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= -0.0162 X(o=-0.016,f=0) 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 -23:sc= 0.645 USER MOD Single : A 8 THR OG1 : rot 85:sc= 0.96 USER MOD Single : A 12 HIS : no HD1:sc= -0.0594 X(o=-0.059,f=-0.033) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.36 X(o=-0.36,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -8.203 -11.680 -4.944 1.00 0.00 N ATOM 2 CA HIS A 1 -7.643 -12.221 -6.210 1.00 0.00 C ATOM 3 C HIS A 1 -6.174 -12.671 -6.075 1.00 0.00 C ATOM 4 O HIS A 1 -5.856 -13.847 -6.232 1.00 0.00 O ATOM 5 CB HIS A 1 -7.789 -11.220 -7.368 1.00 0.00 C ATOM 6 CG HIS A 1 -9.218 -10.984 -7.916 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.544 -10.059 -8.800 1.00 0.00 N ATOM 8 CD2 HIS A 1 -10.313 -11.686 -7.634 1.00 0.00 C ATOM 9 CE1 HIS A 1 -10.847 -10.178 -9.075 1.00 0.00 C ATOM 10 NE2 HIS A 1 -11.316 -11.183 -8.349 1.00 0.00 N ATOM 0 H1 HIS A 1 -9.191 -11.394 -5.096 1.00 0.00 H new ATOM 0 H2 HIS A 1 -8.164 -12.412 -4.206 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.646 -10.855 -4.643 1.00 0.00 H new ATOM 0 HA HIS A 1 -8.233 -13.109 -6.439 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.389 -10.261 -7.039 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -7.162 -11.561 -8.192 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.376 -12.517 -6.947 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.413 -9.567 -9.762 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.281 -11.514 -8.340 1.00 0.00 H new ATOM 19 N GLY A 2 -5.308 -11.695 -5.755 1.00 0.00 N ATOM 20 CA GLY A 2 -3.872 -11.928 -5.501 1.00 0.00 C ATOM 21 C GLY A 2 -3.142 -10.614 -5.210 1.00 0.00 C ATOM 22 O GLY A 2 -3.208 -10.076 -4.103 1.00 0.00 O ATOM 0 H GLY A 2 -5.583 -10.717 -5.664 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.755 -12.607 -4.657 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.421 -12.414 -6.366 1.00 0.00 H new ATOM 26 N LEU A 3 -2.697 -9.989 -6.297 1.00 0.00 N ATOM 27 CA LEU A 3 -2.022 -8.673 -6.246 1.00 0.00 C ATOM 28 C LEU A 3 -2.927 -7.534 -5.745 1.00 0.00 C ATOM 29 O LEU A 3 -2.512 -6.741 -4.904 1.00 0.00 O ATOM 30 CB LEU A 3 -1.388 -8.282 -7.588 1.00 0.00 C ATOM 31 CG LEU A 3 -2.402 -7.960 -8.693 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.845 -6.849 -9.581 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.718 -9.200 -9.533 1.00 0.00 C ATOM 0 H LEU A 3 -2.788 -10.369 -7.239 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.227 -8.806 -5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.747 -7.414 -7.435 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.747 -9.096 -7.925 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.331 -7.628 -8.229 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.563 -6.617 -10.368 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.666 -5.958 -8.979 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.908 -7.178 -10.030 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.439 -8.940 -10.308 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.803 -9.568 -9.998 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.137 -9.976 -8.893 1.00 0.00 H new ATOM 45 N ALA A 4 -4.210 -7.609 -6.107 1.00 0.00 N ATOM 46 CA ALA A 4 -5.249 -6.677 -5.626 1.00 0.00 C ATOM 47 C ALA A 4 -5.321 -6.614 -4.088 1.00 0.00 C ATOM 48 O ALA A 4 -5.498 -5.538 -3.537 1.00 0.00 O ATOM 49 CB ALA A 4 -6.608 -7.075 -6.210 1.00 0.00 C ATOM 0 H ALA A 4 -4.566 -8.320 -6.746 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.979 -5.678 -5.968 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.373 -6.386 -5.853 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.562 -7.035 -7.298 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.857 -8.088 -5.894 1.00 0.00 H new ATOM 55 N SER A 5 -4.891 -7.704 -3.450 1.00 0.00 N ATOM 56 CA SER A 5 -4.831 -7.845 -1.981 1.00 0.00 C ATOM 57 C SER A 5 -3.463 -7.408 -1.419 1.00 0.00 C ATOM 58 O SER A 5 -3.393 -6.675 -0.437 1.00 0.00 O ATOM 59 CB SER A 5 -5.103 -9.304 -1.616 1.00 0.00 C ATOM 60 OG SER A 5 -5.604 -9.360 -0.283 1.00 0.00 O ATOM 0 H SER A 5 -4.566 -8.535 -3.944 1.00 0.00 H new ATOM 0 HA SER A 5 -5.586 -7.195 -1.539 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.824 -9.738 -2.308 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.188 -9.891 -1.700 1.00 0.00 H new ATOM 0 HG SER A 5 -5.783 -10.292 -0.040 1.00 0.00 H new ATOM 66 N THR A 6 -2.386 -7.743 -2.135 1.00 0.00 N ATOM 67 CA THR A 6 -1.010 -7.262 -1.834 1.00 0.00 C ATOM 68 C THR A 6 -0.887 -5.721 -1.844 1.00 0.00 C ATOM 69 O THR A 6 -0.128 -5.140 -1.070 1.00 0.00 O ATOM 70 CB THR A 6 0.049 -7.872 -2.772 1.00 0.00 C ATOM 71 OG1 THR A 6 -0.080 -7.372 -4.105 1.00 0.00 O ATOM 72 CG2 THR A 6 0.003 -9.406 -2.776 1.00 0.00 C ATOM 0 H THR A 6 -2.431 -8.359 -2.947 1.00 0.00 H new ATOM 0 HA THR A 6 -0.814 -7.607 -0.819 1.00 0.00 H new ATOM 0 HB THR A 6 1.019 -7.567 -2.380 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.996 -7.055 -4.248 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.767 -9.791 -3.451 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.188 -9.778 -1.768 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.979 -9.740 -3.111 1.00 0.00 H new ATOM 80 N LEU A 7 -1.777 -5.089 -2.610 1.00 0.00 N ATOM 81 CA LEU A 7 -1.939 -3.622 -2.667 1.00 0.00 C ATOM 82 C LEU A 7 -3.041 -3.080 -1.735 1.00 0.00 C ATOM 83 O LEU A 7 -3.280 -1.882 -1.712 1.00 0.00 O ATOM 84 CB LEU A 7 -2.237 -3.181 -4.104 1.00 0.00 C ATOM 85 CG LEU A 7 -0.976 -3.103 -4.966 1.00 0.00 C ATOM 86 CD1 LEU A 7 -0.980 -4.185 -6.046 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.867 -1.711 -5.591 1.00 0.00 C ATOM 0 H LEU A 7 -2.422 -5.586 -3.224 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.994 -3.204 -2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.940 -3.880 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.723 -2.206 -4.088 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.107 -3.277 -4.332 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.072 -4.106 -6.644 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.021 -5.168 -5.576 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.850 -4.054 -6.689 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.032 -1.657 -6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.742 -1.522 -6.212 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.813 -0.961 -4.802 1.00 0.00 H new ATOM 99 N THR A 8 -3.568 -3.940 -0.870 1.00 0.00 N ATOM 100 CA THR A 8 -4.552 -3.585 0.182 1.00 0.00 C ATOM 101 C THR A 8 -3.877 -3.541 1.573 1.00 0.00 C ATOM 102 O THR A 8 -4.423 -2.995 2.527 1.00 0.00 O ATOM 103 CB THR A 8 -5.737 -4.571 0.101 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.371 -4.363 -1.161 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.799 -4.444 1.199 1.00 0.00 C ATOM 0 H THR A 8 -3.326 -4.931 -0.869 1.00 0.00 H new ATOM 0 HA THR A 8 -4.944 -2.581 0.019 1.00 0.00 H new ATOM 0 HB THR A 8 -5.313 -5.566 0.233 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.906 -4.882 -1.850 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.580 -5.187 1.038 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.337 -4.609 2.173 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.236 -3.446 1.169 1.00 0.00 H new ATOM 113 N ARG A 9 -2.644 -4.041 1.634 1.00 0.00 N ATOM 114 CA ARG A 9 -1.823 -4.037 2.864 1.00 0.00 C ATOM 115 C ARG A 9 -0.665 -3.033 2.817 1.00 0.00 C ATOM 116 O ARG A 9 -0.582 -2.141 3.655 1.00 0.00 O ATOM 117 CB ARG A 9 -1.270 -5.430 3.152 1.00 0.00 C ATOM 118 CG ARG A 9 -2.385 -6.416 3.505 1.00 0.00 C ATOM 119 CD ARG A 9 -1.817 -7.582 4.313 1.00 0.00 C ATOM 120 NE ARG A 9 -1.379 -7.085 5.632 1.00 0.00 N ATOM 121 CZ ARG A 9 -0.471 -7.650 6.429 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.202 -8.732 6.067 1.00 0.00 N ATOM 123 NH2 ARG A 9 -0.192 -7.101 7.604 1.00 0.00 N ATOM 0 H ARG A 9 -2.176 -4.464 0.833 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.493 -3.727 3.666 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.725 -5.793 2.281 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.557 -5.376 3.975 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.161 -5.909 4.079 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.854 -6.789 2.594 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.572 -8.358 4.435 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.978 -8.034 3.783 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.813 -6.225 5.967 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.032 -9.157 5.155 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.890 -9.140 6.700 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.671 -6.249 7.896 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.502 -7.531 8.216 1.00 0.00 H new ATOM 137 N TRP A 10 0.153 -3.105 1.766 1.00 0.00 N ATOM 138 CA TRP A 10 1.222 -2.111 1.535 1.00 0.00 C ATOM 139 C TRP A 10 0.670 -0.677 1.371 1.00 0.00 C ATOM 140 O TRP A 10 1.264 0.286 1.862 1.00 0.00 O ATOM 141 CB TRP A 10 2.098 -2.614 0.380 1.00 0.00 C ATOM 142 CG TRP A 10 2.443 -1.549 -0.668 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.814 -1.385 -1.825 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.381 -0.542 -0.547 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.313 -0.320 -2.446 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.267 0.224 -1.700 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.320 -0.223 0.426 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.107 1.315 -1.890 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.142 0.881 0.239 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.039 1.645 -0.912 1.00 0.00 C ATOM 0 H TRP A 10 0.102 -3.837 1.058 1.00 0.00 H new ATOM 0 HA TRP A 10 1.860 -2.020 2.414 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.025 -3.014 0.791 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.586 -3.440 -0.114 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.023 -2.016 -2.202 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.009 0.026 -3.356 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.410 -0.826 1.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.036 1.904 -2.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.866 1.145 0.996 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.685 2.500 -1.050 1.00 0.00 H new ATOM 161 N ALA A 11 -0.564 -0.595 0.868 1.00 0.00 N ATOM 162 CA ALA A 11 -1.321 0.671 0.774 1.00 0.00 C ATOM 163 C ALA A 11 -1.916 1.151 2.113 1.00 0.00 C ATOM 164 O ALA A 11 -2.732 2.067 2.155 1.00 0.00 O ATOM 165 CB ALA A 11 -2.437 0.528 -0.261 1.00 0.00 C ATOM 0 H ALA A 11 -1.074 -1.403 0.511 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.602 1.432 0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.993 1.463 -0.328 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.004 0.293 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.111 -0.274 0.039 1.00 0.00 H new ATOM 171 N HIS A 12 -1.499 0.507 3.199 1.00 0.00 N ATOM 172 CA HIS A 12 -1.780 0.901 4.593 1.00 0.00 C ATOM 173 C HIS A 12 -0.493 1.348 5.327 1.00 0.00 C ATOM 174 O HIS A 12 -0.562 1.949 6.394 1.00 0.00 O ATOM 175 CB HIS A 12 -2.491 -0.292 5.251 1.00 0.00 C ATOM 176 CG HIS A 12 -2.459 -0.330 6.792 1.00 0.00 C ATOM 177 ND1 HIS A 12 -3.293 0.275 7.608 1.00 0.00 N ATOM 178 CD2 HIS A 12 -1.513 -0.925 7.513 1.00 0.00 C ATOM 179 CE1 HIS A 12 -2.848 0.089 8.856 1.00 0.00 C ATOM 180 NE2 HIS A 12 -1.753 -0.660 8.795 1.00 0.00 N ATOM 0 H HIS A 12 -0.932 -0.339 3.139 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.429 1.776 4.642 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.532 -0.292 4.929 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.041 -1.211 4.875 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.696 -1.517 7.127 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.300 0.480 9.756 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.196 -0.976 9.589 1.00 0.00 H new ATOM 189 N TYR A 13 0.648 1.141 4.675 1.00 0.00 N ATOM 190 CA TYR A 13 1.987 1.444 