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+ 161:sc= -0.322 (180deg=-0.802) USER MOD Single : A 6 CYS SG : rot 180:sc= 0.0099 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 30.631 17.453 10.442 1.00 0.00 N ATOM 2 CA LEU A 1 29.583 17.666 9.424 1.00 0.00 C ATOM 3 C LEU A 1 28.176 17.861 10.025 1.00 0.00 C ATOM 4 O LEU A 1 27.195 17.310 9.517 1.00 0.00 O ATOM 5 CB LEU A 1 29.617 16.570 8.340 1.00 0.00 C ATOM 6 CG LEU A 1 29.253 15.134 8.793 1.00 0.00 C ATOM 7 CD1 LEU A 1 28.764 14.306 7.607 1.00 0.00 C ATOM 8 CD2 LEU A 1 30.441 14.388 9.400 1.00 0.00 C ATOM 0 H1 LEU A 1 31.464 17.018 9.997 1.00 0.00 H new ATOM 0 H2 LEU A 1 30.899 18.367 10.861 1.00 0.00 H new ATOM 0 H3 LEU A 1 30.269 16.824 11.187 1.00 0.00 H new ATOM 0 HA LEU A 1 29.817 18.612 8.936 1.00 0.00 H new ATOM 0 HB2 LEU A 1 28.933 16.859 7.542 1.00 0.00 H new ATOM 0 HB3 LEU A 1 30.618 16.548 7.909 1.00 0.00 H new ATOM 0 HG LEU A 1 28.476 15.250 9.548 1.00 0.00 H new ATOM 0 HD11 LEU A 1 28.513 13.300 7.944 1.00 0.00 H new ATOM 0 HD12 LEU A 1 27.880 14.775 7.175 1.00 0.00 H new ATOM 0 HD13 LEU A 1 29.550 14.250 6.853 1.00 0.00 H new ATOM 0 HD21 LEU A 1 30.128 13.388 9.700 1.00 0.00 H new ATOM 0 HD22 LEU A 1 31.239 14.313 8.661 1.00 0.00 H new ATOM 0 HD23 LEU A 1 30.804 14.931 10.273 1.00 0.00 H new ATOM 22 N GLU A 2 28.036 18.650 11.093 1.00 0.00 N ATOM 23 CA GLU A 2 26.765 18.857 11.816 1.00 0.00 C ATOM 24 C GLU A 2 26.588 20.308 12.284 1.00 0.00 C ATOM 25 O GLU A 2 27.566 20.977 12.627 1.00 0.00 O ATOM 26 CB GLU A 2 26.715 17.926 13.045 1.00 0.00 C ATOM 27 CG GLU A 2 26.435 16.455 12.689 1.00 0.00 C ATOM 28 CD GLU A 2 26.570 15.543 13.920 1.00 0.00 C ATOM 29 OE1 GLU A 2 27.706 15.143 14.245 1.00 0.00 O ATOM 30 OE2 GLU A 2 25.517 15.215 14.553 1.00 0.00 O ATOM 0 H GLU A 2 28.814 19.176 11.492 1.00 0.00 H new ATOM 0 HA GLU A 2 25.956 18.628 11.122 1.00 0.00 H new ATOM 0 HB2 GLU A 2 27.664 17.989 13.577 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.943 18.280 13.728 1.00 0.00 H new ATOM 0 HG2 GLU A 2 25.430 16.364 12.276 1.00 0.00 H new ATOM 0 HG3 GLU A 2 27.129 16.128 11.915 1.00 0.00 H new ATOM 37 N ALA A 3 25.344 20.796 12.302 1.00 0.00 N ATOM 38 CA ALA A 3 24.979 22.175 12.631 1.00 0.00 C ATOM 39 C ALA A 3 24.335 22.247 14.025 1.00 0.00 C ATOM 40 O ALA A 3 23.111 22.152 14.185 1.00 0.00 O ATOM 41 CB ALA A 3 24.099 22.754 11.515 1.00 0.00 C ATOM 0 H ALA A 3 24.533 20.218 12.079 1.00 0.00 H new ATOM 0 HA ALA A 3 25.872 22.797 12.685 1.00 0.00 H new ATOM 0 HB1 ALA A 3 23.828 23.781 11.761 1.00 0.00 H new ATOM 0 HB2 ALA A 3 24.649 22.739 10.574 1.00 0.00 H new ATOM 0 HB3 ALA A 3 23.195 22.154 11.416 1.00 0.00 H new ATOM 47 