USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 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 45 TYR OH : rot -47:sc= 0.499 USER MOD Set 1.2: A 47 GLN : amide:sc= -2.55! C(o=-2.1!,f=-2.4!) USER MOD Single : A 1 LYS N :NH3+ 130:sc= -0.167 (180deg=-1.37!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.61! C(o=-1.6!,f=-8.3!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.298 K(o=-0.3,f=-8.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0021) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -124:sc= 0.277 USER MOD Single : A 41 THR OG1 : rot -53:sc= 0.39 USER MOD Single : A 43 SER OG : rot 136:sc= -0.505 USER MOD Single : A 52 ASN :FLIP amide:sc= -0.124! F(o=-1.5,f=-0.12!) USER MOD Single : A 56 LYS NZ :NH3+ -138:sc= -0.275 (180deg=-2.12!) USER MOD Single : A 58 SER OG : rot 110:sc= -0.865 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.270 15.565 -2.923 1.00 0.00 N ATOM 2 CA LYS A 1 -2.771 14.168 -3.061 1.00 0.00 C ATOM 3 C LYS A 1 -1.782 13.329 -3.876 1.00 0.00 C ATOM 4 O LYS A 1 -1.014 13.846 -4.662 1.00 0.00 O ATOM 5 CB LYS A 1 -4.103 14.296 -3.799 1.00 0.00 C ATOM 6 CG LYS A 1 -3.848 14.764 -5.234 1.00 0.00 C ATOM 7 CD LYS A 1 -5.159 15.257 -5.850 1.00 0.00 C ATOM 8 CE LYS A 1 -4.861 15.987 -7.161 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.180 16.112 -7.841 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.023 16.232 -3.187 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.986 15.736 -1.937 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.451 15.703 -3.549 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.886 13.673 -2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.622 13.337 -3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.750 15.005 -3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.107 15.564 -5.241 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.440 13.946 -5.828 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.827 14.415 -6.033 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.671 15.925 -5.157 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.418 16.966 -6.976 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.153 15.427 -7.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.057 16.603 -8.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.574 15.165 -8.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.831 16.655 -7.239 1.00 0.00 H new ATOM 25 N ILE A 2 -1.794 12.037 -3.691 1.00 0.00 N ATOM 26 CA ILE A 2 -0.854 11.164 -4.449 1.00 0.00 C ATOM 27 C ILE A 2 -1.434 9.751 -4.574 1.00 0.00 C ATOM 28 O ILE A 2 -2.376 9.395 -3.894 1.00 0.00 O ATOM 29 CB ILE A 2 0.416 11.146 -3.604 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.363 10.060 -4.113 1.00 0.00 C ATOM 31 CG2 ILE A 2 0.051 10.859 -2.150 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.596 10.010 -3.212 1.00 0.00 C ATOM 0 H ILE A 2 -2.415 11.548 -3.047 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.671 11.523 -5.462 1.00 0.00 H new ATOM 0 HB ILE A 2 0.910 12.115 -3.676 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.860 9.093 -4.116 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.657 10.269 -5.142 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.957 10.845 -1.543 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.620 11.636 -1.783 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.445 9.890 -2.084 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.277 9.237 -3.569 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.101 10.976 -3.232 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.291 9.781 -2.191 1.00 0.00 H new ATOM 44 N ASP A 3 -0.877 8.947 -5.436 1.00 0.00 N ATOM 45 CA ASP A 3 -1.392 7.558 -5.603 1.00 0.00 C ATOM 46 C ASP A 3 -0.244 6.616 -5.973 1.00 0.00 C ATOM 47 O ASP A 3 0.832 7.050 -6.335 1.00 0.00 O ATOM 48 CB ASP A 3 -2.404 7.643 -6.749 1.00 0.00 C ATOM 49 CG ASP A 3 -1.826 8.495 -7.881 1.00 0.00 C ATOM 50 OD1 ASP A 3 -1.707 9.694 -7.690 1.00 0.00 O ATOM 51 OD2 ASP A 3 -1.512 7.935 -8.918 1.00 0.00 O ATOM 0 H ASP A 3 -0.087 9.191 -6.033 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.844 7.171 -4.690 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.638 6.644 -7.116 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.337 8.079 -6.392 1.00 0.00 H new ATOM 56 N GLY A 4 -0.459 5.333 -5.885 1.00 0.00 N ATOM 57 CA GLY A 4 0.627 4.374 -6.236 1.00 0.00 C ATOM 58 C GLY A 4 0.375 3.030 -5.551 1.00 0.00 C ATOM 59 O GLY A 4 -0.750 2.662 -5.277 1.00 0.00 O ATOM 0 H GLY A 4 -1.337 4.907 -5.586 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.670 4.239 -7.317 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.592 4.775 -5.926 1.00 0.00 H new ATOM 63 N TYR A 5 1.416 2.292 -5.274 1.00 0.00 N ATOM 64 CA TYR A 5 1.237 0.969 -4.609 1.00 0.00 C ATOM 65 C TYR A 5 1.771 1.016 -3.176 1.00 0.00 C ATOM 66 O TYR A 5 2.959 0.897 -2.952 1.00 0.00 O ATOM 67 CB TYR A 5 2.055 -0.009 -5.451 1.00 0.00 C ATOM 68 CG TYR A 5 1.744 0.204 -6.910 1.00 0.00 C ATOM 69 CD1 TYR A 5 0.440 0.523 -7.308 1.00 0.00 C ATOM 70 CD2 TYR A 5 2.758 0.084 -7.867 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.151 0.722 -8.662 1.00 0.00 C ATOM 72 CE2 TYR A 5 2.470 0.283 -9.222 1.00 0.00 C ATOM 73 CZ TYR A 5 1.166 0.602 -9.620 1.00 0.00 C ATOM 74 OH TYR A 5 0.881 0.799 -10.955 1.00 0.00 O ATOM 0 H TYR A 5 2.382 2.548 -5.479 1.00 0.00 H new ATOM 0 HA TYR A 5 0.188 0.679 -4.546 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.119 0.140 -5.269 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.823 -1.035 -5.164 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.343 0.615 -6.570 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.764 -0.162 -7.560 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.855 0.968 -8.969 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.253 0.191 -9.960 1.00 0.00 H new ATOM 0 HH TYR A 5 1.697 0.679 -11.485 1.00 0.00 H new ATOM 84 N PRO A 6 0.867 1.185 -2.252 1.00 0.00 N ATOM 85 CA PRO A 6 1.245 1.243 -0.821 1.00 0.00 C ATOM 86 C PRO A 6 1.606 -0.153 -0.315 1.00 0.00 C ATOM 87 O PRO A 6 0.849 -1.092 -0.459 1.00 0.00 O ATOM 88 CB PRO A 6 -0.015 1.763 -0.137 1.00 0.00 C ATOM 89 CG PRO A 6 -1.137 1.384 -1.050 1.00 0.00 C ATOM 90 CD PRO A 6 -0.578 1.336 -2.450 1.00 0.00 C ATOM 0 HA PRO A 6 2.114 1.872 -0.629 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.141 1.317 0.849 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.030 2.843 0.005 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.552 0.416 -0.768 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.948 2.110 -0.984 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.992 0.502 -3.016 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.812 2.245 -3.004 1.00 0.00 H new ATOM 98 N VAL A 7 2.760 -0.299 0.273 1.00 0.00 N ATOM 99 CA VAL A 7 3.168 -1.638 0.785 1.00 0.00 C ATOM 100 C VAL A 7 2.492 -1.920 2.128 1.00 0.00 C ATOM 101 O VAL A 7 1.638 -1.178 2.572 1.00 0.00 O ATOM 102 CB VAL A 7 4.682 -1.547 0.954 1.00 0.00 C ATOM 103 CG1 VAL A 7 5.315 -1.100 -0.365 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.011 -0.528 2.048 1.00 0.00 C ATOM 0 H VAL A 7 3.438 0.449 0.421 1.00 0.00 H new ATOM 0 HA VAL A 7 2.880 -2.445 0.112 1.00 0.00 H new ATOM 0 HB VAL A 7 5.077 -2.523 1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.396 -1.035 -0.246 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.079 -1.823 -1.145 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.921 -0.123 -0.645 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.092 -0.462 2.170 