USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 5 ASN : amide:sc= -0.588 K(o=-0.54,f=-2.5) USER MOD Set 1.2: A 45 LYS NZ :NH3+ -123:sc= 0.0496 (180deg=-0.0701) USER MOD Set 2.1: A 32 SER OG : rot -120:sc= 1.29 USER MOD Set 2.2: A 44 THR OG1 : rot 136:sc= 0.766 USER MOD Single : A 2 THR OG1 : rot -33:sc= 0.385 USER MOD Single : A 9 THR OG1 : rot 147:sc= 1.32 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= 1.21 (180deg=0.613) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 66:sc= 0.426 USER MOD Single : A 19 SER OG : rot 180:sc= -0.137 USER MOD Single : A 23 HIS : no HE2:sc= -1.56 K(o=-1.6,f=-4.5!) USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= 1.26 (180deg=1.2) USER MOD Single : A 26 ASN : amide:sc= 0.567 K(o=0.57,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 9.425 9.475 2.161 1.00 0.00 N ATOM 26 CA THR A 2 8.531 8.479 1.697 1.00 0.00 C ATOM 27 C THR A 2 7.296 9.123 1.087 1.00 0.00 C ATOM 28 O THR A 2 6.625 9.942 1.716 1.00 0.00 O ATOM 29 CB THR A 2 8.204 7.381 2.737 1.00 0.00 C ATOM 30 OG1 THR A 2 7.943 7.932 4.037 1.00 0.00 O ATOM 31 CG2 THR A 2 9.333 6.377 2.822 1.00 0.00 C ATOM 0 HA THR A 2 9.047 7.930 0.909 1.00 0.00 H new ATOM 0 HB THR A 2 7.298 6.879 2.399 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.495 8.731 4.170 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.085 5.612 3.558 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.478 5.909 1.848 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.250 6.885 3.121 1.00 0.00 H new ATOM 39 N CYS A 3 7.054 8.788 -0.134 1.00 0.00 N ATOM 40 CA CYS A 3 5.997 9.352 -0.921 1.00 0.00 C ATOM 41 C CYS A 3 4.898 8.320 -1.068 1.00 0.00 C ATOM 42 O CYS A 3 5.144 7.198 -1.514 1.00 0.00 O ATOM 43 CB CYS A 3 6.542 9.776 -2.302 1.00 0.00 C ATOM 44 SG CYS A 3 7.836 11.091 -2.262 1.00 0.00 S ATOM 0 H CYS A 3 7.603 8.089 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 3 5.593 10.238 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.954 8.897 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.709 10.126 -2.912 1.00 0.00 H new ATOM 49 N GLU A 4 3.717 8.668 -0.665 1.00 0.00 N ATOM 50 CA GLU A 4 2.613 7.755 -0.694 1.00 0.00 C ATOM 51 C GLU A 4 1.799 7.966 -1.952 1.00 0.00 C ATOM 52 O GLU A 4 1.272 9.054 -2.182 1.00 0.00 O ATOM 53 CB GLU A 4 1.763 7.949 0.545 1.00 0.00 C ATOM 54 CG GLU A 4 0.664 6.942 0.688 1.00 0.00 C ATOM 55 CD GLU A 4 -0.132 7.155 1.932 1.00 0.00 C ATOM 56 OE1 GLU A 4 0.345 6.781 3.021 1.00 0.00 O ATOM 57 OE2 GLU A 4 -1.248 7.718 1.859 1.00 0.00 O ATOM 0 H GLU A 4 3.488 9.595 -0.305 1.00 0.00 H new ATOM 0 HA GLU A 4 2.985 6.730 -0.702 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.404 7.901 1.425 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.327 8.948 0.522 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.005 6.999 -0.178 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.091 5.939 0.698 1.00 0.00 H new ATOM 64 N ASN A 5 1.708 6.940 -2.761 1.00 0.00 N ATOM 65 CA ASN A 5 1.001 7.017 -4.028 1.00 0.00 C ATOM 66 C ASN A 5 0.105 5.818 -4.177 1.00 0.00 C ATOM 67 O ASN A 5 0.260 4.833 -3.455 1.00 0.00 O ATOM 68 CB ASN A 5 1.971 7.071 -5.223 1.00 0.00 C ATOM 69 CG ASN A 5 2.843 8.326 -5.305 1.00 0.00 C ATOM 70 OD1 ASN A 5 3.975 8.273 -5.799 1.00 0.00 O ATOM 71 ND2 ASN A 5 2.349 9.447 -4.833 1.00 0.00 N ATOM 0 H ASN A 5 2.119 6.027 -2.566 1.00 0.00 H new ATOM 0 HA ASN A 5 0.414 7.936 -4.025 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.623 6.199 -5.180 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.392 6.991 -6.143 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.902 10.303 -4.869 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.412 9.462 -4.431 1.00 0.00 H new ATOM 78 N LEU A 6 -0.818 5.898 -5.101 1.00 0.00 N ATOM 79 CA LEU A 6 -1.759 4.830 -5.358 1.00 0.00 C ATOM 80 C LEU A 6 -1.124 3.528 -5.790 1.00 0.00 C ATOM 81 O LEU A 6 -0.148 3.498 -6.555 1.00 0.00 O ATOM 82 CB LEU A 6 -2.835 5.257 -6.345 1.00 0.00 C ATOM 83 CG LEU A 6 -3.984 6.049 -5.750 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.926 6.512 -6.817 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.743 5.184 -4.789 1.00 0.00 C ATOM 0 H LEU A 6 -0.941 6.712 -5.703 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.223 4.629 -4.392 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.370 5.856 -7.128 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.240 4.365 -6.824 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.568 6.918 -5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.740 7.077 -6.363 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.392 7.148 -7.523 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.333 5.648 -7.343 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.569 5.753 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.136 4.314 -5.315 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.077 4.856 -3.991 1.00 0.00 H new ATOM 97 N ALA A 7 -1.680 2.464 -5.273 1.00 0.00 N ATOM 98 CA ALA A 7 -1.267 1.134 -5.593 1.00 0.00 C ATOM 99 C ALA A 7 -1.862 0.727 -6.925 1.00 0.00 C ATOM 100 O ALA A 7 -3.083 0.769 -7.115 1.00 0.00 O ATOM 101 CB ALA A 7 -1.727 0.181 -4.508 1.00 0.00 C ATOM 0 H ALA A 7 -2.449 2.505 -4.604 