USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 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+ -117:sc= -1.29 (180deg=-2.68!) USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 37.279 22.201 12.020 1.00 0.00 N ATOM 2 CA LEU A 1 36.748 22.648 10.716 1.00 0.00 C ATOM 3 C LEU A 1 35.863 21.556 10.084 1.00 0.00 C ATOM 4 O LEU A 1 35.682 21.533 8.867 1.00 0.00 O ATOM 5 CB LEU A 1 37.882 23.098 9.761 1.00 0.00 C ATOM 6 CG LEU A 1 38.489 24.483 10.065 1.00 0.00 C ATOM 7 CD1 LEU A 1 39.345 24.523 11.334 1.00 0.00 C ATOM 8 CD2 LEU A 1 39.368 24.932 8.896 1.00 0.00 C ATOM 0 H1 LEU A 1 36.916 22.820 12.773 1.00 0.00 H new ATOM 0 H2 LEU A 1 36.977 21.222 12.201 1.00 0.00 H new ATOM 0 H3 LEU A 1 38.318 22.246 12.006 1.00 0.00 H new ATOM 0 HA LEU A 1 36.121 23.522 10.890 1.00 0.00 H new ATOM 0 HB2 LEU A 1 38.679 22.355 9.794 1.00 0.00 H new ATOM 0 HB3 LEU A 1 37.495 23.105 8.742 1.00 0.00 H new ATOM 0 HG LEU A 1 37.639 25.148 10.217 1.00 0.00 H new ATOM 0 HD11 LEU A 1 39.735 25.530 11.478 1.00 0.00 H new ATOM 0 HD12 LEU A 1 38.735 24.244 12.193 1.00 0.00 H new ATOM 0 HD13 LEU A 1 40.175 23.823 11.235 1.00 0.00 H new ATOM 0 HD21 LEU A 1 39.794 25.911 9.116 1.00 0.00 H new ATOM 0 HD22 LEU A 1 40.172 24.211 8.748 1.00 0.00 H new ATOM 0 HD23 LEU A 1 38.765 24.994 7.990 1.00 0.00 H new ATOM 22 N GLU A 2 35.295 20.632 10.865 1.00 0.00 N ATOM 23 CA GLU A 2 34.426 19.563 10.342 1.00 0.00 C ATOM 24 C GLU A 2 32.932 19.946 10.411 1.00 0.00 C ATOM 25 O GLU A 2 32.571 21.031 10.877 1.00 0.00 O ATOM 26 CB GLU A 2 34.748 18.248 11.076 1.00 0.00 C ATOM 27 CG GLU A 2 34.123 18.161 12.475 1.00 0.00 C ATOM 28 CD GLU A 2 34.991 17.388 13.468 1.00 0.00 C ATOM 29 OE1 GLU A 2 35.507 16.289 13.150 1.00 0.00 O ATOM 30 OE2 GLU A 2 35.178 17.880 14.606 1.00 0.00 O ATOM 0 H GLU A 2 35.422 20.600 11.877 1.00 0.00 H new ATOM 0 HA GLU A 2 34.630 19.418 9.281 1.00 0.00 H new ATOM 0 HB2 GLU A 2 34.394 17.410 10.476 1.00 0.00 H new ATOM 0 HB3 GLU A 2 35.830 18.144 11.162 1.00 0.00 H new ATOM 0 HG2 GLU A 2 33.954 19.169 12.855 1.00 0.00 H new ATOM 0 HG3 GLU A 2 33.147 17.680 12.402 1.00 0.00 H new ATOM 37 N ALA A 3 32.049 19.064 9.946 1.00 0.00 N ATOM 38 CA ALA A 3 30.606 19.242 10.087 1.00 0.00 C ATOM 39 C ALA A 3 30.147 18.989 11.535 1.00 0.00 C ATOM 40 O ALA A 3 30.279 17.870 12.031 1.00 0.00 O ATOM 41 CB ALA A 3 29.922 18.279 9.121 1.00 0.00 C ATOM 0 H ALA A 3 32.314 18.207 9.461 1.00 0.00 H new ATOM 0 HA ALA A 3 30.335 20.271 9.851 1.00 0.00 H new ATOM 0 HB1 ALA A 3 28.841 18.388 9.203 1.00 0.00 H new ATOM 0 HB2 ALA A 3 30.233 18.505 8.101 1.00 0.00 H new ATOM 0 HB3 ALA A 3 30.203 17.255 