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= -0.0306 X(o=-0.031,f=0) USER MOD Single : A 158 SER OG : rot 180:sc= 0.0665 USER MOD Single : A 175 TYR OH : rot 72:sc= 0.0715 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -2.497 -4.013 -16.423 1.00 0.00 N ATOM 2 CA PHE A 155 -3.316 -2.775 -16.512 1.00 0.00 C ATOM 3 C PHE A 155 -2.434 -1.532 -16.550 1.00 0.00 C ATOM 4 O PHE A 155 -1.216 -1.622 -16.404 1.00 0.00 O ATOM 5 CB PHE A 155 -4.252 -2.724 -15.303 1.00 0.00 C ATOM 6 CG PHE A 155 -5.136 -3.931 -15.177 1.00 0.00 C ATOM 7 CD1 PHE A 155 -6.331 -4.006 -15.872 1.00 0.00 C ATOM 8 CD2 PHE A 155 -4.769 -4.992 -14.363 1.00 0.00 C ATOM 9 CE1 PHE A 155 -7.147 -5.116 -15.759 1.00 0.00 C ATOM 10 CE2 PHE A 155 -5.581 -6.104 -14.246 1.00 0.00 C ATOM 11 CZ PHE A 155 -6.770 -6.167 -14.944 1.00 0.00 C ATOM 0 HA PHE A 155 -3.895 -2.793 -17.435 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -3.656 -2.624 -14.396 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -4.876 -1.833 -15.374 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -6.629 -3.187 -16.510 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -3.839 -4.949 -13.815 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -8.077 -5.162 -16.306 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -5.285 -6.924 -13.608 1.00 0.00 H new ATOM 0 HZ PHE A 155 -7.405 -7.036 -14.854 1.00 0.00 H new ATOM 23 N LEU A 156 -3.061 -0.375 -16.741 1.00 0.00 N ATOM 24 CA LEU A 156 -2.343 0.890 -16.799 1.00 0.00 C ATOM 25 C LEU A 156 -3.294 2.063 -16.580 1.00 0.00 C ATOM 26 O LEU A 156 -3.708 2.725 -17.533 1.00 0.00 O ATOM 27 CB LEU A 156 -1.643 1.051 -18.153 1.00 0.00 C ATOM 28 CG LEU A 156 -0.496 0.078 -18.426 1.00 0.00 C ATOM 29 CD1 LEU A 156 0.094 0.326 -19.805 1.00 0.00 C ATOM 30 CD2 LEU A 156 0.579 0.205 -17.355 1.00 0.00 C ATOM 0 H LEU A 156 -4.071 -0.290 -16.859 1.00 0.00 H new ATOM 0 HA LEU A 156 -1.595 0.885 -16.006 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -2.387 0.937 -18.942 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -1.257 2.068 -18.223 1.00 0.00 H new ATOM 0 HG LEU A 156 -0.891 -0.937 -18.397 1.00 0.00 H new ATOM 0 HD11 LEU A 156 0.909 -0.375 -19.983 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -0.678 0.185 -20.562 1.00 0.00 H new ATOM 0 HD13 LEU A 156 0.474 1.346 -19.860 1.00 0.00 H new ATOM 0 HD21 LEU A 156 1.387 -0.495 -17.566 1.00 0.00 H new ATOM 0 HD22 LEU A 156 0.971 1.222 -17.352 1.00 0.00 H new ATOM 0 HD23 LEU A 156 0.149 -0.021 -16.379 1.00 0.00 H new ATOM 42 N GLN A 157 -3.637 2.321 -15.321 1.00 0.00 N ATOM 43 CA GLN A 157 -4.536 3.423 -14.993 1.00 0.00 C ATOM 44 C GLN A 157 -4.582 3.675 -13.492 1.00 0.00 C ATOM 45 O GLN A 157 -4.588 4.825 -13.050 1.00 0.00 O ATOM 46 CB GLN A 157 -5.942 3.143 -15.529 1.00 0.00 C ATOM 47 CG GLN A 157 -6.395 4.132 -16.593 1.00 0.00 C ATOM 48 CD GLN A 157 -7.192 3.472 -17.701 1.00 0.00 C ATOM 49 OE1 GLN A 157 -6.942 3.703 -18.883 1.00 0.00 O ATOM 50 NE2 GLN A 157 -8.161 2.647 -17.321 1.00 0.00 N ATOM 0 H GLN A 157 -3.309 1.786 -14.517 1.00 0.00 H new ATOM 0 HA GLN A 157 -4.148 4.322 -15.471 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -5.969 2.136 -15.945 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -6.649 3.165 -14.700 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -7.002 4.909 -16.127 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -5.522 4.624 -17.022 