USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 233 hydrogens (6 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 NoAdj-H: A 181 HSL H2 : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD NoAdj-H: A 181 HSL H : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD Single : A 157 GLN : amide:sc= -0.602 X(o=-0.6,f=-0.35) USER MOD Single : A 158 SER OG : rot -83:sc= 0.411 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 4.345 4.507 -8.747 1.00 0.00 N ATOM 2 CA PHE A 155 4.200 4.434 -10.225 1.00 0.00 C ATOM 3 C PHE A 155 5.193 3.450 -10.831 1.00 0.00 C ATOM 4 O PHE A 155 6.396 3.539 -10.590 1.00 0.00 O ATOM 5 CB PHE A 155 4.420 5.831 -10.807 1.00 0.00 C ATOM 6 CG PHE A 155 3.519 6.878 -10.214 1.00 0.00 C ATOM 7 CD1 PHE A 155 2.156 6.655 -10.106 1.00 0.00 C ATOM 8 CD2 PHE A 155 4.035 8.083 -9.767 1.00 0.00 C ATOM 9 CE1 PHE A 155 1.324 7.616 -9.561 1.00 0.00 C ATOM 10 CE2 PHE A 155 3.210 9.047 -9.222 1.00 0.00 C ATOM 11 CZ PHE A 155 1.851 8.813 -9.119 1.00 0.00 C ATOM 0 HA PHE A 155 3.198 4.079 -10.467 1.00 0.00 H new ATOM 0 HB2 PHE A 155 5.458 6.123 -10.646 1.00 0.00 H new ATOM 0 HB3 PHE A 155 4.262 5.796 -11.885 1.00 0.00 H new ATOM 0 HD1 PHE A 155 1.739 5.721 -10.451 1.00 0.00 H new ATOM 0 HD2 PHE A 155 5.096 8.271 -9.846 1.00 0.00 H new ATOM 0 HE1 PHE A 155 0.263 7.430 -9.481 1.00 0.00 H new ATOM 0 HE2 PHE A 155 3.625 9.982 -8.877 1.00 0.00 H new ATOM 0 HZ PHE A 155 1.203 9.565 -8.694 1.00 0.00 H new ATOM 23 N LEU A 156 4.678 2.517 -11.625 1.00 0.00 N ATOM 24 CA LEU A 156 5.513 1.517 -12.276 1.00 0.00 C ATOM 25 C LEU A 156 6.260 0.668 -11.251 1.00 0.00 C ATOM 26 O LEU A 156 7.044 1.182 -10.453 1.00 0.00 O ATOM 27 CB LEU A 156 6.504 2.198 -13.217 1.00 0.00 C ATOM 28 CG LEU A 156 5.906 2.691 -14.535 1.00 0.00 C ATOM 29 CD1 LEU A 156 5.593 4.177 -14.458 1.00 0.00 C ATOM 30 CD2 LEU A 156 6.852 2.403 -15.692 1.00 0.00 C ATOM 0 H LEU A 156 3.683 2.434 -11.833 1.00 0.00 H new ATOM 0 HA LEU A 156 4.865 0.856 -12.852 1.00 0.00 H new ATOM 0 HB2 LEU A 156 6.951 3.046 -12.698 1.00 0.00 H new ATOM 0 HB3 LEU A 156 7.310 1.499 -13.440 1.00 0.00 H new ATOM 0 HG LEU A 156 4.974 2.153 -14.711 1.00 0.00 H new ATOM 0 HD11 LEU A 156 5.168 4.509 -15.405 1.00 0.00 H new ATOM 0 HD12 LEU A 156 4.877 4.357 -13.656 1.00 0.00 H new ATOM 0 HD13 LEU A 156 6.509 4.732 -14.257 1.00 0.00 H new ATOM 0 HD21 LEU A 156 6.409 2.761 -16.622 1.00 0.00 H new ATOM 0 HD22 LEU A 156 7.800 2.912 -15.522 1.00 0.00 H new ATOM 0 HD23 LEU A 156 7.025 1.329 -15.762 1.00 0.00 H new ATOM 42 N GLN A 157 6.011 -0.638 -11.281 1.00 0.00 N ATOM 43 CA GLN A 157 6.658 -1.563 -10.358 1.00 0.00 C ATOM 44 C GLN A 157 6.379 -3.009 -10.763 1.00 0.00 C ATOM 45 O GLN A 157 6.095 -3.860 -9.920 1.00 0.00 O ATOM 46 CB GLN A 157 6.175 -1.309 -8.926 1.00 0.00 C ATOM 47 CG GLN A 157 7.220 -0.652 -8.040 1.00 0.00 C ATOM 48 CD GLN A 157 8.535 -1.410 -8.027 1.00 0.00 C ATOM 49 OE1 GLN A 157 9.609 -0.814 -8.099 1.00 0.00 O ATOM 50 NE2 GLN A 157 8.455 -2.731 -7.936 1.00 0.00 N ATOM 0 H GLN A 157 5.365 -1.079 -11.935 1.00 0.00 H new ATOM 0 HA GLN A 157 7.734 -1.395 -10.399 1.00 0.00 H new ATOM 0 HB2 GLN A 157 5.288 -0.677 -8.957 1.00 0.00 H new ATOM 0 HB3 GLN A 157 5.875 -2.257 -8.479 1.00 0.00 H new ATOM 0 HG2 GLN A 157 7.396 0.367 -8.386 1.00 0.00 H new ATOM 0 HG3 GLN A 157 6.836 -0.581 -7.022 1.00 0.00 H new ATOM 0 HE21 GLN A 157 7.543 -3.184 -7.878 1.00 0.00 H new ATOM 0 HE22 GLN A 157 9.306 -3.294 -7.924 1.00 0.00 H