9.368 1.00 0.00 H new ATOM 47 N ILE A 4 29.591 20.002 12.209 1.00 0.00 N ATOM 48 CA ILE A 4 29.134 19.901 13.610 1.00 0.00 C ATOM 49 C ILE A 4 27.881 20.757 13.892 1.00 0.00 C ATOM 50 O ILE A 4 27.628 21.730 13.170 1.00 0.00 O ATOM 51 CB ILE A 4 30.269 20.267 14.606 1.00 0.00 C ATOM 52 CG1 ILE A 4 31.001 21.580 14.246 1.00 0.00 C ATOM 53 CG2 ILE A 4 31.251 19.095 14.753 1.00 0.00 C ATOM 54 CD1 ILE A 4 32.005 22.024 15.315 1.00 0.00 C ATOM 0 H ILE A 4 29.442 20.924 11.799 1.00 0.00 H new ATOM 0 HA ILE A 4 28.857 18.858 13.762 1.00 0.00 H new ATOM 0 HB ILE A 4 29.795 20.452 15.570 1.00 0.00 H new ATOM 0 HG12 ILE A 4 31.523 21.449 13.298 1.00 0.00 H new ATOM 0 HG13 ILE A 4 30.265 22.370 14.098 1.00 0.00 H new ATOM 0 HG21 ILE A 4 32.040 19.367 15.454 1.00 0.00 H new ATOM 0 HG22 ILE A 4 30.720 18.220 15.127 1.00 0.00 H new ATOM 0 HG23 ILE A 4 31.691 18.865 13.783 1.00 0.00 H new ATOM 0 HD11 ILE A 4 32.484 22.951 15.001 1.00 0.00 H new ATOM 0 HD12 ILE A 4 31.484 22.186 16.259 1.00 0.00 H new ATOM 0 HD13 ILE A 4 32.762 21.251 15.447 1.00 0.00 H new ATOM 66 N PRO A 5 27.092 20.429 14.936 1.00 0.00 N ATOM 67 CA PRO A 5 25.961 21.239 15.398 1.00 0.00 C ATOM 68 C PRO A 5 26.391 22.555 16.079 1.00 0.00 C ATOM 69 O PRO A 5 27.581 22.817 16.297 1.00 0.00 O ATOM 70 CB PRO A 5 25.188 20.319 16.358 1.00 0.00 C ATOM 71 CG PRO A 5 26.255 19.383 16.913 1.00 0.00 C ATOM 72 CD PRO A 5 27.188 19.202 15.722 1.00 0.00 C ATOM 0 HA PRO A 5 25.349 21.572 14.560 1.00 0.00 H new ATOM 0 HB2 PRO A 5 24.704 20.887 17.152 1.00 0.00 H new ATOM 0 HB3 PRO A 5 24.405 19.767 15.838 1.00 0.00 H new ATOM 0 HG2 PRO A 5 26.770 19.818 17.770 1.00 0.00 H new ATOM 0 HG3 PRO A 5 25.831 18.435 17.244 1.00 0.00 H new ATOM 0 HD2 PRO A 5 28.212 19.031 16.053 1.00 0.00 H new ATOM 0 HD3 PRO A 5 26.897 18.336 15.128 1.00 0.00 H new ATOM 80 N CYS A 6 25.400 23.366 16.465 1.00 0.00 N ATOM 81 CA CYS A 6 25.573 24.638 17.186 1.00 0.00 C ATOM 82 C CYS A 6 25.070 24.578 18.646 1.00 0.00 C ATOM 83 O CYS A 6 25.150 25.572 19.375 1.00 0.00 O ATOM 84 CB CYS A 6 24.883 25.768 16.405 1.00 0.00 C ATOM 85 SG CYS A 6 25.616 25.973 14.759 1.00 0.00 S ATOM 0 H CYS A 6 24.421 23.150 16.279 1.00 0.00 H new ATOM 0 HA CYS A 6 26.642 24.839 17.250 1.00 0.00 H new ATOM 0 HB2 CYS A 6 23.820 25.549 16.307 1.00 0.00 H new ATOM 0 HB3 CYS A 6 24.966 26.701 16.962 1.00 0.00 H new ATOM 0 HG CYS A 6 25.007 26.933 14.129 1.00 0.00 H new ATOM 91 N SER A 7 24.547 23.428 19.092 1.00 0.00 N ATOM 92 CA SER A 7 24.141 23.172 20.485 1.00 0.00 C ATOM 93 C SER A 7 25.297 23.294 21.486 1.00 0.00 C ATOM 94 O SER A 7 26.374 22.720 21.280 1.00 0.00 O ATOM 95 