USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 506 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 13 TYR OH : rot -130:sc= -0.662 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.365 K(o=-1,f=-2.6) USER MOD Single : A 1 MET CE :methyl -162:sc= -0.0557 (180deg=-0.463) USER MOD Single : A 1 MET N :NH3+ -171:sc= 0 (180deg=-0.0554) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00713 K(o=-0.0071,f=-1.9) USER MOD Single : A 19 GLN : amide:sc= -0.0186 K(o=-0.019,f=-1.4!) USER MOD Single : A 24 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0572) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 140:sc= -0.424 (180deg=-1.15) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.608 K(o=-0.61,f=-5.8!) USER MOD Single : A 46 ASN : amide:sc= -0.12 K(o=-0.12,f=-2!) USER MOD Single : A 48 THR OG1 : rot -2:sc= -0.399 USER MOD Single : A 50 TYR OH : rot 180:sc=-0.00855 USER MOD Single : A 53 SER OG : rot 61:sc= -1.34! USER MOD Single : A 54 ASN : amide:sc= -0.468 K(o=-0.47,f=-5.8!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.939 -17.401 -7.639 1.00 0.00 N ATOM 2 CA MET A 1 -2.623 -16.097 -7.425 1.00 0.00 C ATOM 3 C MET A 1 -1.679 -14.930 -7.689 1.00 0.00 C ATOM 4 O MET A 1 -0.982 -14.466 -6.787 1.00 0.00 O ATOM 5 CB MET A 1 -3.139 -16.042 -5.985 1.00 0.00 C ATOM 6 CG MET A 1 -4.314 -16.968 -5.721 1.00 0.00 C ATOM 7 SD MET A 1 -4.913 -16.860 -4.023 1.00 0.00 S ATOM 8 CE MET A 1 -3.515 -17.534 -3.128 1.00 0.00 C ATOM 0 H1 MET A 1 -2.638 -18.170 -7.602 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.474 -17.400 -8.569 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.226 -17.545 -6.895 1.00 0.00 H new ATOM 0 HA MET A 1 -3.455 -16.013 -8.124 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.325 -16.300 -5.307 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.435 -15.019 -5.753 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.126 -16.723 -6.405 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.017 -17.995 -5.933 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.832 -17.832 -2.129 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.127 -18.403 -3.660 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.734 -16.778 -3.050 1.00 0.00 H new ATOM 20 N THR A 2 -1.663 -14.456 -8.930 1.00 0.00 N ATOM 21 CA THR A 2 -0.805 -13.338 -9.310 1.00 0.00 C ATOM 22 C THR A 2 -1.510 -11.991 -9.118 1.00 0.00 C ATOM 23 O THR A 2 -0.931 -10.942 -9.400 1.00 0.00 O ATOM 24 CB THR A 2 -0.361 -13.484 -10.765 1.00 0.00 C ATOM 25 OG1 THR A 2 -1.480 -13.477 -11.633 1.00 0.00 O ATOM 26 CG2 THR A 2 0.416 -14.756 -11.030 1.00 0.00 C ATOM 0 H THR A 2 -2.233 -14.828 -9.690 1.00 0.00 H new ATOM 0 HA THR A 2 0.068 -13.358 -8.657 1.00 0.00 H new ATOM 0 HB THR A 2 0.292 -12.632 -10.954 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.176 -13.570 -12.560 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.700 -14.796 -12.081 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.313 -14.770 -10.411 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.205 -15.619 -10.789 1.00 0.00 H new ATOM 34 N GLU A 3 -2.756 -12.017 -8.642 1.00 0.00 N ATOM 35 CA GLU A 3 -3.512 -10.789 -8.429 1.00 0.00 C ATOM 36 C GLU A 3 -2.892 -9.953 -7.320 1.00 0.00 C ATOM 37 O GLU A 3 -2.929 -8.723 -7.355 1.00 0.00 O ATOM 38 CB GLU A 3 -4.968 -11.112 -8.083 1.00 0.00 C ATOM 39 CG GLU A 3 -5.754 -11.702 -9.241 1.00 0.00 C ATOM 40 CD GLU A 3 -5.915 -10.727 -10.390 1.00 0.00 C ATOM 41 OE1 GLU A 3 -6.473 -9.632 -10.166 1.00 0.00 O ATOM 42 OE2 GLU A 3 -5.484 -11.058 -11.515 1.00 0.00 O ATOM 0 H GLU A 3 -3.258 -12.871 -8.399 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.484 -10.213 -9.354 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.987 -11.813 -7.248 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.463 -10.201 -7.746 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.249 -12.600 -9.598 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.739 -12.009 -8.889 1.00 0.00 H new ATOM 50 N GLU A 4 -2.323 -10.631 -6.337 1.00 0.00 N ATOM 51 CA GLU A 4 -1.693 -9.960 -5.207 1.00 0.00 C ATOM 52 C GLU A 4 -0.335 -9.392 -5.594 1.00 0.00 C ATOM 53 O GLU A 4 0.451 -10.035 -6.287 1.00 0.00 O ATOM 54 CB GLU A 4 -1.535 -10.925 -4.031 1.00 0.00 C ATOM 55 CG GLU A 4 -2.850 -11.295 -3.362 1.00 0.00 C ATOM 56 CD GLU A 4 -2.665 -12.288 -2.232 1.00 0.00 C ATOM 57 OE1 GLU A 4 -2.669 -13.506 -2.505 1.00 0.00 O ATOM 58 OE2 GLU A 4 -2.515 -11.847 -1.072 1.00 0.00 O ATOM 0 H GLU A 4 -2.283 -11.649 -6.297 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.340 -9.135 -4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.048 -11.835 -4.382 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.874 -10.475 -3.290 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.324 -10.393 -2.975 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.526 -11.717 -4.105 1.00 0.00 H new ATOM 66 N VAL A 5 -0.076 -8.177 -5.135 1.00 0.00 N ATOM 67 CA VAL A 5 1.180 -7.497 -5.414 1.00 0.00 C ATOM 68 C VAL A 5 1.974 -7.294 -4.128 1.00 0.00 C ATOM 69 O VAL A 5 1.438 -6.800 -3.140 1.00 0.00 O ATOM 70 CB VAL A 5 0.924 -6.124 -6.069 1.00 0.00 C ATOM 71 CG1 VAL A 5 2.234 -5.426 -6.406 1.00 0.00 C ATOM 72 CG2 VAL A 5 0.058 -6.275 -7.310 1.00 0.00 C ATOM 0 H VAL A 5 -0.725 -7.638 -4.563 1.00 0.00 H new ATOM 0 HA VAL A 5 1.751 -8.122 -6.100 1.00 0.00 H new ATOM 0 HB VAL A 5 0.389 -5.502 -5.351 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.024 -4.461 -6.866 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.811 -5.275 -5.494 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.806 -6.042 -7.100 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.111 -5.295 -7.757 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.562 -6.920 -8.029 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.899 -6.718 -7.034 1.00 0.00 H new ATOM 82 N ILE A 6 3.249 -7.674 -4.143 1.00 0.00 N ATOM 83 CA ILE A 6 4.098 -7.520 -2.966 1.00 0.00 C ATOM 84 C ILE A 6 5.089 -6.375 -3.144 1.00 0.00 C ATOM 85 O ILE A 6 5.955 -6.422 -4.017 1.00 0.00 O ATOM 86 CB ILE A 6 4.886 -8.807 -2.646 1.00 0.00 C ATOM 87 CG1 ILE A 6 3.964 -10.034 -2.706 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.550 -8.683 -1.279 1.00 0.00 C ATOM 89 CD1 ILE A 6 4.602 -11.319 -2.205 1.00 0.00 C ATOM 0 H ILE A 6 3.714 -8.088 -4.951 1.00 0.00 H new ATOM 0 HA ILE A 6 3.426 -7.301 -2.136 1.00 0.00 H new ATOM 0 HB ILE A 6 5.665 -8.942 -3.396 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.070 -9.832 -2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.640 -10.180 -3.736 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.105 -9.595 -1.060 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.234 -7.834 -1.282 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.787 -8.530 -0.516 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.884 -12.136 -2.282 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.479 -11.549 -2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.901 -11.195 -1.164 1.00 0.00 H new ATOM 101 N VAL A 7 4.967 -5.349 -2.304 1.00 0.00 N ATOM 102 CA VAL A 7 5.864 -4.201 -2.369 1.00 0.00 C ATOM 103 C VAL A 7 6.414 -3.851 -0.989 1.00 0.00 C ATOM 104 O VAL A 7 5.853 -4.248 0.033 1.00 0.00 O ATOM 105 CB VAL A 7 5.163 -2.958 -2.964 1.00 0.00 C ATOM 106 CG1 VAL A 7 4.704 -3.224 -4.393 1.00 0.00 C ATOM 107 CG2 VAL A 7 3.993 -2.521 -2.093 1.00 0.00 C ATOM 0 H VAL A 7 4.258 -5.291 -1.573 1.00 0.00 H new ATOM 0 HA VAL A 7 6.687 -4.487 -3.024 1.00 0.00 H new ATOM 0 HB VAL A 7 5.888 -2.144 -2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.214 -2.335 -4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.567 -3.469 -5.012 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.003 -4.058 -4.401 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.518 -1.645 -2.535 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.267 -3.332 -2.025 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.355 -2.273 -1.095 1.00 0.00 H new ATOM 117 N ILE A 8 7.509 -3.100 -0.969 1.00 0.00 N ATOM 118 CA ILE A 8 8.129 -2.688 0.283 1.00 0.00 C ATOM 119 C ILE A 8 8.218 -1.170 0.368 1.00 0.00 C ATOM 120 O ILE A 8 8.747 -0.516 -0.531 1.00 0.00 O ATOM 121 CB ILE A 8 9.545 -3.280 0.448 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.526 -4.788 0.169 1.00 0.00 C ATOM 123 CG2 ILE A 8 10.086 -2.986 1.846 1.00 0.00 C ATOM 124 CD1 ILE A 8 10.860 -5.472 0.391 1.00 0.00 C ATOM 0 H ILE A 8 7.985 -2.764 -1.806 1.00 0.00 H new ATOM 0 HA ILE A 8 7.496 -3.068 1.085 1.00 0.00 H new ATOM 0 HB ILE A 8 10.210 -2.809 -0.276 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.778 -5.256 0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.212 -4.953 -0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.085 -3.410 1.946 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.132 -1.908 1.999 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.427 -3.430 2.592 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.764 -6.536 0.173 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.608 -5.032 -0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.168 -5.341 1.428 1.00 0.00 H new ATOM 136 N ALA A 9 7.693 -0.617 1.454 1.00 0.00 N ATOM 137 CA ALA A 9 7.708 0.823 1.661 1.00 0.00 C ATOM 138 C ALA A 9 9.097 1.300 2.075 1.00 0.00 C ATOM 139 O ALA A 9 9.819 0.598 2.784 1.00 0.00 O ATOM 140 CB ALA A 9 6.663 1.211 2.702 1.00 0.00 C ATOM 0 H ALA A 9 7.251 -1.146 2.206 1.00 0.00 H new ATOM 0 HA ALA A 9 7.459 1.313 0.720 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.681 2.291 2.851 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.675 0.909 2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.885 0.711 3.645 1.00 0.00 H new ATOM 146 N LYS A 10 9.464 2.496 1.621 1.00 0.00 N ATOM 147 CA LYS A 10 10.769 3.074 1.938 1.00 0.00 C ATOM 148 C LYS A 10 10.634 4.266 2.887 1.00 0.00 C ATOM 149 O LYS A 10 11.562 4.587 3.627 1.00 0.00 O ATOM 150 CB LYS A 10 11.492 3.503 0.660 1.00 0.00 C ATOM 151 CG LYS A 10 11.844 2.350 -0.267 1.00 0.00 C ATOM 152 CD LYS A 10 12.559 2.843 -1.517 1.00 0.00 C ATOM 153 CE LYS A 10 12.910 1.701 -2.460 1.00 0.00 C ATOM 154 NZ LYS A 10 13.497 2.196 -3.738 1.00 0.00 N ATOM 0 H LYS A 10 8.876 3.085 1.032 1.00 0.00 H new ATOM 0 HA LYS A 10 11.357 2.305 2.438 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.864 4.212 0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.407 4.030 0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.479 1.638 0.260 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.936 1.819 -0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.926 3.561 -2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.469 3.369 -1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.617 1.031 -1.971 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.014 1.118 -2.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.722 1.388 -4.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.813 2.815 -4.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.366 2.731 -3.537 1.00 0.00 H new ATOM 168 N TRP A 11 9.475 4.912 2.857 1.00 0.00 N ATOM 169 CA TRP A 11 9.212 6.068 3.716 1.00 0.00 C ATOM 170 C TRP A 11 7.846 5.936 4.380 1.00 0.00 C ATOM 171 O TRP A 11 6.872 5.528 3.747 1.00 0.00 O ATOM 172 CB TRP A 11 9.269 7.374 2.916 1.00 0.00 C ATOM 173 CG TRP A 11 10.638 7.732 2.423 1.00 0.00 C ATOM 174 CD1 TRP A 11 11.693 8.165 3.177 1.00 0.00 C ATOM 175 CD2 TRP A 11 11.092 7.700 1.065 1.00 0.00 C ATOM 176 NE1 TRP A 11 12.785 8.402 2.372 1.00 0.00 N ATOM 177 CE2 TRP A 11 12.449 8.126 1.072 1.00 0.00 C ATOM 178 CE3 TRP A 11 10.490 7.350 -0.171 1.00 0.00 C ATOM 179 CZ2 TRP A 11 13.216 8.214 -0.112 1.00 0.00 C ATOM 180 CZ3 TRP A 11 11.250 7.438 -1.344 1.00 0.00 C ATOM 181 CH2 TRP A 11 12.602 7.867 -1.307 1.00 0.00 C ATOM 0 H TRP A 11 8.698 4.657 2.247 1.00 0.00 H new ATOM 0 HA TRP A 11 9.986 6.095 4.483 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.597 7.294 2.062 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.896 8.186 3.540 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.673 8.301 4.248 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.696 8.730 2.691 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.462 7.021 -0.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 14.245 8.540 -0.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.801 7.176 -2.290 1.00 0.00 H new ATOM 0 HH2 TRP A 11 13.164 7.925 -2.227 1.00 0.00 H new ATOM 192 N ASP A 12 7.785 6.272 5.663 1.00 0.00 N ATOM 193 CA ASP A 12 6.545 6.177 6.425 1.00 0.00 C ATOM 194 C ASP A 12 5.463 7.091 5.855 1.00 0.00 C ATOM 195 O ASP A 12 5.642 8.304 5.764 1.00 0.00 O ATOM 196 CB ASP A 12 6.804 6.520 7.892 1.00 0.00 C ATOM 197 CG ASP A 12 5.631 6.166 8.785 1.00 0.00 C ATOM 198 OD1 ASP A 12 4.506 6.029 8.259 1.00 0.00 O ATOM 199 OD2 ASP A 12 5.838 6.026 10.009 1.00 0.00 O ATOM 0 H ASP A 12 8.582 6.614 6.199 1.00 0.00 H new ATOM 0 HA ASP A 12 6.186 5.151 6.351 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.692 5.988 8.235 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.016 7.585 7.981 1.00 0.00 H new ATOM 205 N TYR A 13 4.333 6.492 5.483 1.00 0.00 N ATOM 206 CA TYR A 13 3.210 7.245 4.929 1.00 0.00 C ATOM 207 C TYR A 13 1.927 6.936 5.692 1.00 0.00 C ATOM 208 O TYR A 13 1.646 5.781 6.011 1.00 0.00 O ATOM 209 CB TYR A 13 3.018 6.918 3.444 1.00 0.00 C ATOM 210 CG TYR A 13 1.850 7.639 2.799 1.00 0.00 C ATOM 211 CD1 TYR A 13 0.539 7.105 2.843 1.00 0.00 C ATOM 212 CD2 TYR A 13 2.047 8.865 2.131 1.00 0.00 C ATOM 213 CE1 TYR A 13 -0.535 7.779 2.240 1.00 0.00 C ATOM 214 CE2 TYR A 13 0.979 9.541 1.527 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.309 8.996 1.583 1.00 0.00 C ATOM 216 OH TYR A 13 -1.358 9.667 0.982 1.00 0.00 O ATOM 0 H TYR A 13 4.171 5.488 5.555 1.00 0.00 H new ATOM 0 HA TYR A 13 3.436 8.306 5.031 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.931 7.173 2.906 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.873 5.843 3.335 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.363 6.166 3.347 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.039 9.290 2.084 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.530 7.362 2.282 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.149 10.479 1.020 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.110 9.907 0.065 1.00 0.00 H new ATOM 226 N THR A 14 1.151 7.973 5.972 1.00 0.00 N ATOM 227 CA THR A 14 -0.107 7.811 6.687 1.00 0.00 C ATOM 228 C THR A 14 -1.287 7.969 5.736 1.00 0.00 C ATOM 229 O THR A 14 -1.294 8.856 4.882 1.00 0.00 O ATOM 230 CB THR A 14 -0.205 8.829 7.825 1.00 0.00 C ATOM 231 OG1 THR A 14 0.885 8.685 8.718 1.00 0.00 O ATOM 232 CG2 THR A 14 -1.479 8.708 8.634 1.00 0.00 C ATOM 0 H THR A 14 1.370 8.935 5.715 1.00 0.00 H new ATOM 0 HA THR A 14 -0.136 6.807 7.111 1.00 0.00 H new ATOM 0 HB THR A 14 -0.196 9.805 7.340 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.807 9.345 9.438 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.482 9.460 9.423 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.339 8.862 7.983 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.534 7.715 9.079 1.00 0.00 H new ATOM 240 N ALA A 15 -2.283 7.103 5.887 1.00 0.00 N ATOM 241 CA ALA A 15 -3.472 7.138 5.046 1.00 0.00 C ATOM 242 C ALA A 15 -4.109 8.524 5.048 1.00 0.00 C ATOM 243 O ALA A 15 -4.136 9.200 6.077 1.00 