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 Single : A 1 MET CE :methyl 165:sc= -0.0169 (180deg=-0.269) USER MOD Single : A 1 MET N :NH3+ -169:sc= 0 (180deg=-0.113) USER MOD Single : A 2 THR OG1 : rot -57:sc= 0.41 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -1.19 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 17 GLN : amide:sc= -0.0121 K(o=-0.012,f=-1.3) USER MOD Single : A 19 GLN : amide:sc= -0.0094 K(o=-0.0094,f=-1.2) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -149:sc= -0.247 (180deg=-0.708) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0328) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -2.68! C(o=-2.7!,f=-10!) USER MOD Single : A 46 ASN : amide:sc= -0.305 X(o=-0.31,f=-0.29) USER MOD Single : A 48 THR OG1 : rot 15:sc= 0.395 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 59:sc= 0.0782 USER MOD Single : A 54 ASN : amide:sc= -0.0662 X(o=-0.066,f=-0.074) 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 -4.434 -12.104 -13.357 1.00 0.00 N ATOM 2 CA MET A 1 -5.774 -12.561 -12.900 1.00 0.00 C ATOM 3 C MET A 1 -5.793 -12.796 -11.393 1.00 0.00 C ATOM 4 O MET A 1 -5.242 -13.780 -10.901 1.00 0.00 O ATOM 5 CB MET A 1 -6.136 -13.850 -13.642 1.00 0.00 C ATOM 6 CG MET A 1 -6.427 -13.640 -15.118 1.00 0.00 C ATOM 7 SD MET A 1 -6.821 -15.177 -15.974 1.00 0.00 S ATOM 8 CE MET A 1 -8.424 -15.557 -15.271 1.00 0.00 C ATOM 0 H1 MET A 1 -4.497 -11.775 -14.342 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.108 -11.324 -12.751 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.759 -12.893 -13.298 1.00 0.00 H new ATOM 0 HA MET A 1 -6.508 -11.786 -13.121 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.316 -14.561 -13.539 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.009 -14.299 -13.168 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.260 -12.945 -15.225 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.562 -13.176 -15.592 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.916 -16.317 -15.878 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.296 -15.930 -14.255 1.00 0.00 H new ATOM 0 HE3 MET A 1 -9.036 -14.655 -15.252 1.00 0.00 H new ATOM 20 N THR A 2 -6.433 -11.879 -10.668 1.00 0.00 N ATOM 21 CA THR A 2 -6.541 -11.962 -9.209 1.00 0.00 C ATOM 22 C THR A 2 -5.189 -12.245 -8.550 1.00 0.00 C ATOM 23 O THR A 2 -5.114 -12.965 -7.553 1.00 0.00 O ATOM 24 CB THR A 2 -7.572 -13.024 -8.801 1.00 0.00 C ATOM 25 OG1 THR A 2 -7.877 -12.918 -7.422 1.00 0.00 O ATOM 26 CG2 THR A 2 -7.129 -14.451 -9.062 1.00 0.00 C ATOM 0 H THR A 2 -6.890 -11.061 -11.071 1.00 0.00 H new ATOM 0 HA THR A 2 -6.880 -10.989 -8.854 1.00 0.00 H new ATOM 0 HB THR A 2 -8.443 -12.821 -9.425 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.054 -13.005 -6.897 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.913 -15.139 -8.746 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.937 -14.583 -10.127 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.218 -14.657 -8.501 1.00 0.00 H new ATOM 34 N GLU A 3 -4.127 -11.679 -9.112 1.00 0.00 N ATOM 35 CA GLU A 3 -2.784 -11.874 -8.576 1.00 0.00 C ATOM 36 C GLU A 3 -2.422 -10.776 -7.581 1.00 0.00 C ATOM 37 O GLU A 3 -2.617 -9.590 -7.851 1.00 0.00 O ATOM 38 CB GLU A 3 -1.760 -11.905 -9.711 1.00 0.00 C ATOM 39 CG GLU A 3 -1.855 -13.148 -10.583 1.00 0.00 C ATOM 40 CD GLU A 3 -0.823 -13.168 -11.695 1.00 0.00 C ATOM 41 OE1 GLU A 3 -0.672 -14.225 -12.343 1.00 0.00 O ATOM 42 OE2 GLU A 3 -0.166 -12.129 -11.918 1.00 0.00 O ATOM 0 H GLU A 3 -4.169 -11.082 -9.938 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.769 -12.829 -8.052 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.895 -11.022 -10.336 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.758 -11.845 -9.287 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.728 -14.033 -9.960 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.853 -13.205 -11.019 1.00 0.00 H new ATOM 50 N GLU A 4 -1.893 -11.179 -6.430 1.00 0.00 N ATOM 51 CA GLU A 4 -1.502 -10.229 -5.395 1.00 0.00 C ATOM 52 C GLU A 4 -0.127 -9.641 -5.685 1.00 0.00 C ATOM 53 O GLU A 4 0.732 -10.295 -6.276 1.00 0.00 O ATOM 54 CB GLU A 4 -1.496 -10.904 -4.021 1.00 0.00 C ATOM 55 CG GLU A 4 -2.887 -11.196 -3.476 1.00 0.00 C ATOM 56 CD GLU A 4 -2.856 -11.880 -2.121 1.00 0.00 C ATOM 57 OE1 GLU A 4 -3.934 -12.029 -1.508 1.00 0.00 O ATOM 58 OE2 GLU A 4 -1.755 -12.268 -1.672 1.00 0.00 O ATOM 0 H GLU A 4 -1.725 -12.156 -6.191 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.233 -9.420 -5.392 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.938 -11.838 -4.087 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.965 -10.265 -3.315 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.444 -10.262 -3.394 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.425 -11.827 -4.184 1.00 0.00 H new ATOM 66 N VAL A 5 0.068 -8.398 -5.265 1.00 0.00 N ATOM 67 CA VAL A 5 1.330 -7.703 -5.472 1.00 0.00 C ATOM 68 C VAL A 5 2.010 -7.408 -4.135 1.00 0.00 C ATOM 69 O VAL A 5 1.387 -6.878 -3.216 1.00 0.00 O ATOM 70 CB VAL A 5 1.102 -6.385 -6.244 1.00 0.00 C ATOM 71 CG1 VAL A 5 2.413 -5.635 -6.460 1.00 0.00 C ATOM 72 CG2 VAL A 5 0.410 -6.660 -7.571 1.00 0.00 C ATOM 0 H VAL A 5 -0.638 -7.848 -4.776 1.00 0.00 H new ATOM 0 HA VAL A 5 1.979 -8.351 -6.061 1.00 0.00 H new ATOM 0 HB VAL A 5 0.454 -5.748 -5.641 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.218 -4.712 -7.006 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.860 -5.398 -5.495 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.099 -6.258 -7.034 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.257 -5.721 -8.103 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.031 -7.322 -8.175 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.554 -7.135 -7.387 1.00 0.00 H new ATOM 82 N ILE A 6 3.290 -7.755 -4.031 1.00 0.00 N ATOM 83 CA ILE A 6 4.045 -7.522 -2.802 1.00 0.00 C ATOM 84 C ILE A 6 5.137 -6.476 -3.009 1.00 0.00 C ATOM 85 O ILE A 6 6.043 -6.662 -3.820 1.00 0.00 O ATOM 86 CB ILE A 6 4.686 -8.824 -2.279 1.00 0.00 C ATOM 87 CG1 ILE A 6 3.637 -9.940 -2.218 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.318 -8.592 -0.910 1.00 0.00 C ATOM 89 CD1 ILE A 6 4.168 -11.249 -1.673 1.00 0.00 C ATOM 0 H ILE A 6 3.825 -8.197 -4.779 1.00 0.00 H new ATOM 0 HA ILE A 6 3.333 -7.153 -2.063 1.00 0.00 H new ATOM 0 HB ILE A 6 5.474 -9.132 -2.966 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.804 -9.610 -1.597 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.241 -10.108 -3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.766 -9.520 -0.554 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.088 -7.824 -0.990 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.552 -8.266 -0.206 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.368 -11.989 -1.661 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.981 -11.604 -2.307 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.538 -11.098 -0.659 1.00 0.00 H new ATOM 101 N VAL A 7 5.046 -5.376 -2.266 1.00 0.00 N ATOM 102 CA VAL A 7 6.031 -4.304 -2.365 1.00 0.00 C ATOM 103 C VAL A 7 6.497 -3.857 -0.981 1.00 0.00 C ATOM 104 O VAL A 7 5.837 -4.128 0.022 1.00 0.00 O ATOM 105 CB VAL A 7 5.471 -3.091 -3.140 1.00 0.00 C ATOM 106 CG1 VAL A 7 5.101 -3.492 -4.559 1.00 0.00 C ATOM 107 CG2 VAL A 7 4.268 -2.492 -2.426 1.00 0.00 C ATOM 0 H VAL A 7 4.302 -5.204 -1.590 1.00 0.00 H new ATOM 0 HA VAL A 7 6.883 -4.704 -2.915 1.00 0.00 H new ATOM 0 HB VAL A 7 6.250 -2.330 -3.184 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.708 -2.626 -5.091 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.986 -3.864 -5.075 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.343 -4.275 -4.530 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.895 -1.640 -2.994 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.483 -3.244 -2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.563 -2.163 -1.430 1.00 0.00 H new ATOM 117 N ILE A 8 7.640 -3.174 -0.931 1.00 0.00 N ATOM 118 CA ILE A 8 8.190 -2.698 0.335 1.00 0.00 C ATOM 119 C ILE A 8 8.267 -1.176 0.369 1.00 0.00 C ATOM 120 O ILE A 8 8.792 -0.548 -0.550 1.00 0.00 O ATOM 121 CB ILE A 8 9.592 -3.285 0.596 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.559 -4.807 0.409 1.00 0.00 C ATOM 123 CG2 ILE A 8 10.067 -2.912 1.998 1.00 0.00 C ATOM 124 CD1 ILE A 8 10.888 -5.491 0.648 1.00 0.00 C ATOM 0 H ILE A 8 8.201 -2.939 -1.750 1.00 0.00 H new ATOM 0 HA ILE A 8 7.513 -3.037 1.119 1.00 0.00 H new ATOM 0 HB ILE A 8 10.299 -2.866 -0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.819 -5.229 1.088 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.225 -5.030 -0.604 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.058 -3.332 2.170 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.112 -1.827 2.090 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.371 -3.310 2.736 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.777 -6.565 0.495 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.629 -5.100 -0.049 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.216 -5.302 1.670 1.00 0.00 H new ATOM 136 N ALA A 9 7.736 -0.592 1.439 1.00 0.00 N ATOM 137 CA ALA A 9 7.731 0.856 1.605 1.00 0.00 C ATOM 138 C ALA A 9 9.111 1.375 2.006 1.00 0.00 C ATOM 139 O ALA A 9 9.870 0.686 2.686 1.00 0.00 O ATOM 140 CB ALA A 9 6.681 1.258 2.637 1.00 0.00 C ATOM 0 H ALA A 9 7.302 -1.103 2.207 1.00 0.00 H new ATOM 0 HA ALA A 9 7.477 1.310 0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.683 2.342 2.755 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.697 0.932 2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.912 0.788 3.593 1.00 0.00 H new ATOM 146 N LYS A 10 9.425 2.593 1.573 1.00 0.00 N ATOM 147 CA LYS A 10 10.712 3.215 1.881 1.00 0.00 C ATOM 148 C LYS A 10 10.548 4.432 2.797 1.00 0.00 C ATOM 149 O LYS A 10 11.512 4.880 3.417 1.00 0.00 O ATOM 150 CB LYS A 10 11.426 3.632 0.591 1.00 0.00 C ATOM 151 CG LYS A 10 11.841 2.462 -0.283 1.00 0.00 C ATOM 152 CD LYS A 10 12.540 2.935 -1.551 1.00 0.00 C ATOM 153 CE LYS A 10 13.896 3.552 -1.244 1.00 0.00 C ATOM 154 NZ LYS A 10 14.611 3.970 -2.483 1.00 0.00 N ATOM 0 H LYS A 10 8.805 3.171 1.006 1.00 0.00 H new ATOM 0 HA LYS A 10 11.314 2.474 2.406 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.769 4.287 0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.311 4.214 0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.506 1.805 0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.962 1.874 -0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.668 2.094 -2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.914 3.666 -2.062 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.762 4.416 -0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 10 14.507 2.833 -0.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.530 4.385 -2.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.762 3.141 -3.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.041 4.675 -2.992 1.00 0.00 H new ATOM 168 N TRP A 11 9.329 4.963 2.877 1.00 0.00 N ATOM 169 CA TRP A 11 9.055 6.127 3.720 1.00 0.00 C ATOM 170 C TRP A 11 7.671 6.027 4.359 1.00 0.00 C ATOM 171 O TRP A 11 6.690 5.689 3.696 1.00 0.00 O ATOM 172 CB TRP A 11 9.152 7.424 2.908 1.00 0.00 C ATOM 173 CG TRP A 11 10.507 7.677 2.319 1.00 0.00 C ATOM 174 CD1 TRP A 11 11.643 8.022 2.997 1.00 0.00 C ATOM 175 CD2 TRP A 11 10.864 7.624 0.932 1.00 0.00 C ATOM 176 NE1 TRP A 11 12.693 8.182 2.121 1.00 0.00 N ATOM 177 CE2 TRP A 11 12.249 7.944 0.847 1.00 0.00 C ATOM 178 CE3 TRP A 11 10.156 7.330 -0.262 1.00 0.00 C ATOM 179 CZ2 TRP A 11 12.939 7.985 -0.385 1.00 0.00 C ATOM 180 CZ3 TRP A 11 10.841 7.371 -1.485 1.00 0.00 C ATOM 181 CH2 TRP A 11 12.221 7.696 -1.538 1.00 0.00 C ATOM 0 H TRP A 11 8.518 4.608 2.371 1.00 0.00 H new ATOM 0 HA TRP A 11 9.807 6.144 4.509 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.418 7.392 2.103 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.884 8.263 3.550 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.708 8.151 4.067 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.647 8.436 2.379 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.106 7.079 -0.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 13.989 8.233 -0.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.310 7.152 -2.400 1.00 0.00 H new ATOM 0 HH2 TRP A 11 12.723 7.719 -2.494 1.00 0.00 H new ATOM 192 N ASP A 12 7.608 6.320 5.654 1.00 0.00 N ATOM 193 CA ASP A 12 6.355 6.259 6.401 1.00 0.00 C ATOM 194 C ASP A 12 5.309 7.210 5.824 1.00 0.00 C ATOM 195 O ASP A 12 5.549 8.410 5.683 1.00 0.00 O ATOM 196 CB ASP A 12 6.604 6.578 7.877 1.00 0.00 C ATOM 197 CG ASP A 12 7.100 7.995 8.091 1.00 0.00 C ATOM 198 OD1 ASP A 12 7.602 8.602 7.122 1.00 0.00 O ATOM 199 OD2 ASP A 12 6.986 8.498 9.229 1.00 0.00 O ATOM 0 H ASP A 12 8.414 6.604 6.211 1.00 0.00 H new ATOM 0 HA ASP A 12 5.965 5.245 6.314 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.681 6.432 8.437 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.335 5.876 8.278 1.00 0.00 H new ATOM 205 N TYR A 13 4.144 6.657 5.499 1.00 0.00 N ATOM 206 CA TYR A 13 3.042 7.436 4.940 1.00 0.00 C ATOM 207 C TYR A 13 1.758 7.211 5.731 1.00 0.00 C ATOM 208 O TYR A 13 1.467 6.093 6.153 1.00 0.00 O ATOM 209 CB TYR A 13 2.808 7.062 3.474 1.00 0.00 C ATOM 210 CG TYR A 13 1.727 7.883 2.804 1.00 0.00 C ATOM 211 CD1 TYR A 13 0.371 7.472 2.821 1.00 0.00 C ATOM 212 CD2 TYR A 13 2.053 9.084 2.141 1.00 0.00 C ATOM 213 CE1 TYR A 13 -0.622 8.244 2.195 1.00 0.00 C ATOM 214 CE2 TYR A 13 1.065 9.857 1.515 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.267 9.434 1.545 1.00 0.00 C ATOM 216 OH TYR A 13 -1.235 10.192 0.931 1.00 0.00 O ATOM 0 H TYR A 13 3.937 5.665 5.614 1.00 0.00 H new ATOM 0 HA TYR A 13 3.316 8.489 5.004 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.740 7.185 2.923 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.540 6.007 3.415 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.098 6.555 3.321 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.081 9.414 2.115 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.653 7.922 2.215 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.332 10.775 1.012 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.823 10.985 0.529 1.00 0.00 H new ATOM 226 N THR A 14 0.989 8.276 5.916 1.00 0.00 N ATOM 227 CA THR A 14 -0.271 8.189 6.642 1.00 0.00 C ATOM 228 C THR A 14 -1.448 8.281 5.677 1.00 0.00 C ATOM 229 O THR A 14 -1.436 9.080 4.742 1.00 0.00 O ATOM 230 CB THR A 14 -0.361 9.300 7.691 1.00 0.00 C ATOM 231 OG1 THR A 14 0.716 9.212 8.609 1.00 0.00 O ATOM 232 CG2 THR A 14 -1.645 9.272 8.491 1.00 0.00 C ATOM 0 H THR A 14 1.216 9.210 5.574 1.00 0.00 H new ATOM 0 HA THR A 14 -0.310 7.225 7.150 1.00 0.00 H new ATOM 0 HB THR A 14 -0.326 10.231 7.125 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.642 9.931 9.270 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.640 10.087 9.215 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.495 9.389 7.819 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.726 8.320 9.016 1.00 0.00 H new ATOM 240 N ALA A 15 -2.459 7.452 5.907 1.00 0.00 N ATOM 241 CA ALA A 15 -3.642 7.428 5.063 1.00 0.00 C ATOM 242 C ALA A 15 -4.298 8.802 4.971 1.00 0.00 C ATOM 243 O ALA A 15 -4.519 9.461 5.988 1.00 0.00 O ATOM 244 CB ALA A 15 -4.629 6.410 5.610 1.00 