USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 6 CYS SG : rot 154:sc= 0.24 USER MOD Set 1.2: A 9 CYS SG : rot -78:sc= 1.15 USER MOD Set 1.3: A 39 CYS SG : rot 88:sc= 0.49! USER MOD Set 1.4: A 42 CYS SG : rot -42:sc= -2.87! USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.89! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -2.37! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 108:sc= 0.976 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 144:sc= 0.0211 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ILE A 3 -3.771 7.815 0.244 1.00 0.00 N ATOM 33 CA ILE A 3 -3.031 6.965 1.161 1.00 0.00 C ATOM 34 C ILE A 3 -3.939 5.835 1.648 1.00 0.00 C ATOM 35 O ILE A 3 -5.157 5.972 1.747 1.00 0.00 O ATOM 36 CB ILE A 3 -2.426 7.799 2.293 1.00 0.00 C ATOM 37 CG1 ILE A 3 -1.385 8.782 1.753 1.00 0.00 C ATOM 38 CG2 ILE A 3 -1.850 6.899 3.389 1.00 0.00 C ATOM 39 CD1 ILE A 3 -1.927 10.213 1.763 1.00 0.00 C ATOM 0 HA ILE A 3 -2.187 6.499 0.652 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.222 8.389 2.746 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.480 8.728 2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.107 8.501 0.737 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.426 7.516 4.181 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.643 6.274 3.800 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.070 6.265 2.967 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.168 10.892 1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.818 10.269 1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.181 10.499 2.784 1.00 0.00 H new ATOM 51 N TYR A 4 -3.310 4.698 1.954 1.00 0.00 N ATOM 52 CA TYR A 4 -4.029 3.532 2.428 1.00 0.00 C ATOM 53 C TYR A 4 -3.557 3.169 3.829 1.00 0.00 C ATOM 54 O TYR A 4 -2.359 2.967 4.019 1.00 0.00 O ATOM 55 CB TYR A 4 -3.804 2.371 1.464 1.00 0.00 C ATOM 56 CG TYR A 4 -4.655 2.447 0.219 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.279 3.287 -0.836 1.00 0.00 C ATOM 58 CD2 TYR A 4 -5.821 1.679 0.120 1.00 0.00 C ATOM 59 CE1 TYR A 4 -5.068 3.358 -1.990 1.00 0.00 C ATOM 60 CE2 TYR A 4 -6.610 1.749 -1.034 1.00 0.00 C ATOM 61 CZ TYR A 4 -6.233 2.589 -2.089 1.00 0.00 C ATOM 62 OH TYR A 4 -7.002 2.657 -3.214 1.00 0.00 O ATOM 0 H TYR A 4 -2.301 4.568 1.879 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.096 3.750 2.471 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.753 2.348 1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.013 1.434 1.981 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.380 3.880 -0.759 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.112 1.032 0.934 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.778 4.006 -2.804 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.509 1.155 -1.111 1.00 0.00 H new ATOM 0 HH TYR A 4 -7.773 2.060 -3.120 1.00 0.00 H new ATOM 72 N VAL A 5 -4.489 3.095 4.768 1.00 0.00 N ATOM 73 CA VAL A 5 -4.144 2.756 6.139 1.00 0.00 C ATOM 74 C VAL A 5 -4.693 1.366 6.469 1.00 0.00 C ATOM 75 O VAL A 5 -5.830 1.046 6.125 1.00 0.00 O ATOM 76 CB VAL A 5 -4.653 3.841 7.090 1.00 0.00 C ATOM 77 CG1 VAL A 5 -4.072 3.657 8.493 1.00 0.00 C ATOM 78 CG2 VAL A 5 -4.342 5.237 6.546 1.00 0.00 C ATOM 0 H VAL A 5 -5.482 3.264 4.607 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.062 2.716 6.262 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.736 3.743 7.161 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.450 4.441 9.149 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.367 2.683 8.884 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.985 3.715 8.447 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.714 5.990 7.241 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.264 5.351 6.431 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.826 5.366 5.578 1.00 0.00 H new ATOM 88 N CYS A 6 -3.859 0.578 7.131 1.00 0.00 N ATOM 89 CA CYS A 6 -4.247 -0.770 7.511 1.00 0.00 C ATOM 90 C CYS A 6 -5.289 -0.674 8.627 1.00 0.00 C ATOM 91 O CYS A 6 -5.267 0.265 9.422 1.00 0.00 O ATOM 92 CB CYS A 6 -3.038 -1.609 7.930 1.00 0.00 C ATOM 93 SG CYS A 6 -3.411 -3.362 8.298 1.00 0.00 S ATOM 0 H CYS A 6 -2.917 0.847 7.414 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.682 -1.281 6.652 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.293 -1.570 7.135 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.587 -1.155 8.812 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.348 -4.083 8.096 1.00 0.00 H new ATOM 98 N THR A 7 -6.176 -1.657 8.651 