CB SER A 7 23.522 21.776 20.608 1.00 0.00 C ATOM 96 OG SER A 7 22.210 21.813 20.080 1.00 0.00 O ATOM 0 H SER A 7 24.390 22.628 18.480 1.00 0.00 H new ATOM 0 HA SER A 7 23.410 23.941 20.734 1.00 0.00 H new ATOM 0 HB2 SER A 7 24.126 21.046 20.069 1.00 0.00 H new ATOM 0 HB3 SER A 7 23.500 21.463 21.652 1.00 0.00 H new ATOM 0 HG SER A 7 21.803 20.924 20.151 1.00 0.00 H new ATOM 102 N ILE A 8 25.054 24.024 22.578 1.00 0.00 N ATOM 103 CA ILE A 8 25.998 24.236 23.686 1.00 0.00 C ATOM 104 C ILE A 8 26.462 22.916 24.350 1.00 0.00 C ATOM 105 O ILE A 8 25.699 21.935 24.360 1.00 0.00 O ATOM 106 CB ILE A 8 25.417 25.232 24.729 1.00 0.00 C ATOM 107 CG1 ILE A 8 24.289 24.694 25.640 1.00 0.00 C ATOM 108 CG2 ILE A 8 25.019 26.560 24.058 1.00 0.00 C ATOM 109 CD1 ILE A 8 22.961 24.326 24.970 1.00 0.00 C ATOM 0 H ILE A 8 24.164 24.502 22.723 1.00 0.00 H new ATOM 0 HA ILE A 8 26.894 24.681 23.253 1.00 0.00 H new ATOM 0 HB ILE A 8 26.240 25.401 25.423 1.00 0.00 H new ATOM 0 HG12 ILE A 8 24.664 23.809 26.155 1.00 0.00 H new ATOM 0 HG13 ILE A 8 24.085 25.445 26.404 1.00 0.00 H new ATOM 0 HG21 ILE A 8 24.615 27.240 24.808 1.00 0.00 H new ATOM 0 HG22 ILE A 8 25.896 27.011 23.594 1.00 0.00 H new ATOM 0 HG23 ILE A 8 24.263 26.370 23.296 1.00 0.00 H new ATOM 0 HD11 ILE A 8 22.262 23.964 25.723 1.00 0.00 H new ATOM 0 HD12 ILE A 8 22.544 25.206 24.481 1.00 0.00 H new ATOM 0 HD13 ILE A 8 23.132 23.546 24.228 1.00 0.00 H new ATOM 121 N PRO A 9 27.674 22.887 24.945 1.00 0.00 N ATOM 122 CA PRO A 9 28.189 21.732 25.695 1.00 0.00 C ATOM 123 C PRO A 9 27.436 21.492 27.022 1.00 0.00 C ATOM 124 O PRO A 9 26.662 22.348 27.453 1.00 0.00 O ATOM 125 CB PRO A 9 29.671 22.050 25.943 1.00 0.00 C ATOM 126 CG PRO A 9 29.727 23.574 25.949 1.00 0.00 C ATOM 127 CD PRO A 9 28.677 23.949 24.912 1.00 0.00 C ATOM 0 HA PRO A 9 28.049 20.809 25.132 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.015 21.635 26.890 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.305 21.631 25.162 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.492 23.984 26.931 1.00 0.00 H new ATOM 0 HG3 PRO A 9 30.715 23.944 25.677 1.00 0.00 H new ATOM 0 HD2 PRO A 9 28.229 24.915 25.144 1.00 0.00 H new ATOM 0 HD3 PRO A 9 29.122 24.034 23.921 1.00 0.00 H new ATOM 135 N PRO A 10 27.649 20.346 27.700 1.00 0.00 N ATOM 136 CA PRO A 10 27.093 20.073 29.030 1.00 0.00 C ATOM 137 C PRO A 10 27.732 20.919 30.149 1.00 0.00 C ATOM 138 O PRO A 10 28.843 21.438 30.001 1.00 0.00 O ATOM 139 CB PRO A 10 27.326 18.573 29.255 1.00 0.00 C ATOM 140 CG PRO A 10 28.556 18.265 28.412 1.00 0.00 C ATOM 141 CD PRO A 10 28.389 19.191 27.215 1.00 0.00 C ATOM 0 HA