new ATOM 59 N SER A 158 6.460 -3.274 -12.063 1.00 0.00 N ATOM 60 CA SER A 158 6.215 -4.609 -12.605 1.00 0.00 C ATOM 61 C SER A 158 4.724 -4.931 -12.609 1.00 0.00 C ATOM 62 O SER A 158 4.139 -5.185 -13.661 1.00 0.00 O ATOM 63 CB SER A 158 6.989 -5.671 -11.813 1.00 0.00 C ATOM 64 OG SER A 158 6.227 -6.158 -10.721 1.00 0.00 O ATOM 0 H SER A 158 6.696 -2.575 -12.768 1.00 0.00 H new ATOM 0 HA SER A 158 6.571 -4.621 -13.635 1.00 0.00 H new ATOM 0 HB2 SER A 158 7.253 -6.498 -12.472 1.00 0.00 H new ATOM 0 HB3 SER A 158 7.923 -5.245 -11.446 1.00 0.00 H new ATOM 0 HG SER A 158 6.316 -5.545 -9.961 1.00 0.00 H new ATOM 70 N ASP A 159 4.114 -4.909 -11.432 1.00 0.00 N ATOM 71 CA ASP A 159 2.691 -5.192 -11.310 1.00 0.00 C ATOM 72 C ASP A 159 1.872 -3.976 -11.729 1.00 0.00 C ATOM 73 O ASP A 159 0.932 -4.089 -12.516 1.00 0.00 O ATOM 74 CB ASP A 159 2.346 -5.585 -9.873 1.00 0.00 C ATOM 75 CG ASP A 159 3.283 -6.643 -9.324 1.00 0.00 C ATOM 76 OD1 ASP A 159 3.699 -7.529 -10.100 1.00 0.00 O ATOM 77 OD2 ASP A 159 3.603 -6.585 -8.118 1.00 0.00 O ATOM 0 H ASP A 159 4.581 -4.699 -10.550 1.00 0.00 H new ATOM 0 HA ASP A 159 2.448 -6.025 -11.969 1.00 0.00 H new ATOM 0 HB2 ASP A 159 2.388 -4.701 -9.237 1.00 0.00 H new ATOM 0 HB3 ASP A 159 1.322 -5.956 -9.836 1.00 0.00 H new ATOM 82 N VAL A 160 2.244 -2.815 -11.200 1.00 0.00 N ATOM 83 CA VAL A 160 1.562 -1.562 -11.512 1.00 0.00 C ATOM 84 C VAL A 160 0.157 -1.521 -10.914 1.00 0.00 C ATOM 85 O VAL A 160 -0.180 -0.590 -10.184 1.00 0.00 O ATOM 86 CB VAL A 160 1.486 -1.327 -13.032 1.00 0.00 C ATOM 87 CG1 VAL A 160 0.787 -0.011 -13.344 1.00 0.00 C ATOM 88 CG2 VAL A 160 2.877 -1.358 -13.646 1.00 0.00 C ATOM 0 H VAL A 160 3.021 -2.715 -10.547 1.00 0.00 H new ATOM 0 HA VAL A 160 2.153 -0.764 -11.063 1.00 0.00 H new ATOM 0 HB VAL A 160 0.898 -2.132 -13.473 1.00 0.00 H new ATOM 0 HG11 VAL A 160 0.746 0.132 -14.424 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -0.226 -0.033 -12.942 1.00 0.00 H new ATOM 0 HG13 VAL A 160 1.340 0.811 -12.890 1.00 0.00 H new ATOM 0 HG21 VAL A 160 2.804 -1.190 -14.721 1.00 0.00 H new ATOM 0 HG22 VAL A 160 3.490 -0.576 -13.197 1.00 0.00 H new ATOM 0 HG23 VAL A 160 3.335 -2.330 -13.461 1.00 0.00 H new ATOM 98 N PHE A 161 -0.661 -2.528 -11.221 1.00 0.00 N ATOM 99 CA PHE A 161 -2.023 -2.583 -10.699 1.00 0.00 C ATOM 100 C PHE A 161 -2.002 -2.666 -9.174 1.00 0.00 C ATOM 101 O PHE A 161 -2.964 -2.290 -8.503 1.00 0.00 O ATOM 102 CB PHE A 161 -2.776 -3.781 -11.297 1.00 0.00 C ATOM 103 CG PHE A 161 -2.570 -5.073 -10.553 1.00 0.00 C ATOM 104 CD1 PHE A 161 -1.381 -5.773 -10.666 1.00 0.00 C ATOM 105 CD2 PHE A 161 -3.570 -5.584 -9.740 1.00 0.00 C ATOM 106 CE1 PHE A 161 -1.192 -6.960 -9.984 1.00 0.00 C ATOM 107 CE2 PHE A 161 -3.387 -6.769 -9.055 1.00 0.00 C ATOM 108 CZ PHE A 161 -2.196 -7.459 -9.177 1.00 0.00 C ATOM 0 H PHE A 161 -0.405 -3.310 -11.824 1.00 0.00 H new ATOM 0 HA PHE A 161 -2.546 -1.671 -10.987 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -3.842 -3.553 -11.318 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -2.459 -3.916 -12.331 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -0.592 -5.387 -11.294 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -4.503 -5.049 -9.641 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -0.260 -7.497 -10.082 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -4.174 -7.156 -8.425 1.00 0.00 H new ATOM 0 HZ PHE A 161 -2.050 -8.386 -8.643 1.00 0.00 H new ATOM 118 N PHE A 