USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 169 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 134 CYS SG : rot -166:sc= -1.97 USER MOD Set 1.2: A 137 CYS SG : rot -102:sc= -9.53! USER MOD Set 1.3: A 150 HIS : no HE2:sc= -4.23! C(o=-18!,f=-30!) USER MOD Set 1.4: A 155 HIS : no HE2:sc= -2.71 K(o=-18,f=-24!) USER MOD Single : A 132 TYR OH : rot 180:sc= 0 USER MOD Single : A 138 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 142 THR OG1 : rot 180:sc= 0 USER MOD Single : A 152 GLN : amide:sc= -0.283 X(o=-0.28,f=0) USER MOD Single : A 153 LYS NZ :NH3+ -154:sc= -0.324 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 132 4.055 2.532 5.289 1.00 0.00 N ATOM 34 CA TYR A 132 5.218 1.682 5.479 1.00 0.00 C ATOM 35 C TYR A 132 5.047 0.784 6.706 1.00 0.00 C ATOM 36 O TYR A 132 5.459 1.148 7.807 1.00 0.00 O ATOM 37 CB TYR A 132 6.399 2.626 5.713 1.00 0.00 C ATOM 38 CG TYR A 132 6.546 3.714 4.647 1.00 0.00 C ATOM 39 CD1 TYR A 132 7.018 3.391 3.391 1.00 0.00 C ATOM 40 CD2 TYR A 132 6.207 5.019 4.941 1.00 0.00 C ATOM 41 CE1 TYR A 132 7.157 4.414 2.388 1.00 0.00 C ATOM 42 CE2 TYR A 132 6.346 6.042 3.938 1.00 0.00 C ATOM 43 CZ TYR A 132 6.814 5.689 2.711 1.00 0.00 C ATOM 44 OH TYR A 132 6.945 6.656 1.763 1.00 0.00 O ATOM 0 HA TYR A 132 5.365 1.036 4.614 1.00 0.00 H new ATOM 0 HB2 TYR A 132 6.285 3.100 6.688 1.00 0.00 H new ATOM 0 HB3 TYR A 132 7.318 2.040 5.749 1.00 0.00 H new ATOM 0 HD1 TYR A 132 7.283 2.370 3.160 1.00 0.00 H new ATOM 0 HD2 TYR A 132 5.837 5.273 5.924 1.00 0.00 H new ATOM 0 HE1 TYR A 132 7.525 4.174 1.402 1.00 0.00 H new ATOM 0 HE2 TYR A 132 6.084 7.067 4.155 1.00 0.00 H new ATOM 0 HH TYR A 132 6.662 7.518 2.134 1.00 0.00 H new ATOM 54 N ALA A 133 4.438 -0.370 6.476 1.00 0.00 N ATOM 55 CA ALA A 133 4.208 -1.322 7.549 1.00 0.00 C ATOM 56 C ALA A 133 4.557 -2.729 7.061 1.00 0.00 C ATOM 57 O ALA A 133 3.956 -3.226 6.110 1.00 0.00 O ATOM 58 CB ALA A 133 2.758 -1.213 8.025 1.00 0.00 C ATOM 0 H ALA A 133 4.097 -0.667 5.562 1.00 0.00 H new ATOM 0 HA ALA A 133 4.849 -1.101 8.402 1.00 0.00 H new ATOM 0 HB1 ALA A 133 2.585 -1.927 8.830 1.00 0.00 H new ATOM 0 HB2 ALA A 133 2.569 -0.203 8.389 1.00 0.00 H new ATOM 0 HB3 ALA A 133 2.085 -1.431 7.196 1.00 0.00 H new ATOM 64 N CYS A 134 5.526 -3.330 7.734 1.00 0.00 N ATOM 65 CA CYS A 134 5.962 -4.671 7.381 1.00 0.00 C ATOM 66 C CYS A 134 4.818 -5.642 7.680 1.00 0.00 C ATOM 67 O CYS A 134 4.456 -5.843 8.838 1.00 0.00 O ATOM 68 CB CYS A 134 7.247 -5.059 8.115 1.00 0.00 C ATOM 69 SG CYS A 134 8.073 -6.440 7.243 1.00 0.00 S ATOM 0 H CYS A 134 6.022 -2.914 8.522 1.00 0.00 H new ATOM 0 HA CYS A 134 6.202 -4.711 6.319 1.00 0.00 H new ATOM 0 HB2 CYS A 134 7.917 -4.201 8.171 1.00 0.00 H new ATOM 0 HB3 CYS A 134 7.016 -5.351 9.140 1.00 0.00 H new ATOM 0 HG CYS A 134 8.979 -6.961 8.016 1.00 0.00 H new ATOM 74 N GLY A 135 4.282 -6.219 6.615 1.00 0.00 N ATOM 75 CA GLY A 135 