USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 162 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 Single : A 1 LEU N :NH3+ -126:sc= -0.11 (180deg=-1.29) USER MOD Single : A 6 CYS SG : rot -34:sc= 1.48 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 23.232 20.669 9.746 1.00 0.00 N ATOM 2 CA LEU A 1 24.464 20.041 10.277 1.00 0.00 C ATOM 3 C LEU A 1 25.184 21.016 11.192 1.00 0.00 C ATOM 4 O LEU A 1 25.418 22.162 10.814 1.00 0.00 O ATOM 5 CB LEU A 1 25.399 19.514 9.172 1.00 0.00 C ATOM 6 CG LEU A 1 25.073 18.097 8.662 1.00 0.00 C ATOM 7 CD1 LEU A 1 25.177 17.059 9.781 1.00 0.00 C ATOM 8 CD2 LEU A 1 23.682 17.990 8.039 1.00 0.00 C ATOM 0 H1 LEU A 1 22.416 20.056 9.946 1.00 0.00 H new ATOM 0 H2 LEU A 1 23.090 21.594 10.200 1.00 0.00 H new ATOM 0 H3 LEU A 1 23.324 20.798 8.718 1.00 0.00 H new ATOM 0 HA LEU A 1 24.162 19.164 10.850 1.00 0.00 H new ATOM 0 HB2 LEU A 1 25.365 20.204 8.329 1.00 0.00 H new ATOM 0 HB3 LEU A 1 26.422 19.522 9.549 1.00 0.00 H new ATOM 0 HG LEU A 1 25.816 17.895 7.891 1.00 0.00 H new ATOM 0 HD11 LEU A 1 24.940 16.072 9.385 1.00 0.00 H new ATOM 0 HD12 LEU A 1 26.191 17.056 10.181 1.00 0.00 H new ATOM 0 HD13 LEU A 1 24.474 17.309 10.576 1.00 0.00 H new ATOM 0 HD21 LEU A 1 23.513 16.968 7.699 1.00 0.00 H new ATOM 0 HD22 LEU A 1 22.929 18.255 8.782 1.00 0.00 H new ATOM 0 HD23 LEU A 1 23.610 18.671 7.191 1.00 0.00 H new ATOM 22 N GLU A 2 25.513 20.559 12.401 1.00 0.00 N ATOM 23 CA GLU A 2 26.115 21.362 13.473 1.00 0.00 C ATOM 24 C GLU A 2 27.269 20.606 14.153 1.00 0.00 C ATOM 25 O GLU A 2 27.317 19.372 14.128 1.00 0.00 O ATOM 26 CB GLU A 2 25.050 21.693 14.534 1.00 0.00 C ATOM 27 CG GLU A 2 23.801 22.400 13.992 1.00 0.00 C ATOM 28 CD GLU A 2 22.848 22.732 15.139 1.00 0.00 C ATOM 29 OE1 GLU A 2 22.159 21.811 15.642 1.00 0.00 O ATOM 30 OE2 GLU A 2 22.811 23.906 15.583 1.00 0.00 O ATOM 0 H GLU A 2 25.364 19.587 12.673 1.00 0.00 H new ATOM 0 HA GLU A 2 26.506 22.277 13.027 1.00 0.00 H new ATOM 0 HB2 GLU A 2 24.744 20.768 15.022 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.503 22.323 15.300 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.088 23.313 13.471 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.299 21.762 13.265 1.00 0.00 H new ATOM 37 N ALA A 3 28.181 21.334 14.802 1.00 0.00 N ATOM 38 CA ALA A 3 29.344 20.769 15.486 1.00 0.00 C ATOM 39 C ALA A 3 29.092 20.640 16.999 1.00 0.00 C ATOM 40 O ALA A 3 29.079 21.644 17.714 1.00 0.00 O ATOM 41 CB ALA A 3 30.557 21.653 15.182 1.00 0.00 C ATOM 0 H ALA A 3 28.130 22.351 14.867 1.00 0.00 H new ATOM 0 HA ALA A 3 29.535 19.759 15.122 1.00 0.00 H new ATOM 0 HB1 ALA A 3 31.436 21.249 15.683 1.00 0.00 H new