USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, 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 HIS : no HD1:sc= -0.011 X(o=-0.011,f=-0.37) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.373 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.635 X(o=-0.64,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.041 -13.776 -7.110 1.00 0.00 N ATOM 2 CA HIS A 1 -6.777 -13.134 -5.814 1.00 0.00 C ATOM 3 C HIS A 1 -5.361 -13.415 -5.265 1.00 0.00 C ATOM 4 O HIS A 1 -4.977 -14.562 -5.043 1.00 0.00 O ATOM 5 CB HIS A 1 -7.859 -13.506 -4.779 1.00 0.00 C ATOM 6 CG HIS A 1 -8.000 -15.013 -4.535 1.00 0.00 C ATOM 7 ND1 HIS A 1 -7.278 -15.738 -3.688 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.832 -15.834 -5.175 1.00 0.00 C ATOM 9 CE1 HIS A 1 -7.653 -17.012 -3.811 1.00 0.00 C ATOM 10 NE2 HIS A 1 -8.610 -17.065 -4.732 1.00 0.00 N ATOM 0 H1 HIS A 1 -8.007 -13.547 -7.420 1.00 0.00 H new ATOM 0 H2 HIS A 1 -6.359 -13.429 -7.815 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.944 -14.807 -7.013 1.00 0.00 H new ATOM 0 HA HIS A 1 -6.822 -12.060 -5.995 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.626 -13.016 -3.834 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.818 -13.112 -5.114 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -9.558 -15.548 -5.922 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -7.251 -17.850 -3.261 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -9.092 -17.908 -5.045 1.00 0.00 H new ATOM 19 N GLY A 2 -4.558 -12.345 -5.223 1.00 0.00 N ATOM 20 CA GLY A 2 -3.152 -12.427 -4.782 1.00 0.00 C ATOM 21 C GLY A 2 -2.483 -11.049 -4.795 1.00 0.00 C ATOM 22 O GLY A 2 -2.587 -10.291 -3.835 1.00 0.00 O ATOM 0 H GLY A 2 -4.856 -11.406 -5.489 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.108 -12.845 -3.776 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.603 -13.106 -5.434 1.00 0.00 H new ATOM 26 N LEU A 3 -2.025 -10.664 -5.982 1.00 0.00 N ATOM 27 CA LEU A 3 -1.422 -9.335 -6.214 1.00 0.00 C ATOM 28 C LEU A 3 -2.406 -8.163 -6.029 1.00 0.00 C ATOM 29 O LEU A 3 -2.071 -7.160 -5.408 1.00 0.00 O ATOM 30 CB LEU A 3 -0.733 -9.232 -7.583 1.00 0.00 C ATOM 31 CG LEU A 3 -1.692 -9.214 -8.780 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.060 -8.413 -9.918 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.021 -10.631 -9.258 1.00 0.00 C ATOM 0 H LEU A 3 -2.056 -11.254 -6.814 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.664 -9.244 -5.436 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.129 -8.325 -7.604 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.049 -10.073 -7.695 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.625 -8.746 -8.467 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.738 -8.397 -10.772 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.873 -7.392 -9.584 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.118 -8.878 -10.211 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.703 -10.580 -10.107 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.103 -11.136 -9.560 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.492 -11.188 -8.448 1.00 0.00 H new ATOM 45 N ALA A 4 -3.663 -8.382 -6.416 1.00 0.00 N ATOM 46 CA ALA A 4 -4.760 -7.420 -6.177 1.00 0.00 C ATOM 47 C ALA A 4 -4.938 -7.062 -4.687 1.00 0.00 C ATOM 48 O ALA A 4 -5.308 -5.942 -4.355 1.00 0.00 O ATOM 49 CB ALA A 4 -6.063 -7.973 -6.759 1.00 0.00 C ATOM 0 H ALA A 4 -3.958 -9.228 -6.904 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.492 -6.492 -6.682 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.871 -7.263 -6.582 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.945 -8.129 -7.831 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.302 -8.922 -6.279 1.00 0.00 H new ATOM 55 N SER A 5 -4.482 -7.976 -3.828 1.00 0.00 N ATOM 56 CA SER A 5 -4.463 -7.820 -2.360 1.00 0.00 C ATOM 57 C SER A 5 -3.085 -7.370 -1.832 1.00 0.00 C ATOM 58 O SER A 5 -3.001 -6.663 -0.828 1.00 0.00 O ATOM 59 CB SER A 5 -4.875 -9.139 -1.701 1.00 0.00 C ATOM 60 OG