1.00 0.00 N ATOM 99 CA THR A 7 -7.225 -1.695 9.656 1.00 0.00 C ATOM 100 C THR A 7 -6.906 -2.747 10.720 1.00 0.00 C ATOM 101 O THR A 7 -7.800 -3.217 11.421 1.00 0.00 O ATOM 102 CB THR A 7 -8.556 -1.937 8.942 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.278 -3.007 8.043 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.950 -0.775 8.028 1.00 0.00 C ATOM 0 H THR A 7 -6.190 -2.434 7.990 1.00 0.00 H new ATOM 0 HA THR A 7 -7.295 -0.748 10.191 1.00 0.00 H new ATOM 0 HB THR A 7 -9.340 -2.099 9.681 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.089 -3.230 7.539 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.902 -0.998 7.546 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.047 0.136 8.619 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.182 -0.634 7.267 1.00 0.00 H new ATOM 112 N VAL A 8 -5.628 -3.085 10.807 1.00 0.00 N ATOM 113 CA VAL A 8 -5.179 -4.073 11.774 1.00 0.00 C ATOM 114 C VAL A 8 -4.203 -3.417 12.752 1.00 0.00 C ATOM 115 O VAL A 8 -4.323 -3.589 13.964 1.00 0.00 O ATOM 116 CB VAL A 8 -4.579 -5.280 11.049 1.00 0.00 C ATOM 117 CG1 VAL A 8 -4.037 -6.305 12.047 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.602 -5.918 10.108 1.00 0.00 C ATOM 0 H VAL A 8 -4.889 -2.692 10.224 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.021 -4.446 12.357 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.743 -4.927 10.445 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.616 -7.153 11.506 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.261 -5.843 12.658 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.847 -6.651 12.690 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.150 -6.773 9.605 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.467 -6.250 10.682 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.919 -5.186 9.365 1.00 0.00 H new ATOM 128 N CYS A 9 -3.258 -2.678 12.189 1.00 0.00 N ATOM 129 CA CYS A 9 -2.261 -1.995 12.996 1.00 0.00 C ATOM 130 C CYS A 9 -2.369 -0.494 12.724 1.00 0.00 C ATOM 131 O CYS A 9 -2.784 0.270 13.594 1.00 0.00 O ATOM 132 CB CYS A 9 -0.852 -2.525 12.722 1.00 0.00 C ATOM 133 SG CYS A 9 -0.605 -3.218 11.047 1.00 0.00 S ATOM 0 H CYS A 9 -3.162 -2.537 11.183 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.451 -2.186 14.052 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.139 -1.715 12.874 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.620 -3.296 13.457 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.119 -4.411 10.991 1.00 0.00 H new ATOM 138 N GLY A 10 -1.989 -0.115 11.512 1.00 0.00 N ATOM 139 CA GLY A 10 -2.038 1.281 11.114 1.00 0.00 C ATOM 140 C GLY A 10 -1.289 1.503 9.799 1.00 0.00 C ATOM 141 O GLY A 10 -1.819 2.037 8.827 1.00 0.00 O ATOM 0 H GLY A 10 -1.646 -0.751 10.793 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.076 1.595 11.003 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.599 1.901 11.896 1.00 0.00 H new ATOM 145 N TYR A 11 -0.024 1.076 9.792 1.00 0.00 N ATOM 146 CA TYR A 11 0.821 1.215 8.623 1.00 0.00 C ATOM 147 C TYR A 11 0.483 2.506 7.892 1.00 0.00 C ATOM 148 O TYR A 11 0.061 3.463 8.539 1.00 0.00 O ATOM 149 CB TYR A 11 0.624 0.009 7.709 1.00 0.00 C ATOM 150 CG TYR A 11 1.824 -0.294 6.844 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.108 -0.299 7.404 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.654 -0.571 5.482 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.220 -0.581 6.602 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.767 -0.853 4.680 1.00 0.00 C ATOM 155 CZ TYR A 11 4.050 -0.857 5.240 1.00 0.00 C ATOM 156 OH TYR A 11 5.134 -1.132 4.460 1.00 0.00 O ATOM 0 H TYR A 11 0.431 0.631 10.589 1.00 0.00 H new ATOM 0 HA TYR A 11 1.867 1.257 8.928 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.395 -0.865 8.319 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.240 0.186 7.069 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.240 -0.085 8.454 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.664 -0.567 5.050 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.210 -0.586 7.034 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.635 -1.067 3.630 1.00 0.00 H new ATOM 0 HH TYR A 11 4.841 -1.302 3.540 1.00 0.00 H new ATOM 166 N GLU A 12 0.671 2.512 6.580 1.00 0.00 N ATOM 167 CA GLU A 12 0.379 3.694 5.787 1.00 0.00 C ATOM 168 C GLU A 12 1.056 3.597 4.419 1.00 0.00 C ATOM 169 O GLU A 12 2.113 4.173 4.171 1.00 0.00 O ATOM 170 CB GLU A 12 0.808 4.966 6.522 1.00 0.00 C ATOM 171 CG GLU A 12 2.175 4.783 7.183 1.00 