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.180 1.097 -5.660 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.410 -0.832 -4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.288 0.476 -3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.814 0.213 -4.432 1.00 0.00 H new ATOM 107 N ASP A 8 -1.018 0.376 -7.840 1.00 0.00 N ATOM 108 CA ASP A 8 -1.457 -0.061 -9.149 1.00 0.00 C ATOM 109 C ASP A 8 -1.516 -1.570 -9.203 1.00 0.00 C ATOM 110 O ASP A 8 -2.425 -2.151 -9.798 1.00 0.00 O ATOM 111 CB ASP A 8 -0.513 0.460 -10.234 1.00 0.00 C ATOM 112 CG ASP A 8 -0.880 -0.035 -11.618 1.00 0.00 C ATOM 113 OD1 ASP A 8 -0.179 -0.933 -12.148 1.00 0.00 O ATOM 114 OD2 ASP A 8 -1.866 0.464 -12.206 1.00 0.00 O ATOM 0 H ASP A 8 -0.006 0.380 -7.714 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.454 0.342 -9.329 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.526 1.550 -10.228 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.506 0.152 -10.001 1.00 0.00 H new ATOM 119 N THR A 9 -0.560 -2.198 -8.567 1.00 0.00 N ATOM 120 CA THR A 9 -0.446 -3.619 -8.567 1.00 0.00 C ATOM 121 C THR A 9 -1.493 -4.269 -7.629 1.00 0.00 C ATOM 122 O THR A 9 -1.958 -5.384 -7.888 1.00 0.00 O ATOM 123 CB THR A 9 0.970 -3.989 -8.136 1.00 0.00 C ATOM 124 OG1 THR A 9 1.894 -3.102 -8.804 1.00 0.00 O ATOM 125 CG2 THR A 9 1.294 -5.407 -8.534 1.00 0.00 C ATOM 0 H THR A 9 0.166 -1.723 -8.030 1.00 0.00 H new ATOM 0 HA THR A 9 -0.640 -3.997 -9.571 1.00 0.00 H new ATOM 0 HB THR A 9 1.049 -3.899 -7.053 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.665 -2.935 -8.223 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.308 -5.651 -8.218 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.591 -6.089 -8.056 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.218 -5.507 -9.617 1.00 0.00 H new ATOM 133 N TYR A 10 -1.868 -3.570 -6.560 1.00 0.00 N ATOM 134 CA TYR A 10 -2.864 -4.091 -5.629 1.00 0.00 C ATOM 135 C TYR A 10 -4.233 -4.019 -6.275 1.00 0.00 C ATOM 136 O TYR A 10 -4.635 -2.969 -6.782 1.00 0.00 O ATOM 137 CB TYR A 10 -2.859 -3.306 -4.304 1.00 0.00 C ATOM 138 CG TYR A 10 -3.775 -3.890 -3.235 1.00 0.00 C ATOM 139 CD1 TYR A 10 -3.320 -4.879 -2.379 1.00 0.00 C ATOM 140 CD2 TYR A 10 -5.088 -3.456 -3.087 1.00 0.00 C ATOM 141 CE1 TYR A 10 -4.136 -5.423 -1.412 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.911 -3.993 -2.118 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.427 -4.977 -1.283 1.00 0.00 C ATOM 144 OH TYR A 10 -6.245 -5.529 -0.328 1.00 0.00 O ATOM 0 H TYR A 10 -1.501 -2.650 -6.319 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.617 -5.127 -5.398 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.841 -3.273 -3.917 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.158 -2.277 -4.502 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.303 -5.231 -2.472 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.470 -2.686 -3.741 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.761 -6.197 -0.758 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.928 -3.644 -2.015 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.126 -5.102 -0.366 1.00 0.00 H new ATOM 154 N LYS A 11 -4.929 -5.119 -6.285 1.00 0.00 N ATOM 155 CA LYS A 11 -6.222 -5.169 -6.912 1.00 0.00 C ATOM 156 C LYS A 11 -7.316 -5.265 -5.866 1.00 0.00 C ATOM 157 O LYS A 11 -7.125 -5.870 -4.790 1.00 0.00 O ATOM 158 CB LYS A 11 -6.296 -6.340 -7.894 1.00 0.00 C ATOM 159 CG LYS A 11 -5.172 -6.351 -8.927 1.00 0.00 C ATOM 160 CD LYS A 11 -5.142 -5.067 -9.738 1.00 0.00 C ATOM 161 CE LYS A 11 -3.981 -5.046 -10.702 1.00 0.00 C ATOM 162 NZ LYS A 11 -3.945 -3.798 -11.491 1.00 0.00 N ATOM 0 H LYS A 11 -4.623 -5.997 -5.865 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.372 -4.247 -7.474 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.270 -7.274 -7.333 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.254 -6.306 -8.413 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.215 -6.485 -8.422 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.301 -7.201 -9.596 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.076 -4.963 -10.290 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.072 -4.212 -9.065 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.048 -5.153 -10.149 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.053 -5.900 -11.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.477 -3.977 -12.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.916 -3.466 -11.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.417 -3.071 -10.967 1.00 0.00 H new ATOM 176 N GLY A 12 -8.437 -4.657 -6.165 1.00 0.00 N ATOM 177 CA GLY A 12 -9.549 -4.649 -5.262 1.00 0.00 C ATOM 178 C GLY A 12 -9.438 -3.519 -4.253 1.00 0.00 C ATOM 179 O GLY A 12 -8.357 -2.940 -4.091 1.00 0.00 O ATOM 0 H GLY A 12 -8.599 -4.157 -7.039 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.476 -4.545 -5.826 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.600 -5.603 -4.737 1.00 0.00 H new ATOM 183 N PRO A 13 -10.528 -3.149 -3.586 1.00 0.00 N ATOM 184 CA PRO A 13 -10.494 -2.134 -2.539 1.00 0.00 C ATOM 185 C PRO A 13 -9.846 -2.680 -1.273 1.00 0.00 C ATOM 186 O PRO A 13 -9.641 -3.899 -1.132 1.00 0.00 O ATOM 187 CB PRO A 13 -11.980 -1.817 -2.277 1.00 0.00 C ATOM 188 CG PRO A 13 -12.722 -2.475 -3.393 1.00 0.00 C ATOM 189 CD PRO A 13 -11.888 -3.640 -3.813 1.00 0.00 C ATOM 0 HA PRO A 13 -9.914 -1.258 -2.831 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.301 -2.203 -1.309 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.157 -0.742 -2.266 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.710 -2.800 -3.066 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.872 -1.784 -4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.103 -4.529 -3.220 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.056 -3.905 -4.857 1.00 0.00 H new ATOM 197 N CYS A 14 -9.515 -1.806 -0.379 1.00 0.00 N ATOM 198 CA CYS A 14 -8.925 -2.191 0.864 1.00 0.00 C ATOM 199 C CYS A 14 -10.003 -2.489 1.883 1.00 0.00 C ATOM 200 O CYS A 14 -10.637 -1.569 2.430 1.00 0.00 O ATOM 201 CB CYS A 14 -7.985 -1.103 1.384 1.00 0.00 C ATOM 202 SG CYS A 14 -7.321 -1.440 3.045 1.00 0.00 S ATOM 0 H CYS A 14 -9.646 -0.801 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.337 -3.094 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.155 -0.989 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.519 -0.153 1.402 1.00 0.00 H new ATOM 207 N PHE A 15 -10.267 -3.757 2.082 1.00 0.00 N ATOM 208 CA PHE A 15 -11.209 -4.203 3.088 1.00 0.00 C ATOM 209 C PHE A 15 -10.444 -4.433 4.372 1.00 0.00 C ATOM 210 O PHE A 15 -10.948 -4.237 5.474 1.00 0.00 O ATOM 211 CB PHE A 15 -11.880 -5.516 2.656 1.00 0.00 C ATOM 212 CG PHE A 15 -12.582 -5.431 1.336 1.00 0.00 C ATOM 213 CD1 PHE A 15 -12.031 -6.007 0.208 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.783 -4.762 1.220 1.00 0.00 C ATOM 215 CE1 PHE A 15 -12.667 -5.920 -1.007 1.00 0.00 C ATOM 216 CE2 PHE A 15 -14.424 -4.672 0.008 1.00 0.00 C ATOM 217 CZ PHE A 15 -13.866 -5.251 -1.109 1.00 0.00 C ATOM 0 H PHE A 15 -9.835 -4.514 1.551 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.985 -3.450 3.224 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -11.124 -6.300 2.605 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.598 -5.815 3.420 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -11.090 -6.532 0.282 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -14.225 -4.303 2.092 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -12.227 -6.376 -1.881 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.365 -4.147 -0.068 1.00 0.00 H new ATOM 0 HZ PHE A 15 -14.367 -5.181 -2.063 1.00 0.00 H new ATOM 227 N THR A 16 -9.219 -4.833 4.204 1.00 0.00 N ATOM 228 CA THR A 16 -8.324 -5.116 5.269 1.00 0.00 C ATOM 229 C THR A 16 -7.002 -4.416 4.944 1.00 0.00 C ATOM 230 O THR A 16 -6.383 -4.701 3.902 1.00 0.00 O ATOM 231 CB THR A 16 -8.104 -6.642 5.337 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.382 -7.310 5.388 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.297 -7.041 6.553 1.00 0.00 C ATOM 0 H THR A 16 -8.806 -4.974 3.282 1.00 0.00 H new ATOM 0 HA THR A 16 -8.715 -4.770 6.226 1.00 0.00 H new ATOM 0 HB THR A 16 -7.549 -6.936 4.446 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.243 -8.279 5.429 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.165 -8.123 6.563 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.321 -6.557 6.517 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.823 -6.731 7.456 1.00 0.00 H new ATOM 241 N THR A 17 -6.574 -3.503 5.800 1.00 0.00 N ATOM 242 CA THR A 17 -5.364 -2.755 5.550 1.00 0.00 C ATOM 243 C THR A 17 -4.149 -3.671 5.639 1.00 0.00 C ATOM 244 O THR A 17 -3.144 -3.419 4.997 1.00 0.00 O ATOM 245 CB THR A 17 -5.213 -1.477 6.461 1.00 0.00 C ATOM 246 OG1 THR A 17 -4.082 -0.678 6.052 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.055 -1.838 7.927 1.00 0.00 C ATOM 0 H THR A 17 -7.049 -3.266 6.671 1.00 0.00 H new ATOM 0 HA THR A 17 -5.433 -2.368 4.533 1.00 0.00 H new ATOM 0 HB THR A 17 -6.131 -0.903 6.340 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.245 -0.314 5.157 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.954 -0.927 8.517 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.932 -2.392 8.262 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.165 -2.454 8.056 1.00 0.00 H new ATOM 255 N GLY A 18 -4.288 -4.769 6.388 1.00 0.00 N ATOM 256 CA GLY A 18 -3.239 -5.759 6.489 1.00 0.00 C ATOM 257 C GLY A 18 -2.885 -6.338 5.133 1.00 0.00 C ATOM 258 O GLY A 18 -1.719 -6.394 4.775 1.00 0.00 O ATOM 0 H GLY A 18 -5.124 -4.985 6.931 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.353 -5.307 6.935 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.557 -6.561 7.156 1.00 0.00 H new ATOM 262 N SER A 19 -3.905 -6.705 4.359 1.00 0.00 N ATOM 263 CA SER A 19 -3.726 -7.264 3.025 1.00 0.00 C ATOM 264 C SER A 19 -3.040 -6.243 2.102 1.00 0.00 C ATOM 265 O SER A 19 -2.210 -6.595 1.249 1.00 0.00 O ATOM 266 CB SER A 19 -5.100 -7.618 2.467 1.00 0.00 C ATOM 267 OG SER A 19 -5.850 -8.367 3.419 1.00 0.00 O ATOM 0 H SER A 19 -4.881 -6.622 4.643 1.00 0.00 H new ATOM 0 HA SER A 19 -3.096 -8.152 3.080 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.639 -6.707 2.207 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.988 -8.195 1.549 1.00 0.00 H new ATOM 0 HG SER A 19 -6.729 -8.584 3.045 1.00 0.00 H new ATOM 273 N CYS A 20 -3.367 -4.989 2.315 1.00 0.00 N ATOM 274 CA CYS A 20 -2.848 -3.891 1.528 1.00 0.00 C ATOM 275 C CYS A 