N ILE A 4 25.199 22.368 15.038 1.00 0.00 N ATOM 48 CA ILE A 4 24.874 22.306 16.470 1.00 0.00 C ATOM 49 C ILE A 4 25.647 23.369 17.293 1.00 0.00 C ATOM 50 O ILE A 4 26.683 23.882 16.845 1.00 0.00 O ATOM 51 CB ILE A 4 25.098 20.868 17.025 1.00 0.00 C ATOM 52 CG1 ILE A 4 26.323 20.092 16.492 1.00 0.00 C ATOM 53 CG2 ILE A 4 23.851 20.011 16.760 1.00 0.00 C ATOM 54 CD1 ILE A 4 27.669 20.785 16.703 1.00 0.00 C ATOM 0 H ILE A 4 26.194 22.520 14.875 1.00 0.00 H new ATOM 0 HA ILE A 4 23.816 22.546 16.577 1.00 0.00 H new ATOM 0 HB ILE A 4 25.295 21.034 18.084 1.00 0.00 H new ATOM 0 HG12 ILE A 4 26.354 19.116 16.976 1.00 0.00 H new ATOM 0 HG13 ILE A 4 26.186 19.915 15.425 1.00 0.00 H new ATOM 0 HG21 ILE A 4 24.011 19.006 17.149 1.00 0.00 H new ATOM 0 HG22 ILE A 4 22.990 20.459 17.255 1.00 0.00 H new ATOM 0 HG23 ILE A 4 23.666 19.959 15.687 1.00 0.00 H new ATOM 0 HD11 ILE A 4 28.466 20.163 16.296 1.00 0.00 H new ATOM 0 HD12 ILE A 4 27.665 21.749 16.195 1.00 0.00 H new ATOM 0 HD13 ILE A 4 27.836 20.938 17.769 1.00 0.00 H new ATOM 66 N PRO A 5 25.160 23.727 18.499 1.00 0.00 N ATOM 67 CA PRO A 5 25.808 24.684 19.402 1.00 0.00 C ATOM 68 C PRO A 5 27.131 24.171 20.008 1.00 0.00 C ATOM 69 O PRO A 5 27.599 23.064 19.715 1.00 0.00 O ATOM 70 CB PRO A 5 24.749 24.987 20.476 1.00 0.00 C ATOM 71 CG PRO A 5 23.901 23.723 20.518 1.00 0.00 C ATOM 72 CD PRO A 5 23.876 23.310 19.054 1.00 0.00 C ATOM 0 HA PRO A 5 26.118 25.579 18.862 1.00 0.00 H new ATOM 0 HB2 PRO A 5 25.208 25.193 21.443 1.00 0.00 H new ATOM 0 HB3 PRO A 5 24.152 25.861 20.214 1.00 0.00 H new ATOM 0 HG2 PRO A 5 24.345 22.955 21.151 1.00 0.00 H new ATOM 0 HG3 PRO A 5 22.900 23.916 20.905 1.00 0.00 H new ATOM 0 HD2 PRO A 5 23.738 22.233 18.954 1.00 0.00 H new ATOM 0 HD3 PRO A 5 23.049 23.787 18.528 1.00 0.00 H new ATOM 80 N CYS A 6 27.741 24.987 20.874 1.00 0.00 N ATOM 81 CA CYS A 6 28.858 24.587 21.736 1.00 0.00 C ATOM 82 C CYS A 6 28.559 23.287 22.513 1.00 0.00 C ATOM 83 O CYS A 6 27.415 23.031 22.898 1.00 0.00 O ATOM 84 CB CYS A 6 29.171 25.720 22.727 1.00 0.00 C ATOM 85 SG CYS A 6 29.739 27.220 21.872 1.00 0.00 S ATOM 0 H CYS A 6 27.467 25.962 20.998 1.00 0.00 H new ATOM 0 HA CYS A 6 29.718 24.395 21.095 1.00 0.00 H new ATOM 0 HB2 CYS A 6 28.280 25.949 23.312 1.00 0.00 H new ATOM 0 HB3 CYS A 6 29.936 25.389 23.429 1.00 0.00 H new ATOM 0 HG CYS A 6 29.989 28.149 22.746 1.00 0.00 H new ATOM 91 N SER A 7 29.596 22.492 22.792 1.00 0.00 N ATOM 92 CA SER A 7 29.516 21.263 23.599 1.00 0.00 C ATOM 93 C SER A 7 28.977 21.508 25.025 1.00 0.00 C ATOM 94 O SER A 7 28.917 22.653 25.496 1.00 0.00 O ATOM 95 CB SER A 7 30.904 20.604 23.675 1.00 0.00 C ATOM 96 OG SER A 7 31.492 20.481 