5.213 1.00 0.00 C ATOM 191 C TYR A 13 2.481 2.809 4.701 1.00 0.00 C ATOM 192 O TYR A 13 2.315 3.842 5.351 1.00 0.00 O ATOM 193 CB TYR A 13 2.916 0.313 4.768 1.00 0.00 C ATOM 194 CG TYR A 13 3.480 -0.428 5.973 1.00 0.00 C ATOM 195 CD1 TYR A 13 4.679 -0.010 6.529 1.00 0.00 C ATOM 196 CD2 TYR A 13 2.826 -1.553 6.445 1.00 0.00 C ATOM 197 CE1 TYR A 13 5.239 -0.737 7.569 1.00 0.00 C ATOM 198 CE2 TYR A 13 3.382 -2.283 7.485 1.00 0.00 C ATOM 199 CZ TYR A 13 4.584 -1.865 8.050 1.00 0.00 C ATOM 200 OH TYR A 13 5.114 -2.551 9.090 1.00 0.00 O ATOM 0 H TYR A 13 0.676 0.748 3.734 1.00 0.00 H new ATOM 0 HA TYR A 13 1.965 1.508 6.301 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.370 -0.382 4.130 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.732 0.720 4.171 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.173 0.875 6.155 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.888 -1.860 6.006 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.179 -0.429 8.003 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.886 -3.169 7.854 1.00 0.00 H new ATOM 0 HH TYR A 13 4.537 -3.312 9.308 1.00 0.00 H new ATOM 210 N ASN A 14 2.887 2.810 3.435 1.00 0.00 N ATOM 211 CA ASN A 14 3.288 4.038 2.727 1.00 0.00 C ATOM 212 C ASN A 14 2.116 4.958 2.388 1.00 0.00 C ATOM 213 O ASN A 14 2.349 6.072 1.952 1.00 0.00 O ATOM 214 CB ASN A 14 4.045 3.734 1.445 1.00 0.00 C ATOM 215 CG ASN A 14 5.557 3.826 1.644 1.00 0.00 C ATOM 216 OD1 ASN A 14 6.172 3.134 2.444 1.00 0.00 O ATOM 217 ND2 ASN A 14 6.177 4.683 0.869 1.00 0.00 N ATOM 0 H ASN A 14 2.950 1.966 2.866 1.00 0.00 H new ATOM 0 HA ASN A 14 3.939 4.557 3.431 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.784 2.734 1.097 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.738 4.433 0.667 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.191 4.782 0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.646 5.251 0.209 1.00 0.00 H new ATOM 224 N ALA A 15 0.881 4.496 2.579 1.00 0.00 N ATOM 225 CA ALA A 15 -0.325 5.349 2.468 1.00 0.00 C ATOM 226 C ALA A 15 -0.191 6.688 3.212 1.00 0.00 C ATOM 227 O ALA A 15 -0.758 7.693 2.796 1.00 0.00 O ATOM 228 CB ALA A 15 -1.522 4.618 3.064 1.00 0.00 C ATOM 0 H ALA A 15 0.677 3.525 2.815 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.455 5.556 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.409 5.246 2.982 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.686 3.686 2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.328 4.398 4.114 1.00 0.00 H new ATOM 234 N LEU A 16 0.593 6.663 4.289 1.00 0.00 N ATOM 235 CA LEU A 16 0.926 7.857 5.084 1.00 0.00 C ATOM 236 C LEU A 16 2.341 8.399 4.828 1.00 0.00 C ATOM 237 O LEU A 16 2.563 9.604 4.904 1.00 0.00 O ATOM 238 CB LEU A 16 0.701 7.572 6.576 1.00 0.00 C ATOM 239 CG LEU A 16 -0.643 8.077 7.133 1.00 0.00 C ATOM 240 CD1 LEU A 16 -0.747 9.603 7.036 1.00 0.00 C ATOM 241 CD2 LEU A 16 -1.855 7.395 6.489 1.00 0.00 C ATOM 0 H LEU A 16 1.022 5.808 4.642 1.00 0.00 H new ATOM 0 HA LEU A 16 0.252 8.649 4.758 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.765 6.496 6.740 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.510 8.030 7.145 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.661 7.799 8.187 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.707 9.928 7.437 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.060 10.060 7.609 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.668 9.907 5.992 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.771 7.794 6.924 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.851 7.584 5.415 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.806 6.321 6.669 1.00 0.00 H new ATOM 253 N ILE A 17 3.259 7.506 4.458 1.00 0.00 N ATOM 254 CA ILE A 17 4.644 7.855 4.057 1.00 0.00 C ATOM 255 C ILE A 17 4.707 8.290 2.564 1.00 0.00 C ATOM 256 O ILE A 17 5.771 8.417 1.955 1.00 0.00 O ATOM 257 CB ILE A 17 5.592 6.669 4.369 1.00 0.00 C ATOM 258 CG1 ILE A 17 5.306 6.043 5.751 1.00 0.00 C ATOM 259 CG2 ILE A 17 7.052 7.153 4.355 1.00 