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+ 147:sc=-0.00733 (180deg=-0.407) USER MOD Single : A 6 CYS SG : rot 180:sc= -0.171 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0217 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 20.785 27.570 16.153 1.00 0.00 N ATOM 2 CA LEU A 1 21.838 28.336 15.479 1.00 0.00 C ATOM 3 C LEU A 1 23.095 27.484 15.269 1.00 0.00 C ATOM 4 O LEU A 1 23.135 26.336 15.710 1.00 0.00 O ATOM 5 CB LEU A 1 22.160 29.666 16.207 1.00 0.00 C ATOM 6 CG LEU A 1 22.902 29.545 17.559 1.00 0.00 C ATOM 7 CD1 LEU A 1 23.735 30.800 17.802 1.00 0.00 C ATOM 8 CD2 LEU A 1 21.935 29.372 18.729 1.00 0.00 C ATOM 0 H1 LEU A 1 20.229 28.205 16.761 1.00 0.00 H new ATOM 0 H2 LEU A 1 20.161 27.137 15.442 1.00 0.00 H new ATOM 0 H3 LEU A 1 21.217 26.824 16.735 1.00 0.00 H new ATOM 0 HA LEU A 1 21.454 28.609 14.496 1.00 0.00 H new ATOM 0 HB2 LEU A 1 22.762 30.284 15.541 1.00 0.00 H new ATOM 0 HB3 LEU A 1 21.224 30.198 16.377 1.00 0.00 H new ATOM 0 HG LEU A 1 23.538 28.661 17.502 1.00 0.00 H new ATOM 0 HD11 LEU A 1 24.256 30.712 18.755 1.00 0.00 H new ATOM 0 HD12 LEU A 1 24.463 30.914 16.999 1.00 0.00 H new ATOM 0 HD13 LEU A 1 23.081 31.672 17.826 1.00 0.00 H new ATOM 0 HD21 LEU A 1 22.499 29.291 19.658 1.00 0.00 H new ATOM 0 HD22 LEU A 1 21.270 30.234 18.782 1.00 0.00 H new ATOM 0 HD23 LEU A 1 21.345 28.467 18.583 1.00 0.00 H new ATOM 22 N GLU A 2 24.141 28.056 14.658 1.00 0.00 N ATOM 23 CA GLU A 2 25.488 27.474 14.626 1.00 0.00 C ATOM 24 C GLU A 2 26.015 27.129 16.032 1.00 0.00 C ATOM 25 O GLU A 2 26.232 28.007 16.873 1.00 0.00 O ATOM 26 CB GLU A 2 26.475 28.447 13.938 1.00 0.00 C ATOM 27 CG GLU A 2 26.399 28.476 12.408 1.00 0.00 C ATOM 28 CD GLU A 2 27.130 27.295 11.760 1.00 0.00 C ATOM 29 OE1 GLU A 2 26.826 26.121 12.090 1.00 0.00 O ATOM 30 OE2 GLU A 2 27.999 27.483 10.886 1.00 0.00 O ATOM 0 H GLU A 2 24.074 28.947 14.166 1.00 0.00 H new ATOM 0 HA GLU A 2 25.416 26.546 14.059 1.00 0.00 H new ATOM 0 HB2 GLU A 2 26.291 29.453 14.315 1.00 0.00 H new ATOM 0 HB3 GLU A 2 27.490 28.178 14.231 1.00 0.00 H new ATOM 0 HG2 GLU A 2 25.354 28.465 12.099 1.00 0.00 H new ATOM 0 HG3 GLU A 2 26.829 29.409 12.044 1.00 0.00 H new ATOM 37 N ALA A 3 26.232 25.837 16.281 1.00 0.00 N ATOM 38 CA ALA A 3 26.927 25.312 17.454 1.00 0.00 C ATOM 39 C ALA A 3 27.588 23.964 17.109 1.00 0.00 C ATOM 40 O ALA A 3 27.035 23.153 16.359 1.00 0.00 O ATOM 41 CB ALA A 3 25.932 25.159 18.612 1.00 0.00 C ATOM 0 H ALA A 3 25.917 25.102 15.648 1.00 0.00 H new ATOM 0 HA ALA A 3 27.710 26.005 17.761 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.450 24.767 19.487 1.00 0.00 H new ATOM 0 HB2 ALA A 3 25.499 26.131 