0.00 O ATOM 244 CB ALA A 15 -4.465 6.093 5.528 1.00 0.00 C ATOM 0 H ALA A 15 -2.289 6.363 6.589 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.180 6.912 4.020 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.355 6.119 4.899 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.009 5.104 5.471 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.744 6.305 6.560 1.00 0.00 H new ATOM 250 N GLN A 16 -4.626 8.947 3.897 1.00 0.00 N ATOM 251 CA GLN A 16 -5.261 10.258 3.801 1.00 0.00 C ATOM 252 C GLN A 16 -6.751 10.182 4.157 1.00 0.00 C ATOM 253 O GLN A 16 -7.410 11.211 4.301 1.00 0.00 O ATOM 254 CB GLN A 16 -5.071 10.843 2.400 1.00 0.00 C ATOM 255 CG GLN A 16 -3.668 11.379 2.160 1.00 0.00 C ATOM 256 CD GLN A 16 -3.408 11.726 0.708 1.00 0.00 C ATOM 257 OE1 GLN A 16 -4.148 11.313 -0.184 1.00 0.00 O ATOM 258 NE2 GLN A 16 -2.349 12.492 0.466 1.00 0.00 N ATOM 0 H GLN A 16 -4.619 8.410 3.030 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.780 10.918 4.522 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.291 10.074 1.659 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.791 11.647 2.248 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.514 12.267 2.773 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.940 10.636 2.486 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.763 12.811 1.238 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.122 12.761 -0.491 1.00 0.00 H new ATOM 267 N GLN A 17 -7.272 8.963 4.322 1.00 0.00 N ATOM 268 CA GLN A 17 -8.673 8.773 4.690 1.00 0.00 C ATOM 269 C GLN A 17 -8.840 7.504 5.523 1.00 0.00 C ATOM 270 O GLN A 17 -7.923 6.687 5.613 1.00 0.00 O ATOM 271 CB GLN A 17 -9.563 8.703 3.446 1.00 0.00 C ATOM 272 CG GLN A 17 -9.605 9.996 2.647 1.00 0.00 C ATOM 273 CD GLN A 17 -10.263 9.821 1.292 1.00 0.00 C ATOM 274 OE1 GLN A 17 -10.113 8.784 0.645 1.00 0.00 O ATOM 275 NE2 GLN A 17 -10.995 10.839 0.855 1.00 0.00 N ATOM 0 H GLN A 17 -6.745 8.097 4.207 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.982 9.631 5.287 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.207 7.900 2.801 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.577 8.442 3.750 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.146 10.753 3.215 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.589 10.367 2.509 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -11.092 11.679 1.425 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.461 10.781 -0.051 1.00 0.00 H new ATOM 284 N ASP A 18 -10.008 7.347 6.136 1.00 0.00 N ATOM 285 CA ASP A 18 -10.282 6.177 6.966 1.00 0.00 C ATOM 286 C ASP A 18 -10.369 4.910 6.126 1.00 0.00 C ATOM 287 O ASP A 18 -10.065 3.816 6.603 1.00 0.00 O ATOM 288 CB ASP A 18 -11.581 6.369 7.753 1.00 0.00 C ATOM 289 CG ASP A 18 -11.458 7.442 8.817 1.00 0.00 C ATOM 290 OD1 ASP A 18 -10.318 7.738 9.233 1.00 0.00 O ATOM 291 OD2 ASP A 18 -12.503 7.985 9.236 1.00 0.00 O ATOM 0 H ASP A 18 -10.779 8.012 6.075 1.00 0.00 H new ATOM 0 HA ASP A 18 -9.453 6.068 7.665 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -12.384 6.634 7.065 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -11.861 5.426 8.222 1.00 0.00 H new ATOM 297 N GLN A 19 -10.787 5.061 4.879 1.00 0.00 N ATOM 298 CA GLN A 19 -10.918 3.922 3.978 1.00 0.00 C ATOM 299 C GLN A 19 -9.561 3.464 3.437 1.00 0.00 C ATOM 300 O GLN A 19 -9.464 2.393 2.840 1.00 0.00 O ATOM 301 CB GLN A 19 -11.844 4.268 2.811 1.00 0.00 C ATOM 302 CG GLN A 19 -13.308 4.394 3.205 1.00 0.00 C ATOM 303 CD GLN A 19 -14.160 4.976 2.092 1.00 0.00 C ATOM 304 OE1 GLN A 19 -13.644 5.587 1.156 1.00 0.00 O ATOM 305 NE2 GLN A 19 -15.472 4.789 2.188 1.00 0.00 N ATOM 0 H GLN A 19 -11.041 5.958 4.466 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.347 3.103 4.555 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.515 5.207 2.365 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.749 3.500 2.044 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.694 3.412 3.478 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.390 5.026 4.090 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.857 4.276 2.981 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -16.094 5.158 1.469 1.00 0.00 H new ATOM 314 N GLU A 20 -8.516 4.266 3.650 1.00 0.00 N ATOM 315 CA GLU A 20 -7.178 3.908 3.174 1.00 0.00 C ATOM 316 C GLU A 20 -6.434 3.100 4.241 1.00 0.00 C ATOM 317 O GLU A 20 -6.977 2.838 5.316 1.00 0.00 O ATOM 318 CB GLU A 20 -6.355 5.142 2.766 1.00 0.00 C ATOM 319 CG GLU A 20 -7.166 6.405 2.498 1.00 0.00 C ATOM 320 CD GLU A 20 -8.117 6.250 1.324 1.00 0.00 C ATOM 321 OE1 GLU A 20 -7.931 6.960 0.313 1.00 0.00 O ATOM 322 OE2 GLU A 20 -9.043 5.418 1.413 1.00 0.00 O ATOM 0 H GLU A 20 -8.568 5.157 4.143 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.305 3.296 2.281 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.633 5.354 3.555 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.785 4.898 1.869 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.736 6.663 3.391 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.486 7.234 2.303 1.00 0.00 H new ATOM 330 N LEU A 21 -5.202 2.690 3.939 1.00 0.00 N ATOM 331 CA LEU A 21 -4.408 1.897 4.875 1.00 0.00 C ATOM 332 C LEU A 21 -3.087 2.584 5.219 1.00 0.00 C ATOM 333 O LEU A 21 -2.380 3.073 4.341 1.00 0.00 O ATOM 334 CB LEU A 21 -4.122 0.517 4.276 1.00 0.00 C ATOM 335 CG LEU A 21 -3.277 -0.405 5.158 1.00 0.00 C ATOM 336 CD1 LEU A 21 -4.070 -0.843 6.378 1.00 0.00 C ATOM 337 CD2 LEU A 21 -2.792 -1.616 4.369 1.00 0.00 C ATOM 0 H LEU A 21 -4.734 2.894 3.056 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.986 1.793 5.793 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.071 0.025 4.065 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.613 0.650 3.321 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.402 0.151 5.495 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.455 -1.498 6.995 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.361 0.034 6.957 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.964 -1.379 6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.194 -2.257 5.017 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.650 -2.176 3.998 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.185 -1.283 3.527 1.00 0.00 H new ATOM 349 N ASP A 22 -2.757 2.600 6.507 1.00 0.00 N ATOM 350 CA ASP A 22 -1.517 3.212 6.974 1.00 0.00 C ATOM 351 C ASP A 22 -0.323 2.302 6.695 1.00 0.00 C ATOM 352 O ASP A 22 -0.429 1.078 6.782 1.00 0.00 O ATOM 353 CB ASP A 22 -1.604 3.505 8.475 1.00 0.00 C ATOM 354 CG ASP A 22 -2.561 4.636 8.798 1.00 0.00 C ATOM 355 OD1 ASP A 22 -3.216 4.575 9.860 1.00 0.00 O ATOM 356 OD2 ASP A 22 -2.655 5.585 7.991 1.00 0.00 O ATOM 0 H ASP A 22 -3.331 2.196 7.247 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.376 4.147 6.432 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.924 2.604 8.999 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.612 3.756 8.850 1.00 0.00 H new ATOM 362 N ILE A 23 0.814 2.907 6.369 1.00 0.00 N ATOM 363 CA ILE A 23 2.034 2.157 6.088 1.00 0.00 C ATOM 364 C ILE A 23 3.210 2.758 6.859 1.00 0.00 C ATOM 365 O ILE A 23 3.119 3.879 7.357 1.00 0.00 O ATOM 366 CB ILE A 23 2.345 2.121 4.567 1.00 0.00 C ATOM 367 CG1 ILE A 23 2.804 3.493 4.049 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.118 1.655 3.793 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.373 3.457 2.644 1.00 0.00 C ATOM 0 H ILE A 23 0.917 3.919 6.292 1.00 0.00 H new ATOM 0 HA ILE A 23 1.879 1.129 6.417 1.00 0.00 H new ATOM 0 HB ILE A 23 3.162 1.416 4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.959 4.181 4.071 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.558 3.893 4.726 