22.386 1.00 0.00 O ATOM 0 H SER A 7 30.539 22.687 22.456 1.00 0.00 H new ATOM 0 HA SER A 7 28.806 20.602 23.102 1.00 0.00 H new ATOM 0 HB2 SER A 7 31.555 21.196 24.318 1.00 0.00 H new ATOM 0 HB3 SER A 7 30.816 19.618 24.132 1.00 0.00 H new ATOM 0 HG SER A 7 32.373 20.061 22.467 1.00 0.00 H new ATOM 102 N ILE A 8 28.636 20.426 25.738 1.00 0.00 N ATOM 103 CA ILE A 8 28.097 20.445 27.110 1.00 0.00 C ATOM 104 C ILE A 8 29.106 19.765 28.066 1.00 0.00 C ATOM 105 O ILE A 8 28.964 18.575 28.369 1.00 0.00 O ATOM 106 CB ILE A 8 26.679 19.819 27.181 1.00 0.00 C ATOM 107 CG1 ILE A 8 25.734 20.376 26.089 1.00 0.00 C ATOM 108 CG2 ILE A 8 26.076 20.079 28.578 1.00 0.00 C ATOM 109 CD1 ILE A 8 24.307 19.801 26.101 1.00 0.00 C ATOM 0 H ILE A 8 28.730 19.481 25.366 1.00 0.00 H new ATOM 0 HA ILE A 8 27.972 21.479 27.433 1.00 0.00 H new ATOM 0 HB ILE A 8 26.779 18.748 27.004 1.00 0.00 H new ATOM 0 HG12 ILE A 8 25.673 21.458 26.202 1.00 0.00 H new ATOM 0 HG13 ILE A 8 26.179 20.182 25.113 1.00 0.00 H new ATOM 0 HG21 ILE A 8 25.080 19.641 28.632 1.00 0.00 H new ATOM 0 HG22 ILE A 8 26.713 19.627 29.339 1.00 0.00 H new ATOM 0 HG23 ILE A 8 26.010 21.153 28.751 1.00 0.00 H new ATOM 0 HD11 ILE A 8 23.725 20.255 25.299 1.00 0.00 H new ATOM 0 HD12 ILE A 8 24.348 18.722 25.954 1.00 0.00 H new ATOM 0 HD13 ILE A 8 23.835 20.019 27.059 1.00 0.00 H new ATOM 121 N PRO A 9 30.161 20.479 28.510 1.00 0.00 N ATOM 122 CA PRO A 9 31.131 19.983 29.487 1.00 0.00 C ATOM 123 C PRO A 9 30.505 19.858 30.891 1.00 0.00 C ATOM 124 O PRO A 9 29.453 20.454 31.146 1.00 0.00 O ATOM 125 CB PRO A 9 32.265 21.019 29.475 1.00 0.00 C ATOM 126 CG PRO A 9 31.533 22.317 29.164 1.00 0.00 C ATOM 127 CD PRO A 9 30.471 21.860 28.172 1.00 0.00 C ATOM 0 HA PRO A 9 31.485 18.983 29.235 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.781 21.065 30.434 1.00 0.00 H new ATOM 0 HB3 PRO A 9 33.016 20.787 28.720 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.092 22.759 30.057 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.198 23.066 28.733 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.581 22.486 28.240 1.00 0.00 H new ATOM 0 HD3 PRO A 9 30.837 21.937 27.148 1.00 0.00 H new ATOM 135 N PRO A 10 31.156 19.153 31.834 1.00 0.00 N ATOM 136 CA PRO A 10 30.685 19.031 33.214 1.00 0.00 C ATOM 137 C PRO A 10 30.731 20.370 33.967 1.00 0.00 C ATOM 138 O PRO A 10 31.413 21.308 33.544 1.00 0.00 O ATOM 139 CB PRO A 10 31.608 17.992 33.856 1.00 0.00 C ATOM 140 CG PRO A 10 32.912 18.133 33.074 1.00 0.00 C ATOM 141 CD PRO A 10 32.422 18.449 31.666 1.00 0.00 C ATOM 0 HA PRO A 10 29.638 18.729 33.251 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.755 18.189 34.918 