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.617 0.448 1.766 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.558 -0.844 2.988 1.00 0.00 H new ATOM 114 N ASP A 8 2.866 -2.986 2.781 1.00 0.00 N ATOM 115 CA ASP A 8 2.242 -3.310 4.097 1.00 0.00 C ATOM 116 C ASP A 8 2.834 -2.416 5.187 1.00 0.00 C ATOM 117 O ASP A 8 2.129 -1.872 6.014 1.00 0.00 O ATOM 118 CB ASP A 8 2.592 -4.777 4.352 1.00 0.00 C ATOM 119 CG ASP A 8 4.104 -4.970 4.229 1.00 0.00 C ATOM 120 OD1 ASP A 8 4.599 -4.917 3.114 1.00 0.00 O ATOM 121 OD2 ASP A 8 4.742 -5.164 5.249 1.00 0.00 O ATOM 0 H ASP A 8 3.575 -3.646 2.462 1.00 0.00 H new ATOM 0 HA ASP A 8 1.164 -3.146 4.100 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.256 -5.074 5.345 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.074 -5.415 3.636 1.00 0.00 H new ATOM 126 N TYR A 9 4.125 -2.262 5.183 1.00 0.00 N ATOM 127 CA TYR A 9 4.789 -1.403 6.205 1.00 0.00 C ATOM 128 C TYR A 9 6.301 -1.422 5.981 1.00 0.00 C ATOM 129 O TYR A 9 6.900 -0.430 5.616 1.00 0.00 O ATOM 130 CB TYR A 9 4.439 -2.031 7.554 1.00 0.00 C ATOM 131 CG TYR A 9 4.414 -0.957 8.614 1.00 0.00 C ATOM 132 CD1 TYR A 9 5.589 -0.266 8.935 1.00 0.00 C ATOM 133 CD2 TYR A 9 3.218 -0.652 9.274 1.00 0.00 C ATOM 134 CE1 TYR A 9 5.568 0.731 9.916 1.00 0.00 C ATOM 135 CE2 TYR A 9 3.197 0.345 10.256 1.00 0.00 C ATOM 136 CZ TYR A 9 4.372 1.037 10.577 1.00 0.00 C ATOM 137 OH TYR A 9 4.351 2.021 11.545 1.00 0.00 O ATOM 0 H TYR A 9 4.757 -2.697 4.511 1.00 0.00 H new ATOM 0 HA TYR A 9 4.462 -0.365 6.152 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.469 -2.524 7.497 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.171 -2.796 7.813 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.511 -0.503 8.425 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.312 -1.185 9.026 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.474 1.265 10.163 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.275 0.581 10.766 1.00 0.00 H new ATOM 0 HH TYR A 9 3.443 2.108 11.903 1.00 0.00 H new ATOM 147 N TRP A 10 6.919 -2.551 6.183 1.00 0.00 N ATOM 148 CA TRP A 10 8.390 -2.646 5.968 1.00 0.00 C ATOM 149 C TRP A 10 8.666 -3.445 4.692 1.00 0.00 C ATOM 150 O TRP A 10 9.732 -3.992 4.505 1.00 0.00 O ATOM 151 CB TRP A 10 8.939 -3.384 7.194 1.00 0.00 C ATOM 152 CG TRP A 10 8.256 -2.895 8.431 1.00 0.00 C ATOM 153 CD1 TRP A 10 8.624 -1.808 9.148 1.00 0.00 C ATOM 154 CD2 TRP A 10 7.096 -3.458 9.109 1.00 0.00 C ATOM 155 NE1 TRP A 10 7.763 -1.670 10.222 1.00 0.00 N ATOM 156 CE2 TRP A 10 6.804 -2.663 10.241 1.00 0.00 C ATOM 157 CE3 TRP A 10 6.278 -4.572 8.850 1.00 0.00 C ATOM 158 CZ2 TRP A 10 5.737 -2.962 11.089 1.00 0.00 C ATOM 159 CZ3 TRP A 10 5.203 -4.877 9.701 1.00 0.00 C ATOM 160 CH2 TRP A 10 4.934 -4.073 10.819 1.00 0.00 C ATOM 0 H TRP A 10 6.469 -3.414 6.488 1.00 0.00 H new ATOM 0 HA TRP A 10 8.857 -1.668 5.853 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.784 -4.457 7.083 1.00 0.00 H new ATOM 0 HB3 TRP A 10 10.014 -3.224 7.274 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.454 -1.155 8.919 1.00 0.00 H new ATOM 0 HE1 TRP A 10 7.829 -0.925 10.916 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.477 -5.197 7.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.533 -2.339 11.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.580 -5.735 9.494 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.107 -4.313 11.470 1.00 0.00 H new ATOM 171 N ASN A 11 7.701 -3.517 3.817 1.00 0.00 N ATOM 172 CA ASN A 11 7.887 -4.280 2.549 1.00 0.00 C ATOM 173 C ASN A 11 8.216 -5.743 2.853 1.00 0.00 C ATOM 174 O ASN A 11 8.651 -6.482 1.991 1.00 0.00 O ATOM 175 CB ASN A 11 9.063 -3.601 1.847 1.00 0.00 C ATOM 176 CG ASN A 11 8.753 -2.117 1.649 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.336 -1.443 2.570 1.00 0.00 O ATOM 178 ND2 ASN A 11 8.939 -1.575 0.477 1.00 0.00 N ATOM 0 H ASN A 11 6.787 -3.078 3.926 1.00 0.00 H new ATOM 0 HA ASN A 11 6.988 -4.280 1.932 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.970 -3.718 2.440 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.248 -4.076 0.884 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.734 -0.586 0.334 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.289 -2.140 -0.297 1.00 0.00 H new ATOM 185 N CYS A 12 8.012 -6.168 4.069 1.00 0.00 N ATOM 186 CA CYS A 12 8.312 -7.585 4.420 1.00 0.00 C ATOM 187 C CYS A 12 7.318 -8.517 3.725 1.00 0.00 C ATOM 188 O CYS A 12 7.661 -9.599 3.295 1.00 0.00 O ATOM 189 CB CYS A 12 8.156 -7.662 5.938 1.00 0.00 C ATOM 190 SG CYS A 12 9.698 -7.137 6.728 1.00 0.00 S ATOM 0 H CYS A 12 7.651 -5.597 4.834 1.00 0.00 H new ATOM 0 HA CYS A 12 9.309 -7.890 4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.333 -7.025 6.263 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.909 -8.680 6.238 1.00 0.00 H new ATOM 195 N LYS A 13 6.091 -8.097 3.606 1.00 0.00 N ATOM 196 CA LYS A 13 5.070 -8.948 2.933 1.00 0.00 C ATOM 197 C LYS A 13 4.774 -8.395 1.536 1.00 0.00 C ATOM 198 O LYS A 13 3.636 -8.287 1.126 1.00 0.00 O ATOM 199 CB LYS A 13 3.830 -8.856 3.824 1.00 0.00 C ATOM 200 CG LYS A 13 3.907 -9.921 4.919 1.00 0.00 C ATOM 201 CD LYS A 13 3.955 -9.241 6.290 1.00 0.00 C ATOM 202 CE LYS A 13 2.683 -9.576 7.072 1.00 0.00 C ATOM 203 NZ LYS A 13 3.055 -10.731 7.936 1.00 0.00 N ATOM 0 H LYS A 13 5.749 -7.198 3.947 1.00 0.00 H new ATOM 0 HA LYS A 13 5.401 -9.979 2.806 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.763 -7.864 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.929 -8.998 3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.043 -10.582 4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.793 -10.540 4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.833 -9.575 6.843 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.046 -8.162 6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.352 -8.727 7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.863 -9.833 6.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.233 -11.019 8.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.360 -11.527 7.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.833 -10.455 8.569 1.00 0.00 H new ATOM 217 N ARG A 14 5.795 -8.038 0.806 1.00 0.00 N ATOM 218 CA ARG A 14 5.583 -7.487 -0.563 1.00 0.00 C ATOM 219 C ARG A 14 4.781 -6.182 -0.487 1.00 0.00 C ATOM 220 O ARG A 14 4.420 -5.725 0.580 1.00 0.00 O ATOM 221 CB ARG A 14 4.801 -8.565 -1.313 1.00 0.00 C ATOM 222 CG ARG A 14 5.588 -8.996 -2.553 1.00 0.00 C ATOM 223 CD ARG A 14 5.128 -10.389 -2.997 1.00 0.00 C ATOM 224 NE ARG A 14 5.588 -11.309 -1.919 1.00 0.00 N ATOM 225 CZ ARG A 14 6.610 -12.097 -2.123 1.00 0.00 C ATOM 226 NH1 ARG A 14 6.800 -12.629 -3.300 1.00 0.00 N ATOM 227 NH2 ARG A 14 7.441 -12.352 -1.150 1.00 0.00 N ATOM 0 H ARG A 14 6.770 -8.104 1.099 1.00 0.00 H new ATOM 0 HA ARG A 14 6.522 -7.251 -1.065 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.628 -9.423 -0.663 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.823 -8.183 -1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.437 -8.278 -3.359 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.655 -9.008 -2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.045 -10.428 -3.114 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.563 -10.660 -3.959 1.00 0.00 H new ATOM 0 HE ARG A 14 5.105 -11.324 -1.021 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.150 -12.429 -4.061 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.598 -13.244 -3.459 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.293 -11.936 -0.230 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.239 -12.967 -1.309 1.00 0.00 H new ATOM 241 N ILE A 