USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 357 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 44 SER OG : rot 160:sc= -1.54! USER MOD Set 1.2: A 47 THR OG1 : rot 85:sc= 1.24 USER MOD Single : A 5 SER OG : rot -20:sc= 0.702 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00766 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0785 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -40:sc= 0.0124 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -43:sc= 0.496 USER MOD Single : A 31 TYR OH : rot -124:sc= -3.33! USER MOD Single : A 33 ASN : amide:sc= -1.85 K(o=-1.8,f=-7.7!) USER MOD Single : A 34 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0561) USER MOD Single : A 36 ASN : amide:sc= -0.0117 X(o=-0.012,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.49) USER MOD Single : A 49 THR OG1 : rot 170:sc= -4.96! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -3.37! C(o=-3.4!,f=-5.4!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 2.490 8.266 -10.448 1.00 0.00 N ATOM 30 CA SER A 5 2.918 7.283 -11.490 1.00 0.00 C ATOM 31 C SER A 5 2.347 5.903 -11.155 1.00 0.00 C ATOM 32 O SER A 5 3.000 4.894 -11.327 1.00 0.00 O ATOM 33 CB SER A 5 4.445 7.191 -11.526 1.00 0.00 C ATOM 34 OG SER A 5 4.961 7.447 -10.226 1.00 0.00 O ATOM 0 HA SER A 5 2.550 7.614 -12.461 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.753 6.202 -11.864 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.848 7.911 -12.238 1.00 0.00 H new ATOM 0 HG SER A 5 4.290 7.926 -9.696 1.00 0.00 H new ATOM 40 N VAL A 6 1.134 5.848 -10.676 1.00 0.00 N ATOM 41 CA VAL A 6 0.532 4.527 -10.331 1.00 0.00 C ATOM 42 C VAL A 6 -0.951 4.527 -10.703 1.00 0.00 C ATOM 43 O VAL A 6 -1.688 5.429 -10.360 1.00 0.00 O ATOM 44 CB VAL A 6 0.680 4.276 -8.828 1.00 0.00 C ATOM 45 CG1 VAL A 6 0.010 5.411 -8.051 1.00 0.00 C ATOM 46 CG2 VAL A 6 0.010 2.948 -8.467 1.00 0.00 C ATOM 0 H VAL A 6 0.535 6.657 -10.509 1.00 0.00 H new ATOM 0 HA VAL A 6 1.045 3.740 -10.884 1.00 0.00 H new ATOM 0 HB VAL A 6 1.738 4.234 -8.569 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.116 5.231 -6.981 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.484 6.358 -8.309 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.048 5.453 -8.309 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.114 2.767 -7.397 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.048 2.992 -8.726 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.486 2.138 -9.020 1.00 0.00 H new ATOM 56 N ASP A 7 -1.397 3.519 -11.405 1.00 0.00 N ATOM 57 CA ASP A 7 -2.833 3.463 -11.797 1.00 0.00 C ATOM 58 C ASP A 7 -3.581 2.498 -10.875 1.00 0.00 C ATOM 59 O ASP A 7 -3.952 1.410 -11.270 1.00 0.00 O ATOM 60 CB ASP A 7 -2.949 2.976 -13.242 1.00 0.00 C ATOM 61 CG ASP A 7 -3.201 4.169 -14.167 1.00 0.00 C ATOM 62 OD1 ASP A 7 -3.955 5.046 -13.776 1.00 0.00 O ATOM 63 OD2 ASP A 7 -2.635 4.186 -15.247 1.00 0.00 O ATOM 0 H ASP A 7 -0.829 2.734 -11.723 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.269 4.458 -11.711 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.035 2.461 -13.537 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.763 2.257 -13.330 1.00 0.00 H new ATOM 68 N CYS A 8 -3.809 2.887 -9.649 1.00 0.00 N ATOM 69 CA CYS A 8 -4.538 1.991 -8.708 1.00 0.00 C ATOM 70 C CYS A 8 -5.771 2.718 -8.167 1.00 0.00 C ATOM 71 O CYS A 8 -6.235 2.450 -7.074 1.00 0.00 O ATOM 72 CB CYS A 8 -3.619 1.606 -7.548 1.00 0.00 C ATOM 73 SG CYS A 8 -3.845 -0.149 -7.161 1.00 0.00 S ATOM 0 H CYS A 8 -3.522 3.785 -9.260 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.849 1.088 -9.234 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.580 1.801 -7.812 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.845 2.215 -6.673 1.00 0.00 H new ATOM 78 N SER A 9 -6.318 3.631 -8.930 1.00 0.00 N ATOM 79 CA SER A 9 -7.527 4.373 -8.464 1.00 0.00 C ATOM 80 C SER A 9 -8.781 3.524 -8.686 1.00 0.00 C ATOM 81 O SER A 9 -9.891 4.019 -8.672 1.00 0.00 O ATOM 82 CB SER A 9 -7.651 5.683 -9.242 1.00 0.00 C ATOM 83 OG SER A 9 -6.357 6.119 -9.637 1.00 0.00 O ATOM 0 H SER A 9 -5.979 3.894 -9.855 1.00 0.00 H new ATOM 0 HA SER A 9 -7.427 4.587 -7.400 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.283 5.540 -10.119 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.130 6.442 -8.624 1.00 0.00 H new ATOM 0 HG SER A 9 -6.433 6.958 -10.138 1.00 0.00 H new ATOM 89 N GLU A 10 -8.611 2.250 -8.881 1.00 0.00 N ATOM 90 CA GLU A 10 -9.777 1.356 -9.093 1.00 0.00 C ATOM 91 C GLU A 10 -9.460 -0.014 -8.494 1.00 0.00 C ATOM 92 O GLU A 10 -9.965 -1.027 -8.934 1.00 0.00 O ATOM 93 CB GLU A 10 -10.047 1.210 -10.592 1.00 0.00 C ATOM 94 CG GLU A 10 -11.552 1.304 -10.850 1.00 0.00 C ATOM 95 CD GLU A 10 -12.026 0.044 -11.576 1.00 0.00 C ATOM 96 OE1 GLU A 10 -11.691 -0.107 -12.739 1.00 0.00 O ATOM 97 OE2 GLU A 10 -12.716 -0.748 -10.956 1.00 0.00 O ATOM 0 H GLU A 10 -7.703 1.785 -8.903 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.660 1.777 -8.612 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.523 1.990 -11.145 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.665 0.254 -10.950 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.087 1.416 -9.907 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.774 2.187 -11.449 1.00 0.00 H new ATOM 104 N TYR A 11 -8.617 -0.052 -7.492 1.00 0.00 N ATOM 105 CA TYR A 11 -8.267 -1.363 -6.875 1.00 0.00 C ATOM 106 C TYR A 11 -8.638 -1.393 -5.383 1.00 0.00 C ATOM 107 O TYR A 11 -7.846 -1.829 -4.570 1.00 0.00 O ATOM 108 CB TYR A 11 -6.762 -1.596 -7.014 1.00 0.00 C ATOM 109 CG TYR A 11 -6.516 -2.827 -7.856 1.00 0.00 C ATOM 110 CD1 TYR A 11 -7.042 -2.908 -9.151 1.00 