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.347 1.633 2.727 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.837 0.655 4.124 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.292 2.343 3.973 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.675 4.462 2.348 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.239 2.796 2.619 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.615 3.088 1.954 1.00 0.00 H new ATOM 381 N LYS A 24 4.311 2.018 6.962 1.00 0.00 N ATOM 382 CA LYS A 24 5.485 2.506 7.682 1.00 0.00 C ATOM 383 C LYS A 24 6.656 2.743 6.735 1.00 0.00 C ATOM 384 O LYS A 24 6.526 2.600 5.519 1.00 0.00 O ATOM 385 CB LYS A 24 5.897 1.522 8.778 1.00 0.00 C ATOM 386 CG LYS A 24 4.821 1.268 9.822 1.00 0.00 C ATOM 387 CD LYS A 24 5.255 0.188 10.802 1.00 0.00 C ATOM 388 CE LYS A 24 4.241 -0.004 11.920 1.00 0.00 C ATOM 389 NZ LYS A 24 4.217 1.153 12.856 1.00 0.00 N ATOM 0 H LYS A 24 4.415 1.086 6.560 1.00 0.00 H new ATOM 0 HA LYS A 24 5.214 3.457 8.142 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.170 0.574 8.316 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.789 1.902 9.276 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.609 2.190 10.363 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.896 0.967 9.330 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.390 -0.753 10.269 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.222 0.453 11.230 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.249 -0.143 11.490 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.479 -0.913 12.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.616 0.926 13.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.183 1.355 13.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.835 1.987 12.367 1.00 0.00 H new ATOM 403 N LYS A 25 7.794 3.131 7.305 1.00 0.00 N ATOM 404 CA LYS A 25 8.992 3.419 6.525 1.00 0.00 C ATOM 405 C LYS A 25 9.540 2.185 5.816 1.00 0.00 C ATOM 406 O LYS A 25 9.807 2.226 4.617 1.00 0.00 O ATOM 407 CB LYS A 25 10.072 4.025 7.422 1.00 0.00 C ATOM 408 CG LYS A 25 11.320 4.445 6.667 1.00 0.00 C ATOM 409 CD LYS A 25 12.193 5.368 7.502 1.00 0.00 C ATOM 410 CE LYS A 25 11.613 6.772 7.575 1.00 0.00 C ATOM 411 NZ LYS A 25 12.326 7.622 8.571 1.00 0.00 N ATOM 0 H LYS A 25 7.911 3.253 8.311 1.00 0.00 H new ATOM 0 HA LYS A 25 8.706 4.135 5.755 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.660 4.892 7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.347 3.299 8.187 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.890 3.560 6.385 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.035 4.949 5.743 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.294 4.962 8.509 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.194 5.409 7.073 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.671 7.240 6.592 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.557 6.714 7.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.898 8.570 8.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.249 7.190 9.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.329 7.699 8.307 1.00 0.00 H new ATOM 425 N ASN A 26 9.736 1.104 6.560 1.00 0.00 N ATOM 426 CA ASN A 26 10.286 -0.122 5.987 1.00 0.00 C ATOM 427 C ASN A 26 9.256 -1.248 5.899 1.00 0.00 C ATOM 428 O ASN A 26 9.545 -2.310 5.350 1.00 0.00 O ATOM 429 CB ASN A 26 11.485 -0.590 6.810 1.00 0.00 C ATOM 430 CG ASN A 26 12.566 0.465 6.895 1.00 0.00 C ATOM 431 OD1 ASN A 26 12.925 0.920 7.982 1.00 0.00 O ATOM 432 ND2 ASN A 26 13.091 0.863 5.744 1.00 0.00 N ATOM 0 H ASN A 26 9.524 1.049 7.556 1.00 0.00 H new ATOM 0 HA ASN A 26 10.595 0.115 4.969 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.154 -0.851 7.815 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.898 -1.496 6.365 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.823 1.573 5.736 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.763 0.459 4.867 1.00 0.00 H new ATOM 439 N GLU A 27 8.062 -1.029 6.440 1.00 0.00 N ATOM 440 CA GLU A 27 7.023 -2.054 6.403 1.00 0.00 C ATOM 441 C GLU A 27 6.717 -2.483 4.964 1.00 0.00 C ATOM 442 O GLU A 27 6.744 -1.667 4.044 1.00 0.00 O ATOM 443 CB GLU A 27 5.750 -1.537 7.084 1.00 0.00 C ATOM 444 CG GLU A 27 4.557 -2.468 6.931 1.00 0.00 C ATOM 445 CD GLU A 27 3.254 -1.857 7.405 1.00 0.00 C ATOM 446 OE1 GLU A 27 2.195 -2.482 7.186 1.00 0.00 O ATOM 447 OE2 GLU A 27 3.288 -0.756 7.993 1.00 0.00 O ATOM 0 H GLU A 27 7.791 -0.162 6.904 1.00 0.00 H new ATOM 0 HA GLU A 27 7.389 -2.927 6.943 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.950 -1.388 8.145 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.495 -0.562 6.668 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.458 -2.750 5.883 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.746 -3.384 7.491 1.00 0.00 H new ATOM 455 N ARG A 28 6.415 -3.767 4.783 1.00 0.00 N ATOM 456 CA ARG A 28 6.094 -4.304 3.472 1.00 0.00 C ATOM 457 C ARG A 28 4.584 -4.383 3.279 1.00 0.00 C ATOM 458 O ARG A 28 3.873 -4.982 4.088 1.00 0.00 O ATOM 459 CB ARG A 28 6.721 -5.683 3.320 1.00 0.00 C ATOM 460 CG ARG A 28 8.224 -5.680 3.524 1.00 0.00 C ATOM 461 CD ARG A 28 8.814 -7.069 3.362 1.00 0.00 C ATOM 462 NE ARG A 28 8.487 -7.938 4.490 1.00 0.00 N ATOM 463 CZ ARG A 28 8.952 -9.177 4.634 1.00 0.00 C ATOM 464 NH1 ARG A 28 9.760 -9.707 3.720 1.00 0.00 N ATOM 465 NH2 ARG A 28 8.607 -9.892 5.695 1.00 0.00 N ATOM 0 H ARG A 28 6.387 -4.455 5.536 1.00 0.00 H new ATOM 0 HA ARG A 28 6.498 -3.640 2.708 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.264 -6.364 4.038 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.496 -6.070 2.326 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.687 -5.002 2.808 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.456 -5.300 4.519 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.441 -7.516 2.440 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.897 -6.994 3.265 1.00 0.00 H new ATOM 0 HE ARG A 28 7.865 -7.573 5.211 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.029 -9.163 2.900 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.111 -10.657 3.839 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.986 -9.493 6.399 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.962 -10.842 5.807 1.00 0.00 H new ATOM 479 N LEU A 29 4.096 -3.755 2.215 1.00 0.00 N ATOM 480 CA LEU A 29 2.673 -3.728 1.927 1.00 0.00 C ATOM 481 C LEU A 29 2.329 -4.538 0.678 1.00 0.00 C ATOM 482 O LEU A 29 3.121 -4.615 -0.263 1.00 0.00 O ATOM 483 CB LEU A 29 2.235 -2.278 1.746 1.00 0.00 C ATOM 484 CG LEU A 29 2.085 -1.464 3.031 1.00 0.00 C ATOM 485 CD1 LEU A 29 0.777 -1.810 3.731 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.270 -1.686 3.958 1.00 0.00 C ATOM 0 H LEU A 29 4.671 -3.256 1.536 1.00 0.00 H new ATOM 0 HA LEU A 29 2.143 -4.183 2.763 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.959 -1.777 1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.281 -2.269 1.219 1.00 0.00 H new ATOM 0 HG LEU A 29 2.063 -0.407 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.686 -1.222 4.644 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.060 -1.585 3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.768 -2.871 3.981 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.138 -1.095 4.865 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.335 -2.742 4.219 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.187 -1.380 3.456 1.00 0.00 H new ATOM 498 N TRP A 30 1.142 -5.145 0.679 1.00 0.00 N ATOM 499 CA TRP A 30 0.693 -5.954 -0.451 1.00 0.00 C ATOM 500 C TRP A 30 -0.351 -5.209 -1.282 1.00 0.00 C ATOM 501 O TRP A 30 -1.506 -5.078 -0.877 1.00 0.00 O ATOM 502 CB TRP A 30 0.125 -7.282 0.047 1.00 0.00 C ATOM 503 CG TRP A 30 1.108 -8.072 0.856 1.00 0.00 C ATOM 504 CD1 TRP A 30 2.247 -8.676 0.401 1.00 0.00 C ATOM 505 CD2 TRP A 30 1.046 -8.335 2.262 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.901 -9.305 1.436 1.00 0.00 N ATOM 507 CE2 TRP A 30 2.191 -9.114 2.591 1.00 0.00 C ATOM 508 CE3 TRP A 30 0.134 -7.990 3.288 1.00 0.00 C ATOM 509 CZ2 TRP A 30 2.447 -9.554 3.909 1.00 0.00 C ATOM 510 CZ3 TRP A 30 0.386 -8.427 4.594 1.00 0.00 C ATOM 511 CH2 TRP A 30 1.537 -9.202 4.895 1.00 0.00 C ATOM 0 H TRP A 30 0.476 -5.091 1.449 1.00 0.00 H new ATOM 0 HA TRP A 30 1.553 -6.152 -1.091 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -0.762 -7.088 0.651 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.195 -7.877 -0.808 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.585 -8.662 -0.625 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.773 -9.828 1.356 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.742 -7.399 3.