1.00 0.00 H new ATOM 0 HB3 PRO A 10 31.198 16.986 33.772 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.540 18.930 33.473 1.00 0.00 H new ATOM 0 HG3 PRO A 10 33.503 17.217 33.102 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.144 19.065 31.130 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.288 17.537 31.085 1.00 0.00 H new ATOM 149 N GLU A 11 30.046 20.431 35.113 1.00 0.00 N ATOM 150 CA GLU A 11 30.020 21.562 36.060 1.00 0.00 C ATOM 151 C GLU A 11 29.125 22.722 35.563 1.00 0.00 C ATOM 152 O GLU A 11 29.614 23.751 35.086 1.00 0.00 O ATOM 153 CB GLU A 11 31.436 22.014 36.484 1.00 0.00 C ATOM 154 CG GLU A 11 32.355 20.862 36.922 1.00 0.00 C ATOM 155 CD GLU A 11 33.767 21.360 37.227 1.00 0.00 C ATOM 156 OE1 GLU A 11 34.550 21.615 36.276 1.00 0.00 O ATOM 157 OE2 GLU A 11 34.125 21.485 38.421 1.00 0.00 O ATOM 0 H GLU A 11 29.463 19.655 35.426 1.00 0.00 H new ATOM 0 HA GLU A 11 29.549 21.197 36.973 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.903 22.541 35.652 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.348 22.727 37.304 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.939 20.379 37.806 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.395 20.108 36.136 1.00 0.00 H new ATOM 164 N PHE A 12 27.798 22.548 35.607 1.00 0.00 N ATOM 165 CA PHE A 12 26.823 23.497 35.045 1.00 0.00 C ATOM 166 C PHE A 12 25.472 23.502 35.796 1.00 0.00 C ATOM 167 O PHE A 12 24.687 22.554 35.727 1.00 0.00 O ATOM 168 CB PHE A 12 26.662 23.228 33.530 1.00 0.00 C ATOM 169 CG PHE A 12 26.130 21.862 33.125 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.997 20.758 33.052 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.771 21.697 32.781 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.521 19.501 32.656 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.289 20.431 32.389 1.00 0.00 C ATOM 174 CZ PHE A 12 25.168 19.334 32.330 1.00 0.00 C ATOM 0 H PHE A 12 27.363 21.733 36.040 1.00 0.00 H new ATOM 0 HA PHE A 12 27.214 24.505 35.183 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.995 23.987 33.120 1.00 0.00 H new ATOM 0 HB3 PHE A 12 27.633 23.368 33.056 1.00 0.00 H new ATOM 0 HD1 PHE A 12 28.040 20.880 33.304 1.00 0.00 H new ATOM 0 HD2 PHE A 12 24.099 22.542 32.818 1.00 0.00 H new ATOM 0 HE1 PHE A 12 27.197 18.660 32.602 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.247 20.304 32.135 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.800 18.363 32.033 1.00 0.00 H new ATOM 184 N LEU A 13 25.174 24.605 36.493 1.00 0.00 N ATOM 185 CA LEU A 13 23.917 24.828 37.227 1.00 0.00 C ATOM 186 C LEU A 13 22.776 25.283 36.290 1.00 0.00 C ATOM 187 O LEU A 13 22.267 26.397 36.415 1.00 