0.00 C ATOM 0 H ALA A 15 -2.480 6.784 6.677 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.338 7.145 4.055 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.518 6.389 4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.167 5.423 5.618 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.911 6.687 6.626 1.00 0.00 H new ATOM 250 N GLN A 16 -4.622 9.228 3.751 1.00 0.00 N ATOM 251 CA GLN A 16 -5.272 10.524 3.553 1.00 0.00 C ATOM 252 C GLN A 16 -6.678 10.516 4.149 1.00 0.00 C ATOM 253 O GLN A 16 -7.223 11.560 4.509 1.00 0.00 O ATOM 254 CB GLN A 16 -5.353 10.864 2.065 1.00 0.00 C ATOM 255 CG GLN A 16 -4.010 11.172 1.433 1.00 0.00 C ATOM 256 CD GLN A 16 -4.115 11.414 -0.059 1.00 0.00 C ATOM 257 OE1 GLN A 16 -4.880 10.745 -0.754 1.00 0.00 O ATOM 258 NE2 GLN A 16 -3.350 12.376 -0.559 1.00 0.00 N ATOM 0 H GLN A 16 -4.448 8.703 2.894 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.673 11.280 4.060 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.810 10.028 1.535 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.011 11.723 1.934 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.580 12.052 1.911 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.327 10.343 1.617 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.730 12.906 0.054 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.382 12.586 -1.557 1.00 0.00 H new ATOM 267 N GLN A 17 -7.253 9.321 4.254 1.00 0.00 N ATOM 268 CA GLN A 17 -8.589 9.143 4.808 1.00 0.00 C ATOM 269 C GLN A 17 -8.607 7.951 5.762 1.00 0.00 C ATOM 270 O GLN A 17 -7.639 7.197 5.838 1.00 0.00 O ATOM 271 CB GLN A 17 -9.606 8.925 3.684 1.00 0.00 C ATOM 272 CG GLN A 17 -9.854 10.160 2.834 1.00 0.00 C ATOM 273 CD GLN A 17 -10.698 9.867 1.609 1.00 0.00 C ATOM 274 OE1 GLN A 17 -10.790 8.722 1.163 1.00 0.00 O ATOM 275 NE2 GLN A 17 -11.321 10.902 1.057 1.00 0.00 N ATOM 0 H GLN A 17 -6.807 8.453 3.958 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.860 10.044 5.358 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.256 8.117 3.041 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.551 8.599 4.119 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.350 10.919 3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.898 10.578 2.520 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -11.217 11.834 1.459 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.903 10.765 0.231 1.00 0.00 H new ATOM 284 N ASP A 18 -9.705 7.783 6.487 1.00 0.00 N ATOM 285 CA ASP A 18 -9.826 6.675 7.428 1.00 0.00 C ATOM 286 C ASP A 18 -10.007 5.349 6.697 1.00 0.00 C ATOM 287 O ASP A 18 -9.634 4.292 7.207 1.00 0.00 O ATOM 288 CB ASP A 18 -10.994 6.907 8.388 1.00 0.00 C ATOM 289 CG ASP A 18 -10.732 8.043 9.357 1.00 0.00 C ATOM 290 OD1 ASP A 18 -9.549 8.387 9.565 1.00 0.00 O ATOM 291 OD2 ASP A 18 -11.711 8.589 9.910 1.00 0.00 O ATOM 0 H ASP A 18 -10.520 8.395 6.443 1.00 0.00 H new ATOM 0 HA ASP A 18 -8.901 6.627 8.003 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -11.895 7.124 7.814 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -11.186 5.992 8.949 1.00 0.00 H new ATOM 297 N GLN A 19 -10.588 5.411 5.505 1.00 0.00 N ATOM 298 CA GLN A 19 -10.826 4.213 4.707 1.00 0.00 C ATOM 299 C GLN A 19 -9.523 3.620 4.171 1.00 0.00 C ATOM 300 O GLN A 19 -9.469 2.439 3.827 1.00 0.00 O ATOM 301 CB GLN A 19 -11.763 4.530 3.540 1.00 0.00 C ATOM 302 CG GLN A 19 -13.196 4.808 3.965 1.00 0.00 C ATOM 303 CD GLN A 19 -14.056 5.302 2.817 1.00 0.00 C ATOM 304 OE1 GLN A 19 -13.545 5.796 1.812 1.00 0.00 O ATOM 305 NE2 GLN A 19 -15.370 5.171 2.961 1.00 0.00 N ATOM 0 H GLN A 19 -10.903 6.278 5.069 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.291 3.475 5.360 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.378 5.396 3.002 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.756 3.693 2.842 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.633 3.898 4.377 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.198 5.551 4.762 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.751 4.756 3.811 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -15.998 5.486 2.221 1.00 0.00 H new ATOM 314 N GLU A 20 -8.473 4.433 4.103 1.00 0.00 N ATOM 315 CA GLU A 20 -7.181 3.959 3.606 1.00 0.00 C ATOM 316 C GLU A 20 -6.406 3.256 4.715 1.00 0.00 C ATOM 317 O GLU A 20 -6.896 3.115 5.836 1.00 0.00 O ATOM 318 CB GLU A 20 -6.335 5.083 2.989 1.00 0.00 C ATOM 319 CG GLU A 20 -7.099 6.359 2.691 1.00 0.00 C ATOM 320 CD GLU A 20 -6.302 7.331 1.844 1.00 0.00 C ATOM 321 OE1 GLU A 20 -5.057 7.279 1.899 1.00 0.00 O ATOM 322 OE2 GLU A 20 -6.925 8.141 1.127 1.00 0.00 O ATOM 0 H GLU A 20 -8.488 5.414 4.382 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.392 3.246 2.809 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.515 5.317 3.668 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.889 4.718 2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.027 6.111 2.176 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.374 6.841 3.629 1.00 0.00 H new ATOM 330 N LEU A 21 -5.207 2.795 4.386 1.00 0.00 N ATOM 331 CA LEU A 21 -4.368 2.078 5.336 1.00 0.00 C ATOM 332 C LEU A 21 -3.060 2.820 5.591 1.00 0.00 C ATOM 333 O LEU A 21 -2.451 3.366 4.670 1.00 0.00 O ATOM 334 CB LEU A 21 -4.076 0.677 4.789 1.00 0.00 C ATOM 335 CG LEU A 21 -3.517 -0.326 5.795 1.00 0.00 C ATOM 336 CD1 LEU A 21 -4.637 -0.885 6.660 1.00 0.00 C ATOM 337 CD2 LEU A 21 -2.786 -1.449 5.067 1.00 0.00 C ATOM 0 H LEU A 21 -4.791 2.906 3.461 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.900 2.005 6.285 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.998 0.270 4.373 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.368 0.769 3.965 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.805 0.184 6.444 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.224 -1.599 7.373 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.120 -0.071 7.200 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.370 -1.386 6.027 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.392 -2.158 5.795 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.479 -1.961 4.400 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.964 -1.031 4.486 1.00 0.00 H new ATOM 349 N ASP A 22 -2.631 2.829 6.849 1.00 0.00 N ATOM 350 CA ASP A 22 -1.392 3.496 7.232 1.00 0.00 C ATOM 351 C ASP A 22 -0.196 2.582 6.982 1.00 0.00 C ATOM 352 O ASP A 22 -0.265 1.376 7.222 1.00 0.00 O ATOM 353 CB ASP A 22 -1.443 3.897 8.709 1.00 0.00 C ATOM 354 CG ASP A 22 -0.306 4.821 9.105 1.00 0.00 C ATOM 355 OD1 ASP A 22 -0.338 5.350 10.235 1.00 0.00 O ATOM 356 OD2 ASP A 22 0.619 5.014 8.287 1.00 0.00 O ATOM 0 H ASP A 22 -3.124 2.381 7.621 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.280 4.394 6.624 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.394 4.389 8.915 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.408 2.999 9.326 1.00 0.00 H new ATOM 362 N ILE A 23 0.901 3.158 6.501 1.00 0.00 N ATOM 363 CA ILE A 23 2.110 2.389 6.226 1.00 0.00 C ATOM 364 C ILE A 23 3.313 3.011 6.933 1.00 0.00 C ATOM 365 O ILE A 23 3.244 4.149 7.397 1.00 0.00 O ATOM 366 CB ILE A 23 2.379 2.287 4.704 1.00 0.00 C ATOM 367 CG1 ILE A 23 2.766 3.652 4.119 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.149 1.736 3.994 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.206 3.598 2.671 1.00 0.00 C ATOM 0 H ILE A 23 0.978 4.154 6.294 1.00 0.00 H new ATOM 0 HA ILE A 23 1.956 1.381 6.611 1.00 0.00 H new ATOM 0 HB ILE A 23 3.216 1.606 4.549 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.915 4.327 4.205 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.572 4.077 4.717 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.347 1.667 2.924 