USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 272 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 GLY N :NH3+ 134:sc= 0.0293 (180deg=0) USER MOD Single : A 2 SER OG : rot 58:sc= 0.574 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -12.9! C(o=-13!,f=-16!) USER MOD Single : A 29 SER OG : rot -33:sc= 0.263 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 37:sc= 0.914 USER MOD Single : A 33 GLN : amide:sc= -0.41 X(o=-0.41,f=0) USER MOD Single : A 35 GLN : amide:sc=-0.00313 K(o=-0.0031,f=-0.83) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.085 -6.577 -0.303 1.00 0.00 N ATOM 2 CA GLY A 1 -8.962 -7.486 -0.170 1.00 0.00 C ATOM 3 C GLY A 1 -7.669 -6.888 -0.688 1.00 0.00 C ATOM 4 O GLY A 1 -7.677 -6.092 -1.628 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.900 -7.088 -0.698 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.335 -6.195 0.632 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.826 -5.795 -0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.839 -7.756 0.879 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.177 -8.406 -0.713 1.00 0.00 H new ATOM 8 N SER A 2 -6.554 -7.271 -0.075 1.00 0.00 N ATOM 9 CA SER A 2 -5.247 -6.763 -0.475 1.00 0.00 C ATOM 10 C SER A 2 -4.671 -7.590 -1.622 1.00 0.00 C ATOM 11 O SER A 2 -3.483 -7.914 -1.633 1.00 0.00 O ATOM 12 CB SER A 2 -4.284 -6.777 0.713 1.00 0.00 C ATOM 13 OG SER A 2 -3.808 -8.088 0.968 1.00 0.00 O ATOM 0 H SER A 2 -6.529 -7.932 0.701 1.00 0.00 H new ATOM 0 HA SER A 2 -5.373 -5.736 -0.818 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.443 -6.114 0.511 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.789 -6.391 1.599 1.00 0.00 H new ATOM 0 HG SER A 2 -3.361 -8.435 0.168 1.00 0.00 H new ATOM 19 N SER A 3 -5.523 -7.930 -2.584 1.00 0.00 N ATOM 20 CA SER A 3 -5.102 -8.723 -3.733 1.00 0.00 C ATOM 21 C SER A 3 -4.594 -7.824 -4.857 1.00 0.00 C ATOM 22 O SER A 3 -4.962 -6.653 -4.945 1.00 0.00 O ATOM 23 CB SER A 3 -6.261 -9.584 -4.238 1.00 0.00 C ATOM 24 OG SER A 3 -6.567 -10.617 -3.317 1.00 0.00 O ATOM 0 H SER A 3 -6.509 -7.669 -2.590 1.00 0.00 H new ATOM 0 HA SER A 3 -4.287 -9.374 -3.415 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.141 -8.960 -4.395 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.002 -10.018 -5.204 1.00 0.00 H new ATOM 0 HG SER A 3 -7.312 -11.152 -3.662 1.00 0.00 H new ATOM 30 N GLY A 4 -3.746 -8.382 -5.715 1.00 0.00 N ATOM 31 CA GLY A 4 -3.200 -7.618 -6.822 1.00 0.00 C ATOM 32 C GLY A 4 -1.882 -8.178 -7.320 1.00 0.00 C ATOM 33 O GLY A 4 -1.686 -9.394 -7.341 1.00 0.00 O ATOM 0 H GLY A 4 -3.427 -9.350 -5.664 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.919 -7.607 -7.641 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.057 -6.584 -6.510 1.00 0.00 H new ATOM 37 N SER A 5 -0.979 -7.292 -7.723 1.00 0.00 N ATOM 38 CA SER A 5 0.326 -7.705 -8.229 1.00 0.00 C ATOM 39 C SER A 5 1.077 -8.528 -7.187 1.00 0.00 C ATOM 40 O SER A 5 0.782 -8.456 -5.993 1.00 0.00 O ATOM 41 CB SER A 5 1.154 -6.482 -8.624 1.00 0.00 C ATOM 42 OG SER A 5 1.610 -5.783 -7.479 1.00 0.00 O ATOM 0 H SER A 5 -1.126 -6.283 -7.710 1.00 0.00 H new ATOM 0 HA SER A 5 0.166 -8.326 -9.110 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.007 -6.795 -9.226 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.553 -5.817 -9.244 1.00 0.00 H new ATOM 0 HG SER A 5 2.138 -5.006 -7.759 1.00 0.00 H new ATOM 48 N SER A 6 2.050 -9.308 -7.646 1.00 0.00 N ATOM 49 CA SER A 6 2.841 -10.148 -6.756 1.00 0.00 C ATOM 50 C SER A 6 4.178 -9.487 -6.432 1.00 0.00 C ATOM 51 O SER A 6 5.188 -9.753 -7.083 1.00 0.00 O ATOM 52 CB SER A 6 3.078 -11.520 -7.390 1.00 0.00 C ATOM 53 OG SER A 6 3.618 -12.431 -6.448 1.00 0.00 O ATOM 0 H SER A 6 2.309 -9.375 -8.630 1.00 0.00 H new ATOM 0 HA SER A 6 2.284 -10.277 -5.828 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.138 -11.911 -7.781 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.758 -11.421 -8.236 1.00 0.00 H new ATOM 0 HG SER A 6 3.759 -13.301 -6.877 1.00 0.00 H new ATOM 59 N GLY A 7 4.176 -8.623 -5.422 1.00 0.00 N ATOM 60 CA GLY A 7 5.392 -7.937 -5.030 1.00 0.00 C ATOM 61 C GLY A 7 5.536 -6.585 -5.698 1.00 0.00 C ATOM 62 O GLY A 7 5.362 -6.461 -6.909 1.00 0.00 O ATOM 0 H GLY A 7 3.353 -8.386 -4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.399 -7.807 -3.948 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.252 -8.557 -5.282 1.00 0.00 H new ATOM 66 N GLY A 8 5.854 -5.565 -4.905 1.00 0.00 N ATOM 67 CA GLY A 8 6.015 -4.227 -5.445 1.00 0.00 C ATOM 68 C GLY A 8 6.913 -3.359 -4.586 1.00 0.00 C ATOM 69 O GLY A 8 8.134 -3.368 -4.747 1.00 0.00 O ATOM 0 H GLY A 8 6.003 -5.642 -3.899 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.431 -4.292 -6.450 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.037 -3.755 -5.535 1.00 0.00 H new ATOM 73 N LEU A 9 6.309 -2.607 -3.673 1.00 0.00 N ATOM 74 CA LEU A 9 7.062 -1.728 -2.786 1.00 0.00 C ATOM 75 C LEU A 9 8.240 -2.466 -2.158 1.00 0.00 C ATOM 76 O LEU A 9 8.142 -3.634 -1.779 1.00 0.00 O ATOM 77 CB LEU A 9 6.151 -1.173 -1.690 1.00 0.00 C ATOM 78 CG LEU A 9 4.792 -0.644 -2.152 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.983 -0.144 -0.965 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.972 0.463 -3.181 1.00 0.00 C ATOM 0 H LEU A 9 5.300 -2.588 -3.528 1.00 0.00 H new ATOM 0 HA LEU A 9 7.450 -0.901 -3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.982 -1.959 -0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.678 -0.367 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 9 4.245 -1.462 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.019 0.229 -1.312 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.824 -0.962 -0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.525 0.660 -0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.995 0.827 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.539 1.282 -2.739 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.512 0.073 -4.044 1.00 0.00 H new ATOM 92 N PRO A 10 9.381 -1.771 -2.041 1.00 0.00 N ATOM 93 CA PRO A 10 10.599 -2.341 -1.456 1.00 0.00 C ATOM 94 C PRO A 10 10.469 -2.568 0.046 1.00 0.00 C ATOM 95 O PRO A 10 9.518 -2.117 0.686 1.00 0.00 O ATOM 96 CB PRO A 10 11.662 -1.278 -1.746 1.00 0.00 C ATOM 97 CG PRO A 10 10.900 -0.004 -1.874 1.00 0.00 C ATOM 98 CD PRO A 10 9.570 -0.375 -2.471 1.00 0.00 C ATOM 0 HA PRO A 10 10.831 -3.321 -1.872 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.395 -1.222 -0.941 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.210 -1.505 -2.661 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.772 0.474 -0.903 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.429 0.705 -2.511 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.771 0.270 -2.105 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.578 -0.287 -3.557 1.00 0.00 H new ATOM 106 N PRO A 11 11.445 -3.283 0.624 1.00 0.00 N ATOM 107 CA PRO A 11 11.463 -3.585 2.058 1.00 0.00 C ATOM 108 C PRO A 11 11.732 -2.347 2.908 1.00 0.00 C ATOM 109 O PRO A 11 12.850 -1.837 2.941 1.00 0.00 O ATOM 110 CB PRO A 11 12.611 -4.588 2.195 1.00 0.00 C ATOM 111 CG PRO A 11 13.507 -4.298 1.041 1.00 0.00 C ATOM 112 CD PRO A 11 12.609 -3.851 -0.079 1.00 0.00 C ATOM 0 HA PRO A 11 10.503 -3.965 2.407 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.134 -4.464 3.143 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.246 -5.614 2.164 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.231 -3.523 1.294 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.075 -5.184 0.756 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.096 -3.111 -0.714 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.323 -4.684 -0.722 1.00 0.00 H new ATOM 120 N GLY A 12 10.698 -1.871 3.595 1.00 0.00 N ATOM 121 CA GLY A 12 10.844 -0.698 4.436 1.00 0.00 C ATOM 122 C GLY A 12 9.595 0.161 4.456 1.00 0.00 C ATOM 123 O GLY A 12 9.405 0.972 5.362 1.00 0.00 O ATOM 0 H GLY A 12 9.762 -2.277 3.584 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.082 -1.011 5.453 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.685 -0.103 4.081 1.00 0.00 H new ATOM 127 N TRP A 13 8.742 -0.016 3.453 1.00 0.00 N ATOM 128 CA TRP A 13 7.505 0.751 3.358 1.00 0.00 C ATOM 129 C TRP A 13 6.457 0.217 4.329 1.00 0.00 C ATOM 130 O TRP A 13 6.623 -0.860 4.904 1.00 0.00 O ATOM 131 CB TRP A 13 6.962 0.707 1.928 1.00 0.00 C ATOM 132 CG TRP A 13 7.755 1.539 0.966 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.723 1.101 0.108 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.649 2.952 0.767 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.225 2.157 -0.613 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.582 3.304 -0.228 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.855 3.956 1.329 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.742 4.615 -0.669 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.015 5.257 0.892 1.00 0.00 C ATOM 140 CH2 TRP A 13 7.952 5.577 -0.101 1.00 0.00 C ATOM 0 H TRP A 13 8.884 -0.683 2.695 1.00 0.00 H new ATOM 0 HA TRP A 13 7.726 1.785 3.624 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.953 -0.327 1.582 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.928 1.052 1.929 1.00 0.00 H new ATOM 0 HD1 TRP A 13 9.046 0.075 0.011 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.958 2.097 -1.320 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.129 3.719 2.