USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 272 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= -1.07 K(o=-1.1,f=-3.3!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -22:sc= 0.142 USER MOD Single : A 9 SER OG : rot 110:sc= -0.763 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0131 K(o=-0.013,f=-1.8!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= 0.0965 X(o=0.096,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00957 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 148:sc= -0.345 (180deg=-2.19!) USER MOD Single : A 31 ASN : amide:sc= -0.748 K(o=-0.75,f=-4.7!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 146:sc= 2.36 (180deg=0.782) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.0299 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -0.756 1.749 5.543 1.00 0.00 N ATOM 37 CA ILE A 3 -1.650 2.633 6.337 1.00 0.00 C ATOM 38 C ILE A 3 -1.708 2.105 7.775 1.00 0.00 C ATOM 39 O ILE A 3 -1.526 0.929 8.025 1.00 0.00 O ATOM 40 CB ILE A 3 -3.069 2.708 5.699 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.163 2.418 6.735 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.210 1.701 4.557 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.485 3.027 6.265 1.00 0.00 C ATOM 0 HA ILE A 3 -1.254 3.648 6.343 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.189 3.722 5.317 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.274 1.342 6.871 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.882 2.834 7.702 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.210 1.774 4.129 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.469 1.918 3.787 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.052 0.693 4.939 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.262 2.821 7.001 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.369 4.105 6.152 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.767 2.590 5.307 1.00 0.00 H new ATOM 55 N ASN A 4 -1.964 2.966 8.718 1.00 0.00 N ATOM 56 CA ASN A 4 -2.038 2.520 10.138 1.00 0.00 C ATOM 57 C ASN A 4 -3.492 2.582 10.611 1.00 0.00 C ATOM 58 O ASN A 4 -3.881 3.479 11.333 1.00 0.00 O ATOM 59 CB ASN A 4 -1.176 3.438 11.006 1.00 0.00 C ATOM 60 CG ASN A 4 -1.112 2.881 12.430 1.00 0.00 C ATOM 61 OD1 ASN A 4 -2.109 2.447 12.971 1.00 0.00 O ATOM 62 ND2 ASN A 4 0.029 2.874 13.063 1.00 0.00 N ATOM 0 H ASN A 4 -2.126 3.962 8.568 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.671 1.497 10.221 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.172 3.514 10.588 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.594 4.445 11.016 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.083 2.504 14.012 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.866 3.238 12.609 1.00 0.00 H new ATOM 69 N VAL A 5 -4.297 1.638 10.207 1.00 0.00 N ATOM 70 CA VAL A 5 -5.726 1.646 10.632 1.00 0.00 C ATOM 71 C VAL A 5 -6.269 0.216 10.618 1.00 0.00 C ATOM 72 O VAL A 5 -5.813 -0.622 9.867 1.00 0.00 O ATOM 73 CB VAL A 5 -6.538 2.503 9.661 1.00 0.00 C ATOM 74 CG1 VAL A 5 -8.025 2.390 10.000 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.098 3.964 9.781 1.00 0.00 C ATOM 0 H VAL A 5 -4.028 0.862 9.602 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.804 2.057 11.638 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.371 2.154 8.642 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.604 3.001 9.307 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.339 1.350 9.916 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.193 2.738 11.019 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.676 4.576 9.089 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.265 4.312 10.800 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.038 4.046 9.539 1.00 0.00 H new ATOM 85 N LYS A 6 -7.238 -0.070 11.445 1.00 0.00 N ATOM 86 CA LYS A 6 -7.807 -1.439 11.482 1.00 0.00 C ATOM 87 C LYS A 6 -8.887 -1.571 10.404 1.00 0.00 C ATOM 88 O LYS A 6 -9.352 -0.589 9.860 1.00 0.00 O ATOM 89 CB LYS A 6 -8.408 -1.684 12.862 1.00 0.00 C ATOM 90 CG LYS A 6 -9.721 -0.911 13.000 1.00 0.00 C ATOM 91 CD LYS A 6 -9.861 -0.390 14.433 1.00 0.00 C ATOM 92 CE LYS A 6 -9.217 0.994 14.538 1.00 0.00 C ATOM 93 NZ LYS A 6 -9.925 1.792 15.579 1.00 0.00 N ATOM 0 