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.321 -10.144 4.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.305 -8.171 5.384 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.707 -9.524 5.912 1.00 0.00 H new ATOM 522 N LEU A 31 0.074 -4.705 -2.439 1.00 0.00 N ATOM 523 CA LEU A 31 -0.801 -3.948 -3.337 1.00 0.00 C ATOM 524 C LEU A 31 -1.819 -4.840 -4.039 1.00 0.00 C ATOM 525 O LEU A 31 -1.551 -6.004 -4.338 1.00 0.00 O ATOM 526 CB LEU A 31 0.050 -3.193 -4.363 1.00 0.00 C ATOM 527 CG LEU A 31 -0.023 -1.665 -4.279 1.00 0.00 C ATOM 528 CD1 LEU A 31 -1.424 -1.174 -4.620 1.00 0.00 C ATOM 529 CD2 LEU A 31 0.403 -1.174 -2.904 1.00 0.00 C ATOM 0 H LEU A 31 1.030 -4.808 -2.781 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.367 -3.238 -2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.090 -3.497 -4.242 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.258 -3.500 -5.362 1.00 0.00 H new ATOM 0 HG LEU A 31 0.671 -1.252 -5.012 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.454 -0.086 -4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.682 -1.484 -5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.140 -1.600 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.342 -0.086 -2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.256 -1.597 -2.146 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.429 -1.486 -2.708 1.00 0.00 H new ATOM 541 N LEU A 32 -2.993 -4.270 -4.300 1.00 0.00 N ATOM 542 CA LEU A 32 -4.070 -4.988 -4.971 1.00 0.00 C ATOM 543 C LEU A 32 -4.289 -4.449 -6.387 1.00 0.00 C ATOM 544 O LEU A 32 -4.766 -5.168 -7.265 1.00 0.00 O ATOM 545 CB LEU A 32 -5.369 -4.875 -4.165 1.00 0.00 C ATOM 546 CG LEU A 32 -5.331 -5.486 -2.757 1.00 0.00 C ATOM 547 CD1 LEU A 32 -4.919 -4.452 -1.730 1.00 0.00 C ATOM 548 CD2 LEU A 32 -6.686 -6.083 -2.401 1.00 0.00 C ATOM 0 H LEU A 32 -3.222 -3.307 -4.055 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.782 -6.037 -5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.630 -3.820 -4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.168 -5.356 -4.729 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.587 -6.283 -2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.900 -4.909 -0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.927 -4.072 -1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.634 -3.629 -1.735 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.643 -6.512 -1.400 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.446 -5.302 -2.429 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.940 -6.862 -3.119 1.00 0.00 H new ATOM 560 N ASP A 33 -3.943 -3.176 -6.602 1.00 0.00 N ATOM 561 CA ASP A 33 -4.110 -2.542 -7.912 1.00 0.00 C ATOM 562 C ASP A 33 -3.240 -1.289 -8.037 1.00 0.00 C ATOM 563 O ASP A 33 -3.407 -0.328 -7.286 1.00 0.00 O ATOM 564 CB ASP A 33 -5.580 -2.178 -8.138 1.00 0.00 C ATOM 565 CG ASP A 33 -5.848 -1.688 -9.549 1.00 0.00 C ATOM 566 OD1 ASP A 33 -7.025 -1.702 -9.968 1.00 0.00 O ATOM 567 OD2 ASP A 33 -4.883 -1.289 -10.234 1.00 0.00 O ATOM 0 H ASP A 33 -3.546 -2.566 -5.887 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.792 -3.255 -8.673 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.202 -3.050 -7.936 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.873 -1.406 -7.427 1.00 0.00 H new ATOM 573 N ASP A 34 -2.311 -1.311 -8.993 1.00 0.00 N ATOM 574 CA ASP A 34 -1.409 -0.179 -9.224 1.00 0.00 C ATOM 575 C ASP A 34 -1.782 0.609 -10.482 1.00 0.00 C ATOM 576 O ASP A 34 -1.074 1.542 -10.861 1.00 0.00 O ATOM 577 CB ASP A 34 0.033 -0.675 -9.361 1.00 0.00 C ATOM 578 CG ASP A 34 0.590 -1.196 -8.056 1.00 0.00 C ATOM 579 OD1 ASP A 34 1.592 -1.942 -8.091 1.00 0.00 O ATOM 580 OD2 ASP A 34 0.026 -0.860 -7.001 1.00 0.00 O ATOM 0 H ASP A 34 -2.162 -2.101 -9.621 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.503 0.484 -8.364 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.073 -1.465 -10.111 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.662 0.139 -9.722 1.00 0.00 H new ATOM 586 N SER A 35 -2.876 0.231 -11.137 1.00 0.00 N ATOM 587 CA SER A 35 -3.303 0.910 -12.355 1.00 0.00 C ATOM 588 C SER A 35 -3.783 2.331 -12.071 1.00 0.00 C ATOM 589 O SER A 35 -3.585 3.235 -12.882 1.00 0.00 O ATOM 590 CB SER A 35 -4.417 0.112 -13.038 1.00 0.00 C ATOM 591 OG SER A 35 -3.923 -1.111 -13.557 1.00 0.00 O ATOM 0 H SER A 35 -3.480 -0.538 -10.846 1.00 0.00 H new ATOM 0 HA SER A 35 -2.440 0.974 -13.018 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.216 -0.088 -12.324 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.851 0.704 -13.844 1.00 0.00 H new ATOM 0 HG SER A 35 -4.654 -1.603 -13.987 1.00 0.00 H new ATOM 597 N LYS A 36 -4.424 2.521 -10.926 1.00 0.00 N ATOM 598 CA LYS A 36 -4.949 3.832 -10.549 1.00 0.00 C ATOM 599 C LYS A 36 -3.906 4.693 -9.863 1.00 0.00 C ATOM 600 O LYS A 36 -2.963 4.189 -9.251 1.00 0.00 O ATOM 601 CB LYS A 36 -6.127 3.673 -9.593 1.00 0.00 C ATOM 602 CG LYS A 36 -7.035 4.891 -9.517 1.00 0.00 C ATOM 603 CD LYS A 36 -8.041 4.757 -8.387 1.00 0.00 C ATOM 604 CE LYS A 36 -8.853 6.030 -8.201 1.00 0.00 C ATOM 605 NZ LYS A 36 -8.134 7.037 -7.368 1.00 0.00 N ATOM 0 H LYS A 36 -4.594 1.786 -10.240 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.258 4.320 -11.473 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.718 2.811 -9.903 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.745 3.456 -8.596 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.433 5.787 -9.367 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.562 5.015 -10.463 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.713 3.924 -8.595 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.518 4.521 -7.460 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.079 6.461 -9.176 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.806 5.786 -7.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.284 7.987 -7.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.499 7.006 -6.