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.464 4.864 -1.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.409 6.040 1.322 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.052 6.603 -0.424 1.00 0.00 H new ATOM 151 N ARG A 14 5.380 0.975 4.506 1.00 0.00 N ATOM 152 CA ARG A 14 4.306 0.577 5.409 1.00 0.00 C ATOM 153 C ARG A 14 3.007 1.297 5.058 1.00 0.00 C ATOM 154 O ARG A 14 2.971 2.524 4.961 1.00 0.00 O ATOM 155 CB ARG A 14 4.693 0.876 6.858 1.00 0.00 C ATOM 156 CG ARG A 14 5.408 -0.275 7.547 1.00 0.00 C ATOM 157 CD ARG A 14 5.675 0.032 9.012 1.00 0.00 C ATOM 158 NE ARG A 14 4.438 0.181 9.774 1.00 0.00 N ATOM 159 CZ ARG A 14 4.389 0.183 11.102 1.00 0.00 C ATOM 160 NH1 ARG A 14 5.501 0.044 11.810 1.00 0.00 N ATOM 161 NH2 ARG A 14 3.225 0.324 11.723 1.00 0.00 N ATOM 0 H ARG A 14 5.228 1.868 4.037 1.00 0.00 H new ATOM 0 HA ARG A 14 4.148 -0.496 5.297 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.335 1.757 6.879 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.794 1.124 7.422 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.804 -1.179 7.468 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.351 -0.476 7.038 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.274 -0.768 9.447 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.261 0.948 9.090 1.00 0.00 H new ATOM 0 HE ARG A 14 3.564 0.289 9.259 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.397 -0.065 11.336 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.460 0.046 12.829 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.368 0.431 11.181 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.188 0.325 12.742 1.00 0.00 H new ATOM 175 N LYS A 15 1.942 0.526 4.869 1.00 0.00 N ATOM 176 CA LYS A 15 0.640 1.089 4.530 1.00 0.00 C ATOM 177 C LYS A 15 -0.143 1.446 5.790 1.00 0.00 C ATOM 178 O LYS A 15 -0.542 0.567 6.554 1.00 0.00 O ATOM 179 CB LYS A 15 -0.162 0.098 3.683 1.00 0.00 C ATOM 180 CG LYS A 15 -1.654 0.384 3.662 1.00 0.00 C ATOM 181 CD LYS A 15 -2.367 -0.455 2.615 1.00 0.00 C ATOM 182 CE LYS A 15 -3.695 0.168 2.214 1.00 0.00 C ATOM 183 NZ LYS A 15 -4.663 0.190 3.345 1.00 0.00 N ATOM 0 H LYS A 15 1.955 -0.491 4.945 1.00 0.00 H new ATOM 0 HA LYS A 15 0.805 2.000 3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.217 0.116 2.661 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.001 -0.909 4.066 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.079 0.179 4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.820 1.442 3.457 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.732 -0.559 1.735 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.537 -1.458 3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.527 1.185 1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.122 -0.392 1.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.555 0.622 3.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.844 -0.783 3.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.267 0.746 4.130 1.00 0.00 H new ATOM 197 N ILE A 16 -0.358 2.740 5.999 1.00 0.00 N ATOM 198 CA ILE A 16 -1.095 3.212 7.164 1.00 0.00 C ATOM 199 C ILE A 16 -2.526 3.589 6.796 1.00 0.00 C ATOM 200 O ILE A 16 -2.815 3.923 5.645 1.00 0.00 O ATOM 201 CB ILE A 16 -0.407 4.429 7.811 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.114 4.276 7.745 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.866 4.595 9.252 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.670 3.315 8.772 1.00 0.00 C ATOM 0 H ILE A 16 -0.032 3.480 5.377 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.111 2.390 7.880 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.689 5.324 7.256 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.394 3.932 6.749 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.576 5.253 7.886 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.370 5.459 9.694 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.945 