162 -0.886 -3.147 -8.638 1.00 0.00 N ATOM 119 CA PHE A 162 -0.703 -3.271 -7.199 1.00 0.00 C ATOM 120 C PHE A 162 -0.598 -1.895 -6.555 1.00 0.00 C ATOM 121 O PHE A 162 -1.431 -1.509 -5.736 1.00 0.00 O ATOM 122 CB PHE A 162 0.563 -4.063 -6.924 1.00 0.00 C ATOM 123 CG PHE A 162 0.435 -5.041 -5.790 1.00 0.00 C ATOM 124 CD1 PHE A 162 -0.174 -4.668 -4.602 1.00 0.00 C ATOM 125 CD2 PHE A 162 0.923 -6.332 -5.913 1.00 0.00 C ATOM 126 CE1 PHE A 162 -0.293 -5.566 -3.558 1.00 0.00 C ATOM 127 CE2 PHE A 162 0.805 -7.234 -4.872 1.00 0.00 C ATOM 128 CZ PHE A 162 0.197 -6.851 -3.693 1.00 0.00 C ATOM 0 H PHE A 162 -0.086 -3.461 -9.188 1.00 0.00 H new ATOM 0 HA PHE A 162 -1.563 -3.788 -6.774 1.00 0.00 H new ATOM 0 HB2 PHE A 162 0.845 -4.604 -7.827 1.00 0.00 H new ATOM 0 HB3 PHE A 162 1.373 -3.369 -6.702 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -0.560 -3.665 -4.491 1.00 0.00 H new ATOM 0 HD2 PHE A 162 1.401 -6.637 -6.832 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -0.769 -5.263 -2.637 1.00 0.00 H new ATOM 0 HE2 PHE A 162 1.188 -8.238 -4.981 1.00 0.00 H new ATOM 0 HZ PHE A 162 0.105 -7.554 -2.878 1.00 0.00 H new ATOM 138 N LEU A 163 0.428 -1.151 -6.961 1.00 0.00 N ATOM 139 CA LEU A 163 0.650 0.200 -6.461 1.00 0.00 C ATOM 140 C LEU A 163 -0.462 1.123 -6.948 1.00 0.00 C ATOM 141 O LEU A 163 -0.539 2.291 -6.566 1.00 0.00 O ATOM 142 CB LEU A 163 2.001 0.716 -6.951 1.00 0.00 C ATOM 143 CG LEU A 163 3.188 0.383 -6.044 1.00 0.00 C ATOM 144 CD1 LEU A 163 4.489 0.410 -6.832 1.00 0.00 C ATOM 145 CD2 LEU A 163 3.250 1.352 -4.872 1.00 0.00 C ATOM 0 H LEU A 163 1.122 -1.465 -7.639 1.00 0.00 H new ATOM 0 HA LEU A 163 0.646 0.182 -5.371 1.00 0.00 H new ATOM 0 HB2 LEU A 163 2.193 0.304 -7.942 1.00 0.00 H new ATOM 0 HB3 LEU A 163 1.941 1.799 -7.063 1.00 0.00 H new ATOM 0 HG LEU A 163 3.049 -0.624 -5.651 1.00 0.00 H new ATOM 0 HD11 LEU A 163 5.321 0.171 -6.169 1.00 0.00 H new ATOM 0 HD12 LEU A 163 4.443 -0.324 -7.636 1.00 0.00 H new ATOM 0 HD13 LEU A 163 4.637 1.403 -7.256 1.00 0.00 H new ATOM 0 HD21 LEU A 163 4.100 1.101 -4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 163 3.365 2.369 -5.247 1.00 0.00 H new ATOM 0 HD23 LEU A 163 2.330 1.281 -4.292 1.00 0.00 H new ATOM 157 N PHE A 164 -1.309 0.575 -7.807 1.00 0.00 N ATOM 158 CA PHE A 164 -2.421 1.299 -8.388 1.00 0.00 C ATOM 159 C PHE A 164 -3.588 1.385 -7.411 1.00 0.00 C ATOM 160 O PHE A 164 -4.161 2.455 -7.207 1.00 0.00 O ATOM 161 CB PHE A 164 -2.853 0.577 -9.660 1.00 0.00 C ATOM 162 CG PHE A 164 -2.710 1.407 -10.904 1.00 0.00 C ATOM 163 CD1 PHE A 164 -3.148 2.721 -10.930 1.00 0.00 C ATOM 164 CD2 PHE A 164 -2.136 0.872 -12.047 1.00 0.00 C ATOM 165 CE1 PHE A 164 -3.018 3.486 -12.074 1.00 0.00 C ATOM 166 CE2 PHE A 164 -2.004 1.633 -13.193 1.00 0.00 C ATOM 167 CZ PHE A 164 -2.445 2.941 -13.207 1.00 0.00 C ATOM 0 H PHE A 164 -1.240 -0.393 -8.121 1.00 0.00 H new ATOM 0 HA PHE A 164 -2.109 2.317 -8.619 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -2.261 -0.332 -9.770 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -3.894 0.269 -9.557 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -3.596 3.152 -10.047 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -1.788 -0.150 -12.042 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -3.364 4.509 -12.082 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -1.556 1.205 -14.077 1.00 0.00 H new ATOM 0 HZ PHE A 164 -2.342 3.537 -14.102 1.00 0.00 H new ATOM 177 N LEU A 165 -3.933 