15 4.508 -5.575 -1.610 1.00 0.00 N ATOM 242 CA ILE A 15 3.738 -4.296 -1.601 1.00 0.00 C ATOM 243 C ILE A 15 2.235 -4.574 -1.501 1.00 0.00 C ATOM 244 O ILE A 15 1.434 -3.672 -1.363 1.00 0.00 O ATOM 245 CB ILE A 15 4.074 -3.627 -2.933 1.00 0.00 C ATOM 246 CG1 ILE A 15 5.595 -3.508 -3.072 1.00 0.00 C ATOM 247 CG2 ILE A 15 3.448 -2.232 -2.978 1.00 0.00 C ATOM 248 CD1 ILE A 15 6.035 -4.110 -4.409 1.00 0.00 C ATOM 0 H ILE A 15 4.784 -5.908 -2.534 1.00 0.00 H new ATOM 0 HA ILE A 15 3.995 -3.667 -0.749 1.00 0.00 H new ATOM 0 HB ILE A 15 3.678 -4.228 -3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.895 -2.462 -3.016 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.088 -4.025 -2.249 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.688 -1.756 -3.929 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.366 -2.315 -2.877 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.843 -1.629 -2.160 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.117 -4.025 -4.508 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.748 -5.161 -4.447 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.553 -3.573 -5.226 1.00 0.00 H new ATOM 260 N CYS A 16 1.849 -5.817 -1.573 1.00 0.00 N ATOM 261 CA CYS A 16 0.398 -6.156 -1.481 1.00 0.00 C ATOM 262 C CYS A 16 0.180 -7.299 -0.487 1.00 0.00 C ATOM 263 O CYS A 16 1.097 -8.017 -0.138 1.00 0.00 O ATOM 264 CB CYS A 16 0.003 -6.598 -2.889 1.00 0.00 C ATOM 265 SG CYS A 16 -1.745 -7.071 -2.903 1.00 0.00 S ATOM 0 H CYS A 16 2.474 -6.614 -1.692 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.197 -5.312 -1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.178 -5.789 -3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.621 -7.438 -3.205 1.00 0.00 H new ATOM 270 N TRP A 17 -1.031 -7.478 -0.034 1.00 0.00 N ATOM 271 CA TRP A 17 -1.314 -8.580 0.931 1.00 0.00 C ATOM 272 C TRP A 17 -2.058 -9.715 0.222 1.00 0.00 C ATOM 273 O TRP A 17 -1.940 -9.895 -0.973 1.00 0.00 O ATOM 274 CB TRP A 17 -2.202 -7.947 2.004 1.00 0.00 C ATOM 275 CG TRP A 17 -1.928 -8.595 3.324 1.00 0.00 C ATOM 276 CD1 TRP A 17 -0.696 -8.830 3.833 1.00 0.00 C ATOM 277 CD2 TRP A 17 -2.880 -9.094 4.308 1.00 0.00 C ATOM 278 NE1 TRP A 17 -0.832 -9.441 5.067 1.00 0.00 N ATOM 279 CE2 TRP A 17 -2.158 -9.625 5.403 1.00 0.00 C ATOM 280 CE3 TRP A 17 -4.285 -9.138 4.357 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -2.807 -10.180 6.508 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -4.941 -9.695 5.467 1.00 0.00 C ATOM 283 CH2 TRP A 17 -4.203 -10.215 6.540 1.00 0.00 C ATOM 0 H TRP A 17 -1.838 -6.909 -0.290 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.405 -9.006 1.355 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -2.009 -6.876 2.066 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.252 -8.067 1.739 1.00 0.00 H new ATOM 0 HD1 TRP A 17 0.240 -8.581 3.354 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -0.048 -9.721 5.656 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.863 -8.741 3.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -2.234 -10.579 7.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.020 -9.723 5.494 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.714 -10.642 7.390 1.00 0.00 H new ATOM 294 N TYR A 18 -2.827 -10.480 0.948 1.00 0.00 N ATOM 295 CA TYR A 18 -3.578 -11.598 0.310 1.00 0.00 C ATOM 296 C TYR A 18 -5.060 -11.236 0.191 1.00 0.00 C ATOM 297 O TYR A 18 -5.787 -11.804 -0.600 1.00 0.00 O ATOM 298 CB TYR A 18 -3.393 -12.794 1.244 1.00 0.00 C ATOM 299 CG TYR A 18 -3.166 -14.043 0.427 1.00 0.00 C ATOM 300 CD1 TYR A 18 -3.689 -14.138 -0.870 1.00 0.00 C ATOM 301 CD2 TYR A 18 -2.432 -15.107 0.964 1.00 0.00 C ATOM 302 CE1 TYR A 18 -3.478 -15.297 -1.627 1.00 0.00 C ATOM 303 CE2 TYR A 18 -2.221 -16.265 0.206 1.00 0.00 C ATOM 304 CZ TYR A 18 -2.744 -16.360 -1.089 1.00 0.00 C ATOM 305 OH TYR A 18 -2.536 -17.504 -1.834 1.00 0.00 O ATOM 0 H TYR A 18 -2.967 -10.379 1.953 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.218 -11.812 -0.696 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.546 -12.622 1.908 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.273 -12.915 1.875 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.255 -13.317 -1.286 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.028 -15.035 1.963 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.882 -15.370 -2.626 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.654 -17.086 0.621 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.006 -18.142 -1.312 1.00 0.00 H new ATOM 315 N ASN A 19 -5.513 -10.292 0.970 1.00 0.00 N ATOM 316 CA ASN A 19 -6.948 -9.893 0.901 1.00 0.00 C ATOM 317 C ASN A 19 -7.098 -8.604 0.090 1.00 0.00 C ATOM 318 O ASN A 19 -6.213 -7.771 0.062 1.00 0.00 O ATOM 319 CB ASN A 19 -7.366 -9.668 2.356 1.00 0.00 C ATOM 320 CG ASN A 19 -8.593 -10.524 2.673 1.00 0.00 C ATOM 321 OD1 ASN A 19 -9.672 -10.007 2.882 1.00 0.00 O ATOM 322 ND2 ASN A 19 -8.474 -11.823 2.719 1.00 0.00 N ATOM 0 H ASN A 19 -4.952 -9.780 1.651 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.566 -10.647 0.413 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.546 -9.927 3.025 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.592 -8.615 2.522 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.286 -12.402 2.930 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.569 -12.259 2.544 1.00 0.00 H new ATOM 329 N ASN A 20 -8.209 -8.433 -0.573 1.00 0.00 N ATOM 330 CA ASN A 20 -8.413 -7.199 -1.386 1.00 0.00 C ATOM 331 C ASN A 20 -8.933 -6.062 -0.503 1.00 0.00 C ATOM 332 O ASN A 20 -8.747 -4.898 -0.799 1.00 0.00 O ATOM 333 CB ASN A 20 -9.459 -7.588 -2.430 1.00 0.00 C ATOM 334 CG ASN A 20 -9.643 -6.442 -3.425 1.00 0.00 C ATOM 335 OD1 ASN A 20 -8.769 -6.168 -4.223 1.00 0.00 O ATOM 336 ND2 ASN A 20 -10.752 -5.755 -3.411 1.00 0.00 N ATOM 0 H ASN A 20 -8.985 -9.095 -0.587 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.489 -6.846 -1.843 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.146 -8.491 -2.954 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.407 -7.815 -1.942 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.885 -4.988 -4.070 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.486 -5.985 -2.741 1.00 0.00 H new ATOM 343 N LYS A 21 -9.586 -6.389 0.578 1.00 0.00 N ATOM 344 CA LYS A 21 -10.119 -5.325 1.477 1.00 0.00 C ATOM 345 C LYS A 21 -9.081 -4.958 2.542 1.00 0.00 C ATOM 346 O LYS A 21 -9.047 -3.845 3.029 1.00 0.00 O ATOM 347 CB LYS A 21 -11.359 -5.943 2.125 1.00 0.00 C ATOM 348 CG LYS A 21 -12.071 -4.892 2.979 1.00 0.00 C ATOM 349 CD LYS A 21 -13.320 -5.510 3.612 1.00 0.00 C ATOM 350 CE LYS A 21 -14.570 -4.803 3.081 1.00 0.00 C ATOM 351 NZ LYS A 21 -15.312 -5.850 2.326 1.00 0.00 N ATOM 0 H LYS A 21 -9.774 -7.346 0.878 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.353 -4.407 0.937 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.034 -6.319 1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.073 -6.794 2.742 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.401 -4.524 3.756 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.348 -4.035 2.365 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.367 -6.575 3.383 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.272 -5.420 4.697 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.173 -4.402 3.896 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.306 -3.964 2.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.183 -5.441 1.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.716 -6.209 1.