20 -1.388 -3.609 1.899 1.00 0.00 C ATOM 276 O CYS A 20 -0.506 -3.525 1.029 1.00 0.00 O ATOM 277 CB CYS A 20 -3.719 -2.659 1.772 1.00 0.00 C ATOM 278 SG CYS A 20 -3.271 -1.208 0.804 1.00 0.00 S ATOM 0 H CYS A 20 -4.011 -4.697 3.051 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.875 -4.150 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.756 -2.916 1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.670 -2.401 2.830 1.00 0.00 H new ATOM 283 N ASP A 21 -1.134 -3.521 3.192 1.00 0.00 N ATOM 284 CA ASP A 21 0.191 -3.243 3.723 1.00 0.00 C ATOM 285 C ASP A 21 1.151 -4.362 3.385 1.00 0.00 C ATOM 286 O ASP A 21 2.289 -4.115 2.977 1.00 0.00 O ATOM 287 CB ASP A 21 0.109 -3.009 5.228 1.00 0.00 C ATOM 288 CG ASP A 21 1.446 -2.745 5.866 1.00 0.00 C ATOM 289 OD1 ASP A 21 2.052 -1.685 5.596 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.878 -3.565 6.711 1.00 0.00 O ATOM 0 H ASP A 21 -1.847 -3.641 3.911 1.00 0.00 H new ATOM 0 HA ASP A 21 0.576 -2.335 3.258 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.551 -2.163 5.421 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.344 -3.881 5.700 1.00 0.00 H new ATOM 295 N ASP A 22 0.654 -5.584 3.474 1.00 0.00 N ATOM 296 CA ASP A 22 1.420 -6.782 3.127 1.00 0.00 C ATOM 297 C ASP A 22 1.875 -6.727 1.680 1.00 0.00 C ATOM 298 O ASP A 22 3.033 -7.045 1.365 1.00 0.00 O ATOM 299 CB ASP A 22 0.557 -8.021 3.328 1.00 0.00 C ATOM 300 CG ASP A 22 1.205 -9.286 2.840 1.00 0.00 C ATOM 301 OD1 ASP A 22 2.090 -9.819 3.534 1.00 0.00 O ATOM 302 OD2 ASP A 22 0.814 -9.790 1.774 1.00 0.00 O ATOM 0 H ASP A 22 -0.296 -5.780 3.790 1.00 0.00 H new ATOM 0 HA ASP A 22 2.296 -6.828 3.775 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.326 -8.126 4.388 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.391 -7.883 2.807 1.00 0.00 H new ATOM 307 N HIS A 23 0.980 -6.287 0.821 1.00 0.00 N ATOM 308 CA HIS A 23 1.265 -6.171 -0.585 1.00 0.00 C ATOM 309 C HIS A 23 2.317 -5.097 -0.830 1.00 0.00 C ATOM 310 O HIS A 23 3.351 -5.368 -1.443 1.00 0.00 O ATOM 311 CB HIS A 23 -0.018 -5.874 -1.384 1.00 0.00 C ATOM 312 CG HIS A 23 0.206 -5.671 -2.856 1.00 0.00 C ATOM 313 ND1 HIS A 23 0.211 -6.681 -3.784 1.00 0.00 N ATOM 314 CD2 HIS A 23 0.459 -4.535 -3.540 1.00 0.00 C ATOM 315 CE1 HIS A 23 0.470 -6.147 -4.977 1.00 0.00 C ATOM 316 NE2 HIS A 23 0.628 -4.835 -4.884 1.00 0.00 N ATOM 0 H HIS A 23 0.036 -6.001 1.082 1.00 0.00 H new ATOM 0 HA HIS A 23 1.662 -7.125 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.718 -6.698 -1.245 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.490 -4.981 -0.973 1.00 0.00 H new ATOM 0 HD1 HIS A 23 0.045 -7.669 -3.594 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.520 -3.547 -3.108 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.542 -6.709 -5.897 1.00 0.00 H new ATOM 324 N CYS A 24 2.067 -3.896 -0.341 1.00 0.00 N ATOM 325 CA CYS A 24 2.988 -2.797 -0.561 1.00 0.00 C ATOM 326 C CYS A 24 4.382 -3.115 0.015 1.00 0.00 C ATOM 327 O CYS A 24 5.382 -2.839 -0.629 1.00 0.00 O ATOM 328 CB CYS A 24 2.435 -1.470 -0.013 1.00 0.00 C ATOM 329 SG CYS A 24 0.756 -1.018 -0.632 1.00 0.00 S ATOM 0 H CYS A 24 1.240 -3.658 0.207 1.00 0.00 H new ATOM 0 HA CYS A 24 3.098 -2.673 -1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.403 -1.528 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.129 -0.670 -0.269 1.00 0.00 H new ATOM 334 N LYS A 25 4.439 -3.758 1.189 1.00 0.00 N ATOM 335 CA LYS A 25 5.728 -4.128 1.789 1.00 0.00 C ATOM 336 C LYS A 25 6.427 -5.253 1.040 1.00 0.00 C ATOM 337 O LYS A 25 7.522 -5.074 0.539 1.00 0.00 O ATOM 338 CB LYS A 25 5.610 -4.575 3.246 1.00 0.00 C ATOM 339 CG LYS A 25 5.254 -3.525 4.261 1.00 0.00 C ATOM 340 CD LYS A 25 5.368 -4.131 5.650 1.00 0.00 C ATOM 341 CE LYS A 25 4.984 -3.161 6.741 1.00 0.00 C ATOM 342 NZ LYS A 25 5.859 -1.973 6.799 1.00 0.00 N ATOM 0 H LYS A 25 3.621 -4.029 1.735 1.00 0.00 H new ATOM 0 HA LYS A 25 6.311 -3.209 1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.859 -5.363 3.298 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.560 -5.021 3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.920 -2.667 4.167 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.241 -3.162 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.729 -5.012 5.711 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.392 -4.468 5.812 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.955 -2.838 6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.015 -3.674 7.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.691 -1.461 7.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.854 -2.272 6.