0.254 -6.802 1.00 0.00 N ATOM 178 CA LEU A 165 -5.029 0.218 -5.841 1.00 0.00 C ATOM 179 C LEU A 165 -4.715 1.101 -4.646 1.00 0.00 C ATOM 180 O LEU A 165 -5.219 2.217 -4.528 1.00 0.00 O ATOM 181 CB LEU A 165 -5.285 -1.214 -5.360 1.00 0.00 C ATOM 182 CG LEU A 165 -6.691 -1.748 -5.635 1.00 0.00 C ATOM 183 CD1 LEU A 165 -7.038 -1.606 -7.109 1.00 0.00 C ATOM 184 CD2 LEU A 165 -6.805 -3.200 -5.196 1.00 0.00 C ATOM 0 H LEU A 165 -3.473 -0.643 -6.956 1.00 0.00 H new ATOM 0 HA LEU A 165 -5.924 0.589 -6.340 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -4.562 -1.876 -5.837 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -5.099 -1.259 -4.287 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.402 -1.157 -5.057 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -8.042 -1.991 -7.285 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -6.998 -0.554 -7.393 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -6.323 -2.170 -7.707 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -7.812 -3.564 -5.399 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -6.083 -3.804 -5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.601 -3.274 -4.128 1.00 0.00 H new ATOM 196 N LEU A 166 -3.884 0.579 -3.757 1.00 0.00 N ATOM 197 CA LEU A 166 -3.489 1.282 -2.558 1.00 0.00 C ATOM 198 C LEU A 166 -2.254 2.154 -2.814 1.00 0.00 C ATOM 199 O LEU A 166 -1.141 1.650 -2.950 1.00 0.00 O ATOM 200 CB LEU A 166 -3.257 0.253 -1.445 1.00 0.00 C ATOM 201 CG LEU A 166 -1.848 -0.343 -1.351 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.979 0.474 -0.406 1.00 0.00 C ATOM 203 CD2 LEU A 166 -1.916 -1.790 -0.887 1.00 0.00 C ATOM 0 H LEU A 166 -3.466 -0.347 -3.852 1.00 0.00 H new ATOM 0 HA LEU A 166 -4.280 1.963 -2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -3.494 0.723 -0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.965 -0.564 -1.582 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.397 -0.314 -2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 166 0.017 0.033 -0.354 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.904 1.497 -0.774 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.426 0.478 0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.908 -2.200 -0.825 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.387 -1.836 0.095 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.502 -2.373 -1.598 1.00 0.00 H new ATOM 215 N PRO A 167 -2.438 3.483 -2.904 1.00 0.00 N ATOM 216 CA PRO A 167 -1.331 4.407 -3.159 1.00 0.00 C ATOM 217 C PRO A 167 -0.309 4.492 -2.023 1.00 0.00 C ATOM 218 O PRO A 167 0.847 4.839 -2.265 1.00 0.00 O ATOM 219 CB PRO A 167 -2.015 5.760 -3.371 1.00 0.00 C ATOM 220 CG PRO A 167 -3.349 5.638 -2.717 1.00 0.00 C ATOM 221 CD PRO A 167 -3.732 4.185 -2.790 1.00 0.00 C ATOM 0 HA PRO A 167 -0.744 4.069 -4.013 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.433 6.568 -2.928 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -2.117 5.986 -4.432 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -3.305 5.976 -1.682 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -4.087 6.259 -3.224 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -4.280 3.871 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -4.373 3.983 -3.648 1.00 0.00 H new ATOM 229 N PRO A 168 -0.695 4.196 -0.768 1.00 0.00 N ATOM 230 CA PRO A 168 0.224 4.270 0.359 1.00 0.00 C ATOM 231 C PRO A 168 0.934 2.956 0.635 1.00 0.00 C ATOM 232 O PRO A 168 0.488 2.157 1.458 1.00 