0.00 C ATOM 111 CD2 TYR A 11 -5.757 -3.885 -7.341 1.00 0.00 C ATOM 112 CE1 TYR A 11 -6.810 -4.047 -9.932 1.00 0.00 C ATOM 113 CE2 TYR A 11 -5.526 -5.025 -8.121 1.00 0.00 C ATOM 114 CZ TYR A 11 -6.051 -5.105 -9.416 1.00 0.00 C ATOM 115 OH TYR A 11 -5.821 -6.228 -10.184 1.00 0.00 O ATOM 0 H TYR A 11 -8.161 0.762 -7.079 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.828 -2.144 -7.389 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.290 -0.728 -7.474 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.310 -1.720 -6.030 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.627 -2.092 -9.548 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.350 -3.822 -6.343 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.216 -4.110 -10.931 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.943 -5.842 -7.723 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.276 -6.865 -9.677 1.00 0.00 H new ATOM 125 N PRO A 12 -9.833 -0.958 -5.057 1.00 0.00 N ATOM 126 CA PRO A 12 -10.312 -0.967 -3.663 1.00 0.00 C ATOM 127 C PRO A 12 -10.685 -2.394 -3.256 1.00 0.00 C ATOM 128 O PRO A 12 -11.812 -2.820 -3.415 1.00 0.00 O ATOM 129 CB PRO A 12 -11.555 -0.077 -3.698 1.00 0.00 C ATOM 130 CG PRO A 12 -12.041 -0.079 -5.165 1.00 0.00 C ATOM 131 CD PRO A 12 -10.811 -0.420 -6.025 1.00 0.00 C ATOM 0 HA PRO A 12 -9.568 -0.616 -2.948 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.327 -0.460 -3.031 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.320 0.934 -3.367 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.834 -0.813 -5.311 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.451 0.893 -5.440 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.054 -1.152 -6.795 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.424 0.462 -6.534 1.00 0.00 H new ATOM 139 N LYS A 13 -9.751 -3.142 -2.742 1.00 0.00 N ATOM 140 CA LYS A 13 -10.064 -4.539 -2.341 1.00 0.00 C ATOM 141 C LYS A 13 -9.000 -5.045 -1.367 1.00 0.00 C ATOM 142 O LYS A 13 -7.973 -5.559 -1.765 1.00 0.00 O ATOM 143 CB LYS A 13 -10.089 -5.431 -3.584 1.00 0.00 C ATOM 144 CG LYS A 13 -8.860 -5.143 -4.451 1.00 0.00 C ATOM 145 CD LYS A 13 -8.866 -6.068 -5.670 1.00 0.00 C ATOM 146 CE LYS A 13 -7.725 -7.079 -5.551 1.00 0.00 C ATOM 147 NZ LYS A 13 -8.170 -8.232 -4.719 1.00 0.00 N ATOM 0 H LYS A 13 -8.788 -2.847 -2.583 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.039 -4.567 -1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.101 -6.481 -3.290 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.999 -5.250 -4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.864 -4.101 -4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.949 -5.294 -3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.821 -6.589 -5.740 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.754 -5.484 -6.583 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.426 -7.424 -6.541 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.852 -6.607 -5.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.395 -8.921 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.435 -7.895 -3.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.991 -8.687 -5.167 1.00 0.00 H new ATOM 161 N CYS A 14 -9.238 -4.904 -0.093 1.00 0.00 N ATOM 162 CA CYS A 14 -8.244 -5.376 0.910 1.00 0.00 C ATOM 163 C CYS A 14 -8.534 -6.838 1.265 1.00 0.00 C ATOM 164 O CYS A 14 -8.254 -7.289 2.357 1.00 0.00 O ATOM 165 CB CYS A 14 -8.340 -4.518 2.174 1.00 0.00 C ATOM 166 SG CYS A 14 -8.697 -2.803 1.720 1.00 0.00 S ATOM 0 H CYS A 14 -10.080 -4.481 0.298 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.241 -5.292 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.123 -4.902 2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.405 -4.570 2.732 1.00 0.00 H new ATOM 171 N ALA A 15 -9.093 -7.582 0.348 1.00 0.00 N ATOM 172 CA ALA A 15 -9.399 -9.012 0.634 1.00 0.00 C ATOM 173 C ALA A 15 -8.330 -9.898 -0.007 1.00 0.00 C ATOM 174 O ALA A 15 -8.632 -10.861 -0.683 1.00 0.00 O ATOM 175 CB ALA A 15 -10.770 -9.366 0.053 1.00 0.00 C ATOM 0 H ALA A 15 -9.350 -7.261 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.408 -9.174 1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.995 -10.412 0.262 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.532 -8.733 0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.761 -9.205 -1.025 1.00 0.00 H new ATOM 181 N CYS A 16 -7.081 -9.578 0.193 1.00 0.00 N ATOM 182 CA CYS A 16 -5.995 -10.399 -0.411 1.00 0.00 C ATOM 183 C CYS A 16 -5.563 -11.489 0.570 1.00 0.00 C ATOM 184 O CYS A 16 -6.016 -11.541 1.696 1.00 0.00 O ATOM 185 CB CYS A 16 -4.800 -9.504 -0.737 1.00 0.00 C ATOM 186 SG CYS A 16 -5.169 -8.531 -2.217 1.00 0.00 S ATOM 0 H CYS A 16 -6.766 -8.783 0.749 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.363 -10.864 -1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.586 -8.843 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.910 -10.111 -0.900 1.00 0.00 H new ATOM 191 N THR A 17 -4.694 -12.363 0.145 1.00 0.00 N ATOM 192 CA THR A 17 -4.233 -13.456 1.046 1.00 0.00 C ATOM 193 C THR A 17 -2.913 -13.058 1.711 1.00 0.00 C ATOM 194 O THR A 17 -2.899 -12.450 2.763 1.00 0.00 O ATOM 195 CB THR A 17 -4.029 -14.737 0.234 1.00 0.00 C ATOM 196 OG1 THR A 17 -3.836 -14.404 -1.133 1.00 0.00 O ATOM 197 CG2 THR A 17 -5.261 -15.632 0.377 1.00 0.00 C ATOM 0 H THR A 17 -4.283 -12.368 -0.788 1.00 0.00 H new ATOM 0 HA THR A 17 -4.986 -13.628 1.815 1.00 0.00 H new ATOM 0 HB THR A 17 -3.152 -15.268 0.604 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.704 -15.224 -1.654 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.117 -16.545 -0.201 