USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 208 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 Set 1.1: A 15 LYS NZ :NH3+ 163:sc= 1.19 (180deg=0) USER MOD Set 1.2: A 18 SER OG : rot 170:sc= 1.01 USER MOD Set 2.1: A 7 SER OG : rot 180:sc= 0.501 USER MOD Set 2.2: A 11 LYS NZ :NH3+ -179:sc= 0.656 (180deg=0.121) USER MOD Single : A 1 PHE N :NH3+ -165:sc= -0.09 (180deg=-0.432) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -126:sc= 2.19 (180deg=0.239) USER MOD Single : A 23 LYS NZ :NH3+ 151:sc= 1.6 (180deg=0.596) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.954 0.866 -2.436 1.00 0.00 N ATOM 2 CA PHE A 1 2.656 -0.443 -1.904 1.00 0.00 C ATOM 3 C PHE A 1 3.943 -1.186 -1.631 1.00 0.00 C ATOM 4 O PHE A 1 4.002 -2.068 -0.777 1.00 0.00 O ATOM 5 CB PHE A 1 1.782 -1.271 -2.881 1.00 0.00 C ATOM 6 CG PHE A 1 0.471 -0.576 -3.118 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.505 -0.541 -2.108 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.202 0.051 -4.347 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.728 0.110 -2.320 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.019 0.703 -4.562 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.984 0.733 -3.548 1.00 0.00 C ATOM 0 H1 PHE A 1 2.104 1.463 -2.385 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.717 1.302 -1.879 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.256 0.777 -3.427 1.00 0.00 H new ATOM 0 HA PHE A 1 2.096 -0.308 -0.978 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.307 -1.405 -3.827 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.606 -2.265 -2.470 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.311 -1.020 -1.160 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.943 0.030 -5.132 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.472 0.131 -1.537 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.216 1.182 -5.510 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.925 1.236 -3.713 1.00 0.00 H new ATOM 21 N LEU A 2 5.010 -0.829 -2.376 1.00 0.00 N ATOM 22 CA LEU A 2 6.358 -1.375 -2.264 1.00 0.00 C ATOM 23 C LEU A 2 6.456 -2.907 -2.304 1.00 0.00 C ATOM 24 O LEU A 2 6.985 -3.502 -1.362 1.00 0.00 O ATOM 25 CB LEU A 2 7.090 -0.817 -1.015 1.00 0.00 C ATOM 26 CG LEU A 2 7.185 0.723 -0.949 1.00 0.00 C ATOM 27 CD1 LEU A 2 7.740 1.165 0.414 1.00 0.00 C ATOM 28 CD2 LEU A 2 8.048 1.307 -2.079 1.00 0.00 C ATOM 0 H LEU A 2 4.940 -0.118 -3.104 1.00 0.00 H new ATOM 0 HA LEU A 2 6.859 -1.035 -3.170 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.576 -1.173 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.098 -1.230 -0.989 1.00 0.00 H new ATOM 0 HG LEU A 2 6.174 1.110 -1.077 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.802 2.253 0.446 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.079 0.815 1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.734 0.741 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.082 2.393 -1.987 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.059 0.905 -2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.616 1.038 -3.043 1.00 0.00 H new ATOM 40 N PRO A 3 5.969 -3.605 -3.335 1.00 0.00 N ATOM 41 CA PRO A 3 5.532 -4.997 -3.228 1.00 0.00 C ATOM 42 C PRO A 3 6.629 -5.984 -2.877 1.00 0.00 C ATOM 43 O PRO A 3 6.355 -6.943 -2.160 1.00 0.00 O ATOM 44 CB PRO A 3 4.885 -5.298 -4.593 1.00 0.00 C ATOM 45 CG PRO A 3 5.478 -4.253 -5.546 1.00 0.00 C ATOM 46 CD PRO A 3 5.643 -3.033 -4.643 1.00 