0.00 C ATOM 260 CD1 ILE A 17 5.922 4.653 5.967 1.00 0.00 C ATOM 0 H ILE A 17 3.071 6.504 4.424 1.00 0.00 H new ATOM 0 HA ILE A 17 4.979 8.714 4.638 1.00 0.00 H new ATOM 0 HB ILE A 17 5.421 5.914 3.602 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.680 6.715 6.523 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.227 5.972 5.886 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.715 6.316 4.575 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.292 7.557 3.372 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.185 7.929 5.109 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.668 4.294 6.964 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.530 3.961 5.221 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.006 4.716 5.869 1.00 0.00 H new ATOM 272 N ARG A 18 3.538 8.489 1.957 1.00 0.00 N ATOM 273 CA ARG A 18 3.376 8.938 0.566 1.00 0.00 C ATOM 274 C ARG A 18 3.795 10.407 0.444 1.00 0.00 C ATOM 275 O ARG A 18 3.389 11.264 1.225 1.00 0.00 O ATOM 276 CB ARG A 18 1.948 8.670 0.056 1.00 0.00 C ATOM 277 CG ARG A 18 0.826 9.464 0.735 1.00 0.00 C ATOM 278 CD ARG A 18 0.538 10.784 0.011 1.00 0.00 C ATOM 279 NE ARG A 18 -0.443 11.580 0.771 1.00 0.00 N ATOM 280 CZ ARG A 18 -1.763 11.378 0.829 1.00 0.00 C ATOM 281 NH1 ARG A 18 -2.355 10.397 0.163 1.00 0.00 N ATOM 282 NH2 ARG A 18 -2.518 12.170 1.577 1.00 0.00 N ATOM 0 H ARG A 18 2.647 8.339 2.430 1.00 0.00 H new ATOM 0 HA ARG A 18 4.034 8.358 -0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.920 8.883 -1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.736 7.607 0.175 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.081 8.860 0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.102 9.670 1.769 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.462 11.350 -0.109 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.156 10.582 -0.990 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.077 12.366 1.308 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.801 9.767 -0.417 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.365 10.272 0.230 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.091 12.931 2.106 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.526 12.019 1.624 1.00 0.00 H new ATOM 296 N ALA A 19 4.833 10.573 -0.355 1.00 0.00 N ATOM 297 CA ALA A 19 5.405 11.903 -0.632 1.00 0.00 C ATOM 298 C ALA A 19 5.974 11.939 -2.050 1.00 0.00 C ATOM 299 O ALA A 19 5.450 12.654 -2.897 1.00 0.00 O ATOM 300 CB ALA A 19 6.458 12.273 0.420 1.00 0.00 C ATOM 0 H ALA A 19 5.308 9.807 -0.832 1.00 0.00 H new ATOM 0 HA ALA A 19 4.616 12.653 -0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.866 13.258 0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.996 12.288 1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.261 11.536 0.406 1.00 0.00 H new ATOM 306 N PHE A 20 6.990 11.103 -2.295 1.00 0.00 N ATOM 307 CA PHE A 20 7.645 10.963 -3.618 1.00 0.00 C ATOM 308 C PHE A 20 7.929 12.345 -4.248 1.00 0.00 C ATOM 309 O PHE A 20 8.769 13.068 -3.671 1.00 0.00 O ATOM 310 CB PHE A 20 6.799 10.016 -4.500 1.00 0.00 C ATOM 311 CG PHE A 20 7.039 10.127 -6.018 1.00 0.00 C ATOM 312 CD1 PHE A 20 8.241 9.701 -6.566 1.00 0.00 C ATOM 313 CD2 PHE A 20 6.141 10.849 -6.803 1.00 0.00 C ATOM 314 CE1 PHE A 20 8.544 9.993 -7.891 1.00 0.00 C ATOM 315 CE2 PHE A 20 6.451 11.156 -8.122 1.00 0.00 C ATOM 316 CZ PHE A 20 7.653 10.723 -8.670 1.00 0.00 C ATOM 0 H PHE A 20 7.390 10.496 -1.580 1.00 0.00 H new ATOM 0 HA PHE A 20 8.628 10.504 -3.513 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.998 8.989 -4.193 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.745 10.210 -4.302 1.00 0.00 H new ATOM 0 HD1 PHE A 20 8.941 9.142 -5.963 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.199 11.171 -6.383 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.476 9.651 -8.317 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.759 11.730 -8.721 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.894 10.953 -9.697 1.00 0.00 H new TER 326 PHE A 20