SER A 5 -5.135 -8.912 -0.317 1.00 0.00 O ATOM 0 H SER A 5 -4.104 -8.872 -4.136 1.00 0.00 H new ATOM 0 HA SER A 5 -5.174 -7.035 -2.102 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.763 -9.541 -2.189 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.084 -9.880 -1.818 1.00 0.00 H new ATOM 0 HG SER A 5 -5.401 -9.754 0.108 1.00 0.00 H new ATOM 66 N THR A 6 -2.013 -7.654 -2.580 1.00 0.00 N ATOM 67 CA THR A 6 -0.642 -7.175 -2.267 1.00 0.00 C ATOM 68 C THR A 6 -0.566 -5.634 -2.238 1.00 0.00 C ATOM 69 O THR A 6 0.128 -5.042 -1.410 1.00 0.00 O ATOM 70 CB THR A 6 0.426 -7.817 -3.188 1.00 0.00 C ATOM 71 OG1 THR A 6 1.622 -7.961 -2.428 1.00 0.00 O ATOM 72 CG2 THR A 6 0.789 -7.065 -4.478 1.00 0.00 C ATOM 0 H THR A 6 -2.061 -8.224 -3.425 1.00 0.00 H new ATOM 0 HA THR A 6 -0.405 -7.511 -1.258 1.00 0.00 H new ATOM 0 HB THR A 6 -0.024 -8.751 -3.524 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.317 -8.368 -2.986 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.547 -7.626 -5.025 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.101 -6.956 -5.098 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.179 -6.079 -4.227 1.00 0.00 H new ATOM 80 N LEU A 7 -1.434 -5.014 -3.043 1.00 0.00 N ATOM 81 CA LEU A 7 -1.586 -3.547 -3.086 1.00 0.00 C ATOM 82 C LEU A 7 -2.627 -3.023 -2.077 1.00 0.00 C ATOM 83 O LEU A 7 -2.858 -1.824 -2.009 1.00 0.00 O ATOM 84 CB LEU A 7 -1.905 -3.102 -4.525 1.00 0.00 C ATOM 85 CG LEU A 7 -3.375 -3.230 -4.949 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.029 -1.846 -5.021 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.487 -3.943 -6.294 1.00 0.00 C ATOM 0 H LEU A 7 -2.053 -5.510 -3.685 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.638 -3.103 -2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.602 -2.061 -4.640 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.295 -3.689 -5.211 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.899 -3.825 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.071 -1.951 -5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.981 -1.370 -4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.501 -1.231 -5.750 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.537 -4.024 -6.577 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.949 -3.375 -7.053 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.055 -4.941 -6.214 1.00 0.00 H new ATOM 99 N THR A 8 -3.161 -3.909 -1.243 1.00 0.00 N ATOM 100 CA THR A 8 -4.161 -3.578 -0.201 1.00 0.00 C ATOM 101 C THR A 8 -3.495 -3.563 1.193 1.00 0.00 C ATOM 102 O THR A 8 -4.056 -3.050 2.157 1.00 0.00 O ATOM 103 CB THR A 8 -5.316 -4.594 -0.267 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.694 -4.772 -1.638 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.551 -4.147 0.524 1.00 0.00 C ATOM 0 H THR A 8 -2.915 -4.899 -1.262 1.00 0.00 H new ATOM 0 HA THR A 8 -4.567 -2.582 -0.379 1.00 0.00 H new ATOM 0 HB THR A 8 -4.958 -5.522 0.179 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.525 -5.290 -1.684 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.331 -4.904 0.440 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.284 -4.017 1.573 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.918 -3.202 0.123 1.00 0.00 H new ATOM 113 N ARG A 9 -2.271 -4.089 1.266 1.00 0.00 N ATOM 114 CA ARG A 9 -1.456 -4.057 2.496 1.00 0.00 C ATOM 115 C ARG A 9 -0.302 -3.042 2.394 1.00 0.00 C ATOM 116 O ARG A 9 -0.195 -2.157 3.238 1.00 0.00 O ATOM 117 CB ARG A 9 -0.902 -5.444 2.817 1.00 0.00 C ATOM 118 CG ARG A 9 -0.296 -5.456 4.225 1.00 0.00 C ATOM 119 CD ARG A 9 0.734 -6.570 4.423 1.00 0.00 C ATOM 120 NE ARG A 9 0.112 -7.861 4.777 1.00 0.00 N ATOM 121 CZ ARG A 9 -0.411 -8.773 3.954 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.472 -8.602 2.639 1.00 0.00 N ATOM 123 NH2 ARG A 9 -0.899 -9.894 4.459 1.00 0.00 N ATOM 0 H ARG A 9 -1.812 -4.549 0.480 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.113 -3.739 3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.697 -6.187 2.748 