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.556 -6.632 2.966 1.00 0.00 H new ATOM 365 N TYR A 22 -8.236 -5.884 2.908 1.00 0.00 N ATOM 366 CA TYR A 22 -7.204 -5.581 3.942 1.00 0.00 C ATOM 367 C TYR A 22 -6.341 -4.397 3.496 1.00 0.00 C ATOM 368 O TYR A 22 -6.086 -3.483 4.255 1.00 0.00 O ATOM 369 CB TYR A 22 -6.364 -6.853 4.048 1.00 0.00 C ATOM 370 CG TYR A 22 -5.576 -6.827 5.336 1.00 0.00 C ATOM 371 CD1 TYR A 22 -6.161 -7.285 6.522 1.00 0.00 C ATOM 372 CD2 TYR A 22 -4.262 -6.344 5.344 1.00 0.00 C ATOM 373 CE1 TYR A 22 -5.432 -7.261 7.718 1.00 0.00 C ATOM 374 CE2 TYR A 22 -3.532 -6.320 6.540 1.00 0.00 C ATOM 375 CZ TYR A 22 -4.117 -6.779 7.727 1.00 0.00 C ATOM 376 OH TYR A 22 -3.399 -6.753 8.905 1.00 0.00 O ATOM 0 H TYR A 22 -8.215 -6.834 2.537 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.645 -5.306 4.900 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.009 -7.731 4.021 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.688 -6.928 3.196 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.175 -7.657 6.515 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.811 -5.990 4.429 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.884 -7.614 8.633 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.518 -5.948 6.546 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.504 -6.391 8.735 1.00 0.00 H new ATOM 386 N CYS A 23 -5.892 -4.403 2.269 1.00 0.00 N ATOM 387 CA CYS A 23 -5.051 -3.273 1.781 1.00 0.00 C ATOM 388 C CYS A 23 -5.872 -1.982 1.773 1.00 0.00 C ATOM 389 O CYS A 23 -5.411 -0.936 2.187 1.00 0.00 O ATOM 390 CB CYS A 23 -4.642 -3.662 0.361 1.00 0.00 C ATOM 391 SG CYS A 23 -2.899 -3.248 0.101 1.00 0.00 S ATOM 0 H CYS A 23 -6.071 -5.139 1.586 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.182 -3.097 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.801 -4.729 0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.264 -3.138 -0.365 1.00 0.00 H new ATOM 396 N ASN A 24 -7.092 -2.049 1.314 1.00 0.00 N ATOM 397 CA ASN A 24 -7.950 -0.830 1.289 1.00 0.00 C ATOM 398 C ASN A 24 -8.082 -0.264 2.704 1.00 0.00 C ATOM 399 O ASN A 24 -8.037 0.929 2.912 1.00 0.00 O ATOM 400 CB ASN A 24 -9.307 -1.313 0.775 1.00 0.00 C ATOM 401 CG ASN A 24 -10.097 -0.129 0.215 1.00 0.00 C ATOM 402 OD1 ASN A 24 -9.526 0.869 -0.175 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.400 -0.200 0.157 1.00 0.00 N ATOM 0 H ASN A 24 -7.532 -2.896 0.955 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.538 -0.040 0.662 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.166 -2.067 0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.865 -1.786 1.583 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.937 0.583 -0.216 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.880 -1.038 0.484 1.00 0.00 H new ATOM 410 N ASP A 25 -8.240 -1.116 3.681 1.00 0.00 N ATOM 411 CA ASP A 25 -8.369 -0.626 5.082 1.00 0.00 C ATOM 412 C ASP A 25 -7.141 0.205 5.463 1.00 0.00 C ATOM 413 O ASP A 25 -7.251 1.353 5.845 1.00 0.00 O ATOM 414 CB ASP A 25 -8.450 -1.891 5.939 1.00 0.00 C ATOM 415 CG ASP A 25 -9.912 -2.319 6.078 1.00 0.00 C ATOM 416 OD1 ASP A 25 -10.430 -2.902 5.140 1.00 0.00 O ATOM 417 OD2 ASP A 25 -10.490 -2.056 7.120 1.00 0.00 O ATOM 0 H ASP A 25 -8.285 -2.129 3.569 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.241 0.013 5.219 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.868 -2.691 5.482 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.019 -1.705 6.923 1.00 0.00 H new ATOM 422 N LEU A 26 -5.971 -0.364 5.357 1.00 0.00 N ATOM 423 CA LEU A 26 -4.740 0.399 5.709 1.00 0.00 C ATOM 424 C LEU A 26 -4.600 1.616 4.793 1.00 0.00 C ATOM 425 O LEU A 26 -4.173 2.673 5.214 1.00 0.00 O ATOM 426 CB LEU A 26 -3.586 -0.579 5.487 1.00 0.00 C ATOM 427 CG LEU A 26 -2.981 -0.970 6.836 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.692 -2.472 6.849 1.00 0.00 C ATOM 429 CD2 LEU A 26 -1.678 -0.199 7.051 1.00 0.00 C ATOM 0 H LEU A 26 -5.815 -1.322 5.043 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.761 0.771 6.733 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.943 -1.467 4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.825 -0.122 4.854 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.683 -0.728 7.634 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.261 -2.751 7.810 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.620 -3.022 6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.989 -2.714 6.052 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.245 -0.477 8.012 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.976 -0.442 6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.883 0.872 7.041 1.00 0.00 H new ATOM 441 N CYS A 27 -4.961 1.482 3.547 1.00 0.00 N ATOM 442 CA CYS A 27 -4.852 2.642 2.621 1.00 0.00 C ATOM 443 C CYS A 27 -5.774 3.764 3.099 1.00 0.00 C ATOM 444 O CYS A 27 -5.400 4.921 3.122 1.00 0.00 O ATOM 445 CB CYS A 27 -5.287 2.110 1.256 1.00 0.00 C ATOM 446 SG CYS A 27 -3.855 1.371 0.428 1.00 0.00 S ATOM 0 H CYS A 27 -5.325 0.624 3.132 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.844 3.055 2.577 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.077 1.369 1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.697 2.918 0.650 1.00 0.00 H new ATOM 451 N LYS A 28 -6.971 3.430 3.500 1.00 0.00 N ATOM 452 CA LYS A 28 -7.906 4.476 3.997 1.00 0.00 C ATOM 453 C LYS A 28 -7.269 5.199 5.183 1.00 0.00 C ATOM 454 O LYS A 28 -7.542 6.355 5.439 1.00 0.00 O ATOM 455 CB LYS A 28 -9.157 3.717 4.437 1.00 0.00 C ATOM 456 CG LYS A 28 -9.702 2.905 3.262 1.00 0.00 C ATOM 457 CD LYS A 28 -10.883 3.644 2.635 1.00 0.00 C ATOM 458 CE LYS A 28 -12.178 3.231 3.338 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.153 2.992 2.237 1.00 0.00 N ATOM 0 H LYS A 28 -7.340 2.479 3.504 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.140 5.227 3.242 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.920 3.056 5.270 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.914 4.417 4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.920 2.751 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.016 1.918 3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.738 4.721 2.721 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.945 3.414 1.571 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.032 2.333 3.939 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.528 4.012 4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.068 2.704 2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.276 3.866 1.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.796 2.239 1.615 1.00 0.00 H new ATOM 473 N GLY A 29 -6.408 4.529 5.902 1.00 0.00 N ATOM 474 CA GLY A 29 -5.739 5.185 7.058 1.00 0.00 C ATOM 475 C GLY A 29 -4.960 6.386 6.531 1.00 0.00 C ATOM 476 O GLY A 29 -4.918 7.436 7.139 1.00 0.00 O ATOM 0 H GLY A 29 -6.141 3.558 5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.476 5.503 7.795 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.069 4.486 7.558 1.00 0.00 H new ATOM 480 N LEU A 30 -4.361 6.236 5.381 1.00 0.00 N ATOM 481 CA LEU A 30 -3.601 7.363 4.777 1.00 0.00 C ATOM 482 C LEU A 30 -4.542 8.188 3.897 1.00 0.00 C ATOM 483 O LEU A 30 -4.120 8.901 3.010 1.00 0.00 O ATOM 484 CB LEU A 30 -2.508 6.702 3.936 1.00 0.00 C ATOM 485 CG LEU A 30 -1.683 5.766 4.820 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.204 4.572 3.992 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.472 6.521 5.373 1.00 0.00 C ATOM 0 H LEU A 30 -4.367 5.376 4.832 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.175 8.036 5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.955 6.143 3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.865 