ATOM 0 HB2 ALA A 3 30.731 21.675 14.106 1.00 0.00 H new ATOM 0 HB3 ALA A 3 30.368 22.665 15.540 1.00 0.00 H new ATOM 47 N ILE A 4 28.935 19.396 17.465 1.00 0.00 N ATOM 48 CA ILE A 4 28.646 18.966 18.848 1.00 0.00 C ATOM 49 C ILE A 4 27.259 19.443 19.352 1.00 0.00 C ATOM 50 O ILE A 4 26.948 20.640 19.284 1.00 0.00 O ATOM 51 CB ILE A 4 29.798 19.341 19.821 1.00 0.00 C ATOM 52 CG1 ILE A 4 31.179 18.894 19.274 1.00 0.00 C ATOM 53 CG2 ILE A 4 29.564 18.723 21.214 1.00 0.00 C ATOM 54 CD1 ILE A 4 32.375 19.341 20.122 1.00 0.00 C ATOM 0 H ILE A 4 29.012 18.595 16.838 1.00 0.00 H new ATOM 0 HA ILE A 4 28.591 17.878 18.829 1.00 0.00 H new ATOM 0 HB ILE A 4 29.801 20.427 19.909 1.00 0.00 H new ATOM 0 HG12 ILE A 4 31.190 17.807 19.198 1.00 0.00 H new ATOM 0 HG13 ILE A 4 31.299 19.286 18.264 1.00 0.00 H new ATOM 0 HG21 ILE A 4 30.384 19.000 21.877 1.00 0.00 H new ATOM 0 HG22 ILE A 4 28.625 19.094 21.624 1.00 0.00 H new ATOM 0 HG23 ILE A 4 29.518 17.637 21.127 1.00 0.00 H new ATOM 0 HD11 ILE A 4 33.298 18.985 19.665 1.00 0.00 H new ATOM 0 HD12 ILE A 4 32.395 20.429 20.178 1.00 0.00 H new ATOM 0 HD13 ILE A 4 32.284 18.927 21.126 1.00 0.00 H new ATOM 66 N PRO A 5 26.406 18.544 19.897 1.00 0.00 N ATOM 67 CA PRO A 5 25.108 18.923 20.457 1.00 0.00 C ATOM 68 C PRO A 5 25.274 19.860 21.661 1.00 0.00 C ATOM 69 O PRO A 5 24.700 20.948 21.668 1.00 0.00 O ATOM 70 CB PRO A 5 24.402 17.602 20.799 1.00 0.00 C ATOM 71 CG PRO A 5 25.535 16.596 20.967 1.00 0.00 C ATOM 72 CD PRO A 5 26.596 17.103 19.996 1.00 0.00 C ATOM 0 HA PRO A 5 24.504 19.496 19.753 1.00 0.00 H new ATOM 0 HB2 PRO A 5 23.812 17.692 21.711 1.00 0.00 H new ATOM 0 HB3 PRO A 5 23.718 17.301 20.006 1.00 0.00 H new ATOM 0 HG2 PRO A 5 25.905 16.573 21.992 1.00 0.00 H new ATOM 0 HG3 PRO A 5 25.215 15.584 20.721 1.00 0.00 H new ATOM 0 HD2 PRO A 5 27.597 16.867 20.356 1.00 0.00 H new ATOM 0 HD3 PRO A 5 26.488 16.629 19.020 1.00 0.00 H new ATOM 80 N CYS A 6 26.107 19.479 22.635 1.00 0.00 N ATOM 81 CA CYS A 6 26.498 20.318 23.766 1.00 0.00 C ATOM 82 C CYS A 6 27.154 21.627 23.287 1.00 0.00 C ATOM 83 O CYS A 6 28.179 21.595 22.604 1.00 0.00 O ATOM 84 CB CYS A 6 27.472 19.532 24.665 1.00 0.00 C ATOM 85 SG CYS A 6 26.779 17.923 25.148 1.00 0.00 S ATOM 0 H CYS A 6 26.537 18.554 22.657 1.00 0.00 H new ATOM 0 HA CYS A 6 25.605 20.583 24.332 1.00 0.00 H new ATOM 0 HB2 CYS A 6 28.414 19.380 24.138 1.00 0.00 H new ATOM 0 HB3 CYS A 6 27.697 20.116 25.558 1.00 0.00 H new ATOM 0 HG CYS A 6 25.491 18.029 25.285 1.00 0.00 H new ATOM 91 N SER A 7 26.613 22.777 23.701 1.00 0.00 N ATOM 92 CA SER A 7 27.128 24.117 23.354 1.00 0.00 C ATOM 93 C SER A 7 27.692 24.880 24.567 1.00 0.00 C ATOM 94 O SER A 7 27.875 26.098 24.513 1.00 0.00 O ATOM 95 CB SER A 7 26.039 24.939 22.654 1.00 0.00 C ATOM 96 OG SER A 7 25.605 24.304 21.466 1.00 0.00 O ATOM 0 H SER A 7 25.788 22.809 24.299 1.00 0.00 H new ATOM 0 HA SER A 7 27.964 23.967 22.671 1.00 0.00 H new ATOM 0 HB2 SER A 7 25.193 25.075 23.327 1.00 0.00 H new ATOM 0 HB3 SER A 7 26.423 25.932 22.420 1.00 0.00 H new ATOM 0 HG SER A 7 24.910 24.847 21.040 1.00 0.00 H new ATOM 102 N ILE A 8 27.964 24.159 25.660 1.00 0.00 N ATOM 103 CA ILE A 8 28.431 24.665 26.959 1.00 0.00 C ATOM 104 C ILE A 8 29.459 23.706 27.600 1.00 0.00 C ATOM 105 O ILE A 8 29.475 22.515 27.262 1.00 0.00 O ATOM 106 CB ILE A 8 27.235 24.920 27.921 1.00 0.00 C ATOM 107 CG1 ILE A 8 26.033 23.946 27.841 1.00 0.00 C ATOM 108 CG2 ILE A 8 26.702 26.342 27.700 1.00 0.00 C ATOM 109 CD1 ILE A 8 26.391 22.474 28.063 1.00 0.00 C ATOM 0 H ILE A 8 27.858 23.145 25.663 1.00 0.00 H new ATOM 0 HA ILE A 8 28.931 25.617 26.781 1.00 0.00 H new ATOM 0 HB ILE A 8 27.665 24.757 28.909 1.00 0.00 H new ATOM 0 HG12 ILE A 8 25.292 24.242 28.583 1.00 0.00 H new ATOM 0 HG13 ILE A 8 25.563 24.049 26.863 1.00 0.00 H new ATOM 0 HG21 ILE A 8 25.864 26.525 28.372 1.00 0.00 H new ATOM 0 HG22 ILE A 8 27.494 27.063 27.903 1.00 0.00 H new ATOM 0 HG23 ILE A 8 26.369 26.450 26.668 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.490 21.865 27.989 1.00 0.00 H new ATOM 0 HD12 ILE A 8 27.107 22.155 27.305 1.00 0.00 H new ATOM 0 HD13 ILE A 8 26.831 22.352 29.053 1.00 0.00 H new ATOM 121 N PRO A 9 30.317 24.195 28.522 1.00 0.00 N ATOM 122 CA PRO A 9 31.271 23.357 29.256 1.00 0.00 C ATOM 123 C PRO A 9 30.560 22.411 30.243 1.00 0.00 C ATOM 124 O PRO A 9 29.409 22.665 30.593 1.00 0.00 O ATOM 125 CB PRO A 9 32.178 24.349 29.997 1.00 0.00 C ATOM 126 CG PRO A 9 31.272 25.556 30.229 1.00 0.00 C ATOM 127 CD PRO A 9 30.433 25.584 28.955 1.00 0.00 C ATOM 0 HA PRO A 9 31.832 22.707 28.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.543 23.934 30.937 1.00 0.00 H new ATOM 0 HB3 PRO A 9 33.054 24.613 29.404 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.655 25.436 31.119 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.844 26.475 30.359 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.451 26.018 29.144 1.00 0.00 H new ATOM 0 HD3 PRO A 9 30.909 26.194 28.187 1.00 0.00 H new ATOM 135 N PRO A 10 31.226 21.352 30.743 1.00 0.00 N ATOM 136 CA PRO A 10 30.665 20.462 31.767 1.00 0.00 C ATOM 137 C PRO A 10 30.480 21.154 33.132 1.00 0.00 C ATOM 138 O PRO A 10 31.156 22.137 33.433 1.00 0.00 O ATOM 139 CB PRO A 10 31.650 19.288 31.846 1.00 0.00 C ATOM 140 CG PRO A 10 32.982 19.875 31.385 1.00 0.00 C ATOM 141 CD PRO A 10 32.561 