0.00 C ATOM 172 CD GLU A 12 2.098 5.056 8.687 1.00 0.00 C ATOM 173 OE1 GLU A 12 1.406 5.993 9.112 1.00 0.00 O ATOM 174 OE2 GLU A 12 2.790 4.254 9.423 1.00 0.00 O ATOM 0 H GLU A 12 1.022 1.717 6.046 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.699 3.747 5.634 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.848 5.799 5.821 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.066 5.221 7.278 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.533 3.768 7.012 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.898 5.457 6.724 1.00 0.00 H new ATOM 181 N TYR A 13 0.414 2.843 3.524 1.00 0.00 N ATOM 182 CA TYR A 13 0.926 2.648 2.183 1.00 0.00 C ATOM 183 C TYR A 13 0.759 3.928 1.375 1.00 0.00 C ATOM 184 O TYR A 13 -0.231 4.631 1.574 1.00 0.00 O ATOM 185 CB TYR A 13 0.185 1.490 1.520 1.00 0.00 C ATOM 186 CG TYR A 13 0.677 1.177 0.127 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.773 0.324 -0.052 1.00 0.00 C ATOM 188 CD2 TYR A 13 0.038 1.739 -0.984 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.230 0.034 -1.343 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.495 1.448 -2.275 1.00 0.00 C ATOM 191 CZ TYR A 13 1.590 0.596 -2.455 1.00 0.00 C ATOM 192 OH TYR A 13 2.035 0.312 -3.713 1.00 0.00 O ATOM 0 H TYR A 13 -0.464 2.360 3.713 1.00 0.00 H new ATOM 0 HA TYR A 13 1.988 2.406 2.227 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.288 0.600 2.141 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.878 1.727 1.476 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.266 -0.110 0.806 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.807 2.397 -0.846 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.076 -0.623 -1.482 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.002 1.882 -3.132 1.00 0.00 H new ATOM 0 HH TYR A 13 1.480 0.782 -4.370 1.00 0.00 H new ATOM 202 N ASP A 14 1.711 4.202 0.496 1.00 0.00 N ATOM 203 CA ASP A 14 1.647 5.399 -0.326 1.00 0.00 C ATOM 204 C ASP A 14 2.050 5.050 -1.760 1.00 0.00 C ATOM 205 O ASP A 14 3.002 4.315 -2.010 1.00 0.00 O ATOM 206 CB ASP A 14 2.611 6.471 0.188 1.00 0.00 C ATOM 207 CG ASP A 14 2.006 7.458 1.188 1.00 0.00 C ATOM 208 OD1 ASP A 14 1.071 8.205 0.864 1.00 0.00 O ATOM 209 OD2 ASP A 14 2.542 7.441 2.362 1.00 0.00 O ATOM 0 H ASP A 14 2.531 3.617 0.335 1.00 0.00 H new ATOM 0 HA ASP A 14 0.627 5.781 -0.287 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.463 5.978 0.657 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.996 7.031 -0.664 1.00 0.00 H new ATOM 214 N PRO A 15 1.291 5.602 -2.709 1.00 0.00 N ATOM 215 CA PRO A 15 1.492 5.409 -4.129 1.00 0.00 C ATOM 216 C PRO A 15 2.567 6.364 -4.627 1.00 0.00 C ATOM 217 O PRO A 15 3.376 5.964 -5.462 1.00 0.00 O ATOM 218 CB PRO A 15 0.139 5.728 -4.763 1.00 0.00 C ATOM 219 CG PRO A 15 -0.414 6.787 -3.829 1.00 0.00 C ATOM 220 CD PRO A 15 0.163 6.470 -2.451 1.00 0.00 C ATOM 0 HA PRO A 15 1.823 4.401 -4.378 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.245 6.100 -5.782 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.505 4.850 -4.809 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.123 7.786 -4.154 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.504 6.762 -3.812 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.474 7.378 -1.935 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.576 5.980 -1.817 1.00 0.00 H new ATOM 228 N ALA A 16 2.556 7.587 -4.119 1.00 0.00 N ATOM 229 CA ALA A 16 3.538 8.577 -4.528 1.00 0.00 C ATOM 230 C ALA A 16 4.906 8.199 -3.956 1.00 0.00 C ATOM 231 O ALA A 16 5.939 8.558 -4.518 1.00 0.00 O ATOM 232 CB ALA A 16 3.082 9.966 -4.078 1.00 0.00 C ATOM 0 H ALA A 16 1.882 7.915 -3.427 1.00 0.00 H new ATOM 0 HA ALA A 16 3.629 8.600 -5.614 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.819 10.708 -4.385 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.120 10.199 -4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.981 9.982 -2.993 1.00 0.00 H new ATOM 238 N LYS A 17 4.868 7.478 -2.845 1.00 0.00 N ATOM 239 CA LYS A 17 6.091 7.048 -2.190 1.00 0.00 C ATOM 240 C LYS A 17 6.415 5.614 -2.615 1.00 0.00 C ATOM 241 O LYS A 17 7.526 5.330 -3.059 1.00 0.00 O ATOM 242 CB LYS A 17 5.981 7.230 -0.675 1.00 0.00 C ATOM 243 CG LYS A 17 7.102 8.129 -0.148 1.00 0.00 C ATOM 244 CD LYS A 17 6.727 9.606 -0.279 1.00 0.00 C ATOM 245 CE LYS A 17 7.964 10.463 -0.556 1.00 0.00 C ATOM 246 NZ LYS A 17 7.597 11.895 -0.629 1.00 0.00 N ATOM 0 H LYS A 17 4.009 7.181 -2.382 1.00 0.00 H new ATOM 0 HA LYS A 17 6.929 7.671 -2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.013 7.666 -0.427 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.028 6.258 -0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.302 7.892 0.897 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.021 7.933 -0.701 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.005 9.731 -1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.243 9.945 0.637 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.703 10.311 0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.427 10.152 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.448 12.462 -0.