4.744 9.275 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.611 3.700 9.820 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.753 3.256 8.666 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.421 3.668 9.773 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.236 2.327 8.618 1.00 0.00 H new ATOM 216 N HIS A 17 -3.419 3.534 7.778 1.00 0.00 N ATOM 217 CA HIS A 17 -4.821 3.872 7.557 1.00 0.00 C ATOM 218 C HIS A 17 -5.328 4.821 8.638 1.00 0.00 C ATOM 219 O HIS A 17 -5.522 4.423 9.786 1.00 0.00 O ATOM 220 CB HIS A 17 -5.675 2.603 7.534 1.00 0.00 C ATOM 221 CG HIS A 17 -6.888 2.714 6.662 1.00 0.00 C ATOM 222 ND1 HIS A 17 -7.095 1.917 5.556 1.00 0.00 N ATOM 223 CD2 HIS A 17 -7.962 3.533 6.740 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.243 2.244 4.990 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.790 3.222 5.690 1.00 0.00 N ATOM 0 H HIS A 17 -3.197 3.259 8.735 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.901 4.373 6.592 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.064 1.770 7.188 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -5.989 2.367 8.551 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -8.136 4.291 7.489 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.663 1.789 4.105 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.682 3.672 5.484 1.00 0.00 H new ATOM 233 N ASP A 18 -5.540 6.078 8.263 1.00 0.00 N ATOM 234 CA ASP A 18 -6.024 7.084 9.200 1.00 0.00 C ATOM 235 C ASP A 18 -7.355 7.666 8.733 1.00 0.00 C ATOM 236 O ASP A 18 -7.864 7.303 7.673 1.00 0.00 O ATOM 237 CB ASP A 18 -4.993 8.203 9.360 1.00 0.00 C ATOM 238 CG ASP A 18 -5.211 9.016 10.620 1.00 0.00 C ATOM 239 OD1 ASP A 18 -5.970 10.006 10.563 1.00 0.00 O ATOM 240 OD2 ASP A 18 -4.623 8.663 11.663 1.00 0.00 O ATOM 0 H ASP A 18 -5.384 6.424 7.316 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.177 6.601 10.165 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.992 7.771 9.379 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.039 8.862 8.493 1.00 0.00 H new ATOM 245 N ALA A 19 -7.914 8.569 9.532 1.00 0.00 N ATOM 246 CA ALA A 19 -9.184 9.200 9.201 1.00 0.00 C ATOM 247 C ALA A 19 -9.069 10.031 7.927 1.00 0.00 C ATOM 248 O ALA A 19 -10.011 10.111 7.139 1.00 0.00 O ATOM 249 CB ALA A 19 -9.661 10.068 10.357 1.00 0.00 C ATOM 0 H ALA A 19 -7.506 8.880 10.414 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.917 8.412 9.026 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.611 10.533 10.095 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.792 9.451 11.246 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.922 10.843 10.559 1.00 0.00 H new ATOM 255 N ALA A 20 -7.908 10.647 7.731 1.00 0.00 N ATOM 256 CA ALA A 20 -7.669 11.470 6.552 1.00 0.00 C ATOM 257 C ALA A 20 -7.680 10.626 5.282 1.00 0.00 C ATOM 258 O ALA A 20 -8.288 11.002 4.281 1.00 0.00 O ATOM 259 CB ALA A 20 -6.346 12.211 6.684 1.00 0.00 C ATOM 0 H ALA A 20 -7.118 10.592 8.374 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.476 12.200 6.479 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.181 12.822 5.796 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.374 12.852 7.565 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.534 11.491 6.785 1.00 0.00 H new ATOM 265 N GLY A 21 -7.003 9.483 5.330 1.00 0.00 N ATOM 266 CA GLY A 21 -6.947 8.603 4.177 1.00 0.00 C ATOM 267 C GLY A 21 -5.887 7.529 4.317 1.00 0.00 C ATOM 268 O GLY A 21 -5.682 6.986 5.403 1.00 0.00 O ATOM 0 H GLY A 21 -6.492 9.150 6.148 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.920 8.132 4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.746 9.193 3.283 1.00 0.00 H new ATOM 272 N THR A 22 -5.212 7.218 3.216 1.00 0.00 N ATOM 273 CA THR A 22 -4.170 6.199 3.219 1.00 0.00 C ATOM 274 C THR A 22 -2.924 6.683 2.488 1.00 0.00 C ATOM 275 O THR A 22 -3.008 7.208 1.377 1.00 0.00 O ATOM 276 CB THR A 22 -4.660 4.893 2.565 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.875 4.460 3.186 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.607 3.801 2.683 1.00 0.00 C ATOM 0 H THR A 22 -5.368 7.658 2.309 1.00 0.00 H new ATOM 0 HA THR A 22 -3.922 6.004 4.262 1.00 0.00 H new ATOM 0 HB THR A 22 -4.842 5.088 1.508 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.181 3.630 2.764 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.975 2.888 2.214 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.693 4.122 2.184 