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+ 176:sc= -0.195 (180deg=-0.226) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 30.363 26.757 10.269 1.00 0.00 N ATOM 2 CA LEU A 1 30.186 25.368 10.740 1.00 0.00 C ATOM 3 C LEU A 1 28.784 24.863 10.409 1.00 0.00 C ATOM 4 O LEU A 1 27.839 25.640 10.373 1.00 0.00 O ATOM 5 CB LEU A 1 30.511 25.186 12.240 1.00 0.00 C ATOM 6 CG LEU A 1 29.723 26.089 13.217 1.00 0.00 C ATOM 7 CD1 LEU A 1 29.553 25.400 14.572 1.00 0.00 C ATOM 8 CD2 LEU A 1 30.441 27.415 13.482 1.00 0.00 C ATOM 0 H1 LEU A 1 31.298 27.107 10.562 1.00 0.00 H new ATOM 0 H2 LEU A 1 30.293 26.783 9.232 1.00 0.00 H new ATOM 0 H3 LEU A 1 29.623 27.360 10.681 1.00 0.00 H new ATOM 0 HA LEU A 1 30.914 24.760 10.202 1.00 0.00 H new ATOM 0 HB2 LEU A 1 30.326 24.146 12.508 1.00 0.00 H new ATOM 0 HB3 LEU A 1 31.576 25.368 12.386 1.00 0.00 H new ATOM 0 HG LEU A 1 28.760 26.276 12.743 1.00 0.00 H new ATOM 0 HD11 LEU A 1 28.996 26.052 15.245 1.00 0.00 H new ATOM 0 HD12 LEU A 1 29.008 24.465 14.439 1.00 0.00 H new ATOM 0 HD13 LEU A 1 30.534 25.191 14.999 1.00 0.00 H new ATOM 0 HD21 LEU A 1 29.851 28.016 14.173 1.00 0.00 H new ATOM 0 HD22 LEU A 1 31.420 27.218 13.918 1.00 0.00 H new ATOM 0 HD23 LEU A 1 30.564 27.956 12.544 1.00 0.00 H new ATOM 22 N GLU A 2 28.614 23.551 10.245 1.00 0.00 N ATOM 23 CA GLU A 2 27.342 22.912 9.854 1.00 0.00 C ATOM 24 C GLU A 2 26.782 21.952 10.934 1.00 0.00 C ATOM 25 O GLU A 2 25.748 21.307 10.734 1.00 0.00 O ATOM 26 CB GLU A 2 27.559 22.181 8.515 1.00 0.00 C ATOM 27 CG GLU A 2 26.278 22.049 7.676 1.00 0.00 C ATOM 28 CD GLU A 2 26.463 21.042 6.541 1.00 0.00 C ATOM 29 OE1 GLU A 2 26.776 19.858 6.822 1.00 0.00 O ATOM 30 OE2 GLU A 2 26.348 21.410 5.349 1.00 0.00 O ATOM 0 H GLU A 2 29.371 22.881 10.382 1.00 0.00 H new ATOM 0 HA GLU A 2 26.587 23.690 9.745 1.00 0.00 H new ATOM 0 HB2 GLU A 2 28.311 22.717 7.935 1.00 0.00 H new ATOM 0 HB3 GLU A 2 27.959 21.186 8.713 1.00 0.00 H new ATOM 0 HG2 GLU A 2 25.453 21.734 8.314 1.00 0.00 H new ATOM 0 HG3 GLU A 2 26.009 23.021 7.263 1.00 0.00 H new ATOM 37 N ALA A 3 27.442 21.853 12.094 1.00 0.00 N ATOM 38 CA ALA A 3 27.004 21.066 13.252 1.00 0.00 C ATOM 39 C ALA A 3 27.419 21.731 14.577 1.00 0.00 C ATOM 40 O ALA A 3 28.612 21.858 14.874 1.00 0.00 O ATOM 41 CB ALA A 3 27.566 19.644 13.128 1.00 0.00 C ATOM 0 H ALA A 3 28.326 22.335 12.257 1.00 0.00 H new ATOM 0 HA ALA A 3 25.915 21.018 13.263 1.00 0.00 H new ATOM 0 HB1 ALA A 3 27.246 19.050 13.984 1.00 0.00 H new ATOM 0 HB2 ALA A 3 27.197 19.186 12.211 1.00 0.00 H new ATOM 0 HB3 ALA A 3 28.655 19.684 13.101 1.00 0.00 H new ATOM 47 N ILE A 4 26.436 22.186 15.364 1.00 0.00 N ATOM 