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.909 12.038 -1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.176 12.192 0.274 1.00 0.00 H new ATOM 257 N GLY A 18 5.423 4.748 -2.464 1.00 0.00 N ATOM 258 CA GLY A 18 5.588 3.351 -2.826 1.00 0.00 C ATOM 259 C GLY A 18 6.344 2.587 -1.737 1.00 0.00 C ATOM 260 O GLY A 18 6.329 2.983 -0.572 1.00 0.00 O ATOM 0 H GLY A 18 4.502 4.987 -2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.611 2.895 -2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.130 3.278 -3.769 1.00 0.00 H new ATOM 264 N ASP A 19 6.986 1.506 -2.154 1.00 0.00 N ATOM 265 CA ASP A 19 7.746 0.683 -1.228 1.00 0.00 C ATOM 266 C ASP A 19 9.151 0.456 -1.789 1.00 0.00 C ATOM 267 O ASP A 19 9.446 -0.556 -2.421 1.00 0.00 O ATOM 268 CB ASP A 19 7.086 -0.684 -1.037 1.00 0.00 C ATOM 269 CG ASP A 19 5.572 -0.708 -1.253 1.00 0.00 C ATOM 270 OD1 ASP A 19 5.083 -0.491 -2.372 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.875 -0.965 -0.199 1.00 0.00 O ATOM 0 H ASP A 19 6.996 1.181 -3.121 1.00 0.00 H new ATOM 0 HA ASP A 19 7.785 1.201 -0.270 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.547 -1.392 -1.725 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.299 -1.036 -0.028 1.00 0.00 H new ATOM 313 N GLY A 23 11.337 -4.166 -4.155 1.00 0.00 N ATOM 314 CA GLY A 23 10.026 -4.792 -4.149 1.00 0.00 C ATOM 315 C GLY A 23 9.029 -3.986 -4.984 1.00 0.00 C ATOM 316 O GLY A 23 8.432 -4.510 -5.923 1.00 0.00 O ATOM 0 HA2 GLY A 23 10.101 -5.805 -4.544 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.664 -4.875 -3.124 1.00 0.00 H new ATOM 320 N ILE A 24 8.880 -2.723 -4.612 1.00 0.00 N ATOM 321 CA ILE A 24 7.966 -1.838 -5.314 1.00 0.00 C ATOM 322 C ILE A 24 8.715 -0.575 -5.745 1.00 0.00 C ATOM 323 O ILE A 24 9.606 -0.107 -5.038 1.00 0.00 O ATOM 324 CB ILE A 24 6.728 -1.558 -4.460 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.146 -2.856 -3.897 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.689 -0.757 -5.246 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.659 -3.772 -5.021 1.00 0.00 C ATOM 0 H ILE A 24 9.377 -2.291 -3.833 1.00 0.00 H new ATOM 0 HA ILE A 24 7.597 -2.315 -6.222 1.00 0.00 H new ATOM 0 HB ILE A 24 7.030 -0.946 -3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.903 -3.371 -3.305 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.318 -2.626 -3.226 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.819 -0.572 -4.616 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.121 0.194 -5.556 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.385 -1.322 -6.127 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.250 -4.687 -4.593 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.885 -3.263 -5.596 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.494 -4.019 -5.676 1.00 0.00 H new ATOM 339 N LYS A 25 8.325 -0.060 -6.901 1.00 0.00 N ATOM 340 CA LYS A 25 8.949 1.140 -7.434 1.00 0.00 C ATOM 341 C LYS A 25 8.127 2.362 -7.022 1.00 0.00 C ATOM 342 O LYS A 25 6.912 2.302 -6.843 1.00 0.00 O ATOM 343 CB LYS A 25 9.149 1.014 -8.946 1.00 0.00 C ATOM 344 CG LYS A 25 10.605 0.687 -9.281 1.00 0.00 C ATOM 345 CD LYS A 25 10.828 -0.825 -9.342 1.00 0.00 C ATOM 346 CE LYS A 25 11.404 -1.348 -8.024 1.00 0.00 C ATOM 347 NZ LYS A 25 12.658 -2.096 -8.267 1.00 0.00 N ATOM 0 H LYS A 25 7.585 -0.451 -7.484 1.00 0.00 H new ATOM 0 HA LYS A 25 9.946 1.270 -7.014 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.498 0.233 -9.339 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.860 1.945 -9.433 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.871 1.136 -10.238 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.262 1.125 -8.529 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.884 -1.327 -9.555 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.508 -1.063 -10.160 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.596 -0.515 -7.348 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.677 -1.995 -7.