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.398 3.609 3.735 1.00 0.00 H new ATOM 286 N TYR A 23 -1.768 6.505 3.117 1.00 0.00 N ATOM 287 CA TYR A 23 -0.503 6.926 2.527 1.00 0.00 C ATOM 288 C TYR A 23 0.574 5.865 2.729 1.00 0.00 C ATOM 289 O TYR A 23 0.410 4.944 3.530 1.00 0.00 O ATOM 290 CB TYR A 23 -0.048 8.254 3.137 1.00 0.00 C ATOM 291 CG TYR A 23 0.190 8.183 4.629 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.407 7.743 5.138 1.00 0.00 C ATOM 293 CD2 TYR A 23 -0.800 8.556 5.529 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.628 7.677 6.499 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.586 8.495 6.893 1.00 0.00 C ATOM 296 CZ TYR A 23 0.630 8.054 7.373 1.00 0.00 C ATOM 297 OH TYR A 23 0.846 7.989 8.730 1.00 0.00 O ATOM 0 H TYR A 23 -1.681 6.072 4.036 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.658 7.060 1.456 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.871 8.575 2.646 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.801 9.015 2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.192 7.448 4.457 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.754 8.900 5.156 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.579 7.332 6.878 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.366 8.791 7.579 1.00 0.00 H new ATOM 0 HH TYR A 23 0.043 8.291 9.204 1.00 0.00 H new ATOM 307 N TYR A 24 1.674 6.001 1.998 1.00 0.00 N ATOM 308 CA TYR A 24 2.778 5.054 2.095 1.00 0.00 C ATOM 309 C TYR A 24 3.993 5.699 2.754 1.00 0.00 C ATOM 310 O TYR A 24 4.531 6.688 2.256 1.00 0.00 O ATOM 311 CB TYR A 24 3.153 4.533 0.707 1.00 0.00 C ATOM 312 CG TYR A 24 2.092 3.656 0.082 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.036 4.209 -0.631 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.146 2.272 0.204 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.064 3.412 -1.203 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.179 1.467 -0.366 1.00 0.00 C ATOM 317 CZ TYR A 24 0.140 2.041 -1.068 1.00 0.00 C ATOM 318 OH TYR A 24 -0.826 1.243 -1.637 1.00 0.00 O ATOM 0 H TYR A 24 1.825 6.758 1.331 1.00 0.00 H new ATOM 0 HA TYR A 24 2.453 4.218 2.714 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.345 5.381 0.050 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.083 3.969 0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.974 5.282 -0.740 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.958 1.819 0.754 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.751 3.859 -1.753 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.236 0.394 -0.262 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.625 0.302 -1.450 1.00 0.00 H new ATOM 328 N TRP A 25 4.421 5.130 3.876 1.00 0.00 N ATOM 329 CA TRP A 25 5.573 5.648 4.604 1.00 0.00 C ATOM 330 C TRP A 25 6.772 4.716 4.461 1.00 0.00 C ATOM 331 O TRP A 25 6.675 3.520 4.731 1.00 0.00 O ATOM 332 CB TRP A 25 5.227 5.831 6.083 1.00 0.00 C ATOM 333 CG TRP A 25 6.407 5.668 6.993 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.602 6.324 6.912 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.505 4.789 8.120 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.437 5.906 7.921 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.788 4.966 8.675 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.635 3.872 8.714 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.217 4.258 9.795 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.063 3.170 9.824 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.345 3.367 10.357 1.00 0.00 C ATOM 0 H TRP A 25 3.987 4.310 4.301 1.00 0.00 H new ATOM 0 HA TRP A 25 5.836 6.616 4.177 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.799 6.823 6.229 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.460 5.109 6.362 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.854 7.062 6.165 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.387 6.242 8.082 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.645 3.715 8.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.205 4.408 10.