3.186 -7.165 6.747 1.00 0.00 C ATOM 76 C GLY A 135 3.687 -8.513 7.271 1.00 0.00 C ATOM 77 O GLY A 135 2.911 -9.459 7.400 1.00 0.00 O ATOM 0 H GLY A 135 4.586 -6.050 5.656 1.00 0.00 H new ATOM 0 HA2 GLY A 135 2.434 -6.763 7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 135 2.702 -7.303 5.780 1.00 0.00 H new ATOM 81 N LEU A 136 4.979 -8.557 7.558 1.00 0.00 N ATOM 82 CA LEU A 136 5.592 -9.773 8.064 1.00 0.00 C ATOM 83 C LEU A 136 5.606 -9.734 9.594 1.00 0.00 C ATOM 84 O LEU A 136 4.969 -10.560 10.246 1.00 0.00 O ATOM 85 CB LEU A 136 6.975 -9.976 7.442 1.00 0.00 C ATOM 86 CG LEU A 136 7.003 -10.208 5.931 1.00 0.00 C ATOM 87 CD1 LEU A 136 7.746 -9.077 5.216 1.00 0.00 C ATOM 88 CD2 LEU A 136 7.591 -11.581 5.597 1.00 0.00 C ATOM 0 H LEU A 136 5.619 -7.770 7.450 1.00 0.00 H new ATOM 0 HA LEU A 136 5.006 -10.644 7.772 1.00 0.00 H new ATOM 0 HB2 LEU A 136 7.584 -9.101 7.666 1.00 0.00 H new ATOM 0 HB3 LEU A 136 7.449 -10.828 7.929 1.00 0.00 H new ATOM 0 HG LEU A 136 5.976 -10.200 5.566 1.00 0.00 H new ATOM 0 HD11 LEU A 136 7.751 -9.267 4.143 1.00 0.00 H new ATOM 0 HD12 LEU A 136 7.245 -8.130 5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.772 -9.028 5.581 1.00 0.00 H new ATOM 0 HD21 LEU A 136 7.599 -11.720 4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 136 8.610 -11.643 5.979 1.00 0.00 H new ATOM 0 HD23 LEU A 136 6.983 -12.359 6.058 1.00 0.00 H new ATOM 96 N CYS A 137 6.339 -8.764 10.123 1.00 0.00 N ATOM 97 CA CYS A 137 6.443 -8.607 11.563 1.00 0.00 C ATOM 98 C CYS A 137 5.314 -7.687 12.029 1.00 0.00 C ATOM 99 O CYS A 137 4.984 -7.654 13.214 1.00 0.00 O ATOM 100 CB CYS A 137 7.818 -8.077 11.976 1.00 0.00 C ATOM 101 SG CYS A 137 8.181 -6.519 11.086 1.00 0.00 S ATOM 0 H CYS A 137 6.866 -8.080 9.580 1.00 0.00 H new ATOM 0 HA CYS A 137 6.341 -9.579 12.046 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.842 -7.905 13.052 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.585 -8.819 11.754 1.00 0.00 H new ATOM 0 HG CYS A 137 9.008 -6.758 10.112 1.00 0.00 H new ATOM 106 N ASN A 138 4.752 -6.961 11.073 1.00 0.00 N ATOM 107 CA ASN A 138 3.666 -6.043 11.370 1.00 0.00 C ATOM 108 C ASN A 138 4.244 -4.665 11.697 1.00 0.00 C ATOM 109 O ASN A 138 3.517 -3.673 11.726 1.00 0.00 O ATOM 110 CB ASN A 138 2.860 -6.517 12.582 1.00 0.00 C ATOM 111 CG ASN A 138 1.418 -6.013 12.512 1.00 0.00 C ATOM 112 OD1 ASN A 138 0.618 -6.453 11.701 1.00 0.00 O ATOM 113 ND2 ASN A 138 1.130 -5.068 13.402 1.00 0.00 N ATOM 0 H ASN A 138 5.029 -6.990 10.092 1.00 0.00 H new ATOM 0 HA ASN A 138 3.014 -5.999 10.498 1.00 0.00 H new ATOM 0 HB2 ASN A 138 2.867 -7.606 12.624 1.00 0.00 H new ATOM 0 HB3 ASN A 138 3.330 -6.159 13.498 1.00 0.00 H new ATOM 0 HD21 ASN A 138 0.193 -4.666 13.434 1.00 0.00 H new ATOM 0 HD22 ASN A 138 1.846 -4.745 14.052 1.00 0.00 H new ATOM 119 N ARG A 139 5.548 -4.646 11.935 1.00 0.00 N ATOM 120 CA ARG A 139 6.232 -3.406 12.258 