PRO A 10 26.038 20.344 29.068 1.00 0.00 H new ATOM 0 HB2 PRO A 10 27.496 18.348 30.308 1.00 0.00 H new ATOM 0 HB3 PRO A 10 26.466 17.983 28.938 1.00 0.00 H new ATOM 0 HG2 PRO A 10 29.479 18.469 28.955 1.00 0.00 H new ATOM 0 HG3 PRO A 10 28.588 17.218 28.111 1.00 0.00 H new ATOM 0 HD2 PRO A 10 29.358 19.489 26.814 1.00 0.00 H new ATOM 0 HD3 PRO A 10 27.850 18.693 26.409 1.00 0.00 H new ATOM 149 N GLU A 11 27.043 20.988 31.296 1.00 0.00 N ATOM 150 CA GLU A 11 27.390 21.747 32.517 1.00 0.00 C ATOM 151 C GLU A 11 27.500 23.275 32.311 1.00 0.00 C ATOM 152 O GLU A 11 28.564 23.792 31.952 1.00 0.00 O ATOM 153 CB GLU A 11 28.636 21.161 33.211 1.00 0.00 C ATOM 154 CG GLU A 11 28.568 19.645 33.468 1.00 0.00 C ATOM 155 CD GLU A 11 27.358 19.268 34.326 1.00 0.00 C ATOM 156 OE1 GLU A 11 27.273 19.758 35.485 1.00 0.00 O ATOM 157 OE2 GLU A 11 26.466 18.526 33.863 1.00 0.00 O ATOM 0 H GLU A 11 26.165 20.481 31.409 1.00 0.00 H new ATOM 0 HA GLU A 11 26.540 21.621 33.188 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.512 21.374 32.598 1.00 0.00 H new ATOM 0 HB3 GLU A 11 28.781 21.672 34.163 1.00 0.00 H new ATOM 0 HG2 GLU A 11 28.517 19.117 32.516 1.00 0.00 H new ATOM 0 HG3 GLU A 11 29.482 19.319 33.965 1.00 0.00 H new ATOM 164 N PHE A 12 26.389 24.000 32.507 1.00 0.00 N ATOM 165 CA PHE A 12 26.278 25.438 32.193 1.00 0.00 C ATOM 166 C PHE A 12 25.239 26.214 33.039 1.00 0.00 C ATOM 167 O PHE A 12 24.820 27.303 32.640 1.00 0.00 O ATOM 168 CB PHE A 12 26.033 25.602 30.673 1.00 0.00 C ATOM 169 CG PHE A 12 24.812 24.897 30.102 1.00 0.00 C ATOM 170 CD1 PHE A 12 24.901 23.553 29.694 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.597 25.590 29.924 1.00 0.00 C ATOM 172 CE1 PHE A 12 23.793 22.899 29.134 1.00 0.00 C ATOM 173 CE2 PHE A 12 22.487 24.936 29.350 1.00 0.00 C ATOM 174 CZ PHE A 12 22.586 23.590 28.957 1.00 0.00 C ATOM 0 H PHE A 12 25.532 23.603 32.892 1.00 0.00 H new ATOM 0 HA PHE A 12 27.225 25.899 32.473 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.946 26.666 30.454 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.915 25.239 30.144 1.00 0.00 H new ATOM 0 HD1 PHE A 12 25.832 23.019 29.813 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.516 26.623 30.228 1.00 0.00 H new ATOM 0 HE1 PHE A 12 23.870 21.863 28.839 1.00 0.00 H new ATOM 0 HE2 PHE A 12 21.559 25.471 29.212 1.00 0.00 H new ATOM 0 HZ PHE A 12 21.735 23.090 28.520 1.00 0.00 H new ATOM 184 N LEU A 13 24.788 25.678 34.182 1.00 0.00 N ATOM 185 CA LEU A 13 23.835 26.321 35.106 1.00 0.00 C ATOM 186 C LEU A 13 23.883 25.681 36.516 1.00 0.00 C ATOM 187 O LEU A 13 24.845 24.993 36.862 1.00 0.00 O ATOM 