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.406 -15.886 1.427 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.140 -15.103 0.007 1.00 0.00 H new ATOM 205 N MET A 18 -1.802 -13.403 1.115 1.00 0.00 N ATOM 206 CA MET A 18 -0.494 -13.046 1.735 1.00 0.00 C ATOM 207 C MET A 18 0.578 -12.863 0.658 1.00 0.00 C ATOM 208 O MET A 18 1.647 -13.434 0.737 1.00 0.00 O ATOM 209 CB MET A 18 -0.063 -14.167 2.684 1.00 0.00 C ATOM 210 CG MET A 18 -0.559 -13.861 4.096 1.00 0.00 C ATOM 211 SD MET A 18 0.420 -12.510 4.798 1.00 0.00 S ATOM 212 CE MET A 18 -0.833 -11.901 5.955 1.00 0.00 C ATOM 0 H MET A 18 -1.744 -13.912 0.233 1.00 0.00 H new ATOM 0 HA MET A 18 -0.609 -12.111 2.283 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.467 -15.121 2.344 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.023 -14.262 2.682 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.613 -13.586 4.071 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.476 -14.749 4.723 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.435 -11.049 6.507 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.720 -11.593 5.402 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.099 -12.694 6.654 1.00 0.00 H new ATOM 222 N GLU A 19 0.319 -12.063 -0.339 1.00 0.00 N ATOM 223 CA GLU A 19 1.350 -11.848 -1.393 1.00 0.00 C ATOM 224 C GLU A 19 2.586 -11.222 -0.743 1.00 0.00 C ATOM 225 O GLU A 19 2.479 -10.289 0.028 1.00 0.00 O ATOM 226 CB GLU A 19 0.799 -10.904 -2.464 1.00 0.00 C ATOM 227 CG GLU A 19 1.859 -10.682 -3.546 1.00 0.00 C ATOM 228 CD GLU A 19 1.844 -11.860 -4.523 1.00 0.00 C ATOM 229 OE1 GLU A 19 0.949 -12.682 -4.416 1.00 0.00 O ATOM 230 OE2 GLU A 19 2.728 -11.918 -5.360 1.00 0.00 O ATOM 0 H GLU A 19 -0.554 -11.553 -0.469 1.00 0.00 H new ATOM 0 HA GLU A 19 1.613 -12.798 -1.859 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.104 -11.326 -2.906 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.518 -9.952 -2.014 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.662 -9.752 -4.078 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.845 -10.586 -3.091 1.00 0.00 H new ATOM 237 N TYR A 20 3.758 -11.727 -1.024 1.00 0.00 N ATOM 238 CA TYR A 20 4.973 -11.144 -0.388 1.00 0.00 C ATOM 239 C TYR A 20 5.560 -10.036 -1.262 1.00 0.00 C ATOM 240 O TYR A 20 6.141 -10.280 -2.300 1.00 0.00 O ATOM 241 CB TYR A 20 6.030 -12.222 -0.172 1.00 0.00 C ATOM 242 CG TYR A 20 6.789 -11.908 1.094 1.00 0.00 C ATOM 243 CD1 TYR A 20 6.310 -12.358 2.329 1.00 0.00 C ATOM 244 CD2 TYR A 20 7.965 -11.152 1.032 1.00 0.00 C ATOM 245 CE1 TYR A 20 7.010 -12.054 3.503 1.00 0.00 C ATOM 246 CE2 TYR A 20 8.663 -10.845 2.205 1.00 0.00 C ATOM 247 CZ TYR A 20 8.186 -11.297 3.441 1.00 0.00 C ATOM 248 OH TYR A 20 8.874 -10.995 4.598 1.00 0.00 O ATOM 0 H TYR A 20 3.925 -12.508 -1.658 1.00 0.00 H new ATOM 0 HA TYR A 20 4.679 -10.725 0.574 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.560 -13.203 -0.098 1.00 0.00 H new ATOM 0 HB3 TYR A 20 6.711 -12.259 -1.022 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.401 -12.939 2.377 1.00 0.00 H new ATOM 0 HD2 TYR A 20 8.334 -10.805 0.078 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.643 -12.404 4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 20 9.569 -10.260 2.157 1.00 0.00 H new ATOM 0 HH TYR A 20 9.668 -10.464 4.378 1.00 0.00 H new ATOM 258 N ARG A 21 5.425 -8.823 -0.818 1.00 0.00 N ATOM 259 CA ARG A 21 5.969 -7.655 -1.565 1.00 0.00 C ATOM 260 C ARG A 21 6.012 -6.459 -0.609 1.00 0.00 C ATOM 261 O ARG A 21 5.087 -5.674 -0.559 1.00 0.00 O ATOM 262 CB ARG A 21 5.063 -7.323 -2.754 1.00 0.00 C ATOM 263 CG ARG A 21 5.923 -6.987 -3.973 1.00 0.00 C ATOM 264 CD ARG A 21 5.651 -8.002 -5.082 1.00 0.00 C ATOM 265 NE ARG A 21 5.700 -9.376 -4.513 1.00 0.00 N ATOM 266 CZ ARG A 21 6.694 -10.169 -4.808 1.00 0.00 C ATOM 267 NH1 ARG A 21 7.804 -10.107 -4.123 1.00 0.00 N ATOM 268 NH2 ARG A 21 6.578 -11.024 -5.786 1.00 0.00 N ATOM 0 H ARG A 21 4.949 -8.584 0.052 1.00 0.00 H new ATOM 0 HA ARG A 21 6.966 -7.884 -1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.413 -8.169 -2.977 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.417 -6.480 -2.508 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.698 -5.980 -4.324 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.979 -7.002 -3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.675 -7.816 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.391 -7.898 -5.876 1.00 0.00 H new ATOM 0 HE ARG A 21 4.957 -9.698 -3.893 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.894 -9.439 -3.357 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.581 -10.727 -4.353 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.711 -11.073 -6.320 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.355 -11.644 -6.017 1.00 0.00 H new ATOM 282 N PRO A 22 7.081 -6.369 0.136 1.00 0.00 N ATOM 283 CA PRO A 22 7.266 -5.290 1.123 1.00 0.00 C ATOM 284 C PRO A 22 7.588 -3.968 0.422 1.00 0.00 C ATOM 285 O PRO A 22 8.663 -3.783 -0.114 1.00 0.00 O ATOM 286 CB PRO A 22 8.445 -5.775 1.971 1.00 0.00 C ATOM 287 CG PRO A 22 9.211 -6.803 1.105 1.00 0.00 C ATOM 288 CD PRO A 22 8.209 -7.320 0.056 1.00 0.00 C ATOM 0 HA PRO A 22 6.375 -5.097 1.721 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.092 -4.943 2.249 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.096 -6.231 2.897 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.073 -6.340 0.624 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.589 -7.622 1.717 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.648 -7.335 -0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.889 -8.338 0.278 1.00 0.00 H new ATOM 296 N LEU A 23 6.664 -3.042 0.425 1.00 0.00 N ATOM 297 CA LEU A 23 6.927 -1.733 -0.241 1.00 0.00 C ATOM 298 C LEU A 23 6.946 -0.625 0.815 1.00 0.00 C ATOM 299 O LEU A 23 6.178 -0.639 1.752 1.00 0.00 O ATOM 300 CB LEU A 23 5.824 -1.452 -1.266 1.00 0.00 C ATOM 301 CG LEU A 23 6.123 -2.189 -2.574 1.00 0.00 C ATOM 302 CD1 LEU A 23 5.160 -1.704 -3.660 1.00 0.00 C ATOM 303 CD2 LEU A 23 7.563 -1.911 -3.008 1.00 0.00 C ATOM 0 H LEU A 23 5.745 -3.135 0.857 1.00 0.00 H new ATOM 0 HA LEU A 23 7.890 -1.766 -0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.860 -1.772 -0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.753 -0.380 -1.451 1.00 0.00 H new ATOM 0 HG LEU A 23 5.995 -3.261 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.370 -2.227 -4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.134 -1.907 -3.354 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.289 -0.632 -3.808 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.770 -2.438 -3.939 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.697 -0.840 -3.159 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.249 -2.257 -2.235 1.00 0.00 H new ATOM 315 N CYS A 24 7.830 0.326 0.683 1.00 0.00 N ATOM 316 CA CYS A 24 7.906 1.417 1.697 1.00 0.00 C ATOM 317 C CYS A 24 7.067 2.619 1.256 1.00 0.00 C ATOM 318 O CYS A 24 7.506 3.440 0.476 1.00 0.00 O ATOM 319 CB CYS A 24 9.365 1.853 1.854 1.00 0.00 C ATOM 320 SG CYS A 24 9.574 2.703 3.440 1.00 0.00 S ATOM 0 H CYS A 24 8.502 0.395 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 24 7.518 1.046 2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.022 0.985 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.648 2.514 1.035 1.00 0.00 H new ATOM 325 N GLY A 25 5.866 2.739 1.758 1.00 0.00 N ATOM 326 CA GLY A 25 5.014 3.903 1.370 1.00 0.00 C ATOM 327 C GLY A 25 5.643 5.198 1.884 1.00 0.00 C ATOM 328 O GLY A 25 6.362 5.205 2.867 1.00 0.00 O ATOM 0 H GLY A 25 5.440 2.086 2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.910 3.944 0.286 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.012 3.786 1.783 1.00 0.00 H new ATOM 332 N SER A 26 5.376 6.296 1.220 1.00 0.00 N ATOM 333 CA SER A 26 5.960 7.603 1.654 1.00 0.00 C ATOM 334 C SER A 26 5.610 7.894 3.116 1.00 0.00 C ATOM 335 O SER A 26 6.179 8.773 3.730 1.00 0.00 O ATOM 336 CB SER A 26 5.418 8.727 0.774 1.00 0.00 C ATOM 337 OG SER A 26 6.297 9.843 0.842 1.00 0.00 O ATOM 0 H SER A 26 4.778 6.343 0.395 1.00 0.00 H new ATOM 0 HA SER A 26 7.044 7.545 1.556 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.325 8.385 -0.257 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.420 9.015 1.105 1.00 0.00 H new ATOM 0 HG SER A 26 6.610 9.957 1.764 1.00 0.00 H new ATOM 343 N ASP A 27 4.688 7.169 3.684 1.00 0.00 N ATOM 344 CA ASP A 27 4.325 7.418 5.107 1.00 0.00 C ATOM 345 C ASP A 27 5.361 6.759 6.028 1.00 0.00 C ATOM 346 O ASP A 27 5.148 6.624 7.216 1.00 0.00 O ATOM 347 CB ASP A 27 2.942 6.827 5.386 1.00 0.00 C ATOM 348 CG ASP A 27 3.038 5.300 5.430 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.886 4.760 4.742 1.00 0.00 O ATOM 350 OD2 ASP A 27 2.259 4.698 6.152 1.00 0.00 O ATOM 0 H ASP A 27 4.172 6.417 3.227 1.00 0.00 H new ATOM 0 HA ASP A 27 4.309 8.491 5.296 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.558 7.205 6.333 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.240 7.136 4.611 1.00 0.00 H new ATOM 355 N ASN A 28 6.481 6.344 5.493 1.00 0.00 N ATOM 356 CA ASN A 28 7.516 5.696 6.340 1.00 0.00 C ATOM 357 C ASN A 28 6.976 4.363 6.849 1.00 0.00 C ATOM 358 O ASN A 28 7.178 3.992 7.988 1.00 0.00 O ATOM 359 CB ASN A 28 7.846 6.601 7.527 1.00 0.00 C ATOM 360 CG ASN A 28 9.338 6.945 7.513 1.00 0.00 C ATOM 361 OD1 ASN A 28 9.724 8.010 7.073 1.00 0.00 O ATOM 362 ND2 ASN A 28 10.198 6.082 7.980 1.00 0.00 N ATOM 0 H ASN A 28 6.720 6.428 4.505 1.00 0.00 H new ATOM 0 HA ASN A 28 8.420 5.529 5.755 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.252 7.513 7.477 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.587 6.102 8.461 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.194 6.301 7.976 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.874 5.188 8.349 1.00 0.00 H new ATOM 369 N LYS A 29 6.278 3.640 6.015 1.00 0.00 N ATOM 370 CA LYS A 29 5.717 2.336 6.460 1.00 0.00 C ATOM 371 C LYS A 29 5.979 1.265 5.401 1.00 0.00 C ATOM 372 O LYS A 29 6.313 1.560 4.272 1.00 0.00 O ATOM 373 CB LYS A 29 4.208 2.482 6.674 1.00 0.00 C ATOM 374 CG LYS A 29 3.810 1.815 7.991 1.00 0.00 C ATOM 375 CD LYS A 29 2.288 1.862 8.144 1.00 0.00 C ATOM 376 CE LYS A 29 1.928 2.309 9.562 1.00 0.00 C ATOM 377 NZ LYS A 29 1.634 1.114 10.402 1.00 0.00 N ATOM 0 H LYS A 29 6.074 3.896 5.049 1.00 0.00 H new ATOM 0 HA LYS A 29 6.196 2.039 7.393 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.933 3.537 6.691 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.667 2.025 5.845 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.157 0.782 8.008 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.287 2.325 8.828 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.860 2.551 7.415 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.862 0.879 7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.751 2.877 9.995 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.062 2.971 9.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.389 1.419 11.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.835 0.589 9.