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -8.333 2.485 -16.329 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -8.733 2.175 -18.021 1.00 0.00 H new ATOM 59 N SER A 158 -4.599 2.607 -12.707 1.00 0.00 N ATOM 60 CA SER A 158 -4.626 2.737 -11.257 1.00 0.00 C ATOM 61 C SER A 158 -3.258 3.178 -10.751 1.00 0.00 C ATOM 62 O SER A 158 -2.606 2.466 -9.987 1.00 0.00 O ATOM 63 CB SER A 158 -5.029 1.412 -10.607 1.00 0.00 C ATOM 64 OG SER A 158 -4.674 0.314 -11.429 1.00 0.00 O ATOM 0 H SER A 158 -4.595 1.646 -13.047 1.00 0.00 H new ATOM 0 HA SER A 158 -5.365 3.491 -10.987 1.00 0.00 H new ATOM 0 HB2 SER A 158 -4.542 1.316 -9.636 1.00 0.00 H new ATOM 0 HB3 SER A 158 -6.104 1.403 -10.427 1.00 0.00 H new ATOM 0 HG SER A 158 -4.940 -0.522 -10.992 1.00 0.00 H new ATOM 70 N ASP A 159 -2.821 4.352 -11.201 1.00 0.00 N ATOM 71 CA ASP A 159 -1.520 4.891 -10.817 1.00 0.00 C ATOM 72 C ASP A 159 -0.399 4.114 -11.503 1.00 0.00 C ATOM 73 O ASP A 159 0.406 4.685 -12.237 1.00 0.00 O ATOM 74 CB ASP A 159 -1.342 4.840 -9.294 1.00 0.00 C ATOM 75 CG ASP A 159 -1.111 6.213 -8.693 1.00 0.00 C ATOM 76 OD1 ASP A 159 -0.092 6.849 -9.041 1.00 0.00 O ATOM 77 OD2 ASP A 159 -1.947 6.653 -7.876 1.00 0.00 O ATOM 0 H ASP A 159 -3.352 4.950 -11.834 1.00 0.00 H new ATOM 0 HA ASP A 159 -1.473 5.932 -11.137 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -2.227 4.393 -8.842 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -0.499 4.193 -9.051 1.00 0.00 H new ATOM 82 N VAL A 160 -0.358 2.809 -11.248 1.00 0.00 N ATOM 83 CA VAL A 160 0.649 1.929 -11.820 1.00 0.00 C ATOM 84 C VAL A 160 1.981 2.155 -11.131 1.00 0.00 C ATOM 85 O VAL A 160 2.497 1.279 -10.437 1.00 0.00 O ATOM 86 CB VAL A 160 0.804 2.148 -13.337 1.00 0.00 C ATOM 87 CG1 VAL A 160 1.853 1.210 -13.915 1.00 0.00 C ATOM 88 CG2 VAL A 160 -0.532 1.963 -14.041 1.00 0.00 C ATOM 0 H VAL A 160 -1.024 2.334 -10.638 1.00 0.00 H new ATOM 0 HA VAL A 160 0.320 0.902 -11.663 1.00 0.00 H new ATOM 0 HB VAL A 160 1.140 3.172 -13.502 1.00 0.00 H new ATOM 0 HG11 VAL A 160 1.945 1.383 -14.987 1.00 0.00 H new ATOM 0 HG12 VAL A 160 2.813 1.397 -13.434 1.00 0.00 H new ATOM 0 HG13 VAL A 160 1.554 0.177 -13.739 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -0.404 2.121 -15.112 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -0.899 0.952 -13.865 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -1.251 2.683 -13.651 1.00 0.00 H new ATOM 98 N PHE A 161 2.518 3.349 -11.314 1.00 0.00 N ATOM 99 CA PHE A 161 3.781 3.731 -10.700 1.00 0.00 C ATOM 100 C PHE A 161 3.581 4.133 -9.237 1.00 0.00 C ATOM 101 O PHE A 161 4.253 5.039 -8.744 1.00 0.00 O ATOM 102 CB PHE A 161 4.424 4.879 -11.478 1.00 0.00 C ATOM 103 CG PHE A 161 5.060 4.445 -12.768 1.00 0.00 C ATOM 104 CD1 PHE A 161 4.281 4.001 -13.824 1.00 0.00 C ATOM 105 CD2 PHE A 161 6.437 4.479 -12.924 1.00 0.00 C ATOM 106 CE1 PHE A 161 4.862 3.599 -15.011 1.00 0.00 C ATOM 107 CE2 PHE A 161 7.023 4.079 -14.109 1.00 0.00 C ATOM 108 CZ PHE A 161 6.235 3.638 -15.154 1.00 0.00 C ATOM 0 H PHE A 161 2.095 4.078 -11.888 1.00 0.00 H new ATOM 0 HA PHE A 161 4.445 2.867 -10.729 1.00 0.00 H new ATOM 0 HB2 PHE A 161 3.666 5.633 -11.691 1.00 0.00 H new ATOM 0 HB3 PHE A 161 5.179 5.354 -10.852 1.00 0.00 H new ATOM 0 HD1 PHE A 161 3.207 3.969 -13.718 1.00 0.00 H new ATOM 0 HD2 PHE A 161 7.058 4.822 -12.110 1.00 0.00 H new ATOM 0 HE1 PHE A 161 4.243 3.255 -15.826 1.00 0.00 H new ATOM 0 HE2 PHE A 161 8.097 4.111 -14.218 