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.117 6.821 -7.363 1.00 0.00 H new ATOM 619 N THR A 37 -4.120 6.004 -9.929 1.00 0.00 N ATOM 620 CA THR A 37 -3.242 6.959 -9.274 1.00 0.00 C ATOM 621 C THR A 37 -3.188 6.648 -7.778 1.00 0.00 C ATOM 622 O THR A 37 -2.159 6.834 -7.130 1.00 0.00 O ATOM 623 CB THR A 37 -3.752 8.383 -9.510 1.00 0.00 C ATOM 624 OG1 THR A 37 -3.702 8.711 -10.888 1.00 0.00 O ATOM 625 CG2 THR A 37 -2.970 9.440 -8.762 1.00 0.00 C ATOM 0 H THR A 37 -4.899 6.427 -10.433 1.00 0.00 H new ATOM 0 HA THR A 37 -2.238 6.881 -9.690 1.00 0.00 H new ATOM 0 HB THR A 37 -4.776 8.383 -9.136 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.033 9.624 -11.019 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.389 10.423 -8.978 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.030 9.247 -7.691 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.927 9.412 -9.078 1.00 0.00 H new ATOM 633 N TRP A 38 -4.299 6.133 -7.250 1.00 0.00 N ATOM 634 CA TRP A 38 -4.365 5.752 -5.850 1.00 0.00 C ATOM 635 C TRP A 38 -4.183 4.243 -5.764 1.00 0.00 C ATOM 636 O TRP A 38 -4.771 3.499 -6.551 1.00 0.00 O ATOM 637 CB TRP A 38 -5.689 6.189 -5.212 1.00 0.00 C ATOM 638 CG TRP A 38 -5.926 7.673 -5.261 1.00 0.00 C ATOM 639 CD1 TRP A 38 -5.637 8.529 -6.292 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.503 8.477 -4.224 1.00 0.00 C ATOM 641 NE1 TRP A 38 -5.993 9.816 -5.960 1.00 0.00 N ATOM 642 CE2 TRP A 38 -6.527 9.819 -4.700 1.00 0.00 C ATOM 643 CE3 TRP A 38 -7.006 8.202 -2.928 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -7.034 10.884 -3.923 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -7.510 9.259 -2.157 1.00 0.00 C ATOM 646 CH2 TRP A 38 -7.521 10.586 -2.659 1.00 0.00 C ATOM 0 H TRP A 38 -5.160 5.973 -7.774 1.00 0.00 H new ATOM 0 HA TRP A 38 -3.574 6.255 -5.294 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -6.510 5.682 -5.719 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -5.706 5.862 -4.172 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -5.193 8.235 -7.232 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -5.878 10.635 -6.557 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -7.001 7.194 -2.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -7.042 11.896 -4.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -7.895 9.060 -1.168 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -7.917 11.381 -2.044 1.00 0.00 H new ATOM 657 N TRP A 39 -3.328 3.791 -4.861 1.00 0.00 N ATOM 658 CA TRP A 39 -3.039 2.366 -4.751 1.00 0.00 C ATOM 659 C TRP A 39 -3.781 1.684 -3.608 1.00 0.00 C ATOM 660 O TRP A 39 -3.720 2.123 -2.460 1.00 0.00 O ATOM 661 CB TRP A 39 -1.529 2.172 -4.597 1.00 0.00 C ATOM 662 CG TRP A 39 -0.796 2.206 -5.904 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.285 2.653 -7.099 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.548 1.778 -6.155 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.338 2.534 -8.083 1.00 0.00 N ATOM 666 CE2 TRP A 39 0.803 2.001 -7.539 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.572 1.225 -5.349 1.00 0.00 C ATOM 668 CZ2 TRP A 39 2.046 1.687 -8.133 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.804 0.914 -5.936 1.00 0.00 C ATOM 670 CH2 TRP A 39 3.033 1.146 -7.319 1.00 0.00 C ATOM 0 H TRP A 39 -2.825 4.381 -4.199 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.395 1.891 -5.665 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.133 2.951 -3.945 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.339 1.218 -4.106 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.280 3.046 -7.248 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.462 2.799 -9.060 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.405 1.046 -4.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.223 1.862 -9.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.591 0.492 -5.329 1.00 0.00 H new ATOM 0 HH2 TRP A 39 3.993 0.897 -7.746 1.00 0.00 H new ATOM 681 N ARG A 40 -4.452 0.577 -3.935 1.00 0.00 N ATOM 682 CA ARG A 40 -5.175 -0.205 -2.938 1.00 0.00 C ATOM 683 C ARG A 40 -4.221 -1.218 -2.330 1.00 0.00 C ATOM 684 O ARG A 40 -3.609 -2.007 -3.050 1.00 0.00 O ATOM 685 CB ARG A 40 -6.367 -0.936 -3.559 1.00 0.00 C ATOM 686 CG ARG A 40 -7.321 -1.505 -2.521 1.00 0.00 C ATOM 687 CD ARG A 40 -8.472 -2.262 -3.162 1.00 0.00 C ATOM 688 NE ARG A 40 -9.341 -2.879 -2.161 1.00 0.00 N ATOM 689 CZ ARG A 40 -10.337 -3.714 -2.452 1.00 0.00 C ATOM 690 NH1 ARG A 40 -10.596 -4.042 -3.713 1.00 0.00 N ATOM 691 NH2 ARG A 40 -11.079 -4.223 -1.477 1.00 0.00 N ATOM 0 H ARG A 40 -4.508 0.205 -4.883 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.558 0.471 -2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.911 -0.248 -4.206 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.001 -1.746 -4.190 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.775 -2.172 -1.854 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.716 -0.695 -1.909 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.056 -1.580 -3.780 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.076 -3.032 -3.824 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.174 -2.656 -1.180 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.030 -3.654 -4.468 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.361 -4.682 -3.927 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.886 -3.975 -0.507 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.842 -4.863 -1.698 1.00 0.00 H new ATOM 705 N VAL A 41 -4.059 -1.182 -1.015 1.00 0.00 N ATOM 706 CA VAL A 41 -3.128 -2.087 -0.362 1.00 0.00 C ATOM 707 C VAL A 41 -3.693 -2.658 0.939 1.00 0.00 C ATOM 708 O VAL A 41 -4.496 -2.013 1.608 1.00 0.00 O ATOM 709 CB VAL A 41 -1.791 -1.338 -0.116 1.00 0.00 C ATOM 710 CG1 VAL A 41 -1.774 -0.572 1.205 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.613 -2.280 -0.207 1.00 0.00 C ATOM 0 H VAL A 41 -4.552 -0.546 -0.389 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.954 -2.942 -1.016 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.704 -0.596 -0.910 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.814 -0.069 1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.574 0.168 1.207 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.921 -1.268 2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.310 -1.727 -0.030 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.715 -3.064 0.543 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.582 -2.729 -1.200 1.00 0.00 H new ATOM 721 N ARG A 42 -3.251 -3.866 1.286 1.00 0.00 N ATOM 722 CA ARG A 42 -3.696 -4.531 2.503 1.00 0.00 C ATOM 723 C ARG A 42 -2.501 -4.855 3.397 1.00 0.00 C ATOM 724 O ARG A 42 -1.404 -5.130 2.911 1.00 0.00 O ATOM 725 CB ARG A 42 -4.461 -5.817 2.158 1.00 0.00 C ATOM 726 CG ARG A 42 -4.920 -6.597 3.383 1.00 0.00 C ATOM 727 CD ARG A 42 -5.797 -7.785 3.012 1.00 0.00 C ATOM 728 NE ARG A 42 -5.041 -8.840 2.336 1.00 0.00 N ATOM 729 CZ ARG A 42 -4.887 -8.924 1.014 1.00 0.00 C ATOM 730 NH1 ARG A 42 -5.426 -8.016 0.207 1.00 0.00 N ATOM 731 NH2 ARG A 42 -4.184 -9.922 0.493 1.00 0.00 N ATOM 0 H ARG A 42 -2.581 -4.404 0.736 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.364 -3.859 3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.331 -5.562 1.553 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.824 -6.457 1.547 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.049 -6.949 3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.472 -5.933 4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.257 -8.190 3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.607 -7.449 2.364 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.603 -9.558 2.914 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.965 -7.243 0.597 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.300 -8.092 -0.802 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.763 -10.622 1.103 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.065 -9.989 -0.518 1.00 0.00 H new ATOM 745 N ASN A 43 -2.720 -4.805 4.705 1.00 0.00 N ATOM 746 CA ASN A 43 -1.657 -5.078 5.670 1.00 0.00 C ATOM 747 C ASN A 43 -1.966 -6.321 6.501 1.00 0.00 C ATOM 748 O ASN A 43 -3.102 -6.795 6.530 1.00 0.00 O ATOM 749 CB ASN A 43 -1.465 -3.869 6.589 1.00 0.00 C ATOM 750 CG ASN A 43 -0.218 -3.976 7.444 1.00 0.00 C ATOM 751 OD1 ASN A 43 0.706 -4.723 7.122 1.00 0.00 O ATOM 752 ND2 ASN A 43 -0.186 -3.230 8.541 1.00 0.00 N ATOM 0 H ASN A 43 -3.622 -4.578 5.124 