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.649 -1.348 5.995 1.00 0.00 H new ATOM 356 N ASN A 26 5.785 -6.401 0.955 1.00 0.00 N ATOM 357 CA ASN A 26 6.457 -7.606 0.460 1.00 0.00 C ATOM 358 C ASN A 26 6.500 -7.674 -1.038 1.00 0.00 C ATOM 359 O ASN A 26 7.534 -7.969 -1.621 1.00 0.00 O ATOM 360 CB ASN A 26 5.819 -8.897 1.014 1.00 0.00 C ATOM 361 CG ASN A 26 5.851 -8.991 2.531 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.826 -9.460 3.119 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.775 -8.600 3.171 1.00 0.00 N ATOM 0 H ASN A 26 4.808 -6.534 1.217 1.00 0.00 H new ATOM 0 HA ASN A 26 7.481 -7.533 0.826 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.784 -8.954 0.677 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.339 -9.758 0.594 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.728 -8.680 4.187 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.985 -8.216 2.653 1.00 0.00 H new ATOM 370 N LYS A 27 5.398 -7.380 -1.665 1.00 0.00 N ATOM 371 CA LYS A 27 5.302 -7.519 -3.098 1.00 0.00 C ATOM 372 C LYS A 27 6.016 -6.396 -3.811 1.00 0.00 C ATOM 373 O LYS A 27 6.878 -6.630 -4.671 1.00 0.00 O ATOM 374 CB LYS A 27 3.837 -7.577 -3.532 1.00 0.00 C ATOM 375 CG LYS A 27 3.066 -8.764 -2.982 1.00 0.00 C ATOM 376 CD LYS A 27 3.623 -10.069 -3.509 1.00 0.00 C ATOM 377 CE LYS A 27 2.841 -11.255 -2.997 1.00 0.00 C ATOM 378 NZ LYS A 27 3.370 -12.520 -3.524 1.00 0.00 N ATOM 0 H LYS A 27 4.550 -7.042 -1.210 1.00 0.00 H new ATOM 0 HA LYS A 27 5.790 -8.454 -3.374 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.341 -6.659 -3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.794 -7.604 -4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.113 -8.759 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.015 -8.677 -3.256 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.601 -10.061 -4.599 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.667 -10.166 -3.212 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.875 -11.271 -1.908 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.794 -11.151 -3.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.809 -13.313 -3.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.314 -12.514 -4.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.362 -12.630 -3.231 1.00 0.00 H new ATOM 392 N GLU A 28 5.716 -5.191 -3.422 1.00 0.00 N ATOM 393 CA GLU A 28 6.246 -4.045 -4.115 1.00 0.00 C ATOM 394 C GLU A 28 7.524 -3.509 -3.465 1.00 0.00 C ATOM 395 O GLU A 28 8.175 -2.623 -4.016 1.00 0.00 O ATOM 396 CB GLU A 28 5.175 -2.969 -4.223 1.00 0.00 C ATOM 397 CG GLU A 28 3.892 -3.446 -4.899 1.00 0.00 C ATOM 398 CD GLU A 28 4.103 -3.943 -6.317 1.00 0.00 C ATOM 399 OE1 GLU A 28 3.983 -3.142 -7.258 1.00 0.00 O ATOM 400 OE2 GLU A 28 4.382 -5.136 -6.517 1.00 0.00 O ATOM 0 H GLU A 28 5.109 -4.973 -2.632 1.00 0.00 H new ATOM 0 HA GLU A 28 6.531 -4.359 -5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.935 -2.606 -3.224 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.577 -2.124 -4.781 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.453 -4.247 -4.304 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.172 -2.628 -4.913 1.00 0.00 H new ATOM 407 N HIS A 29 7.881 -4.065 -2.301 1.00 0.00 N ATOM 408 CA HIS A 29 9.103 -3.687 -1.541 1.00 0.00 C ATOM 409 C HIS A 29 9.062 -2.243 -1.057 1.00 0.00 C ATOM 410 O HIS A 29 10.102 -1.603 -0.837 1.00 0.00 O ATOM 411 CB HIS A 29 10.395 -3.962 -2.335 1.00 0.00 C ATOM 412 CG HIS A 29 10.660 -5.414 -2.582 1.00 0.00 C ATOM 413 ND1 HIS A 29 11.467 -6.194 -1.780 1.00 0.00 N ATOM 414 CD2 HIS A 29 10.221 -6.224 -3.574 1.00 0.00 C ATOM 415 CE1 HIS A 29 11.497 -7.423 -2.295 1.00 0.00 C ATOM 416 NE2 HIS A 29 10.755 -7.496 -3.392 1.00 0.00 N ATOM 0 H HIS A 29 7.333 -4.796 -1.847 1.00 0.00 H new ATOM 0 HA HIS A 29 9.115 -4.328 -0.660 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.337 -3.446 -3.293 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.240 -3.536 -1.794 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.562 -5.930 -4.378 1.00 0.00 H new ATOM 0 HE1 HIS A 29 12.052 -8.249 -1.875 1.00 0.00 H new ATOM 0 HE2 HIS A 29 10.606 -8.316 -3.981 1.00 0.00 H new ATOM 424 N LEU A 30 7.879 -1.757 -0.829 1.00 0.00 N ATOM 425 CA LEU A 30 7.679 -0.396 -0.415 1.00 0.00 C ATOM 426 C LEU A 30 7.586 -0.348 1.116 1.00 0.00 C ATOM 427 O LEU A 30 7.750 -1.378 1.780 1.00 0.00 O ATOM 428 CB LEU A 30 6.411 0.160 -1.082 1.00 0.00 C ATOM 429 CG LEU A 30 6.328 -0.045 -2.613 1.00 0.00 C ATOM 430 CD1 LEU A 30 5.048 0.521 -3.186 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.546 0.519 -3.337 1.00 0.00 C ATOM 0 H LEU A 30 7.018 -2.295 -0.925 1.00 0.00 H new ATOM 0 HA LEU A 30 8.518 0.227 -0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.542 -0.309 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.347 1.227 -0.870 1.00 0.00 H new ATOM 0 HG LEU A 30 6.321 -1.122 -2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.028 0.357 -4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.193 0.024 -2.727 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.999 1.590 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.442 0.351 -4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.622 1.589 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.446 0.020 -2.977 1.00 0.00 H new ATOM 443 N ARG A 31 7.305 0.814 1.671 1.00 0.00 N ATOM 444 CA ARG A 31 7.304 0.983 3.114 1.00 0.00 C ATOM 445 C ARG A 31 6.033 0.446 3.759 1.00 0.00 C ATOM 446 O ARG A 31 6.094 -0.444 4.593 1.00 0.00 O ATOM 447 CB ARG A 31 7.531 2.454 3.500 1.00 0.00 C ATOM 448 CG ARG A 31 7.435 2.719 4.992 1.00 0.00 C ATOM 449 CD ARG A 31 7.672 4.173 5.321 1.00 0.00 C ATOM 450 NE ARG A 31 7.497 4.431 6.739 1.00 0.00 N ATOM 451 CZ ARG A 31 7.742 5.582 7.357 1.00 0.00 C ATOM 452 NH1 ARG A 31 8.126 6.661 6.671 1.00 0.00 N ATOM 453 NH2 ARG A 31 7.578 5.660 8.665 1.00 0.00 N ATOM 0 H ARG A 31 