ATOM 0 HA LEU A 119 2.457 -13.134 3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.315 -11.408 1.767 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.259 -12.488 0.389 1.00 0.00 H new ATOM 0 HG LEU A 119 0.000 -13.163 0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.252 -12.204 2.804 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.132 -13.184 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.233 -11.408 3.378 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.175 -11.023 0.616 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.314 -10.150 1.047 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.263 -11.149 -0.425 1.00 0.00 H new ATOM 286 N LYS A 120 1.584 -15.274 0.961 1.00 0.00 N ATOM 287 CA LYS A 120 0.872 -16.519 0.733 1.00 0.00 C ATOM 288 C LYS A 120 1.223 -17.514 1.841 1.00 0.00 C ATOM 289 O LYS A 120 0.348 -17.957 2.582 1.00 0.00 O ATOM 290 CB LYS A 120 1.150 -17.045 -0.677 1.00 0.00 C ATOM 291 CG LYS A 120 -0.101 -16.956 -1.553 1.00 0.00 C ATOM 292 CD LYS A 120 0.119 -17.656 -2.895 1.00 0.00 C ATOM 293 CE LYS A 120 -0.709 -18.940 -2.986 1.00 0.00 C ATOM 294 NZ LYS A 120 -0.504 -19.774 -1.781 1.00 0.00 N ATOM 0 H LYS A 120 1.928 -14.819 0.116 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.205 -16.356 0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.957 -16.470 -1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 120 1.487 -18.080 -0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 120 -0.945 -17.412 -1.035 1.00 0.00 H new ATOM 0 HG3 LYS A 120 -0.357 -15.910 -1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -0.154 -16.984 -3.709 1.00 0.00 H new ATOM 0 HD3 LYS A 120 1.176 -17.891 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -1.765 -18.692 -3.089 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -0.425 -19.501 -3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -0.714 -20.767 -2.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 0.484 -19.692 -1.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -1.137 -19.450 -1.022 1.00 0.00 H new ATOM 308 N ARG A 121 2.507 -17.835 1.919 1.00 0.00 N ATOM 309 CA ARG A 121 2.984 -18.768 2.924 1.00 0.00 C ATOM 310 C ARG A 121 2.474 -18.365 4.308 1.00 0.00 C ATOM 311 O ARG A 121 1.976 -19.203 5.059 1.00 0.00 O ATOM 312 CB ARG A 121 4.514 -18.818 2.947 1.00 0.00 C ATOM 313 CG ARG A 121 5.011 -20.090 3.636 1.00 0.00 C ATOM 314 CD ARG A 121 6.213 -20.680 2.897 1.00 0.00 C ATOM 315 NE ARG A 121 7.067 -21.436 3.841 1.00 0.00 N ATOM 316 CZ ARG A 121 6.602 -22.102 4.906 1.00 0.00 C ATOM 317 NH1 ARG A 121 5.302 -22.422 4.981 1.00 0.00 N ATOM 318 NH2 ARG A 121 7.435 -22.449 5.896 1.00 0.00 N ATOM 0 H ARG A 121 3.230 -17.465 1.302 1.00 0.00 H new ATOM 0 HA ARG A 121 2.603 -19.756 2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 121 4.898 -18.779 1.928 1.00 0.00 H new ATOM 0 HB3 ARG A 121 4.902 -17.943 3.468 1.00 0.00 H new ATOM 0 HG2 ARG A 121 5.287 -19.865 4.666 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.207 -20.825 3.675 1.00 0.00 H new ATOM 0 HD2 ARG A 121 5.872 -21.337 2.097 1.00 0.00 H new ATOM 0 HD3 ARG A 121 6.791 -19.882 2.430 1.00 0.00 H new ATOM 0 HE ARG A 121 8.072 -21.451 3.670 1.00 0.00 H new ATOM 0 HH11 ARG A 121 4.668 -22.158 4.227 1.00 0.00 H new ATOM 0 HH12 ARG A 121 4.948 -22.929 5.792 1.00 0.00 H new ATOM 0 HH21 ARG A 121 8.424 -22.206 5.839 1.00 0.00 H new ATOM 0 HH22 ARG A 121 7.080 -22.956 6.707 1.00 0.00 H new ATOM 332 N HIS A 122 2.614 -17.082 4.605 1.00 0.00 N ATOM 333 CA HIS A 122 2.172 -16.557 5.887 1.00 0.00 C ATOM 334 C HIS A 122 0.698 -16.905 6.103 1.00 0.00 C ATOM 335 O HIS A 122 0.317 -17.370 7.177 1.00 0.00 O ATOM 336 CB HIS A 122 2.448 -15.056 5.983 1.00 0.00 C ATOM 337 CG HIS A 122 1.595 -14.339 7.003 1.00 0.00 C ATOM 338 ND1 HIS A 122 2.008 -14.125 8.307 1.00 0.00 N ATOM 339 CD2 HIS A 122 0.351 -13.790 6.897 1.00 0.00 C ATOM 340 CE1 HIS A 122 1.047 -13.476 8.947 1.00 0.00 C ATOM 341 NE2 HIS A 122 0.021 -13.270 8.072 1.00 0.00 N ATOM 0 H HIS A 122 3.027 -16.390 3.980 1.00 0.00 H new ATOM 0 HA HIS A 122 2.741 -17.024 6.691 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.498 -14.905 6.232 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.284 -14.604 5.005 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.900 -14.417 8.707 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.261 -13.780 6.007 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.071 -13.164 9.981 1.00 0.00 H new ATOM 349 N TYR A 123 -0.091 -16.667 5.066 1.00 0.00 N ATOM 350 CA TYR A 123 -1.515 -16.949 5.130 1.00 0.00 C ATOM 351 C TYR A 123 -1.768 -18.407 5.516 1.00 0.00 C ATOM 352 O TYR A 123 -2.660 -18.696 6.314 1.00 0.00 O ATOM 353 CB TYR A 123 -2.057 -16.706 3.719 1.00 0.00 C ATOM 354 CG TYR A 123 -3.163 -15.652 3.650 1.00 0.00 C ATOM 355 CD1 TYR A 123 -4.438 -15.962 4.079 1.00 0.00 C ATOM 356 CD2 TYR A 123 -2.887 -14.392 3.160 1.00 0.00 C ATOM 357 CE1 TYR A 123 -5.480 -14.970 4.013 1.00 0.00 C ATOM 358 CE2 TYR A 123 -3.929 -13.401 3.095 1.00 0.00 C ATOM 359 CZ TYR A 123 -5.174 -13.738 3.525 1.00 0.00 C ATOM 360 OH TYR A 123 -6.159 -12.802 3.464 1.00 0.00 O ATOM 0 H TYR A 123 0.228 -16.282 4.177 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.998 -16.320 5.878 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.235 -16.398 3.073 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.440 -17.646 3.321 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.654 -16.948 4.464 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.889 -14.149 2.825 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.482 -15.199 4.344 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.726 -12.411 2.713 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.797 -11.969 3.096 1.00 0.00 H new ATOM 370 N ARG A 124 -0.968 -19.288 4.934 1.00 0.00 N ATOM 371 CA ARG A 124 -1.095 -20.709 5.207 1.00 0.00 C ATOM 372 C ARG A 124 -1.071 -20.964 6.716 1.00 0.00 C ATOM 373 O ARG A 124 -1.469 -22.033 7.175 1.00 0.00 O ATOM 374 CB ARG A 124 0.036 -21.500 4.547 1.00 0.00 C ATOM 375 CG ARG A 124 -0.496 -22.369 3.406 1.00 0.00 C ATOM 376 CD ARG A 124 -1.182 -23.626 3.947 1.00 0.00 C ATOM 377 NE ARG A 124 -0.172 -24.670 4.229 1.00 0.00 N ATOM 378 CZ ARG A 124 0.303 -25.524 3.311 1.00 0.00 C ATOM 379 NH1 ARG A 124 -0.534 -26.104 2.440 1.00 0.00 N ATOM 380 NH2 ARG A 124 1.613 -25.798 3.266 1.00 0.00 N ATOM 0 H ARG A 124 -0.229 -19.045 4.274 1.00 0.00 H new ATOM 0 HA ARG A 124 -2.047 -21.042 4.793 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.790 -20.812 4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 124 0.526 -22.129 5.290 1.00 0.00 H new ATOM 0 HG2 ARG A 124 -1.202 -21.795 2.806 1.00 0.00 H new ATOM 0 HG3 ARG A 124 0.325 -22.653 2.748 1.00 0.00 H new ATOM 0 HD2 ARG A 124 -1.734 -23.387 4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 124 -1.907 -23.996 3.222 1.00 0.00 H new ATOM 0 HE ARG A 124 0.185 -24.745 5.181 1.00 0.00 H new ATOM 0 HH11 ARG A 124 -1.532 -25.896 2.476 1.00 0.00 H new ATOM 0 HH12 ARG A 124 -0.173 -26.754 1.741 1.00 0.00 H new ATOM 0 HH21 ARG A 124 2.249 -25.357 3.930 1.00 0.00 H new ATOM 0 HH22 ARG A 124 1.974 -26.448 2.568 1.00 0.00 H new ATOM 394 N SER A 125 -0.603 -19.963 7.446 1.00 0.00 N ATOM 395 CA SER A 125 -0.522 -20.064 8.892 1.00 0.00 C ATOM 396 C SER A 125 -1.899 -19.811 9.512 1.00 0.00 C ATOM 397 O SER A 125 -2.291 -20.489 10.461 1.00 0.00 O ATOM 398 CB SER A 125 0.503 -19.080 9.459 1.00 0.00 C ATOM 399 OG SER A 125 -0.007 -17.750 9.512 1.00 0.00 O ATOM 0 H SER A 125 -0.276 -19.077 7.062 1.00 0.00 H new ATOM 0 HA SER A 125 -0.195 -21.072 9.145 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.794 -19.397 10.460 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.403 -19.099 8.844 1.00 0.00 H new ATOM 0 HG SER A 125 0.429 -17.205 8.824 1.00 0.00 H new ATOM 405 N HIS A 126 -2.594 -18.833 8.950 1.00 0.00 N ATOM 406 CA HIS A 126 -3.918 -18.482 9.436 1.00 0.00 C ATOM 407 C HIS A 126 -4.864 -19.671 9.253 1.00 0.00 C ATOM 408 O HIS A 126 -5.837 -19.813 9.991 1.00 0.00 O ATOM 409 CB HIS A 126 -4.428 -17.211 8.754 1.00 0.00 C ATOM 410 CG HIS A 126 -3.644 -15.968 9.109 1.00 0.00 C ATOM 411 ND1 HIS A 126 -3.237 -15.682 10.400 1.00 0.00 N ATOM 412 CD2 HIS A 126 -3.200 -14.943 8.328 1.00 0.00 C ATOM 413 CE1 HIS A 126 -2.578 -14.533 10.385 1.00 0.00 C ATOM 414 NE2 HIS A 126 -2.556 -14.076 9.100 1.00 0.00 N ATOM 0 H HIS A 126 -2.266 -18.273 8.163 1.00 0.00 H new ATOM 0 HA HIS A 126 -3.870 -18.260 10.502 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.396 -17.352 7.674 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.473 -17.059 9.025 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.414 -16.258 11.223 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -3.347 -14.852 7.262 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.136 -14.044 11.240 1.00 0.00 H new