1.00 0.00 H new ATOM 0 HZ PHE A 161 6.692 3.324 -16.081 1.00 0.00 H new ATOM 118 N PHE A 162 2.655 3.466 -8.547 1.00 0.00 N ATOM 119 CA PHE A 162 2.387 3.778 -7.147 1.00 0.00 C ATOM 120 C PHE A 162 1.476 2.746 -6.493 1.00 0.00 C ATOM 121 O PHE A 162 1.535 2.551 -5.279 1.00 0.00 O ATOM 122 CB PHE A 162 1.759 5.159 -7.009 1.00 0.00 C ATOM 123 CG PHE A 162 2.761 6.268 -6.842 1.00 0.00 C ATOM 124 CD1 PHE A 162 3.667 6.249 -5.794 1.00 0.00 C ATOM 125 CD2 PHE A 162 2.797 7.327 -7.735 1.00 0.00 C ATOM 126 CE1 PHE A 162 4.589 7.267 -5.638 1.00 0.00 C ATOM 127 CE2 PHE A 162 3.717 8.348 -7.585 1.00 0.00 C ATOM 128 CZ PHE A 162 4.614 8.317 -6.535 1.00 0.00 C ATOM 0 H PHE A 162 2.084 2.714 -8.932 1.00 0.00 H new ATOM 0 HA PHE A 162 3.349 3.760 -6.635 1.00 0.00 H new ATOM 0 HB2 PHE A 162 1.151 5.361 -7.891 1.00 0.00 H new ATOM 0 HB3 PHE A 162 1.086 5.158 -6.151 1.00 0.00 H new ATOM 0 HD1 PHE A 162 3.653 5.429 -5.091 1.00 0.00 H new ATOM 0 HD2 PHE A 162 2.098 7.355 -8.558 1.00 0.00 H new ATOM 0 HE1 PHE A 162 5.289 7.241 -4.816 1.00 0.00 H new ATOM 0 HE2 PHE A 162 3.734 9.168 -8.287 1.00 0.00 H new ATOM 0 HZ PHE A 162 5.334 9.113 -6.416 1.00 0.00 H new ATOM 138 N LEU A 163 0.637 2.078 -7.282 1.00 0.00 N ATOM 139 CA LEU A 163 -0.254 1.073 -6.726 1.00 0.00 C ATOM 140 C LEU A 163 0.582 0.030 -6.009 1.00 0.00 C ATOM 141 O LEU A 163 0.336 -0.297 -4.850 1.00 0.00 O ATOM 142 CB LEU A 163 -1.092 0.419 -7.824 1.00 0.00 C ATOM 143 CG LEU A 163 -2.460 -0.089 -7.371 1.00 0.00 C ATOM 144 CD1 LEU A 163 -2.308 -1.320 -6.492 1.00 0.00 C ATOM 145 CD2 LEU A 163 -3.221 1.005 -6.634 1.00 0.00 C ATOM 0 H LEU A 163 0.558 2.213 -8.290 1.00 0.00 H new ATOM 0 HA LEU A 163 -0.941 1.546 -6.025 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -1.236 1.140 -8.629 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -0.530 -0.417 -8.241 1.00 0.00 H new ATOM 0 HG LEU A 163 -3.033 -0.368 -8.256 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -3.293 -1.667 -6.179 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -1.807 -2.108 -7.053 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -1.716 -1.068 -5.612 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -4.193 0.624 -6.320 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -2.653 1.317 -5.758 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -3.363 1.859 -7.297 1.00 0.00 H new ATOM 157 N PHE A 164 1.610 -0.441 -6.700 1.00 0.00 N ATOM 158 CA PHE A 164 2.542 -1.404 -6.135 1.00 0.00 C ATOM 159 C PHE A 164 1.819 -2.502 -5.360 1.00 0.00 C ATOM 160 O PHE A 164 2.283 -2.933 -4.305 1.00 0.00 O ATOM 161 CB PHE A 164 3.518 -0.662 -5.224 1.00 0.00 C ATOM 162 CG PHE A 164 4.944 -1.112 -5.373 1.00 0.00 C ATOM 163 CD1 PHE A 164 5.618 -0.933 -6.569 1.00 0.00 C ATOM 164 CD2 PHE A 164 5.608 -1.711 -4.315 1.00 0.00 C ATOM 165 CE1 PHE A 164 6.930 -1.345 -6.708 1.00 0.00 C ATOM 166 CE2 PHE A 164 6.920 -2.124 -4.448 1.00 0.00 C ATOM 167 CZ PHE A 164 7.582 -1.940 -5.646 1.00 0.00 C ATOM 0 H PHE A 164 1.820 -0.169 -7.660 1.00 0.00 H new ATOM 0 HA PHE A 164 3.082 -1.890 -6.947 1.00 0.00 H new ATOM 0 HB2 PHE A 164 3.459 0.406 -5.436 1.00 0.00 H new ATOM 0 HB3 PHE A 164 3.209 -0.799 -4.188 1.00 0.00 H new ATOM 0 HD1 PHE A 164 5.113 -0.467 -7.402 1.00 0.00 H new ATOM 0 HD2 PHE A 164 5.095 -1.857 -3.376 1.00 0.00 H new ATOM 0 HE1 PHE A 164 7.445 -1.202 -7.646 1.00 0.00 H new ATOM 0 HE2 PHE A 164 7.427 -2.590 -3.616 1.00 0.00 H new ATOM 0 HZ PHE A 164 8.608 -2.261 -5.752 1.00 0.00 H new ATOM 177 N LEU A 165 0.671 -2.934 -5.888 1.00 0.00 N ATOM 178 CA LEU A 165 -0.145 -3.976 -5.254 1.00 0.00 C ATOM 179 C LEU A 165 -1.125 -3.373 -4.258 1.00 0.00 C ATOM 180 O LEU A 165 -2.197 -3.926 -4.019 1.00 0.00 O ATOM 181 CB LEU A 165 0.723 -5.009 -4.528 1.00 0.00 C ATOM 182 CG LEU A 165 0.235 -6.453 -4.632 1.00 0.00 C ATOM 183 CD1 LEU A 165 1.128 -7.378 -3.820 1.00 0.00 C ATOM 184 CD2 LEU A 165 -1.210 -6.556 -4.168 1.00 0.00 C ATOM 0 H LEU A 165 0.282 -2.576 -6.760 1.00 0.00 H new ATOM 0 HA LEU A 165 -0.695 -4.472 -6.054 1.00 0.00 H new ATOM 0 HB2 LEU A 165 1.736 -4.954 -4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 165 0.780 -4.736 -3.474 1.00 0.00 H new ATOM 0 HG LEU A 165 0.285 -6.763 -5.676 1.00 0.00 H new ATOM 0 HD11 LEU A 165 0.765 -8.402 -3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 165 2.149 -7.322 -4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 165 1.111 -7.074 -2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -1.545 -7.590 -4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -1.283 -6.230 -3.131 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -1.839 -5.922 -4.793 1.00 0.00 H new ATOM 196 N LEU A 166 -0.738 -2.250 -3.666 1.00 0.00 N ATOM 197 CA LEU A 166 -1.562 -1.577 -2.675 1.00 0.00 C ATOM 198 C LEU A 166 -1.148 -0.105 -2.555 1.00 0.00 C ATOM 199 O LEU A 166 0.041 0.207 -2.470 1.00 0.00 O ATOM 200 CB LEU A 166 -1.409 -2.297 -1.326 1.00 0.00 C ATOM 201 CG LEU A 166 -2.709 -2.643 -0.575 1.00 0.00 C ATOM 202 CD1 LEU A 166 -3.152 -1.487 0.306 1.00 0.00 C ATOM 203 CD2 LEU A 166 -3.827 -3.029 -1.537 1.00 0.00 C ATOM 0 H LEU A 166 0.149 -1.785 -3.858 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.608 -1.609 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -0.857 -3.222 -1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -0.796 -1.674 -0.675 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.496 -3.504 0.058 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -4.072 -1.757 0.825 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -2.374 -1.268 1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -3.329 -0.606 -0.311 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -4.728 -3.266 -0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -4.030 -2.197 -2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -3.523 -3.900 -2.117 1.00 0.00 H new ATOM 215 N PRO A 167 -2.125 0.822 -2.565 1.00 0.00 N ATOM 216 CA PRO A 167 -1.875 2.265 -2.480 1.00 0.00 C ATOM 217 C PRO A 167 -0.745 2.653 -1.531 1.00 0.00 C ATOM 218 O PRO A 167 0.101 3.479 -1.876 1.00 0.00 O ATOM 219 CB PRO A 167 -3.213 2.841 -1.984 1.00 0.00 C ATOM 220 CG PRO A 167 -4.179 1.694 -1.926 1.00 0.00 C ATOM 221 CD PRO A 167 -3.560 0.551 -2.681 1.00 0.00 C ATOM 0 HA PRO A 167 -1.549 2.652 -3.446 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -3.097 3.300 -1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -3.574 3.618 -2.658 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -4.377 1.410 -0.892 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -5.135 1.974 -2.368 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -3.826 -0.412 -2.245 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -3.885 0.531 -3.721 1.00 0.00 H new ATOM 229 N PRO A 168 -0.711 2.083 -0.322 1.00 0.00 N ATOM 230 CA PRO A 168 0.309 2.390 0.661 1.00 0.00 C ATOM 231 C PRO A 168 1.531 1.495 