H LYS A 6 -7.659 0.591 12.098 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.027 -2.176 11.290 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.586 -2.750 13.007 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.707 -1.369 13.635 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.741 -0.079 12.296 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.563 -1.557 12.753 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.914 -0.335 14.710 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.384 -1.079 15.130 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.162 0.898 14.793 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.267 1.504 13.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.488 2.733 15.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.926 1.894 15.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.855 1.306 16.496 1.00 0.00 H new ATOM 107 N CYS A 7 -9.281 -2.774 10.074 1.00 0.00 N ATOM 108 CA CYS A 7 -10.316 -2.941 9.013 1.00 0.00 C ATOM 109 C CYS A 7 -11.062 -4.258 9.157 1.00 0.00 C ATOM 110 O CYS A 7 -10.549 -5.240 9.654 1.00 0.00 O ATOM 111 CB CYS A 7 -9.633 -2.965 7.651 1.00 0.00 C ATOM 112 SG CYS A 7 -8.160 -4.009 7.775 1.00 0.00 S ATOM 0 H CYS A 7 -8.935 -3.639 10.489 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.017 -2.112 9.107 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.312 -3.354 6.892 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.359 -1.955 7.346 1.00 0.00 H new ATOM 117 N THR A 8 -12.257 -4.286 8.650 1.00 0.00 N ATOM 118 CA THR A 8 -13.055 -5.532 8.657 1.00 0.00 C ATOM 119 C THR A 8 -13.238 -5.958 7.196 1.00 0.00 C ATOM 120 O THR A 8 -13.683 -7.049 6.899 1.00 0.00 O ATOM 121 CB THR A 8 -14.420 -5.276 9.300 1.00 0.00 C ATOM 122 OG1 THR A 8 -15.218 -6.447 9.195 1.00 0.00 O ATOM 123 CG2 THR A 8 -15.114 -4.117 8.583 1.00 0.00 C ATOM 0 H THR A 8 -12.721 -3.483 8.224 1.00 0.00 H new ATOM 0 HA THR A 8 -12.552 -6.311 9.230 1.00 0.00 H new ATOM 0 HB THR A 8 -14.285 -5.021 10.351 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.885 -7.005 8.462 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.086 -3.935 9.041 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.501 -3.219 8.664 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.250 -4.369 7.531 1.00 0.00 H new ATOM 131 N SER A 9 -12.882 -5.086 6.283 1.00 0.00 N ATOM 132 CA SER A 9 -13.008 -5.394 4.831 1.00 0.00 C ATOM 133 C SER A 9 -12.247 -4.324 4.046 1.00 0.00 C ATOM 134 O SER A 9 -12.278 -3.163 4.408 1.00 0.00 O ATOM 135 CB SER A 9 -14.482 -5.373 4.423 1.00 0.00 C ATOM 136 OG SER A 9 -15.035 -4.100 4.730 1.00 0.00 O ATOM 0 H SER A 9 -12.504 -4.161 6.490 1.00 0.00 H new ATOM 0 HA SER A 9 -12.598 -6.382 4.622 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.579 -5.577 3.357 1.00 0.00 H new ATOM 0 HB3 SER A 9 -15.028 -6.156 4.949 1.00 0.00 H new ATOM 0 HG SER A 9 -15.218 -3.614 3.899 1.00 0.00 H new ATOM 142 N PRO A 10 -11.591 -4.731 2.996 1.00 0.00 N ATOM 143 CA PRO A 10 -10.825 -3.801 2.155 1.00 0.00 C ATOM 144 C PRO A 10 -11.759 -2.739 1.571 1.00 0.00 C ATOM 145 O PRO A 10 -11.325 -1.700 1.115 1.00 0.00 O ATOM 146 CB PRO A 10 -10.229 -4.672 1.045 1.00 0.00 C ATOM 147 CG PRO A 10 -10.663 -6.131 1.312 1.00 0.00 C ATOM 148 CD PRO A 10 -11.556 -6.137 2.561 1.00 0.00 C ATOM 0 HA PRO A 10 -10.051 -3.272 2.711 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.581 -4.341 0.068 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.142 -4.591 1.037 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.204 -6.531 0.454 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.791 -6.767 1.464 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.556 -6.507 2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.147 -6.783 3.338 1.00 0.00 H new ATOM 156 N LYS A 11 -13.040 -2.988 1.588 1.00 0.00 N ATOM 157 CA LYS A 11 -13.999 -1.989 1.039 1.00 0.00 C ATOM 158 C LYS A 11 -13.927 -0.713 1.879 1.00 0.00 C ATOM 159 O LYS A 11 -13.880 0.384 1.359 1.00 0.00 O ATOM 160 CB LYS A 11 -15.418 -2.559 1.092 1.00 0.00 C ATOM 161 CG LYS A 11 -16.123 -2.298 -0.241 1.00 0.00 C ATOM 162 CD LYS A 11 -16.733 -3.602 -0.760 1.00 0.00 C ATOM 163 CE LYS A 11 -16.635 -3.640 -2.287 1.00 0.00 C ATOM 164 NZ LYS A 11 -17.986 -3.419 -2.876 1.00 0.00 N ATOM 0 H LYS A 11 -13.463 -3.839 1.958 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.742 -1.762 0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.384 -3.630 1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.976 -2.098 1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.902 -1.546 -0.112 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.414 -1.901 -0.968 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.210 -4.457 -0.330 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.775 -3.677 -0.450 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.944 -2.873 -2.637 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.237 -4.601 -2.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.921 -3.445 -3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.633 -4.166 -2.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.349 -2.492 -2.575 1.00 0.00 H new ATOM 178 N GLN A 12 -13.911 -0.849 3.177 1.00 0.00 N ATOM 179 CA GLN A 12 -13.833 0.350 4.054 1.00 0.00 C ATOM 180 C GLN A 12 -12.433 0.962 3.956 1.00 0.00 C ATOM 181 O GLN A 12 -12.156 1.998 4.524 1.00 0.00 O ATOM 182 CB GLN A 12 -14.105 -0.068 5.500 1.00 0.00 C ATOM 183 CG GLN A 12 -15.397 -0.887 5.561 1.00 0.00 C ATOM 184 CD GLN A 12 -15.836 -1.043 7.019 1.00 0.00 C ATOM 185 OE1 GLN A 12 -15.166 -0.581 7.920 1.00 0.00 O ATOM 186 NE2 GLN A 12 -16.942 -1.682 7.289 1.00 0.00 N ATOM 0 H GLN A 12 -13.949 -1.742 3.668 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.573 1.085 3.738 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.271 -0.656 5.883 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.191 0.814 6.135 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.180 -0.394 4.985 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.240 -1.867 5.111 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.505 -2.070 6.532 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.243 -1.793 8.257 1.00 0.00 H new ATOM 195 N CYS A 13 -11.545 0.322 3.243 1.00 0.00 N ATOM 196 CA CYS A 13 -10.164 0.852 3.108 1.00 0.00 C ATOM 197 C CYS A 13 -10.101 1.862 1.958 1.00 0.00 C ATOM 198 O CYS A 13 -9.264 2.741 1.936 1.00 0.00 O ATOM 199 CB CYS A 13 -9.225 -0.310 2.800 1.00 0.00 C ATOM 200 SG CYS A 13 -9.215 -1.473 4.188 1.00 0.00 S ATOM 0 H CYS A 13 -11.722 -0.551 2.746 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.870 1.346 4.034 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.546 -0.818 1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.217 0.063 2.619 1.00 0.00 H new ATOM 205 N LEU A 14 -10.969 1.726 0.997 1.00 0.00 N ATOM 206 CA LEU A 14 -10.969 2.643 -0.162 1.00 0.00 C ATOM 207 C LEU A 14 -11.477 4.044 0.212 1.00 0.00 C ATOM 208 O LEU A 14 -10.884 5.026 -0.187 1.00 0.00 O ATOM 209 CB LEU A 14 -11.873 2.040 -1.232 1.00 0.00 C ATOM 210 CG LEU A 14 -11.113 0.978 -2.030 1.00 0.00 C ATOM 211 CD1 LEU A 14 -10.189 1.662 -3.040 1.00 0.00 C ATOM 212 CD2 LEU A 14 -10.278 0.112 -1.083 1.00 0.00 C ATOM 0 H LEU A 14 -11.689 1.004 0.970 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.947 2.758 -0.523 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.753 1.595 -0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.228 2.823 -1.902 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.829 0.347 -2.557 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.648 0.906 -3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.782 2.272 -3.721 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.478 2.296 -2.511 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.740 -0.642 -1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.564 0.740 -0.550 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.935 -0.380 -0.365 1.00 0.00 H new ATOM 224 N PRO A 15 -12.567 4.118 0.943 1.00 0.00 N ATOM 225 CA PRO A 15 -13.144 5.417 1.328 1.00 0.00 C ATOM 226 C PRO A 15 -12.093 6.281 2.037 1.00 0.00 C ATOM 227 O PRO A 15 -11.850 7.400 1.633 1.00 0.00 O ATOM 228 CB PRO A 15 -14.320 5.075 2.251 1.00 0.00 C ATOM 229 CG PRO A 15 -14.455 3.530 2.278 1.00 0.00 C ATOM 230 CD PRO A 15 -13.302 2.942 1.447 1.00 0.00 C ATOM 0 HA PRO A 15 -13.476 5.998 0.468 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.145 5.463 3.255 