1.00 0.00 C ATOM 121 C ARG A 139 5.962 -2.354 11.180 1.00 0.00 C ATOM 122 O ARG A 139 5.672 -2.695 10.034 1.00 0.00 O ATOM 123 CB ARG A 139 7.742 -3.625 12.380 1.00 0.00 C ATOM 124 CG ARG A 139 8.079 -4.419 13.644 1.00 0.00 C ATOM 125 CD ARG A 139 9.300 -3.828 14.353 1.00 0.00 C ATOM 126 NE ARG A 139 10.441 -4.765 14.260 1.00 0.00 N ATOM 127 CZ ARG A 139 11.341 -4.952 15.236 1.00 0.00 C ATOM 128 NH1 ARG A 139 11.076 -5.803 16.237 1.00 0.00 N ATOM 129 NH2 ARG A 139 12.505 -4.289 15.210 1.00 0.00 N ATOM 0 H ARG A 139 6.148 -5.470 11.910 1.00 0.00 H new ATOM 0 HA ARG A 139 5.848 -3.056 13.216 1.00 0.00 H new ATOM 0 HB2 ARG A 139 8.108 -4.158 11.503 1.00 0.00 H new ATOM 0 HB3 ARG A 139 8.252 -2.662 12.404 1.00 0.00 H new ATOM 0 HG2 ARG A 139 7.224 -4.414 14.320 1.00 0.00 H new ATOM 0 HG3 ARG A 139 8.273 -5.459 13.383 1.00 0.00 H new ATOM 0 HD2 ARG A 139 9.566 -2.872 13.901 1.00 0.00 H new ATOM 0 HD3 ARG A 139 9.064 -3.632 15.399 1.00 0.00 H new ATOM 0 HE ARG A 139 10.550 -5.302 13.400 1.00 0.00 H new ATOM 0 HH11 ARG A 139 10.190 -6.308 16.256 1.00 0.00 H new ATOM 0 HH12 ARG A 139 11.760 -5.946 16.980 1.00 0.00 H new ATOM 0 HH21 ARG A 139 12.706 -3.642 14.448 1.00 0.00 H new ATOM 0 HH22 ARG A 139 13.190 -4.431 15.953 1.00 0.00 H new ATOM 141 N ALA A 140 6.069 -1.097 11.584 1.00 0.00 N ATOM 142 CA ALA A 140 5.840 0.007 10.667 1.00 0.00 C ATOM 143 C ALA A 140 6.826 1.134 10.977 1.00 0.00 C ATOM 144 O ALA A 140 7.030 1.484 12.138 1.00 0.00 O ATOM 145 CB ALA A 140 4.383 0.461 10.770 1.00 0.00 C ATOM 0 H ALA A 140 6.311 -0.818 12.535 1.00 0.00 H new ATOM 0 HA ALA A 140 6.012 -0.306 9.637 1.00 0.00 H new ATOM 0 HB1 ALA A 140 4.210 1.289 10.083 1.00 0.00 H new ATOM 0 HB2 ALA A 140 3.724 -0.368 10.512 1.00 0.00 H new ATOM 0 HB3 ALA A 140 4.174 0.786 11.789 1.00 0.00 H new ATOM 151 N PHE A 141 7.414 1.671 9.918 1.00 0.00 N ATOM 152 CA PHE A 141 8.374 2.752 10.062 1.00 0.00 C ATOM 153 C PHE A 141 7.906 4.004 9.315 1.00 0.00 C ATOM 154 O PHE A 141 6.970 3.943 8.521 1.00 0.00 O ATOM 155 CB PHE A 141 9.689 2.268 9.447 1.00 0.00 C ATOM 156 CG PHE A 141 10.179 0.929 10.004 1.00 0.00 C ATOM 157 CD1 PHE A 141 9.757 -0.235 9.443 1.00 0.00 C ATOM 158 CD2 PHE A 141 11.037 0.905 11.058 1.00 0.00 C ATOM 159 CE1 PHE A 141 10.212 -1.478 9.960 1.00 0.00 C ATOM 160 CE2 PHE A 141 11.493 -0.338 11.574 1.00 0.00 C ATOM 161 CZ PHE A 141 11.070 -1.503 11.014 1.00 0.00 C ATOM 0 H PHE A 141 7.244 1.377 8.956 1.00 0.00 H new ATOM 0 HA PHE A 141 8.488 3.010 11.115 1.00 0.00 H new ATOM 0 HB2 PHE A 141 9.562 2.177 8.368 1.00 0.00 H new ATOM 0 HB3 PHE A 141 10.457 3.023 9.615 1.00 0.00 H new ATOM 0 HD1 PHE A 141 9.076 -0.215 8.605 1.00 0.00 H new ATOM 0 HD2 PHE A 141 11.372 1.830 11.503 1.00 0.00 H new ATOM 0 HE1 PHE A 141 9.876 -2.403 9.515 1.00 0.00 H new ATOM 0 HE2 PHE A 141 12.175 -0.358 12.411 1.00 0.00 H new ATOM 0 HZ PHE A 141 11.416 -2.448 11.407 1.00 0.00 H