7.462 3.493 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.299 5.412 5.647 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.616 3.905 4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.066 4.033 3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.589 4.926 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.116 5.854 6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.144 6.876 4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.812 7.372 5.964 1.00 0.00 H new ATOM 499 N LYS A 31 -5.821 8.084 4.143 1.00 0.00 N ATOM 500 CA LYS A 31 -6.819 8.848 3.343 1.00 0.00 C ATOM 501 C LYS A 31 -6.899 8.307 1.915 1.00 0.00 C ATOM 502 O LYS A 31 -7.434 8.947 1.034 1.00 0.00 O ATOM 503 CB LYS A 31 -6.322 10.293 3.341 1.00 0.00 C ATOM 504 CG LYS A 31 -7.467 11.223 2.932 1.00 0.00 C ATOM 505 CD LYS A 31 -7.985 11.968 4.164 1.00 0.00 C ATOM 506 CE LYS A 31 -9.498 12.163 4.047 1.00 0.00 C ATOM 507 NZ LYS A 31 -10.089 10.888 4.541 1.00 0.00 N ATOM 0 H LYS A 31 -6.220 7.495 4.874 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.820 8.764 3.766 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.954 10.564 4.331 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.486 10.401 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.121 11.935 2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.273 10.647 2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.749 11.405 5.067 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.489 12.935 4.252 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.834 13.011 4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.792 12.361 3.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.126 10.963 4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.797 10.107 3.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.757 10.703 5.509 1.00 0.00 H new ATOM 521 N ALA A 32 -6.385 7.130 1.673 1.00 0.00 N ATOM 522 CA ALA A 32 -6.455 6.570 0.297 1.00 0.00 C ATOM 523 C ALA A 32 -7.765 5.794 0.130 1.00 0.00 C ATOM 524 O ALA A 32 -7.783 4.580 0.116 1.00 0.00 O ATOM 525 CB ALA A 32 -5.248 5.641 0.186 1.00 0.00 C ATOM 0 H ALA A 32 -5.924 6.538 2.364 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.436 7.338 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.228 5.187 -0.805 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.333 6.213 0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.320 4.859 0.942 1.00 0.00 H new ATOM 531 N ASP A 33 -8.861 6.495 0.022 1.00 0.00 N ATOM 532 CA ASP A 33 -10.183 5.816 -0.128 1.00 0.00 C ATOM 533 C ASP A 33 -10.070 4.603 -1.052 1.00 0.00 C ATOM 534 O ASP A 33 -10.050 3.473 -0.606 1.00 0.00 O ATOM 535 CB ASP A 33 -11.101 6.874 -0.739 1.00 0.00 C ATOM 536 CG ASP A 33 -12.231 7.196 0.242 1.00 0.00 C ATOM 537 OD1 ASP A 33 -11.964 7.875 1.220 1.00 0.00 O ATOM 538 OD2 ASP A 33 -13.342 6.758 -0.002 1.00 0.00 O ATOM 0 H ASP A 33 -8.899 7.514 0.031 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.560 5.443 0.824 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.533 7.777 -0.966 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.514 6.513 -1.681 1.00 0.00 H new ATOM 543 N SER A 34 -10.006 4.829 -2.333 1.00 0.00 N ATOM 544 CA SER A 34 -9.903 3.688 -3.289 1.00 0.00 C ATOM 545 C SER A 34 -8.570 2.957 -3.108 1.00 0.00 C ATOM 546 O SER A 34 -7.566 3.328 -3.684 1.00 0.00 O ATOM 547 CB SER A 34 -9.979 4.326 -4.675 1.00 0.00 C ATOM 548 OG SER A 34 -10.487 3.375 -5.603 1.00 0.00 O ATOM 0 H SER A 34 -10.020 5.754 -2.762 1.00 0.00 H new ATOM 0 HA SER A 34 -10.690 2.950 -3.134 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.623 5.205 -4.648 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.991 4.664 -4.987 1.00 0.00 H new ATOM 0 HG SER A 34 -10.539 3.782 -6.493 1.00 0.00 H new ATOM 554 N GLY A 35 -8.549 1.923 -2.310 1.00 0.00 N ATOM 555 CA GLY A 35 -7.280 1.175 -2.094 1.00 0.00 C ATOM 556 C GLY A 35 -7.516 -0.317 -2.329 1.00 0.00 C ATOM 557 O GLY A 35 -7.909 -1.043 -1.438 1.00 0.00 O ATOM 0 H GLY A 35 -9.356 1.565 -1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.510 1.543 -2.772 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.917 1.340 -1.080 1.00 0.00 H new ATOM 561 N TYR A 36 -7.269 -0.782 -3.523 1.00 0.00 N ATOM 562 CA TYR A 36 -7.471 -2.230 -3.816 1.00 0.00 C ATOM 563 C TYR A 36 -6.123 -2.895 -4.105 1.00 0.00 C ATOM 564 O TYR A 36 -5.189 -2.255 -4.545 1.00 0.00 O ATOM 565 CB TYR A 36 -8.373 -2.264 -5.053 1.00 0.00 C ATOM 566 CG TYR A 36 -7.570 -1.901 -6.281 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.715 -2.846 -6.861 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.681 -0.622 -6.837 1.00 0.00 C ATOM 569 CE1 TYR A 36 -5.972 -2.512 -7.999 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.937 -0.287 -7.975 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.082 -1.232 -8.557 1.00 0.00 C ATOM 572 OH TYR A 36 -5.349 -0.903 -9.679 1.00 0.00 O ATOM 0 H TYR A 36 -6.936 -0.222 -4.308 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.917 -2.768 -2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.807 -3.257 -5.171 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.202 -1.567 -4.930 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.629 -3.833 -6.430 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.340 0.107 -6.389 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.314 -3.241 -8.447 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.022 0.700 -8.404 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.806 -0.109 -9.494 1.00 0.00 H new ATOM 582 N CYS A 37 -6.010 -4.171 -3.862 1.00 0.00 N ATOM 583 CA CYS A 37 -4.714 -4.863 -4.125 1.00 0.00 C ATOM 584 C CYS A 37 -4.838 -5.785 -5.338 1.00 0.00 C ATOM 585 O CYS A 37 -5.835 -6.455 -5.524 1.00 0.00 O ATOM 586 CB CYS A 37 -4.429 -5.675 -2.860 1.00 0.00 C ATOM 587 SG CYS A 37 -2.718 -5.394 -2.337 1.00 0.00 S ATOM 0 H CYS A 37 -6.754 -4.764 -3.494 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.912 -4.159 -4.345 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.116 -5.384 -2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.593 -6.736 -3.051 1.00 0.00 H new ATOM 592 N TRP A 38 -3.830 -5.827 -6.164 1.00 0.00 N ATOM 593 CA TRP A 38 -3.885 -6.709 -7.363 1.00 0.00 C ATOM 594 C TRP A 38 -3.572 -8.153 -6.961 1.00 0.00 C ATOM 595 O TRP A 38 -2.440 -8.590 -7.012 1.00 0.00 O ATOM 596 CB TRP A 38 -2.806 -6.163 -8.299 1.00 0.00 C ATOM 597 CG TRP A 38 -3.027 -6.694 -9.678 1.00 0.00 C ATOM 598 CD1 TRP A 38 -2.284 -7.661 -10.267 1.00 0.00 C ATOM 599 CD2 TRP A 38 -4.040 -6.306 -10.650 1.00 0.00 C ATOM 600 NE1 TRP A 38 -2.778 -7.890 -11.539 1.00 0.00 N ATOM 601 CE2 TRP A 38 -3.860 -7.080 -11.820 1.00 0.00 C ATOM 602 CE3 TRP A 38 -5.087 -5.369 -10.628 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -4.690 -6.927 -12.932 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -5.924 -5.212 -11.745 1.00 0.00 C ATOM 605 CH2 TRP A 38 -5.726 -5.990 -12.894 1.00 0.00 C ATOM 0 H TRP A 38 -2.970 -5.288 -6.061 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.867 -6.715 -7.835 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.835 -5.073 -8.308 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.818 -6.452 -7.940 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.444 -8.170 -9.818 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -2.390 -8.573 -12.189 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -5.249 -4.766 -9.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -4.533 -7.528 -13.