188 CB LEU A 13 22.403 26.373 34.498 1.00 0.00 C ATOM 189 CG LEU A 13 21.715 25.025 34.203 1.00 0.00 C ATOM 190 CD1 LEU A 13 20.198 25.203 34.285 1.00 0.00 C ATOM 191 CD2 LEU A 13 22.044 24.493 32.805 1.00 0.00 C ATOM 0 H LEU A 13 25.084 24.756 34.502 1.00 0.00 H new ATOM 0 HA LEU A 13 24.144 27.358 35.242 1.00 0.00 H new ATOM 0 HB2 LEU A 13 21.766 26.935 35.181 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.451 26.939 33.568 1.00 0.00 H new ATOM 0 HG LEU A 13 22.081 24.313 34.942 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.708 24.252 34.077 1.00 0.00 H new ATOM 0 HD12 LEU A 13 19.925 25.541 35.285 1.00 0.00 H new ATOM 0 HD13 LEU A 13 19.878 25.944 33.552 1.00 0.00 H new ATOM 0 HD21 LEU A 13 21.535 23.542 32.648 1.00 0.00 H new ATOM 0 HD22 LEU A 13 21.711 25.211 32.055 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.120 24.347 32.715 1.00 0.00 H new ATOM 203 N PHE A 14 22.845 25.899 37.335 1.00 0.00 N ATOM 204 CA PHE A 14 22.682 25.342 38.692 1.00 0.00 C ATOM 205 C PHE A 14 21.296 24.685 38.932 1.00 0.00 C ATOM 206 O PHE A 14 20.813 24.587 40.065 1.00 0.00 O ATOM 207 CB PHE A 14 23.056 26.419 39.734 1.00 0.00 C ATOM 208 CG PHE A 14 22.460 27.808 39.540 1.00 0.00 C ATOM 209 CD1 PHE A 14 21.070 28.016 39.614 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.309 28.911 39.325 1.00 0.00 C ATOM 211 CE1 PHE A 14 20.540 29.311 39.458 1.00 0.00 C ATOM 212 CE2 PHE A 14 22.781 30.207 39.182 1.00 0.00 C ATOM 213 CZ PHE A 14 21.392 30.407 39.247 1.00 0.00 C ATOM 0 H PHE A 14 22.062 26.492 37.062 1.00 0.00 H new ATOM 0 HA PHE A 14 23.374 24.508 38.808 1.00 0.00 H new ATOM 0 HB2 PHE A 14 22.757 26.057 40.718 1.00 0.00 H new ATOM 0 HB3 PHE A 14 24.142 26.515 39.746 1.00 0.00 H new ATOM 0 HD1 PHE A 14 20.409 27.181 39.791 1.00 0.00 H new ATOM 0 HD2 PHE A 14 24.377 28.760 39.269 1.00 0.00 H new ATOM 0 HE1 PHE A 14 19.472 29.462 39.501 1.00 0.00 H new ATOM 0 HE2 PHE A 14 23.442 31.046 39.023 1.00 0.00 H new ATOM 0 HZ PHE A 14 20.981 31.400 39.135 1.00 0.00 H new ATOM 223 N GLY A 15 20.641 24.237 37.853 1.00 0.00 N ATOM 224 CA GLY A 15 19.279 23.682 37.855 1.00 0.00 C ATOM 225 C GLY A 15 19.230 22.256 37.296 1.00 0.00 C ATOM 226 O GLY A 15 19.653 21.310 37.964 1.00 0.00 O ATOM 0 H GLY A 15 21.058 24.251 36.922 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.890 23.684 38.873 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.627 24.324 37.263 1.00 0.00 H new ATOM 230 N LYS A 16 18.759 22.109 36.049 1.00 0.00 N ATOM 231 CA LYS A 16 18.674 20.830 35.309 1.00 0.00 C ATOM 232 C LYS A 16 17.813 19.756 36.023 1.00 0.00 C ATOM 233 O LYS A 16 18.344 18.728 