0.00 O ATOM 233 CB PRO A 168 -0.724 4.623 1.488 1.00 0.00 C ATOM 234 CG PRO A 168 -1.944 3.829 1.186 1.00 0.00 C ATOM 235 CD PRO A 168 -2.045 3.784 -0.319 1.00 0.00 C ATOM 0 HA PRO A 168 1.039 4.976 0.201 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.305 4.360 2.459 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.938 5.692 1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.870 2.825 1.603 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.829 4.291 1.623 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -2.299 2.785 -0.675 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.815 4.460 -0.690 1.00 0.00 H new ATOM 243 N ILE A 169 2.057 2.747 -0.042 1.00 0.00 N ATOM 244 CA ILE A 169 2.836 1.539 0.159 1.00 0.00 C ATOM 245 C ILE A 169 3.526 1.616 1.523 1.00 0.00 C ATOM 246 O ILE A 169 2.868 1.401 2.534 1.00 0.00 O ATOM 247 CB ILE A 169 3.851 1.314 -0.993 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.838 0.188 -0.650 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.590 2.604 -1.327 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.791 -0.972 -1.620 1.00 0.00 C ATOM 0 H ILE A 169 2.443 3.395 -0.729 1.00 0.00 H new ATOM 0 HA ILE A 169 2.171 0.676 0.147 1.00 0.00 H new ATOM 0 HB ILE A 169 3.291 1.008 -1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.849 0.595 -0.631 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.624 -0.179 0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.295 2.420 -2.137 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.873 3.365 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.131 2.952 -0.447 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.514 -1.730 -1.317 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.791 -1.405 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.035 -0.619 -2.622 1.00 0.00 H new ATOM 262 N ILE A 170 4.824 1.955 1.552 1.00 0.00 N ATOM 263 CA ILE A 170 5.594 2.099 2.794 1.00 0.00 C ATOM 264 C ILE A 170 5.026 1.268 3.936 1.00 0.00 C ATOM 265 O ILE A 170 5.676 0.360 4.453 1.00 0.00 O ATOM 266 CB ILE A 170 5.660 3.573 3.239 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.049 4.471 2.061 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.644 3.737 4.389 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.036 5.557 1.769 1.00 0.00 C ATOM 0 H ILE A 170 5.370 2.137 0.710 1.00 0.00 H new ATOM 0 HA ILE A 170 6.595 1.733 2.568 1.00 0.00 H new ATOM 0 HB ILE A 170 4.672 3.875 3.587 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.014 4.932 2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.176 3.855 1.171 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.679 4.784 4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.323 3.126 5.233 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.636 3.419 4.067 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.376 6.154 0.923 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.075 5.103 1.529 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.926 6.197 2.644 1.00 0.00 H new ATOM 281 N LEU A 171 3.801 1.597 4.313 1.00 0.00 N ATOM 282 CA LEU A 171 3.113 0.895 5.391 1.00 0.00 C ATOM 283 C LEU A 171 2.806 -0.544 4.987 1.00 0.00 C ATOM 284 O LEU A 171 3.126 -1.486 5.712 1.00 0.00 O ATOM 285 CB LEU A 171 1.816 1.620 5.757 1.00 0.00 C ATOM 286 CG LEU A 171 1.922 3.144 5.832 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.603 3.749 6.286 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.049 