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.399 2.457 10.289 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.649 2.805 11.227 1.00 0.00 H new ATOM 352 N HIS A 26 7.901 5.274 4.034 1.00 0.00 N ATOM 353 CA HIS A 26 9.119 4.492 3.855 1.00 0.00 C ATOM 354 C HIS A 26 10.019 4.599 5.083 1.00 0.00 C ATOM 355 O HIS A 26 10.337 5.698 5.538 1.00 0.00 O ATOM 356 CB HIS A 26 9.874 4.963 2.612 1.00 0.00 C ATOM 357 CG HIS A 26 10.652 3.876 1.936 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.512 4.108 0.883 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.697 2.543 2.170 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.050 2.965 0.497 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.573 2.000 1.262 1.00 0.00 N ATOM 0 H HIS A 26 7.997 6.263 3.806 1.00 0.00 H new ATOM 0 HA HIS A 26 8.835 3.448 3.725 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.162 5.384 1.902 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.556 5.765 2.893 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.147 2.007 2.929 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.760 2.841 -0.308 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.816 1.012 1.190 1.00 0.00 H new ATOM 369 N VAL A 27 10.424 3.450 5.615 1.00 0.00 N ATOM 370 CA VAL A 27 11.287 3.415 6.791 1.00 0.00 C ATOM 371 C VAL A 27 12.680 3.942 6.466 1.00 0.00 C ATOM 372 O VAL A 27 13.194 4.852 7.117 1.00 0.00 O ATOM 373 CB VAL A 27 11.408 1.987 7.355 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.743 1.804 8.061 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.252 1.686 8.295 1.00 0.00 C ATOM 0 H VAL A 27 10.169 2.532 5.251 1.00 0.00 H new ATOM 0 HA VAL A 27 10.826 4.056 7.542 1.00 0.00 H new ATOM 0 HB VAL A 27 11.363 1.282 6.525 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.811 0.789 8.453 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.555 1.975 7.354 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.821 2.516 8.882 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.354 0.673 8.684 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.262 2.395 9.123 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.310 1.774 7.753 1.00 0.00 H new ATOM 385 N PRO A 28 13.306 3.360 5.433 1.00 0.00 N ATOM 386 CA PRO A 28 14.649 3.754 4.996 1.00 0.00 C ATOM 387 C PRO A 28 14.665 5.137 4.353 1.00 0.00 C ATOM 388 O PRO A 28 15.463 5.996 4.727 1.00 0.00 O ATOM 389 CB PRO A 28 15.018 2.682 3.969 1.00 0.00 C ATOM 390 CG PRO A 28 13.712 2.183 3.457 1.00 0.00 C ATOM 391 CD PRO A 28 12.753 2.269 4.612 1.00 0.00 C ATOM 0 HA PRO A 28 15.347 3.820 5.831 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.626 3.097 3.165 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.597 1.879 4.425 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.366 2.786 2.617 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.800 1.157 3.098 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.740 2.492 4.277 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.707 1.332 5.167 1.00 0.00 H new ATOM 399 N SER A 29 13.780 5.343 3.384 1.00 0.00 N ATOM 400 CA SER A 29 13.695 6.621 2.685 1.00 0.00 C ATOM 401 C SER A 29 12.981 7.662 3.542 1.00 0.00 C ATOM 402 O SER A 29 12.844 8.819 3.148 1.00 0.00 O ATOM 403 CB SER A 29 12.962 6.451 1.353 1.00 0.00 C ATOM 404 OG SER A 29 13.079 7.616 0.555 1.00 0.00 O ATOM 0 H SER A 29 13.111 4.642 3.064 1.00 0.00 H new ATOM 0 HA SER A 29 14.710 6.969 2.491 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.371 5.596 0.816 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.909 6.237 1.538 1.00 0.00 H new ATOM 0 HG SER A 29 13.105 8.407 1.133 1.00 0.00 H new ATOM 410 N GLY A 30 12.528 7.240 4.719 1.00 0.00 N ATOM 411 CA GLY A 30 11.833 8.147 5.614 1.00 0.00 C ATOM 412 C GLY A 30 10.983 9.159 4.870 1.00 0.00 C ATOM 413 O GLY A 30 10.831 10.298 5.313 1.00 0.00 O ATOM 0 H GLY A 30 12.630 6.287 5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.200 7.572 6.289 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.562 8.673 6.231 1.00 0.00 H new ATOM 417 N SER A 31 10.429 8.744 3.735 1.00 0.00 N ATOM 418 CA SER A 31 9.595 9.624 2.925 1.00 0.00 C ATOM 419 C SER A 31 8.138 9.173 2.959 1.00 0.00 C ATOM 420 O SER A 31 7.842 8.001 3.194 1.00 0.00 O ATOM 421 CB SER A 31 10.099 9.652 1.481 1.00 0.00 C ATOM 422 OG SER A 31 9.647 10.813 0.805 1.00 0.00 O ATOM 0 H SER A 31 10.543 7.804 3.356 1.00 0.00 H new ATOM 0 HA SER A 31 9.656 10.629 3.343 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.189 9.623 1.472 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.753 8.763 0.954 1.00 0.00 H new ATOM 0 HG SER A 31 9.984 10.808 -0.115 1.00 0.00 H new ATOM 428 N THR A 32 7.228 10.113 2.722 1.00 0.00 N ATOM 429 CA THR A 32 5.802 9.815 2.725 1.00 0.00 C ATOM 430 C THR A 32 5.107 10.436 1.519 1.00 0.00 C ATOM 431 