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.917 0.745 4.384 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.302 2.401 4.165 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.463 4.601 2.331 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.078 2.950 2.580 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.395 3.204 2.059 1.00 0.00 H new ATOM 381 N LYS A 24 4.411 2.265 7.022 1.00 0.00 N ATOM 382 CA LYS A 24 5.611 2.766 7.687 1.00 0.00 C ATOM 383 C LYS A 24 6.764 2.938 6.705 1.00 0.00 C ATOM 384 O LYS A 24 6.616 2.711 5.503 1.00 0.00 O ATOM 385 CB LYS A 24 6.033 1.831 8.822 1.00 0.00 C ATOM 386 CG LYS A 24 4.953 1.604 9.866 1.00 0.00 C ATOM 387 CD LYS A 24 5.369 0.534 10.865 1.00 0.00 C ATOM 388 CE LYS A 24 4.380 0.413 12.016 1.00 0.00 C ATOM 389 NZ LYS A 24 5.020 0.706 13.329 1.00 0.00 N ATOM 0 H LYS A 24 4.495 1.321 6.646 1.00 0.00 H new ATOM 0 HA LYS A 24 5.366 3.743 8.103 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.323 0.869 8.399 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.916 2.244 9.310 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.750 2.537 10.392 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.026 1.307 9.375 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.451 -0.426 10.355 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.357 0.771 11.259 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.549 1.100 11.855 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.962 -0.594 12.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.315 0.613 14.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.797 0.034 13.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.396 1.675 13.323 1.00 0.00 H new ATOM 403 N LYS A 25 7.906 3.365 7.231 1.00 0.00 N ATOM 404 CA LYS A 25 9.096 3.603 6.424 1.00 0.00 C ATOM 405 C LYS A 25 9.626 2.325 5.778 1.00 0.00 C ATOM 406 O LYS A 25 9.868 2.287 4.573 1.00 0.00 O ATOM 407 CB LYS A 25 10.187 4.233 7.290 1.00 0.00 C ATOM 408 CG LYS A 25 11.427 4.636 6.512 1.00 0.00 C ATOM 409 CD LYS A 25 12.367 5.484 7.355 1.00 0.00 C ATOM 410 CE LYS A 25 11.779 6.855 7.655 1.00 0.00 C ATOM 411 NZ LYS A 25 11.588 7.664 6.420 1.00 0.00 N ATOM 0 H LYS A 25 8.033 3.555 8.225 1.00 0.00 H new ATOM 0 HA LYS A 25 8.814 4.282 5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.780 5.113 7.789 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.472 3.527 8.070 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.950 3.742 6.171 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.134 5.193 5.622 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.581 4.968 8.291 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.316 5.602 6.832 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.821 6.735 8.161 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.437 7.389 8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.702 8.673 6.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.295 7.385 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.633 7.500 6.042 1.00 0.00 H new ATOM 425 N ASN A 26 9.832 1.294 6.588 1.00 0.00 N ATOM 426 CA ASN A 26 10.365 0.025 6.093 1.00 0.00 C ATOM 427 C ASN A 26 9.307 -1.079 6.025 1.00 0.00 C ATOM 428 O ASN A 26 9.585 -2.170 5.526 1.00 0.00 O ATOM 429 CB ASN A 26 11.526 -0.434 6.979 1.00 0.00 C ATOM 430 CG ASN A 26 12.734 0.475 6.870 1.00 0.00 C ATOM 431 OD1 ASN A 26 12.951 1.118 5.843 1.00 0.00 O ATOM 432 ND2 ASN A 26 13.531 0.534 7.932 1.00 0.00 N ATOM 0 H ASN A 26 9.639 1.309 7.590 1.00 0.00 H new ATOM 0 HA ASN A 26 10.712 0.204 5.075 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.195 -0.470 8.017 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.812 -1.448 6.701 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.359 1.129 7.916 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.314 -0.016 8.763 1.00 0.00 H new ATOM 439 N GLU A 27 8.105 -0.814 6.529 1.00 0.00 N ATOM 440 CA GLU A 27 7.042 -1.816 6.510 1.00 0.00 C ATOM 441 C GLU A 27 6.749 -2.279 5.080 1.00 0.00 C ATOM 442 O GLU A 27 6.854 -1.505 4.132 1.00 0.00 O ATOM 443 CB GLU A 27 5.770 -1.256 7.161 1.00 0.00 C ATOM 444 CG GLU A 27 4.563 -2.178 7.043 1.00 0.00 C ATOM 445 CD GLU A 27 3.270 -1.528 7.496 1.00 0.00 C ATOM 446 OE1 GLU A 27 3.324 -0.405 8.039 1.00 0.00 O ATOM 447 OE2 GLU A 27 2.200 -2.144 7.305 1.00 0.00 O ATOM 0 H GLU A 27 7.843 0.077 6.952 1.00 0.00 H new ATOM 0 HA GLU A 27 7.380 -2.680 7.083 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.967 -1.064 8.216 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.530 -0.297 6.702 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.458 -2.498 6.006 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.739 -3.075 7.637 1.00 0.00 H new ATOM 455 N ARG A 28 6.378 -3.551 4.942 1.00 0.00 N ATOM 456 CA ARG A 28 6.065 -4.127 3.648 1.00 0.00 C ATOM 457 C ARG A 28 4.557 -4.215 3.443 1.00 0.00 C ATOM 458 O ARG A 28 3.845 -4.793 4.264 1.00 0.00 O ATOM 459 CB ARG A 28 6.678 -5.520 3.552 1.00 0.00 C ATOM 460 CG ARG A 28 8.186 -5.540 3.747 1.00 0.00 C ATOM 461 CD ARG A 28 8.758 -6.937 3.572 1.00 0.00 C ATOM 462 NE ARG A 28 8.485 -7.784 4.730 1.00 0.00 N ATOM 463 CZ ARG A 28 7.354 -8.462 4.914 1.00 0.00 C ATOM 464 NH1 ARG A 28 6.402 -8.465 3.988 1.00 0.00 N ATOM 465 NH2 ARG A 28 7.181 -9.160 6.028 1.00 0.00 N ATOM 0 H ARG A 28 6.288 -4.202 5.722 1.00 0.00 H new ATOM 0 HA ARG A 28 6.480 -3.485 2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.215 -6.163 4.301 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.441 -5.945 2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.654 -4.863 3.032 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.429 -5.170 4.743 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.333 -7.395 2.679 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.835 -6.872 3.415 1.00 0.00 H new ATOM 0 HE ARG A 28 9.208 -7.861 5.445 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.532 -7.943 3.121 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.541 -8.989 4.143 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.912 -9.176 6.739 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.317 -9.681 6.174 1.00 0.00 H new ATOM 479 N LEU A 29 4.072 -3.633 2.354 1.00 0.00 N ATOM 480 CA LEU A 29 2.650 -3.640 2.056 1.00 0.00 C ATOM 481 C LEU A 29 2.343 -4.445 0.798 1.00 0.00 C ATOM 482 O LEU A 29 3.157 -4.524 -0.122 1.00 0.00 O ATOM 483 CB LEU A 29 2.159 -2.208 1.873 1.00 0.00 C ATOM 484 CG LEU A 29 2.017 -1.373 3.148 1.00 0.00 C ATOM 485 CD1 LEU A 29 0.723 -1.715 3.878 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.215 -1.557 4.065 1.00 0.00 C ATOM 0 H LEU A 29 4.645 -3.150 1.663 1.00 0.00 H new ATOM 0 HA LEU A 29 2.135 -4.111 2.893 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.846 -1.694 1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.190 -2.239 1.375 1.00 0.00 H new ATOM 0 HG LEU A 29 1.979 -0.324 2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.644 -1.109 4.781 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.127 -1.510 3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.726 -2.771 4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.084 -0.951 4.961 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.300 -2.607 4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.122 -1.246 3.546 1.00 0.00 H new ATOM 498 N TRP A 30 1.152 -5.034 0.769 1.00 0.00 N ATOM 499 CA TRP A 30 0.710 -5.827 -0.367 1.00 0.00 C ATOM 500 C TRP A 30 -0.266 -5.027 -1.228 1.00 0.00 C ATOM 501 O TRP A 30 -1.346 -4.652 -0.771 1.00 0.00 O ATOM 502 CB TRP A 30 0.068 -7.123 0.129 1.00 0.00 C ATOM 503 CG TRP A 30 0.985 -7.921 1.008 1.00 0.00 C ATOM 504 CD1 TRP A 30 2.236 -8.363 0.688 1.00 0.00 C ATOM 505 CD2 TRP A 30 0.732 -8.363 2.345 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.786 -9.056 1.742 1.00 0.00 N ATOM 507 CE2 TRP A 30 1.889 -9.075 2.776 1.00 0.00 C ATOM 508 CE3 TRP A 30 -0.360 -8.232 3.236 1.00 0.00 C ATOM 509 CZ2 TRP A 30 1.983 -9.654 4.062 1.00 0.00 C ATOM 510 CZ3 TRP A 30 -0.268 -8.805 4.512 1.00 0.00 C ATOM 511 CH2 TRP A 30 0.898 -9.509 4.915 1.00 0.00 C ATOM 0 H TRP A 30 0.472 -4.975 1.527 1.00 0.00 H new ATOM 0 HA TRP A 30 1.571 -6.080 -0.985 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -0.842 -6.886 0.680 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.227 -7.729 -0.728 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.726 -8.193 -0.259 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.711 -9.485 1.751 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.250 -7.699 2.