48 CA ILE A 4 26.647 22.888 16.643 1.00 0.00 C ATOM 49 C ILE A 4 27.245 21.923 17.690 1.00 0.00 C ATOM 50 O ILE A 4 26.739 20.805 17.832 1.00 0.00 O ATOM 51 CB ILE A 4 25.312 23.507 17.135 1.00 0.00 C ATOM 52 CG1 ILE A 4 24.858 24.601 16.137 1.00 0.00 C ATOM 53 CG2 ILE A 4 25.420 24.095 18.557 1.00 0.00 C ATOM 54 CD1 ILE A 4 23.522 25.267 16.483 1.00 0.00 C ATOM 0 H ILE A 4 25.450 22.076 15.127 1.00 0.00 H new ATOM 0 HA ILE A 4 27.359 23.700 16.496 1.00 0.00 H new ATOM 0 HB ILE A 4 24.572 22.708 17.181 1.00 0.00 H new ATOM 0 HG12 ILE A 4 25.629 25.370 16.085 1.00 0.00 H new ATOM 0 HG13 ILE A 4 24.782 24.159 15.144 1.00 0.00 H new ATOM 0 HG21 ILE A 4 24.458 24.515 18.851 1.00 0.00 H new ATOM 0 HG22 ILE A 4 25.701 23.307 19.256 1.00 0.00 H new ATOM 0 HG23 ILE A 4 26.177 24.879 18.570 1.00 0.00 H new ATOM 0 HD11 ILE A 4 23.284 26.019 15.730 1.00 0.00 H new ATOM 0 HD12 ILE A 4 22.735 24.514 16.504 1.00 0.00 H new ATOM 0 HD13 ILE A 4 23.595 25.743 17.461 1.00 0.00 H new ATOM 66 N PRO A 5 28.286 22.327 18.447 1.00 0.00 N ATOM 67 CA PRO A 5 28.859 21.498 19.505 1.00 0.00 C ATOM 68 C PRO A 5 27.877 21.339 20.674 1.00 0.00 C ATOM 69 O PRO A 5 27.433 22.321 21.278 1.00 0.00 O ATOM 70 CB PRO A 5 30.156 22.199 19.922 1.00 0.00 C ATOM 71 CG PRO A 5 29.893 23.668 19.596 1.00 0.00 C ATOM 72 CD PRO A 5 28.989 23.603 18.369 1.00 0.00 C ATOM 0 HA PRO A 5 29.063 20.483 19.164 1.00 0.00 H new ATOM 0 HB2 PRO A 5 30.366 22.055 20.982 1.00 0.00 H new ATOM 0 HB3 PRO A 5 31.014 21.814 19.372 1.00 0.00 H new ATOM 0 HG2 PRO A 5 29.408 24.183 20.425 1.00 0.00 H new ATOM 0 HG3 PRO A 5 30.818 24.204 19.385 1.00 0.00 H new ATOM 0 HD2 PRO A 5 28.285 24.435 18.360 1.00 0.00 H new ATOM 0 HD3 PRO A 5 29.573 23.670 17.451 1.00 0.00 H new ATOM 80 N CYS A 6 27.552 20.090 21.012 1.00 0.00 N ATOM 81 CA CYS A 6 26.599 19.738 22.077 1.00 0.00 C ATOM 82 C CYS A 6 27.180 18.701 23.063 1.00 0.00 C ATOM 83 O CYS A 6 26.499 18.237 23.979 1.00 0.00 O ATOM 84 CB CYS A 6 25.291 19.293 21.405 1.00 0.00 C ATOM 85 SG CYS A 6 23.889 19.418 22.551 1.00 0.00 S ATOM 0 H CYS A 6 27.950 19.275 20.546 1.00 0.00 H new ATOM 0 HA CYS A 6 26.392 20.605 22.704 1.00 0.00 H new ATOM 0 HB2 CYS A 6 25.102 19.910 20.527 1.00 0.00 H new ATOM 0 HB3 CYS A 6 25.389 18.265 21.057 1.00 0.00 H new ATOM 0 HG CYS A 6 22.802 19.036 21.950 1.00 0.00 H new ATOM 91 N SER A 7 28.467 18.372 22.906 1.00 0.00 N ATOM 92 CA SER A 7 29.231 17.441 23.743 1.00 0.00 C ATOM 93 C SER A 7 29.902 18.181 24.920 1.00 0.00 C ATOM 94 O SER A 7 31.114 18.097 25.149 1.00 0.00 O ATOM 95 CB SER A 7 30.212 16.683 22.839 1.00 0.00 C ATOM 96 OG SER A 7 30.611 15.453 23.408 1.00 0.00 O ATOM 0 H