USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -91:sc= -1.25! (180deg=-3.21!) USER MOD Single : A 12 SER OG : rot 180:sc= -0.724 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.700 3.336 -1.889 1.00 0.00 N ATOM 2 CA GLY A 1 3.005 3.949 -2.063 1.00 0.00 C ATOM 3 C GLY A 1 4.005 3.015 -2.719 1.00 0.00 C ATOM 4 O GLY A 1 4.778 3.430 -3.581 1.00 0.00 O ATOM 0 H2 GLY A 1 1.110 3.532 -2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.902 4.849 -2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.388 4.261 -1.092 1.00 0.00 H new ATOM 8 N LEU A 2 3.989 1.749 -2.308 1.00 0.00 N ATOM 9 CA LEU A 2 4.902 0.753 -2.860 1.00 0.00 C ATOM 10 C LEU A 2 4.153 -0.540 -3.187 1.00 0.00 C ATOM 11 O LEU A 2 3.400 -1.051 -2.359 1.00 0.00 O ATOM 12 CB LEU A 2 6.042 0.464 -1.878 1.00 0.00 C ATOM 13 CG LEU A 2 5.708 0.698 -0.402 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.399 -0.335 0.475 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.107 2.107 0.015 1.00 0.00 C ATOM 0 H LEU A 2 3.354 1.390 -1.595 1.00 0.00 H new ATOM 0 HA LEU A 2 5.326 1.155 -3.780 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.353 -0.573 -2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.896 1.088 -2.144 1.00 0.00 H new ATOM 0 HG LEU A 2 4.631 0.590 -0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.149 -0.151 1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.066 -1.334 0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.478 -0.262 0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.863 2.258 1.067 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.179 2.240 -0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.565 2.833 -0.591 1.00 0.00 H new ATOM 27 N PRO A 3 4.343 -1.084 -4.405 1.00 0.00 N ATOM 28 CA PRO A 3 3.675 -2.316 -4.841 1.00 0.00 C ATOM 29 C PRO A 3 3.643 -3.395 -3.765 1.00 0.00 C ATOM 30 O PRO A 3 2.728 -4.217 -3.728 1.00 0.00 O ATOM 31 CB PRO A 3 4.525 -2.760 -6.028 1.00 0.00 C ATOM 32 CG PRO A 3 5.036 -1.490 -6.614 1.00 0.00 C ATOM 33 CD PRO A 3 5.221 -0.536 -5.462 1.00 0.00 C ATOM 0 HA PRO A 3 2.625 -2.147 -5.080 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.342 -3.408 -5.711 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.934 -3.322 -6.751 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.978 -1.655 -7.137 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.333 -1.088 -7.343 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.261 -0.497 -5.138 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.934 0.480 -5.734 1.00 0.00 H new ATOM 41 N ILE A 4 4.640 -3.389 -2.890 1.00 0.00 N ATOM 42 CA ILE A 4 4.707 -4.372 -1.819 1.00 0.00 C ATOM 43 C ILE A 4 3.782 -3.984 -0.670 1.00 0.00 C ATOM 44 O ILE A 4 3.527 -2.802 -0.440 1.00 0.00 O ATOM 45 CB ILE A 4 6.142 -4.535 -1.284 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.662 -3.210 -0.729 1.00 0.00 C ATOM 47 CG2 ILE A 4 7.060 -5.053 -2.380 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.553 -3.375 0.481 1.00 0.00 C ATOM 0 H ILE A 4 5.409 -2.718 -2.901 1.00 0.00 H new ATOM 0 HA ILE A 4 4.384 -5.324 -2.240 1.00 0.00 H new ATOM 0 HB ILE A 4 6.128 -5.263 -0.473 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.216 -2.689 -1.510 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.815 -2.578 -0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.071 -5.163 -1.986 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.699 -6.020 -2.730 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.069 -4.347 -3.211 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.887 -2.395 0.823 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.996 -3.868 1.278 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.419 -3.981 0.215 1.00 