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 2.868 -10.190 4.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.096 -8.710 5.199 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.941 -9.940 5.904 1.00 0.00 H new ATOM 522 N LEU A 31 0.138 -4.747 -2.464 1.00 0.00 N ATOM 523 CA LEU A 31 -0.681 -3.967 -3.392 1.00 0.00 C ATOM 524 C LEU A 31 -1.773 -4.804 -4.044 1.00 0.00 C ATOM 525 O LEU A 31 -1.599 -5.995 -4.303 1.00 0.00 O ATOM 526 CB LEU A 31 0.209 -3.327 -4.458 1.00 0.00 C ATOM 527 CG LEU A 31 0.972 -2.090 -3.985 1.00 0.00 C ATOM 528 CD1 LEU A 31 2.053 -1.704 -4.986 1.00 0.00 C ATOM 529 CD2 LEU A 31 0.015 -0.932 -3.758 1.00 0.00 C ATOM 0 H LEU A 31 1.033 -5.050 -2.849 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.179 -3.187 -2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.926 -4.069 -4.808 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.409 -3.053 -5.313 1.00 0.00 H new ATOM 0 HG LEU A 31 1.457 -2.329 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.582 -0.821 -4.628 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.757 -2.529 -5.097 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.595 -1.486 -5.950 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.574 -0.059 -3.421 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.499 -0.697 -4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.717 -1.209 -2.999 1.00 0.00 H new ATOM 541 N LEU A 32 -2.906 -4.154 -4.296 1.00 0.00 N ATOM 542 CA LEU A 32 -4.055 -4.802 -4.910 1.00 0.00 C ATOM 543 C LEU A 32 -4.265 -4.318 -6.342 1.00 0.00 C ATOM 544 O LEU A 32 -4.686 -5.082 -7.210 1.00 0.00 O ATOM 545 CB LEU A 32 -5.306 -4.525 -4.078 1.00 0.00 C ATOM 546 CG LEU A 32 -5.155 -4.671 -2.552 1.00 0.00 C ATOM 547 CD1 LEU A 32 -6.477 -5.100 -1.959 1.00 0.00 C ATOM 548 CD2 LEU A 32 -4.063 -5.672 -2.173 1.00 0.00 C ATOM 0 H LEU A 32 -3.051 -3.168 -4.080 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.865 -5.875 -4.942 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.643 -3.511 -4.293 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.095 -5.200 -4.410 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.858 -3.702 -2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.374 -5.205 -0.879 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.236 -4.349 -2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.776 -6.056 -2.389 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.994 -5.741 -1.087 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.309 -6.651 -2.584 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.107 -5.338 -2.577 1.00 0.00 H new ATOM 560 N ASP A 33 -3.975 -3.039 -6.582 1.00 0.00 N ATOM 561 CA ASP A 33 -4.140 -2.451 -7.909 1.00 0.00 C ATOM 562 C ASP A 33 -3.301 -1.182 -8.057 1.00 0.00 C ATOM 563 O ASP A 33 -3.505 -0.204 -7.336 1.00 0.00 O ATOM 564 CB ASP A 33 -5.614 -2.134 -8.172 1.00 0.00 C ATOM 565 CG ASP A 33 -5.870 -1.726 -9.610 1.00 0.00 C ATOM 566 OD1 ASP A 33 -7.031 -1.827 -10.058 1.00 0.00 O ATOM 567 OD2 ASP A 33 -4.909 -1.306 -10.289 1.00 0.00 O ATOM 0 H ASP A 33 -3.625 -2.392 -5.875 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.794 -3.179 -8.643 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.219 -3.008 -7.932 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.935 -1.332 -7.507 1.00 0.00 H new ATOM 573 N ASP A 34 -2.351 -1.211 -8.989 1.00 0.00 N ATOM 574 CA ASP A 34 -1.471 -0.068 -9.229 1.00 0.00 C ATOM 575 C ASP A 34 -1.803 0.652 -10.541 1.00 0.00 C ATOM 576 O ASP A 34 -1.091 1.577 -10.938 1.00 0.00 O ATOM 577 CB ASP A 34 -0.016 -0.536 -9.263 1.00 0.00 C ATOM 578 CG ASP A 34 0.215 -1.605 -10.314 1.00 0.00 C ATOM 579 OD1 ASP A 34 -0.435 -2.670 -10.228 1.00 0.00 O ATOM 580 OD2 ASP A 34 1.039 -1.378 -11.224 1.00 0.00 O ATOM 0 H ASP A 34 -2.170 -2.014 -9.591 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.623 0.638 -8.413 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.634 0.316 -9.464 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.262 -0.925 -8.284 1.00 0.00 H new ATOM 586 N SER A 35 -2.870 0.232 -11.218 1.00 0.00 N ATOM 587 CA SER A 35 -3.259 0.851 -12.483 1.00 0.00 C ATOM 588 C SER A 35 -3.775 2.275 -12.280 1.00 0.00 C ATOM 589 O SER A 35 -3.544 3.153 -13.111 1.00 0.00 O ATOM 590 CB SER A 35 -4.329 0.008 -13.177 1.00 0.00 C ATOM 591 OG SER A 35 -3.807 -1.246 -13.584 1.00 0.00 O ATOM 0 H SER A 35 -3.477 -0.529 -10.914 1.00 0.00 H new ATOM 0 HA SER A 35 -2.370 0.901 -13.111 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.170 -0.147 -12.501 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.713 0.545 -14.045 1.00 0.00 H new ATOM 0 HG SER A 35 -4.511 -1.767 -14.023 1.00 0.00 H new ATOM 597 N LYS A 36 -4.486 2.493 -11.182 1.00 0.00 N ATOM 598 CA LYS A 36 -5.053 3.807 -10.880 1.00 0.00 C ATOM 599 C LYS A 36 -4.049 4.717 -10.198 1.00 0.00 C ATOM 600 O LYS A 36 -3.114 4.255 -9.543 1.00 0.00 O ATOM 601 CB LYS A 36 -6.255 3.651 -9.953 1.00 0.00 C ATOM 602 CG LYS A 36 -7.189 4.853 -9.930 1.00 0.00 C ATOM 603 CD LYS A 36 -8.199 4.744 -8.801 1.00 0.00 C ATOM 604 CE LYS A 36 -8.984 6.035 -8.617 1.00 0.00 C ATOM 605 NZ LYS A 36 -9.762 6.396 -9.835 1.00 0.00 N ATOM 0 H LYS A 36 -4.686 1.778 -10.483 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.345 4.255 -11.830 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.822 2.771 -10.257 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.896 3.465 -8.941 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.607 5.767 -9.813 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.712 4.928 -10.883 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.889 3.926 -9.008 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.682 4.498 -7.874 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.664 5.928 -7.772 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.297 6.845 -8.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.334 7.243 -9.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.108 6.590 -10.