20.918 30.352 1.00 0.00 C ATOM 0 HA PRO A 10 29.659 20.139 31.500 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.719 18.895 32.861 1.00 0.00 H new ATOM 0 HB3 PRO A 10 31.337 18.463 31.206 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.532 20.325 32.211 1.00 0.00 H new ATOM 0 HG3 PRO A 10 33.629 19.114 30.949 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.256 21.757 30.339 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.555 20.493 29.348 1.00 0.00 H new ATOM 149 N GLU A 11 29.621 20.586 33.986 1.00 0.00 N ATOM 150 CA GLU A 11 29.320 20.991 35.376 1.00 0.00 C ATOM 151 C GLU A 11 28.497 22.300 35.476 1.00 0.00 C ATOM 152 O GLU A 11 29.034 23.412 35.435 1.00 0.00 O ATOM 153 CB GLU A 11 30.575 20.996 36.278 1.00 0.00 C ATOM 154 CG GLU A 11 31.501 19.770 36.162 1.00 0.00 C ATOM 155 CD GLU A 11 30.869 18.451 36.621 1.00 0.00 C ATOM 156 OE1 GLU A 11 29.944 17.917 35.964 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.294 17.896 37.661 1.00 0.00 O ATOM 0 H GLU A 11 29.074 19.770 33.709 1.00 0.00 H new ATOM 0 HA GLU A 11 28.665 20.214 35.771 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.158 21.888 36.049 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.251 21.084 37.315 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.816 19.665 35.124 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.400 19.952 36.751 1.00 0.00 H new ATOM 164 N PHE A 12 27.165 22.182 35.555 1.00 0.00 N ATOM 165 CA PHE A 12 26.219 23.311 35.513 1.00 0.00 C ATOM 166 C PHE A 12 24.831 22.970 36.102 1.00 0.00 C ATOM 167 O PHE A 12 24.298 21.879 35.878 1.00 0.00 O ATOM 168 CB PHE A 12 26.073 23.774 34.052 1.00 0.00 C ATOM 169 CG PHE A 12 25.857 22.673 33.028 1.00 0.00 C ATOM 170 CD1 PHE A 12 24.568 22.190 32.767 1.00 0.00 C ATOM 171 CD2 PHE A 12 26.944 22.134 32.321 1.00 0.00 C ATOM 172 CE1 PHE A 12 24.360 21.188 31.805 1.00 0.00 C ATOM 173 CE2 PHE A 12 26.742 21.131 31.354 1.00 0.00 C ATOM 174 CZ PHE A 12 25.447 20.654 31.095 1.00 0.00 C ATOM 0 H PHE A 12 26.702 21.278 35.652 1.00 0.00 H new ATOM 0 HA PHE A 12 26.625 24.106 36.138 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.235 24.469 33.993 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.969 24.331 33.776 1.00 0.00 H new ATOM 0 HD1 PHE A 12 23.726 22.592 33.311 1.00 0.00 H new ATOM 0 HD2 PHE A 12 27.943 22.492 32.521 1.00 0.00 H new ATOM 0 HE1 PHE A 12 23.361 20.827 31.611 1.00 0.00 H new ATOM 0 HE2 PHE A 12 27.584 20.728 30.811 1.00 0.00 H new ATOM 0 HZ PHE A 12 25.289 19.883 30.356 1.00 0.00 H new ATOM 184 N LEU A 13 24.207 23.930 36.806 1.00 0.00 N ATOM 185 CA LEU A 13 22.908 23.761 37.485 1.00 0.00 C ATOM 186 C LEU A 13 