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.239 5.534 1.888 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.414 3.161 3.303 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.417 3.223 1.867 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.660 2.305 2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.677 2.328 0.628 1.00 0.00 H new ATOM 238 N PRO A 16 -11.485 5.736 3.060 1.00 0.00 N ATOM 239 CA PRO A 16 -10.443 6.455 3.813 1.00 0.00 C ATOM 240 C PRO A 16 -9.226 6.659 2.910 1.00 0.00 C ATOM 241 O PRO A 16 -8.639 7.722 2.857 1.00 0.00 O ATOM 242 CB PRO A 16 -10.085 5.525 4.977 1.00 0.00 C ATOM 243 CG PRO A 16 -10.890 4.213 4.795 1.00 0.00 C ATOM 244 CD PRO A 16 -11.781 4.378 3.553 1.00 0.00 C ATOM 0 HA PRO A 16 -10.771 7.434 4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.015 5.319 4.987 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.328 5.994 5.930 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.216 3.365 4.672 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.498 4.012 5.677 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.554 3.624 2.799 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.836 4.269 3.805 1.00 0.00 H new ATOM 252 N CYS A 17 -8.855 5.632 2.203 1.00 0.00 N ATOM 253 CA CYS A 17 -7.680 5.720 1.292 1.00 0.00 C ATOM 254 C CYS A 17 -8.040 6.553 0.059 1.00 0.00 C ATOM 255 O CYS A 17 -7.206 6.828 -0.779 1.00 0.00 O ATOM 256 CB CYS A 17 -7.283 4.312 0.847 1.00 0.00 C ATOM 257 SG CYS A 17 -5.637 4.364 0.101 1.00 0.00 S ATOM 0 H CYS A 17 -9.320 4.724 2.216 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.851 6.193 1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.287 3.634 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.008 3.927 0.130 1.00 0.00 H new ATOM 262 N LYS A 18 -9.274 6.953 -0.066 1.00 0.00 N ATOM 263 CA LYS A 18 -9.677 7.764 -1.250 1.00 0.00 C ATOM 264 C LYS A 18 -9.732 9.242 -0.857 1.00 0.00 C ATOM 265 O LYS A 18 -9.871 10.113 -1.693 1.00 0.00 O ATOM 266 CB LYS A 18 -11.053 7.301 -1.737 1.00 0.00 C ATOM 267 CG LYS A 18 -11.615 8.304 -2.748 1.00 0.00 C ATOM 268 CD LYS A 18 -12.533 7.578 -3.738 1.00 0.00 C ATOM 269 CE LYS A 18 -13.447 6.608 -2.985 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.770 6.541 -3.667 1.00 0.00 N ATOM 0 H LYS A 18 -10.021 6.754 0.599 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.950 7.633 -2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.973 6.316 -2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.734 7.204 -0.891 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.169 9.086 -2.229 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.800 8.792 -3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.132 8.302 -4.290 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.936 7.035 -4.470 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.994 5.617 -2.950 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.574 6.937 -1.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.391 5.882 -3.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.203 7.487 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.641 6.208 -4.644 1.00 0.00 H new ATOM 284 N ALA A 19 -9.623 9.532 0.412 1.00 0.00 N ATOM 285 CA ALA A 19 -9.667 10.953 0.862 1.00 0.00 C ATOM 286 C ALA A 19 -8.243 11.457 1.116 1.00 0.00 C ATOM 287 O ALA A 19 -8.043 12.510 1.690 1.00 0.00 O ATOM 288 CB ALA A 19 -10.479 11.049 2.155 1.00 0.00 C ATOM 0 H ALA A 19 -9.505 8.845 1.157 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.134 11.564 0.089 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.513 12.087 2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.493 10.692 1.975 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.010 10.437 2.925 1.00 0.00 H new ATOM 294 N GLN A 20 -7.251 10.718 0.695 1.00 0.00 N ATOM 295 CA GLN A 20 -5.844 11.160 0.917 1.00 0.00 C ATOM 296 C GLN A 20 -5.136 11.316 -0.432 1.00 0.00 C ATOM 297 O GLN A 20 -4.592 12.358 -0.741 1.00 0.00 O ATOM 298 CB GLN A 20 -5.107 10.117 1.761 1.00 0.00 C ATOM 299 CG GLN A 20 -3.916 10.774 2.462 1.00 0.00 C ATOM 300 CD GLN A 20 -3.770 10.195 3.871 1.00 0.00 C ATOM 301 OE1 GLN A 20 -3.685 10.929 4.837 1.00 0.00 O ATOM 302 NE2 GLN A 20 -3.735 8.900 4.031 