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.388 5.607 -10.093 1.00 0.00 H new ATOM 619 N THR A 37 -4.285 6.021 -10.317 1.00 0.00 N ATOM 620 CA THR A 37 -3.441 7.013 -9.670 1.00 0.00 C ATOM 621 C THR A 37 -3.383 6.728 -8.169 1.00 0.00 C ATOM 622 O THR A 37 -2.366 6.963 -7.516 1.00 0.00 O ATOM 623 CB THR A 37 -3.994 8.416 -9.934 1.00 0.00 C ATOM 624 OG1 THR A 37 -3.944 8.719 -11.318 1.00 0.00 O ATOM 625 CG2 THR A 37 -3.252 9.508 -9.199 1.00 0.00 C ATOM 0 H THR A 37 -5.056 6.413 -10.857 1.00 0.00 H new ATOM 0 HA THR A 37 -2.431 6.959 -10.077 1.00 0.00 H new ATOM 0 HB THR A 37 -5.020 8.393 -9.567 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.303 9.618 -11.469 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.699 10.474 -9.434 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.314 9.331 -8.125 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.206 9.508 -9.507 1.00 0.00 H new ATOM 633 N TRP A 38 -4.479 6.175 -7.641 1.00 0.00 N ATOM 634 CA TRP A 38 -4.545 5.808 -6.235 1.00 0.00 C ATOM 635 C TRP A 38 -4.340 4.305 -6.114 1.00 0.00 C ATOM 636 O TRP A 38 -4.911 3.533 -6.886 1.00 0.00 O ATOM 637 CB TRP A 38 -5.883 6.217 -5.616 1.00 0.00 C ATOM 638 CG TRP A 38 -6.129 7.695 -5.644 1.00 0.00 C ATOM 639 CD1 TRP A 38 -5.956 8.541 -6.706 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.595 8.501 -4.556 1.00 0.00 C ATOM 641 NE1 TRP A 38 -6.286 9.829 -6.347 1.00 0.00 N ATOM 642 CE2 TRP A 38 -6.682 9.839 -5.036 1.00 0.00 C ATOM 643 CE3 TRP A 38 -6.954 8.231 -3.210 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -7.114 10.905 -4.216 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -7.383 9.291 -2.398 1.00 0.00 C ATOM 646 CH2 TRP A 38 -7.460 10.613 -2.904 1.00 0.00 C ATOM 0 H TRP A 38 -5.328 5.974 -8.170 1.00 0.00 H new ATOM 0 HA TRP A 38 -3.762 6.336 -5.691 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -6.690 5.713 -6.148 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -5.917 5.871 -4.583 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -5.611 8.242 -7.684 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -6.242 10.644 -6.959 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.898 7.226 -2.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -7.173 11.914 -4.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -7.659 9.097 -1.372 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -7.795 11.409 -2.255 1.00 0.00 H new ATOM 657 N TRP A 39 -3.502 3.886 -5.178 1.00 0.00 N ATOM 658 CA TRP A 39 -3.213 2.468 -5.015 1.00 0.00 C ATOM 659 C TRP A 39 -3.924 1.855 -3.818 1.00 0.00 C ATOM 660 O TRP A 39 -3.962 2.437 -2.733 1.00 0.00 O ATOM 661 CB TRP A 39 -1.707 2.262 -4.874 1.00 0.00 C ATOM 662 CG TRP A 39 -0.962 2.405 -6.165 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.439 2.915 -7.342 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.392 2.028 -6.407 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.464 2.881 -8.308 1.00 0.00 N ATOM 666 CE2 TRP A 39 0.678 2.339 -7.767 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.405 1.450 -5.606 1.00 0.00 C ATOM 668 CZ2 TRP A 39 1.946 2.092 -8.341 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.660 1.203 -6.171 1.00 0.00 C ATOM 670 CH2 TRP A 39 2.923 1.522 -7.531 1.00 0.00 C ATOM 0 H TRP A 39 -3.014 4.500 -4.525 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.585 1.962 -5.906 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.315 2.982 -4.156 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.521 1.269 -4.464 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.441 3.291 -7.490 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.570 3.205 -9.269 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.212 1.203 -4.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.149 2.337 -9.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.440 0.764 -5.566 1.00 0.00 H new ATOM 0 HH2 TRP A 39 3.900 1.318 -7.943 1.00 0.00 H new ATOM 681 N ARG A 40 -4.451 0.653 -4.022 1.00 0.00 N ATOM 682 CA ARG A 40 -5.124 -0.080 -2.962 1.00 0.00 C ATOM 683 C ARG A 40 -4.133 -1.065 -2.357 1.00 0.00 C ATOM 684 O ARG A 40 -3.446 -1.781 -3.086 1.00 0.00 O ATOM 685 CB ARG A 40 -6.352 -0.818 -3.505 1.00 0.00 C ATOM 686 CG ARG A 40 -7.154 -1.545 -2.437 1.00 0.00 C ATOM 687 CD ARG A 40 -8.396 -2.203 -3.021 1.00 0.00 C ATOM 688 NE ARG A 40 -9.148 -2.942 -2.009 1.00 0.00 N ATOM 689 CZ ARG A 40 -9.899 -2.367 -1.070 1.00 0.00 C ATOM 690 NH1 ARG A 40 -10.022 -1.046 -1.017 1.00 0.00 N ATOM 691 NH2 ARG A 40 -10.533 -3.120 -0.184 1.00 0.00 N ATOM 0 H ARG A 40 -4.423 0.165 -4.917 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.472 0.615 -2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.001 -0.102 -4.009 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.028 -1.538 -4.256 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.529 -2.302 -1.964 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.447 -0.841 -1.658 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.036 -1.440 -3.464 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.105 -2.881 -3.824 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.095 -3.961 -2.022 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.539 -0.461 -1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.599 -0.616 -0.294 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.445 -4.136 -0.222 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.109 -2.684 0.536 1.00 0.00 H new ATOM 705 N VAL A 41 -4.019 -1.078 -1.034 1.00 0.00 N ATOM 706 CA VAL A 41 -3.057 -1.957 -0.381 1.00 0.00 C ATOM 707 C VAL A 41 -3.632 -2.595 0.894 1.00 0.00 C ATOM 708 O VAL A 41 -4.463 -1.999 1.577 1.00 0.00 O ATOM 709 CB VAL A 41 -1.746 -1.166 -0.099 1.00 0.00 C ATOM 710 CG1 VAL A 41 -1.744 -0.474 1.263 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.531 -2.059 -0.255 1.00 0.00 C ATOM 0 H VAL A 41 -4.571 -0.500 -0.401 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.828 -2.786 -1.051 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.698 -0.374 -0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.803 0.060 1.399 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.573 0.232 1.313 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.855 -1.220 2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.372 -1.483 -0.053 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.597 -2.889 0.448 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.493 -2.448 -1.273 1.00 0.00 H new ATOM 721 N ARG A 42 -3.180 -3.815 1.197 1.00 0.00 N ATOM 722 CA ARG A 42 -3.647 -4.543 2.373 1.00 0.00 C ATOM 723 C ARG A 42 -2.477 -4.922 3.279 1.00 0.00 C ATOM 724 O ARG A 42 -1.373 -5.186 2.803 1.00 0.00 O ATOM 725 CB ARG A 42 -4.392 -5.808 1.933 1.00 0.00 C ATOM 726 CG ARG A 42 -4.973 -6.605 3.090 1.00 0.00 C ATOM 727 CD ARG A 42 -5.713 -7.844 2.604 1.00 0.00 C ATOM 728 NE ARG A 42 -6.987 -7.511 1.968 1.00 0.00 N ATOM 729 CZ ARG A 42 -8.132 -7.338 2.628 1.00 0.00 C ATOM 730 NH1 ARG A 42 -8.176 -7.443 3.952 1.00 0.00 N ATOM 731 NH2 ARG A 42 -9.240 -7.052 1.958 1.00 0.00 N ATOM 0 H ARG A 42 -2.489 -4.318 0.640 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.321 -3.897 2.935 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.198 -5.528 1.255 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.709 -6.445 1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.171 -6.902 3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.655 -5.974 3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.086 -8.386 1.896 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.893 -8.512 3.446 1.00 0.00 H new ATOM 0 HE ARG A 42 -7.000 -7.404 0.954 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.327 -7.658 4.475 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.059 -7.308 4.445 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.214 -6.965 0.942 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -10.119 -6.919 2.459 1.00 0.00 H new ATOM 745 N ASN A 43 -2.725 -4.937 4.587 1.00 0.00 N ATOM 746 CA ASN A 43 -1.679 -5.273 5.559 1.00 0.00 C ATOM 747 C ASN A 43 -1.970 -6.589 6.283 1.00 0.00 C ATOM 748 O ASN A 43 -3.055 -7.157 6.156 1.00 0.00 O ATOM 749 CB ASN A 43 -1.528 -4.143 6.582 1.00 0.00 C ATOM 750 CG ASN A 43 -2.770 -3.954 7.434 1.00 0.00 C ATOM 751 OD1 ASN A 43 -3.781 -4.629 7.239 1.00 0.00 O ATOM 752 ND2 ASN A 43 -2.698 -3.030 8.385 1.00 0.00 N ATOM 0 H ASN A 43 -3.633 -4.723 4.999 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.748 -5.396 