new ATOM 171 N THR A 142 8.581 5.108 9.599 1.00 0.00 N ATOM 172 CA THR A 142 8.247 6.372 8.965 1.00 0.00 C ATOM 173 C THR A 142 8.791 6.412 7.536 1.00 0.00 C ATOM 174 O THR A 142 8.148 6.954 6.638 1.00 0.00 O ATOM 175 CB THR A 142 8.781 7.501 9.850 1.00 0.00 C ATOM 176 OG1 THR A 142 8.027 7.384 11.053 1.00 0.00 O ATOM 177 CG2 THR A 142 8.415 8.887 9.314 1.00 0.00 C ATOM 0 H THR A 142 9.357 5.154 10.259 1.00 0.00 H new ATOM 0 HA THR A 142 7.168 6.495 8.872 1.00 0.00 H new ATOM 0 HB THR A 142 9.865 7.418 9.931 1.00 0.00 H new ATOM 0 HG1 THR A 142 8.310 8.077 11.685 1.00 0.00 H new ATOM 0 HG21 THR A 142 8.817 9.652 9.978 1.00 0.00 H new ATOM 0 HG22 THR A 142 8.836 9.014 8.317 1.00 0.00 H new ATOM 0 HG23 THR A 142 7.330 8.983 9.265 1.00 0.00 H new ATOM 183 N ARG A 143 9.969 5.831 7.368 1.00 0.00 N ATOM 184 CA ARG A 143 10.607 5.793 6.063 1.00 0.00 C ATOM 185 C ARG A 143 10.542 4.379 5.482 1.00 0.00 C ATOM 186 O ARG A 143 10.289 3.417 6.205 1.00 0.00 O ATOM 187 CB ARG A 143 12.070 6.233 6.152 1.00 0.00 C ATOM 188 CG ARG A 143 12.246 7.344 7.189 1.00 0.00 C ATOM 189 CD ARG A 143 13.146 6.884 8.338 1.00 0.00 C ATOM 190 NE ARG A 143 14.405 7.661 8.338 1.00 0.00 N ATOM 191 CZ ARG A 143 14.523 8.900 8.834 1.00 0.00 C ATOM 192 NH1 ARG A 143 14.789 9.078 10.135 1.00 0.00 N ATOM 193 NH2 ARG A 143 14.375 9.961 8.030 1.00 0.00 N ATOM 0 H ARG A 143 10.499 5.382 8.115 1.00 0.00 H new ATOM 0 HA ARG A 143 10.071 6.483 5.411 1.00 0.00 H new ATOM 0 HB2 ARG A 143 12.694 5.380 6.418 1.00 0.00 H new ATOM 0 HB3 ARG A 143 12.408 6.584 5.177 1.00 0.00 H new ATOM 0 HG2 ARG A 143 12.678 8.225 6.714 1.00 0.00 H new ATOM 0 HG3 ARG A 143 11.272 7.639 7.580 1.00 0.00 H new ATOM 0 HD2 ARG A 143 12.630 7.013 9.289 1.00 0.00 H new ATOM 0 HD3 ARG A 143 13.365 5.821 8.236 1.00 0.00 H new ATOM 0 HE ARG A 143 15.235 7.226 7.935 1.00 0.00 H new ATOM 0 HH11 ARG A 143 14.902 8.270 10.748 1.00 0.00 H new ATOM 0 HH12 ARG A 143 14.879 10.021 10.513 1.00 0.00 H new ATOM 0 HH21 ARG A 143 14.172 9.826 7.040 1.00 0.00 H new ATOM 0 HH22 ARG A 143 14.465 10.904 8.408 1.00 0.00 H new ATOM 205 N ARG A 144 10.774 4.299 4.180 1.00 0.00 N ATOM 206 CA ARG A 144 10.746 3.018 3.492 1.00 0.00 C ATOM 207 C ARG A 144 12.038 2.245 3.756 1.00 0.00 C ATOM 208 O ARG A 144 12.005 1.044 4.025 1.00 0.00 O ATOM 209 CB ARG A 144 10.571 3.207 1.984 1.00 0.00 C ATOM 210 CG ARG A 144 9.772 2.052 1.376 1.00 0.00 C ATOM 211 CD ARG A 144 10.538 1.404 0.220 1.00 0.00 C ATOM 212 NE ARG A 144 10.585 -0.063 0.405 1.00 0.00 N ATOM 213 CZ ARG A 144 10.430 -0.951 -0.587 1.00 0.00 C ATOM 214 NH1 ARG A 144 10.817 -0.637 -1.832 1.00 0.00 N ATOM 215 NH2 ARG A 144 9.890 -2.150 -0.335 1.00 0.00 N ATOM 0 H ARG A 144 10.982 5.099 3.583 1.00 0.00 H new ATOM 0 HA ARG A 144 9.897 2.453 3.877 1.00 0.00 H new ATOM 0 HB2 ARG A 144 10.060 4.150 1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 144 11.548 3.269 1.506 