18.851 1.00 0.00 H new ATOM 0 HB3 ALA A 3 25.139 24.470 18.321 1.00 0.00 H new ATOM 47 N ILE A 4 28.784 23.733 17.652 1.00 0.00 N ATOM 48 CA ILE A 4 29.603 22.541 17.384 1.00 0.00 C ATOM 49 C ILE A 4 29.014 21.328 18.138 1.00 0.00 C ATOM 50 O ILE A 4 28.662 21.482 19.318 1.00 0.00 O ATOM 51 CB ILE A 4 31.072 22.825 17.789 1.00 0.00 C ATOM 52 CG1 ILE A 4 31.610 24.055 17.014 1.00 0.00 C ATOM 53 CG2 ILE A 4 31.973 21.603 17.536 1.00 0.00 C ATOM 54 CD1 ILE A 4 33.057 24.439 17.350 1.00 0.00 C ATOM 0 H ILE A 4 29.224 24.381 18.305 1.00 0.00 H new ATOM 0 HA ILE A 4 29.592 22.303 16.320 1.00 0.00 H new ATOM 0 HB ILE A 4 31.090 23.037 18.858 1.00 0.00 H new ATOM 0 HG12 ILE A 4 31.540 23.853 15.945 1.00 0.00 H new ATOM 0 HG13 ILE A 4 30.964 24.909 17.220 1.00 0.00 H new ATOM 0 HG21 ILE A 4 32.996 21.838 17.831 1.00 0.00 H new ATOM 0 HG22 ILE A 4 31.612 20.757 18.121 1.00 0.00 H new ATOM 0 HG23 ILE A 4 31.951 21.348 16.477 1.00 0.00 H new ATOM 0 HD11 ILE A 4 33.349 25.309 16.762 1.00 0.00 H new ATOM 0 HD12 ILE A 4 33.133 24.676 18.411 1.00 0.00 H new ATOM 0 HD13 ILE A 4 33.718 23.605 17.116 1.00 0.00 H new ATOM 66 N PRO A 5 28.885 20.141 17.506 1.00 0.00 N ATOM 67 CA PRO A 5 28.334 18.945 18.144 1.00 0.00 C ATOM 68 C PRO A 5 29.279 18.398 19.227 1.00 0.00 C ATOM 69 O PRO A 5 30.296 17.764 18.926 1.00 0.00 O ATOM 70 CB PRO A 5 28.063 17.952 17.010 1.00 0.00 C ATOM 71 CG PRO A 5 29.073 18.343 15.938 1.00 0.00 C ATOM 72 CD PRO A 5 29.221 19.854 16.115 1.00 0.00 C ATOM 0 HA PRO A 5 27.409 19.157 18.681 1.00 0.00 H new ATOM 0 HB2 PRO A 5 28.205 16.922 17.337 1.00 0.00 H new ATOM 0 HB3 PRO A 5 27.039 18.032 16.644 1.00 0.00 H new ATOM 0 HG2 PRO A 5 30.024 17.828 16.077 1.00 0.00 H new ATOM 0 HG3 PRO A 5 28.716 18.090 14.940 1.00 0.00 H new ATOM 0 HD2 PRO A 5 30.238 20.174 15.887 1.00 0.00 H new ATOM 0 HD3 PRO A 5 28.558 20.391 15.437 1.00 0.00 H new ATOM 80 N CYS A 6 28.933 18.648 20.492 1.00 0.00 N ATOM 81 CA CYS A 6 29.734 18.346 21.678 1.00 0.00 C ATOM 82 C CYS A 6 28.849 17.760 22.793 1.00 0.00 C ATOM 83 O CYS A 6 27.924 18.409 23.287 1.00 0.00 O ATOM 84 CB CYS A 6 30.447 19.623 22.155 1.00 0.00 C ATOM 85 SG CYS A 6 31.666 20.178 20.931 1.00 0.00 S ATOM 0 H CYS A 6 28.043 19.088 20.727 1.00 0.00 H new ATOM 0 HA CYS A 6 30.485 17.598 21.423 1.00 0.00 H new ATOM 0 HB2 CYS A 6 29.714 20.411 22.328 1.00 0.00 H new ATOM 0 HB3 CYS A 6 30.942 19.434 23.108 1.00 0.00 H new ATOM 0 HG CYS A 6 32.250 21.258 21.359 1.00 0.00 H new ATOM 91 N SER A 7 29.167 16.534 23.209 1.00 0.00 N ATOM 92 CA SER A 7 28.455 15.665 24.168 1.00 0.00 C ATOM 93 C SER A 7 28.501 16.112 25.650 1.00 0.00 C ATOM 94 O SER A 7 28.706 15.298 26.555 