0.00 H new ATOM 60 N GLY A 5 3.278 -4.982 0.043 1.00 0.00 N ATOM 61 CA GLY A 5 2.383 -4.723 1.153 1.00 0.00 C ATOM 62 C GLY A 5 1.253 -5.731 1.236 1.00 0.00 C ATOM 63 O GLY A 5 1.482 -6.938 1.157 1.00 0.00 O ATOM 0 H GLY A 5 3.474 -5.968 -0.128 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.950 -4.740 2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.965 -3.721 1.052 1.00 0.00 H new ATOM 67 N TRP A 6 0.027 -5.238 1.400 1.00 0.00 N ATOM 68 CA TRP A 6 -1.136 -6.114 1.501 1.00 0.00 C ATOM 69 C TRP A 6 -2.141 -5.848 0.383 1.00 0.00 C ATOM 70 O TRP A 6 -2.732 -6.781 -0.161 1.00 0.00 O ATOM 71 CB TRP A 6 -1.814 -5.937 2.860 1.00 0.00 C ATOM 72 CG TRP A 6 -2.853 -6.977 3.145 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.160 -6.960 2.749 1.00 0.00 C ATOM 74 CD2 TRP A 6 -2.674 -8.187 3.888 1.00 0.00 C ATOM 75 NE1 TRP A 6 -4.804 -8.088 3.201 1.00 0.00 N ATOM 76 CE2 TRP A 6 -3.913 -8.856 3.903 1.00 0.00 C ATOM 77 CE3 TRP A 6 -1.585 -8.771 4.541 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -4.090 -10.078 4.547 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -1.763 -9.984 5.179 1.00 0.00 C ATOM 80 CH2 TRP A 6 -3.007 -10.627 5.177 1.00 0.00 C ATOM 0 H TRP A 6 -0.185 -4.242 1.465 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.784 -7.141 1.400 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.056 -5.967 3.643 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.276 -4.951 2.902 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.620 -6.176 2.166 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.785 -8.316 3.040 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.622 -8.283 4.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.049 -10.575 4.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.929 -10.444 5.688 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.113 -11.575 5.683 1.00 0.00 H new ATOM 91 N TRP A 7 -2.339 -4.577 0.046 1.00 0.00 N ATOM 92 CA TRP A 7 -3.285 -4.210 -1.005 1.00 0.00 C ATOM 93 C TRP A 7 -2.854 -2.929 -1.708 1.00 0.00 C ATOM 94 O TRP A 7 -1.874 -2.298 -1.325 1.00 0.00 O ATOM 95 CB TRP A 7 -4.687 -4.036 -0.415 1.00 0.00 C ATOM 96 CG TRP A 7 -5.786 -4.341 -1.387 1.00 0.00 C ATOM 97 CD1 TRP A 7 -6.877 -3.567 -1.655 1.00 0.00 C ATOM 98 CD2 TRP A 7 -5.902 -5.503 -2.215 1.00 0.00 C ATOM 99 NE1 TRP A 7 -7.666 -4.177 -2.600 1.00 0.00 N ATOM 100 CE2 TRP A 7 -7.090 -5.366 -2.961 1.00 0.00 C ATOM 101 CE3 TRP A 7 -5.120 -6.647 -2.400 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -7.511 -6.329 -3.874 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -5.539 -7.601 -3.308 1.00 0.00 C ATOM 104 CH2 TRP A 7 -6.725 -7.437 -4.036 1.00 0.00 C ATOM 0 H TRP A 7 -1.861 -3.788 0.481 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.302 -5.014 -1.741 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.790 -4.686 0.454 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.799 -3.011 -0.061 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.089 -2.615 -1.192 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -8.539 -3.805 -2.972 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.205 -6.783 -1.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.426 -6.206 -4.