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.472 0.499 10.436 1.00 0.00 H new ATOM 391 N THR A 30 5.827 0.021 5.764 1.00 0.00 N ATOM 392 CA THR A 30 6.061 -1.077 4.785 1.00 0.00 C ATOM 393 C THR A 30 4.799 -1.931 4.678 1.00 0.00 C ATOM 394 O THR A 30 4.313 -2.456 5.660 1.00 0.00 O ATOM 395 CB THR A 30 7.218 -1.957 5.265 1.00 0.00 C ATOM 396 OG1 THR A 30 8.332 -1.141 5.594 1.00 0.00 O ATOM 397 CG2 THR A 30 7.608 -2.937 4.158 1.00 0.00 C ATOM 0 H THR A 30 5.550 -0.282 6.698 1.00 0.00 H new ATOM 0 HA THR A 30 6.306 -0.649 3.813 1.00 0.00 H new ATOM 0 HB THR A 30 6.907 -2.515 6.148 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.449 -0.454 4.905 1.00 0.00 H new ATOM 0 HG21 THR A 30 8.432 -3.563 4.500 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.753 -3.566 3.911 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.918 -2.382 3.273 1.00 0.00 H new ATOM 405 N TYR A 31 4.257 -2.080 3.499 1.00 0.00 N ATOM 406 CA TYR A 31 3.029 -2.909 3.366 1.00 0.00 C ATOM 407 C TYR A 31 3.417 -4.343 3.011 1.00 0.00 C ATOM 408 O TYR A 31 4.520 -4.612 2.573 1.00 0.00 O ATOM 409 CB TYR A 31 2.107 -2.367 2.268 1.00 0.00 C ATOM 410 CG TYR A 31 2.688 -1.155 1.589 1.00 0.00 C ATOM 411 CD1 TYR A 31 2.967 0.005 2.320 1.00 0.00 C ATOM 412 CD2 TYR A 31 2.922 -1.191 0.213 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.484 1.128 1.667 1.00 0.00 C ATOM 414 CE2 TYR A 31 3.440 -0.072 -0.438 1.00 0.00 C ATOM 415 CZ TYR A 31 3.720 1.086 0.286 1.00 0.00 C ATOM 416 OH TYR A 31 4.226 2.187 -0.365 1.00 0.00 O ATOM 0 H TYR A 31 4.607 -1.669 2.634 1.00 0.00 H new ATOM 0 HA TYR A 31 2.499 -2.878 4.318 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.929 -3.147 1.527 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.140 -2.111 2.701 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.784 0.033 3.384 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.701 -2.087 -0.348 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.701 2.026 2.226 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.624 -0.102 -1.502 1.00 0.00 H new ATOM 0 HH TYR A 31 3.628 2.436 -1.100 1.00 0.00 H new ATOM 426 N GLY A 32 2.509 -5.266 3.191 1.00 0.00 N ATOM 427 CA GLY A 32 2.808 -6.686 2.864 1.00 0.00 C ATOM 428 C GLY A 32 2.777 -6.878 1.347 1.00 0.00 C ATOM 429 O GLY A 32 3.254 -7.867 0.833 1.00 0.00 O ATOM 0 H GLY A 32 1.571 -5.094 3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.787 -6.962 3.256 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.078 -7.341 3.339 1.00 0.00 H new ATOM 433 N ASN A 33 2.220 -5.942 0.624 1.00 0.00 N ATOM 434 CA ASN A 33 2.172 -6.088 -0.855 1.00 0.00 C ATOM 435 C ASN A 33 1.421 -4.907 -1.470 1.00 0.00 C ATOM 436 O ASN A 33 0.786 -4.135 -0.781 1.00 0.00 O ATOM 437 CB ASN A 33 1.463 -7.393 -1.221 1.00 0.00 C ATOM 438 CG ASN A 33 0.189 -7.534 -0.388 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.509 -6.567 -0.160 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.145 -8.705 0.081 1.00 0.00 N ATOM 0 H ASN A 33 1.800 -5.089 0.993 1.00 0.00 H new ATOM 0 HA ASN A 33 3.190 -6.107 -1.245 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.218 -7.400 -2.283 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.124 -8.241 -1.040 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.992 -8.808 0.639 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.441 -9.517 -0.111 1.00 0.00 H new ATOM 447 N LYS A 34 1.494 -4.763 -2.762 1.00 0.00 N ATOM 448 CA LYS A 34 0.791 -3.641 -3.436 1.00 0.00 C ATOM 449 C LYS A 34 -0.709 -3.753 -3.176 1.00 0.00 C ATOM 450 O LYS A 34 -1.456 -2.825 -3.405 1.00 0.00 O ATOM 451 CB LYS A 34 1.056 -3.703 -4.942 1.00 0.00 C ATOM 452 CG LYS A 34 1.948 -2.532 -5.356 1.00 0.00 C ATOM 453 CD LYS A 34 1.846 -2.325 -6.868 1.00 0.00 C ATOM 454 CE LYS A 34 1.540 -0.855 -7.163 1.00 0.00 C ATOM 455 NZ LYS A 34 2.700 -0.013 -6.759 1.00 0.00 N ATOM 0 H LYS A 34 2.015 -5.380 -3.384 1.00 0.00 H new ATOM 0 HA LYS A 34 1.158 -2.693 -3.043 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.537 -4.647 -5.198 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.114 -3.666 -5.489 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.643 -1.626 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.982 -2.731 -5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.779 -2.617 -7.349 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.062 -2.960 -7.281 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.333 -0.722 -8.225 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.646 -0.544 -6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.573 0.952 -7.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.763 0.016 -5.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.575 -0.418 -7.148 1.00 0.00 H new ATOM 469 N CYS A 35 -1.160 -4.876 -2.688 1.00 0.00 N ATOM 470 CA CYS A 35 -2.614 -5.022 -2.403 1.00 0.00 C ATOM 471 C CYS A 35 -2.944 -4.197 -1.163 1.00 0.00 C ATOM 472 O CYS A 35 -4.001 -3.607 -1.052 1.00 0.00 O ATOM 473 CB CYS A 35 -2.945 -6.491 -2.145 1.00 0.00 C ATOM 474 SG CYS A 35 -4.690 -6.641 -1.693 1.00 0.00 S ATOM 0 H CYS A 35 -0.588 -5.694 -2.476 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.199 -4.674 -3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.736 -7.084 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.316 -6.882 -1.346 1.00 0.00 H new ATOM 479 N ASN A 36 -2.029 -4.141 -0.237 1.00 0.00 N ATOM 480 CA ASN A 36 -2.256 -3.346 0.994 1.00 0.00 C ATOM 481 C ASN A 36 -1.937 -1.885 0.686 1.00 0.00 C ATOM 482 O ASN A 36 -2.372 -0.980 1.371 1.00 0.00 O ATOM 483 CB ASN A 36 -1.325 -3.847 2.099 1.00 0.00 C ATOM 484 CG ASN A 36 -2.117 -4.004 3.399 1.00 0.00 C ATOM 485 OD1 ASN A 36 -1.885 -3.291 4.355 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.050 -4.912 3.474 1.00 0.00 N ATOM 0 H ASN A 36 -1.128 -4.617 -0.283 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.290 -3.445 