0.00 C ATOM 0 HA PRO A 3 4.842 -5.118 -2.393 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.114 -6.311 -4.925 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.799 -5.217 -4.543 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.430 -4.580 -5.964 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.815 -4.048 -6.386 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.436 -2.376 -5.000 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.730 -2.439 -4.603 1.00 0.00 H new ATOM 54 N ILE A 4 7.878 -5.794 -3.347 1.00 0.00 N ATOM 55 CA ILE A 4 9.001 -6.637 -2.958 1.00 0.00 C ATOM 56 C ILE A 4 9.341 -6.522 -1.472 1.00 0.00 C ATOM 57 O ILE A 4 9.487 -7.521 -0.767 1.00 0.00 O ATOM 58 CB ILE A 4 10.220 -6.410 -3.860 1.00 0.00 C ATOM 59 CG1 ILE A 4 11.408 -7.351 -3.534 1.00 0.00 C ATOM 60 CG2 ILE A 4 10.680 -4.934 -3.858 1.00 0.00 C ATOM 61 CD1 ILE A 4 11.084 -8.844 -3.668 1.00 0.00 C ATOM 0 H ILE A 4 8.125 -5.053 -4.003 1.00 0.00 H new ATOM 0 HA ILE A 4 8.684 -7.669 -3.108 1.00 0.00 H new ATOM 0 HB ILE A 4 9.882 -6.661 -4.865 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.240 -7.110 -4.196 1.00 0.00 H new ATOM 0 HG13 ILE A 4 11.744 -7.154 -2.516 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.546 -4.822 -4.511 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.870 -4.300 -4.218 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.949 -4.638 -2.844 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.969 -9.432 -3.422 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.275 -9.103 -2.985 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.778 -9.059 -4.692 1.00 0.00 H new ATOM 73 N LEU A 5 9.388 -5.288 -0.930 1.00 0.00 N ATOM 74 CA LEU A 5 9.619 -5.011 0.474 1.00 0.00 C ATOM 75 C LEU A 5 8.471 -5.491 1.343 1.00 0.00 C ATOM 76 O LEU A 5 8.677 -6.097 2.392 1.00 0.00 O ATOM 77 CB LEU A 5 9.858 -3.499 0.709 1.00 0.00 C ATOM 78 CG LEU A 5 11.036 -2.902 -0.095 1.00 0.00 C ATOM 79 CD1 LEU A 5 11.153 -1.394 0.170 1.00 0.00 C ATOM 80 CD2 LEU A 5 12.373 -3.593 0.218 1.00 0.00 C ATOM 0 H LEU A 5 9.261 -4.442 -1.486 1.00 0.00 H new ATOM 0 HA LEU A 5 10.514 -5.562 0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.948 -2.956 0.453 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.039 -3.334 1.771 1.00 0.00 H new ATOM 0 HG LEU A 5 10.819 -3.074 -1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.987 -0.988 -0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 5 10.230 -0.899 -0.132 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.326 -1.224 1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 5 13.166 -3.135 -0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.600 -3.482 1.278 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.302 -4.652 -0.029 1.00 0.00 H new ATOM 92 N ALA A 6 7.219 -5.281 0.888 1.00 0.00 N ATOM 93 CA ALA A 6 6.022 -5.797 1.520 1.00 0.00 C ATOM 94 C ALA A 6 5.986 -7.322 1.571 1.00 0.00 C ATOM 95 O ALA A 6 5.665 -7.916 2.598 1.00 0.00 O ATOM 96 CB ALA A 6 4.784 -5.264 0.776 1.00 0.00 C ATOM 0 H ALA A 6 7.025 -4.733 0.050 1.00 0.00 H new ATOM 0 HA ALA A 6 6.024 -5.451 2.554 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.881 -5.650 1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.777 -4.175 0.816 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.816 -5.589 -0.264 1.00 0.00 H new ATOM 102 N SER A 7 6.382 -8.002 0.472 1.00 0.00 N ATOM 103 CA SER A 7 6.532 -9.452 0.408 1.00 0.00 C ATOM 104 C SER A 7 