1.00 0.00 H new ATOM 0 HG2 ARG A 144 9.564 1.306 2.143 1.00 0.00 H new ATOM 0 HG3 ARG A 144 8.810 2.419 1.019 1.00 0.00 H new ATOM 0 HD2 ARG A 144 10.055 1.644 -0.727 1.00 0.00 H new ATOM 0 HD3 ARG A 144 11.550 1.806 0.173 1.00 0.00 H new ATOM 0 HE ARG A 144 10.745 -0.421 1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 144 11.229 0.276 -2.023 1.00 0.00 H new ATOM 0 HH12 ARG A 144 10.700 -1.312 -2.588 1.00 0.00 H new ATOM 0 HH21 ARG A 144 9.596 -2.388 0.612 1.00 0.00 H new ATOM 0 HH22 ARG A 144 9.772 -2.825 -1.090 1.00 0.00 H new ATOM 227 N ASP A 145 13.149 2.962 3.671 1.00 0.00 N ATOM 228 CA ASP A 145 14.451 2.358 3.898 1.00 0.00 C ATOM 229 C ASP A 145 14.396 1.499 5.163 1.00 0.00 C ATOM 230 O ASP A 145 14.906 0.380 5.179 1.00 0.00 O ATOM 231 CB ASP A 145 15.526 3.428 4.099 1.00 0.00 C ATOM 232 CG ASP A 145 15.599 4.016 5.509 1.00 0.00 C ATOM 233 OD1 ASP A 145 14.601 4.654 5.909 1.00 0.00 O ATOM 234 OD2 ASP A 145 16.650 3.814 6.154 1.00 0.00 O ATOM 0 H ASP A 145 13.174 3.957 3.448 1.00 0.00 H new ATOM 0 HA ASP A 145 14.701 1.755 3.025 1.00 0.00 H new ATOM 0 HB2 ASP A 145 16.496 2.998 3.851 1.00 0.00 H new ATOM 0 HB3 ASP A 145 15.347 4.239 3.393 1.00 0.00 H new ATOM 239 N LEU A 146 13.774 2.056 6.191 1.00 0.00 N ATOM 240 CA LEU A 146 13.646 1.354 7.457 1.00 0.00 C ATOM 241 C LEU A 146 12.867 0.055 7.240 1.00 0.00 C ATOM 242 O LEU A 146 13.137 -0.951 7.893 1.00 0.00 O ATOM 243 CB LEU A 146 13.030 2.270 8.517 1.00 0.00 C ATOM 244 CG LEU A 146 14.015 3.120 9.324 1.00 0.00 C ATOM 245 CD1 LEU A 146 15.141 3.646 8.433 1.00 0.00 C ATOM 246 CD2 LEU A 146 13.290 4.249 10.059 1.00 0.00 C ATOM 0 H LEU A 146 13.353 2.985 6.174 1.00 0.00 H new ATOM 0 HA LEU A 146 14.628 1.076 7.839 1.00 0.00 H new ATOM 0 HB2 LEU A 146 12.323 2.938 8.025 1.00 0.00 H new ATOM 0 HB3 LEU A 146 12.457 1.655 9.212 1.00 0.00 H new ATOM 0 HG LEU A 146 14.474 2.485 10.082 1.00 0.00 H new ATOM 0 HD11 LEU A 146 15.827 4.247 9.030 1.00 0.00 H new ATOM 0 HD12 LEU A 146 15.681 2.806 7.995 1.00 0.00 H new ATOM 0 HD13 LEU A 146 14.719 4.260 7.638 1.00 0.00 H new ATOM 0 HD21 LEU A 146 14.012 4.838 10.625 1.00 0.00 H new ATOM 0 HD22 LEU A 146 12.787 4.890 9.335 1.00 0.00 H new ATOM 0 HD23 LEU A 146 12.554 3.825 10.742 1.00 0.00 H new ATOM 254 N LEU A 147 11.916 0.120 6.319 1.00 0.00 N ATOM 255 CA LEU A 147 11.097 -1.040 6.007 1.00 0.00 C ATOM 256 C LEU A 147 11.930 -2.049 5.216 1.00 0.00 C ATOM 257 O LEU A 147 11.837 -3.253 5.448 1.00 0.00 O ATOM 258 CB LEU A 147 9.812 -0.611 5.296 1.00 0.00 C ATOM 259 CG LEU A 147 9.112 -1.689 4.467 1.00 0.00 C ATOM 260 CD1 LEU A 147 8.625 -2.835 5.358 1.00 0.00 C ATOM 261 CD2 LEU A 147 7.978 -1.091 3.633 1.00 0.00 C ATOM 0 H LEU A 147 11.694 0.957 5.779 1.00 0.00 H new ATOM 0 HA LEU A 147 10.777 -1.539 6.922 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.111 -0.245 6.046 1.00 0.00 H new ATOM 0 HB3 LEU A 147 10.046 0.228 4.641 