1.00 0.00 O ATOM 95 CB SER A 7 29.026 14.248 24.002 1.00 0.00 C ATOM 96 OG SER A 7 30.441 14.263 24.145 1.00 0.00 O ATOM 0 H SER A 7 30.006 16.074 22.855 1.00 0.00 H new ATOM 0 HA SER A 7 27.393 15.719 23.928 1.00 0.00 H new ATOM 0 HB2 SER A 7 28.586 13.583 24.745 1.00 0.00 H new ATOM 0 HB3 SER A 7 28.757 13.853 23.022 1.00 0.00 H new ATOM 0 HG SER A 7 30.790 13.354 24.039 1.00 0.00 H new ATOM 102 N ILE A 8 28.388 17.415 25.919 1.00 0.00 N ATOM 103 CA ILE A 8 28.676 18.017 27.232 1.00 0.00 C ATOM 104 C ILE A 8 27.422 17.992 28.152 1.00 0.00 C ATOM 105 O ILE A 8 26.343 18.429 27.718 1.00 0.00 O ATOM 106 CB ILE A 8 29.265 19.442 27.041 1.00 0.00 C ATOM 107 CG1 ILE A 8 30.549 19.364 26.173 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.588 20.093 28.398 1.00 0.00 C ATOM 109 CD1 ILE A 8 31.255 20.699 25.923 1.00 0.00 C ATOM 0 H ILE A 8 28.089 18.097 25.222 1.00 0.00 H new ATOM 0 HA ILE A 8 29.431 17.420 27.745 1.00 0.00 H new ATOM 0 HB ILE A 8 28.520 20.058 26.537 1.00 0.00 H new ATOM 0 HG12 ILE A 8 31.252 18.685 26.655 1.00 0.00 H new ATOM 0 HG13 ILE A 8 30.290 18.923 25.210 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.999 21.089 28.235 1.00 0.00 H new ATOM 0 HG22 ILE A 8 28.677 20.169 28.991 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.318 19.482 28.930 1.00 0.00 H new ATOM 0 HD11 ILE A 8 32.139 20.533 25.307 1.00 0.00 H new ATOM 0 HD12 ILE A 8 30.576 21.379 25.408 1.00 0.00 H new ATOM 0 HD13 ILE A 8 31.553 21.137 26.876 1.00 0.00 H new ATOM 121 N PRO A 9 27.542 17.513 29.414 1.00 0.00 N ATOM 122 CA PRO A 9 26.446 17.472 30.393 1.00 0.00 C ATOM 123 C PRO A 9 26.118 18.853 31.011 1.00 0.00 C ATOM 124 O PRO A 9 26.896 19.801 30.855 1.00 0.00 O ATOM 125 CB PRO A 9 26.931 16.487 31.466 1.00 0.00 C ATOM 126 CG PRO A 9 28.443 16.664 31.460 1.00 0.00 C ATOM 127 CD PRO A 9 28.740 16.897 29.983 1.00 0.00 C ATOM 0 HA PRO A 9 25.513 17.166 29.919 1.00 0.00 H new ATOM 0 HB2 PRO A 9 26.505 16.717 32.443 1.00 0.00 H new ATOM 0 HB3 PRO A 9 26.647 15.462 31.227 1.00 0.00 H new ATOM 0 HG2 PRO A 9 28.756 17.508 32.075 1.00 0.00 H new ATOM 0 HG3 PRO A 9 28.957 15.782 31.843 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.607 17.546 29.859 1.00 0.00 H new ATOM 0 HD3 PRO A 9 28.970 15.958 29.480 1.00 0.00 H new ATOM 135 N PRO A 10 24.995 18.986 31.753 1.00 0.00 N ATOM 136 CA PRO A 10 24.611 20.208 32.473 1.00 0.00 C ATOM 137 C PRO A 10 25.578 20.557 33.626 1.00 0.00 C ATOM 138 O PRO A 10 25.339 20.264 34.803 1.00 0.00 O ATOM 139 CB PRO A 10 23.162 19.991 32.933 1.00 0.00 C ATOM 140 CG PRO A 10 23.049 18.474 33.046 1.00 0.00 C ATOM 141 CD PRO A 10 23.949 17.980 31.915 1.00 0.00 C ATOM 