1.00 0.00 N ATOM 0 H GLN A 20 -7.354 9.828 0.207 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.844 12.117 1.439 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.784 9.687 2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.764 9.299 1.128 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.004 10.602 1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.061 11.853 2.514 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.806 8.284 3.221 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.636 8.504 4.966 1.00 0.00 H new ATOM 311 N PHE A 21 -5.141 10.290 -1.237 1.00 0.00 N ATOM 312 CA PHE A 21 -4.474 10.378 -2.565 1.00 0.00 C ATOM 313 C PHE A 21 -5.469 10.941 -3.576 1.00 0.00 C ATOM 314 O PHE A 21 -5.160 11.820 -4.356 1.00 0.00 O ATOM 315 CB PHE A 21 -4.051 8.980 -3.024 1.00 0.00 C ATOM 316 CG PHE A 21 -3.420 8.225 -1.880 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.229 7.581 -0.939 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.026 8.161 -1.764 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.650 6.874 0.118 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.445 7.454 -0.706 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.256 6.810 0.236 1.00 0.00 C ATOM 0 H PHE A 21 -5.580 9.392 -1.031 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.597 11.021 -2.490 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.918 8.434 -3.396 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.345 9.059 -3.851 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.304 7.630 -1.029 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.400 8.657 -2.491 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.277 6.377 0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.370 7.405 -0.616 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.807 6.264 1.053 1.00 0.00 H new ATOM 331 N GLY A 22 -6.664 10.425 -3.566 1.00 0.00 N ATOM 332 CA GLY A 22 -7.703 10.899 -4.519 1.00 0.00 C ATOM 333 C GLY A 22 -8.715 9.775 -4.735 1.00 0.00 C ATOM 334 O GLY A 22 -8.819 8.865 -3.937 1.00 0.00 O ATOM 0 H GLY A 22 -6.969 9.687 -2.931 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.201 11.786 -4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.246 11.184 -5.467 1.00 0.00 H new ATOM 338 N GLN A 23 -9.457 9.820 -5.803 1.00 0.00 N ATOM 339 CA GLN A 23 -10.455 8.743 -6.055 1.00 0.00 C ATOM 340 C GLN A 23 -9.789 7.601 -6.824 1.00 0.00 C ATOM 341 O GLN A 23 -10.444 6.691 -7.293 1.00 0.00 O ATOM 342 CB GLN A 23 -11.615 9.306 -6.876 1.00 0.00 C ATOM 343 CG GLN A 23 -12.834 8.394 -6.733 1.00 0.00 C ATOM 344 CD GLN A 23 -13.505 8.221 -8.098 1.00 0.00 C ATOM 345 OE1 GLN A 23 -14.522 8.828 -8.369 1.00 0.00 O ATOM 346 NE2 GLN A 23 -12.974 7.413 -8.973 1.00 0.00 N ATOM 0 H GLN A 23 -9.417 10.553 -6.511 1.00 0.00 H new ATOM 0 HA GLN A 23 -10.833 8.367 -5.104 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -11.859 10.313 -6.537 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.328 9.384 -7.925 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.531 7.424 -6.339 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.540 8.821 -6.021 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -12.120 6.904 -8.745 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -13.412 7.290 -9.886 1.00 0.00 H new ATOM 355 N SER A 24 -8.491 7.641 -6.960 1.00 0.00 N ATOM 356 CA SER A 24 -7.784 6.562 -7.698 1.00 0.00 C ATOM 357 C SER A 24 -6.997 5.692 -6.715 1.00 0.00 C ATOM 358 O SER A 24 -6.606 4.586 -7.029 1.00 0.00 O ATOM 359 CB SER A 24 -6.821 7.193 -8.700 1.00 0.00 C ATOM 360 OG SER A 24 -6.118 8.255 -8.068 1.00 0.00 O ATOM 0 H SER A 24 -7.890 8.378 -6.590 1.00 0.00 H new ATOM 0 HA SER A 24 -8.511 5.942 -8.222 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.119 6.445 -9.069 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.370 7.568 -9.564 1.00 0.00 H new ATOM 0 HG SER A 24 -5.497 8.662 -8.707 1.00 0.00 H new ATOM 366 N ALA A 25 -6.756 6.182 -5.529 1.00 0.00 N ATOM 367 CA ALA A 25 -5.990 5.381 -4.535 1.00 0.00 C ATOM 368 C ALA A 25 -6.654 4.015 -4.352 1.00 0.00 C ATOM 369 O ALA A 25 -7.739 3.909 -3.816 1.00 0.00 O ATOM 370 CB ALA A 25 -5.972 6.118 -3.194 1.00 0.00 C ATOM 0 H ALA A 25 -7.057 7.102 -5.207 