0.521 1.00 0.00 C ATOM 232 O PRO A 168 1.533 0.341 0.949 1.00 0.00 O ATOM 233 CB PRO A 168 -0.428 2.139 1.964 1.00 0.00 C ATOM 234 CG PRO A 168 -1.327 0.992 1.661 1.00 0.00 C ATOM 235 CD PRO A 168 -1.669 1.098 0.196 1.00 0.00 C ATOM 0 HA PRO A 168 0.712 3.399 0.569 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.263 1.900 2.773 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.994 3.017 2.277 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.834 0.044 1.878 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.227 1.031 2.274 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.566 0.137 -0.308 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.698 1.426 0.049 1.00 0.00 H new ATOM 243 N ILE A 169 2.562 2.048 -0.096 1.00 0.00 N ATOM 244 CA ILE A 169 3.811 1.334 -0.329 1.00 0.00 C ATOM 245 C ILE A 169 4.581 1.133 0.967 1.00 0.00 C ATOM 246 O ILE A 169 5.097 0.052 1.240 1.00 0.00 O ATOM 247 CB ILE A 169 4.702 2.119 -1.331 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.002 1.270 -2.569 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.005 2.594 -0.678 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.535 1.912 -3.857 1.00 0.00 C ATOM 0 H ILE A 169 2.559 3.004 -0.450 1.00 0.00 H new ATOM 0 HA ILE A 169 3.559 0.358 -0.744 1.00 0.00 H new ATOM 0 HB ILE A 169 4.145 3.003 -1.640 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.076 1.091 -2.628 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.522 0.297 -2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.601 3.139 -1.410 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.773 3.249 0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.568 1.732 -0.321 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.777 1.261 -4.697 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.457 2.066 -3.817 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.034 2.872 -3.987 1.00 0.00 H new ATOM 262 N ILE A 170 4.679 2.205 1.735 1.00 0.00 N ATOM 263 CA ILE A 170 5.415 2.203 2.984 1.00 0.00 C ATOM 264 C ILE A 170 4.671 1.468 4.095 1.00 0.00 C ATOM 265 O ILE A 170 5.267 0.683 4.833 1.00 0.00 O ATOM 266 CB ILE A 170 5.722 3.637 3.417 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.415 4.404 3.608 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.624 4.312 2.390 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.493 5.878 3.266 1.00 0.00 C ATOM 0 H ILE A 170 4.249 3.102 1.508 1.00 0.00 H new ATOM 0 HA ILE A 170 6.347 1.666 2.808 1.00 0.00 H new ATOM 0 HB ILE A 170 6.254 3.629 4.369 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.644 3.942 2.991 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.097 4.301 4.646 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.837 5.333 2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.558 3.756 2.305 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.123 4.330 1.422 1.00 0.00 H new ATOM 0 HD11 ILE A 170 3.521 6.342 3.431 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.237 6.360 3.900 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.777 5.994 2.220 1.00 0.00 H new ATOM 281 N LEU A 171 3.371 1.708 4.208 1.00 0.00 N ATOM 282 CA LEU A 171 2.570 1.042 5.227 1.00 0.00 C ATOM 283 C LEU A 171 2.524 -0.456 4.943 1.00 0.00 C ATOM 284 O LEU A 171 2.907 -1.274 5.779 1.00 0.00 O ATOM 285 CB LEU A 171 1.151 1.618 5.259 1.00 0.00 C ATOM 286 CG LEU A 171 0.711 2.181 6.611 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.864 