7.558 -9.979 1.394 1.00 0.00 C ATOM 105 O SER A 7 7.334 -10.997 2.047 1.00 0.00 O ATOM 106 CB SER A 7 6.911 -9.936 -1.025 1.00 0.00 C ATOM 107 OG SER A 7 6.968 -11.367 -1.158 1.00 0.00 O ATOM 0 H SER A 7 6.608 -7.538 -0.408 1.00 0.00 H new ATOM 0 HA SER A 7 5.555 -9.854 0.678 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.184 -9.543 -1.735 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.880 -9.516 -1.296 1.00 0.00 H new ATOM 0 HG SER A 7 7.209 -11.601 -2.079 1.00 0.00 H new ATOM 113 N LEU A 8 8.718 -9.315 1.553 1.00 0.00 N ATOM 114 CA LEU A 8 9.667 -9.650 2.604 1.00 0.00 C ATOM 115 C LEU A 8 9.122 -9.391 4.008 1.00 0.00 C ATOM 116 O LEU A 8 9.141 -10.273 4.863 1.00 0.00 O ATOM 117 CB LEU A 8 10.978 -8.850 2.410 1.00 0.00 C ATOM 118 CG LEU A 8 11.757 -9.206 1.124 1.00 0.00 C ATOM 119 CD1 LEU A 8 12.857 -8.167 0.862 1.00 0.00 C ATOM 120 CD2 LEU A 8 12.368 -10.614 1.183 1.00 0.00 C ATOM 0 H LEU A 8 9.012 -8.541 0.958 1.00 0.00 H new ATOM 0 HA LEU A 8 9.856 -10.720 2.521 1.00 0.00 H new ATOM 0 HB2 LEU A 8 10.741 -7.786 2.394 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.624 -9.020 3.271 1.00 0.00 H new ATOM 0 HG LEU A 8 11.041 -9.195 0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 8 13.398 -8.431 -0.047 1.00 0.00 H new ATOM 0 HD12 LEU A 8 12.406 -7.182 0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 8 13.549 -8.150 1.704 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.905 -10.817 0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.059 -10.676 2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.574 -11.350 1.311 1.00 0.00 H new ATOM 132 N ALA A 9 8.548 -8.199 4.262 1.00 0.00 N ATOM 133 CA ALA A 9 8.031 -7.802 5.558 1.00 0.00 C ATOM 134 C ALA A 9 6.885 -8.667 6.071 1.00 0.00 C ATOM 135 O ALA A 9 6.859 -9.065 7.234 1.00 0.00 O ATOM 136 CB ALA A 9 7.575 -6.332 5.489 1.00 0.00 C ATOM 0 H ALA A 9 8.435 -7.480 3.547 1.00 0.00 H new ATOM 0 HA ALA A 9 8.847 -7.936 6.268 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.185 -6.026 6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.422 -5.700 5.223 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.794 -6.228 4.735 1.00 0.00 H new ATOM 142 N ALA A 10 5.923 -9.016 5.193 1.00 0.00 N ATOM 143 CA ALA A 10 4.835 -9.923 5.492 1.00 0.00 C ATOM 144 C ALA A 10 5.304 -11.334 5.832 1.00 0.00 C ATOM 145 O ALA A 10 4.821 -11.973 6.763 1.00 0.00 O ATOM 146 CB ALA A 10 3.870 -9.975 4.292 1.00 0.00 C ATOM 0 H ALA A 10 5.895 -8.658 4.238 1.00 0.00 H new ATOM 0 HA ALA A 10 4.332 -9.537 6.378 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.050 -10.657 4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.472 -8.978 4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.405 -10.326 3.410 1.00 0.00 H new ATOM 152 N LYS A 11 6.300 -11.833 5.082 1.00 0.00 N ATOM 153 CA LYS A 11 6.812 -13.183 5.192 1.00 0.00 C ATOM 154 C LYS A 11 7.701 -13.405 6.410 1.00 0.00 C ATOM 155 O LYS A 11 7.843 -14.524 6.893 1.00 0.00 O ATOM 156 CB LYS A 11 7.586 -13.457 3.882 1.00 0.00 C ATOM 157 CG LYS A 11 7.955 -14.915 3.584 1.00 0.00 C ATOM 158 CD LYS A 11 8.708 -15.113 2.246 1.00 0.00 C ATOM 159 CE LYS A 11 7.968 -14.663 0.968 1.00 0.00 C ATOM 160 NZ LYS A 11 8.173 -13.223 0.689 1.00 0.00 N ATOM 0 H LYS A 11 6.775 -11.283 4.367 1.00 0.00 H new ATOM 0 HA LYS A 11 5.982 -13.875 5.333 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.989 -13.082 3.051 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.506 -12.872 3.903 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.573 -15.296 4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.044 -15.514 3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.652 -14.572 2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.952 -16.170 2.145 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.319 -15.251 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.902 -14.864 1.