36.457 1.00 0.00 O ATOM 234 CB LYS A 16 20.085 20.310 34.954 1.00 0.00 C ATOM 235 CG LYS A 16 20.904 21.231 34.036 1.00 0.00 C ATOM 236 CD LYS A 16 20.690 20.966 32.531 1.00 0.00 C ATOM 237 CE LYS A 16 21.963 20.503 31.806 1.00 0.00 C ATOM 238 NZ LYS A 16 22.556 19.292 32.418 1.00 0.00 N ATOM 0 H LYS A 16 18.414 22.900 35.505 1.00 0.00 H new ATOM 0 HA LYS A 16 18.145 21.040 34.379 1.00 0.00 H new ATOM 0 HB2 LYS A 16 20.642 20.155 35.878 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.987 19.337 34.473 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.645 22.267 34.253 1.00 0.00 H new ATOM 0 HG3 LYS A 16 21.962 21.112 34.269 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.916 20.208 32.410 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.322 21.877 32.058 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.729 20.300 30.761 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.697 21.309 31.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 23.196 18.837 31.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.090 19.559 33.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.799 18.628 32.679 1.00 0.00 H new ATOM 252 N PRO A 17 16.485 19.956 36.142 1.00 0.00 N ATOM 253 CA PRO A 17 15.548 19.044 36.810 1.00 0.00 C ATOM 254 C PRO A 17 15.281 17.757 35.996 1.00 0.00 C ATOM 255 O PRO A 17 14.254 17.639 35.331 1.00 0.00 O ATOM 256 CB PRO A 17 14.284 19.893 37.029 1.00 0.00 C ATOM 257 CG PRO A 17 14.285 20.851 35.842 1.00 0.00 C ATOM 258 CD PRO A 17 15.772 21.137 35.667 1.00 0.00 C ATOM 0 HA PRO A 17 15.947 18.663 37.750 1.00 0.00 H new ATOM 0 HB2 PRO A 17 13.385 19.277 37.046 1.00 0.00 H new ATOM 0 HB3 PRO A 17 14.321 20.429 37.977 1.00 0.00 H new ATOM 0 HG2 PRO A 17 13.849 20.398 34.952 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.717 21.758 36.049 1.00 0.00 H new ATOM 0 HD2 PRO A 17 16.007 21.337 34.622 1.00 0.00 H new ATOM 0 HD3 PRO A 17 16.066 22.020 36.234 1.00 0.00 H new ATOM 266 N PHE A 18 16.214 16.795 36.000 1.00 0.00 N ATOM 267 CA PHE A 18 16.152 15.534 35.224 1.00 0.00 C ATOM 268 C PHE A 18 15.821 15.707 33.721 1.00 0.00 C ATOM 269 O PHE A 18 15.142 14.889 33.102 1.00 0.00 O ATOM 270 CB PHE A 18 15.249 14.517 35.943 1.00 0.00 C ATOM 271 CG PHE A 18 15.770 14.094 37.305 1.00 0.00 C ATOM 272 CD1 PHE A 18 16.922 13.289 37.385 1.00 0.00 C ATOM 273 CD2 PHE A 18 15.118 14.493 38.485 1.00 0.00 C ATOM 274 CE1 PHE A 18 17.436 12.911 38.639 1.00 0.00 C ATOM 275 CE2 PHE A 18 15.618 14.098 39.737 1.00 0.00 C ATOM 276 CZ PHE A 18 16.782 13.314 39.816 1.00 0.00 C ATOM 0 H PHE A 18 17.063 16.869 36.560 1.00 0.00 H new ATOM 0 HA PHE A 