5.006 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.677 -4.356 7.229 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.306 -3.213 6.059 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.501 -2.857 8.989 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.840 -2.494 8.511 1.00 0.00 H new ATOM 759 N ALA A 44 -0.984 -7.062 7.050 1.00 0.00 N ATOM 760 CA ALA A 44 -1.117 -8.306 7.809 1.00 0.00 C ATOM 761 C ALA A 44 -2.266 -8.242 8.817 1.00 0.00 C ATOM 762 O ALA A 44 -2.713 -9.271 9.321 1.00 0.00 O ATOM 763 CB ALA A 44 0.187 -8.633 8.523 1.00 0.00 C ATOM 0 H ALA A 44 -0.082 -6.599 7.161 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.347 -9.098 7.096 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.072 -9.561 9.083 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.985 -8.748 7.789 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.439 -7.824 9.209 1.00 0.00 H new ATOM 769 N ALA A 45 -2.746 -7.032 9.110 1.00 0.00 N ATOM 770 CA ALA A 45 -3.843 -6.849 10.053 1.00 0.00 C ATOM 771 C ALA A 45 -5.208 -7.118 9.405 1.00 0.00 C ATOM 772 O ALA A 45 -6.246 -6.911 10.035 1.00 0.00 O ATOM 773 CB ALA A 45 -3.795 -5.440 10.632 1.00 0.00 C ATOM 0 H ALA A 45 -2.390 -6.166 8.706 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.720 -7.576 10.856 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.617 -5.308 11.336 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.847 -5.291 11.149 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.887 -4.712 9.826 1.00 0.00 H new ATOM 779 N ASN A 46 -5.209 -7.570 8.146 1.00 0.00 N ATOM 780 CA ASN A 46 -6.448 -7.852 7.427 1.00 0.00 C ATOM 781 C ASN A 46 -7.198 -6.564 7.096 1.00 0.00 C ATOM 782 O ASN A 46 -8.407 -6.582 6.860 1.00 0.00 O ATOM 783 CB ASN A 46 -7.347 -8.791 8.235 1.00 0.00 C ATOM 784 CG ASN A 46 -8.440 -9.414 7.388 1.00 0.00 C ATOM 785 OD1 ASN A 46 -9.625 -9.148 7.591 1.00 0.00 O ATOM 786 ND2 ASN A 46 -8.047 -10.245 6.429 1.00 0.00 N ATOM 0 H ASN A 46 -4.362 -7.747 7.606 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.180 -8.344 6.492 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.739 -9.580 8.677 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.799 -8.238 9.058 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -8.738 -10.691 5.826 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.054 -10.437 6.296 1.00 0.00 H new ATOM 793 N ARG A 47 -6.472 -5.449 7.069 1.00 0.00 N ATOM 794 CA ARG A 47 -7.064 -4.158 6.752 1.00 0.00 C ATOM 795 C ARG A 47 -6.461 -3.607 5.468 1.00 0.00 C ATOM 796 O ARG A 47 -5.241 -3.547 5.321 1.00 0.00 O ATOM 797 CB ARG A 47 -6.847 -3.173 7.900 1.00 0.00 C ATOM 798 CG ARG A 47 -7.630 -3.529 9.152 1.00 0.00 C ATOM 799 CD ARG A 47 -7.380 -2.530 10.268 1.00 0.00 C ATOM 800 NE ARG A 47 -7.833 -1.187 9.912 1.00 0.00 N ATOM 801 CZ ARG A 47 -7.690 -0.119 10.694 1.00 0.00 C ATOM 802 NH1 ARG A 47 -7.107 -0.224 11.884 1.00 0.00 N ATOM 803 NH2 ARG A 47 -8.133 1.061 10.284 1.00 0.00 N ATOM 0 H ARG A 47 -5.471 -5.417 7.264 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.136 -4.294 6.610 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.785 -3.136 8.142 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.134 -2.174 7.572 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.695 -3.558 8.920 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.349 -4.528 9.486 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.895 -2.859 11.171 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.315 -2.504 10.500 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.287 -1.060 9.008 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.764 -1.129 12.206 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.002 0.601 12.475 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.582 1.149 9.372 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.025 1.881 10.880 1.00 0.00 H new ATOM 817 N THR A 48 -7.317 -3.216 4.535 1.00 0.00 N ATOM 818 CA THR A 48 -6.852 -2.684 3.261 1.00 0.00 C ATOM 819 C THR A 48 -7.611 -1.415 2.879 1.00 0.00 C ATOM 820 O THR A 48 -8.769 -1.235 3.258 1.00 0.00 O ATOM 821 CB THR A 48 -7.023 -3.734 2.167 1.00 0.00 C ATOM 822 OG1 THR A 48 -6.488 -3.276 0.937 1.00 0.00 O ATOM 823 CG2 THR A 48 -8.463 -4.118 1.923 1.00 0.00 C ATOM 0 H THR A 48 -8.331 -3.256 4.634 1.00 0.00 H new ATOM 0 HA THR A 48 -5.797 -2.431 3.366 1.00 0.00 H new ATOM 0 HB THR A 48 -6.486 -4.611 2.529 1.00 0.00 H new ATOM 0 HG1 THR A 48 -5.916 -2.497 1.099 1.00 0.00 H new ATOM 0 HG21 THR A 48 -8.511 -4.868 1.133 1.00 0.00 H new ATOM 0 HG22 THR A 48 -8.891 -4.527 2.838 1.00 0.00 H new ATOM 0 HG23 THR A 48 -9.028 -3.236 1.621 1.00 0.00 H new ATOM 831 N GLY A 49 -6.954 -0.540 2.124 1.00 0.00 N ATOM 832 CA GLY A 49 -7.588 0.698 1.701 1.00 0.00 C ATOM 833 C GLY A 49 -6.899 1.334 0.504 1.00 0.00 C ATOM 834 O GLY A 49 -5.990 0.743 -0.076 1.00 0.00 O ATOM 0 H GLY A 49 -5.996 -0.665 1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.630 0.500 1.452 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.587 1.403 2.532 1.00 0.00 H new ATOM 838 N TYR A 50 -7.332 2.541 0.134 1.00 0.00 N ATOM 839 CA TYR A 50 -6.748 3.253 -1.005 1.00 0.00 C ATOM 840 C TYR A 50 -5.749 4.307 -0.540 1.00 0.00 C ATOM 841 O TYR A 50 -6.136 5.372 -0.055 1.00 0.00 O ATOM 842 CB TYR A 50 -7.843 3.925 -1.832 1.00 0.00 C ATOM 843 CG TYR A 50 -8.750 2.955 -2.551 1.00 0.00 C ATOM 844 CD1 TYR A 50 -8.419 2.469 -3.833 1.00 0.00 C ATOM 845 CD2 TYR A 50 -9.954 2.518 -1.960 1.00 0.00 C ATOM 846 CE1 TYR A 50 -9.263 1.572 -4.505 1.00 0.00 C ATOM 847 CE2 TYR A 50 -10.803 1.622 -2.626 1.00 0.00 C ATOM 848 CZ TYR A 50 -10.455 1.153 -3.898 1.00 0.00 C ATOM 849 OH TYR A 50 -11.292 0.272 -4.551 1.00 0.00 O ATOM 0 H TYR A 50 -8.083 3.045 0.605 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.225 2.520 -1.620 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.446 4.553 -1.176 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.378 4.584 -2.565 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.503 2.792 -4.304 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -10.226 2.879 -0.979 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.996 1.206 -5.485 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -11.721 1.296 -2.160 1.00 0.00 H new ATOM 0 HH TYR A 50 -12.073 0.085 -3.989 1.00 0.00 H new ATOM 859 N VAL A 51 -4.467 4.008 -0.699 1.00 0.00 N ATOM 860 CA VAL A 51 -3.406 4.929 -0.302 1.00 0.00 C ATOM 861 C VAL A 51 -2.485 5.239 -1.474 1.00 0.00 C ATOM 862 O VAL A 51 -1.732 4.365 -1.907 1.00 0.00 O ATOM 863 CB VAL A 51 -2.521 4.336 0.812 1.00 0.00 C ATOM 864 CG1 VAL A 51 -1.556 5.385 1.350 1.00 0.00 C ATOM 865 CG2 VAL A 51 -3.363 3.758 1.927 1.00 0.00 C ATOM 0 H VAL A 51 -4.134 3.132 -1.101 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.908 5.830 0.052 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.936 3.524 0.380 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.941 4.945 2.135 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.915 5.738 0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.120 6.223 1.758 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.712 3.347 2.699 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.985 4.543 2.357 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.999 2.967 1.530 1.00 0.00 H new ATOM 875 N PRO A 52 -2.474 6.481 -1.990 1.00 0.00 N ATOM 876 CA PRO A 52 -1.575 6.854 -3.087 1.00 0.00 C ATOM 877 C PRO A 52 -0.138 7.044 -2.593 1.00 0.00 C ATOM 878 O PRO A 52 0.528 8.015 -2.953 1.00 0.00 O ATOM 879 CB PRO A 52 -2.150 8.189 -3.559 1.00 0.00 C ATOM 880 CG PRO A 52 -2.746 8.780 -2.330 1.00 0.00 C ATOM 881 CD PRO A 52 -3.298 7.621 -1.541 1.00 0.00 