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.646 -12.957 -0.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.831 -12.661 1.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.186 -13.038 0.544 1.00 0.00 H new ATOM 174 N PHE A 12 8.291 -12.329 6.968 1.00 0.00 N ATOM 175 CA PHE A 12 9.152 -12.416 8.136 1.00 0.00 C ATOM 176 C PHE A 12 8.429 -12.047 9.428 1.00 0.00 C ATOM 177 O PHE A 12 9.031 -11.996 10.498 1.00 0.00 O ATOM 178 CB PHE A 12 10.400 -11.503 7.970 1.00 0.00 C ATOM 179 CG PHE A 12 11.268 -11.873 6.786 1.00 0.00 C ATOM 180 CD1 PHE A 12 11.961 -10.850 6.114 1.00 0.00 C ATOM 181 CD2 PHE A 12 11.451 -13.202 6.350 1.00 0.00 C ATOM 182 CE1 PHE A 12 12.794 -11.135 5.025 1.00 0.00 C ATOM 183 CE2 PHE A 12 12.280 -13.491 5.258 1.00 0.00 C ATOM 184 CZ PHE A 12 12.951 -12.458 4.595 1.00 0.00 C ATOM 0 H PHE A 12 8.176 -11.380 6.612 1.00 0.00 H new ATOM 0 HA PHE A 12 9.461 -13.459 8.210 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.072 -10.469 7.860 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.000 -11.552 8.879 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.849 -9.828 6.443 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.946 -14.006 6.864 1.00 0.00 H new ATOM 0 HE1 PHE A 12 13.314 -10.336 4.518 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.401 -14.512 4.928 1.00 0.00 H new ATOM 0 HZ PHE A 12 13.589 -12.681 3.753 1.00 0.00 H new ATOM 194 N GLY A 13 7.100 -11.816 9.375 1.00 0.00 N ATOM 195 CA GLY A 13 6.265 -11.684 10.569 1.00 0.00 C ATOM 196 C GLY A 13 6.018 -10.256 11.008 1.00 0.00 C ATOM 197 O GLY A 13 6.621 -9.800 11.981 1.00 0.00 O ATOM 0 H GLY A 13 6.584 -11.717 8.500 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.305 -12.164 10.380 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.737 -12.226 11.389 1.00 0.00 H new ATOM 201 N PRO A 14 5.105 -9.495 10.408 1.00 0.00 N ATOM 202 CA PRO A 14 5.081 -8.045 10.572 1.00 0.00 C ATOM 203 C PRO A 14 4.420 -7.672 11.878 1.00 0.00 C ATOM 204 O PRO A 14 4.582 -6.548 12.352 1.00 0.00 O ATOM 205 CB PRO A 14 4.263 -7.559 9.363 1.00 0.00 C ATOM 206 CG PRO A 14 3.344 -8.738 9.032 1.00 0.00 C ATOM 207 CD PRO A 14 4.251 -9.936 9.307 1.00 0.00 C ATOM 0 HA PRO A 14 6.074 -7.596 10.607 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.690 -6.663 9.604 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.908 -7.308 8.521 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.453 -8.749 9.659 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.005 -8.712 7.996 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.673 -10.819 9.581 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.839 -10.200 8.428 1.00 0.00 H new ATOM 215 N LYS A 15 3.659 -8.593 12.504 1.00 0.00 N ATOM 216 CA LYS A 15 3.048 -8.349 13.795 1.00 0.00 C ATOM 217 C LYS A 15 4.070 -8.190 14.915 1.00 0.00 C ATOM 218 O LYS A 15 3.865 -7.399 15.833 1.00 0.00 O ATOM 219 CB LYS A 15 1.934 -9.366 14.156 1.00 0.00 C ATOM 220 CG LYS A 15 1.108 -8.998 15.414 1.00 0.00 C ATOM 221 CD LYS A 15 0.332 -7.661 15.325 