SER A 7 29.032 18.768 22.154 1.00 0.00 H new ATOM 0 HA SER A 7 28.576 16.707 24.213 1.00 0.00 H new ATOM 0 HB2 SER A 7 29.746 16.501 21.871 1.00 0.00 H new ATOM 0 HB3 SER A 7 31.091 17.302 22.659 1.00 0.00 H new ATOM 0 HG SER A 7 31.234 14.999 22.803 1.00 0.00 H new ATOM 102 N ILE A 8 29.106 18.980 25.643 1.00 0.00 N ATOM 103 CA ILE A 8 29.535 19.828 26.769 1.00 0.00 C ATOM 104 C ILE A 8 28.906 19.286 28.072 1.00 0.00 C ATOM 105 O ILE A 8 27.696 19.018 28.089 1.00 0.00 O ATOM 106 CB ILE A 8 29.173 21.321 26.537 1.00 0.00 C ATOM 107 CG1 ILE A 8 29.658 21.833 25.157 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.774 22.195 27.657 1.00 0.00 C ATOM 109 CD1 ILE A 8 29.368 23.318 24.889 1.00 0.00 C ATOM 0 H ILE A 8 28.107 19.058 25.454 1.00 0.00 H new ATOM 0 HA ILE A 8 30.621 19.788 26.851 1.00 0.00 H new ATOM 0 HB ILE A 8 28.086 21.395 26.555 1.00 0.00 H new ATOM 0 HG12 ILE A 8 30.732 21.666 25.079 1.00 0.00 H new ATOM 0 HG13 ILE A 8 29.185 21.237 24.376 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.513 23.239 27.483 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.375 21.877 28.620 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.859 22.087 27.660 1.00 0.00 H new ATOM 0 HD11 ILE A 8 29.741 23.589 23.902 1.00 0.00 H new ATOM 0 HD12 ILE A 8 28.293 23.492 24.931 1.00 0.00 H new ATOM 0 HD13 ILE A 8 29.864 23.928 25.644 1.00 0.00 H new ATOM 121 N PRO A 9 29.686 19.104 29.158 1.00 0.00 N ATOM 122 CA PRO A 9 29.178 18.593 30.434 1.00 0.00 C ATOM 123 C PRO A 9 28.268 19.608 31.160 1.00 0.00 C ATOM 124 O PRO A 9 28.299 20.801 30.845 1.00 0.00 O ATOM 125 CB PRO A 9 30.432 18.271 31.258 1.00 0.00 C ATOM 126 CG PRO A 9 31.466 19.263 30.736 1.00 0.00 C ATOM 127 CD PRO A 9 31.123 19.344 29.252 1.00 0.00 C ATOM 0 HA PRO A 9 28.546 17.718 30.284 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.255 18.401 32.326 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.755 17.240 31.111 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.382 20.233 31.226 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.485 18.911 30.899 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.383 20.321 28.844 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.681 18.601 28.681 1.00 0.00 H new ATOM 135 N PRO A 10 27.482 19.174 32.167 1.00 0.00 N ATOM 136 CA PRO A 10 26.593 20.033 32.955 1.00 0.00 C ATOM 137 C PRO A 10 27.353 20.998 33.894 1.00 0.00 C ATOM 138 O PRO A 10 27.406 20.808 35.113 1.00 0.00 O ATOM 139 CB PRO A 10 25.644 19.070 33.680 1.00 0.00 C ATOM 140 CG PRO A 10 26.474 17.800 33.841 1.00 0.00 C ATOM 141 CD PRO A 10 27.307 17.779 32.561 1.00 0.00 C ATOM 0 HA PRO A 10 26.033 20.721 