USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -120:sc= -1.1 (180deg=-3.98!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 120:sc= -0.844 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0707 K(o=-0.071,f=-1.1) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 106:sc= 1.15 USER MOD Single : A 22 THR OG1 : rot -53:sc= 0.262 USER MOD Single : A 23 TYR OH : rot 165:sc= -4.71! USER MOD Single : A 25 ASN : amide:sc= -13.9! C(o=-14!,f=-21!) USER MOD Single : A 28 MET CE :methyl 163:sc= -0.0273 (180deg=-0.33) USER MOD Single : A 33 SER OG : rot 180:sc= -1.72 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0114 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.1 USER MOD Single : A 44 HIS : no HD1:sc= -27.1! C(o=-27!,f=-25!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.961 8.157 -7.253 1.00 0.00 N ATOM 2 CA LYS A 1 -11.294 9.403 -6.791 1.00 0.00 C ATOM 3 C LYS A 1 -10.822 9.272 -5.347 1.00 0.00 C ATOM 4 O LYS A 1 -9.623 9.266 -5.071 1.00 0.00 O ATOM 5 CB LYS A 1 -12.282 10.564 -6.917 1.00 0.00 C ATOM 6 CG LYS A 1 -12.017 11.460 -8.115 1.00 0.00 C ATOM 7 CD LYS A 1 -12.419 10.783 -9.415 1.00 0.00 C ATOM 8 CE LYS A 1 -13.911 10.912 -9.671 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.600 9.594 -9.610 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.447 7.771 -8.071 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.962 7.458 -6.483 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.941 8.370 -7.529 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.416 9.587 -7.410 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.293 10.164 -6.990 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.242 11.165 -6.008 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.570 12.393 -8.003 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.959 11.719 -8.150 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.867 11.227 -10.243 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.145 9.729 -9.377 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.349 11.585 -8.934 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.074 11.362 -10.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.616 9.725 -9.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.200 8.959 -10.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.466 9.176 -8.667 1.00 0.00 H new ATOM 25 N PRO A 2 -11.770 9.167 -4.405 1.00 0.00 N ATOM 26 CA PRO A 2 -11.460 9.038 -2.977 1.00 0.00 C ATOM 27 C PRO A 2 -10.915 7.660 -2.620 1.00 0.00 C ATOM 28 O PRO A 2 -10.551 6.878 -3.499 1.00 0.00 O ATOM 29 CB PRO A 2 -12.815 9.266 -2.305 1.00 0.00 C ATOM 30 CG PRO A 2 -13.815 8.832 -3.320 1.00 0.00 C ATOM 31 CD PRO A 2 -13.222 9.169 -4.661 1.00 0.00 C ATOM 0 HA PRO A 2 -10.685 9.737 -2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -12.905 8.686 -1.387 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.953 10.313 -2.035 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.014 7.763 -3.239 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.766 9.345 -3.174 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -13.497 8.434 -5.418 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.565 10.140 -5.019 1.00 0.00 H new ATOM 39 N ASP A 3 -10.863 7.374 -1.322 1.00 0.00 N ATOM 40 CA ASP A 3 -10.367 6.097 -0.833 1.00 0.00 C ATOM 41 C ASP A 3 -10.733 4.978 -1.792 1.00 0.00 C ATOM 42 O ASP A 3 -11.868 4.889 -2.258 1.00 0.00 O ATOM 43 CB ASP A 3 -10.935 5.799 0.557 1.00 0.00 C ATOM 44 CG ASP A 3 -10.954 7.021 1.454 1.00 0.00 C ATOM 45 OD1 ASP A 3 -11.352 8.104 0.975 1.00 0.00 O ATOM 46 OD2 ASP A 3 -10.573 6.895 2.637 1.00 0.00 O ATOM 0 H ASP A 3 -11.161 8.016 -0.588 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.281 6.158 -0.765 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -11.949 5.412 0.456 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -10.340 5.016 1.028 1.00 0.00 H new ATOM 51 N ALA A 4 -9.763 4.128 -2.087 1.00 0.00 N ATOM 52 CA ALA A 4 -9.982 3.018 -2.994 1.00 0.00 C ATOM 53 C ALA A 4 -9.897 1.691 -2.252 1.00 0.00 C ATOM 54 O ALA A 4 -8.825 1.279 -1.811 1.00 0.00 O ATOM 55 CB ALA A 4 -8.970 3.079 -4.124 1.00 0.00 C ATOM 0 H ALA A 4 -8.817 4.187 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.984 3.093 -3.417 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.135 2.244 -4.806 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.085 4.018 -4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.962 3.018 -3.713 1.00 0.00 H new ATOM 61 N PRO A 5 -11.041 1.006 -2.100 1.00 0.00 N ATOM 62 CA PRO A 5 -11.109 -0.274 -1.404 1.00 0.00 C ATOM 63 C PRO A 5 -9.900 -1.155 -1.683 1.00 0.00 C ATOM 64 O PRO A 5 -9.618 -1.508 -2.827 1.00 0.00 O ATOM 65 CB PRO A 5 -12.381 -0.895 -1.971 1.00 0.00 C ATOM 66 CG PRO A 5 -13.268 0.270 -2.258 1.00 0.00 C ATOM 67 CD PRO A 5 -12.363 1.433 -2.592 1.00 0.00 C ATOM 0 HA PRO A 5 -11.116 -0.160 -0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.174 -1.469 -2.874 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.841 -1.579 -1.258 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.939 0.050 -3.089 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.894 0.502 -1.396 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.346 1.631 -3.664 