1.132 7.701 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.511 3.427 6.952 1.00 0.00 C ATOM 0 H LEU A 171 2.852 2.353 3.612 1.00 0.00 H new ATOM 0 HA LEU A 171 3.029 1.210 6.201 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.080 2.409 4.513 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.451 0.836 4.963 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.342 2.455 6.545 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.546 1.551 8.656 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.247 0.266 7.461 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.908 0.827 7.768 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.186 3.815 7.917 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.571 3.177 7.000 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.351 4.184 6.184 1.00 0.00 H new ATOM 300 N ASP A 172 2.066 -0.798 3.744 1.00 0.00 N ATOM 301 CA ASP A 172 1.979 -2.187 3.311 1.00 0.00 C ATOM 302 C ASP A 172 3.357 -2.745 2.943 1.00 0.00 C ATOM 303 O ASP A 172 3.464 -3.883 2.483 1.00 0.00 O ATOM 304 CB ASP A 172 1.030 -2.314 2.117 1.00 0.00 C ATOM 305 CG ASP A 172 -0.009 -3.399 2.316 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.055 -3.113 2.935 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.224 -4.536 1.853 1.00 0.00 O ATOM 0 H ASP A 172 1.746 -0.124 3.048 1.00 0.00 H new ATOM 0 HA ASP A 172 1.588 -2.770 4.145 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.528 -1.360 1.952 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.608 -2.529 1.218 1.00 0.00 H new ATOM 312 N ALA A 173 4.410 -1.952 3.149 1.00 0.00 N ATOM 313 CA ALA A 173 5.761 -2.399 2.833 1.00 0.00 C ATOM 314 C ALA A 173 6.189 -3.458 3.836 1.00 0.00 C ATOM 315 O ALA A 173 6.184 -4.652 3.535 1.00 0.00 O ATOM 316 CB ALA A 173 6.734 -1.227 2.849 1.00 0.00 C ATOM 0 H ALA A 173 4.352 -1.007 3.529 1.00 0.00 H new ATOM 0 HA ALA A 173 5.768 -2.828 1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.736 -1.583 2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.426 -0.488 2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.737 -0.770 3.839 1.00 0.00 H new ATOM 322 N GLY A 174 6.518 -3.017 5.042 1.00 0.00 N ATOM 323 CA GLY A 174 6.897 -3.940 6.087 1.00 0.00 C ATOM 324 C GLY A 174 5.709 -4.287 6.962 1.00 0.00 C ATOM 325 O GLY A 174 5.759 -5.231 7.752 1.00 0.00 O ATOM 0 H GLY A 174 6.529 -2.034 5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.305 -4.849 5.644 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.686 -3.500 6.697 1.00 0.00 H new ATOM 329 N TYR A 175 4.632 -3.513 6.812 1.00 0.00 N ATOM 330 CA TYR A 175 3.408 -3.715 7.575 1.00 0.00 C ATOM 331 C TYR A 175 3.614 -3.353 9.043 1.00 0.00 C ATOM 332 O TYR A 175 2.944 -2.469 9.575 1.00 0.00 O ATOM 333 CB TYR A 175 2.927 -5.163 7.450 1.00 0.00 C ATOM 334 CG TYR A 175 1.647 -5.309 6.661 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.584 -4.435 6.860 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.498 -6.318 5.719 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.589 -4.563 6.140 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.328 -6.452 4.995 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.711 -5.573 5.210 1.00 0.00 C ATOM 340 OH TYR A 175 -1.878 -5.704 4.492 1.00 0.00 O ATOM 0 H TYR A 175 4.588 -2.731 6.158 1.00 0.00 H new ATOM 0 HA TYR A 175 2.644 -3.056 7.163 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.707 -5.756 6.974 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.778 -5.575 8.448 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.676 -3.643 7.589 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.310 -7.010 5.549 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.405 -3.875 6.305 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.229 -7.241 4.265 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.946 -4.974 3.842 1.00 0.00 H new ATOM 350 N PHE A 176 4.551 -4.038 9.688 1.00 0.00 N ATOM 351 CA PHE A 176 4.851 -3.786 11.090 1.00 0.00 C ATOM 352 C PHE A 176 6.051 -2.850 11.239 1.00 0.00 C ATOM 353 O PHE A 176 6.390 -2.437 12.348 1.00 0.00 O ATOM 354 CB PHE A 176 5.118 -5.103 11.822 1.00 0.00 C ATOM 355 CG PHE A 176 6.041 -6.028 11.080 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.413 -5.944 11.254 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.536 -6.982 10.211 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.264 -6.794 10.574 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.383 -7.836 9.528 1.00 0.00 C ATOM 360 CZ PHE A 176 7.748 -7.741 9.709 1.00 0.00 C ATOM 0 H PHE A 176 5.116 -4.772 9.261 1.00 0.00 H new ATOM 0 HA PHE A 176 3.983 -3.300 11.536 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.546 -4.885 12.801 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.170 -5.612 11.995 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.822 -5.206 11.928 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.469 -7.060 10.065 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.332 -6.719 10.718 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.977 -8.576 8.854 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.412 -8.405 9.176 1.00 0.00 H new ATOM 370 N LEU A 177 6.689 -2.513 10.118 1.00 0.00 N ATOM 371 CA LEU A 177 7.843 -1.621 10.136 1.00 0.00 C ATOM 372 C LEU A 177 7.424 -0.182 10.443 1.00 0.00 C ATOM 373 O LEU A 177 8.053 0.491 11.259 1.00 0.00 O ATOM 374 CB LEU A 177 8.590 -1.681 8.800 1.00 0.00 C ATOM 375 CG LEU A 177 9.265 -3.019 8.501 1.00 0.00 C ATOM 376 CD1 LEU A 177 10.045 -2.944 7.197 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.177 -3.424 9.648 1.00 0.00 C ATOM 0 H LEU A 177 6.426 -2.844 9.190 1.00 0.00 H new ATOM 0 HA LEU A 177 8.512 -1.957 10.928 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.888 -1.457 7.997 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.348 -0.897 8.788 1.00 0.00 H new ATOM 0 HG LEU A 177 8.491 -3.779 8.394 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.519 -3.906 7.001 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.366 -2.701 6.380 1.00 0.00 H new ATOM 0 HD13 LEU A 177 10.810 -2.172 7.275 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.649 -4.379 9.418 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.945 -2.664 9.788 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.591 -3.520 10.562 1.00 0.00 H new ATOM 389 N PRO A 178 6.350 0.312 9.797 1.00 0.00 N ATOM 390 CA PRO A 178 5.857 1.678 10.017 1.00 0.00 C ATOM 391 C PRO A 178 5.406 1.898 11.461 1.00 0.00 C ATOM 392 O PRO A 178 5.943 1.285 12.384 1.00 0.00 O ATOM 393 CB PRO A 178 4.666 1.797 9.054 1.00 0.00 C ATOM 394 CG PRO A 178 4.852 0.699 8.066 1.00 0.00 C ATOM 395 CD PRO A 178 5.531 -0.411 8.810 1.00 0.00 C ATOM 0 HA PRO A 178 6.631 2.425 9.840 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.719 1.694 9.584 1.00 0.00 H new ATOM 