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.970 5.243 -4.893 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.412 5.533 -2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.498 7.091 -3.320 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.994 6.255 -2.841 1.00 0.00 H new ATOM 376 N GLY A 26 -6.007 2.964 -4.780 1.00 0.00 N ATOM 377 CA GLY A 26 -6.601 1.608 -4.613 1.00 0.00 C ATOM 378 C GLY A 26 -6.039 0.989 -3.338 1.00 0.00 C ATOM 379 O GLY A 26 -4.846 0.820 -3.195 1.00 0.00 O ATOM 0 H GLY A 26 -5.095 2.987 -5.237 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.687 1.675 -4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.365 0.982 -5.474 1.00 0.00 H new ATOM 383 N ALA A 27 -6.881 0.667 -2.398 1.00 0.00 N ATOM 384 CA ALA A 27 -6.369 0.084 -1.128 1.00 0.00 C ATOM 385 C ALA A 27 -7.072 -1.238 -0.813 1.00 0.00 C ATOM 386 O ALA A 27 -8.035 -1.617 -1.451 1.00 0.00 O ATOM 387 CB ALA A 27 -6.611 1.078 0.011 1.00 0.00 C ATOM 0 H ALA A 27 -7.893 0.781 -2.452 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.302 -0.112 -1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.239 0.658 0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.088 2.010 -0.202 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.679 1.274 0.102 1.00 0.00 H new ATOM 393 N LYS A 28 -6.583 -1.943 0.174 1.00 0.00 N ATOM 394 CA LYS A 28 -7.196 -3.248 0.555 1.00 0.00 C ATOM 395 C LYS A 28 -6.875 -3.541 2.026 1.00 0.00 C ATOM 396 O LYS A 28 -6.247 -2.753 2.698 1.00 0.00 O ATOM 397 CB LYS A 28 -6.605 -4.355 -0.317 1.00 0.00 C ATOM 398 CG LYS A 28 -7.274 -4.335 -1.692 1.00 0.00 C ATOM 399 CD LYS A 28 -7.640 -5.762 -2.102 1.00 0.00 C ATOM 400 CE LYS A 28 -7.064 -6.060 -3.486 1.00 0.00 C ATOM 401 NZ LYS A 28 -7.356 -7.474 -3.851 1.00 0.00 N ATOM 0 H LYS A 28 -5.778 -1.667 0.737 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.276 -3.205 0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.529 -4.214 -0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.754 -5.325 0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.168 -3.713 -1.664 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.602 -3.895 -2.429 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.249 -6.472 -1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.723 -5.881 -2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.497 -5.386 -4.225 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.988 -5.887 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.964 -7.677 -4.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.923 -8.110 -3.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.385 -7.624 -3.864 1.00 0.00 H new ATOM 415 N CYS A 29 -7.296 -4.669 2.525 1.00 0.00 N ATOM 416 CA CYS A 29 -7.020 -5.023 3.939 1.00 0.00 C ATOM 417 C CYS A 29 -6.918 -6.545 4.040 1.00 0.00 C ATOM 418 O CYS A 29 -7.746 -7.268 3.522 1.00 0.00 O ATOM 419 CB CYS A 29 -8.156 -4.473 4.808 1.00 0.00 C ATOM 420 SG CYS A 29 -8.355 -5.416 6.337 1.00 0.00 S ATOM 0 H CYS A 29 -7.826 -5.368 2.004 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.083 -4.589 4.287 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.955 -3.429 5.049 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -9.088 -4.496 4.244 1.00 0.00 H new ATOM 425 N MET A 30 -5.899 -7.036 4.685 1.00 0.00 N ATOM 426 CA MET A 30 -5.742 -8.520 4.791 1.00 0.00 C ATOM 427 C MET A 30 -4.912 -8.870 6.022 1.00 0.00 C ATOM 428 O MET A 30 -4.234 -9.877 6.065 1.00 0.00 O ATOM 429 CB MET A 30 -5.040 -9.047 3.538 1.00 0.00 C ATOM 430 CG MET A 30 -6.088 -9.485 2.513 1.00 0.00 C ATOM 431 SD MET A 30 -5.258 -10.166 1.056 1.00 0.00 S ATOM 432 CE MET A 30 -4.369 -11.495 1.902 1.00 0.00 C ATOM 0 H MET A 30 -5.172 -6.484 5.141 1.00 0.00 H new ATOM 0 HA MET A 30 -6.727 -8.978 4.882 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.401 -8.273 3.113 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.394 -9.887 3.796 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.750 -10.232 2.950 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.710 -8.637 2.227 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.263 -12.347 1.230 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.382 -11.141 2.198 