7.074 1.657 1.146 1.00 0.00 H new ATOM 0 HA ARG A 31 8.135 0.392 3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.515 2.764 3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.798 3.073 2.983 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.450 2.421 5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.165 2.104 5.518 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.681 4.456 5.020 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.983 4.794 4.749 1.00 0.00 H new ATOM 0 HE ARG A 31 7.155 3.660 7.312 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.235 6.609 5.658 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.310 7.537 7.160 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.267 4.843 9.190 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.763 6.538 9.151 1.00 0.00 H new ATOM 467 N SER A 32 4.897 0.966 3.373 1.00 0.00 N ATOM 468 CA SER A 32 3.658 0.565 3.995 1.00 0.00 C ATOM 469 C SER A 32 2.506 0.668 3.028 1.00 0.00 C ATOM 470 O SER A 32 2.606 1.372 2.020 1.00 0.00 O ATOM 471 CB SER A 32 3.402 1.432 5.249 1.00 0.00 C ATOM 472 OG SER A 32 3.486 2.839 4.966 1.00 0.00 O ATOM 0 H SER A 32 4.802 1.664 2.635 1.00 0.00 H new ATOM 0 HA SER A 32 3.740 -0.479 4.296 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.415 1.203 5.651 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.128 1.175 6.020 1.00 0.00 H new ATOM 0 HG SER A 32 4.192 3.241 5.514 1.00 0.00 H new ATOM 478 N GLY A 33 1.453 -0.041 3.304 1.00 0.00 N ATOM 479 CA GLY A 33 0.259 0.063 2.509 1.00 0.00 C ATOM 480 C GLY A 33 -0.822 0.647 3.342 1.00 0.00 C ATOM 481 O GLY A 33 -1.361 -0.017 4.237 1.00 0.00 O ATOM 0 H GLY A 33 1.393 -0.703 4.078 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.441 0.688 1.635 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.037 -0.920 2.142 1.00 0.00 H new ATOM 485 N ARG A 34 -1.118 1.881 3.104 1.00 0.00 N ATOM 486 CA ARG A 34 -2.046 2.577 3.922 1.00 0.00 C ATOM 487 C ARG A 34 -3.330 2.810 3.162 1.00 0.00 C ATOM 488 O ARG A 34 -3.325 3.224 1.997 1.00 0.00 O ATOM 489 CB ARG A 34 -1.421 3.878 4.443 1.00 0.00 C ATOM 490 CG ARG A 34 -0.111 3.644 5.211 1.00 0.00 C ATOM 491 CD ARG A 34 0.478 4.934 5.745 1.00 0.00 C ATOM 492 NE ARG A 34 1.780 4.732 6.422 1.00 0.00 N ATOM 493 CZ ARG A 34 2.221 5.461 7.466 1.00 0.00 C ATOM 494 NH1 ARG A 34 1.445 6.398 8.006 1.00 0.00 N ATOM 495 NH2 ARG A 34 3.433 5.237 7.976 1.00 0.00 N ATOM 0 H ARG A 34 -0.724 2.431 2.340 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.295 1.973 4.795 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.230 4.546 3.603 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.134 4.382 5.095 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.295 2.960 6.040 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.612 3.161 4.554 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.606 5.638 4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.224 5.387 6.445 1.00 0.00 H new ATOM 0 HE ARG A 34 2.385 3.989 6.073 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.512 6.567 7.630 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.783 6.947 8.796 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.029 4.512 7.576 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.764 5.790 8.766 1.00 0.00 H new ATOM 509 N CYS A 35 -4.410 2.514 3.795 1.00 0.00 N ATOM 510 CA CYS A 35 -5.695 2.629 3.185 1.00 0.00 C ATOM 511 C CYS A 35 -6.302 3.947 3.564 1.00 0.00 C ATOM 512 O CYS A 35 -6.264 4.355 4.728 1.00 0.00 O ATOM 513 CB CYS A 35 -6.564 1.454 3.606 1.00 0.00 C ATOM 514 SG CYS A 35 -5.781 -0.152 3.242 1.00 0.00 S ATOM 0 H CYS A 35 -4.431 2.182 4.759 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.609 2.600 2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.770 1.522 4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.524 1.512 3.092 1.00 0.00 H new ATOM 519 N ARG A 36 -6.804 4.643 2.591 1.00 0.00 N ATOM 520 CA ARG A 36 -7.337 5.958 2.811 1.00 0.00 C ATOM 521 C ARG A 36 -8.854 5.952 2.736 1.00 0.00 C ATOM 522 O ARG A 36 -9.460 4.895 2.529 1.00 0.00 O ATOM 523 CB ARG A 36 -6.707 6.949 1.834 1.00 0.00 C ATOM 524 CG ARG A 36 -5.189 7.066 1.975 1.00 0.00 C ATOM 525 CD ARG A 36 -4.799 7.580 3.344 1.00 0.00 C ATOM 526 NE ARG A 36 -3.358 7.542 3.570 1.00 0.00 N ATOM 527 CZ ARG A 36 -2.782 7.647 4.766 1.00 0.00 C ATOM 528 NH1 ARG A 36 -3.499 7.968 5.841 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.488 7.489 4.881 1.00 0.00 N ATOM 0 H ARG A 36 -6.857 4.320 1.625 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.079 6.282 3.819 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.947 6.644 0.815 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.155 7.931 1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.730 6.092 1.806 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.802 7.738 1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.154 8.604 3.458 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.298 6.983 4.107 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.752 7.427 2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.501 8.137 5.754 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.046 8.045 6.752 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.924 7.286 