C ATOM 0 HA PRO A 52 -1.523 6.094 -3.866 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.375 8.832 -3.976 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.900 8.048 -4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -1.996 9.323 -1.754 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.532 9.492 -2.581 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.206 7.785 -0.467 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.356 7.460 -1.750 1.00 0.00 H new ATOM 889 N SER A 53 0.328 6.118 -1.752 1.00 0.00 N ATOM 890 CA SER A 53 1.663 6.188 -1.194 1.00 0.00 C ATOM 891 C SER A 53 2.718 5.856 -2.234 1.00 0.00 C ATOM 892 O SER A 53 3.230 4.737 -2.280 1.00 0.00 O ATOM 893 CB SER A 53 1.790 5.228 -0.007 1.00 0.00 C ATOM 894 OG SER A 53 1.032 4.051 -0.221 1.00 0.00 O ATOM 0 H SER A 53 -0.211 5.308 -1.446 1.00 0.00 H new ATOM 0 HA SER A 53 1.828 7.211 -0.856 1.00 0.00 H new ATOM 0 HB2 SER A 53 2.838 4.967 0.144 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.450 5.723 0.903 1.00 0.00 H new ATOM 0 HG SER A 53 1.339 3.609 -1.040 1.00 0.00 H new ATOM 900 N ASN A 54 3.071 6.843 -3.047 1.00 0.00 N ATOM 901 CA ASN A 54 4.105 6.650 -4.053 1.00 0.00 C ATOM 902 C ASN A 54 5.458 6.380 -3.382 1.00 0.00 C ATOM 903 O ASN A 54 6.410 5.951 -4.034 1.00 0.00 O ATOM 904 CB ASN A 54 4.200 7.877 -4.961 1.00 0.00 C ATOM 905 CG ASN A 54 5.143 7.660 -6.126 1.00 0.00 C ATOM 906 OD1 ASN A 54 6.312 8.040 -6.074 1.00 0.00 O ATOM 907 ND2 ASN A 54 4.637 7.042 -7.188 1.00 0.00 N ATOM 0 H ASN A 54 2.661 7.777 -3.030 1.00 0.00 H new ATOM 0 HA ASN A 54 3.839 5.786 -4.662 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.208 8.123 -5.341 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.539 8.733 -4.377 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.224 6.866 -8.003 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.662 6.744 -7.188 1.00 0.00 H new ATOM 914 N TYR A 55 5.532 6.637 -2.068 1.00 0.00 N ATOM 915 CA TYR A 55 6.747 6.430 -1.297 1.00 0.00 C ATOM 916 C TYR A 55 7.183 4.960 -1.262 1.00 0.00 C ATOM 917 O TYR A 55 8.292 4.656 -0.818 1.00 0.00 O ATOM 918 CB TYR A 55 6.530 6.931 0.127 1.00 0.00 C ATOM 919 CG TYR A 55 6.291 8.424 0.224 1.00 0.00 C ATOM 920 CD1 TYR A 55 7.370 9.327 0.337 1.00 0.00 C ATOM 921 CD2 TYR A 55 4.981 8.951 0.205 1.00 0.00 C ATOM 922 CE1 TYR A 55 7.151 10.711 0.426 1.00 0.00 C ATOM 923 CE2 TYR A 55 4.755 10.334 0.293 1.00 0.00 C ATOM 924 CZ TYR A 55 5.843 11.207 0.404 1.00 0.00 C ATOM 925 OH TYR A 55 5.624 12.562 0.494 1.00 0.00 O ATOM 0 H TYR A 55 4.749 6.993 -1.520 1.00 0.00 H new ATOM 0 HA TYR A 55 7.544 6.990 -1.787 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.677 6.408 0.560 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.401 6.673 0.729 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.381 8.947 0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.139 8.279 0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 55 7.987 11.389 0.511 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.747 10.722 0.275 1.00 0.00 H new ATOM 0 HH TYR A 55 4.661 12.740 0.463 1.00 0.00 H new ATOM 935 N VAL A 56 6.325 4.045 -1.719 1.00 0.00 N ATOM 936 CA VAL A 56 6.659 2.623 -1.715 1.00 0.00 C ATOM 937 C VAL A 56 6.904 2.113 -3.135 1.00 0.00 C ATOM 938 O VAL A 56 6.223 2.512 -4.079 1.00 0.00 O ATOM 939 CB VAL A 56 5.540 1.783 -1.055 1.00 0.00 C ATOM 940 CG1 VAL A 56 4.215 1.996 -1.774 1.00 0.00 C ATOM 941 CG2 VAL A 56 5.907 0.299 -1.020 1.00 0.00 C ATOM 0 H VAL A 56 5.401 4.263 -2.093 1.00 0.00 H new ATOM 0 HA VAL A 56 7.573 2.511 -1.132 1.00 0.00 H new ATOM 0 HB VAL A 56 5.431 2.121 -0.025 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.441 1.397 -1.295 1.00 0.00 H new ATOM 0 HG12 VAL A 56 3.940 3.050 -1.726 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.314 1.694 -2.817 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.101 -0.264 -0.550 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.058 -0.063 -2.037 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.825 0.165 -0.447 1.00 0.00 H new ATOM 951 N GLU A 57 7.888 1.228 -3.271 1.00 0.00 N ATOM 952 CA GLU A 57 8.238 0.652 -4.564 1.00 0.00 C ATOM 953 C GLU A 57 8.325 -0.868 -4.470 1.00 0.00 C ATOM 954 O GLU A 57 8.504 -1.421 -3.385 1.00 0.00 O ATOM 955 CB GLU A 57 9.573 1.218 -5.054 1.00 0.00 C ATOM 956 CG GLU A 57 9.508 2.688 -5.439 1.00 0.00 C ATOM 957 CD GLU A 57 10.847 3.235 -5.899 1.00 0.00 C ATOM 958 OE1 GLU A 57 11.869 2.536 -5.726 1.00 0.00 O ATOM 959 OE2 GLU A 57 10.874 4.363 -6.435 1.00 0.00 O ATOM 0 H GLU A 57 8.460 0.893 -2.495 1.00 0.00 H new ATOM 0 HA GLU A 57 7.456 0.915 -5.277 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.321 1.089 -4.272 1.00 0.00 H new ATOM 0 HB3 GLU A 57 9.909 0.640 -5.915 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.775 2.818 -6.235 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.158 3.268 -4.585 1.00 0.00 H new ATOM 967 N ARG A 58 8.195 -1.540 -5.609 1.00 0.00 N ATOM 968 CA ARG A 58 8.255 -2.997 -5.647 1.00 0.00 C ATOM 969 C ARG A 58 9.670 -3.500 -5.371 1.00 0.00 C ATOM 970 O ARG A 58 10.634 -3.047 -5.988 1.00 0.00 O ATOM 971 CB ARG A 58 7.773 -3.513 -7.005 1.00 0.00 C ATOM 972 CG ARG A 58 7.763 -5.028 -7.107 1.00 0.00 C ATOM 973 CD ARG A 58 7.271 -5.499 -8.468 1.00 0.00 C ATOM 974 NE ARG A 58 5.856 -5.192 -8.675 1.00 0.00 N ATOM 975 CZ ARG A 58 5.400 -4.038 -9.164 1.00 0.00 C ATOM 976 NH1 ARG A 58 6.239 -3.068 -9.511 1.00 0.00 N ATOM 977 NH2 ARG A 58 4.096 -3.855 -9.312 1.00 0.00 N ATOM 0 H ARG A 58 8.048 -1.100 -6.517 1.00 0.00 H new ATOM 0 HA ARG A 58 7.599 -3.379 -4.865 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.767 -3.137 -7.192 1.00 0.00 H new ATOM 0 HB3 ARG A 58 8.415 -3.108 -7.788 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.768 -5.411 -6.931 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.124 -5.441 -6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 58 7.863 -5.026 -9.251 1.00 0.00 H new ATOM 0 HD3 ARG A 58 7.426 -6.574 -8.557 1.00 0.00 H new ATOM 0 HE ARG A 58 5.173 -5.908 -8.429 1.00 0.00 H new ATOM 0 HH11 ARG A 58 7.245 -3.201 -9.405 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.877 -2.190 -9.884 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.444 -4.595 -9.052 1.00 0.00 H new ATOM 0 HH22 ARG A 58 3.744 -2.974 -9.686 1.00 0.00 H new ATOM 991 N LYS A 59 9.784 -4.444 -4.439 1.00 0.00 N ATOM 992 CA LYS A 59 11.076 -5.020 -4.078 1.00 0.00 C ATOM 993 C LYS A 59 12.067 -3.937 -3.659 1.00 0.00 C ATOM 994 O LYS A 59 13.273 -4.245 -3.560 1.00 0.00 O ATOM 995 CB LYS A 59 11.645 -5.823 -5.248 1.00 0.00 C ATOM 996 CG LYS A 59 10.891 -7.114 -5.521 1.00 0.00 C ATOM 997 CD LYS A 59 11.506 -7.888 -6.677 1.00 0.00 C ATOM 998 CE LYS A 59 11.283 -7.179 -8.004 1.00 0.00 C ATOM 999 NZ LYS A 59 11.612 -8.053 -9.163 1.00 0.00 N ATOM 0 H LYS A 59 8.994 -4.827 -3.919 1.00 0.00 H new ATOM 0 HA LYS A 59 10.919 -5.686 -3.229 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.627 -5.205 -6.145 1.00 0.00 H new ATOM 0 HB3 LYS A 59 12.689 -6.058 -5.043 1.00 0.00 H new ATOM 0 HG2 LYS A 59 10.894 -7.734 -4.625 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.849 -6.887 -5.748 1.00 0.00 H new ATOM 0 HD2 LYS A 59 12.575 -8.012 -6.505 1.00 0.00 H new ATOM 0 HD3 LYS A 59 11.072 -8.887 -6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.243 -6.859 -8.074 1.00 0.00 H new ATOM 0 HE3 LYS A 59 11.897 -6.279 -8.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 11.447 -7.533 -10.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 12.611 -8.338 -9.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 11.009 -8.900 -9.141 1.00 0.00 H new TER 1013 LYS A 59