0 HA PRO A 10 24.677 21.081 31.823 1.00 0.00 H new ATOM 0 HB2 PRO A 10 22.966 20.480 33.887 1.00 0.00 H new ATOM 0 HB3 PRO A 10 22.448 20.395 32.215 1.00 0.00 H new ATOM 0 HG2 PRO A 10 23.387 18.115 34.018 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.021 18.135 32.921 1.00 0.00 H new ATOM 0 HD2 PRO A 10 24.379 17.008 32.157 1.00 0.00 H new ATOM 0 HD3 PRO A 10 23.382 17.857 30.992 1.00 0.00 H new ATOM 149 N GLU A 11 26.711 21.178 33.285 1.00 0.00 N ATOM 150 CA GLU A 11 27.719 21.641 34.252 1.00 0.00 C ATOM 151 C GLU A 11 28.497 22.888 33.789 1.00 0.00 C ATOM 152 O GLU A 11 28.587 23.863 34.541 1.00 0.00 O ATOM 153 CB GLU A 11 28.679 20.469 34.553 1.00 0.00 C ATOM 154 CG GLU A 11 29.367 20.600 35.915 1.00 0.00 C ATOM 155 CD GLU A 11 28.351 20.473 37.054 1.00 0.00 C ATOM 156 OE1 GLU A 11 28.024 19.346 37.493 1.00 0.00 O ATOM 157 OE2 GLU A 11 27.834 21.508 37.536 1.00 0.00 O ATOM 0 H GLU A 11 26.960 21.378 32.316 1.00 0.00 H new ATOM 0 HA GLU A 11 27.196 21.954 35.156 1.00 0.00 H new ATOM 0 HB2 GLU A 11 28.123 19.532 34.521 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.437 20.417 33.772 1.00 0.00 H new ATOM 0 HG2 GLU A 11 30.132 19.830 36.016 1.00 0.00 H new ATOM 0 HG3 GLU A 11 29.874 21.563 35.980 1.00 0.00 H new ATOM 164 N PHE A 12 28.978 22.883 32.538 1.00 0.00 N ATOM 165 CA PHE A 12 29.678 24.009 31.899 1.00 0.00 C ATOM 166 C PHE A 12 28.722 25.097 31.368 1.00 0.00 C ATOM 167 O PHE A 12 29.150 26.220 31.096 1.00 0.00 O ATOM 168 CB PHE A 12 30.526 23.473 30.735 1.00 0.00 C ATOM 169 CG PHE A 12 31.641 22.514 31.118 1.00 0.00 C ATOM 170 CD1 PHE A 12 31.385 21.135 31.254 1.00 0.00 C ATOM 171 CD2 PHE A 12 32.955 22.993 31.288 1.00 0.00 C ATOM 172 CE1 PHE A 12 32.433 20.243 31.548 1.00 0.00 C ATOM 173 CE2 PHE A 12 34.003 22.103 31.584 1.00 0.00 C ATOM 174 CZ PHE A 12 33.745 20.726 31.701 1.00 0.00 C ATOM 0 H PHE A 12 28.889 22.073 31.924 1.00 0.00 H new ATOM 0 HA PHE A 12 30.300 24.476 32.663 1.00 0.00 H new ATOM 0 HB2 PHE A 12 29.865 22.969 30.030 1.00 0.00 H new ATOM 0 HB3 PHE A 12 30.966 24.321 30.210 1.00 0.00 H new ATOM 0 HD1 PHE A 12 30.379 20.761 31.132 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.159 24.049 31.191 1.00 0.00 H new ATOM 0 HE1 PHE A 12 32.230 19.188 31.656 1.00 0.00 H new ATOM 0 HE2 PHE A 12 35.007 22.478 31.721 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.553 20.040 31.908 1.00 0.00 H new ATOM 184 N LEU A 13 27.440 24.760 31.202 1.00 0.00 N ATOM 185 CA LEU A 13 26.355 25.672 30.829 1.00 0.00 C ATOM 186 C LEU A 13 25.814 26.428 32.060 1.00 0.00 C ATOM 187 O LEU A 13 26.271 26.226 33.190 1.00 0.00 O ATOM 188 CB LEU A 13 25.246 24.847 30.132 1.00 