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.144 -5.720 2.084 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.176 -4.493 4.419 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.095 -5.573 4.957 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.315 -6.689 3.509 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.432 -6.279 5.208 1.00 0.00 H new ATOM 0 HE ARG A 9 0.078 -8.084 5.772 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.110 -7.746 2.219 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.881 -9.327 2.049 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.873 -10.053 5.466 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.301 -10.599 3.841 1.00 0.00 H new ATOM 137 N TRP A 10 0.505 -3.118 1.334 1.00 0.00 N ATOM 138 CA TRP A 10 1.571 -2.120 1.100 1.00 0.00 C ATOM 139 C TRP A 10 1.019 -0.682 0.981 1.00 0.00 C ATOM 140 O TRP A 10 1.638 0.262 1.476 1.00 0.00 O ATOM 141 CB TRP A 10 2.447 -2.572 -0.082 1.00 0.00 C ATOM 142 CG TRP A 10 2.760 -1.488 -1.107 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.120 -1.336 -2.269 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.687 -0.452 -0.996 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.602 -0.255 -2.897 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.549 0.298 -2.152 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.585 -0.086 -0.012 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.341 1.431 -2.332 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.353 1.068 -0.176 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.231 1.815 -1.343 1.00 0.00 C ATOM 0 H TRP A 10 0.449 -3.850 0.626 1.00 0.00 H new ATOM 0 HA TRP A 10 2.219 -2.072 1.975 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.386 -2.961 0.310 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.947 -3.397 -0.590 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.339 -1.981 -2.643 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.290 0.088 -3.805 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.692 -0.689 0.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.261 2.008 -3.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.038 1.379 0.599 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.834 2.700 -1.479 1.00 0.00 H new ATOM 161 N ALA A 11 -0.217 -0.574 0.486 1.00 0.00 N ATOM 162 CA ALA A 11 -0.967 0.701 0.427 1.00 0.00 C ATOM 163 C ALA A 11 -1.454 1.223 1.792 1.00 0.00 C ATOM 164 O ALA A 11 -1.992 2.323 1.888 1.00 0.00 O ATOM 165 CB ALA A 11 -2.166 0.578 -0.511 1.00 0.00 C ATOM 0 H ALA A 11 -0.736 -1.368 0.111 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.249 1.429 0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.704 1.526 -0.540 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.819 0.326 -1.513 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.832 -0.206 -0.150 1.00 0.00 H new ATOM 171 N HIS A 12 -1.143 0.474 2.846 1.00 0.00 N ATOM 172 CA HIS A 12 -1.399 0.866 4.246 1.00 0.00 C ATOM 173 C HIS A 12 -0.093 1.153 5.016 1.00 0.00 C ATOM 174 O HIS A 12 -0.101 1.334 6.231 1.00 0.00 O ATOM 175 CB HIS A 12 -2.187 -0.266 4.917 1.00 0.00 C ATOM 176 CG HIS A 12 -3.703 -0.122 4.762 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.540 0.033 5.781 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.422 -0.112 3.638 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.774 0.144 5.293 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.699 0.056 3.969 1.00 0.00 N ATOM 0 H HIS A 12 -0.698 -0.440 2.760 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.973 1.793 4.259 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.874 -1.219 4.491 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.938 -0.294 5.978 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.035 -0.221 2.636 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.676 0.281 5.871 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.484 0.108 3.320 1.00 0.00 H new ATOM 189 N TYR A 13 0.993 1.295 4.258 1.00 0.00 N ATOM 190 CA TYR A 