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.926 -11.799 2.788 1.00 0.00 H new ATOM 442 N ASN A 31 -4.970 -8.049 7.023 1.00 0.00 N ATOM 443 CA ASN A 31 -4.200 -8.316 8.263 1.00 0.00 C ATOM 444 C ASN A 31 -4.708 -7.368 9.340 1.00 0.00 C ATOM 445 O ASN A 31 -3.946 -6.767 10.071 1.00 0.00 O ATOM 446 CB ASN A 31 -2.710 -8.070 8.011 1.00 0.00 C ATOM 447 CG ASN A 31 -1.972 -9.409 7.965 1.00 0.00 C ATOM 448 OD1 ASN A 31 -2.581 -10.455 8.074 1.00 0.00 O ATOM 449 ND2 ASN A 31 -0.677 -9.421 7.807 1.00 0.00 N ATOM 0 H ASN A 31 -5.524 -7.193 7.037 1.00 0.00 H new ATOM 0 HA ASN A 31 -4.330 -9.352 8.578 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.573 -7.535 7.071 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.296 -7.441 8.799 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.175 -10.309 7.775 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.166 -8.543 7.716 1.00 0.00 H new ATOM 456 N GLY A 32 -6.001 -7.218 9.425 1.00 0.00 N ATOM 457 CA GLY A 32 -6.577 -6.298 10.431 1.00 0.00 C ATOM 458 C GLY A 32 -6.125 -4.876 10.110 1.00 0.00 C ATOM 459 O GLY A 32 -6.166 -4.001 10.949 1.00 0.00 O ATOM 0 H GLY A 32 -6.682 -7.698 8.836 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.665 -6.360 10.420 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.251 -6.581 11.432 1.00 0.00 H new ATOM 463 N LYS A 33 -5.701 -4.631 8.895 1.00 0.00 N ATOM 464 CA LYS A 33 -5.267 -3.260 8.527 1.00 0.00 C ATOM 465 C LYS A 33 -5.459 -3.047 7.026 1.00 0.00 C ATOM 466 O LYS A 33 -5.484 -3.989 6.243 1.00 0.00 O ATOM 467 CB LYS A 33 -3.801 -3.060 8.900 1.00 0.00 C ATOM 468 CG LYS A 33 -3.680 -2.942 10.422 1.00 0.00 C ATOM 469 CD LYS A 33 -2.209 -2.779 10.806 1.00 0.00 C ATOM 470 CE LYS A 33 -2.002 -1.414 11.467 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.628 -0.924 11.167 1.00 0.00 N ATOM 0 H LYS A 33 -5.639 -5.323 8.148 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.870 -2.534 9.072 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.204 -3.898 8.540 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.411 -2.162 8.421 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.256 -2.088 10.778 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.096 -3.829 10.900 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.910 -3.575 11.489 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.579 -2.865 9.921 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.742 -0.703 11.099 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.145 -1.494 12.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.485 0.004 11.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.070 -1.599 11.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.509 -0.833 10.138 1.00 0.00 H new ATOM 485 N CYS A 34 -5.597 -1.814 6.627 1.00 0.00 N ATOM 486 CA CYS A 34 -5.793 -1.505 5.186 1.00 0.00 C ATOM 487 C CYS A 34 -4.437 -1.311 4.507 1.00 0.00 C ATOM 488 O CYS A 34 -3.396 -1.418 5.125 1.00 0.00 O ATOM 489 CB CYS A 34 -6.601 -0.219 5.047 1.00 0.00 C ATOM 490 SG CYS A 34 -8.278 -0.476 5.673 1.00 0.00 S ATOM 0 H CYS A 34 -5.582 -1.001 7.243 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.324 -2.332 4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.117 0.587 5.599 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.637 0.087 4.002 1.00 0.00 H new ATOM 495 N LYS A 35 -4.449 -1.011 3.239 1.00 0.00 N ATOM 496 CA LYS A 35 -3.178 -0.791 2.501 1.00 0.00 C ATOM 497 C LYS A 35 -3.444 0.189 1.370 1.00 0.00 C ATOM 498 O LYS A 35 -4.356 0.018 0.592 1.00 0.00 O ATOM 499 CB LYS A 35 -2.676 -2.110 1.924 1.00 0.00 C ATOM 500 CG LYS A 35 -1.148 -2.086 1.833 1.00 0.00 C ATOM 501 CD LYS A 35 -0.701 -0.917 0.955 1.00 0.00 C ATOM 502 CE LYS A 35 0.732 -1.159 0.474 1.00 0.00 C ATOM 503 NZ LYS A 35 1.053 -0.214 -0.633 1.00 0.00 N ATOM 0 H LYS A 35 -5.295 -0.908 2.678 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.421 -0.393 3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.999 -2.939 2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.106 -2.273 0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.716 -1.990 2.829 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.784 -3.025 1.417 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.370 -0.813 0.101 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.755 0.015 1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.432 -1.021 1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.843 -2.188 0.