0.00 O ATOM 188 CB LEU A 13 24.112 25.838 38.379 1.00 0.00 C ATOM 189 CG LEU A 13 25.133 25.475 39.472 1.00 0.00 C ATOM 190 CD1 LEU A 13 26.564 25.890 39.109 1.00 0.00 C ATOM 191 CD2 LEU A 13 24.769 26.206 40.765 1.00 0.00 C ATOM 0 H LEU A 13 25.819 25.392 36.566 1.00 0.00 H new ATOM 0 HA LEU A 13 23.627 23.870 37.659 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.409 26.792 37.944 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.146 25.993 38.859 1.00 0.00 H new ATOM 0 HG LEU A 13 25.098 24.391 39.584 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.240 25.609 39.916 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.867 25.387 38.190 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.604 26.969 38.962 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.490 25.952 41.542 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.787 27.282 40.592 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.771 25.906 41.084 1.00 0.00 H new ATOM 203 N PHE A 14 22.396 24.455 35.313 1.00 0.00 N ATOM 204 CA PHE A 14 21.360 24.784 34.322 1.00 0.00 C ATOM 205 C PHE A 14 20.368 23.624 34.142 1.00 0.00 C ATOM 206 O PHE A 14 20.766 22.526 33.750 1.00 0.00 O ATOM 207 CB PHE A 14 22.000 25.146 32.969 1.00 0.00 C ATOM 208 CG PHE A 14 22.831 26.417 32.942 1.00 0.00 C ATOM 209 CD1 PHE A 14 24.169 26.393 33.382 1.00 0.00 C ATOM 210 CD2 PHE A 14 22.288 27.616 32.444 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.962 27.553 33.315 1.00 0.00 C ATOM 212 CE2 PHE A 14 23.078 28.776 32.378 1.00 0.00 C ATOM 213 CZ PHE A 14 24.414 28.744 32.810 1.00 0.00 C ATOM 0 H PHE A 14 22.801 23.528 35.184 1.00 0.00 H new ATOM 0 HA PHE A 14 20.809 25.647 34.696 1.00 0.00 H new ATOM 0 HB2 PHE A 14 22.633 24.316 32.656 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.206 25.239 32.228 1.00 0.00 H new ATOM 0 HD1 PHE A 14 24.589 25.478 33.773 1.00 0.00 H new ATOM 0 HD2 PHE A 14 21.261 27.645 32.112 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.988 27.528 33.651 1.00 0.00 H new ATOM 0 HE2 PHE A 14 22.657 29.694 31.994 1.00 0.00 H new ATOM 0 HZ PHE A 14 25.021 29.636 32.754 1.00 0.00 H new ATOM 223 N GLY A 15 19.077 23.900 34.356 1.00 0.00 N ATOM 224 CA GLY A 15 17.958 22.944 34.322 1.00 0.00 C ATOM 225 C GLY A 15 16.928 23.245 33.225 1.00 0.00 C ATOM 226 O GLY A 15 15.747 22.918 33.360 1.00 0.00 O ATOM 0 H GLY A 15 18.765 24.847 34.569 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.353 21.939 34.172 1.00 0.00 H new ATOM 0 HA3 GLY A 15 17.457 22.948 35.290 1.00 0.00 H new ATOM 230 N LYS A 16 17.375 23.889 32.142 1.00 0.00 N ATOM 231 CA LYS A 16 16.596 24.139 30.919 1.00 0.00 C ATOM 232 C LYS A 16 16.163 