4.056 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.044 7.569 5.796 1.00 0.00 H new ATOM 543 N ASP A 37 -9.440 7.120 2.914 1.00 0.00 N ATOM 544 CA ASP A 37 -10.902 7.334 2.973 1.00 0.00 C ATOM 545 C ASP A 37 -11.652 6.754 1.784 1.00 0.00 C ATOM 546 O ASP A 37 -12.731 6.192 1.937 1.00 0.00 O ATOM 547 CB ASP A 37 -11.200 8.828 3.098 1.00 0.00 C ATOM 548 CG ASP A 37 -12.676 9.147 3.081 1.00 0.00 C ATOM 549 OD1 ASP A 37 -13.366 8.879 4.086 1.00 0.00 O ATOM 550 OD2 ASP A 37 -13.158 9.714 2.086 1.00 0.00 O ATOM 0 H ASP A 37 -8.909 7.983 3.027 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.259 6.798 3.852 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.765 9.202 4.025 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.711 9.358 2.281 1.00 0.00 H new ATOM 555 N ASP A 38 -11.062 6.849 0.610 1.00 0.00 N ATOM 556 CA ASP A 38 -11.702 6.353 -0.618 1.00 0.00 C ATOM 557 C ASP A 38 -11.556 4.819 -0.753 1.00 0.00 C ATOM 558 O ASP A 38 -11.891 4.238 -1.768 1.00 0.00 O ATOM 559 CB ASP A 38 -11.128 7.089 -1.847 1.00 0.00 C ATOM 560 CG ASP A 38 -11.856 6.784 -3.153 1.00 0.00 C ATOM 561 OD1 ASP A 38 -13.101 6.919 -3.206 1.00 0.00 O ATOM 562 OD2 ASP A 38 -11.184 6.489 -4.175 1.00 0.00 O ATOM 0 H ASP A 38 -10.141 7.263 0.467 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.770 6.563 -0.560 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -11.167 8.163 -1.664 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.077 6.822 -1.959 1.00 0.00 H new ATOM 567 N PHE A 39 -11.031 4.181 0.301 1.00 0.00 N ATOM 568 CA PHE A 39 -10.869 2.708 0.407 1.00 0.00 C ATOM 569 C PHE A 39 -9.880 2.124 -0.583 1.00 0.00 C ATOM 570 O PHE A 39 -9.702 0.907 -0.662 1.00 0.00 O ATOM 571 CB PHE A 39 -12.212 1.959 0.360 1.00 0.00 C ATOM 572 CG PHE A 39 -13.066 2.204 1.565 1.00 0.00 C ATOM 573 CD1 PHE A 39 -12.843 1.498 2.730 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.083 3.135 1.539 1.00 0.00 C ATOM 575 CE1 PHE A 39 -13.616 1.714 3.848 1.00 0.00 C ATOM 576 CE2 PHE A 39 -14.861 3.358 2.652 1.00 0.00 C ATOM 577 CZ PHE A 39 -14.629 2.647 3.810 1.00 0.00 C ATOM 0 H PHE A 39 -10.697 4.677 1.127 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.437 2.552 1.395 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.759 2.262 -0.533 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.021 0.890 0.269 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.050 0.765 2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.271 3.695 0.635 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.429 1.154 4.752 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -15.654 4.091 2.618 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.239 2.821 4.684 1.00 0.00 H new ATOM 587 N ARG A 40 -9.216 2.972 -1.298 1.00 0.00 N ATOM 588 CA ARG A 40 -8.230 2.537 -2.227 1.00 0.00 C ATOM 589 C ARG A 40 -6.873 2.498 -1.506 1.00 0.00 C ATOM 590 O ARG A 40 -6.701 3.144 -0.447 1.00 0.00 O ATOM 591 CB ARG A 40 -8.218 3.466 -3.454 1.00 0.00 C ATOM 592 CG ARG A 40 -7.323 3.009 -4.591 1.00 0.00 C ATOM 593 CD ARG A 40 -7.766 1.687 -5.187 1.00 0.00 C ATOM 594 NE ARG A 40 -6.778 1.200 -6.137 1.00 0.00 N ATOM 595 CZ ARG A 40 -6.696 -0.048 -6.606 1.00 0.00 C ATOM 596 NH1 ARG A 40 -7.646 -0.927 -6.347 1.00 0.00 N ATOM 597 NH2 ARG A 40 -5.666 -0.396 -7.356 1.00 0.00 N ATOM 0 H ARG A 40 -9.343 3.983 -1.254 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.454 1.536 -2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.237 3.562 -3.829 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.900 4.459 -3.137 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.315 3.770 -5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.300 2.915 -4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.909 0.953 -4.394 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.728 1.810 -5.685 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.087 1.870 -6.475 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.452 -0.656 -5.784 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.574 -1.878 -6.710 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.940 0.286 -7.574 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.597 -1.347 -7.718 1.00 0.00 H new ATOM 611 N CYS A 41 -5.941 1.756 -2.046 1.00 0.00 N ATOM 612 CA CYS A 41 -4.652 1.577 -1.430 1.00 0.00 C ATOM 613 C CYS A 41 -3.641 2.582 -1.871 1.00 0.00 C ATOM 614 O CYS A 41 -3.442 2.809 -3.070 1.00 0.00 O ATOM 615 CB CYS A 41 -4.121 0.179 -1.655 1.00 0.00 C ATOM 616 SG CYS A 41 -4.792 -1.037 -0.522 1.00 0.00 S ATOM 0 H CYS A 41 -6.055 1.257 -2.928 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.815 1.732 -0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.347 -0.126 -2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.035 0.192 -1.559 1.00 0.00 H new ATOM 621 N TRP A 42 -3.022 3.177 -0.906 1.00 0.00 N ATOM 622 CA TRP A 42 -1.960 4.095 -1.103 1.00 0.00 C ATOM 623 C TRP A 42 -0.698 3.504 -0.491 1.00 0.00 C ATOM 624 O TRP A 42 -0.585 3.373 0.733 1.00 0.00 O ATOM 625 CB TRP A 42 -2.297 5.427 -0.447 1.00 0.00 C ATOM 626 CG TRP A 42 -2.870 6.483 -1.355 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.166 7.456 -1.997 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.252 6.702 -1.703 1.00 0.00 