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.942 -8.488 -3.459 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.025 -8.200 -4.739 1.00 0.00 H new ATOM 115 N ILE A 8 -3.595 -2.554 -2.743 1.00 0.00 N ATOM 116 CA ILE A 8 -3.292 -1.349 -3.507 1.00 0.00 C ATOM 117 C ILE A 8 -3.290 -0.110 -2.615 1.00 0.00 C ATOM 118 O ILE A 8 -3.872 -0.109 -1.530 1.00 0.00 O ATOM 119 CB ILE A 8 -4.295 -1.138 -4.656 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.527 -2.449 -5.410 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.796 -0.056 -5.604 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.814 -3.148 -5.024 1.00 0.00 C ATOM 0 H ILE A 8 -4.412 -3.068 -3.074 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.296 -1.491 -3.927 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.245 -0.813 -4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.540 -2.246 -6.481 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.688 -3.120 -5.223 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.516 0.081 -6.411 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.679 0.880 -5.058 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.835 -0.354 -6.023 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.913 -4.070 -5.597 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.795 -3.383 -3.960 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.661 -2.495 -5.237 1.00 0.00 H new ATOM 134 N GLU A 9 -2.625 0.942 -3.083 1.00 0.00 N ATOM 135 CA GLU A 9 -2.535 2.194 -2.339 1.00 0.00 C ATOM 136 C GLU A 9 -3.509 3.223 -2.896 1.00 0.00 C ATOM 137 O GLU A 9 -4.192 2.975 -3.890 1.00 0.00 O ATOM 138 CB GLU A 9 -1.103 2.739 -2.401 1.00 0.00 C ATOM 139 CG GLU A 9 -0.572 3.218 -1.058 1.00 0.00 C ATOM 140 CD GLU A 9 0.754 3.948 -1.180 1.00 0.00 C ATOM 141 OE1 GLU A 9 0.921 5.043 -0.644 1.00 0.00 O ATOM 0 H GLU A 9 -2.138 0.952 -3.979 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.799 1.997 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.444 1.961 -2.786 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.069 3.565 -3.111 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.305 3.879 -0.597 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.452 2.363 -0.393 1.00 0.00 H new ATOM 148 N ARG A 10 -3.567 4.379 -2.247 1.00 0.00 N ATOM 149 CA ARG A 10 -4.461 5.449 -2.672 1.00 0.00 C ATOM 150 C ARG A 10 -3.781 6.375 -3.682 1.00 0.00 C ATOM 151 O ARG A 10 -4.354 6.684 -4.727 1.00 0.00 O ATOM 152 CB ARG A 10 -4.937 6.256 -1.464 1.00 0.00 C ATOM 153 CG ARG A 10 -6.330 6.840 -1.635 1.00 0.00 C ATOM 154 CD ARG A 10 -7.405 5.879 -1.150 1.00 0.00 C ATOM 155 NE ARG A 10 -8.491 5.740 -2.116 1.00 0.00 N ATOM 156 CZ ARG A 10 -9.436 4.805 -2.040 1.00 0.00 C ATOM 157 NH1 ARG A 10 -9.433 3.927 -1.046 1.00 0.00 N ATOM 158 NH2 ARG A 10 -10.388 4.749 -2.963 1.00 0.00 N ATOM 0 H ARG A 10 -3.006 4.600 -1.424 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.321 4.989 -3.158 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.926 5.615 -0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.232 7.066 -1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.403 7.777 -1.082 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.500 7.076 -2.686 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.960 4.902 -0.962 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.807 6.234 -0.201 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.528 6.398 -2.895 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.704 3.965 -0.334 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.160 3.213 -0.994 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.395 5.422 -3.730 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.112 4.033 -2.906 1.00 0.00 H new ATOM 172 N PRO A 11 -2.548 6.836 -3.394 1.00 0.00 N ATOM 173 CA PRO A 11 -1.821 7.727 -4.295 1.00 0.00 C ATOM 174 C PRO A 11 -1.156 6.979 -5.445 1.00 0.00 C ATOM 175 O PRO A 11 -1.323 7.338 -6.611 1.00 0.00 O ATOM 176 CB PRO A 11 -0.774 8.367 -3.385 1.00 0.00 C ATOM 177 CG PRO A 11 -0.515 7.354 -2.320 1.00 0.00 C ATOM 178 CD PRO A 11 -1.772 6.531 -2.175 1.00 0.00 C ATOM 0 HA PRO A 11 -2.480 8.447 -4.779 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.137 8.602 -3.936 