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.725 -4.488 -11.718 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -6.374 -5.865 -13.749 1.00 0.00 H new ATOM 616 N GLY A 39 -4.566 -8.892 -6.551 1.00 0.00 N ATOM 617 CA GLY A 39 -4.324 -10.302 -6.134 1.00 0.00 C ATOM 618 C GLY A 39 -3.795 -11.111 -7.318 1.00 0.00 C ATOM 619 O GLY A 39 -4.525 -11.829 -7.971 1.00 0.00 O ATOM 0 H GLY A 39 -5.535 -8.580 -6.487 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.607 -10.330 -5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.249 -10.745 -5.764 1.00 0.00 H new ATOM 623 N TRP A 40 -2.525 -11.003 -7.592 1.00 0.00 N ATOM 624 CA TRP A 40 -1.936 -11.768 -8.728 1.00 0.00 C ATOM 625 C TRP A 40 -0.422 -11.862 -8.552 1.00 0.00 C ATOM 626 O TRP A 40 0.116 -12.899 -8.217 1.00 0.00 O ATOM 627 CB TRP A 40 -2.282 -10.956 -9.977 1.00 0.00 C ATOM 628 CG TRP A 40 -1.624 -11.564 -11.168 1.00 0.00 C ATOM 629 CD1 TRP A 40 -0.943 -10.880 -12.113 1.00 0.00 C ATOM 630 CD2 TRP A 40 -1.576 -12.964 -11.560 1.00 0.00 C ATOM 631 NE1 TRP A 40 -0.480 -11.772 -13.061 1.00 0.00 N ATOM 632 CE2 TRP A 40 -0.844 -13.070 -12.764 1.00 0.00 C ATOM 633 CE3 TRP A 40 -2.092 -14.139 -10.990 1.00 0.00 C ATOM 634 CZ2 TRP A 40 -0.632 -14.303 -13.384 1.00 0.00 C ATOM 635 CZ3 TRP A 40 -1.882 -15.381 -11.609 1.00 0.00 C ATOM 636 CH2 TRP A 40 -1.153 -15.463 -12.804 1.00 0.00 C ATOM 0 H TRP A 40 -1.868 -10.417 -7.078 1.00 0.00 H new ATOM 0 HA TRP A 40 -2.320 -12.786 -8.791 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -3.362 -10.931 -10.119 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.953 -9.924 -9.855 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.786 -9.812 -12.125 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.065 -11.504 -13.881 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.654 -14.087 -10.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.070 -14.360 -14.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.284 -16.278 -11.162 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.994 -16.421 -13.276 1.00 0.00 H new ATOM 647 N THR A 41 0.263 -10.777 -8.770 1.00 0.00 N ATOM 648 CA THR A 41 1.743 -10.776 -8.616 1.00 0.00 C ATOM 649 C THR A 41 2.288 -9.377 -8.908 1.00 0.00 C ATOM 650 O THR A 41 3.314 -9.219 -9.539 1.00 0.00 O ATOM 651 CB THR A 41 2.254 -11.779 -9.653 1.00 0.00 C ATOM 652 OG1 THR A 41 3.650 -11.976 -9.470 1.00 0.00 O ATOM 653 CG2 THR A 41 1.991 -11.238 -11.060 1.00 0.00 C ATOM 0 H THR A 41 -0.142 -9.884 -9.050 1.00 0.00 H new ATOM 0 HA THR A 41 2.059 -11.044 -7.608 1.00 0.00 H new ATOM 0 HB THR A 41 1.734 -12.729 -9.529 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.105 -11.108 -9.469 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.355 -11.952 -11.798 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.920 -11.088 -11.198 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.510 -10.288 -11.188 1.00 0.00 H new ATOM 661 N LEU A 42 1.604 -8.359 -8.460 1.00 0.00 N ATOM 662 CA LEU A 42 2.082 -6.970 -8.725 1.00 0.00 C ATOM 663 C LEU A 42 2.270 -6.200 -7.415 1.00 0.00 C ATOM 664 O LEU A 42 3.368 -6.062 -6.915 1.00 0.00 O ATOM 665 CB LEU A 42 0.980 -6.328 -9.570 1.00 0.00 C ATOM 666 CG LEU A 42 1.280 -6.548 -11.053 1.00 0.00 C ATOM 667 CD1 LEU A 42 0.061 -7.174 -11.733 1.00 0.00 C ATOM 668 CD2 LEU A 42 1.596 -5.205 -11.715 1.00 0.00 C ATOM 0 H LEU A 42 0.739 -8.427 -7.924 1.00 0.00 H new ATOM 0 HA LEU A 42 3.048 -6.962 -9.231 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.013 -6.762 -9.316 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.917 -5.261 -9.355 1.00 0.00 H new ATOM 0 HG LEU A 42 2.136 -7.215 -11.154 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.275 -7.331 -12.790 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.167 -8.131 -11.263 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.795 -6.507 -11.631 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.810 -5.362 -12.772 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.739 -4.539 -11.613 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.464 -4.757 -11.232 1.00 0.00 H new ATOM 680 N SER A 43 1.205 -5.688 -6.862 1.00 0.00 N ATOM 681 CA SER A 43 1.315 -4.916 -5.591 1.00 0.00 C ATOM 682 C SER A 43 -0.015 -4.220 -5.287 1.00 0.00 C ATOM 683 O SER A 43 -0.948 -4.277 -6.063 1.00 0.00 O ATOM 684 CB SER A 43 2.411 -3.882 -5.848 1.00 0.00 C ATOM 685 OG SER A 43 2.393 -3.513 -7.220 1.00 0.00 O ATOM 0 H SER A 43 0.260 -5.771 -7.237 1.00 0.00 H new ATOM 0 HA SER A 43 1.549 -5.553 -4.738 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.254 -3.004 -5.221 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.385 -4.293 -5.582 1.00 0.00 H new ATOM 0 HG SER A 43 2.478 -2.540 -7.298 1.00 0.00 H new ATOM 691 N CYS A 44 -0.109 -3.563 -4.162 1.00 0.00 N ATOM 692 CA CYS A 44 -1.380 -2.867 -3.813 1.00 0.00 C ATOM 693 C CYS A 44 -1.531 -1.594 -4.648 1.00 0.00 C ATOM 694 O CYS A 44 -0.598 -1.138 -5.277 1.00 0.00 O ATOM 695 CB CYS A 44 -1.248 -2.526 -2.328 1.00 0.00 C ATOM 696 SG CYS A 44 -2.889 -2.211 -1.632 1.00 0.00 S ATOM 0 H CYS A 44 0.637 -3.479 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.258 -3.481 -4.013 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.768 -3.348 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.613 -1.649 -2.200 1.00 0.00 H new ATOM 701 N TYR A 45 -2.701 -1.017 -4.661 1.00 0.00 N ATOM 702 CA TYR A 45 -2.909 0.226 -5.457 1.00 0.00 C ATOM 703 C TYR A 45 -3.965 1.116 -4.790 1.00 0.00 C ATOM 704 O TYR A 45 -5.142 0.817 -4.802 1.00 0.00 O ATOM 705 CB TYR A 45 -3.400 -0.252 -6.825 1.00 0.00 C ATOM 706 CG TYR A 45 -3.173 0.828 -7.863 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.991 2.163 -7.472 1.00 0.00 C ATOM 708 CD2 TYR A 45 -3.150 0.491 -9.222 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.787 3.155 -8.438 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.944 1.485 -10.188 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.764 2.816 -9.795 1.00 0.00 C ATOM 712 OH TYR A 45 -2.563 3.795 -10.748 1.00 0.00 O ATOM 0 H TYR A 45 -3.521 -1.352 -4.156 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.998 0.819 -5.535 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.872 -1.161 -7.113 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.460 -0.501 -6.773 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.008 2.425 -6.425 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -3.291 -0.536 -9.526 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.647 4.182 -8.136 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.924 1.224 -11.236 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.140 4.563 -10.555 1.00 0.00 H new ATOM 722 N CYS A 46 -3.548 2.215 -4.219 1.00 0.00 N ATOM 723 CA CYS A 46 -4.521 3.135 -3.562 1.00 0.00 C ATOM 724 C CYS A 46 -4.306 4.563 -4.070 1.00 0.00 C ATOM 725 O CYS A 46 -3.188 5.016 -4.221 1.00 0.00 O ATOM 726 CB CYS A 46 -4.218 3.043 -2.065 1.00 0.00 C ATOM 727 SG CYS A 46 -4.370 1.323 -1.524 1.00 0.00 S ATOM 0 H CYS A 46 -2.574 2.515 -4.179 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.556 2.868 -3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.212 3.411 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.907 3.674 -1.504 1.00 0.00 H new ATOM 732 N GLN A 47 -5.365 5.276 -4.344 1.00 0.00 N ATOM 733 CA GLN A 47 -5.210 6.672 -4.849 1.00 0.00 C ATOM 734 C GLN A 47 -5.973 7.650 -3.951 1.00 0.00 C ATOM 735 O GLN A 47 -7.143 7.471 -3.677 1.00 0.00 O ATOM 736 CB GLN A 47 -5.815 6.662 -6.258 1.00 0.00 C ATOM 737 CG GLN A 47 -5.417 5.374 -6.985 1.00 0.00 C ATOM 738 CD GLN A 47 -5.330 5.642 -8.490 1.00 0.00 C ATOM 739 OE1 GLN A 47 -4.500 5.074 -9.171 1.00 0.00 O ATOM 740 NE2 GLN A 47 -6.158 6.489 -9.039 1.00 0.00 