32.322 1.00 0.00 H new ATOM 0 HB2 PRO A 10 25.329 19.468 34.645 1.00 0.00 H new ATOM 0 HB3 PRO A 10 24.739 18.887 33.100 1.00 0.00 H new ATOM 0 HG2 PRO A 10 27.101 17.836 34.732 1.00 0.00 H new ATOM 0 HG3 PRO A 10 25.845 16.914 33.930 1.00 0.00 H new ATOM 0 HD2 PRO A 10 28.271 17.299 32.731 1.00 0.00 H new ATOM 0 HD3 PRO A 10 26.803 17.213 31.777 1.00 0.00 H new ATOM 149 N GLU A 11 27.964 22.034 33.314 1.00 0.00 N ATOM 150 CA GLU A 11 28.651 23.141 34.003 1.00 0.00 C ATOM 151 C GLU A 11 28.323 24.508 33.382 1.00 0.00 C ATOM 152 O GLU A 11 27.889 25.410 34.098 1.00 0.00 O ATOM 153 CB GLU A 11 30.175 22.945 33.952 1.00 0.00 C ATOM 154 CG GLU A 11 30.695 21.906 34.948 1.00 0.00 C ATOM 155 CD GLU A 11 32.223 21.782 34.907 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.936 22.792 34.698 1.00 0.00 O ATOM 157 OE2 GLU A 11 32.754 20.655 35.051 1.00 0.00 O ATOM 0 H GLU A 11 27.997 22.133 32.299 1.00 0.00 H new ATOM 0 HA GLU A 11 28.296 23.129 35.033 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.460 22.644 32.944 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.662 23.900 34.149 1.00 0.00 H new ATOM 0 HG2 GLU A 11 30.381 22.181 35.955 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.247 20.937 34.728 1.00 0.00 H new ATOM 164 N PHE A 12 28.493 24.654 32.061 1.00 0.00 N ATOM 165 CA PHE A 12 28.273 25.903 31.308 1.00 0.00 C ATOM 166 C PHE A 12 26.850 26.480 31.415 1.00 0.00 C ATOM 167 O PHE A 12 26.662 27.695 31.322 1.00 0.00 O ATOM 168 CB PHE A 12 28.636 25.671 29.830 1.00 0.00 C ATOM 169 CG PHE A 12 27.586 24.947 28.996 1.00 0.00 C ATOM 170 CD1 PHE A 12 27.212 23.621 29.292 1.00 0.00 C ATOM 171 CD2 PHE A 12 26.974 25.606 27.914 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.234 22.966 28.525 1.00 0.00 C ATOM 173 CE2 PHE A 12 25.997 24.952 27.141 1.00 0.00 C ATOM 174 CZ PHE A 12 25.625 23.631 27.449 1.00 0.00 C ATOM 0 H PHE A 12 28.797 23.884 31.465 1.00 0.00 H new ATOM 0 HA PHE A 12 28.921 26.651 31.765 1.00 0.00 H new ATOM 0 HB2 PHE A 12 28.836 26.638 29.368 1.00 0.00 H new ATOM 0 HB3 PHE A 12 29.563 25.100 29.788 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.681 23.104 30.116 1.00 0.00 H new ATOM 0 HD2 PHE A 12 27.256 26.621 27.675 1.00 0.00 H new ATOM 0 HE1 PHE A 12 25.951 21.951 28.763 1.00 0.00 H new ATOM 0 HE2 PHE A 12 25.533 25.464 26.311 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.872 23.129 26.859 1.00 0.00 H new ATOM 184 N LEU A 13 25.858 25.612 31.619 1.00 0.00 N ATOM 185 CA LEU A 13 24.432 25.894 31.786 1.00 0.00 C ATOM 186 C LEU A 13 23.790 24.756 32.596 1.00 0.00 C ATOM 187 O LEU A 13 24.348 23.660 32.704 1.00 0.00 O ATOM 188 CB LEU A 13 