1.00 0.00 H new ATOM 0 HG LEU A 147 9.837 -2.108 3.770 1.00 0.00 H new ATOM 0 HD11 LEU A 147 8.131 -3.588 4.744 1.00 0.00 H new ATOM 0 HD12 LEU A 147 9.476 -3.285 5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 147 7.921 -2.449 6.095 1.00 0.00 H new ATOM 0 HD21 LEU A 147 7.498 -1.879 3.054 1.00 0.00 H new ATOM 0 HD22 LEU A 147 7.245 -0.629 4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 147 8.382 -0.338 2.956 1.00 0.00 H new ATOM 269 N ILE A 148 12.725 -1.521 4.296 1.00 0.00 N ATOM 270 CA ILE A 148 13.574 -2.362 3.469 1.00 0.00 C ATOM 271 C ILE A 148 14.637 -3.027 4.347 1.00 0.00 C ATOM 272 O ILE A 148 14.607 -4.239 4.553 1.00 0.00 O ATOM 273 CB ILE A 148 14.154 -1.557 2.304 1.00 0.00 C ATOM 274 CG1 ILE A 148 13.042 -0.890 1.492 1.00 0.00 C ATOM 275 CG2 ILE A 148 15.057 -2.429 1.430 1.00 0.00 C ATOM 276 CD1 ILE A 148 13.586 -0.323 0.179 1.00 0.00 C ATOM 0 H ILE A 148 12.799 -0.522 4.105 1.00 0.00 H new ATOM 0 HA ILE A 148 12.990 -3.162 3.014 1.00 0.00 H new ATOM 0 HB ILE A 148 14.775 -0.761 2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 148 12.256 -1.615 1.281 1.00 0.00 H new ATOM 0 HG13 ILE A 148 12.589 -0.090 2.078 1.00 0.00 H new ATOM 0 HG21 ILE A 148 15.456 -1.832 0.610 1.00 0.00 H new ATOM 0 HG22 ILE A 148 15.880 -2.817 2.030 1.00 0.00 H new ATOM 0 HG23 ILE A 148 14.479 -3.261 1.026 1.00 0.00 H new ATOM 0 HD11 ILE A 148 12.775 0.145 -0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 148 14.355 0.419 0.394 1.00 0.00 H new ATOM 0 HD13 ILE A 148 14.016 -1.129 -0.415 1.00 0.00 H new ATOM 283 N ARG A 149 15.551 -2.203 4.839 1.00 0.00 N ATOM 284 CA ARG A 149 16.621 -2.696 5.690 1.00 0.00 C ATOM 285 C ARG A 149 16.079 -3.727 6.681 1.00 0.00 C ATOM 286 O ARG A 149 16.743 -4.719 6.976 1.00 0.00 O ATOM 287 CB ARG A 149 17.280 -1.552 6.463 1.00 0.00 C ATOM 288 CG ARG A 149 18.674 -1.952 6.950 1.00 0.00 C ATOM 289 CD ARG A 149 19.466 -0.727 7.412 1.00 0.00 C ATOM 290 NE ARG A 149 19.333 -0.562 8.877 1.00 0.00 N ATOM 291 CZ ARG A 149 18.723 0.477 9.464 1.00 0.00 C ATOM 292 NH1 ARG A 149 18.558 1.625 8.792 1.00 0.00 N ATOM 293 NH2 ARG A 149 18.277 0.367 10.722 1.00 0.00 N ATOM 0 H ARG A 149 15.573 -1.198 4.665 1.00 0.00 H new ATOM 0 HA ARG A 149 17.368 -3.163 5.048 1.00 0.00 H new ATOM 0 HB2 ARG A 149 17.352 -0.671 5.825 1.00 0.00 H new ATOM 0 HB3 ARG A 149 16.658 -1.278 7.315 1.00 0.00 H new ATOM 0 HG2 ARG A 149 18.586 -2.663 7.771 1.00 0.00 H new ATOM 0 HG3 ARG A 149 19.213 -2.456 6.148 1.00 0.00 H new ATOM 0 HD2 ARG A 149 20.516 -0.841 7.144 1.00 0.00 H new ATOM 0 HD3 ARG A 149 19.102 0.165 6.903 1.00 0.00 H new ATOM 0 HE ARG A 149 19.731 -1.284 9.477 1.00 0.00 H new ATOM 0 HH11 ARG A 149 18.897 1.708 7.833 1.00 0.00 H new ATOM 0 HH12 ARG A 149 18.094 2.415 9.239 1.00 0.00 H new ATOM 0 HH21 ARG A 149 18.402 -0.507 11.233 1.00 0.00 H new ATOM 0 HH22 ARG A 149 17.813 1.157 11.169 1.00 0.00 H new ATOM 305 