0.00 C ATOM 189 CG LEU A 13 25.670 24.161 28.819 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.546 23.251 28.318 1.00 0.00 C ATOM 191 CD2 LEU A 13 25.990 25.171 27.712 1.00 0.00 C ATOM 0 H LEU A 13 27.116 23.801 31.330 1.00 0.00 H new ATOM 0 HA LEU A 13 26.728 26.431 30.142 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.893 24.084 30.825 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.402 25.504 29.924 1.00 0.00 H new ATOM 0 HG LEU A 13 26.570 23.588 29.041 1.00 0.00 H new ATOM 0 HD11 LEU A 13 24.854 22.770 27.390 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.333 22.489 29.068 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.650 23.845 28.139 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.284 24.638 26.807 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.108 25.777 27.506 1.00 0.00 H new ATOM 0 HD23 LEU A 13 26.807 25.817 28.034 1.00 0.00 H new ATOM 203 N PHE A 14 24.809 27.280 31.856 1.00 0.00 N ATOM 204 CA PHE A 14 24.225 28.153 32.889 1.00 0.00 C ATOM 205 C PHE A 14 22.681 28.092 32.931 1.00 0.00 C ATOM 206 O PHE A 14 22.015 29.020 33.390 1.00 0.00 O ATOM 207 CB PHE A 14 24.781 29.578 32.697 1.00 0.00 C ATOM 208 CG PHE A 14 25.243 30.231 33.986 1.00 0.00 C ATOM 209 CD1 PHE A 14 26.510 29.913 34.513 1.00 0.00 C ATOM 210 CD2 PHE A 14 24.418 31.147 34.665 1.00 0.00 C ATOM 211 CE1 PHE A 14 26.951 30.510 35.709 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.857 31.742 35.862 1.00 0.00 C ATOM 213 CZ PHE A 14 26.124 31.426 36.383 1.00 0.00 C ATOM 0 H PHE A 14 24.363 27.389 30.945 1.00 0.00 H new ATOM 0 HA PHE A 14 24.523 27.793 33.874 1.00 0.00 H new ATOM 0 HB2 PHE A 14 25.617 29.541 31.999 1.00 0.00 H new ATOM 0 HB3 PHE A 14 24.011 30.200 32.240 1.00 0.00 H new ATOM 0 HD1 PHE A 14 27.146 29.208 33.997 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.445 31.394 34.266 1.00 0.00 H new ATOM 0 HE1 PHE A 14 27.924 30.265 36.109 1.00 0.00 H new ATOM 0 HE2 PHE A 14 24.220 32.442 36.381 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.462 31.886 37.300 1.00 0.00 H new ATOM 223 N GLY A 15 22.088 27.010 32.414 1.00 0.00 N ATOM 224 CA GLY A 15 20.635 26.876 32.276 1.00 0.00 C ATOM 225 C GLY A 15 20.042 27.886 31.290 1.00 0.00 C ATOM 226 O GLY A 15 19.006 28.500 31.573 1.00 0.00 O ATOM 0 H GLY A 15 22.607 26.198 32.078 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.397 25.866 31.943 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.167 27.008 33.252 1.00 0.00 H new ATOM 230 N LYS A 16 20.729 28.109 30.159 1.00 0.00 N ATOM 231 CA LYS A 16 20.286 28.976 29.051 1.00 0.00 C ATOM 232 C LYS A 16 18.909 28.532 28.518 1.00 0.00 C ATOM 233 O LYS