O THR A 32 4.965 11.656 1.434 1.00 0.00 O ATOM 432 CB THR A 32 5.125 10.325 4.012 1.00 0.00 C ATOM 433 OG1 THR A 32 5.245 11.750 4.098 1.00 0.00 O ATOM 434 CG2 THR A 32 5.748 9.683 5.242 1.00 0.00 C ATOM 0 H THR A 32 7.454 11.088 2.525 1.00 0.00 H new ATOM 0 HA THR A 32 5.706 8.730 2.677 1.00 0.00 H new ATOM 0 HB THR A 32 4.070 10.052 3.974 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.169 12.139 3.202 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.254 10.058 6.138 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.628 8.601 5.188 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.809 9.929 5.283 1.00 0.00 H new ATOM 442 N GLN A 33 4.677 9.590 0.589 1.00 0.00 N ATOM 443 CA GLN A 33 3.997 10.058 -0.613 1.00 0.00 C ATOM 444 C GLN A 33 2.539 9.611 -0.622 1.00 0.00 C ATOM 445 O GLN A 33 2.156 8.694 0.104 1.00 0.00 O ATOM 446 CB GLN A 33 4.709 9.537 -1.863 1.00 0.00 C ATOM 447 CG GLN A 33 6.183 9.904 -1.920 1.00 0.00 C ATOM 448 CD GLN A 33 6.804 9.618 -3.273 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.654 10.370 -3.750 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.381 8.527 -3.900 1.00 0.00 N ATOM 0 H GLN A 33 4.787 8.577 0.644 1.00 0.00 H new ATOM 0 HA GLN A 33 4.025 11.148 -0.615 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.611 8.452 -1.901 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.210 9.933 -2.747 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.299 10.963 -1.688 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.722 9.348 -1.152 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.675 7.932 -3.468 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.763 8.284 -4.814 1.00 0.00 H new ATOM 459 N TRP A 34 1.730 10.267 -1.447 1.00 0.00 N ATOM 460 CA TRP A 34 0.313 9.937 -1.550 1.00 0.00 C ATOM 461 C TRP A 34 0.099 8.733 -2.458 1.00 0.00 C ATOM 462 O TRP A 34 -0.782 7.908 -2.213 1.00 0.00 O ATOM 463 CB TRP A 34 -0.474 11.138 -2.079 1.00 0.00 C ATOM 464 CG TRP A 34 -0.424 12.328 -1.170 1.00 0.00 C ATOM 465 CD1 TRP A 34 0.165 13.533 -1.428 1.00 0.00 C ATOM 466 CD2 TRP A 34 -0.983 12.426 0.145 1.00 0.00 C ATOM 467 NE1 TRP A 34 0.004 14.374 -0.354 1.00 0.00 N ATOM 468 CE2 TRP A 34 -0.698 13.720 0.624 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.701 11.549 0.963 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.102 14.153 1.884 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -2.102 11.981 2.213 1.00 0.00 C ATOM 472 CH2 TRP A 34 -1.802 13.273 2.663 1.00 0.00 C ATOM 0 H TRP A 34 2.031 11.030 -2.054 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.049 9.685 -0.553 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.081 11.419 -3.056 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.514 10.846 -2.226 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.681 13.787 -2.342 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.351 15.331 -0.294 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.938 10.551 0.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.871 15.148 2.234 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.656 11.311 2.854 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.130 13.581 3.645 1.00 0.00 H new ATOM 483 N GLN A 35 0.908 8.636 -3.508 1.00 0.00 N ATOM 484 CA GLN A 35 0.805 7.532 -4.453 1.00 0.00 C ATOM 485 C GLN A 35 1.627 6.335 -3.985 1.00 0.00 C ATOM 486 O GLN A 35 2.189 6.348 -2.889 1.00 0.00 O ATOM 487 CB GLN A 35 1.273 7.974 -5.841 1.00 0.00 C ATOM 488 CG GLN A 35 0.483 9.145 -6.404 1.00 0.00 C ATOM 489 CD GLN A 35 1.213 9.854 -7.528 1.00 0.00 C ATOM 490 OE1 GLN A 35 2.212 9.355 -8.047 1.00 0.00 O ATOM 491 NE2 GLN A 35 0.717 11.026 -7.909 1.00 0.00 N ATOM 0 H GLN A 35 1.642 9.310 -3.725 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.242 7.232 -4.508 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.327 8.248 -5.790 1.00 0.00 H new ATOM 0 HB3 GLN A 35 1.196 7.131 -6.527 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.479 8.787 -6.770 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.276 9.856 -5.605 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.113 11.402 -7.451 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.166 11.550 -8.660 1.00 0.00 H new ATOM 500 N ARG A 36 1.693 5.304 -4.820 1.00 0.00 N ATOM 501 CA ARG A 36 2.445 4.100 -4.490 1.00 0.00 C ATOM 502 C ARG A 36 3.895 4.222 -4.948 1.00 0.00 C ATOM 503 O ARG A 36 4.185 4.392 -6.133 1.00 0.00 O ATOM 504 