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.036 -2.444 -7.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.465 -2.902 -8.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.356 -1.468 -8.715 1.00 0.00 H new ATOM 358 N PRO A 26 8.827 3.490 -6.875 1.00 0.00 N ATOM 359 CA PRO A 26 8.253 4.762 -6.493 1.00 0.00 C ATOM 360 C PRO A 26 7.202 5.175 -7.513 1.00 0.00 C ATOM 361 O PRO A 26 7.526 5.265 -8.696 1.00 0.00 O ATOM 362 CB PRO A 26 9.429 5.737 -6.492 1.00 0.00 C ATOM 363 CG PRO A 26 10.496 5.064 -7.424 1.00 0.00 C ATOM 364 CD PRO A 26 10.255 3.596 -7.078 1.00 0.00 C ATOM 0 HA PRO A 26 7.758 4.730 -5.522 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.133 6.716 -6.869 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.819 5.888 -5.485 1.00 0.00 H new ATOM 0 HG2 PRO A 26 10.324 5.278 -8.479 1.00 0.00 H new ATOM 0 HG3 PRO A 26 11.512 5.385 -7.196 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.589 2.941 -7.882 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.804 3.306 -6.182 1.00 0.00 H new ATOM 372 N GLY A 27 5.984 5.413 -7.048 1.00 0.00 N ATOM 373 CA GLY A 27 4.908 5.812 -7.939 1.00 0.00 C ATOM 374 C GLY A 27 4.133 4.593 -8.443 1.00 0.00 C ATOM 375 O GLY A 27 4.025 4.376 -9.649 1.00 0.00 O ATOM 0 H GLY A 27 5.719 5.337 -6.066 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.231 6.488 -7.417 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.318 6.363 -8.786 1.00 0.00 H new ATOM 379 N THR A 28 3.614 3.828 -7.494 1.00 0.00 N ATOM 380 CA THR A 28 2.852 2.636 -7.827 1.00 0.00 C ATOM 381 C THR A 28 1.459 2.700 -7.197 1.00 0.00 C ATOM 382 O THR A 28 1.323 3.006 -6.013 1.00 0.00 O ATOM 383 CB THR A 28 3.664 1.417 -7.383 1.00 0.00 C ATOM 384 OG1 THR A 28 4.922 1.584 -8.031 1.00 0.00 O ATOM 385 CG2 THR A 28 3.118 0.109 -7.959 1.00 0.00 C ATOM 0 H THR A 28 3.706 4.010 -6.495 1.00 0.00 H new ATOM 0 HA THR A 28 2.685 2.560 -8.902 1.00 0.00 H new ATOM 0 HB THR A 28 3.668 1.360 -6.295 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.601 1.833 -7.369 1.00 0.00 H new ATOM 0 HG21 THR A 28 3.730 -0.724 -7.613 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.090 -0.034 -7.627 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.145 0.152 -9.048 1.00 0.00 H new ATOM 393 N LYS A 29 0.460 2.408 -8.017 1.00 0.00 N ATOM 394 CA LYS A 29 -0.917 2.428 -7.555 1.00 0.00 C ATOM 395 C LYS A 29 -1.163 1.225 -6.642 1.00 0.00 C ATOM 396 O LYS A 29 -0.497 0.198 -6.770 1.00 0.00 O ATOM 397 CB LYS A 29 -1.879 2.506 -8.742 1.00 0.00 C ATOM 398 CG LYS A 29 -2.057 3.952 -9.209 1.00 0.00 C ATOM 399 CD LYS A 29 -1.997 4.047 -10.735 1.00 0.00 C ATOM 400 CE LYS A 29 -2.865 5.198 -11.247 1.00 0.00 C ATOM 401 NZ LYS A 29 -2.059 6.432 -11.386 1.00 0.00 N ATOM 0 H LYS A 29 0.577 2.156 -8.998 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.106 3.322 -6.961 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.499 1.899 -9.564 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.846 2.090 -8.459 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.013 4.337 -8.854 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.279 4.578 -8.771 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.965 4.195 -11.053 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.335 3.109 -11.175 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.302 4.932 -12.209 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.692 5.372 -10.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.663 7.204 -11.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.662 6.694 -10.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.285 6.267 -12.060 1.00 0.00 H new ATOM 412 N PHE A 30 -2.120 1.391 -5.742 1.00 0.00 N ATOM 413 CA PHE A 30 -2.462 0.331 -4.808 1.00 0.00 C ATOM 414 C PHE A 30 -3.265 -0.772 -5.501 1.00 0.00 C ATOM 415 O PHE A 30 -3.641 -1.759 -4.872 1.00 0.00 O ATOM 416 CB PHE A 30 -3.324 0.961 -3.712 1.00 0.00 C ATOM 417 CG PHE A 30 -3.650 0.014 -2.556 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.740 -0.188 -1.565 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.849 -0.626 -2.518 1.00 0.00 C ATOM 420 CE1 PHE A 30 -3.042 -1.066 -0.491 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.151 -1.505 -1.445 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.241 -1.707 -0.454 1.00 0.00 C ATOM 0 H PHE A 30 -2.670 2.244 -5.639 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.554 -0.116 -4.404 