23.743 25.977 30.403 1.00 0.00 C ATOM 189 CG LEU A 13 23.892 27.295 29.623 1.00 0.00 C ATOM 190 CD1 LEU A 13 23.143 27.182 28.294 1.00 0.00 C ATOM 191 CD2 LEU A 13 23.299 28.475 30.393 1.00 0.00 C ATOM 0 H LEU A 13 26.047 24.611 31.676 1.00 0.00 H new ATOM 0 HA LEU A 13 24.311 26.844 32.306 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.133 25.171 29.782 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.679 25.785 30.543 1.00 0.00 H new ATOM 0 HG LEU A 13 24.957 27.468 29.468 1.00 0.00 H new ATOM 0 HD11 LEU A 13 23.246 28.114 27.738 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.561 26.363 27.709 1.00 0.00 H new ATOM 0 HD13 LEU A 13 22.088 26.989 28.486 1.00 0.00 H new ATOM 0 HD21 LEU A 13 23.423 29.388 29.811 1.00 0.00 H new ATOM 0 HD22 LEU A 13 22.238 28.298 30.569 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.813 28.581 31.348 1.00 0.00 H new ATOM 203 N PHE A 14 22.581 24.997 33.107 1.00 0.00 N ATOM 204 CA PHE A 14 21.812 24.071 33.955 1.00 0.00 C ATOM 205 C PHE A 14 20.458 23.672 33.330 1.00 0.00 C ATOM 206 O PHE A 14 19.474 23.452 34.042 1.00 0.00 O ATOM 207 CB PHE A 14 21.659 24.698 35.354 1.00 0.00 C ATOM 208 CG PHE A 14 22.968 24.948 36.081 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.699 23.865 36.602 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.448 26.259 36.263 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.893 24.086 37.310 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.638 26.483 36.977 1.00 0.00 C ATOM 213 CZ PHE A 14 25.361 25.397 37.501 1.00 0.00 C ATOM 0 H PHE A 14 22.088 25.874 32.938 1.00 0.00 H new ATOM 0 HA PHE A 14 22.360 23.133 34.043 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.126 25.644 35.258 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.038 24.043 35.965 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.340 22.857 36.457 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.900 27.095 35.853 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.450 23.250 37.706 1.00 0.00 H new ATOM 0 HE2 PHE A 14 24.997 27.491 37.123 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.275 25.570 38.050 1.00 0.00 H new ATOM 223 N GLY A 15 20.356 23.633 31.995 1.00 0.00 N ATOM 224 CA GLY A 15 19.093 23.359 31.294 1.00 0.00 C ATOM 225 C GLY A 15 18.072 24.500 31.397 1.00 0.00 C ATOM 226 O GLY A 15 16.866 24.251 31.344 1.00 0.00 O ATOM 0 H GLY A 15 21.146 23.790 31.370 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.305 23.167 30.242 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.651 22.450 31.701 1.00 0.00 H new ATOM 230 N LYS A 16 18.550 25.739 31.591 1.00 0.00 N ATOM 231 CA LYS A 16 