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.139 9.302 -2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.331 6.721 -2.588 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.263 7.841 -1.378 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.545 5.467 -2.103 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.323 6.801 -1.274 1.00 0.00 H new ATOM 186 N SER A 12 -0.402 5.941 -5.109 1.00 0.00 N ATOM 187 CA SER A 12 0.290 5.140 -6.112 1.00 0.00 C ATOM 188 C SER A 12 0.874 3.873 -5.494 1.00 0.00 C ATOM 189 O SER A 12 1.392 3.897 -4.378 1.00 0.00 O ATOM 190 CB SER A 12 1.405 5.956 -6.775 1.00 0.00 C ATOM 191 OG SER A 12 1.416 7.291 -6.302 1.00 0.00 O ATOM 0 H SER A 12 -0.253 5.633 -4.148 1.00 0.00 H new ATOM 0 HA SER A 12 -0.439 4.852 -6.869 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.369 5.489 -6.574 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.268 5.952 -7.856 1.00 0.00 H new ATOM 0 HG SER A 12 2.138 7.788 -6.741 1.00 0.00 H new ATOM 197 N GLY A 13 0.791 2.770 -6.230 1.00 0.00 N ATOM 198 CA GLY A 13 1.319 1.508 -5.745 1.00 0.00 C ATOM 199 C GLY A 13 0.378 0.811 -4.780 1.00 0.00 C ATOM 200 O GLY A 13 -0.840 0.896 -4.921 1.00 0.00 O ATOM 0 H GLY A 13 0.366 2.727 -7.156 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.515 0.851 -6.593 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.274 1.685 -5.251 1.00 0.00 H new ATOM 204 N TRP A 14 0.952 0.119 -3.799 1.00 0.00 N ATOM 205 CA TRP A 14 0.168 -0.602 -2.799 1.00 0.00 C ATOM 206 C TRP A 14 0.392 -0.002 -1.412 1.00 0.00 C ATOM 207 O TRP A 14 1.136 0.966 -1.263 1.00 0.00 O ATOM 208 CB TRP A 14 0.544 -2.087 -2.802 1.00 0.00 C ATOM 209 CG TRP A 14 -0.107 -2.870 -3.904 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.499 -2.408 -5.129 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.440 -4.262 -3.878 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.055 -3.428 -5.863 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.030 -4.576 -5.117 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.297 -5.270 -2.925 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.474 -5.861 -5.425 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -0.738 -6.545 -3.230 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.321 -6.830 -4.472 1.00 0.00 C ATOM 0 H TRP A 14 1.961 0.042 -3.675 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.888 -0.507 -3.051 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.626 -2.179 -2.893 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.266 -2.525 -1.843 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.388 -1.389 -5.470 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.426 -3.344 -6.809 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.151 -5.059 -1.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -1.923 -6.083 -6.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.631 -7.333 -2.499 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.656 -7.835 -4.681 1.00 0.00 H new ATOM 228 N TYR A 15 -0.252 -0.573 -0.396 1.00 0.00 N ATOM 229 CA TYR A 15 -0.108 -0.067 0.968 1.00 0.00 C ATOM 230 C TYR A 15 0.226 -1.189 1.950 1.00 0.00 C ATOM 231 O TYR A 15 0.238 -2.365 1.588 1.00 0.00 O ATOM 232 CB TYR A 15 -1.384 0.675 1.403 1.00 0.00 C ATOM 233 CG TYR A 15 -2.464 -0.205 2.008 1.00 0.00 C ATOM 234 CD1 TYR A 15 -3.303 0.287 3.003 1.00 0.00 C ATOM 235 CD2 TYR A 15 -2.652 -1.514 1.584 1.00 0.00 C ATOM 236 CE1 TYR A 15 -4.293 -0.502 3.557 1.00 0.00 C ATOM 237 CE2 TYR A 15 -3.640 -2.309 2.133 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.458 -1.798 3.119 1.00 0.00 C ATOM 239 OH TYR A 15 -5.444 -2.586 3.666 1.00 0.00 O ATOM 0 H TYR A 15 -0.872 -1.378 -0.489 1.00 0.00 H new ATOM 0 HA TYR A 15 0.725 