1.00 0.00 C ATOM 222 CE LYS A 15 0.461 -6.811 16.602 1.00 0.00 C ATOM 223 NZ LYS A 15 -0.098 -5.450 16.419 1.00 0.00 N ATOM 0 H LYS A 15 3.461 -9.516 12.119 1.00 0.00 H new ATOM 0 HA LYS A 15 2.548 -7.386 13.693 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.257 -9.459 13.307 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.389 -10.344 14.310 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.397 -9.800 15.609 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.781 -8.953 16.270 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.700 -7.088 14.474 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.721 -7.869 15.137 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.056 -7.308 17.423 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.511 -6.737 16.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.258 -5.013 17.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.572 -4.870 15.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.000 -5.511 15.905 1.00 0.00 H new ATOM 237 N LEU A 16 5.224 -8.885 14.830 1.00 0.00 N ATOM 238 CA LEU A 16 6.344 -8.731 15.747 1.00 0.00 C ATOM 239 C LEU A 16 6.929 -7.325 15.719 1.00 0.00 C ATOM 240 O LEU A 16 7.187 -6.712 16.752 1.00 0.00 O ATOM 241 CB LEU A 16 7.462 -9.743 15.393 1.00 0.00 C ATOM 242 CG LEU A 16 7.028 -11.224 15.439 1.00 0.00 C ATOM 243 CD1 LEU A 16 8.152 -12.120 14.896 1.00 0.00 C ATOM 244 CD2 LEU A 16 6.629 -11.671 16.853 1.00 0.00 C ATOM 0 H LEU A 16 5.394 -9.580 14.103 1.00 0.00 H new ATOM 0 HA LEU A 16 5.959 -8.918 16.749 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.834 -9.518 14.393 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.294 -9.601 16.082 1.00 0.00 H new ATOM 0 HG LEU A 16 6.145 -11.324 14.808 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.836 -13.163 14.933 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.372 -11.843 13.865 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.047 -11.990 15.505 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.332 -12.720 16.833 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.477 -11.547 17.527 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.795 -11.064 17.205 1.00 0.00 H new ATOM 256 N PHE A 17 7.097 -6.754 14.508 1.00 0.00 N ATOM 257 CA PHE A 17 7.483 -5.367 14.311 1.00 0.00 C ATOM 258 C PHE A 17 6.415 -4.401 14.814 1.00 0.00 C ATOM 259 O PHE A 17 6.701 -3.411 15.480 1.00 0.00 O ATOM 260 CB PHE A 17 7.788 -5.142 12.802 1.00 0.00 C ATOM 261 CG PHE A 17 8.695 -3.962 12.555 1.00 0.00 C ATOM 262 CD1 PHE A 17 8.210 -2.645 12.632 1.00 0.00 C ATOM 263 CD2 PHE A 17 10.038 -4.166 12.186 1.00 0.00 C ATOM 264 CE1 PHE A 17 9.047 -1.556 12.359 1.00 0.00 C ATOM 265 CE2 PHE A 17 10.878 -3.080 11.910 1.00 0.00 C ATOM 266 CZ PHE A 17 10.383 -1.774 12.002 1.00 0.00 C ATOM 0 H PHE A 17 6.963 -7.263 13.635 1.00 0.00 H new ATOM 0 HA PHE A 17 8.378 -5.162 14.898 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.250 -6.040 12.392 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.851 -4.992 12.266 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.180 -2.471 12.905 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.425 -5.172 12.115 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.662 -0.549 12.424 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.906 -3.250 11.627 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.031 -0.935 11.798 1.00 0.00 H new ATOM 276 N SER A 18 5.134 -4.694 14.521 1.00 