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.737 -5.264 5.116 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.409 -2.964 5.985 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.336 -3.768 7.236 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.627 -3.262 9.156 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.975 -2.625 8.769 1.00 0.00 H new ATOM 759 N ALA A 44 -0.944 -6.844 7.178 1.00 0.00 N ATOM 760 CA ALA A 44 -1.100 -8.033 8.014 1.00 0.00 C ATOM 761 C ALA A 44 -2.168 -7.836 9.091 1.00 0.00 C ATOM 762 O ALA A 44 -2.673 -8.805 9.655 1.00 0.00 O ATOM 763 CB ALA A 44 0.229 -8.407 8.652 1.00 0.00 C ATOM 0 H ALA A 44 0.002 -6.462 7.163 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.430 -8.847 7.369 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.098 -9.294 9.272 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.962 -8.614 7.872 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.581 -7.581 9.270 1.00 0.00 H new ATOM 769 N ALA A 45 -2.515 -6.578 9.371 1.00 0.00 N ATOM 770 CA ALA A 45 -3.527 -6.266 10.376 1.00 0.00 C ATOM 771 C ALA A 45 -4.954 -6.488 9.852 1.00 0.00 C ATOM 772 O ALA A 45 -5.924 -6.183 10.546 1.00 0.00 O ATOM 773 CB ALA A 45 -3.358 -4.828 10.849 1.00 0.00 C ATOM 0 H ALA A 45 -2.109 -5.761 8.915 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.382 -6.948 11.213 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.116 -4.600 11.599 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.367 -4.702 11.285 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.470 -4.151 10.002 1.00 0.00 H new ATOM 779 N ASN A 46 -5.085 -7.014 8.628 1.00 0.00 N ATOM 780 CA ASN A 46 -6.393 -7.263 8.026 1.00 0.00 C ATOM 781 C ASN A 46 -7.069 -5.959 7.609 1.00 0.00 C ATOM 782 O ASN A 46 -8.287 -5.905 7.441 1.00 0.00 O ATOM 783 CB ASN A 46 -7.300 -8.042 8.981 1.00 0.00 C ATOM 784 CG ASN A 46 -8.389 -8.798 8.247 1.00 0.00 C ATOM 785 OD1 ASN A 46 -8.245 -9.129 7.070 1.00 0.00 O ATOM 786 ND2 ASN A 46 -9.487 -9.073 8.939 1.00 0.00 N ATOM 0 H ASN A 46 -4.296 -7.275 8.036 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.229 -7.866 7.133 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.699 -8.744 9.559 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.755 -7.352 9.692 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.255 -9.578 8.497 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.563 -8.779 9.913 1.00 0.00 H new ATOM 793 N ARG A 47 -6.268 -4.914 7.425 1.00 0.00 N ATOM 794 CA ARG A 47 -6.782 -3.619 7.008 1.00 0.00 C ATOM 795 C ARG A 47 -6.253 -3.273 5.626 1.00 0.00 C ATOM 796 O ARG A 47 -5.052 -3.376 5.375 1.00 0.00 O ATOM 797 CB ARG A 47 -6.382 -2.537 8.009 1.00 0.00 C ATOM 798 CG ARG A 47 -7.083 -2.673 9.348 1.00 0.00 C ATOM 799 CD ARG A 47 -6.631 -1.606 10.329 1.00 0.00 C ATOM 800 NE ARG A 47 -7.297 -1.746 11.621 1.00 0.00 N ATOM 801 CZ ARG A 47 -7.320 -0.799 12.557 1.00 0.00 C ATOM 802 NH1 ARG A 47 -6.706 0.363 12.357 1.00 0.00 N ATOM 803 NH2 ARG A 47 -7.955 -1.017 13.700 1.00 0.00 N ATOM 0 H ARG A 47 -5.257 -4.942 7.559 1.00 0.00 H new ATOM 0 HA ARG A 47 -7.870 -3.671 6.971 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.304 -2.576 8.165 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -6.608 -1.558 7.586 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.161 -2.601 9.203 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.882 -3.660 9.765 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.552 -1.671 10.467 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.841 -0.619 9.916 1.00 0.00 H new ATOM 0 HE ARG A 47 -7.775 -2.625 11.819 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.212 0.535 11.481 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.729 1.083 13.079 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.424 -1.908 13.861 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.974 -0.294 14.419 1.00 0.00 H new ATOM 817 N THR A 48 -7.141 -2.875 4.724 1.00 0.00 N ATOM 818 CA THR A 48 -6.727 -2.534 3.371 1.00 0.00 C ATOM 819 C THR A 48 -7.493 -1.328 2.831 1.00 0.00 C ATOM 820 O THR A 48 -8.680 -1.160 3.108 1.00 0.00 O ATOM 821 CB THR A 48 -6.899 -3.744 2.452 1.00 0.00 C ATOM 822 OG1 THR A 48 -6.389 -3.484 1.156 1.00 0.00 O ATOM 823 CG2 THR A 48 -8.327 -4.204 2.289 1.00 0.00 C ATOM 0 H THR A 48 -8.141 -2.781 4.902 1.00 0.00 H new ATOM 0 HA THR A 48 -5.673 -2.257 3.400 1.00 0.00 H new ATOM 0 HB THR A 48 -6.339 -4.536 2.950 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.065 -2.560 1.111 1.00 0.00 H new ATOM 0 HG21 THR A 48 -8.358 -5.066 1.622 1.00 0.00 H new ATOM 0 HG22 THR A 48 -8.733 -4.483 3.261 1.00 0.00 H new ATOM 0 HG23 THR A 48 -8.923 -3.396 1.866 1.00 0.00 H new ATOM 831 N GLY A 49 -6.798 -0.486 2.063 1.00 0.00 N ATOM 832 CA GLY A 49 -7.430 0.700 1.504 1.00 0.00 C ATOM 833 C GLY A 49 -6.629 1.336 0.372 1.00 0.00 C ATOM 834 O GLY A 49 -5.547 0.861 0.027 1.00 0.00 O ATOM 0 H GLY A 49 -5.814 -0.604 1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.420 0.435 1.134 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.572 1.435 2.296 1.00 0.00 H new ATOM 838 N TYR A 50 -7.169 2.416 -0.206 1.00 0.00 N ATOM 839 CA TYR A 50 -6.504 3.123 -1.307 1.00 0.00 C ATOM 840 C TYR A 50 -5.649 4.281 -0.794 1.00 0.00 C ATOM 841 O TYR A 50 -6.173 5.271 -0.293 1.00 0.00 O ATOM 842 CB TYR A 50 -7.542 3.689 -2.282 1.00 0.00 C ATOM 843 CG TYR A 50 -8.338 2.651 -3.041 1.00 0.00 C ATOM 844 CD1 TYR A 50 -9.507 2.092 -2.490 1.00 0.00 C ATOM 845 CD2 TYR A 50 -7.941 2.235 -4.329 1.00 0.00 C ATOM 846 CE1 TYR A 50 -10.262 1.147 -3.200 1.00 0.00 C ATOM 847 CE2 TYR A 50 -8.688 1.288 -5.046 1.00 0.00 C ATOM 848 CZ TYR A 50 -9.847 0.746 -4.478 1.00 0.00 C ATOM 849 OH TYR A 50 -10.586 -0.177 -5.189 1.00 0.00 O ATOM 0 H TYR A 50 -8.064 2.819 0.070 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.864 2.399 -1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.234 4.321 -1.726 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.032 4.331 -3.000 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.828 2.396 -1.504 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.048 2.652 -4.770 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.158 0.730 -2.765 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.370 0.979 -6.031 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.158 -0.341 -6.055 1.00 0.00 H new ATOM 859 N VAL A 51 -4.333 4.168 -0.944 1.00 0.00 N ATOM 860 CA VAL A 51 -3.425 5.226 -0.510 1.00 0.00 C ATOM 861 C VAL A 51 -2.482 5.640 -1.633 1.00 0.00 C ATOM 862 O VAL A 51 -1.705 4.816 -2.118 1.00 0.00 O ATOM 863 CB VAL A 51 -2.540 4.790 0.669 1.00 0.00 C ATOM 864 CG1 VAL A 51 -3.332 4.771 1.956 1.00 0.00 C ATOM 865 CG2 VAL A 51 -1.906 3.435 0.394 1.00 0.00 C ATOM 0 H VAL A 51 -3.872 3.359 -1.361 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.068 6.053 -0.210 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.737 5.519 0.782 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.686 4.460 2.776 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.721 5.769 2.159 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.162 4.071 1.862 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.284 3.146 1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.688 2.690 0.247 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.291 3.497 -0.504 1.00 0.00 H new ATOM 875 N PRO A 52 -2.485 6.922 -2.052 1.00 0.00 N ATOM 876 CA PRO A 52 -1.576 7.411 -3.096 1.00 0.00 C ATOM 877 C PRO A 52 -0.127 7.520 -2.596 1.00 0.00 C ATOM 878 O PRO A 52 0.627 8.381 -3.051 1.00 0.00 O ATOM 879 CB PRO A 52 -2.116 8.813 -3.437 1.00 0.00 C ATOM 880 CG PRO A 52 -3.406 8.947 -2.699 1.00 0.00 C ATOM 881 CD PRO A 52 -3.343 7.996 -1.542 1.00 0.00 C ATOM 0 HA PRO A 52 -1.548 6.733 -3.949 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.411 9.587 -3.134 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.268 8.922 -4.511 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.548 9.970 -2.351 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -4.249 8.711 -3.348 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -2.919 8.466 -0.655 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.331 7.628 -1.266 1.00 0.00 H new ATOM 889 N SER A 53 0.255 6.650 -1.660 1.00 0.00 N ATOM 890 CA SER A 53 1.592 6.659 -1.105 1.00 0.00 C ATOM 891 C SER A 53 2.622 6.287 -2.154 1.00 0.00 C ATOM 892 O SER A 53 3.030 5.130 -2.257 1.00 0.00 O ATOM 893 CB SER A 53 1.687 5.692 0.077 1.00 0.00 C ATOM 894 OG SER A 53 2.867 5.919 0.830 1.00 0.00 O ATOM 0 H SER A 53 -0.354 5.929 -1.274 1.00 0.00 H new ATOM 0 HA SER A 53 1.801 7.671 -0.758 1.00 0.00 H new ATOM 0 HB2 SER A 53 0.814 5.811 0.719 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.677 4.665 -0.288 1.00 0.00 H new ATOM 0 HG SER A 53 2.854 6.829 1.192 1.00 0.00 H new ATOM 900 N ASN A 54 3.062 7.281 -2.912 1.00 0.00 N ATOM 901 CA ASN A 54 4.079 7.059 -3.929 1.00 0.00 C ATOM 902 C ASN A 54 5.432 6.743 -3.274 1.00 0.00 C ATOM 903 O ASN A 54 6.380 6.345 -3.951 1.00 0.00 O ATOM 904 CB ASN A 54 4.201 8.286 -4.839 1.00 0.00 C ATOM 905 CG ASN A 54 4.579 9.543 -4.079 1.00 0.00 C ATOM 906 OD1 ASN A 54 4.769 9.514 -2.863 1.00 0.00 O ATOM 907 ND2 ASN A 54 4.692 10.656 -4.796 1.00 0.00 N ATOM 0 H ASN A 54 2.733 8.244 -2.843 1.00 0.00 H new ATOM 0 HA ASN A 54 3.780 6.205 -4.536 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.950 8.091 -5.606 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.253 8.448 -5.353 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.945 11.533 -4.340 1.00 0.00 H new ATOM 0 HD22 ASN A 54 4.525 10.634 -5.802 1.00 0.00 H new ATOM 914 N TYR A 55 5.509 6.925 -1.949 1.00 0.00 N ATOM 915 CA TYR A 55 6.723 6.667 -1.190 1.00 0.00 C ATOM 916 C TYR A 55 7.117 5.187 -1.192 1.00 0.00 C ATOM 917 O TYR A 55 8.219 4.840 -0.763 1.00 0.00 O ATOM 918 CB TYR A 55 6.523 7.143 0.244 1.00 0.00 C ATOM 919 CG TYR A 55 6.491 8.651 0.379 1.00 0.00 C ATOM 920 CD1 TYR A 55 7.684 9.395 0.480 1.00 0.00 C ATOM 921 CD2 TYR A 55 5.267 9.349 0.399 1.00 0.00 C ATOM 922 CE1 TYR A 55 7.658 10.792 0.599 1.00 0.00 C ATOM 923 CE2 TYR A 55 5.232 10.747 0.518 1.00 0.00 C ATOM 924 CZ TYR A 55 6.431 11.461 0.618 1.00 0.00 C ATOM 925 OH TYR A 55 6.401 12.833 0.735 1.00 0.00 O ATOM 0 H TYR A 55 4.729 7.255 -1.381 1.00 0.00 H new ATOM 0 HA TYR A 55 7.535 7.214 -1.669 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.590 6.731 0.629 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.326 6.747 0.866 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.634 8.881 0.465 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.341 8.799 0.321 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.581 11.348 0.676 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.286 11.268 0.532 1.00 0.00 H new ATOM 0 HH TYR A 55 5.471 13.141 0.731 1.00 0.00 H new ATOM 935 N VAL A 56 6.232 4.314 -1.670 1.00 0.00 N ATOM 936 CA VAL A 56 6.525 2.885 -1.710 1.00 0.00 C ATOM 937 C VAL A 56 6.595 2.388 -3.151 1.00 0.00 C ATOM 938 O VAL A 56 5.818 2.815 -4.006 1.00 0.00 O ATOM 939 CB VAL A 56 5.467 2.067 -0.933 1.00 0.00 C ATOM 940 CG1 VAL A 56 4.074 2.334 -1.481 1.00 0.00 C ATOM 941 CG2 VAL A 56 5.789 0.575 -0.971 1.00 0.00 C ATOM 0 H VAL A 56 5.313 4.570 -2.032 1.00 0.00 H new ATOM 0 HA VAL A 56 7.494 2.741 -1.231 1.00 0.00 H new ATOM 0 HB VAL A 56 5.492 2.387 0.109 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.344 1.749 -0.921 1.00 0.00 H new ATOM 0 HG12 VAL A 56 3.841 3.394 -1.383 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.036 2.050 -2.533 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.029 0.024 -0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.803 0.232 -2.006 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.765 0.402 -0.518 1.00 0.00 H new ATOM 951 N GLU A 57 7.535 1.485 -3.409 1.00 0.00 N ATOM 952 CA GLU A 57 7.719 0.924 -4.743 1.00 0.00 C ATOM 953 C GLU A 57 7.966 -0.580 -4.667 1.00 0.00 C ATOM 954 O GLU A 57 8.513 -1.079 -3.683 1.00 0.00 O ATOM 955 CB GLU A 57 8.892 1.611 -5.450 1.00 0.00 C ATOM 956 CG GLU A 57 9.170 1.076 -6.847 1.00 0.00 C ATOM 957 CD GLU A 57 10.352 1.758 -7.510 1.00 0.00 C ATOM 958 OE1 GLU A 57 10.822 2.787 -6.979 1.00 0.00 O ATOM 959 OE2 GLU A 57 10.808 1.264 -8.563 1.00 0.00 O ATOM 0 H GLU A 57 8.184 1.125 -2.709 1.00 0.00 H new ATOM 0 HA GLU A 57 6.808 1.098 -5.315 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.688 2.680 -5.515 1.00 0.00 H new ATOM 0 HB3 GLU A 57 9.789 1.494 -4.842 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.359 0.004 -6.790 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.283 1.211 -7.467 1.00 0.00 H new ATOM 967 N ARG A 58 7.559 -1.297 -5.708 1.00 0.00 N ATOM 968 CA ARG A 58 7.739 -2.743 -5.751 1.00 0.00 C ATOM 969 C ARG A 58 9.214 -3.101 -5.898 1.00 0.00 C ATOM 970 O ARG A 58 9.952 -2.446 -6.633 1.00 0.00 O ATOM 971 CB ARG A 58 6.938 -3.350 -6.904 1.00 0.00 C ATOM 972 CG ARG A 58 6.985 -4.867 -6.934 1.00 0.00 C ATOM 973 CD ARG A 58 6.101 -5.435 -8.032 1.00 0.00 C ATOM 974 NE ARG A 58 6.200 -6.891 -8.107 1.00 0.00 N ATOM 975 CZ ARG A 58 5.301 -7.670 -8.709 1.00 0.00 C ATOM 976 NH1 ARG A 58 4.234 -7.142 -9.296 1.00 0.00 N ATOM 977 NH2 ARG A 58 5.474 -8.985 -8.721 1.00 0.00 N ATOM 0 H ARG A 58 7.104 -0.902 -6.531 1.00 0.00 H new ATOM 0 HA ARG A 58 7.372 -3.156 -4.811 1.00 0.00 H new ATOM 0 HB2 ARG A 58 5.900 -3.027 -6.826 1.00 0.00 H new ATOM 0 HB3 ARG A 58 7.322 -2.963 -7.848 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.013 -5.196 -7.087 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.665 -5.260 -5.969 1.00 0.00 H new ATOM 0 HD2 ARG A 58 5.065 -5.150 -7.849 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.387 -5.001 -8.990 1.00 0.00 H new ATOM 0 HE ARG A 58 7.007 -7.339 -7.672 1.00 0.00 H new ATOM 0 HH11 ARG A 58 4.096 -6.131 -9.289 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.552 -7.747 -9.754 1.00 0.00 H new ATOM 0 HH21 ARG A 58 6.292 -9.396 -8.271 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.789 -9.585 -9.180 1.00 0.00 H new ATOM 991 N LYS A 59 9.638 -4.148 -5.194 1.00 0.00 N ATOM 992 CA LYS A 59 11.026 -4.594 -5.247 1.00 0.00 C ATOM 993 C LYS A 59 11.976 -3.481 -4.816 1.00 0.00 C ATOM 994 O LYS A 59 12.367 -3.464 -3.630 1.00 0.00 O ATOM 995 CB LYS A 59 11.376 -5.061 -6.661 1.00 0.00 C ATOM 996 CG LYS A 59 10.734 -6.387 -7.039 1.00 0.00 C ATOM 997 CD LYS A 59 11.039 -6.761 -8.480 1.00 0.00 C ATOM 998 CE LYS A 59 10.318 -8.036 -8.890 1.00 0.00 C ATOM 999 NZ LYS A 59 10.760 -8.524 -10.226 1.00 0.00 N ATOM 0 H LYS A 59 9.040 -4.702 -4.581 1.00 0.00 H new ATOM 0 HA LYS A 59 11.140 -5.428 -4.555 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.063 -4.299 -7.375 1.00 0.00 H new ATOM 0 HB3 LYS A 59 12.459 -5.153 -6.747 1.00 0.00 H new ATOM 0 HG2 LYS A 59 11.096 -7.171 -6.374 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.655 -6.323 -6.899 1.00 0.00 H new ATOM 0 HD2 LYS A 59 10.742 -5.946 -9.139 1.00 0.00 H new ATOM 0 HD3 LYS A 59 12.114 -6.894 -8.603 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.498 -8.810 -8.144 1.00 0.00 H new ATOM 0 HE3 LYS A 59 9.243 -7.855 -8.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 10.244 -9.394 -10.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.565 -7.797 -10.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 11.781 -8.722 -10.203 1.00 0.00 H new TER 1013 LYS A 59