1.324 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.883 -4.801 1.812 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.503 -3.145 2.243 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.585 -5.024 4.335 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.245 -5.511 2.671 1.00 0.00 H new ATOM 493 N PHE A 37 -1.178 -1.656 -0.350 1.00 0.00 N ATOM 494 CA PHE A 37 -0.823 -0.264 -0.725 1.00 0.00 C ATOM 495 C PHE A 37 -2.031 0.396 -1.391 1.00 0.00 C ATOM 496 O PHE A 37 -2.374 1.525 -1.103 1.00 0.00 O ATOM 497 CB PHE A 37 0.355 -0.288 -1.704 1.00 0.00 C ATOM 498 CG PHE A 37 0.805 1.128 -1.975 1.00 0.00 C ATOM 499 CD1 PHE A 37 1.334 1.907 -0.937 1.00 0.00 C ATOM 500 CD2 PHE A 37 0.686 1.665 -3.262 1.00 0.00 C ATOM 501 CE1 PHE A 37 1.747 3.223 -1.187 1.00 0.00 C ATOM 502 CE2 PHE A 37 1.098 2.979 -3.512 1.00 0.00 C ATOM 503 CZ PHE A 37 1.628 3.757 -2.476 1.00 0.00 C ATOM 0 H PHE A 37 -0.788 -2.379 -0.954 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.542 0.300 0.164 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.177 -0.870 -1.288 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.060 -0.773 -2.635 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.424 1.493 0.056 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.276 1.066 -4.062 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.156 3.823 -0.388 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.007 3.393 -4.505 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.946 4.771 -2.671 1.00 0.00 H new ATOM 513 N CYS A 38 -2.685 -0.310 -2.270 1.00 0.00 N ATOM 514 CA CYS A 38 -3.878 0.263 -2.948 1.00 0.00 C ATOM 515 C CYS A 38 -5.056 0.243 -1.974 1.00 0.00 C ATOM 516 O CYS A 38 -6.029 0.951 -2.142 1.00 0.00 O ATOM 517 CB CYS A 38 -4.214 -0.572 -4.186 1.00 0.00 C ATOM 518 SG CYS A 38 -2.883 -0.401 -5.402 1.00 0.00 S ATOM 0 H CYS A 38 -2.443 -1.261 -2.548 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.674 1.288 -3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.338 -1.619 -3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.160 -0.242 -4.616 1.00 0.00 H new ATOM 523 N CYS A 39 -4.969 -0.558 -0.945 1.00 0.00 N ATOM 524 CA CYS A 39 -6.073 -0.615 0.052 1.00 0.00 C ATOM 525 C CYS A 39 -5.986 0.618 0.949 1.00 0.00 C ATOM 526 O CYS A 39 -6.975 1.261 1.242 1.00 0.00 O ATOM 527 CB CYS A 39 -5.932 -1.879 0.904 1.00 0.00 C ATOM 528 SG CYS A 39 -7.060 -1.785 2.319 1.00 0.00 S ATOM 0 H CYS A 39 -4.180 -1.175 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.035 -0.637 -0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.157 -2.761 0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.904 -1.983 1.251 1.00 0.00 H new ATOM 533 N ALA A 40 -4.803 0.954 1.377 1.00 0.00 N ATOM 534 CA ALA A 40 -4.637 2.149 2.247 1.00 0.00 C ATOM 535 C ALA A 40 -4.662 3.402 1.373 1.00 0.00 C ATOM 536 O ALA A 40 -4.891 4.499 1.844 1.00 0.00 O ATOM 537 CB ALA A 40 -3.301 2.061 2.990 1.00 0.00 C ATOM 0 H ALA A 40 -3.942 0.451 1.161 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.446 2.193 2.977 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.181 2.937 3.627 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.285 1.161 3.604 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.485 2.022 2.268 1.00 0.00 H new ATOM 543 N VAL A 41 -4.438 3.246 0.096 1.00 0.00 N ATOM 544 CA VAL A 41 -4.456 4.422 -0.816 1.00 0.00 C ATOM 545 C VAL A 41 -5.906 4.807 -1.103 1.00 0.00 C ATOM 546 O VAL A 41 -6.240 5.967 -1.231 1.00 0.00 O ATOM 547 CB VAL A 41 -3.755 4.066 -2.128 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.038 5.148 -3.171 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.248 3.972 -1.890 1.00 0.00 C ATOM 0 H VAL A 41 -4.243 2.352 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.937 5.258 -0.347 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.128 3.108 -2.489 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.538 4.893 -4.105 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.112 5.217 -3.342 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.666 6.107 -2.811 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.747 3.718 -2.824 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.876 4.931 -1.528 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.044 3.200 -1.148 1.00 0.00 H new ATOM 559 N VAL A 42 -6.771 3.838 -1.205 1.00 0.00 N ATOM 560 CA VAL A 42 -8.199 4.144 -1.484 1.00 0.00 C ATOM 561 C VAL A 42 -8.918 4.458 -0.170 1.00 0.00 C ATOM 562 O VAL A 42 -10.010 4.991 -0.162 1.00 0.00 O ATOM 563 CB VAL A 42 -8.857 2.938 -2.155 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.300 3.283 -2.525 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.078 2.578 -3.423 1.00 0.00 C ATOM 0 H VAL A 42 -6.550 2.847 -1.107 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.265 5.006 -2.147 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.852 2.091 -1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -10.769 2.423 -3.003 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.854 3.544 -1.623 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.307 4.129 -3.212 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -8.544 1.718 -3.905 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.086 3.426 -4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.049 2.333 -3.161 1.00 0.00 H new ATOM 575 N GLU A 43 -8.314 4.136 0.942 1.00 0.00 N ATOM 576 CA GLU A 43 -8.968 4.424 2.251 1.00 0.00 C ATOM 577 C GLU A 43 -8.438 5.750 2.806 1.00 0.00 C ATOM 578 O GLU A 43 -9.049 6.366 3.656 1.00 0.00 O ATOM 579 CB GLU A 43 -8.669 3.286 3.236 1.00 0.00 C ATOM 580 CG GLU A 43 -7.246 3.428 3.785 1.00 0.00 C