N HIS A 150 14.876 -3.457 7.168 1.00 0.00 N ATOM 306 CA HIS A 150 14.238 -4.350 8.121 1.00 0.00 C ATOM 307 C HIS A 150 14.104 -5.745 7.507 1.00 0.00 C ATOM 308 O HIS A 150 14.484 -6.738 8.126 1.00 0.00 O ATOM 309 CB HIS A 150 12.897 -3.777 8.588 1.00 0.00 C ATOM 310 CG HIS A 150 11.946 -4.812 9.139 1.00 0.00 C ATOM 311 ND1 HIS A 150 12.022 -5.283 10.438 1.00 0.00 N ATOM 312 CD2 HIS A 150 10.896 -5.459 8.555 1.00 0.00 C ATOM 313 CE1 HIS A 150 11.059 -6.175 10.617 1.00 0.00 C ATOM 314 NE2 HIS A 150 10.362 -6.282 9.449 1.00 0.00 N ATOM 0 H HIS A 150 14.327 -2.634 6.921 1.00 0.00 H new ATOM 0 HA HIS A 150 14.859 -4.441 9.012 1.00 0.00 H new ATOM 0 HB2 HIS A 150 13.082 -3.024 9.354 1.00 0.00 H new ATOM 0 HB3 HIS A 150 12.419 -3.269 7.750 1.00 0.00 H new ATOM 0 HD1 HIS A 150 12.704 -4.993 11.139 1.00 0.00 H new ATOM 0 HD2 HIS A 150 10.557 -5.324 7.538 1.00 0.00 H new ATOM 0 HE1 HIS A 150 10.861 -6.721 11.527 1.00 0.00 H new ATOM 322 N ALA A 151 13.564 -5.776 6.299 1.00 0.00 N ATOM 323 CA ALA A 151 13.377 -7.032 5.594 1.00 0.00 C ATOM 324 C ALA A 151 14.735 -7.708 5.394 1.00 0.00 C ATOM 325 O ALA A 151 14.834 -8.934 5.434 1.00 0.00 O ATOM 326 CB ALA A 151 12.654 -6.773 4.271 1.00 0.00 C ATOM 0 H ALA A 151 13.249 -4.950 5.789 1.00 0.00 H new ATOM 0 HA ALA A 151 12.755 -7.710 6.178 1.00 0.00 H new ATOM 0 HB1 ALA A 151 12.514 -7.716 3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 151 11.682 -6.321 4.470 1.00 0.00 H new ATOM 0 HB3 ALA A 151 13.250 -6.098 3.657 1.00 0.00 H new ATOM 332 N GLN A 152 15.747 -6.879 5.186 1.00 0.00 N ATOM 333 CA GLN A 152 17.095 -7.382 4.980 1.00 0.00 C ATOM 334 C GLN A 152 17.807 -7.555 6.323 1.00 0.00 C ATOM 335 O GLN A 152 18.918 -8.082 6.378 1.00 0.00 O ATOM 336 CB GLN A 152 17.889 -6.458 4.053 1.00 0.00 C ATOM 337 CG GLN A 152 17.539 -6.721 2.588 1.00 0.00 C ATOM 338 CD GLN A 152 18.003 -5.565 1.699 1.00 0.00 C ATOM 339 OE1 GLN A 152 17.282 -5.081 0.840 1.00 0.00 O ATOM 340 NE2 GLN A 152 19.241 -5.152 1.950 1.00 0.00 N ATOM 0 H GLN A 152 15.661 -5.863 5.156 1.00 0.00 H new ATOM 0 HA GLN A 152 17.029 -8.357 4.497 1.00 0.00 H new ATOM 0 HB2 GLN A 152 17.676 -5.418 4.301 1.00 0.00 H new ATOM 0 HB3 GLN A 152 18.957 -6.611 4.209 1.00 0.00 H new ATOM 0 HG2 GLN A 152 18.007 -7.649 2.259 1.00 0.00 H new ATOM 0 HG3 GLN A 152 16.462 -6.854 2.486 1.00 0.00 H new ATOM 0 HE21 GLN A 152 19.790 -5.601 2.683 1.00 0.00 H new ATOM 0 HE22 GLN A 152 19.642 -4.386 1.409 1.00 0.00 H new ATOM 348 N LYS A 153 17.140 -7.102 7.374 1.00 0.00 N ATOM 349 CA LYS A 153 17.695 -7.200 8.713 1.00 0.00 C ATOM 350 C LYS A 153 17.009 -8.344 9.463 1.00 0.00 C ATOM 351 O LYS A 153 17.632 -9.365 9.749 1.00 0.00 O ATOM 352 CB LYS A 153 17.604 -5.852 9.431 1.00 0.00 C ATOM 353 CG LYS A 153 17.558 -6.041 10.949 1.00 0.00 C ATOM 354 CD LYS A 153 17.964 -4.757 11.674 1.00 0.00 C ATOM 355 CE LYS A 153 17.022 -3.605 11.320 1.00 0.00 C ATOM 