N ATOM 0 H GLN A 47 -6.327 4.955 -4.241 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.167 6.989 -4.855 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.901 6.736 -6.198 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.467 7.529 -6.819 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.457 5.016 -6.613 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.149 4.591 -6.786 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.855 6.965 -8.466 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.108 6.674 -10.041 1.00 0.00 H new ATOM 749 N GLY A 48 -5.323 8.687 -3.497 1.00 0.00 N ATOM 750 CA GLY A 48 -6.019 9.676 -2.623 1.00 0.00 C ATOM 751 C GLY A 48 -5.301 9.778 -1.275 1.00 0.00 C ATOM 752 O GLY A 48 -5.901 10.085 -0.267 1.00 0.00 O ATOM 0 H GLY A 48 -4.343 8.892 -3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.040 10.652 -3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.055 9.374 -2.471 1.00 0.00 H new ATOM 756 N LEU A 49 -4.019 9.537 -1.250 1.00 0.00 N ATOM 757 CA LEU A 49 -3.275 9.634 0.045 1.00 0.00 C ATOM 758 C LEU A 49 -2.416 10.907 0.063 1.00 0.00 C ATOM 759 O LEU A 49 -2.266 11.565 -0.947 1.00 0.00 O ATOM 760 CB LEU A 49 -2.393 8.373 0.147 1.00 0.00 C ATOM 761 CG LEU A 49 -1.995 7.860 -1.242 1.00 0.00 C ATOM 762 CD1 LEU A 49 -0.737 6.996 -1.128 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.132 7.016 -1.818 1.00 0.00 C ATOM 0 H LEU A 49 -3.456 9.279 -2.060 1.00 0.00 H new ATOM 0 HA LEU A 49 -3.958 9.692 0.893 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.497 8.599 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.931 7.593 0.685 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.798 8.709 -1.897 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.455 6.632 -2.116 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.077 7.591 -0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.936 6.148 -0.472 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.850 6.651 -2.806 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.326 6.169 -1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.032 7.625 -1.900 1.00 0.00 H new ATOM 775 N PRO A 50 -1.886 11.215 1.220 1.00 0.00 N ATOM 776 CA PRO A 50 -1.039 12.431 1.382 1.00 0.00 C ATOM 777 C PRO A 50 0.273 12.297 0.605 1.00 0.00 C ATOM 778 O PRO A 50 0.719 11.210 0.302 1.00 0.00 O ATOM 779 CB PRO A 50 -0.778 12.484 2.886 1.00 0.00 C ATOM 780 CG PRO A 50 -0.944 11.072 3.346 1.00 0.00 C ATOM 781 CD PRO A 50 -2.017 10.473 2.479 1.00 0.00 C ATOM 0 HA PRO A 50 -1.517 13.333 0.999 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.223 12.856 3.102 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.481 13.150 3.387 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.010 10.518 3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.228 11.036 4.398 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.866 9.403 2.333 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.006 10.598 2.919 1.00 0.00 H new ATOM 789 N ASP A 51 0.891 13.402 0.283 1.00 0.00 N ATOM 790 CA ASP A 51 2.176 13.351 -0.470 1.00 0.00 C ATOM 791 C ASP A 51 3.209 12.544 0.318 1.00 0.00 C ATOM 792 O ASP A 51 4.101 11.939 -0.244 1.00 0.00 O ATOM 793 CB ASP A 51 2.615 14.810 -0.601 1.00 0.00 C ATOM 794 CG ASP A 51 4.067 14.868 -1.076 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.459 13.990 -1.828 1.00 0.00 O ATOM 796 OD2 ASP A 51 4.763 15.789 -0.682 1.00 0.00 O ATOM 0 H ASP A 51 0.560 14.340 0.510 1.00 0.00 H new ATOM 0 HA ASP A 51 2.072 12.871 -1.443 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.970 15.332 -1.307 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.515 15.318 0.358 1.00 0.00 H new ATOM 801 N ASN A 52 3.087 12.523 1.616 1.00 0.00 N ATOM 802 CA ASN A 52 4.053 11.745 2.445 1.00 0.00 C ATOM 803 C ASN A 52 3.524 10.325 2.645 1.00 0.00 C ATOM 804 O ASN A 52 3.912 9.624 3.558 1.00 0.00 O ATOM 805 CB ASN A 52 4.124 12.487 3.781 1.00 0.00 C ATOM 806 CG ASN A 52 5.331 11.989 4.580 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.340 12.792 4.786 1.00 0.00 O flip ATOM 808 ND2 ASN A 52 5.356 10.858 5.022 1.00 0.00 N flip ATOM 0 H ASN A 52 2.360 13.011 2.140 1.00 0.00 H new ATOM 0 HA ASN A 52 5.035 11.665 1.980 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.207 13.560 3.609 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.207 12.325 4.348 1.00 0.00 H new ATOM 0 HD21 ASN A 52 4.568 10.230 4.862 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.165 10.536 5.554 1.00 0.00 H new ATOM 815 N ALA A 53 2.631 9.906 1.792 1.00 0.00 N ATOM 816 CA ALA A 53 2.053 8.538 1.912 1.00 0.00 C ATOM 817 C ALA A 53 3.142 7.476 1.737 1.00 0.00 C ATOM 818 O ALA A 53 3.675 7.291 0.660 1.00 0.00 O ATOM 819 CB ALA A 53 1.032 8.452 0.775 1.00 0.00 C ATOM 0 H ALA A 53 2.274 10.457 1.011 1.00 0.00 H new ATOM 0 HA ALA A 53 1.603 8.363 2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.555 7.472 0.788 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.275 9.226 0.906 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.538 8.597 -0.180 1.00 0.00 H new ATOM 825 N ARG A 54 3.475 6.777 2.788 1.00 0.00 N ATOM 826 CA ARG A 54 4.527 5.726 2.680 1.00 0.00 C ATOM 827 C ARG A 54 4.060 4.601 1.757 1.00 0.00 C ATOM 828 O ARG A 54 2.977 4.071 1.903 1.00 0.00 O ATOM 829 CB ARG A 54 4.722 5.209 4.106 1.00 0.00 C ATOM 830 CG ARG A 54 5.665 4.004 4.086 1.00 0.00 C ATOM 831 CD ARG A 54 4.845 2.713 4.069 1.00 0.00 C ATOM 832 NE ARG A 54 4.429 2.504 5.484 1.00 0.00 N ATOM 833 CZ ARG A 54 5.332 2.354 6.413 1.00 0.00 C ATOM 834 NH1 ARG A 54 6.522 1.919 6.101 1.00 0.00 N ATOM 835 NH2 ARG A 54 5.046 2.640 7.654 1.00 0.00 N ATOM 0 H ARG A 54 3.065 6.888 3.715 1.00 0.00 H new ATOM 0 HA ARG A 54 5.455 6.114 2.259 1.00 0.00 H new ATOM 0 HB2 ARG A 54 5.134 5.997 4.737 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.761 4.926 4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.310 4.049 3.209 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.315 4.023 4.961 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.980 2.803 3.412 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.437 1.874 3.703 1.00 0.00 H new ATOM 0 HE ARG A 54 3.439 2.478 5.726 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.746 1.697 5.131 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.229 1.802 6.827 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.116 2.981 7.898 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.752 2.523 8.380 1.00 0.00 H new ATOM 849 N ILE A 55 4.872 4.241 0.804 1.00 0.00 N ATOM 850 CA ILE A 55 4.489 3.158 -0.143 1.00 0.00 C ATOM 851 C ILE A 55 5.743 2.466 -0.677 1.00 0.00 C ATOM 852 O ILE A 55 6.815 2.590 -0.121 1.00 0.00 O ATOM 853 CB ILE A 55 3.739 3.866 -1.272 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.496 5.134 -1.673 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.337 4.245 -0.792 1.00 0.00 C ATOM 856 CD1 ILE A 55 3.642 5.956 -2.637 1.00 0.00 C ATOM 0 H ILE A 55 5.790 4.653 0.639 1.00 0.00 H new ATOM 0 HA ILE A 55 3.877 2.389 0.328 1.00 0.00 H new ATOM 0 HB ILE A 55 3.664 3.199 -2.131 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.733 5.724 -0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 55 5.443 4.871 -2.144 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.801 4.750 -1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.795 3.344 -0.504 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.414 4.912 0.067 1.00 0.00 H new ATOM 0 HD11 ILE A 55 4.182 6.859 -2.922 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.427 5.365 -3.527 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.706 