13 2.341 1.566 4.790 1.00 0.00 C ATOM 191 C TYR A 13 2.872 2.912 4.264 1.00 0.00 C ATOM 192 O TYR A 13 2.928 3.901 4.995 1.00 0.00 O ATOM 193 CB TYR A 13 3.254 0.413 4.362 1.00 0.00 C ATOM 194 CG TYR A 13 4.261 0.092 5.453 1.00 0.00 C ATOM 195 CD1 TYR A 13 5.483 0.755 5.528 1.00 0.00 C ATOM 196 CD2 TYR A 13 3.955 -0.922 6.354 1.00 0.00 C ATOM 197 CE1 TYR A 13 6.404 0.389 6.500 1.00 0.00 C ATOM 198 CE2 TYR A 13 4.877 -1.286 7.322 1.00 0.00 C ATOM 199 CZ TYR A 13 6.092 -0.624 7.395 1.00 0.00 C ATOM 200 OH TYR A 13 6.972 -0.962 8.378 1.00 0.00 O ATOM 0 H TYR A 13 0.968 1.225 3.241 1.00 0.00 H new ATOM 0 HA TYR A 13 2.312 1.635 5.877 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.654 -0.470 4.143 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.778 0.679 3.444 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.713 1.550 4.834 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.001 -1.425 6.299 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.359 0.890 6.559 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.650 -2.082 8.016 1.00 0.00 H new ATOM 0 HH TYR A 13 6.597 -1.689 8.917 1.00 0.00 H new ATOM 210 N ASN A 14 3.102 2.963 2.950 1.00 0.00 N ATOM 211 CA ASN A 14 3.467 4.209 2.244 1.00 0.00 C ATOM 212 C ASN A 14 2.393 5.301 2.380 1.00 0.00 C ATOM 213 O ASN A 14 2.666 6.446 2.063 1.00 0.00 O ATOM 214 CB ASN A 14 3.746 3.989 0.751 1.00 0.00 C ATOM 215 CG ASN A 14 2.470 3.806 -0.073 1.00 0.00 C ATOM 216 OD1 ASN A 14 1.743 4.736 -0.384 1.00 0.00 O ATOM 217 ND2 ASN A 14 2.089 2.577 -0.327 1.00 0.00 N ATOM 0 H ASN A 14 3.043 2.148 2.340 1.00 0.00 H new ATOM 0 HA ASN A 14 4.383 4.541 2.732 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.305 4.840 0.362 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.379 3.110 0.631 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.192 2.405 -0.781 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.690 1.794 -0.071 1.00 0.00 H new ATOM 224 N ALA A 15 1.188 4.943 2.822 1.00 0.00 N ATOM 225 CA ALA A 15 0.092 5.901 3.078 1.00 0.00 C ATOM 226 C ALA A 15 0.544 7.112 3.923 1.00 0.00 C ATOM 227 O ALA A 15 0.094 8.233 3.705 1.00 0.00 O ATOM 228 CB ALA A 15 -1.054 5.157 3.766 1.00 0.00 C ATOM 0 H ALA A 15 0.934 3.974 3.017 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.239 6.307 2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.872 5.850 3.962 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.407 4.354 3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.701 4.736 4.708 1.00 0.00 H new ATOM 234 N LEU A 16 1.579 6.881 4.733 1.00 0.00 N ATOM 235 CA LEU A 16 2.244 7.923 5.536 1.00 0.00 C ATOM 236 C LEU A 16 3.604 8.354 4.942 1.00 0.00 C ATOM 237 O LEU A 16 3.954 9.531 4.991 1.00 0.00 O ATOM 238 CB LEU A 16 2.377 7.393 6.967 1.00 0.00 C ATOM 239 CG LEU A 16 2.363 8.523 8.002 1.00 0.00 C ATOM 240 CD1 LEU A 16 1.696 8.024 9.283 1.00 0.00 C ATOM 241 CD2 LEU A 16 3.783 8.999 8.323 1.00 0.00 C ATOM 0 H LEU A 16 1.988 5.955 4.855 1.00 0.00 H new ATOM 0 HA LEU A 16 1.640 8.830 5.530 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.561 6.701 7.175 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.305 6.828 7.060 1.00 0.00 H new ATOM 0 HG LEU A 16 1.806 9.363 7.587 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.684 8.825 10.023 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.673 7.716 9.065 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.254 7.175 9.677 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.740 9.801 9.060 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.363 8.168 8.724 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.258 9.367 7.413 1.00 0.00 H new ATOM 253 N ILE A 17 4.298 7.426 4.280 1.00 0.00 N ATOM 254 CA ILE A 17 5.575 7.688 3.568 1.00 0.00 C ATOM 255 C ILE A 17 5.319 8.288 2.158 1.00 0.00 C ATOM 256 O ILE A 17 6.231 8.447 1.350 1.00 0.00 O ATOM 257 CB ILE A 17 6.408 6.379 3.494 1.00 0.00 C ATOM 258 CG1 ILE A 17 6.432 5.569 4.809 1.00 0.00 C ATOM 259 CG2 ILE A 17 7.850 6.608 3.008 1.00 0.00 