CB ARG A 36 1.795 2.874 -5.137 1.00 0.00 C ATOM 505 CG ARG A 36 2.388 1.555 -4.671 1.00 0.00 C ATOM 506 CD ARG A 36 1.650 0.370 -5.274 1.00 0.00 C ATOM 507 NE ARG A 36 2.197 -0.013 -6.573 1.00 0.00 N ATOM 508 CZ ARG A 36 1.835 0.553 -7.718 1.00 0.00 C ATOM 509 NH1 ARG A 36 0.931 1.523 -7.725 1.00 0.00 N ATOM 510 NH2 ARG A 36 2.378 0.150 -8.859 1.00 0.00 N ATOM 0 H ARG A 36 1.234 5.278 -5.731 1.00 0.00 H new ATOM 0 HA ARG A 36 2.434 3.980 -3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.727 2.881 -4.917 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.898 2.947 -6.220 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.441 1.509 -4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.343 1.498 -3.583 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.708 -0.478 -4.592 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.594 0.618 -5.384 1.00 0.00 H new ATOM 0 HE ARG A 36 2.895 -0.756 -6.602 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.512 1.836 -6.849 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.655 1.956 -8.606 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.074 -0.595 -8.857 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.099 0.585 -9.738 1.00 0.00 H new ATOM 524 N PRO A 37 4.828 4.133 -3.990 1.00 0.00 N ATOM 525 CA PRO A 37 6.264 4.231 -4.270 1.00 0.00 C ATOM 526 C PRO A 37 6.790 3.018 -5.031 1.00 0.00 C ATOM 527 O PRO A 37 6.194 1.940 -4.991 1.00 0.00 O ATOM 528 CB PRO A 37 6.894 4.302 -2.877 1.00 0.00 C ATOM 529 CG PRO A 37 5.911 3.629 -1.983 1.00 0.00 C ATOM 530 CD PRO A 37 4.554 3.929 -2.557 1.00 0.00 C ATOM 0 HA PRO A 37 6.498 5.087 -4.902 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.860 3.798 -2.853 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.065 5.334 -2.572 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.090 2.554 -1.946 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.994 4.002 -0.962 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.858 3.106 -2.394 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.112 4.815 -2.102 1.00 0.00 H new ATOM 538 N THR A 38 7.909 3.200 -5.725 1.00 0.00 N ATOM 539 CA THR A 38 8.515 2.121 -6.495 1.00 0.00 C ATOM 540 C THR A 38 10.013 2.033 -6.233 1.00 0.00 C ATOM 541 O THR A 38 10.674 3.046 -6.006 1.00 0.00 O ATOM 542 CB THR A 38 8.278 2.309 -8.005 1.00 0.00 C ATOM 543 OG1 THR A 38 8.710 3.613 -8.411 1.00 0.00 O ATOM 544 CG2 THR A 38 6.808 2.125 -8.350 1.00 0.00 C ATOM 0 H THR A 38 8.414 4.085 -5.770 1.00 0.00 H new ATOM 0 HA THR A 38 8.039 1.195 -6.173 1.00 0.00 H new ATOM 0 HB THR A 38 8.856 1.554 -8.537 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.557 3.723 -9.373 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.666 2.263 -9.422 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.491 1.121 -8.068 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.212 2.859 -7.808 1.00 0.00 H new ATOM 552 N TRP A 39 10.545 0.817 -6.268 1.00 0.00 N ATOM 553 CA TRP A 39 11.968 0.597 -6.037 1.00 0.00 C ATOM 554 C TRP A 39 12.689 0.277 -7.340 1.00 0.00 C ATOM 555 O TRP A 39 13.913 0.141 -7.368 1.00 0.00 O ATOM 556 CB TRP A 39 12.172 -0.539 -5.033 1.00 0.00 C ATOM 557 CG TRP A 39 11.934 -1.898 -5.619 1.00 0.00 C ATOM 558 CD1 TRP A 39 11.207 -2.193 -6.736 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.422 -3.147 -5.114 1.00 0.00 C ATOM 560 NE1 TRP A 39 11.213 -3.550 -6.957 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.952 -4.156 -5.977 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.211 -3.509 -4.020 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.247 -5.502 -5.777 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.502 -4.845 -3.822 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.021 -5.829 -4.696 1.00 0.00 C ATOM 0 H TRP A 39 10.012 -0.033 -6.454 1.00 0.00 H new ATOM 0 HA TRP A 39 12.390 1.515 -5.628 1.00 0.00 H new ATOM 0 HB2 TRP A 39 13.189 -0.492 -4.643 1.00 0.00 H new ATOM 0 HB3 TRP A 39 11.500 -0.393 -4.188 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.701 -1.467 -7.355 1.00 0.00 H new ATOM 0 HE1 TRP A 39 10.743 -4.028 -7.726 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.587 -2.758 -3.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 11.878 -6.261 -6.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 14.111 -5.136 -2.979 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.265 -6.865 -4.513 1.00 0.00 H new TER 576 TRP A 39