17.724 26.952 31.693 1.00 0.00 C ATOM 232 C LYS A 16 16.809 27.135 30.465 1.00 0.00 C ATOM 233 O LYS A 16 17.198 26.736 29.359 1.00 0.00 O ATOM 234 CB LYS A 16 18.628 28.190 31.883 1.00 0.00 C ATOM 235 CG LYS A 16 19.170 28.395 33.310 1.00 0.00 C ATOM 236 CD LYS A 16 18.056 28.662 34.333 1.00 0.00 C ATOM 237 CE LYS A 16 18.582 29.178 35.676 1.00 0.00 C ATOM 238 NZ LYS A 16 17.505 29.129 36.691 1.00 0.00 N ATOM 0 H LYS A 16 19.548 25.930 31.684 1.00 0.00 H new ATOM 0 HA LYS A 16 17.076 26.840 32.562 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.473 28.111 31.199 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.066 29.078 31.594 1.00 0.00 H new ATOM 0 HG2 LYS A 16 19.731 27.511 33.612 1.00 0.00 H new ATOM 0 HG3 LYS A 16 19.869 29.232 33.313 1.00 0.00 H new ATOM 0 HD2 LYS A 16 17.358 29.390 33.919 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.495 27.742 34.499 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.428 28.573 36.002 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.944 30.200 35.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.868 29.480 37.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.710 29.724 36.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.179 28.148 36.804 1.00 0.00 H new ATOM 252 N PRO A 17 15.631 27.773 30.629 1.00 0.00 N ATOM 253 CA PRO A 17 14.725 28.064 29.522 1.00 0.00 C ATOM 254 C PRO A 17 15.412 28.988 28.509 1.00 0.00 C ATOM 255 O PRO A 17 15.987 30.016 28.880 1.00 0.00 O ATOM 256 CB PRO A 17 13.477 28.687 30.156 1.00 0.00 C ATOM 257 CG PRO A 17 13.992 29.301 31.453 1.00 0.00 C ATOM 258 CD PRO A 17 15.104 28.340 31.866 1.00 0.00 C ATOM 0 HA PRO A 17 14.446 27.173 28.959 1.00 0.00 H new ATOM 0 HB2 PRO A 17 13.033 29.441 29.506 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.709 27.937 30.346 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.368 30.313 31.300 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.210 29.363 32.209 1.00 0.00 H new ATOM 0 HD2 PRO A 17 15.885 28.862 32.419 1.00 0.00 H new ATOM 0 HD3 PRO A 17 14.720 27.558 32.520 1.00 0.00 H new ATOM 266 N PHE A 18 15.382 28.602 27.234 1.00 0.00 N ATOM 267 CA PHE A 18 16.153 29.242 26.167 1.00 0.00 C ATOM 268 C PHE A 18 15.207 29.844 25.124 1.00 0.00 C ATOM 269 O PHE A 18 14.547 29.126 24.369 1.00 0.00 O ATOM 270 CB PHE A 18 17.157 28.234 25.590 1.00 0.00 C ATOM 271 CG PHE A 18 18.326 28.870 24.862 1.00 0.00 C ATOM 272 CD1 PHE A 18 19.319 29.542 25.601 1.00 0.00 C ATOM 273 CD2 PHE A 18 18.441 28.786 23.461 1.00 0.00 C ATOM 274 CE1 PHE A 18 20.413 30.137 24.947 1.00 0.00 C ATOM 275 CE2 PHE A 18 19.537 29.380 22.806 1.00 0.00 C ATOM 276 CZ PHE A 18 