ATOM 581 CD GLU A 43 -7.247 4.399 4.967 1.00 0.00 C ATOM 582 OE1 GLU A 43 -8.111 4.264 5.818 1.00 0.00 O ATOM 583 OE2 GLU A 43 -6.382 5.259 5.002 1.00 0.00 O ATOM 0 H GLU A 43 -7.400 3.688 1.001 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.046 4.500 2.112 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.387 3.305 4.056 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.781 2.323 2.737 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.868 2.455 4.101 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.578 3.791 3.004 1.00 0.00 H new ATOM 590 N SER A 44 -7.307 6.196 2.328 1.00 0.00 N ATOM 591 CA SER A 44 -6.742 7.483 2.826 1.00 0.00 C ATOM 592 C SER A 44 -7.011 8.585 1.798 1.00 0.00 C ATOM 593 O SER A 44 -6.483 9.676 1.886 1.00 0.00 O ATOM 594 CB SER A 44 -5.234 7.332 3.033 1.00 0.00 C ATOM 595 OG SER A 44 -4.845 8.055 4.194 1.00 0.00 O ATOM 0 H SER A 44 -6.751 5.725 1.615 1.00 0.00 H new ATOM 0 HA SER A 44 -7.212 7.746 3.774 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.974 6.279 3.142 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.696 7.705 2.161 1.00 0.00 H new ATOM 0 HG SER A 44 -3.983 7.718 4.515 1.00 0.00 H new ATOM 601 N ASN A 45 -7.829 8.303 0.820 1.00 0.00 N ATOM 602 CA ASN A 45 -8.141 9.324 -0.221 1.00 0.00 C ATOM 603 C ASN A 45 -6.913 9.542 -1.103 1.00 0.00 C ATOM 604 O ASN A 45 -6.827 10.504 -1.840 1.00 0.00 O ATOM 605 CB ASN A 45 -8.534 10.642 0.452 1.00 0.00 C ATOM 606 CG ASN A 45 -9.140 11.582 -0.593 1.00 0.00 C ATOM 607 OD1 ASN A 45 -10.082 11.226 -1.273 1.00 0.00 O ATOM 608 ND2 ASN A 45 -8.637 12.775 -0.749 1.00 0.00 N ATOM 0 H ASN A 45 -8.297 7.405 0.697 1.00 0.00 H new ATOM 0 HA ASN A 45 -8.971 8.974 -0.835 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.252 10.456 1.251 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.660 11.104 0.911 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.034 13.409 -1.442 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.846 13.074 -0.178 1.00 0.00 H new ATOM 615 N GLY A 46 -5.961 8.655 -1.033 1.00 0.00 N ATOM 616 CA GLY A 46 -4.738 8.805 -1.867 1.00 0.00 C ATOM 617 C GLY A 46 -3.638 9.458 -1.033 1.00 0.00 C ATOM 618 O GLY A 46 -2.732 10.076 -1.555 1.00 0.00 O ATOM 0 H GLY A 46 -5.978 7.831 -0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.408 7.831 -2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.955 9.413 -2.745 1.00 0.00 H new ATOM 622 N THR A 47 -3.710 9.326 0.263 1.00 0.00 N ATOM 623 CA THR A 47 -2.672 9.940 1.127 1.00 0.00 C ATOM 624 C THR A 47 -1.425 9.055 1.138 1.00 0.00 C ATOM 625 O THR A 47 -0.311 9.534 1.218 1.00 0.00 O ATOM 626 CB THR A 47 -3.220 10.072 2.546 1.00 0.00 C ATOM 627 OG1 THR A 47 -4.279 11.018 2.554 1.00 0.00 O ATOM 628 CG2 THR A 47 -2.105 10.538 3.476 1.00 0.00 C ATOM 0 H THR A 47 -4.444 8.819 0.758 1.00 0.00 H new ATOM 0 HA THR A 47 -2.408 10.925 0.742 1.00 0.00 H new ATOM 0 HB THR A 47 -3.595 9.107 2.888 1.00 0.00 H new ATOM 0 HG1 THR A 47 -5.117 10.572 2.312 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.493 10.633 4.490 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.294 9.810 3.465 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.730 11.504 3.139 1.00 0.00 H new ATOM 636 N LEU A 48 -1.600 7.766 1.049 1.00 0.00 N ATOM 637 CA LEU A 48 -0.420 6.855 1.046 1.00 0.00 C ATOM 638 C LEU A 48 0.284 6.955 -0.310 1.00 0.00 C ATOM 639 O LEU A 48 -0.349 7.138 -1.332 1.00 0.00 O ATOM 640 CB LEU A 48 -0.880 5.414 1.283 1.00 0.00 C ATOM 641 CG LEU A 48 0.252 4.615 1.930 1.00 0.00 C ATOM 642 CD1 LEU A 48 0.300 4.915 3.430 1.00 0.00 C ATOM 643 CD2 LEU A 48 0.004 3.120 1.720 1.00 0.00 C ATOM 0 H LEU A 48 -2.507 7.304 0.978 1.00 0.00 H new ATOM 0 HA LEU A 48 0.269 7.143 1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.760 5.403 1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.170 4.954 0.338 1.00 0.00 H new ATOM 0 HG LEU A 48 1.201 4.897 1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.107 4.345 3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.475 5.980 3.583 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.649 4.634 3.888 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.810 2.549 2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.945 2.841 2.177 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.030 2.903 0.652 1.00 0.00 H new ATOM 655 N THR A 49 1.585 6.850 -0.334 1.00 0.00 N ATOM 656 CA THR A 49 2.309 6.955 -1.632 1.00 0.00 C ATOM 657 C THR A 49 3.555 6.057 -1.613 1.00 0.00 C ATOM 658 O THR A 49 3.647 5.124 -0.846 1.00 0.00 O ATOM 659 CB THR A 49 2.702 8.416 -1.868 1.00 0.00 C ATOM 660 OG1 THR A 49 3.371 8.916 -0.723 1.00 0.00 O ATOM 661 CG2 THR A 49 1.443 9.244 -2.122 1.00 0.00 C ATOM 0 H THR A 49 2.175 6.697 0.484 1.00 0.00 H new ATOM 0 HA THR A 49 1.662 6.622 -2.443 1.00 0.00 H new ATOM 0 HB THR A 49 3.363 8.481 -2.732 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.763 9.790 -0.929 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.720 10.285 -2.290 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.926 8.859 -3.001 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.784 9.179 -1.256 1.00 0.00 H new ATOM 669 N LEU A 50 4.500 6.318 -2.470 1.00 0.00 N ATOM 670 CA LEU A 50 5.729 5.471 -2.525 1.00 0.00 C ATOM 671 C LEU A 50 6.933 6.286 -2.048 1.00 0.00 C ATOM 672 O LEU A 50 6.955 7.496 -2.154 1.00 0.00 O ATOM 673 CB LEU A 50 5.949 5.017 -3.973 1.00 0.00 C ATOM 674 CG LEU A 50 7.351 4.421 -4.137 1.00 0.00 C ATOM 675 CD1 LEU A 50 7.383 3.011 -3.545 1.00 0.00 C ATOM 676 CD2 LEU A 50 7.699 4.356 -5.626 1.00 0.00 C ATOM 0 H LEU A 50 4.476 7.086 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 