356 NZ LYS A 153 17.576 -2.810 10.201 1.00 0.00 N ATOM 0 H LYS A 153 16.219 -6.666 7.325 1.00 0.00 H new ATOM 0 HA LYS A 153 18.757 -7.440 8.668 1.00 0.00 H new ATOM 0 HB2 LYS A 153 18.462 -5.235 9.164 1.00 0.00 H new ATOM 0 HB3 LYS A 153 16.713 -5.319 9.100 1.00 0.00 H new ATOM 0 HG2 LYS A 153 16.552 -6.332 11.252 1.00 0.00 H new ATOM 0 HG3 LYS A 153 18.225 -6.853 11.238 1.00 0.00 H new ATOM 0 HD2 LYS A 153 17.951 -4.924 12.751 1.00 0.00 H new ATOM 0 HD3 LYS A 153 18.986 -4.491 11.405 1.00 0.00 H new ATOM 0 HE2 LYS A 153 16.043 -3.999 11.045 1.00 0.00 H new ATOM 0 HE3 LYS A 153 16.876 -2.966 12.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 153 17.208 -1.838 10.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 153 18.614 -2.791 10.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 153 17.296 -3.241 9.297 1.00 0.00 H new ATOM 370 N ILE A 154 15.734 -8.134 9.759 1.00 0.00 N ATOM 371 CA ILE A 154 14.957 -9.134 10.470 1.00 0.00 C ATOM 372 C ILE A 154 14.785 -10.367 9.579 1.00 0.00 C ATOM 373 O ILE A 154 15.329 -11.430 9.873 1.00 0.00 O ATOM 374 CB ILE A 154 13.636 -8.539 10.957 1.00 0.00 C ATOM 375 CG1 ILE A 154 13.829 -7.773 12.268 1.00 0.00 C ATOM 376 CG2 ILE A 154 12.559 -9.620 11.080 1.00 0.00 C ATOM 377 CD1 ILE A 154 12.891 -8.299 13.356 1.00 0.00 C ATOM 0 H ILE A 154 15.220 -7.286 9.519 1.00 0.00 H new ATOM 0 HA ILE A 154 15.483 -9.459 11.368 1.00 0.00 H new ATOM 0 HB ILE A 154 13.290 -7.822 10.212 1.00 0.00 H new ATOM 0 HG12 ILE A 154 14.863 -7.867 12.599 1.00 0.00 H new ATOM 0 HG13 ILE A 154 13.642 -6.712 12.104 1.00 0.00 H new ATOM 0 HG21 ILE A 154 11.630 -9.170 11.428 1.00 0.00 H new ATOM 0 HG22 ILE A 154 12.396 -10.083 10.107 1.00 0.00 H new ATOM 0 HG23 ILE A 154 12.884 -10.378 11.793 1.00 0.00 H new ATOM 0 HD11 ILE A 154 13.050 -7.737 14.276 1.00 0.00 H new ATOM 0 HD12 ILE A 154 11.857 -8.181 13.033 1.00 0.00 H new ATOM 0 HD13 ILE A 154 13.097 -9.354 13.535 1.00 0.00 H new ATOM 384 N HIS A 155 14.025 -10.183 8.510 1.00 0.00 N ATOM 385 CA HIS A 155 13.774 -11.267 7.575 1.00 0.00 C ATOM 386 C HIS A 155 14.935 -11.367 6.582 1.00 0.00 C ATOM 387 O HIS A 155 14.780 -11.924 5.497 1.00 0.00 O ATOM 388 CB HIS A 155 12.420 -11.088 6.887 1.00 0.00 C ATOM 389 CG HIS A 155 11.364 -10.459 7.764 1.00 0.00 C ATOM 390 ND1 HIS A 155 10.758 -11.133 8.810 1.00 0.00 N ATOM 391 CD2 HIS A 155 10.814 -9.210 7.742 1.00 0.00 C ATOM 392 CE1 HIS A 155 9.883 -10.320 9.382 1.00 0.00 C ATOM 393 NE2 HIS A 155 9.920 -9.129 8.719 1.00 0.00 N ATOM 0 H HIS A 155 13.575 -9.300 8.270 1.00 0.00 H new ATOM 0 HA HIS A 155 13.720 -12.213 8.115 1.00 0.00 H new ATOM 0 HB2 HIS A 155 12.554 -10.471 5.998 1.00 0.00 H new ATOM 0 HB3 HIS A 155 12.064 -12.061 6.549 1.00 0.00 H new ATOM 0 HD1 HIS A 155 10.952 -12.094 9.093 1.00 0.00 H new ATOM 0 HD2 HIS A 155 11.064 -8.422 7.047 1.00 0.00 H new ATOM 0 HE1 HIS A 155 9.251 -10.558 10.225 1.00 0.00 H new