0.636 0.977 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.111 1.441 2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.799 1.191 0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.178 1.303 3.348 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.015 -1.918 0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.934 -0.105 4.330 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.771 -3.325 1.792 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.426 -3.471 3.246 1.00 0.00 H new ATOM 249 N PHE A 16 0.499 -0.809 3.194 1.00 0.00 N ATOM 250 CA PHE A 16 0.835 -1.771 4.236 1.00 0.00 C ATOM 251 C PHE A 16 -0.132 -1.656 5.415 1.00 0.00 C ATOM 252 O PHE A 16 -0.470 -0.552 5.842 1.00 0.00 O ATOM 253 CB PHE A 16 2.271 -1.545 4.718 1.00 0.00 C ATOM 254 CG PHE A 16 3.232 -2.609 4.271 1.00 0.00 C ATOM 255 CD1 PHE A 16 3.353 -3.795 4.978 1.00 0.00 C ATOM 256 CD2 PHE A 16 4.017 -2.422 3.144 1.00 0.00 C ATOM 257 CE1 PHE A 16 4.238 -4.774 4.571 1.00 0.00 C ATOM 258 CE2 PHE A 16 4.903 -3.399 2.731 1.00 0.00 C ATOM 259 CZ PHE A 16 5.014 -4.575 3.445 1.00 0.00 C ATOM 0 H PHE A 16 0.494 0.162 3.505 1.00 0.00 H new ATOM 0 HA PHE A 16 0.750 -2.773 3.815 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.619 -0.578 4.355 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.276 -1.497 5.807 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.748 -3.956 5.858 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.935 -1.503 2.583 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.323 -5.693 5.132 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.508 -3.242 1.850 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.707 -5.339 3.124 1.00 0.00 H new ATOM 269 N PRO A 17 -0.589 -2.797 5.962 1.00 0.00 N ATOM 270 CA PRO A 17 -1.517 -2.812 7.093 1.00 0.00 C ATOM 271 C PRO A 17 -0.810 -2.589 8.426 1.00 0.00 C ATOM 272 O PRO A 17 0.358 -2.942 8.588 1.00 0.00 O ATOM 273 CB PRO A 17 -2.107 -4.220 7.029 1.00 0.00 C ATOM 274 CG PRO A 17 -1.015 -5.055 6.456 1.00 0.00 C ATOM 275 CD PRO A 17 -0.241 -4.161 5.518 1.00 0.00 C ATOM 0 HA PRO A 17 -2.258 -2.015 7.032 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.400 -4.573 8.018 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.999 -4.249 6.403 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.369 -5.443 7.244 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.422 -5.915 5.925 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.832 -4.342 5.587 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.527 -4.328 4.479 1.00 0.00 H new ATOM 283 N ILE A 18 -1.526 -2.000 9.380 1.00 0.00 N ATOM 284 CA ILE A 18 -0.966 -1.732 10.699 1.00 0.00 C ATOM 285 C ILE A 18 -1.919 -2.186 11.801 1.00 0.00 C ATOM 286 CB ILE A 18 -0.660 -0.233 10.887 1.00 0.00 C ATOM 287 CG1 ILE A 18 0.150 0.297 9.701 1.00 0.00 C ATOM 288 CG2 ILE A 18 0.090 -0.005 12.191 1.00 0.00 C ATOM 289 CD1 ILE A 18 1.527 -0.317 9.586 1.00 0.00 C ATOM 0 H ILE A 18 -2.494 -1.700 9.263 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.036 -2.296 10.769 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.603 0.312 10.932 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.402 0.106 8.781 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.250 1.378 9.794 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.299 1.058 12.309 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.519 -0.350 13.026 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.028 -0.559 12.173 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.043 0.106 8.724 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.097 -0.104 10.490 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.435 -1.396 9.461 1.00 0.00 H new TER 301 ILE A 18