C ATOM 629 NE1 TRP A 42 -3.015 8.275 -2.699 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.294 7.831 -2.544 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.451 6.061 -1.393 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.487 8.328 -3.066 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.632 6.556 -1.913 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.641 7.679 -2.739 1.00 0.00 C ATOM 0 H TRP A 42 -3.254 3.029 0.076 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.805 4.271 -2.167 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.008 5.243 0.358 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.391 5.823 0.012 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.092 7.567 -1.959 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.733 9.087 -3.249 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.457 5.189 -0.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.497 9.197 -3.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.564 6.064 -1.675 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.581 8.042 -3.128 1.00 0.00 H new ATOM 645 N CYS A 43 0.219 3.110 -1.320 1.00 0.00 N ATOM 646 CA CYS A 43 1.440 2.531 -0.847 1.00 0.00 C ATOM 647 C CYS A 43 2.442 3.641 -0.585 1.00 0.00 C ATOM 648 O CYS A 43 2.735 4.465 -1.469 1.00 0.00 O ATOM 649 CB CYS A 43 2.042 1.544 -1.855 1.00 0.00 C ATOM 650 SG CYS A 43 1.015 0.095 -2.329 1.00 0.00 S ATOM 0 H CYS A 43 0.145 3.179 -2.335 1.00 0.00 H new ATOM 0 HA CYS A 43 1.216 1.980 0.066 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.287 2.096 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.981 1.173 -1.444 1.00 0.00 H new ATOM 655 N THR A 44 2.931 3.684 0.606 1.00 0.00 N ATOM 656 CA THR A 44 3.923 4.620 0.997 1.00 0.00 C ATOM 657 C THR A 44 5.270 4.074 0.503 1.00 0.00 C ATOM 658 O THR A 44 5.732 3.040 0.987 1.00 0.00 O ATOM 659 CB THR A 44 3.926 4.703 2.528 1.00 0.00 C ATOM 660 OG1 THR A 44 2.559 4.603 3.007 1.00 0.00 O ATOM 661 CG2 THR A 44 4.523 6.019 2.997 1.00 0.00 C ATOM 0 H THR A 44 2.643 3.052 1.353 1.00 0.00 H new ATOM 0 HA THR A 44 3.737 5.611 0.583 1.00 0.00 H new ATOM 0 HB THR A 44 4.531 3.887 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.525 3.993 3.773 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.514 6.055 4.086 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.549 6.101 2.639 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.934 6.847 2.602 1.00 0.00 H new ATOM 669 N LYS A 45 5.855 4.704 -0.485 1.00 0.00 N ATOM 670 CA LYS A 45 7.088 4.206 -1.061 1.00 0.00 C ATOM 671 C LYS A 45 8.241 5.152 -0.846 1.00 0.00 C ATOM 672 O LYS A 45 8.041 6.295 -0.471 1.00 0.00 O ATOM 673 CB LYS A 45 6.901 3.837 -2.534 1.00 0.00 C ATOM 674 CG LYS A 45 6.336 4.918 -3.431 1.00 0.00 C ATOM 675 CD LYS A 45 6.046 4.352 -4.815 1.00 0.00 C ATOM 676 CE LYS A 45 5.485 5.401 -5.757 1.00 0.00 C ATOM 677 NZ LYS A 45 6.456 6.474 -6.055 1.00 0.00 N ATOM 0 H LYS A 45 5.501 5.561 -0.909 1.00 0.00 H new ATOM 0 HA LYS A 45 7.349 3.290 -0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.867 3.530 -2.935 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.243 2.969 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.422 5.321 -2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.043 5.744 -3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.963 3.940 -5.237 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.337 3.528 -4.728 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.181 4.923 -6.688 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.589 5.839 -5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.047 7.394 -5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.327 6.316 -5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.679 6.468 -7.071 1.00 0.00 H new ATOM 691 N ASN A 46 9.437 4.681 -1.078 1.00 0.00 N ATOM 692 CA ASN A 46 10.621 5.474 -0.813 1.00 0.00 C ATOM 693 C ASN A 46 10.923 6.416 -1.953 1.00 0.00 C ATOM 694 O ASN A 46 10.867 6.037 -3.136 1.00 0.00 O ATOM 695 CB ASN A 46 11.857 4.599 -0.516 1.00 0.00 C ATOM 696 CG ASN A 46 11.721 3.730 0.732 1.00 0.00 C ATOM 697 OD1 ASN A 46 12.039 4.160 1.846 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.284 2.502 0.558 1.00 0.00 N ATOM 0 H ASN A 46 9.624 3.750 -1.451 1.00 0.00 H new ATOM 0 HA ASN A 46 10.401 6.060 0.079 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.048 3.955 -1.375 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.727 5.245 -0.402 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.199 1.873 1.356 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.030 2.179 -0.375 1.00 0.00 H new ATOM 705 N CYS A 47 11.186 7.626 -1.606 1.00 0.00 N ATOM 706 CA CYS A 47 11.604 8.634 -2.519 1.00 0.00 C ATOM 707 C CYS A 47 12.827 9.298 -1.931 1.00 0.00 C ATOM 708 O CYS A 47 12.705 10.261 -1.154 1.00 0.00 O ATOM 709 CB CYS A 47 10.464 9.630 -2.858 1.00 0.00 C ATOM 710 SG CYS A 47 9.487 10.226 -1.439 1.00 0.00 S ATOM 711 OXT CYS A 47 13.934 8.774 -2.162 1.00 0.00 O ATOM 0 H CYS A 47 11.114 7.955 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 47 11.863 8.192 -3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.898 10.492 -3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.787 9.152 -3.566 1.00 0.00 H new