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.694 2.350 -2.104 1.00 0.00 H new ATOM 75 N CYS A 6 -9.189 -1.497 -0.618 1.00 0.00 N ATOM 76 CA CYS A 6 -8.002 -2.329 -0.718 1.00 0.00 C ATOM 77 C CYS A 6 -8.366 -3.807 -0.725 1.00 0.00 C ATOM 78 O CYS A 6 -8.222 -4.497 0.285 1.00 0.00 O ATOM 79 CB CYS A 6 -7.066 -2.030 0.451 1.00 0.00 C ATOM 80 SG CYS A 6 -7.911 -1.940 2.062 1.00 0.00 S ATOM 0 H CYS A 6 -9.418 -1.207 0.333 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.500 -2.100 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.298 -2.802 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.557 -1.084 0.265 1.00 0.00 H new ATOM 85 N ILE A 7 -8.839 -4.292 -1.867 1.00 0.00 N ATOM 86 CA ILE A 7 -9.217 -5.688 -1.995 1.00 0.00 C ATOM 87 C ILE A 7 -8.595 -6.324 -3.232 1.00 0.00 C ATOM 88 O ILE A 7 -9.290 -6.938 -4.042 1.00 0.00 O ATOM 89 CB ILE A 7 -10.740 -5.857 -2.070 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.413 -5.235 -0.844 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.088 -7.332 -2.187 1.00 0.00 C ATOM 92 CD1 ILE A 7 -11.364 -6.116 0.385 1.00 0.00 C ATOM 0 H ILE A 7 -8.968 -3.738 -2.714 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.843 -6.189 -1.102 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.111 -5.338 -2.954 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.931 -4.284 -0.619 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.454 -5.016 -1.083 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.171 -7.447 -2.240 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.635 -7.742 -3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.708 -7.866 -1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.860 -5.611 1.214 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.872 -7.058 0.178 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.325 -6.314 0.649 1.00 0.00 H new ATOM 104 N CYS A 8 -7.283 -6.187 -3.368 1.00 0.00 N ATOM 105 CA CYS A 8 -6.572 -6.760 -4.500 1.00 0.00 C ATOM 106 C CYS A 8 -6.344 -8.246 -4.268 1.00 0.00 C ATOM 107 O CYS A 8 -6.384 -9.053 -5.197 1.00 0.00 O ATOM 108 CB CYS A 8 -5.228 -6.058 -4.682 1.00 0.00 C ATOM 109 SG CYS A 8 -5.343 -4.416 -5.456 1.00 0.00 S ATOM 0 H CYS A 8 -6.690 -5.684 -2.708 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.172 -6.623 -5.400 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.750 -5.955 -3.708 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.580 -6.689 -5.290 1.00 0.00 H new ATOM 114 N THR A 9 -6.102 -8.588 -3.010 1.00 0.00 N ATOM 115 CA THR A 9 -5.862 -9.961 -2.611 1.00 0.00 C ATOM 116 C THR A 9 -5.851 -10.084 -1.099 1.00 0.00 C ATOM 117 O THR A 9 -5.279 -9.246 -0.402 1.00 0.00 O ATOM 118 CB THR A 9 -4.530 -10.446 -3.164 1.00 0.00 C ATOM 119 OG1 THR A 9 -4.093 -11.604 -2.476 1.00 0.00 O ATOM 120 CG2 THR A 9 -3.428 -9.414 -3.074 1.00 0.00 C ATOM 0 H THR A 9 -6.067 -7.919 -2.241 1.00 0.00 H new ATOM 0 HA THR A 9 -6.667 -10.576 -3.013 1.00 0.00 H new ATOM 0 HB THR A 9 -4.717 -10.658 -4.217 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.002 -12.346 -3.110 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.508 -9.828 -3.486 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.713 -8.527 -3.640 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.268 -9.142 -2.031 1.00 0.00 H new ATOM 128 N MET A 10 -6.467 -11.138 -0.596 1.00 0.00 N ATOM 129 CA MET A 10 -6.506 -11.372 0.832 1.00 0.00 C ATOM 130 C MET A 10 -5.377 -12.304 1.234 1.00 0.00 C ATOM 131 O MET A 10 -5.428 -12.941 2.286 1.00 0.00 O ATOM 132 CB MET A 10 -7.852 -11.970 1.240 1.00 0.00 C ATOM 133 CG MET A 10 -8.941 -10.932 1.452 1.00 0.00 C ATOM 134 SD MET A 10 -10.454 -11.643 2.125 1.00 0.00 S ATOM 135 CE MET A 10 -11.689 -10.569 1.396 1.00 0.00 C ATOM 0 H MET A 10 -6.946 -11.843 -1.156 1.00 0.00 H new ATOM 0 HA MET A 10 -6.382 -10.419 1.346 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.176 -12.672 0.472 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.722 -12.541 2.159 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.575 -10.159 2.128 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.164 -10.445 0.503 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.681 -10.883 1.720 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.512 -9.542 1.715 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.627 -10.628 0.309 1.00 0.00 H new ATOM 145 N GLN A 11 -4.355 -12.389 0.385 1.00 0.00 N ATOM 146 CA GLN A 11 -3.223 -13.259 0.669 1.00 0.00 C ATOM 147 C GLN A 11 -2.200 -12.562 1.567 1.00 0.00 C ATOM 148 O GLN A 11 -2.387 -12.503 2.782 1.00 0.00 O ATOM 149 CB GLN A 11 -2.580 -13.757 -0.631 1.00 0.00 C ATOM 150 CG GLN A 11 -2.777 -15.248 -0.861 1.00 0.00 C ATOM 151 CD GLN A 11 -2.022 -16.090 0.150 1.00 0.00 C ATOM 152 OE1 GLN A 11 -0.992 -15.671 0.677 1.00 0.00 O ATOM 153 NE2 GLN A 11 -2.531 -17.286 0.425 1.00 0.00 N ATOM 0 H GLN A 11 -4.290 -11.873 -0.492 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.593 -14.128 1.213 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.002 -13.207 -1.472 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.513 -13.537 -0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.840 -15.485 -0.807 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.444 -15.506 -1.866 