20.522 30.057 23.548 1.00 0.00 C ATOM 0 H PHE A 18 14.811 27.822 26.907 1.00 0.00 H new ATOM 0 HA PHE A 18 16.737 30.076 26.557 1.00 0.00 H new ATOM 0 HB2 PHE A 18 17.541 27.616 26.401 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.634 27.569 24.903 1.00 0.00 H new ATOM 0 HD1 PHE A 18 19.240 29.601 26.676 1.00 0.00 H new ATOM 0 HD2 PHE A 18 17.688 28.265 22.888 1.00 0.00 H new ATOM 0 HE1 PHE A 18 21.168 30.655 25.519 1.00 0.00 H new ATOM 0 HE2 PHE A 18 19.622 29.316 21.731 1.00 0.00 H new ATOM 0 HZ PHE A 18 21.360 30.514 23.044 1.00 0.00 H new ATOM 286 N VAL A 19 15.086 31.172 25.142 1.00 0.00 N ATOM 287 CA VAL A 19 14.036 31.944 24.453 1.00 0.00 C ATOM 288 C VAL A 19 14.406 32.293 23.003 1.00 0.00 C ATOM 289 O VAL A 19 14.171 33.408 22.532 1.00 0.00 O ATOM 290 CB VAL A 19 13.618 33.174 25.284 1.00 0.00 C ATOM 291 CG1 VAL A 19 12.961 32.722 26.591 1.00 0.00 C ATOM 292 CG2 VAL A 19 14.776 34.118 25.627 1.00 0.00 C ATOM 0 H VAL A 19 15.738 31.767 25.654 1.00 0.00 H new ATOM 0 HA VAL A 19 13.160 31.300 24.373 1.00 0.00 H new ATOM 0 HB VAL A 19 12.922 33.730 24.656 1.00 0.00 H new ATOM 0 HG11 VAL A 19 12.669 33.596 27.173 1.00 0.00 H new ATOM 0 HG12 VAL A 19 12.078 32.124 26.366 1.00 0.00 H new ATOM 0 HG13 VAL A 19 13.668 32.124 27.166 1.00 0.00 H new ATOM 0 HG21 VAL A 19 14.400 34.957 26.212 1.00 0.00 H new ATOM 0 HG22 VAL A 19 15.526 33.579 26.206 1.00 0.00 H new ATOM 0 HG23 VAL A 19 15.227 34.490 24.707 1.00 0.00 H new ATOM 302 N PHE A 20 15.020 31.343 22.292 1.00 0.00 N ATOM 303 CA PHE A 20 15.561 31.506 20.937 1.00 0.00 C ATOM 304 C PHE A 20 14.697 30.794 19.898 1.00 0.00 C ATOM 305 O PHE A 20 14.587 29.544 19.915 1.00 0.00 O ATOM 306 CB PHE A 20 17.024 31.035 20.917 1.00 0.00 C ATOM 307 CG PHE A 20 17.766 31.257 19.610 1.00 0.00 C ATOM 308 CD1 PHE A 20 17.858 32.545 19.047 1.00 0.00 C ATOM 309 CD2 PHE A 20 18.403 30.180 18.966 1.00 0.00 C ATOM 310 CE1 PHE A 20 18.580 32.749 17.857 1.00 0.00 C ATOM 311 CE2 PHE A 20 19.123 30.383 17.776 1.00 0.00 C ATOM 312 CZ PHE A 20 19.224 31.671 17.226 1.00 0.00 C ATOM 313 OXT PHE A 20 14.100 31.496 19.051 1.00 0.00 O ATOM 0 H PHE A 20 15.160 30.401 22.658 1.00 0.00 H new ATOM 0 HA PHE A 20 15.540 32.561 20.663 1.00 0.00 H new ATOM 0 HB2 PHE A 20 17.564 31.549 21.712 1.00 0.00 H new ATOM 0 HB3 PHE A 20 17.048 29.971 21.152 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.372 33.379 19.531 1.00 0.00 H new ATOM 0 HD2 PHE A 20 18.338 29.189 19.390 1.00 0.00 H new ATOM 0 HE1 PHE A 20 18.640 33.738 17.427 1.00 0.00 H new ATOM 0 HE2 PHE A 20 19.599 29.548 17.284 1.00 0.00 H new ATOM 0 HZ PHE A 20 19.794 31.832 16.323 1.00 0.00 H new TER 323 PHE A 20