21.805 23.258 36.539 1.00 0.00 C ATOM 187 O LEU A 13 21.233 22.192 36.790 1.00 0.00 O ATOM 188 CB LEU A 13 22.479 25.084 38.170 1.00 0.00 C ATOM 189 CG LEU A 13 22.811 25.236 39.665 1.00 0.00 C ATOM 190 CD1 LEU A 13 22.026 24.244 40.526 1.00 0.00 C ATOM 191 CD2 LEU A 13 24.303 25.093 39.961 1.00 0.00 C ATOM 0 H LEU A 13 24.598 24.865 36.922 1.00 0.00 H new ATOM 0 HA LEU A 13 23.044 22.992 38.245 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.946 25.910 37.634 1.00 0.00 H new ATOM 0 HB3 LEU A 13 21.401 25.194 38.049 1.00 0.00 H new ATOM 0 HG LEU A 13 22.512 26.251 39.925 1.00 0.00 H new ATOM 0 HD11 LEU A 13 22.289 24.384 41.574 1.00 0.00 H new ATOM 0 HD12 LEU A 13 20.957 24.414 40.394 1.00 0.00 H new ATOM 0 HD13 LEU A 13 22.271 23.226 40.223 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.474 25.210 41.031 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.644 24.107 39.644 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.857 25.860 39.419 1.00 0.00 H new ATOM 203 N PHE A 14 21.559 23.980 35.441 1.00 0.00 N ATOM 204 CA PHE A 14 20.526 23.667 34.447 1.00 0.00 C ATOM 205 C PHE A 14 21.158 23.377 33.081 1.00 0.00 C ATOM 206 O PHE A 14 21.330 22.201 32.763 1.00 0.00 O ATOM 207 CB PHE A 14 19.506 24.811 34.368 1.00 0.00 C ATOM 208 CG PHE A 14 18.572 24.944 35.552 1.00 0.00 C ATOM 209 CD1 PHE A 14 17.380 24.197 35.589 1.00 0.00 C ATOM 210 CD2 PHE A 14 18.851 25.862 36.582 1.00 0.00 C ATOM 211 CE1 PHE A 14 16.466 24.371 36.641 1.00 0.00 C ATOM 212 CE2 PHE A 14 17.941 26.029 37.641 1.00 0.00 C ATOM 213 CZ PHE A 14 16.745 25.291 37.665 1.00 0.00 C ATOM 0 H PHE A 14 22.088 24.822 35.212 1.00 0.00 H new ATOM 0 HA PHE A 14 19.997 22.766 34.758 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.049 25.749 34.250 1.00 0.00 H new ATOM 0 HB3 PHE A 14 18.905 24.675 33.469 1.00 0.00 H new ATOM 0 HD1 PHE A 14 17.167 23.486 34.804 1.00 0.00 H new ATOM 0 HD2 PHE A 14 19.764 26.438 36.559 1.00 0.00 H new ATOM 0 HE1 PHE A 14 15.550 23.799 36.663 1.00 0.00 H new ATOM 0 HE2 PHE A 14 18.161 26.725 38.437 1.00 0.00 H new ATOM 0 HZ PHE A 14 16.040 25.431 38.471 1.00 0.00 H new ATOM 223 N GLY A 15 21.583 24.416 32.343 1.00 0.00 N ATOM 224 CA GLY A 15 22.323 24.341 31.075 1.00 0.00 C ATOM 225 C GLY A 15 21.641 23.486 30.007 1.00 0.00 C ATOM 226 O GLY A 15 21.940 22.295 29.897 1.00 0.00 O ATOM 0 H GLY A 15 21.410 25.379 32.630 1.00 0.00 H new ATOM 0 HA2 GLY A 15 22.460 25.350 30.686 1.00 0.00 H new ATOM 0 HA3 GLY A 15 23.317 23.937 31.269 1.00 0.00 H new ATOM 230 N LYS A 16 20.732 24.090 29.222 1.00 0.00 N ATOM 231 CA LYS A 16 19.824 23.423 28.259 1.00 0.00 C ATOM 232 C LYS A 16 18.860 22.427 28.950 1.00 0.00 