18 17.165 15.132 35.197 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.255 14.948 36.062 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.140 13.633 35.315 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.413 12.960 36.481 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.230 15.105 38.429 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.332 12.312 38.697 1.00 0.00 H new ATOM 0 HE2 PHE A 18 15.107 14.397 40.640 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.173 13.022 40.779 1.00 0.00 H new ATOM 286 N VAL A 19 16.308 16.797 33.121 1.00 0.00 N ATOM 287 CA VAL A 19 16.089 17.179 31.708 1.00 0.00 C ATOM 288 C VAL A 19 17.187 16.685 30.743 1.00 0.00 C ATOM 289 O VAL A 19 17.116 16.958 29.542 1.00 0.00 O ATOM 290 CB VAL A 19 15.907 18.711 31.580 1.00 0.00 C ATOM 291 CG1 VAL A 19 14.534 19.151 32.097 1.00 0.00 C ATOM 292 CG2 VAL A 19 16.958 19.503 32.367 1.00 0.00 C ATOM 0 H VAL A 19 16.890 17.470 33.620 1.00 0.00 H new ATOM 0 HA VAL A 19 15.174 16.672 31.404 1.00 0.00 H new ATOM 0 HB VAL A 19 16.013 18.923 30.516 1.00 0.00 H new ATOM 0 HG11 VAL A 19 14.436 20.232 31.994 1.00 0.00 H new ATOM 0 HG12 VAL A 19 13.752 18.659 31.518 1.00 0.00 H new ATOM 0 HG13 VAL A 19 14.435 18.876 33.147 1.00 0.00 H new ATOM 0 HG21 VAL A 19 16.780 20.571 32.239 1.00 0.00 H new ATOM 0 HG22 VAL A 19 16.890 19.247 33.424 1.00 0.00 H new ATOM 0 HG23 VAL A 19 17.953 19.255 31.997 1.00 0.00 H new ATOM 302 N PHE A 20 18.203 15.962 31.235 1.00 0.00 N ATOM 303 CA PHE A 20 19.377 15.482 30.477 1.00 0.00 C ATOM 304 C PHE A 20 19.740 14.047 30.859 1.00 0.00 C ATOM 305 O PHE A 20 19.921 13.762 32.065 1.00 0.00 O ATOM 306 CB PHE A 20 20.581 16.411 30.721 1.00 0.00 C ATOM 307 CG PHE A 20 20.763 17.545 29.730 1.00 0.00 C ATOM 308 CD1 PHE A 20 19.901 18.655 29.747 1.00 0.00 C ATOM 309 CD2 PHE A 20 21.828 17.512 28.809 1.00 0.00 C ATOM 310 CE1 PHE A 20 20.109 19.734 28.871 1.00 0.00 C ATOM 311 CE2 PHE A 20 22.035 18.589 27.931 1.00 0.00 C ATOM 312 CZ PHE A 20 21.177 19.700 27.961 1.00 0.00 C ATOM 313 OXT PHE A 20 19.858 13.197 29.955 1.00 0.00 O ATOM 0 H PHE A 20 18.234 15.681 32.215 1.00 0.00 H new ATOM 0 HA PHE A 20 19.119 15.494 29.418 1.00 0.00 H new ATOM 0 HB2 PHE A 20 20.486 16.840 31.719 1.00 0.00 H new ATOM 0 HB3 PHE A 20 21.487 15.805 30.719 1.00 0.00 H new ATOM 0 HD1 PHE A 20 19.072 18.679 30.439 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.487 16.657 28.778 1.00 0.00 H new ATOM 0 HE1 PHE A 20 19.448 20.588 28.898 1.00 0.00 H new ATOM 0 HE2 PHE A 20 22.857 18.562 27.231 1.00 0.00 H new ATOM 0 HZ PHE A 20 21.339 20.527 27.285 1.00 0.00 H new TER 323 PHE A 20