3.554 6.769 1.00 0.00 C ATOM 0 H LEU A 171 3.258 2.349 3.888 1.00 0.00 H new ATOM 0 HA LEU A 171 3.770 0.881 6.261 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.053 1.360 5.023 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.470 1.248 6.721 1.00 0.00 H new ATOM 0 HG LEU A 171 2.148 3.523 4.835 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.698 4.834 6.333 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.182 3.484 5.578 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.346 3.364 7.273 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.110 4.641 6.810 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.852 3.163 7.767 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.993 3.151 6.401 1.00 0.00 H new ATOM 300 N ASP A 172 2.194 -0.702 3.821 1.00 0.00 N ATOM 301 CA ASP A 172 1.846 -2.017 3.301 1.00 0.00 C ATOM 302 C ASP A 172 3.090 -2.770 2.835 1.00 0.00 C ATOM 303 O ASP A 172 3.015 -3.948 2.484 1.00 0.00 O ATOM 304 CB ASP A 172 0.854 -1.884 2.143 1.00 0.00 C ATOM 305 CG ASP A 172 0.382 -3.230 1.629 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.356 -3.920 2.363 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.749 -3.592 0.492 1.00 0.00 O ATOM 0 H ASP A 172 1.926 0.072 3.213 1.00 0.00 H new ATOM 0 HA ASP A 172 1.382 -2.585 4.107 1.00 0.00 H new ATOM 0 HB2 ASP A 172 -0.007 -1.301 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.322 -1.331 1.329 1.00 0.00 H new ATOM 312 N ALA A 173 4.235 -2.090 2.836 1.00 0.00 N ATOM 313 CA ALA A 173 5.482 -2.709 2.414 1.00 0.00 C ATOM 314 C ALA A 173 6.004 -3.644 3.499 1.00 0.00 C ATOM 315 O ALA A 173 6.157 -4.845 3.275 1.00 0.00 O ATOM 316 CB ALA A 173 6.517 -1.644 2.080 1.00 0.00 C ATOM 0 H ALA A 173 4.321 -1.115 3.123 1.00 0.00 H new ATOM 0 HA ALA A 173 5.292 -3.297 1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.444 -2.123 1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.143 -1.014 1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.706 -1.031 2.961 1.00 0.00 H new ATOM 322 N GLY A 174 6.256 -3.089 4.679 1.00 0.00 N ATOM 323 CA GLY A 174 6.736 -3.891 5.786 1.00 0.00 C ATOM 324 C GLY A 174 5.618 -4.241 6.749 1.00 0.00 C ATOM 325 O GLY A 174 5.727 -5.198 7.515 1.00 0.00 O ATOM 0 H GLY A 174 6.136 -2.098 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.187 -4.807 5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.518 -3.348 6.317 1.00 0.00 H new ATOM 329 N TYR A 175 4.539 -3.457 6.707 1.00 0.00 N ATOM 330 CA TYR A 175 3.382 -3.669 7.575 1.00 0.00 C ATOM 331 C TYR A 175 3.722 -3.348 9.028 1.00 0.00 C ATOM 332 O TYR A 175 3.088 -2.497 9.650 1.00 0.00 O ATOM 333 CB TYR A 175 2.874 -5.109 7.460 1.00 0.00 C ATOM 334 CG TYR A 175 1.594 -5.360 8.225 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.357 -5.095 7.652 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.624 -5.861 9.520 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.816 -5.323 8.349 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.457 -6.091 10.223 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.761 -5.821 9.633 1.00 0.00 C ATOM 340 OH TYR A 175 -1.924 -6.049 10.329 1.00 0.00 O ATOM 0 H TYR A 175 4.444 -2.663 6.074 1.00 0.00 H new ATOM 0 HA TYR A 175 2.593 -2.992 7.248 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.712 -5.346 6.408 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.645 -5.788 7.824 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.310 -4.705 6.646 