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.388 -17.594 -0.035 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.065 -17.896 1.096 1.00 0.00 H new ATOM 162 N TYR A 12 -1.123 -12.037 0.984 1.00 0.00 N ATOM 163 CA TYR A 12 -0.101 -11.359 1.770 1.00 0.00 C ATOM 164 C TYR A 12 1.053 -10.882 0.895 1.00 0.00 C ATOM 165 O TYR A 12 2.110 -11.512 0.858 1.00 0.00 O ATOM 166 CB TYR A 12 0.432 -12.290 2.863 1.00 0.00 C ATOM 167 CG TYR A 12 1.153 -11.569 3.979 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.569 -10.488 4.628 1.00 0.00 C ATOM 169 CD2 TYR A 12 2.419 -11.972 4.386 1.00 0.00 C ATOM 170 CE1 TYR A 12 1.226 -9.829 5.650 1.00 0.00 C ATOM 171 CE2 TYR A 12 3.083 -11.317 5.406 1.00 0.00 C ATOM 172 CZ TYR A 12 2.483 -10.247 6.035 1.00 0.00 C ATOM 173 OH TYR A 12 3.142 -9.593 7.051 1.00 0.00 O ATOM 0 H TYR A 12 -0.939 -12.069 -0.019 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.564 -10.486 2.229 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.400 -12.854 3.285 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.111 -13.014 2.412 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.415 -10.157 4.329 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.892 -12.811 3.897 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.758 -8.991 6.145 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.067 -11.642 5.709 1.00 0.00 H new ATOM 0 HH TYR A 12 4.015 -10.013 7.199 1.00 0.00 H new ATOM 183 N ASP A 13 0.863 -9.758 0.211 1.00 0.00 N ATOM 184 CA ASP A 13 1.905 -9.197 -0.630 1.00 0.00 C ATOM 185 C ASP A 13 2.408 -7.905 -0.009 1.00 0.00 C ATOM 186 O ASP A 13 2.244 -6.823 -0.573 1.00 0.00 O ATOM 187 CB ASP A 13 1.378 -8.937 -2.043 1.00 0.00 C ATOM 188 CG ASP A 13 2.171 -9.681 -3.099 1.00 0.00 C ATOM 189 OD1 ASP A 13 2.920 -10.612 -2.734 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.042 -9.335 -4.293 1.00 0.00 O ATOM 0 H ASP A 13 -0.004 -9.221 0.225 1.00 0.00 H new ATOM 0 HA ASP A 13 2.727 -9.910 -0.703 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.332 -9.237 -2.099 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.414 -7.868 -2.251 1.00 0.00 H new ATOM 195 N PRO A 14 3.018 -8.005 1.181 1.00 0.00 N ATOM 196 CA PRO A 14 3.535 -6.845 1.901 1.00 0.00 C ATOM 197 C PRO A 14 4.532 -6.051 1.071 1.00 0.00 C ATOM 198 O PRO A 14 5.730 -6.335 1.071 1.00 0.00 O ATOM 199 CB PRO A 14 4.205 -7.440 3.142 1.00 0.00 C ATOM 200 CG PRO A 14 4.372 -8.891 2.843 1.00 0.00 C ATOM 201 CD PRO A 14 3.244 -9.253 1.919 1.00 0.00 C ATOM 0 HA PRO A 14 2.743 -6.137 2.145 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.167 -6.965 3.335 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.591 -7.290 4.030 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.337 -9.085 2.376 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.335 -9.485 3.756 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.513 -10.074 1.254 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.356 -9.565 2.468 1.00 0.00 H new ATOM 209 N VAL A 15 4.021 -5.051 0.369 1.00 0.00 N ATOM 210 CA VAL A 15 4.832 -4.201 -0.466 1.00 0.00 C ATOM 211 C VAL A 15 5.236 -2.953 0.283 1.00 0.00 C ATOM 212 O VAL A 15 4.400 -2.228 0.823 1.00 0.00 O ATOM 213 CB VAL A 15 4.071 -3.809 -1.743 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.615 -5.051 -2.494 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.885 -2.919 -1.407 1.00 0.00 C ATOM 0 H VAL A 15 3.029 -4.812 0.367 1.00 0.00 H new ATOM 0 HA VAL A 15 5.727 -4.758 -0.743 1.00 0.00 H new ATOM 0 HB VAL A 15 4.747 -3.247 -2.388 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.078 -4.755 -3.395 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.484 -5.649 -2.769 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.956 -5.640 -1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.359 -2.652 -2.324 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.206 -3.453 -0.742 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.238 -2.013 -0.914 1.00 0.00 H new ATOM 225 N CYS A 16 6.528 -2.713 0.303 1.00 0.00 N ATOM 226 CA CYS A 16 7.078 -1.562 0.972 1.00 0.00 C ATOM 227 C CYS A 16 6.884 -0.320 0.125 1.00 0.00 C ATOM 228 O CYS A 16 7.397 -0.227 -0.991 1.00 0.00 O ATOM 229 CB CYS A 16 8.548 -1.802 1.261 1.00 0.00 C ATOM 230 SG CYS A 16 8.990 -1.670 3.025 1.00 0.00 S ATOM 0 H CYS A 16 7.223 -3.311 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 16 6.557 -1.406 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.821 -2.795 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.141 -1.084 0.694 1.00 0.00 H new ATOM 235 N GLY A 17 6.124 0.630 0.658 1.00 0.00 N ATOM 236 CA GLY A 17 5.861 1.843 -0.066 1.00 0.00 C ATOM 237 C GLY A 17 6.670 3.001 0.440 1.00 0.00 C ATOM 238 O GLY A 17 6.886 3.153 1.660 1.00 0.00 O ATOM 0 H GLY A 17 5.689 0.575 1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.078 1.686 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.801 2.084 0.009 1.00 0.00 H new ATOM 242 N SER A 18 7.121 3.809 -0.514 1.00 0.00 N ATOM 243 CA SER A 18 7.924 4.974 -0.226 1.00 0.00 C ATOM 244 C SER A 18 7.286 5.794 0.870 1.00 0.00 C ATOM 245 O SER A 18 6.394 6.611 0.629 1.00 0.00 O ATOM 246 CB SER A 18 8.127 5.817 -1.487 1.00 0.00 C ATOM 247 OG SER A 18 9.014 5.178 -2.389 1.00 0.00 O ATOM 0 H SER A 18 6.935 3.667 -1.507 1.00 0.00 H new ATOM 0 HA SER A 18 8.903 4.642 0.119 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.167 5.986 -1.974 1.00 0.00 H new ATOM 0 HB3 SER A 18 8.522 6.796 -1.215 1.00 0.00 H new ATOM 0 HG SER A 18 8.506 4.814 -3.144 1.00 0.00 H new ATOM 253 N ASP A 19 7.755 5.534 2.073 1.00 0.00 N ATOM 254 CA ASP A 19 7.275 6.196 3.273 1.00 0.00 C ATOM 255 C ASP A 19 7.826 5.477 4.493 1.00 0.00 C ATOM 256 O ASP A 19 7.974 6.062 5.566 1.00 0.00 O ATOM 257 CB ASP A 19 5.747 6.204 3.309 1.00 0.00 C ATOM 258 CG ASP A 19 5.173 7.603 3.197 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.923 8.523 2.811 1.00 0.00 O ATOM 260 OD2 ASP A 19 3.973 7.776 3.496 1.00 0.00 O ATOM 0 H ASP A 19 8.490 4.849 2.249 1.00 0.00 H new ATOM 0 HA ASP A 19 7.618 7.231 3.273 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.364 5.591 2.493 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.406 5.748 4.238 1.00 0.00 H new ATOM 265 N GLY A 20 8.125 4.194 4.309 1.00 0.00 N ATOM 266 CA GLY A 20 8.654 3.390 5.381 1.00 0.00 C ATOM 267 C GLY A 20 7.616 2.440 5.917 1.00 0.00 C ATOM 268 O GLY A 20 7.622 2.111 7.103 1.00 0.00 O ATOM 0 H GLY A 20 8.006 3.699 3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.516 2.826 5.024 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.007 4.037 6.184 1.00 0.00 H new ATOM 272 N ILE A 21 6.702 2.004 5.050 1.00 0.00 N ATOM 273 CA ILE A 21 5.650 1.099 5.494 1.00 0.00 C ATOM 274 C ILE A 21 5.485 -0.104 4.576 1.00 0.00 C ATOM 275 O ILE A 21 5.520 0.019 3.351 1.00 0.00 O ATOM 276 CB ILE A 21 4.301 1.830 5.606 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.396 2.967 6.628 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.199 0.853 5.989 1.00 0.00 C ATOM 279 CD1 ILE A 21 4.296 2.501 8.065 1.00 0.00 C ATOM 0 H ILE A 21 6.670 2.256 4.062 1.00 0.00 H new ATOM 0 HA ILE A 21 5.959 0.739 6.475 1.00 0.00 H new ATOM 0 HB ILE A 21 4.055 2.260 4.635 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.342 3.490 6.490 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.602 3.687 6.432 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.251 1.385 6.064 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.120 0.077 5.228 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.436 0.396 6.950 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.371 3.360 8.732 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.339 2.004 8.220 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.106 1.804 8.279 1.00 0.00 H new ATOM 291 N THR A 22 5.282 -1.269 5.188 1.00 0.00 N ATOM 292 CA THR A 22 5.082 -2.508 4.447 1.00 0.00 C ATOM 293 C THR A 22 3.596 -2.832 4.379 1.00 0.00 C ATOM 294 O THR A 22 3.012 -3.345 5.334 1.00 0.00 O ATOM 295 CB THR A 22 5.843 -3.659 5.103 1.00 0.00 C ATOM 296 OG1 THR A 22 7.117 -3.231 5.551 1.00 0.00 O ATOM 297 CG2 THR A 22 6.053 -4.835 4.176 1.00 0.00 C ATOM 0 H THR A 22 5.252 -1.379 6.202 1.00 0.00 H new ATOM 0 HA THR A 22 5.468 -2.377 3.436 1.00 0.00 H new ATOM 0 HB THR A 22 5.221 -3.979 5.939 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.598 -2.805 4.811 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.599 -5.619 4.701 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.086 -5.220 3.852 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.625 -4.514 3.306 1.00 0.00 H new ATOM 305 N TYR A 23 2.988 -2.504 3.250 1.00 0.00 N ATOM 306 CA TYR A 23 1.563 -2.725 3.044 1.00 0.00 C ATOM 307 C TYR A 23 1.275 -4.142 2.591 1.00 0.00 C ATOM 308 O TYR A 23 1.778 -4.587 1.566 1.00 0.00 O ATOM 309 CB TYR A 23 1.063 -1.720 2.026 1.00 0.00 C ATOM 310 CG TYR A 23 1.527 -0.326 2.353 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.860 0.447 3.292 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.657 0.205 1.746 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.301 1.717 3.608 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.108 1.469 2.063 1.00 0.00 C ATOM 315 CZ TYR A 23 2.425 2.223 2.992 1.00 0.00 C ATOM 316 OH TYR A 23 2.872 3.484 3.311 1.00 0.00 O ATOM 0 H TYR A 23 3.464 -2.079 2.454 1.00 0.00 H new ATOM 0 HA TYR A 23 1.040 -2.588 3.990 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.417 -1.999 1.034 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.026 -1.744 1.994 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.016 0.050 3.783 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.192 -0.381 1.013 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.767 2.311 4.335 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.992 1.866 1.586 1.00 0.00 H new ATOM 0 HH TYR A 23 3.788 3.599 2.982 1.00 0.00 H new ATOM 326 N GLY A 24 0.438 -4.834 3.352 1.00 0.00 N ATOM 327 CA GLY A 24 0.081 -6.198 3.023 1.00 0.00 C ATOM 328 C GLY A 24 -0.174 -6.378 1.551 1.00 0.00 C ATOM 329 O GLY A 24 -0.069 -7.480 1.026 1.00 0.00 O ATOM 0 H GLY A 24 -0.003 -4.471 4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.882 -6.867 3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.810 -6.484 3.582 1.00 0.00 H new ATOM 333 N ASN A 25 -0.528 -5.292 0.885 1.00 0.00 N ATOM 334 CA ASN A 25 -0.815 -5.342 -0.538 1.00 0.00 C ATOM 335 C ASN A 25 -0.953 -3.937 -1.121 1.00 0.00 C ATOM 336 O ASN A 25 -1.428 -3.021 -0.450 1.00 0.00 O ATOM 337 CB ASN A 25 -2.097 -6.147 -0.804 1.00 