22.819 30.246 1.00 0.00 C ATOM 233 O LYS A 16 16.742 21.763 30.539 1.00 0.00 O ATOM 234 CB LYS A 16 17.427 25.020 29.957 1.00 0.00 C ATOM 235 CG LYS A 16 17.272 26.531 30.218 1.00 0.00 C ATOM 236 CD LYS A 16 18.103 27.030 31.407 1.00 0.00 C ATOM 237 CE LYS A 16 17.875 28.516 31.711 1.00 0.00 C ATOM 238 NZ LYS A 16 18.325 29.416 30.625 1.00 0.00 N ATOM 0 H LYS A 16 18.322 24.265 32.088 1.00 0.00 H new ATOM 0 HA LYS A 16 15.681 24.669 31.183 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.479 24.750 30.047 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.129 24.804 28.931 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.566 27.079 29.323 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.221 26.755 30.399 1.00 0.00 H new ATOM 0 HD2 LYS A 16 17.855 26.441 32.290 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.160 26.864 31.200 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.813 28.683 31.894 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.401 28.776 32.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.142 30.404 30.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.344 29.284 30.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.805 29.194 29.752 1.00 0.00 H new ATOM 252 N PRO A 17 15.203 22.859 29.299 1.00 0.00 N ATOM 253 CA PRO A 17 14.795 21.710 28.479 1.00 0.00 C ATOM 254 C PRO A 17 15.862 21.340 27.421 1.00 0.00 C ATOM 255 O PRO A 17 15.653 21.512 26.214 1.00 0.00 O ATOM 256 CB PRO A 17 13.441 22.118 27.873 1.00 0.00 C ATOM 257 CG PRO A 17 13.574 23.630 27.728 1.00 0.00 C ATOM 258 CD PRO A 17 14.353 24.005 28.984 1.00 0.00 C ATOM 0 HA PRO A 17 14.697 20.797 29.066 1.00 0.00 H new ATOM 0 HB2 PRO A 17 13.266 21.634 26.912 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.609 21.846 28.523 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.109 23.907 26.819 1.00 0.00 H new ATOM 0 HG3 PRO A 17 12.602 24.123 27.689 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.953 24.899 28.816 1.00 0.00 H new ATOM 0 HD3 PRO A 17 13.676 24.225 29.810 1.00 0.00 H new ATOM 266 N PHE A 18 17.047 20.896 27.862 1.00 0.00 N ATOM 267 CA PHE A 18 18.126 20.386 27.005 1.00 0.00 C ATOM 268 C PHE A 18 19.081 19.466 27.787 1.00 0.00 C ATOM 269 O PHE A 18 19.485 19.793 28.904 1.00 0.00 O ATOM 270 CB PHE A 18 18.888 21.572 26.383 1.00 0.00 C ATOM 271 CG PHE A 18 19.369 21.326 24.966 1.00 0.00 C ATOM 272 CD1 PHE A 18 18.418 21.168 23.936 1.00 0.00 C ATOM 273 CD2 PHE A 18 20.738 21.299 24.653 1.00 0.00 C ATOM 274 CE1 PHE A 18 18.840 20.996 22.602 1.00 0.00 C ATOM 275 CE2 PHE A 18 21.159 21.141 23.326 1.00 0.00 C ATOM 276 CZ PHE A 18 20.214 20.993 22.298 1.00 0.00 C ATOM 0 H PHE A 