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.575 -6.074 9.985 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.770 -5.112 7.889 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.498 -6.480 11.230 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.710 -6.401 11.218 1.00 0.00 H new ATOM 350 N PHE A 176 4.732 -4.028 9.561 1.00 0.00 N ATOM 351 CA PHE A 176 5.162 -3.807 10.935 1.00 0.00 C ATOM 352 C PHE A 176 6.301 -2.788 10.983 1.00 0.00 C ATOM 353 O PHE A 176 7.032 -2.707 11.970 1.00 0.00 O ATOM 354 CB PHE A 176 5.611 -5.128 11.563 1.00 0.00 C ATOM 355 CG PHE A 176 5.637 -5.105 13.064 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.549 -4.638 13.783 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.750 -5.554 13.757 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.569 -4.618 15.165 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.777 -5.537 15.140 1.00 0.00 C ATOM 360 CZ PHE A 176 5.685 -5.068 15.843 1.00 0.00 C ATOM 0 H PHE A 176 5.268 -4.737 9.061 1.00 0.00 H new ATOM 0 HA PHE A 176 4.320 -3.412 11.503 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.943 -5.923 11.232 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.607 -5.375 11.195 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.674 -4.285 13.257 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.606 -5.921 13.211 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.714 -4.251 15.713 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.650 -5.890 15.669 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.704 -5.053 16.923 1.00 0.00 H new ATOM 370 N LEU A 177 6.441 -2.014 9.909 1.00 0.00 N ATOM 371 CA LEU A 177 7.484 -1.000 9.820 1.00 0.00 C ATOM 372 C LEU A 177 7.028 0.323 10.440 1.00 0.00 C ATOM 373 O LEU A 177 7.763 0.938 11.212 1.00 0.00 O ATOM 374 CB LEU A 177 7.891 -0.783 8.360 1.00 0.00 C ATOM 375 CG LEU A 177 8.966 -1.738 7.843 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.325 -1.407 6.402 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.200 -1.680 8.729 1.00 0.00 C ATOM 0 H LEU A 177 5.841 -2.072 9.086 1.00 0.00 H new ATOM 0 HA LEU A 177 8.347 -1.358 10.382 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.005 -0.882 7.733 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.249 0.240 8.246 1.00 0.00 H new ATOM 0 HG LEU A 177 8.569 -2.753 7.873 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.092 -2.097 6.050 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.438 -1.500 5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.703 -0.386 6.346 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.955 -2.366 8.346 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.599 -0.666 8.731 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.932 -1.966 9.746 1.00 0.00 H new ATOM 389 N PRO A 178 5.807 0.786 10.106 1.00 0.00 N ATOM 390 CA PRO A 178 5.261 2.045 10.629 1.00 0.00 C ATOM 391 C PRO A 178 4.884 1.961 12.107 1.00 0.00 C ATOM 392 O PRO A 178 4.482 2.959 12.707 1.00 0.00 O ATOM 393 CB PRO A 178 4.002 2.283 9.776 1.00 0.00 C ATOM 394 CG PRO A 178 4.082 1.299 8.659 1.00 0.00 C ATOM 395 CD PRO A 178 4.861 0.137 9.191 1.00 0.00 C ATOM 0 HA PRO A 178 5.995 2.848 10.568 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.096 2.135 10.364 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.973 3.305 9.397 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.087 0.989 8.340 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.575 