0 HB3 PRO A 178 4.652 2.770 8.563 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.894 0.370 7.662 1.00 0.00 H new ATOM 0 HG3 PRO A 178 5.457 1.031 7.222 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.812 -1.075 9.290 1.00 0.00 H new ATOM 0 HD3 PRO A 178 6.142 -1.026 8.150 1.00 0.00 H new ATOM 403 N LEU A 179 4.421 2.780 11.650 1.00 0.00 N ATOM 404 CA LEU A 179 3.894 3.089 12.977 1.00 0.00 C ATOM 405 C LEU A 179 4.790 4.088 13.694 1.00 0.00 C ATOM 406 O LEU A 179 5.527 3.734 14.615 1.00 0.00 O ATOM 407 CB LEU A 179 3.733 1.820 13.824 1.00 0.00 C ATOM 408 CG LEU A 179 2.367 1.660 14.494 1.00 0.00 C ATOM 409 CD1 LEU A 179 1.251 1.776 13.467 1.00 0.00 C ATOM 410 CD2 LEU A 179 2.285 0.329 15.225 1.00 0.00 C ATOM 0 H LEU A 179 3.971 3.295 10.893 1.00 0.00 H new ATOM 0 HA LEU A 179 2.908 3.535 12.843 1.00 0.00 H new ATOM 0 HB2 LEU A 179 3.914 0.952 13.190 1.00 0.00 H new ATOM 0 HB3 LEU A 179 4.502 1.816 14.596 1.00 0.00 H new ATOM 0 HG LEU A 179 2.246 2.461 15.223 1.00 0.00 H new ATOM 0 HD11 LEU A 179 0.287 1.660 13.962 1.00 0.00 H new ATOM 0 HD12 LEU A 179 1.297 2.754 12.988 1.00 0.00 H new ATOM 0 HD13 LEU A 179 1.368 0.997 12.713 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.307 0.232 15.696 1.00 0.00 H new ATOM 0 HD22 LEU A 179 2.428 -0.485 14.515 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.061 0.285 15.989 1.00 0.00 H new ATOM 422 N ARG A 180 4.720 5.340 13.264 1.00 0.00 N ATOM 423 CA ARG A 180 5.522 6.399 13.864 1.00 0.00 C ATOM 424 C ARG A 180 7.006 6.185 13.577 1.00 0.00 C ATOM 425 O ARG A 180 7.822 6.089 14.496 1.00 0.00 O ATOM 426 CB ARG A 180 5.284 6.447 15.376 1.00 0.00 C ATOM 427 CG ARG A 180 3.815 6.365 15.764 1.00 0.00 C ATOM 428 CD ARG A 180 3.170 7.741 15.805 1.00 0.00 C ATOM 429 NE ARG A 180 2.673 8.151 14.493 1.00 0.00 N ATOM 430 CZ ARG A 180 1.606 8.928 14.309 1.00 0.00 C ATOM 431 NH1 ARG A 180 0.922 9.394 15.348 1.00 0.00 N ATOM 432 NH2 ARG A 180 1.225 9.245 13.080 1.00 0.00 N ATOM 0 H ARG A 180 4.116 5.648 12.502 1.00 0.00 H new ATOM 0 HA ARG A 180 5.219 7.349 13.423 1.00 0.00 H new ATOM 0 HB2 ARG A 180 5.822 5.624 15.846 1.00 0.00 H new ATOM 0 HB3 ARG A 180 5.705 7.371 15.773 1.00 0.00 H new ATOM 0 HG2 ARG A 180 3.284 5.735 15.051 1.00 0.00 H new ATOM 0 HG3 ARG A 180 3.722 5.889 16.740 1.00 0.00 H new ATOM 0 HD2 ARG A 180 2.346 7.734 16.519 1.00 0.00 H new ATOM 0 HD3 ARG A 180 3.896 8.471 16.162 1.00 0.00 H new ATOM 0 HE ARG A 180 3.174 7.822 13.667 1.00 0.00 H new ATOM 0 HH11 ARG A 180 1.212 9.158 16.297 1.00 0.00 H new ATOM 0 HH12 ARG A 180 0.107 9.988 15.197 1.00 0.00 H new ATOM 0 HH21 ARG A 180 1.748 8.894 12.278 1.00 0.00 H new ATOM 0 HH22 ARG A 180 0.409 9.840 12.937 1.00 0.00 H new HETATM 446 N HSL A 181 7.345 6.109 12.239 1.00 0.00 N HETATM 447 CA HSL A 181 8.710 5.908 11.797 1.00 0.00 C HETATM 448 C HSL A 181 9.222 7.070 10.957 1.00 0.00 C HETATM 449 O HSL A 181 9.029 8.249 11.141 1.00 0.00 O HETATM 450 CB HSL A 181 8.890 4.712 10.875 1.00 0.00 C HETATM 451 CG HSL A 181 10.013 5.179 9.961 1.00 0.00 C HETATM 452 OD HSL A 181 9.950 6.581 9.937 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.981 4.840 10.331 1.00 0.00 H new HETATM 0 HG2 HSL A 181 9.894 4.768 8.959 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.161 3.811 11.425 1.00 0.00 H new HETATM 0 HB2 HSL A 181 7.980 4.485 10.319 1.00 0.00 H new HETATM 0 HA HSL A 181 9.247 5.781 12.737 1.00 0.00 H new TER 459 HSL A 181