6.231 -2.150 1.00 0.00 H new ATOM 868 N LYS A 56 5.611 1.738 -1.749 1.00 0.00 N ATOM 869 CA LYS A 56 6.791 1.030 -2.327 1.00 0.00 C ATOM 870 C LYS A 56 8.034 1.927 -2.275 1.00 0.00 C ATOM 871 O LYS A 56 8.279 2.719 -3.163 1.00 0.00 O ATOM 872 CB LYS A 56 6.403 0.733 -3.778 1.00 0.00 C ATOM 873 CG LYS A 56 6.018 2.034 -4.485 1.00 0.00 C ATOM 874 CD LYS A 56 5.236 1.710 -5.760 1.00 0.00 C ATOM 875 CE LYS A 56 6.034 2.175 -6.981 1.00 0.00 C ATOM 876 NZ LYS A 56 6.299 3.621 -6.740 1.00 0.00 N ATOM 0 H LYS A 56 4.735 1.601 -2.253 1.00 0.00 H new ATOM 0 HA LYS A 56 7.036 0.123 -1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.235 0.258 -4.297 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.569 0.032 -3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.414 2.655 -3.823 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.913 2.606 -4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.048 0.638 -5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.264 2.203 -5.738 1.00 0.00 H new ATOM 0 HE2 LYS A 56 6.964 1.615 -7.082 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.470 2.025 -7.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.160 4.151 -7.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 5.644 3.978 -6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.278 3.745 -6.412 1.00 0.00 H new ATOM 890 N ARG A 57 8.818 1.807 -1.238 1.00 0.00 N ATOM 891 CA ARG A 57 10.044 2.651 -1.124 1.00 0.00 C ATOM 892 C ARG A 57 11.233 1.795 -0.679 1.00 0.00 C ATOM 893 O ARG A 57 12.324 2.290 -0.471 1.00 0.00 O ATOM 894 CB ARG A 57 9.707 3.696 -0.061 1.00 0.00 C ATOM 895 CG ARG A 57 10.731 4.829 -0.115 1.00 0.00 C ATOM 896 CD ARG A 57 10.119 6.038 -0.826 1.00 0.00 C ATOM 897 NE ARG A 57 10.209 7.149 0.163 1.00 0.00 N ATOM 898 CZ ARG A 57 9.615 7.041 1.320 1.00 0.00 C ATOM 899 NH1 ARG A 57 8.464 6.431 1.409 1.00 0.00 N ATOM 900 NH2 ARG A 57 10.172 7.541 2.389 1.00 0.00 N ATOM 0 H ARG A 57 8.663 1.161 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 57 10.321 3.111 -2.073 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.704 4.090 -0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.708 3.237 0.928 1.00 0.00 H new ATOM 0 HG2 ARG A 57 11.038 5.104 0.894 1.00 0.00 H new ATOM 0 HG3 ARG A 57 11.626 4.499 -0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 57 10.664 6.277 -1.739 1.00 0.00 H new ATOM 0 HD3 ARG A 57 9.085 5.846 -1.112 1.00 0.00 H new ATOM 0 HE ARG A 57 10.734 7.993 -0.064 1.00 0.00 H new ATOM 0 HH11 ARG A 57 8.029 6.039 0.574 1.00 0.00 H new ATOM 0 HH12 ARG A 57 8.000 6.347 2.313 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.072 8.016 2.320 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.707 7.456 3.293 1.00 0.00 H new ATOM 914 N SER A 58 11.032 0.515 -0.532 1.00 0.00 N ATOM 915 CA SER A 58 12.147 -0.376 -0.100 1.00 0.00 C ATOM 916 C SER A 58 11.906 -1.797 -0.614 1.00 0.00 C ATOM 917 O SER A 58 10.983 -2.045 -1.364 1.00 0.00 O ATOM 918 CB SER A 58 12.115 -0.341 1.427 1.00 0.00 C ATOM 919 OG SER A 58 13.365 0.130 1.914 1.00 0.00 O ATOM 0 H SER A 58 10.141 0.045 -0.693 1.00 0.00 H new ATOM 0 HA SER A 58 13.113 -0.055 -0.490 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.310 0.309 1.770 1.00 0.00 H new ATOM 0 HB3 SER A 58 11.911 -1.337 1.821 1.00 0.00 H new ATOM 0 HG SER A 58 13.251 1.025 2.296 1.00 0.00 H new ATOM 925 N GLY A 59 12.723 -2.735 -0.219 1.00 0.00 N ATOM 926 CA GLY A 59 12.527 -4.133 -0.696 1.00 0.00 C ATOM 927 C GLY A 59 13.376 -5.096 0.138 1.00 0.00 C ATOM 928 O GLY A 59 13.715 -6.176 -0.304 1.00 0.00 O ATOM 0 H GLY A 59 13.514 -2.595 0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.474 -4.407 -0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.804 -4.209 -1.748 1.00 0.00 H new ATOM 932 N ARG A 60 13.722 -4.724 1.340 1.00 0.00 N ATOM 933 CA ARG A 60 14.544 -5.633 2.186 1.00 0.00 C ATOM 934 C ARG A 60 14.016 -5.649 3.620 1.00 0.00 C ATOM 935 O ARG A 60 14.764 -5.530 4.568 1.00 0.00 O ATOM 936 CB ARG A 60 15.960 -5.057 2.129 1.00 0.00 C ATOM 937 CG ARG A 60 16.013 -3.724 2.882 1.00 0.00 C ATOM 938 CD ARG A 60 15.857 -2.571 1.890 1.00 0.00 C ATOM 939 NE ARG A 60 17.114 -1.784 2.022 1.00 0.00 N ATOM 940 CZ ARG A 60 17.400 -0.858 1.149 1.00 0.00 C ATOM 941 NH1 ARG A 60 16.494 -0.459 0.298 1.00 0.00 N ATOM 942 NH2 ARG A 60 18.592 -0.329 1.127 1.00 0.00 N ATOM 0 H ARG A 60 13.472 -3.834 1.771 1.00 0.00 H new ATOM 0 HA ARG A 60 14.514 -6.664 1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 60 16.666 -5.761 2.569 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.261 -4.910 1.092 1.00 0.00 H new ATOM 0 HG2 ARG A 60 15.220 -3.685 3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 60 16.959 -3.633 3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 60 15.726 -2.939 0.873 1.00 0.00 H new ATOM 0 HD3 ARG A 60 14.983 -1.963 2.124 1.00 0.00 H new ATOM 0 HE ARG A 60 17.752 -1.969 2.796 1.00 0.00 H new ATOM 0 HH11 ARG A 60 15.561 -0.871 0.315 1.00 0.00 H new ATOM 0 HH12 ARG A 60 16.719 0.265 -0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 60 19.300 -0.639 1.792 1.00 0.00 H new ATOM 0 HH22 ARG A 60 18.816 0.395 0.444 1.00 0.00 H new ATOM 956 N CYS A 61 12.732 -5.799 3.778 1.00 0.00 N ATOM 957 CA CYS A 61 12.136 -5.828 5.147 1.00 0.00 C ATOM 958 C CYS A 61 12.676 -4.673 5.999 1.00 0.00 C ATOM 959 O CYS A 61 13.785 -4.712 6.491 1.00 0.00 O ATOM 960 CB CYS A 61 12.559 -7.174 5.737 1.00 0.00 C ATOM 961 SG CYS A 61 11.119 -8.268 5.840 1.00 0.00 S ATOM 0 H CYS A 61 12.063 -5.904 3.015 1.00 0.00 H new ATOM 0 HA CYS A 61 11.052 -5.715 5.121 1.00 0.00 H new ATOM 0 HB2 CYS A 61 13.331 -7.629 5.116 1.00 0.00 H new ATOM 0 HB3 CYS A 61 12.991 -7.029 6.727 1.00 0.00 H new ATOM 966 N ARG A 62 11.890 -3.647 6.176 1.00 0.00 N ATOM 967 CA ARG A 62 12.342 -2.486 6.996 1.00 0.00 C ATOM 968 C ARG A 62 12.187 -2.800 8.486 1.00 0.00 C ATOM 969 O ARG A 62 11.554 -2.069 9.222 1.00 0.00 O ATOM 970 CB ARG A 62 11.412 -1.340 6.594 1.00 0.00 C ATOM 971 CG ARG A 62 12.244 -0.147 6.120 1.00 0.00 C ATOM 972 CD ARG A 62 12.229 -0.092 4.591 1.00 0.00 C ATOM 973 NE ARG A 62 11.641 1.235 4.258 1.00 0.00 N ATOM 974 CZ ARG A 62 10.408 1.505 4.591 1.00 0.00 C ATOM 975 NH1 ARG A 62 9.431 0.784 4.112 1.00 0.00 N ATOM 976 NH2 ARG A 62 10.152 2.495 5.402 1.00 0.00 N ATOM 0 H ARG A 62 10.951 -3.562 5.787 1.00 0.00 H new ATOM 0 HA ARG A 62 13.391 -2.243 6.829 1.00 0.00 H new ATOM 0 HB2 ARG A 62 10.739 -1.665 5.801 1.00 0.00 H new ATOM 0 HB3 ARG A 62 10.790 -1.049 7.440 1.00 0.00 H new ATOM 0 HG2 ARG A 62 11.841 0.778 6.532 1.00 0.00 H new ATOM 0 HG3 ARG A 62 13.268 -0.237 6.482 1.00 0.00 H new ATOM 0 HD2 ARG A 62 13.235 -0.192 4.183 1.00 0.00 H new ATOM 0 HD3 ARG A 62 11.634 -0.904 4.173 1.00 0.00 H new ATOM 0 HE ARG A 62 12.202 1.933 3.770 1.00 0.00 H new ATOM 0 HH11 ARG A 62 9.631 0.010 3.478 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.467 0.994 4.372 1.00 0.00 H new ATOM 0 HH21 ARG A 62 10.916 3.058 5.776 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.188 2.705 5.662 1.00 0.00 H new ATOM 990 N ALA A 63 12.760 -3.881 8.938 1.00 0.00 N ATOM 991 CA ALA A 63 12.643 -4.239 10.380 1.00 0.00 C ATOM 992 C ALA A 63 13.528 -5.446 10.700 1.00 0.00 C ATOM 993 CB ALA A 63 11.167 -4.587 10.581 1.00 0.00 C ATOM 0 H ALA A 63 13.304 -4.532 8.372 1.00 0.00 H new ATOM 0 HA ALA A 63 12.965 -3.429 11.035 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.997 -4.863 11.622 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.552 -3.723 10.329 1.00 0.00 H new ATOM 0 HB3 ALA A 63 10.899 -5.423 9.935 1.00 0.00 H new TER 999 ALA A 63