1.734 7.790 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.222 -0.579 9.708 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.372 -0.408 8.397 1.00 0.00 H new ATOM 403 N LEU A 179 5.010 0.774 12.693 1.00 0.00 N ATOM 404 CA LEU A 179 4.677 0.581 14.099 1.00 0.00 C ATOM 405 C LEU A 179 5.697 1.267 14.998 1.00 0.00 C ATOM 406 O LEU A 179 5.374 2.215 15.714 1.00 0.00 O ATOM 407 CB LEU A 179 4.612 -0.912 14.428 1.00 0.00 C ATOM 408 CG LEU A 179 3.270 -1.580 14.132 1.00 0.00 C ATOM 409 CD1 LEU A 179 2.142 -0.849 14.843 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.017 -1.625 12.633 1.00 0.00 C ATOM 0 H LEU A 179 5.339 -0.066 12.217 1.00 0.00 H new ATOM 0 HA LEU A 179 3.700 1.029 14.281 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.390 -1.427 13.864 1.00 0.00 H new ATOM 0 HB3 LEU A 179 4.843 -1.046 15.485 1.00 0.00 H new ATOM 0 HG LEU A 179 3.304 -2.603 14.506 1.00 0.00 H new ATOM 0 HD11 LEU A 179 1.194 -1.339 14.621 1.00 0.00 H new ATOM 0 HD12 LEU A 179 2.317 -0.868 15.919 1.00 0.00 H new ATOM 0 HD13 LEU A 179 2.105 0.185 14.500 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.057 -2.104 12.440 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.002 -0.610 12.236 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.810 -2.193 12.147 1.00 0.00 H new ATOM 422 N ARG A 180 6.930 0.779 14.953 1.00 0.00 N ATOM 423 CA ARG A 180 8.005 1.343 15.762 1.00 0.00 C ATOM 424 C ARG A 180 8.718 2.464 15.013 1.00 0.00 C ATOM 425 O ARG A 180 9.932 2.636 15.142 1.00 0.00 O ATOM 426 CB ARG A 180 9.005 0.253 16.157 1.00 0.00 C ATOM 427 CG ARG A 180 9.729 -0.377 14.972 1.00 0.00 C ATOM 428 CD ARG A 180 9.001 -1.603 14.428 1.00 0.00 C ATOM 429 NE ARG A 180 8.259 -2.323 15.461 1.00 0.00 N ATOM 430 CZ ARG A 180 8.835 -3.002 16.451 1.00 0.00 C ATOM 431 NH1 ARG A 180 10.158 -3.058 16.544 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.087 -3.626 17.351 1.00 0.00 N ATOM 0 H ARG A 180 7.211 -0.006 14.365 1.00 0.00 H new ATOM 0 HA ARG A 180 7.564 1.761 16.667 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.743 0.679 16.837 1.00 0.00 H new ATOM 0 HB3 ARG A 180 8.479 -0.528 16.706 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.832 0.363 14.178 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.737 -0.661 15.275 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.313 -1.293 13.642 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.725 -2.277 13.970 1.00 0.00 H new ATOM 0 HE ARG A 180 7.240 -2.304 15.421 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.738 -2.579 15.855 1.00 0.00 H new ATOM 0 HH12 ARG A 180 10.594 -3.580 17.304 1.00 0.00 H new ATOM 0 HH21 ARG A 180 7.070 -3.586 17.285 1.00 0.00 H new ATOM 0 HH22 ARG A 180 8.529 -4.146 18.109 1.00 0.00 H new HETATM 446 N HSL A 181 7.913 3.247 14.207 1.00 0.00 N HETATM 447 CA HSL A 181 8.435 4.353 13.430 1.00 0.00 C HETATM 448 C HSL A 181 7.820 5.684 13.838 1.00 0.00 C HETATM 449 O HSL A 181 8.052 6.324 14.837 1.00 0.00 O HETATM 450 CB HSL A 181 8.119 4.272 11.946 1.00 0.00 C HETATM 451 CG HSL A 181 6.871 5.135 11.841 1.00 0.00 C HETATM 452 OD HSL A 181 6.945 6.065 12.892 1.00 0.00 O HETATM 0 HG3 HSL A 181 6.828 5.641 10.876 1.00 0.00 H new HETATM 0 HG2 HSL A 181 5.970 4.527 11.922 1.00 0.00 H new HETATM 0 HB3 HSL A 181 8.934 4.657 11.334 1.00 0.00 H new HETATM 0 HB2 HSL A 181 7.935 3.247 11.623 1.00 0.00 H new HETATM 0 HA HSL A 181 9.506 4.289 13.620 1.00 0.00 H new TER 459 HSL A 181