A 16 18.557 27.355 28.649 1.00 0.00 O ATOM 234 CB LYS A 16 21.326 28.963 27.905 1.00 0.00 C ATOM 235 CG LYS A 16 22.318 30.140 27.912 1.00 0.00 C ATOM 236 CD LYS A 16 23.394 30.083 29.008 1.00 0.00 C ATOM 237 CE LYS A 16 24.477 31.147 28.755 1.00 0.00 C ATOM 238 NZ LYS A 16 25.465 30.709 27.737 1.00 0.00 N ATOM 0 H LYS A 16 21.637 27.678 29.983 1.00 0.00 H new ATOM 0 HA LYS A 16 20.195 29.992 29.436 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.890 28.032 27.957 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.795 28.961 26.953 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.813 30.183 26.942 1.00 0.00 H new ATOM 0 HG3 LYS A 16 21.756 31.067 28.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 22.937 30.246 29.984 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.847 29.092 29.030 1.00 0.00 H new ATOM 0 HE2 LYS A 16 24.005 32.073 28.426 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.993 31.367 29.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.175 31.456 27.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 25.935 29.840 28.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.977 30.524 26.837 1.00 0.00 H new ATOM 252 N PRO A 17 18.131 29.427 27.884 1.00 0.00 N ATOM 253 CA PRO A 17 16.894 29.039 27.211 1.00 0.00 C ATOM 254 C PRO A 17 17.158 28.074 26.041 1.00 0.00 C ATOM 255 O PRO A 17 18.251 28.029 25.469 1.00 0.00 O ATOM 256 CB PRO A 17 16.253 30.356 26.756 1.00 0.00 C ATOM 257 CG PRO A 17 17.440 31.305 26.608 1.00 0.00 C ATOM 258 CD PRO A 17 18.393 30.849 27.708 1.00 0.00 C ATOM 0 HA PRO A 17 16.227 28.486 27.873 1.00 0.00 H new ATOM 0 HB2 PRO A 17 15.717 30.236 25.815 1.00 0.00 H new ATOM 0 HB3 PRO A 17 15.534 30.725 27.488 1.00 0.00 H new ATOM 0 HG2 PRO A 17 17.897 31.227 25.622 1.00 0.00 H new ATOM 0 HG3 PRO A 17 17.142 32.345 26.739 1.00 0.00 H new ATOM 0 HD2 PRO A 17 19.431 31.025 27.426 1.00 0.00 H new ATOM 0 HD3 PRO A 17 18.217 31.398 28.633 1.00 0.00 H new ATOM 266 N PHE A 18 16.144 27.292 25.677 1.00 0.00 N ATOM 267 CA PHE A 18 16.138 26.507 24.441 1.00 0.00 C ATOM 268 C PHE A 18 15.884 27.392 23.205 1.00 0.00 C ATOM 269 O PHE A 18 15.228 28.435 23.304 1.00 0.00 O ATOM 270 CB PHE A 18 15.085 25.401 24.577 1.00 0.00 C ATOM 271 CG PHE A 18 15.114 24.381 23.458 1.00 0.00 C ATOM 272 CD1 PHE A 18 16.280 23.628 23.221 1.00 0.00 C ATOM 273 CD2 PHE A 18 13.976 24.170 22.658 1.00 0.00 C ATOM 274 CE1 PHE A 18 16.314 22.687 22.178 1.00 0.00 C ATOM 275 CE2 PHE A 18 14.001 23.209 21.633 1.00 0.00 C ATOM 276 CZ PHE A 18 15.173 22.473 21.388 1.00 0.00 C ATOM 0 H PHE A 18 15.297 27.183 26.234 1.00 0.00 H new ATOM 0 HA PHE A 18 17.119 26.057 24.289 