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.057 0.052 -0.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.862 -0.672 -1.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.464 0.639 -0.543 1.00 0.00 H new ATOM 517 N CYS A 36 -2.667 1.220 1.278 1.00 0.00 N ATOM 518 CA CYS A 36 -2.893 2.221 0.198 1.00 0.00 C ATOM 519 C CYS A 36 -1.876 2.060 -0.931 1.00 0.00 C ATOM 520 O CYS A 36 -0.679 2.078 -0.722 1.00 0.00 O ATOM 521 CB CYS A 36 -2.810 3.630 0.781 1.00 0.00 C ATOM 522 SG CYS A 36 -4.362 4.004 1.628 1.00 0.00 S ATOM 0 H CYS A 36 -1.884 1.419 1.900 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.886 2.055 -0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.974 3.702 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.628 4.356 -0.012 1.00 0.00 H new ATOM 527 N TYR A 37 -2.363 1.911 -2.132 1.00 0.00 N ATOM 528 CA TYR A 37 -1.474 1.756 -3.305 1.00 0.00 C ATOM 529 C TYR A 37 -1.656 2.968 -4.228 1.00 0.00 C ATOM 530 O TYR A 37 -2.576 3.003 -5.024 1.00 0.00 O ATOM 531 CB TYR A 37 -1.874 0.489 -4.055 1.00 0.00 C ATOM 532 CG TYR A 37 -1.375 -0.726 -3.309 1.00 0.00 C ATOM 533 CD1 TYR A 37 -0.105 -1.243 -3.585 1.00 0.00 C ATOM 534 CD2 TYR A 37 -2.184 -1.336 -2.341 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.358 -2.370 -2.896 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.721 -2.463 -1.651 1.00 0.00 C ATOM 537 CZ TYR A 37 -0.450 -2.980 -1.929 1.00 0.00 C ATOM 538 OH TYR A 37 0.008 -4.091 -1.250 1.00 0.00 O ATOM 0 H TYR A 37 -3.360 1.891 -2.348 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.434 1.688 -2.986 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.958 0.444 -4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.458 0.505 -5.062 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.519 -0.772 -4.330 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.165 -0.937 -2.127 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.338 -2.769 -3.110 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.344 -2.933 -0.905 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.675 -4.390 -0.614 1.00 0.00 H new ATOM 548 N PRO A 38 -0.780 3.932 -4.086 1.00 0.00 N ATOM 549 CA PRO A 38 -0.831 5.162 -4.898 1.00 0.00 C ATOM 550 C PRO A 38 -0.688 4.826 -6.384 1.00 0.00 C ATOM 551 O PRO A 38 -0.110 3.822 -6.752 1.00 0.00 O ATOM 552 CB PRO A 38 0.360 6.002 -4.416 1.00 0.00 C ATOM 553 CG PRO A 38 1.089 5.194 -3.311 1.00 0.00 C ATOM 554 CD PRO A 38 0.326 3.875 -3.114 1.00 0.00 C ATOM 0 HA PRO A 38 -1.777 5.692 -4.787 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.037 6.216 -5.243 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.019 6.961 -4.027 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.122 4.999 -3.599 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.119 5.761 -2.380 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.970 3.014 -3.297 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.048 3.783 -2.094 1.00 0.00 H new ATOM 562 N HIS A 39 -1.207 5.661 -7.243 1.00 0.00 N ATOM 563 CA HIS A 39 -1.100 5.390 -8.705 1.00 0.00 C ATOM 564 C HIS A 39 -0.155 6.411 -9.344 1.00 0.00 C ATOM 565 O HIS A 39 -0.291 7.585 -9.041 1.00 0.00 O ATOM 566 CB HIS A 39 -2.484 5.504 -9.348 1.00 0.00 C ATOM 567 CG HIS A 39 -3.016 4.128 -9.642 1.00 0.00 C ATOM 568 ND1 HIS A 39 -3.484 3.289 -8.642 1.00 0.00 N ATOM 569 CD2 HIS A 39 -3.162 3.431 -10.815 1.00 0.00 C ATOM 570 CE1 HIS A 39 -3.885 2.147 -9.227 1.00 0.00 C ATOM 571 NE2 HIS A 39 -3.712 2.179 -10.551 1.00 0.00 N ATOM 572 OXT HIS A 39 0.689 6.000 -10.123 1.00 0.00 O ATOM 0 H HIS A 39 -1.700 6.519 -6.996 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.709 4.385 -8.861 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.164 6.033 -8.681 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.423 6.086 -10.268 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.891 3.798 -11.794 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.297 1.305 -8.691 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -3.935 1.445 -11.223 1.00 0.00 H new