18 17.288 20.881 28.853 1.00 0.00 H new ATOM 0 HA PHE A 18 17.686 19.785 26.209 1.00 0.00 H new ATOM 0 HB2 PHE A 18 18.240 22.449 26.388 1.00 0.00 H new ATOM 0 HB3 PHE A 18 19.747 21.807 27.011 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.364 21.179 24.170 1.00 0.00 H new ATOM 0 HD2 PHE A 18 21.471 21.401 25.440 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.111 20.867 21.816 1.00 0.00 H new ATOM 0 HE2 PHE A 18 22.214 21.133 23.093 1.00 0.00 H new ATOM 0 HZ PHE A 18 20.541 20.877 21.275 1.00 0.00 H new ATOM 286 N VAL A 19 19.454 18.331 27.191 1.00 0.00 N ATOM 287 CA VAL A 19 20.362 17.303 27.740 1.00 0.00 C ATOM 288 C VAL A 19 21.183 16.626 26.635 1.00 0.00 C ATOM 289 O VAL A 19 20.968 16.897 25.447 1.00 0.00 O ATOM 290 CB VAL A 19 19.591 16.224 28.540 1.00 0.00 C ATOM 291 CG1 VAL A 19 18.865 16.789 29.770 1.00 0.00 C ATOM 292 CG2 VAL A 19 18.568 15.454 27.690 1.00 0.00 C ATOM 0 H VAL A 19 19.116 18.084 26.261 1.00 0.00 H new ATOM 0 HA VAL A 19 21.041 17.823 28.416 1.00 0.00 H new ATOM 0 HB VAL A 19 20.372 15.537 28.868 1.00 0.00 H new ATOM 0 HG11 VAL A 19 18.344 15.983 30.287 1.00 0.00 H new ATOM 0 HG12 VAL A 19 19.591 17.243 30.444 1.00 0.00 H new ATOM 0 HG13 VAL A 19 18.144 17.542 29.453 1.00 0.00 H new ATOM 0 HG21 VAL A 19 18.063 14.714 28.311 1.00 0.00 H new ATOM 0 HG22 VAL A 19 17.833 16.150 27.285 1.00 0.00 H new ATOM 0 HG23 VAL A 19 19.081 14.951 26.870 1.00 0.00 H new ATOM 302 N PHE A 20 22.101 15.732 27.015 1.00 0.00 N ATOM 303 CA PHE A 20 22.918 14.896 26.117 1.00 0.00 C ATOM 304 C PHE A 20 22.504 13.418 26.118 1.00 0.00 C ATOM 305 O PHE A 20 22.688 12.742 25.080 1.00 0.00 O ATOM 306 CB PHE A 20 24.420 15.090 26.416 1.00 0.00 C ATOM 307 CG PHE A 20 24.833 15.176 27.881 1.00 0.00 C ATOM 308 CD1 PHE A 20 24.827 14.039 28.712 1.00 0.00 C ATOM 309 CD2 PHE A 20 25.262 16.409 28.410 1.00 0.00 C ATOM 310 CE1 PHE A 20 25.236 14.142 30.056 1.00 0.00 C ATOM 311 CE2 PHE A 20 25.682 16.512 29.748 1.00 0.00 C ATOM 312 CZ PHE A 20 25.662 15.377 30.576 1.00 0.00 C ATOM 313 OXT PHE A 20 21.944 12.906 27.112 1.00 0.00 O ATOM 0 H PHE A 20 22.307 15.560 27.999 1.00 0.00 H new ATOM 0 HA PHE A 20 22.729 15.238 25.099 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.965 14.264 25.959 1.00 0.00 H new ATOM 0 HB3 PHE A 20 24.749 16.002 25.918 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.508 13.085 28.318 1.00 0.00 H new ATOM 0 HD2 PHE A 20 25.268 17.286 27.780 1.00 0.00 H new ATOM 0 HE1 PHE A 20 25.222 13.268 30.690 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.019 17.461 30.138 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.973 15.453 31.608 1.00 0.00 H new TER 323 PHE A 20