0.00 C ATOM 338 CG ASN A 25 -2.786 -6.604 0.471 1.00 0.00 C ATOM 339 OD1 ASN A 25 -2.681 -5.966 1.510 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.499 -7.716 0.401 1.00 0.00 N ATOM 0 H ASN A 25 -0.623 -4.368 1.305 1.00 0.00 H new ATOM 0 HA ASN A 25 0.023 -5.838 -1.028 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.788 -5.537 -1.386 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.853 -7.019 -1.411 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.982 -8.065 1.229 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.566 -8.224 -0.481 1.00 0.00 H new ATOM 347 N ALA A 26 -0.541 -3.778 -2.373 1.00 0.00 N ATOM 348 CA ALA A 26 -0.627 -2.489 -3.054 1.00 0.00 C ATOM 349 C ALA A 26 -2.005 -1.876 -2.850 1.00 0.00 C ATOM 350 O ALA A 26 -2.174 -0.657 -2.884 1.00 0.00 O ATOM 351 CB ALA A 26 -0.327 -2.652 -4.536 1.00 0.00 C ATOM 0 H ALA A 26 -0.143 -4.527 -2.940 1.00 0.00 H new ATOM 0 HA ALA A 26 0.116 -1.817 -2.626 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.395 -1.683 -5.030 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.679 -3.053 -4.662 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.049 -3.337 -4.980 1.00 0.00 H new ATOM 357 N CYS A 27 -2.980 -2.743 -2.610 1.00 0.00 N ATOM 358 CA CYS A 27 -4.350 -2.319 -2.364 1.00 0.00 C ATOM 359 C CYS A 27 -4.451 -1.793 -0.952 1.00 0.00 C ATOM 360 O CYS A 27 -4.840 -0.649 -0.735 1.00 0.00 O ATOM 361 CB CYS A 27 -5.326 -3.471 -2.569 1.00 0.00 C ATOM 362 SG CYS A 27 -6.342 -3.317 -4.075 1.00 0.00 S ATOM 0 H CYS A 27 -2.844 -3.753 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.613 -1.534 -3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.766 -4.405 -2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.985 -3.535 -1.703 1.00 0.00 H new ATOM 367 N MET A 28 -4.041 -2.614 0.011 1.00 0.00 N ATOM 368 CA MET A 28 -4.035 -2.175 1.396 1.00 0.00 C ATOM 369 C MET A 28 -3.429 -0.795 1.413 1.00 0.00 C ATOM 370 O MET A 28 -3.818 0.083 2.183 1.00 0.00 O ATOM 371 CB MET A 28 -3.208 -3.118 2.252 1.00 0.00 C ATOM 372 CG MET A 28 -4.022 -4.259 2.842 1.00 0.00 C ATOM 373 SD MET A 28 -3.108 -5.201 4.080 1.00 0.00 S ATOM 374 CE MET A 28 -3.077 -4.033 5.437 1.00 0.00 C ATOM 0 H MET A 28 -3.715 -3.569 -0.141 1.00 0.00 H new ATOM 0 HA MET A 28 -5.047 -2.167 1.802 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.399 -3.531 1.649 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.746 -2.553 3.062 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.929 -3.857 3.294 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.335 -4.928 2.041 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.825 -4.555 6.360 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.330 -3.265 5.239 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.057 -3.568 5.539 1.00 0.00 H new ATOM 384 N LEU A 29 -2.493 -0.619 0.494 1.00 0.00 N ATOM 385 CA LEU A 29 -1.829 0.641 0.303 1.00 0.00 C ATOM 386 C LEU A 29 -2.853 1.683 -0.037 1.00 0.00 C ATOM 387 O LEU A 29 -2.965 2.711 0.621 1.00 0.00 O ATOM 388 CB LEU A 29 -0.832 0.508 -0.827 1.00 0.00 C ATOM 389 CG LEU A 29 0.593 0.836 -0.431 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.419 1.147 -1.661 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.610 2.018 0.524 1.00 0.00 C ATOM 0 H LEU A 29 -2.178 -1.355 -0.138 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.304 0.933 1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.866 -0.512 -1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.132 1.166 -1.643 1.00 0.00 H new ATOM 0 HG LEU A 29 1.026 -0.029 0.072 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.441 1.381 -1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.423 0.282 -2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.988 2.002 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.639 2.246 0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.165 2.886 0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.038 1.771 1.418 1.00 0.00 H new ATOM 403 N LEU A 30 -3.625 1.389 -1.062 1.00 0.00 N ATOM 404 CA LEU A 30 -4.680 2.279 -1.471 1.00 0.00 C ATOM 405 C LEU A 30 -5.494 2.660 -0.245 1.00 0.00 C ATOM 406 O LEU A 30 -6.037 3.761 -0.161 1.00 0.00 O ATOM 407 CB LEU A 30 -5.560 1.600 -2.519 1.00 0.00 C ATOM 408 CG LEU A 30 -5.130 1.842 -3.963 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.984 1.024 -4.920 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.214 3.322 -4.303 1.00 0.00 C ATOM 0 H LEU A 30 -3.539 0.542 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.260 3.179 -1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.565 0.526 -2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.585 1.950 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.093 1.523 -4.071 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.662 1.210 -5.945 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.873 -0.036 -4.692 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.030 1.311 -4.810 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.904 3.476 -5.336 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.240 3.667 -4.177 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.558 3.886 -3.639 1.00 0.00 H new ATOM 422 N CYS A 31 -5.539 1.748 0.729 1.00 0.00 N ATOM 423 CA CYS A 31 -6.250 