C ATOM 233 O LYS A 16 18.970 22.217 30.163 1.00 0.00 O ATOM 234 CB LYS A 16 20.673 22.803 27.121 1.00 0.00 C ATOM 235 CG LYS A 16 21.087 23.817 26.040 1.00 0.00 C ATOM 236 CD LYS A 16 20.202 23.727 24.788 1.00 0.00 C ATOM 237 CE LYS A 16 20.917 24.355 23.589 1.00 0.00 C ATOM 238 NZ LYS A 16 20.052 24.369 22.391 1.00 0.00 N ATOM 0 H LYS A 16 20.600 25.101 29.239 1.00 0.00 H new ATOM 0 HA LYS A 16 19.156 24.159 27.811 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.569 22.355 27.550 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.107 21.997 26.654 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.031 24.825 26.450 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.126 23.644 25.761 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.966 22.684 24.575 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.256 24.238 24.965 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.217 25.374 23.835 1.00 0.00 H new ATOM 0 HE3 LYS A 16 21.829 23.798 23.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.566 24.801 21.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.787 23.394 22.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.194 24.922 22.589 1.00 0.00 H new ATOM 252 N PRO A 17 17.857 21.858 28.250 1.00 0.00 N ATOM 253 CA PRO A 17 17.023 20.776 28.791 1.00 0.00 C ATOM 254 C PRO A 17 17.805 19.445 28.904 1.00 0.00 C ATOM 255 O PRO A 17 19.036 19.424 28.858 1.00 0.00 O ATOM 256 CB PRO A 17 15.811 20.720 27.850 1.00 0.00 C ATOM 257 CG PRO A 17 16.346 21.210 26.511 1.00 0.00 C ATOM 258 CD PRO A 17 17.380 22.254 26.926 1.00 0.00 C ATOM 0 HA PRO A 17 16.703 20.957 29.817 1.00 0.00 H new ATOM 0 HB2 PRO A 17 15.415 19.708 27.773 1.00 0.00 H new ATOM 0 HB3 PRO A 17 15.000 21.353 28.209 1.00 0.00 H new ATOM 0 HG2 PRO A 17 16.795 20.402 25.934 1.00 0.00 H new ATOM 0 HG3 PRO A 17 15.559 21.643 25.894 1.00 0.00 H new ATOM 0 HD2 PRO A 17 18.203 22.291 26.212 1.00 0.00 H new ATOM 0 HD3 PRO A 17 16.937 23.250 26.954 1.00 0.00 H new ATOM 266 N PHE A 18 17.101 18.314 29.051 1.00 0.00 N ATOM 267 CA PHE A 18 17.684 16.958 29.087 1.00 0.00 C ATOM 268 C PHE A 18 18.561 16.602 27.862 1.00 0.00 C ATOM 269 O PHE A 18 19.401 15.700 27.936 1.00 0.00 O ATOM 270 CB PHE A 18 16.543 15.935 29.259 1.00 0.00 C ATOM 271 CG PHE A 18 16.988 14.535 29.657 1.00 0.00 C ATOM 272 CD1 PHE A 18 17.331 13.581 28.679 1.00 0.00 C ATOM 273 CD2 PHE A 18 17.068 14.184 31.019 1.00 0.00 C ATOM 274 CE1 PHE A 18 17.791 12.307 29.055 1.00 0.00 C ATOM 275 CE2 PHE A 18 17.507 12.902 31.394 1.00 0.00 C ATOM 276 CZ PHE A 18 17.886 11.969 30.415 1.00 0.00 C ATOM 0 H PHE A 18 16.086 18.313 29.151 1.00 0.00 H new ATOM 0 HA PHE A 18 18.368 