0.00 N ATOM 277 CA SER A 18 3.982 -3.909 14.949 1.00 0.00 C ATOM 278 C SER A 18 3.793 -3.818 16.458 1.00 0.00 C ATOM 279 O SER A 18 3.498 -2.741 16.965 1.00 0.00 O ATOM 280 CB SER A 18 2.683 -4.481 14.303 1.00 0.00 C ATOM 281 OG SER A 18 1.468 -3.839 14.713 1.00 0.00 O ATOM 0 H SER A 18 4.875 -5.508 13.964 1.00 0.00 H new ATOM 0 HA SER A 18 4.183 -2.893 14.609 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.770 -4.403 13.219 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.614 -5.542 14.542 1.00 0.00 H new ATOM 0 HG SER A 18 0.729 -4.146 14.147 1.00 0.00 H new ATOM 287 N LEU A 19 3.936 -4.921 17.225 1.00 0.00 N ATOM 288 CA LEU A 19 3.646 -4.922 18.656 1.00 0.00 C ATOM 289 C LEU A 19 4.553 -4.041 19.507 1.00 0.00 C ATOM 290 O LEU A 19 4.078 -3.366 20.414 1.00 0.00 O ATOM 291 CB LEU A 19 3.452 -6.353 19.234 1.00 0.00 C ATOM 292 CG LEU A 19 4.707 -7.228 19.426 1.00 0.00 C ATOM 293 CD1 LEU A 19 5.212 -7.156 20.874 1.00 0.00 C ATOM 294 CD2 LEU A 19 4.402 -8.695 19.084 1.00 0.00 C ATOM 0 H LEU A 19 4.253 -5.821 16.865 1.00 0.00 H new ATOM 0 HA LEU A 19 2.677 -4.428 18.729 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.958 -6.259 20.201 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.767 -6.889 18.577 1.00 0.00 H new ATOM 0 HG LEU A 19 5.476 -6.845 18.755 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.098 -7.782 20.982 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.464 -6.125 21.120 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.433 -7.510 21.549 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.300 -9.296 19.226 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.611 -9.064 19.737 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.078 -8.767 18.046 1.00 0.00 H new ATOM 306 N VAL A 20 5.867 -3.965 19.206 1.00 0.00 N ATOM 307 CA VAL A 20 6.773 -3.076 19.931 1.00 0.00 C ATOM 308 C VAL A 20 6.912 -1.753 19.174 1.00 0.00 C ATOM 309 O VAL A 20 7.573 -0.811 19.613 1.00 0.00 O ATOM 310 CB VAL A 20 8.165 -3.705 20.110 1.00 0.00 C ATOM 311 CG1 VAL A 20 8.949 -2.999 21.237 1.00 0.00 C ATOM 312 CG2 VAL A 20 8.051 -5.199 20.467 1.00 0.00 C ATOM 0 H VAL A 20 6.314 -4.509 18.468 1.00 0.00 H new ATOM 0 HA VAL A 20 6.348 -2.903 20.920 1.00 0.00 H new ATOM 0 HB VAL A 20 8.693 -3.589 19.163 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.930 -3.463 21.343 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.071 -1.944 20.990 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.401 -3.091 22.174 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.049 -5.621 20.588 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.495 -5.309 21.398 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.529 -5.725 19.668 1.00 0.00 H new ATOM 322 N THR A 21 6.271 -1.645 17.989 1.00 0.00 N ATOM 323 CA THR A 21 6.418 -0.582 16.988 1.00 0.00 C ATOM 324 C THR A 21 7.877 -0.270 16.647 1.00 0.00 C ATOM 325 O THR A 21 8.394 0.831 16.854 1.00 0.00 O ATOM 326 CB THR A 21 5.451 0.601 17.122 1.00 0.00 C ATOM 327 OG1 THR A 21 5.430 1.382 15.936 1.00 0.00 O ATOM 328 CG2 THR A 21 5.751 1.537 18.301 1.00 0.00 C ATOM 0 H THR A 21 5.594 -2.348 17.693 1.00 0.00 H new ATOM 0 HA THR A 21 6.040 -1.008 16.059 1.00 0.00 H new ATOM 0 HB THR A 21 4.482 0.137 17.306 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.805 2.129 16.047 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.019 2.344 18.320 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.697 0.976 