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.233 24.887 25.527 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.096 25.858 24.613 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.151 23.774 23.843 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.081 24.748 22.832 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.218 22.128 21.984 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.120 23.036 21.033 1.00 0.00 H new ATOM 0 HZ PHE A 18 15.196 21.743 20.592 1.00 0.00 H new ATOM 286 N VAL A 19 16.394 26.978 22.044 1.00 0.00 N ATOM 287 CA VAL A 19 16.291 27.700 20.762 1.00 0.00 C ATOM 288 C VAL A 19 14.908 27.565 20.103 1.00 0.00 C ATOM 289 O VAL A 19 14.146 26.640 20.397 1.00 0.00 O ATOM 290 CB VAL A 19 17.393 27.241 19.786 1.00 0.00 C ATOM 291 CG1 VAL A 19 18.770 27.655 20.312 1.00 0.00 C ATOM 292 CG2 VAL A 19 17.390 25.732 19.521 1.00 0.00 C ATOM 0 H VAL A 19 16.909 26.101 21.961 1.00 0.00 H new ATOM 0 HA VAL A 19 16.430 28.756 20.994 1.00 0.00 H new ATOM 0 HB VAL A 19 17.177 27.733 18.838 1.00 0.00 H new ATOM 0 HG11 VAL A 19 19.540 27.325 19.615 1.00 0.00 H new ATOM 0 HG12 VAL A 19 18.810 28.740 20.411 1.00 0.00 H new ATOM 0 HG13 VAL A 19 18.941 27.195 21.285 1.00 0.00 H new ATOM 0 HG21 VAL A 19 18.192 25.483 18.826 1.00 0.00 H new ATOM 0 HG22 VAL A 19 17.544 25.198 20.459 1.00 0.00 H new ATOM 0 HG23 VAL A 19 16.432 25.440 19.090 1.00 0.00 H new ATOM 302 N PHE A 20 14.598 28.463 19.156 1.00 0.00 N ATOM 303 CA PHE A 20 13.301 28.553 18.450 1.00 0.00 C ATOM 304 C PHE A 20 13.469 28.746 16.930 1.00 0.00 C ATOM 305 O PHE A 20 13.170 29.838 16.389 1.00 0.00 O ATOM 306 CB PHE A 20 12.441 29.670 19.090 1.00 0.00 C ATOM 307 CG PHE A 20 12.085 29.520 20.562 1.00 0.00 C ATOM 308 CD1 PHE A 20 11.448 28.351 21.023 1.00 0.00 C ATOM 309 CD2 PHE A 20 12.321 30.586 21.453 1.00 0.00 C ATOM 310 CE1 PHE A 20 11.054 28.249 22.367 1.00 0.00 C ATOM 311 CE2 PHE A 20 11.918 30.483 22.794 1.00 0.00 C ATOM 312 CZ PHE A 20 11.284 29.317 23.249 1.00 0.00 C ATOM 313 OXT PHE A 20 13.914 27.786 16.258 1.00 0.00 O ATOM 0 H PHE A 20 15.262 29.173 18.847 1.00 0.00 H new ATOM 0 HA PHE A 20 12.781 27.602 18.566 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.969 30.615 18.965 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.512 29.747 18.524 1.00 0.00 H new ATOM 0 HD1 PHE A 20 11.263 27.533 20.343 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.812 31.482 21.104 1.00 0.00 H new ATOM 0 HE1 PHE A 20 10.574 27.349 22.722 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.096 31.302 23.476 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.972 29.241 24.280 1.00 0.00 H new TER 323 PHE A 20