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.809 1.836 -3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.256 1.313 -4.154 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.787 0.320 -1.595 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.572 -0.466 -3.304 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.320 -1.225 0.296 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.103 -2.013 -1.415 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.471 -2.376 0.362 1.00 0.00 H new ATOM 432 N GLU A 31 -3.503 -0.567 -6.788 1.00 0.00 N ATOM 433 CA GLU A 31 -4.254 -1.531 -7.573 1.00 0.00 C ATOM 434 C GLU A 31 -3.318 -2.299 -8.509 1.00 0.00 C ATOM 435 O GLU A 31 -3.662 -3.377 -8.990 1.00 0.00 O ATOM 436 CB GLU A 31 -5.373 -0.846 -8.359 1.00 0.00 C ATOM 437 CG GLU A 31 -6.653 -0.754 -7.525 1.00 0.00 C ATOM 438 CD GLU A 31 -7.613 0.285 -8.107 1.00 0.00 C ATOM 439 OE1 GLU A 31 -7.168 1.263 -8.726 1.00 0.00 O ATOM 440 OE2 GLU A 31 -8.864 0.049 -7.898 1.00 0.00 O ATOM 0 H GLU A 31 -3.189 0.253 -7.307 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.718 -2.243 -6.890 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.055 0.154 -8.655 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.571 -1.402 -9.276 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.141 -1.728 -7.493 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.404 -0.489 -6.498 1.00 0.00 H new ATOM 447 N ASP A 32 -2.152 -1.713 -8.738 1.00 0.00 N ATOM 448 CA ASP A 32 -1.163 -2.328 -9.607 1.00 0.00 C ATOM 449 C ASP A 32 -0.242 -3.220 -8.773 1.00 0.00 C ATOM 450 O ASP A 32 0.664 -3.856 -9.309 1.00 0.00 O ATOM 451 CB ASP A 32 -0.300 -1.269 -10.296 1.00 0.00 C ATOM 452 CG ASP A 32 -1.069 -0.277 -11.171 1.00 0.00 C ATOM 453 OD1 ASP A 32 -2.211 -0.537 -11.579 1.00 0.00 O ATOM 454 OD2 ASP A 32 -0.440 0.817 -11.437 1.00 0.00 O ATOM 0 H ASP A 32 -1.870 -0.819 -8.337 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.692 -2.908 -10.363 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.243 -0.712 -9.533 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.444 -1.773 -10.913 1.00 0.00 H new ATOM 459 N LEU A 33 -0.504 -3.237 -7.474 1.00 0.00 N ATOM 460 CA LEU A 33 0.291 -4.040 -6.561 1.00 0.00 C ATOM 461 C LEU A 33 0.402 -5.465 -7.106 1.00 0.00 C ATOM 462 O LEU A 33 -0.508 -5.995 -7.739 1.00 0.00 O ATOM 463 CB LEU A 33 -0.284 -3.967 -5.144 1.00 0.00 C ATOM 464 CG LEU A 33 -0.041 -2.658 -4.390 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.962 -2.549 -3.173 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.433 -2.510 -4.008 1.00 0.00 C ATOM 0 H LEU A 33 -1.256 -2.707 -7.032 1.00 0.00 H new ATOM 0 HA LEU A 33 1.305 -3.645 -6.490 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.359 -4.137 -5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.138 -4.784 -4.559 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.285 -1.830 -5.055 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.770 -1.610 -2.654 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.002 -2.577 -3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.772 -3.383 -2.497 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.578 -1.571 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.728 -3.341 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.045 -2.512 -4.910 1.00 0.00 H new ATOM 478 N PRO A 34 1.556 -6.082 -6.842 1.00 0.00 N ATOM 479 CA PRO A 34 1.875 -7.431 -7.259 1.00 0.00 C ATOM 480 C PRO A 34 0.605 -8.268 -7.292 1.00 0.00 C ATOM 481 O PRO A 34 0.148 -8.613 -8.381 1.00 0.00 O ATOM 482 CB PRO A 34 2.846 -7.949 -6.201 1.00 0.00 C ATOM 483 CG PRO A 34 3.631 -6.633 -5.864 1.00 0.00 C ATOM 484 CD PRO A 34 2.648 -5.489 -6.100 1.00 0.00 C ATOM 0 HA PRO A 34 2.311 -7.475 -8.257 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.332 -8.359 -5.332 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.498 -8.734 -6.585 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.982 -6.640 -4.832 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.511 -6.529 -6.499 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.301 -5.066 -5.157 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.113 -4.678 -6.661 1.00 0.00 H new ATOM 492 N ASP A 35 0.067 -8.577 -6.121 1.00 0.00 N ATOM 493 CA ASP A 35 -1.145 -9.374 -6.041 1.00 0.00 C ATOM 494 C ASP A 35 -1.156 -10.147 -4.721 1.00 0.00 C ATOM 495 O ASP A 35 -2.149 -10.129 -3.995 1.00 0.00 O ATOM 496 CB ASP A 35 -1.213 -10.389 -7.184 1.00 0.00 C ATOM 497 CG ASP A 35 -2.062 -9.959 -8.382 