C ATOM 260 CD1 ILE A 17 6.946 6.297 6.062 1.00 0.00 C ATOM 0 H ILE A 17 3.994 6.454 4.216 1.00 0.00 H new ATOM 0 HA ILE A 17 6.147 8.430 4.126 1.00 0.00 H new ATOM 0 HB ILE A 17 5.877 5.784 2.751 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.420 5.219 5.011 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.050 4.685 4.652 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.379 5.656 2.978 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.832 7.045 2.009 1.00 0.00 H new ATOM 0 HG23 ILE A 17 8.361 7.286 3.692 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.912 5.620 6.916 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.973 6.623 5.898 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.318 7.165 6.262 1.00 0.00 H new ATOM 272 N ARG A 18 4.076 8.696 1.895 1.00 0.00 N ATOM 273 CA ARG A 18 3.652 9.247 0.595 1.00 0.00 C ATOM 274 C ARG A 18 4.403 10.551 0.297 1.00 0.00 C ATOM 275 O ARG A 18 4.918 10.729 -0.803 1.00 0.00 O ATOM 276 CB ARG A 18 2.141 9.492 0.616 1.00 0.00 C ATOM 277 CG ARG A 18 1.524 9.236 -0.762 1.00 0.00 C ATOM 278 CD ARG A 18 0.108 9.806 -0.827 1.00 0.00 C ATOM 279 NE ARG A 18 -0.890 8.752 -1.098 1.00 0.00 N ATOM 280 CZ ARG A 18 -2.212 8.882 -0.948 1.00 0.00 C ATOM 281 NH1 ARG A 18 -2.758 10.002 -0.492 1.00 0.00 N ATOM 282 NH2 ARG A 18 -3.018 7.868 -1.225 1.00 0.00 N ATOM 0 H ARG A 18 3.323 8.655 2.582 1.00 0.00 H new ATOM 0 HA ARG A 18 3.888 8.532 -0.193 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.674 8.840 1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.940 10.518 0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.142 9.693 -1.535 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.501 8.165 -0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.130 10.300 0.115 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.056 10.566 -1.607 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.542 7.851 -1.426 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.165 10.794 -0.245 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.770 10.071 -0.389 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.631 6.984 -1.554 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.026 7.971 -1.109 1.00 0.00 H new ATOM 296 N ALA A 19 4.519 11.388 1.335 1.00 0.00 N ATOM 297 CA ALA A 19 5.215 12.691 1.300 1.00 0.00 C ATOM 298 C ALA A 19 4.838 13.501 0.039 1.00 0.00 C ATOM 299 O ALA A 19 5.641 13.789 -0.847 1.00 0.00 O ATOM 300 CB ALA A 19 6.727 12.471 1.460 1.00 0.00 C ATOM 0 H ALA A 19 4.122 11.177 2.250 1.00 0.00 H new ATOM 0 HA ALA A 19 4.886 13.303 2.140 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.239 13.433 1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.924 11.980 2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.091 11.844 0.647 1.00 0.00 H new ATOM 306 N PHE A 20 3.536 13.747 -0.045 1.00 0.00 N ATOM 307 CA PHE A 20 2.916 14.433 -1.194 1.00 0.00 C ATOM 308 C PHE A 20 2.323 15.803 -0.817 1.00 0.00 C ATOM 309 O PHE A 20 1.390 15.818 0.016 1.00 0.00 O ATOM 310 CB PHE A 20 1.856 13.505 -1.801 1.00 0.00 C ATOM 311 CG PHE A 20 1.333 14.035 -3.131 1.00 0.00 C ATOM 312 CD1 PHE A 20 2.072 13.815 -4.292 1.00 0.00 C ATOM 313 CD2 PHE A 20 0.115 14.705 -3.197 1.00 0.00 C ATOM 314 CE1 PHE A 20 1.588 14.267 -5.516 1.00 0.00 C ATOM 315 CE2 PHE A 20 -0.362 15.151 -4.423 1.00 0.00 C ATOM 316 CZ PHE A 20 0.374 14.934 -5.577 1.00 0.00 C ATOM 0 H PHE A 20 2.870 13.479 0.680 1.00 0.00 H new ATOM 0 HA PHE A 20 3.688 14.645 -1.934 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.283 12.513 -1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.027 13.395 -1.102 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.017 13.295 -4.242 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.458 14.878 -2.298 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.158 14.098 -6.418 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.309 15.668 -4.477 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.001 15.286 -6.527 1.00 0.00 H new TER 326 PHE A 20