16.928 29.935 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.851 16.308 30.014 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.988 15.871 28.323 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.240 13.830 27.632 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.791 14.902 31.777 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.071 11.589 28.299 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.553 12.634 32.439 1.00 0.00 H new ATOM 0 HZ PHE A 18 18.249 10.995 30.707 1.00 0.00 H new ATOM 286 N VAL A 19 18.395 17.321 26.748 1.00 0.00 N ATOM 287 CA VAL A 19 19.102 17.148 25.468 1.00 0.00 C ATOM 288 C VAL A 19 19.494 18.510 24.883 1.00 0.00 C ATOM 289 O VAL A 19 19.177 19.553 25.457 1.00 0.00 O ATOM 290 CB VAL A 19 18.247 16.352 24.452 1.00 0.00 C ATOM 291 CG1 VAL A 19 17.834 14.978 24.989 1.00 0.00 C ATOM 292 CG2 VAL A 19 16.976 17.097 24.017 1.00 0.00 C ATOM 0 H VAL A 19 17.723 18.087 26.710 1.00 0.00 H new ATOM 0 HA VAL A 19 20.008 16.575 25.665 1.00 0.00 H new ATOM 0 HB VAL A 19 18.898 16.230 23.587 1.00 0.00 H new ATOM 0 HG11 VAL A 19 17.236 14.459 24.240 1.00 0.00 H new ATOM 0 HG12 VAL A 19 18.725 14.392 25.212 1.00 0.00 H new ATOM 0 HG13 VAL A 19 17.246 15.104 25.898 1.00 0.00 H new ATOM 0 HG21 VAL A 19 16.422 16.486 23.305 1.00 0.00 H new ATOM 0 HG22 VAL A 19 16.353 17.293 24.889 1.00 0.00 H new ATOM 0 HG23 VAL A 19 17.251 18.042 23.547 1.00 0.00 H new ATOM 302 N PHE A 20 20.135 18.498 23.714 1.00 0.00 N ATOM 303 CA PHE A 20 20.571 19.688 22.982 1.00 0.00 C ATOM 304 C PHE A 20 20.141 19.579 21.517 1.00 0.00 C ATOM 305 O PHE A 20 20.535 18.599 20.837 1.00 0.00 O ATOM 306 CB PHE A 20 22.088 19.890 23.151 1.00 0.00 C ATOM 307 CG PHE A 20 22.665 19.551 24.519 1.00 0.00 C ATOM 308 CD1 PHE A 20 23.033 18.227 24.829 1.00 0.00 C ATOM 309 CD2 PHE A 20 22.826 20.552 25.492 1.00 0.00 C ATOM 310 CE1 PHE A 20 23.524 17.908 26.108 1.00 0.00 C ATOM 311 CE2 PHE A 20 23.324 20.237 26.771 1.00 0.00 C ATOM 312 CZ PHE A 20 23.673 18.913 27.079 1.00 0.00 C ATOM 313 OXT PHE A 20 19.322 20.418 21.082 1.00 0.00 O ATOM 0 H PHE A 20 20.373 17.630 23.234 1.00 0.00 H new ATOM 0 HA PHE A 20 20.091 20.577 23.392 1.00 0.00 H new ATOM 0 HB2 PHE A 20 22.599 19.283 22.404 1.00 0.00 H new ATOM 0 HB3 PHE A 20 22.321 20.931 22.930 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.938 17.453 24.081 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.565 21.573 25.257 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.787 16.888 26.345 1.00 0.00 H new ATOM 0 HE2 PHE A 20 23.437 21.013 27.514 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.055 18.667 28.059 1.00 0.00 H new TER 323 PHE A 20