2.011 1.973 1.00 0.00 C ATOM 424 C CYS A 31 -5.373 2.876 2.867 1.00 0.00 C ATOM 425 O CYS A 31 -5.862 3.700 3.639 1.00 0.00 O ATOM 426 CB CYS A 31 -6.601 0.705 2.688 1.00 0.00 C ATOM 427 SG CYS A 31 -8.253 0.047 2.300 1.00 0.00 S ATOM 0 H CYS A 31 -5.095 0.831 0.678 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.181 2.531 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.855 -0.047 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.532 0.866 3.764 1.00 0.00 H new ATOM 432 N ALA A 32 -4.063 2.688 2.726 1.00 0.00 N ATOM 433 CA ALA A 32 -3.081 3.446 3.481 1.00 0.00 C ATOM 434 C ALA A 32 -3.076 4.896 3.026 1.00 0.00 C ATOM 435 O ALA A 32 -3.322 5.807 3.816 1.00 0.00 O ATOM 436 CB ALA A 32 -1.699 2.831 3.317 1.00 0.00 C ATOM 0 H ALA A 32 -3.658 2.006 2.085 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.349 3.414 4.537 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.973 3.410 3.888 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.712 1.804 3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.420 2.838 2.263 1.00 0.00 H new ATOM 442 N SER A 33 -2.810 5.103 1.740 1.00 0.00 N ATOM 443 CA SER A 33 -2.792 6.447 1.181 1.00 0.00 C ATOM 444 C SER A 33 -4.117 7.151 1.455 1.00 0.00 C ATOM 445 O SER A 33 -4.158 8.367 1.643 1.00 0.00 O ATOM 446 CB SER A 33 -2.530 6.396 -0.326 1.00 0.00 C ATOM 447 OG SER A 33 -1.210 6.812 -0.628 1.00 0.00 O ATOM 0 H SER A 33 -2.605 4.361 1.070 1.00 0.00 H new ATOM 0 HA SER A 33 -1.988 7.008 1.658 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.688 5.381 -0.692 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.244 7.036 -0.844 1.00 0.00 H new ATOM 0 HG SER A 33 -1.067 6.769 -1.597 1.00 0.00 H new ATOM 453 N ALA A 34 -5.198 6.375 1.476 1.00 0.00 N ATOM 454 CA ALA A 34 -6.526 6.922 1.728 1.00 0.00 C ATOM 455 C ALA A 34 -6.858 6.910 3.218 1.00 0.00 C ATOM 456 O ALA A 34 -7.916 7.383 3.631 1.00 0.00 O ATOM 457 CB ALA A 34 -7.571 6.140 0.946 1.00 0.00 C ATOM 0 H ALA A 34 -5.179 5.367 1.322 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.533 7.959 1.393 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.559 6.557 1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.353 6.207 -0.120 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.550 5.095 1.255 1.00 0.00 H new ATOM 463 N ARG A 35 -5.949 6.363 4.021 1.00 0.00 N ATOM 464 CA ARG A 35 -6.150 6.289 5.464 1.00 0.00 C ATOM 465 C ARG A 35 -5.458 7.446 6.172 1.00 0.00 C ATOM 466 O ARG A 35 -6.064 8.144 6.985 1.00 0.00 O ATOM 467 CB ARG A 35 -5.621 4.959 6.006 1.00 0.00 C ATOM 468 CG ARG A 35 -6.703 3.918 6.241 1.00 0.00 C ATOM 469 CD ARG A 35 -6.114 2.610 6.745 1.00 0.00 C ATOM 470 NE ARG A 35 -6.581 2.276 8.089 1.00 0.00 N ATOM 471 CZ ARG A 35 -6.037 1.324 8.842 1.00 0.00 C ATOM 472 NH1 ARG A 35 -5.013 0.618 8.384 1.00 0.00 N ATOM 473 NH2 ARG A 35 -6.516 1.077 10.053 1.00 0.00 N ATOM 0 H ARG A 35 -5.067 5.965 3.697 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.220 6.356 5.658 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.889 4.557 5.305 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.097 5.142 6.944 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.424 4.297 6.965 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.247 3.740 5.313 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.380 1.806 6.059 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.026 2.680 6.747 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.367 2.802 8.471 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.641 0.804 7.453 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.597 -0.112 8.963 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.304 1.618 10.410 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.097 0.346 10.628 1.00 0.00 H new ATOM 487 N SER A 36 -4.182 7.637 5.864 1.00 0.00 N ATOM 488 CA SER A 36 -3.402 8.702 6.474 1.00 0.00 C ATOM 489 C SER A 36 -3.553 10.013 5.700 1.00 0.00 C ATOM 490 O SER A 36 -4.536 10.732 5.877 1.00 0.00 O ATOM 491 CB SER A 36 -1.931 8.290 6.555 1.00 0.00 C ATOM 492 OG SER A 36 -1.145 9.311 7.145 1.00 0.00 O ATOM 0 H SER A 36 -3.666 7.067 5.194 1.00 0.00 H new ATOM 0 HA SER A 36 -3.780 8.869 7.483 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.839 7.374 7.138 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.556 8.071 5.555 1.00 0.00 H new ATOM 0 HG SER A 36 -0.210 9.021 7.186 1.00 0.00 H new ATOM 498 N ASP A 37 -2.578 10.324 4.849 1.00 0.00 N ATOM 499 CA ASP A 37 -2.618 11.551 4.063 1.00 0.00 C ATOM 500 C ASP A 37 -1.377 11.697 3.182 1.00 0.00 C ATOM 501 O ASP A 37 -1.421 12.355 2.141 1.00 0.00 O ATOM 502 CB ASP A 37 -2.743 12.762 4.988 1.00 0.00 C ATOM 503 CG ASP A 37 -1.615 12.835 5.998 1.00 0.00 C ATOM 504 OD1 ASP A 37 -0.447 12.647 5.598 1.00 0.00 O ATOM 505 OD2 ASP A 37 -1.901 13.079 7.189 1.00 0.00 O ATOM 0 H ASP A 37 -1.754 9.745 4.688 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.489 11.498 3.410 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.752 13.673 4.390 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.696 12.717 5.514 1.00 0.00 H new ATOM 510 N THR A 38 -0.269 11.092 3.606 1.00 0.00 N ATOM 511 CA THR A 38 0.979 11.169 2.856 1.00 0.00 C ATOM 512 C THR A 38 0.973 10.200 1.678 1.00 0.00 C ATOM 513 O THR A 38 