50 5.613 4.600 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.197 4.277 -4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.825 5.863 -4.649 1.00 0.00 H new ATOM 0 HG LEU A 50 8.076 5.047 -3.616 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.381 2.589 -3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.131 3.055 -2.486 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.660 2.382 -4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 50 8.696 3.933 -5.749 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.972 3.729 -6.142 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.677 5.360 -6.049 1.00 0.00 H new ATOM 688 N SER A 51 7.938 5.636 -1.523 1.00 0.00 N ATOM 689 CA SER A 51 9.133 6.390 -1.044 1.00 0.00 C ATOM 690 C SER A 51 10.398 5.531 -1.161 1.00 0.00 C ATOM 691 O SER A 51 11.475 6.039 -1.402 1.00 0.00 O ATOM 692 CB SER A 51 8.929 6.790 0.415 1.00 0.00 C ATOM 693 OG SER A 51 10.167 6.693 1.109 1.00 0.00 O ATOM 0 H SER A 51 7.983 4.624 -1.406 1.00 0.00 H new ATOM 0 HA SER A 51 9.254 7.279 -1.662 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.545 7.808 0.474 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.187 6.142 0.881 1.00 0.00 H new ATOM 0 HG SER A 51 10.038 6.951 2.046 1.00 0.00 H new ATOM 699 N HIS A 52 10.288 4.242 -0.979 1.00 0.00 N ATOM 700 CA HIS A 52 11.498 3.379 -1.067 1.00 0.00 C ATOM 701 C HIS A 52 11.078 1.913 -1.231 1.00 0.00 C ATOM 702 O HIS A 52 10.776 1.230 -0.273 1.00 0.00 O ATOM 703 CB HIS A 52 12.329 3.553 0.217 1.00 0.00 C ATOM 704 CG HIS A 52 13.192 2.341 0.455 1.00 0.00 C ATOM 705 ND1 HIS A 52 12.735 1.240 1.162 1.00 0.00 N ATOM 706 CD2 HIS A 52 14.479 2.039 0.086 1.00 0.00 C ATOM 707 CE1 HIS A 52 13.728 0.336 1.194 1.00 0.00 C ATOM 708 NE2 HIS A 52 14.817 0.771 0.553 1.00 0.00 N ATOM 0 H HIS A 52 9.417 3.753 -0.774 1.00 0.00 H new ATOM 0 HA HIS A 52 12.098 3.668 -1.930 1.00 0.00 H new ATOM 0 HB2 HIS A 52 12.955 4.442 0.135 1.00 0.00 H new ATOM 0 HB3 HIS A 52 11.666 3.708 1.068 1.00 0.00 H new ATOM 0 HD2 HIS A 52 15.131 2.687 -0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 52 13.655 -0.626 1.679 1.00 0.00 H new ATOM 0 HE2 HIS A 52 15.703 0.281 0.432 1.00 0.00 H new ATOM 716 N PHE A 53 11.067 1.430 -2.440 1.00 0.00 N ATOM 717 CA PHE A 53 10.682 0.008 -2.677 1.00 0.00 C ATOM 718 C PHE A 53 11.513 -0.901 -1.767 1.00 0.00 C ATOM 719 O PHE A 53 12.728 -0.845 -1.764 1.00 0.00 O ATOM 720 CB PHE A 53 10.964 -0.356 -4.138 1.00 0.00 C ATOM 721 CG PHE A 53 9.665 -0.513 -4.888 1.00 0.00 C ATOM 722 CD1 PHE A 53 8.544 0.239 -4.516 1.00 0.00 C ATOM 723 CD2 PHE A 53 9.582 -1.410 -5.959 1.00 0.00 C ATOM 724 CE1 PHE A 53 7.340 0.094 -5.215 1.00 0.00 C ATOM 725 CE2 PHE A 53 8.377 -1.557 -6.658 1.00 0.00 C ATOM 726 CZ PHE A 53 7.257 -0.805 -6.286 1.00 0.00 C ATOM 0 H PHE A 53 11.308 1.958 -3.278 1.00 0.00 H new ATOM 0 HA PHE A 53 9.622 -0.123 -2.461 1.00 0.00 H new ATOM 0 HB2 PHE A 53 11.572 0.420 -4.604 1.00 0.00 H new ATOM 0 HB3 PHE A 53 11.537 -1.282 -4.187 1.00 0.00 H new ATOM 0 HD1 PHE A 53 8.608 0.931 -3.689 1.00 0.00 H new ATOM 0 HD2 PHE A 53 10.447 -1.989 -6.247 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.476 0.675 -4.929 1.00 0.00 H new ATOM 0 HE2 PHE A 53 8.312 -2.250 -7.484 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.328 -0.918 -6.825 1.00 0.00 H new ATOM 736 N GLY A 54 10.876 -1.744 -1.000 1.00 0.00 N ATOM 737 CA GLY A 54 11.642 -2.654 -0.101 1.00 0.00 C ATOM 738 C GLY A 54 11.306 -2.349 1.361 1.00 0.00 C ATOM 739 O GLY A 54 10.494 -1.495 1.657 1.00 0.00 O ATOM 0 H GLY A 54 9.862 -1.842 -0.957 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.401 -3.692 -0.329 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.712 -2.531 -0.270 1.00 0.00 H new ATOM 743 N LYS A 55 11.927 -3.045 2.277 1.00 0.00 N ATOM 744 CA LYS A 55 11.649 -2.800 3.721 1.00 0.00 C ATOM 745 C LYS A 55 12.235 -1.447 4.132 1.00 0.00 C ATOM 746 O LYS A 55 13.310 -1.072 3.708 1.00 0.00 O ATOM 747 CB LYS A 55 12.293 -3.911 4.555 1.00 0.00 C ATOM 748 CG LYS A 55 11.482 -4.129 5.836 1.00 0.00 C ATOM 749 CD LYS A 55 11.908 -5.447 6.487 1.00 0.00 C ATOM 750 CE LYS A 55 13.345 -5.321 6.995 1.00 0.00 C ATOM 751 NZ LYS A 55 14.054 -6.619 6.807 1.00 0.00 N ATOM 0 H LYS A 55 12.615 -3.773 2.086 1.00 0.00 H new ATOM 0 HA LYS A 55 10.572 -2.793 3.890 1.00 0.00 H new ATOM 0 HB2 LYS A 55 12.335 -4.835 3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 55 13.320 -3.644 4.804 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.642 -3.301 6.526 1.00 0.00 H new ATOM 0 HG3 LYS A 55 10.417 -4.151 5.606 1.00 0.00 H new ATOM 0 HD2 LYS A 55 11.239 -5.691 7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 55 11.835 -6.262 5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.865 -4.529 6.456 1.00 0.00 H new ATOM 0 HE3 LYS A 55 13.346 -5.043 8.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 15.031 -6.534 7.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 13.562 -7.364 7.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.064 -6.866 5.797 1.00 0.00 H new ATOM 765 N CYS A 56 11.537 -0.712 4.954 1.00 0.00 N ATOM 766 CA CYS A 56 12.057 0.616 5.389 1.00 0.00 C ATOM 767 C CYS A 56 13.060 0.424 6.527 1.00 0.00 C ATOM 768 O CYS A 56 13.933 1.264 6.670 1.00 0.00 O ATOM 769 CB CYS A 56 10.896 1.486 5.875 1.00 0.00 C ATOM 770 SG CYS A 56 9.457 1.224 4.809 1.00 0.00 S ATOM 771 OXT CYS A 56 12.940 -0.562 7.236 1.00 0.00 O ATOM 0 H CYS A 56 10.631 -0.973 5.343 1.00 0.00 H new ATOM 0 HA CYS A 56 12.550 1.105 4.548 1.00 0.00 H new ATOM 0 HB2 CYS A 56 10.648 1.236 6.907 1.00 0.00 H new ATOM 0 HB3 CYS A 56 11.185 2.537 5.862 1.00 0.00 H new