19.234 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.751 1.956 18.188 1.00 0.00 H new ATOM 336 N LYS A 22 8.572 -1.340 16.191 1.00 0.00 N ATOM 337 CA LYS A 22 9.995 -1.501 15.911 1.00 0.00 C ATOM 338 C LYS A 22 10.366 -2.946 16.198 1.00 0.00 C ATOM 339 O LYS A 22 9.723 -3.607 17.004 1.00 0.00 O ATOM 340 CB LYS A 22 10.984 -0.576 16.682 1.00 0.00 C ATOM 341 CG LYS A 22 10.963 -0.740 18.215 1.00 0.00 C ATOM 342 CD LYS A 22 11.457 0.526 18.943 1.00 0.00 C ATOM 343 CE LYS A 22 10.517 1.054 20.037 1.00 0.00 C ATOM 344 NZ LYS A 22 9.177 1.333 19.481 1.00 0.00 N ATOM 0 H LYS A 22 8.076 -2.208 15.991 1.00 0.00 H new ATOM 0 HA LYS A 22 10.110 -1.206 14.868 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.995 -0.770 16.324 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.754 0.461 16.439 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.949 -0.971 18.540 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.589 -1.587 18.497 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.428 0.314 19.391 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.611 1.314 18.206 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.438 0.322 20.841 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.932 1.963 20.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.906 2.312 19.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.196 1.206 18.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.485 0.678 19.898 1.00 0.00 H new ATOM 358 N LYS A 23 11.417 -3.484 15.545 1.00 0.00 N ATOM 359 CA LYS A 23 11.933 -4.806 15.882 1.00 0.00 C ATOM 360 C LYS A 23 13.222 -5.070 15.138 1.00 0.00 C ATOM 361 O LYS A 23 14.226 -5.457 15.739 1.00 0.00 O ATOM 362 CB LYS A 23 10.942 -5.964 15.529 1.00 0.00 C ATOM 363 CG LYS A 23 11.500 -7.405 15.559 1.00 0.00 C ATOM 364 CD LYS A 23 12.068 -7.834 16.926 1.00 0.00 C ATOM 365 CE LYS A 23 13.223 -8.844 16.849 1.00 0.00 C ATOM 366 NZ LYS A 23 14.398 -8.229 16.190 1.00 0.00 N ATOM 0 H LYS A 23 11.915 -3.018 14.787 1.00 0.00 H new ATOM 0 HA LYS A 23 12.086 -4.796 16.961 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.102 -5.913 16.222 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.545 -5.776 14.532 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.706 -8.096 15.275 1.00 0.00 H new ATOM 0 HG3 LYS A 23 12.285 -7.495 14.808 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.413 -6.946 17.456 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.263 -8.267 17.520 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.492 -9.177 17.852 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.907 -9.727 16.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.268 -8.668 16.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.337 -8.378 15.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 14.414 -7.209 16.391 1.00 0.00 H new ATOM 380 N SER A 24 13.210 -4.876 13.804 1.00 0.00 N ATOM 381 CA SER A 24 14.321 -5.079 12.876 1.00 0.00 C ATOM 382 C SER A 24 15.149 -6.346 13.053 1.00 0.00 C ATOM 383 O SER A 24 14.683 -7.373 13.566 1.00 0.00 O ATOM 384 CB SER A 24 15.258 -3.848 12.799 1.00 0.00 C ATOM 385 OG SER A 24 14.488 -2.690 12.475 1.00 0.00 O ATOM 0 H SER A 24 12.369 -4.554 13.325 1.00 0.00 H new ATOM 0 HA SER A 24 13.797 -5.217 11.930 1.00 0.00 H new ATOM 0 HB2 SER A 24 15.769 -3.705 13.751 1.00 0.00 H new ATOM 0 HB3 SER A 24 16.029 -4.009 12.045 1.00 0.00 H new ATOM 0 HG SER A 24 15.077 -1.908 12.427 1.00 0.00 H new TER 391 SER A 24