0.999 8.982 1.860 1.00 0.00 O ATOM 514 CB THR A 38 2.164 10.864 3.775 1.00 0.00 C ATOM 515 OG1 THR A 38 1.732 10.722 5.116 1.00 0.00 O ATOM 516 CG2 THR A 38 3.233 11.933 3.748 1.00 0.00 C ATOM 0 H THR A 38 -0.212 10.544 4.464 1.00 0.00 H new ATOM 0 HA THR A 38 1.077 12.182 2.465 1.00 0.00 H new ATOM 0 HB THR A 38 2.593 9.936 3.397 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.503 10.526 5.689 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.044 11.654 4.421 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.622 12.034 2.735 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.806 12.883 4.069 1.00 0.00 H new ATOM 524 N PRO A 39 0.934 10.737 0.450 1.00 0.00 N ATOM 525 CA PRO A 39 0.920 9.927 -0.772 1.00 0.00 C ATOM 526 C PRO A 39 2.127 9.002 -0.872 1.00 0.00 C ATOM 527 O PRO A 39 3.185 9.396 -1.363 1.00 0.00 O ATOM 528 CB PRO A 39 0.954 10.965 -1.898 1.00 0.00 C ATOM 529 CG PRO A 39 0.454 12.224 -1.278 1.00 0.00 C ATOM 530 CD PRO A 39 0.896 12.179 0.157 1.00 0.00 C ATOM 0 HA PRO A 39 0.051 9.270 -0.807 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.964 11.091 -2.288 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.325 10.660 -2.735 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.862 13.098 -1.785 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -0.632 12.291 -1.351 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.873 12.644 0.293 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.199 12.705 0.810 1.00 0.00 H new ATOM 538 N ILE A 40 1.961 7.768 -0.408 1.00 0.00 N ATOM 539 CA ILE A 40 3.029 6.784 -0.449 1.00 0.00 C ATOM 540 C ILE A 40 3.314 6.355 -1.884 1.00 0.00 C ATOM 541 O ILE A 40 2.456 6.484 -2.757 1.00 0.00 O ATOM 542 CB ILE A 40 2.654 5.546 0.377 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.334 4.960 -0.147 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.561 5.908 1.855 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.198 4.980 0.856 1.00 0.00 C ATOM 0 H ILE A 40 1.091 7.427 0.002 1.00 0.00 H new ATOM 0 HA ILE A 40 3.921 7.246 -0.027 1.00 0.00 H new ATOM 0 HB ILE A 40 3.429 4.786 0.274 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.030 5.517 -1.033 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.507 3.931 -0.461 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.294 5.022 2.431 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.524 6.287 2.198 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.798 6.674 1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.695 4.548 0.403 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.478 4.398 1.734 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.007 6.009 1.153 1.00 0.00 H new ATOM 557 N GLU A 41 4.515 5.844 -2.126 1.00 0.00 N ATOM 558 CA GLU A 41 4.889 5.400 -3.468 1.00 0.00 C ATOM 559 C GLU A 41 5.713 4.121 -3.411 1.00 0.00 C ATOM 560 O GLU A 41 6.898 4.162 -3.084 1.00 0.00 O ATOM 561 CB GLU A 41 5.682 6.491 -4.188 1.00 0.00 C ATOM 562 CG GLU A 41 4.810 7.483 -4.939 1.00 0.00 C ATOM 563 CD GLU A 41 5.543 8.770 -5.266 1.00 0.00 C ATOM 564 OE1 GLU A 41 6.632 8.995 -4.696 1.00 0.00 O ATOM 565 OE2 GLU A 41 5.027 9.554 -6.090 1.00 0.00 O ATOM 0 H GLU A 41 5.242 5.726 -1.420 1.00 0.00 H new ATOM 0 HA GLU A 41 3.971 5.198 -4.021 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.286 7.031 -3.459 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.372 6.023 -4.890 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.457 7.025 -5.863 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.929 7.713 -4.340 1.00 0.00 H new ATOM 572 N LEU A 42 5.077 2.989 -3.730 1.00 0.00 N ATOM 573 CA LEU A 42 5.753 1.690 -3.710 1.00 0.00 C ATOM 574 C LEU A 42 7.238 1.837 -3.982 1.00 0.00 C ATOM 575 O LEU A 42 7.665 2.719 -4.727 1.00 0.00 O ATOM 576 CB LEU A 42 5.147 0.734 -4.728 1.00 0.00 C ATOM 577 CG LEU A 42 4.452 -0.489 -4.127 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.469 -1.563 -3.783 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.656 -0.093 -2.894 1.00 0.00 C ATOM 0 H LEU A 42 4.096 2.947 -4.005 1.00 0.00 H new ATOM 0 HA LEU A 42 5.615 1.277 -2.711 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.426 1.282 -5.335 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.935 0.393 -5.399 1.00 0.00 H new ATOM 0 HG LEU A 42 3.762 -0.894 -4.868 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.957 -2.426 -3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.999 -1.865 -4.686 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.182 -1.170 -3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.167 -0.974 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.327 0.335 -2.150 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.902 0.644 -3.169 1.00 0.00 H new ATOM 591 N VAL A 43 8.019 0.970 -3.366 1.00 0.00 N ATOM 592 CA VAL A 43 9.463 1.010 -3.532 1.00 0.00 C ATOM 593 C VAL A 43 10.052 -0.396 -3.656 1.00 0.00 C ATOM 594 O VAL A 43 10.956 -0.629 -4.459 1.00 0.00 O ATOM 595 CB VAL A 43 10.122 1.773 -2.369 1.00 0.00 C ATOM 596 CG1 VAL A 43 9.921 1.039 -1.054 1.00 0.00 C ATOM 597 CG2 VAL A 43 11.597 2.011 -2.648 1.00 0.00 C ATOM 0 H VAL A 43 7.682 0.232 -2.748 1.00 0.00 H new ATOM 0 HA VAL A 43 9.675 1.541 -4.460 1.00 0.00 H new ATOM 0 HB VAL A 43 9.637 2.745 -2.282 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.396 1.599 -0.248 1.00 0.00 H new ATOM 0 HG12 VAL A 43 8.855 0.944 -0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.368 0.047 -1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.043 2.552 -1.813 1.00 0.00 H new ATOM 0 HG22 VAL A 43 12.103 1.054 -2.772 1.00 0.00 H new ATOM 0 HG23 VAL A 43 11.705 2.599 -3.560 1.00 0.00 H new ATOM 607 N HIS A 44 9.516 -1.334 -2.881 1.00 0.00 N ATOM 608 CA HIS A 44 9.968 -2.720 -2.929 1.00 0.00 C ATOM 609 C HIS A 44 8.840 -3.663 -2.537 1.00 0.00 C ATOM 610 O HIS A 44 8.271 -3.542 -1.457 1.00 0.00 O ATOM 611 CB HIS A 44 11.177 -2.960 -2.024 1.00 0.00 C ATOM 612 CG HIS A 44 11.593 -1.767 -1.230 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.367 -0.751 -1.745 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.352 -1.439 0.058 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.584 0.151 -0.807 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.979 -0.241 0.298 1.00 0.00 N ATOM 0 H HIS A 44 8.767 -1.159 -2.211 1.00 0.00 H new ATOM 0 HA HIS A 44 10.271 -2.922 -3.956 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.948 -3.776 -1.339 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.017 -3.285 -2.638 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.774 -2.012 0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.160 1.057 -0.924 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.977 0.263 1.185 1.00 0.00 H new ATOM 625 N LYS A 45 8.522 -4.596 -3.425 1.00 0.00 N ATOM 626 CA LYS A 45 7.454 -5.564 -3.181 1.00 0.00 C ATOM 627 C LYS A 45 7.861 -6.583 -2.118 1.00 0.00 C ATOM 628 O LYS A 45 7.982 -7.775 -2.403 1.00 0.00 O ATOM 629 CB LYS A 45 7.086 -6.287 -4.478 1.00 0.00 C ATOM 630 CG LYS A 45 5.796 -5.792 -5.107 1.00 0.00 C ATOM 631 CD LYS A 45 6.022 -5.297 -6.527 1.00 0.00 C ATOM 632 CE LYS A 45 5.712 -6.378 -7.548 1.00 0.00 C ATOM 633 NZ LYS A 45 4.462 -6.087 -8.304 1.00 0.00 N ATOM 0 H LYS A 45 8.989 -4.705 -4.325 1.00 0.00 H new ATOM 0 HA LYS A 45 6.586 -5.016 -2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.899 -6.166 -5.194 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.995 -7.354 -4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.061 -6.597 -5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.381 -4.986 -4.502 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.393 -4.427 -6.715 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.057 -4.973 -6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.545 -6.468 -8.245 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.615 -7.338 -7.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.286 -6.848 -8.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.662 -6.026 -7.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.564 -5.183 -8.808 1.00 0.00 H new ATOM 647 N GLY A 46 8.065 -6.107 -0.894 1.00 0.00 N ATOM 648 CA GLY A 46 8.450 -6.981 0.193 1.00 0.00 C ATOM 649 C GLY A 46 8.609 -6.218 1.488 1.00 0.00 C ATOM 650 O GLY A 46 8.089 -5.110 1.627 1.00 0.00 O ATOM 0 H GLY A 46 7.969 -5.125 -0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.698 -7.760 0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.387 -7.480 -0.054 1.00 0.00 H new ATOM 654 N ARG A 47 9.328 -6.796 2.439 1.00 0.00 N ATOM 655 CA ARG A 47 9.545 -6.137 3.718 1.00 0.00 C ATOM 656 C ARG A 47 10.800 -5.284 3.675 1.00 0.00 C ATOM 657 O ARG A 47 11.687 -5.419 4.518 1.00 0.00 O ATOM 658 CB ARG A 47 9.642 -7.165 4.845 1.00 0.00 C ATOM 659 CG ARG A 47 8.679 -8.329 4.687 1.00 0.00 C ATOM 660 CD ARG A 47 9.187 -9.573 5.398 1.00 0.00 C ATOM 661 NE ARG A 47 8.122 -10.258 6.127 1.00 0.00 N ATOM 662 CZ ARG A 47 7.769 -9.956 7.372 1.00 0.00 C ATOM 663 NH1 ARG A 47 8.392 -8.983 8.023 1.00 0.00 N ATOM 664 NH2 ARG A 47 6.790 -10.625 7.966 1.00 0.00 N ATOM 0 H ARG A 47 9.768 -7.712 2.351 1.00 0.00 H new ATOM 0 HA ARG A 47 8.691 -5.488 3.914 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.661 -7.550 4.888 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.448 -6.669 5.796 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.704 -8.053 5.087 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.539 -8.546 3.628 1.00 0.00 H new ATOM 0 HD2 ARG A 47 9.624 -10.255 4.669 1.00 0.00 H new ATOM 0 HD3 ARG A 47 9.981 -9.296 6.091 1.00 0.00 H new ATOM 0 HE ARG A 47 7.621 -11.010 5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 47 9.144 -8.465 7.568 1.00 0.00 H new ATOM 0 HH12 ARG A 47 8.119 -8.753 8.979 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.307 -11.372 7.467 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.520 -10.392 8.922 1.00 0.00 H new ATOM 678 N CYS A 48 10.861 -4.392 2.695 1.00 0.00 N ATOM 679 CA CYS A 48 11.999 -3.503 2.551 1.00 0.00 C ATOM 680 C CYS A 48 13.311 -4.257 2.742 1.00 0.00 C ATOM 681 O CYS A 48 13.486 -5.311 2.094 1.00 0.00 O ATOM 682 CB CYS A 48 11.885 -2.377 3.572 1.00 0.00 C ATOM 683 SG CYS A 48 10.891 -0.957 3.014 1.00 0.00 S ATOM 684 OXT CYS A 48 14.152 -3.790 3.537 1.00 0.00 O ATOM 0 H CYS A 48 10.135 -4.267 1.990 1.00 0.00 H new ATOM 0 HA CYS A 48 11.998 -3.088 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.447 -2.775 4.487 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.886 -2.028 3.824 1.00 0.00 H new TER 689 CYS A 48