1.00 0.00 C ATOM 498 OD1 ASP A 35 -3.069 -9.206 -8.094 1.00 0.00 O ATOM 499 OD2 ASP A 35 -1.776 -10.324 -9.532 1.00 0.00 O ATOM 0 H ASP A 35 0.449 -8.290 -5.220 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.998 -8.698 -6.107 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.200 -10.592 -7.530 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.610 -11.326 -6.794 1.00 0.00 H new ATOM 504 N ASP A 36 -0.041 -10.809 -4.450 1.00 0.00 N ATOM 505 CA ASP A 36 0.091 -11.587 -3.230 1.00 0.00 C ATOM 506 C ASP A 36 0.693 -10.708 -2.132 1.00 0.00 C ATOM 507 O ASP A 36 1.255 -11.217 -1.163 1.00 0.00 O ATOM 508 CB ASP A 36 1.018 -12.786 -3.439 1.00 0.00 C ATOM 509 CG ASP A 36 0.446 -14.132 -2.992 1.00 0.00 C ATOM 510 OD1 ASP A 36 -0.744 -14.419 -3.193 1.00 0.00 O ATOM 511 OD2 ASP A 36 1.287 -14.915 -2.406 1.00 0.00 O ATOM 0 H ASP A 36 0.780 -10.823 -5.055 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.900 -11.943 -2.948 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.272 -12.850 -4.497 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.947 -12.606 -2.899 1.00 0.00 H new ATOM 516 N TRP A 37 0.557 -9.404 -2.321 1.00 0.00 N ATOM 517 CA TRP A 37 1.081 -8.450 -1.359 1.00 0.00 C ATOM 518 C TRP A 37 0.104 -8.379 -0.183 1.00 0.00 C ATOM 519 O TRP A 37 -1.110 -8.375 -0.380 1.00 0.00 O ATOM 520 CB TRP A 37 1.327 -7.089 -2.014 1.00 0.00 C ATOM 521 CG TRP A 37 2.016 -6.074 -1.101 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.324 -5.798 -1.013 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.375 -5.205 -0.143 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.572 -4.819 -0.072 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.349 -4.446 0.473 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.016 -5.064 0.191 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.070 -3.495 1.461 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.246 -4.109 1.181 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.723 -3.338 1.811 1.00 0.00 C ATOM 0 H TRP A 37 0.091 -8.986 -3.126 1.00 0.00 H new ATOM 0 HA TRP A 37 2.053 -8.773 -0.986 1.00 0.00 H new ATOM 0 HB2 TRP A 37 1.936 -7.232 -2.906 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.373 -6.678 -2.342 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.088 -6.281 -1.604 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.485 -4.439 0.178 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.763 -5.646 -0.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.851 -2.914 1.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.274 -3.961 1.476 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.439 -2.621 2.567 1.00 0.00 H new ATOM 540 N ALA A 38 0.671 -8.325 1.013 1.00 0.00 N ATOM 541 CA ALA A 38 -0.134 -8.255 2.220 1.00 0.00 C ATOM 542 C ALA A 38 0.583 -7.388 3.257 1.00 0.00 C ATOM 543 O ALA A 38 1.807 -7.266 3.230 1.00 0.00 O ATOM 544 CB ALA A 38 -0.410 -9.670 2.733 1.00 0.00 C ATOM 0 H ALA A 38 1.679 -8.328 1.172 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.098 -7.790 2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.014 -9.617 3.639 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.947 -10.235 1.971 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.534 -10.167 2.955 1.00 0.00 H new ATOM 550 N CYS A 39 -0.209 -6.808 4.147 1.00 0.00 N ATOM 551 CA CYS A 39 0.335 -5.956 5.191 1.00 0.00 C ATOM 552 C CYS A 39 1.566 -6.647 5.781 1.00 0.00 C ATOM 553 O CYS A 39 1.473 -7.564 6.594 1.00 0.00 O ATOM 554 CB CYS A 39 -0.709 -5.637 6.262 1.00 0.00 C ATOM 555 SG CYS A 39 -0.132 -4.514 7.587 1.00 0.00 S ATOM 0 H CYS A 39 -1.224 -6.911 4.167 1.00 0.00 H new ATOM 0 HA CYS A 39 0.627 -4.996 4.766 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.579 -5.190 5.780 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.041 -6.571 6.716 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.338 -3.281 7.231 1.00 0.00 H new ATOM 560 N PRO A 40 2.739 -6.178 5.348 1.00 0.00 N ATOM 561 CA PRO A 40 4.027 -6.681 5.774 1.00 0.00 C ATOM 562 C PRO A 40 4.252 -6.332 7.238 1.00 0.00 C ATOM 563 O PRO A 40 5.279 -6.724 7.791 1.00 0.00 O ATOM 564 CB PRO A 40 5.040 -5.971 4.880 1.00 0.00 C ATOM 565 CG PRO A 40 4.256 -5.319 3.759 1.00 0.00 C ATOM 566 CD PRO A 40 2.885 -5.100 4.393 1.00 0.00 C ATOM 0 HA PRO A 40 4.109 -7.765 5.689 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.598 -5.225 5.446 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.767 -6.679 4.482 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.709 -4.380 3.440 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.198 -5.960 2.879 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.827 -4.128 4.883 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.094 -5.127 3.643 1.00 0.00 H new ATOM 574 N VAL A 41 3.308 -5.614 7.830 1.00 0.00 N ATOM 575 CA VAL A 41 3.427 -5.226 9.225 1.00 0.00 C ATOM 576 C VAL A 41 2.839 -6.328 10.108 1.00 0.00 C ATOM 577 O VAL A 41 3.551 -6.936 10.906 1.00 0.00 O ATOM 578 CB VAL A 41 2.766 -3.865 9.447 1.00 0.00 C ATOM 579 CG1 VAL A 41 3.001 -3.368 10.875 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.259 -2.841 8.422 1.00 0.00 C ATOM 0 H VAL A 41 2.458 -5.291 7.369 1.00 0.00 H new ATOM 0 HA VAL A 41 4.475 -5.112 9.502 1.00 0.00 H new ATOM 0 HB VAL A 41 1.692 -3.988 9.307 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.521 -2.398 11.006 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.578 -4.081 11.583 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.072 -3.270 11.055 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.773 -1.882 8.603 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.339 -2.724 8.515 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.017 -3.187 7.417 1.00 0.00 H new ATOM 590 N CYS A 42 1.544 -6.552 9.936 1.00 0.00 N ATOM 591 CA CYS A 42 0.852 -7.570 10.708 1.00 0.00 C ATOM 592 C CYS A 42 0.594 -8.772 9.796 1.00 0.00 C ATOM 593 O CYS A 42 0.727 -9.918 10.222 1.00 0.00 O ATOM 594 CB CYS A 42 -0.442 -7.032 11.322 1.00 0.00 C ATOM 595 SG CYS A 42 -1.669 -6.418 10.111 1.00 0.00 S ATOM 0 H CYS A 42 0.956 -6.046 9.273 1.00 0.00 H new ATOM 0 HA CYS A 42 1.475 -7.879 11.548 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.902 -7.822 11.915 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.193 -6.222 12.008 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.062 -5.737 9.185 1.00 0.00 H new ATOM 600 N GLY A 43 0.231 -8.468 8.559 1.00 0.00 N ATOM 601 CA GLY A 43 -0.047 -9.509 7.583 1.00 0.00 C ATOM 602 C GLY A 43 -1.358 -9.233 6.845 1.00 0.00 C ATOM 603 O GLY A 43 -1.511 -9.606 5.683 1.00 0.00 O ATOM 0 H GLY A 43 0.123 -7.516 8.210 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.772 -9.569 6.866 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.104 -10.476 8.083 1.00 0.00 H new ATOM 607 N ALA A 44 -2.272 -8.582 7.551 1.00 0.00 N ATOM 608 CA ALA A 44 -3.565 -8.252 6.977 1.00 0.00 C ATOM 609 C ALA A 44 -3.458 -8.259 5.451 1.00 0.00 C ATOM 610 O ALA A 44 -2.572 -7.620 4.884 1.00 0.00 O ATOM 611 CB ALA A 44 -4.037 -6.903 7.523 1.00 0.00 C ATOM 0 H ALA A 44 -2.142 -8.275 8.515 1.00 0.00 H new ATOM 0 HA ALA A 44 -4.311 -8.996 7.258 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -5.007 -6.655 7.092 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.126 -6.960 8.608 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.315 -6.131 7.258 1.00 0.00 H new ATOM 617 N SER A 45 -4.373 -8.987 4.828 1.00 0.00 N ATOM 618 CA SER A 45 -4.392 -9.085 3.378 1.00 0.00 C ATOM 619 C SER A 45 -4.420 -7.686 2.760 1.00 0.00 C ATOM 620 O SER A 45 -4.272 -6.689 3.465 1.00 0.00 O ATOM 621 CB SER A 45 -5.593 -9.902 2.898 1.00 0.00 C ATOM 622 OG SER A 45 -5.210 -11.196 2.440 1.00 0.00 O ATOM 0 H SER A 45 -5.107 -9.515 5.301 1.00 0.00 H new ATOM 0 HA SER A 45 -3.486 -9.599 3.057 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.311 -10.003 3.712 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.097 -9.367 2.093 1.00 0.00 H new ATOM 0 HG SER A 45 -6.005 -11.687 2.144 1.00 0.00 H new ATOM 628 N LYS A 46 -4.611 -7.657 1.449 1.00 0.00 N ATOM 629 CA LYS A 46 -4.660 -6.397 0.728 1.00 0.00 C ATOM 630 C LYS A 46 -6.114 -5.929 0.625 1.00 0.00 C ATOM 631 O LYS A 46 -6.488 -5.263 -0.339 1.00 0.00 O ATOM 632 CB LYS A 46 -3.959 -6.526 -0.626 1.00 0.00 C ATOM 633 CG LYS A 46 -3.693 -5.150 -1.240 1.00 0.00 C ATOM 634 CD LYS A 46 -3.240 -5.278 -2.695 1.00 0.00 C ATOM 635 CE LYS A 46 -1.869 -5.952 -2.786 1.00 0.00 C ATOM 636 NZ LYS A 46 -1.816 -6.865 -3.949 1.00 0.00 N ATOM 0 H LYS A 46 -4.734 -8.486 0.868 1.00 0.00 H new ATOM 0 HA LYS A 46 -4.114 -5.626 1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.017 -7.061 -0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.575 -7.117 -1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.598 -4.544 -1.189 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.929 -4.631 -0.662 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.972 -5.857 -3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.195 -4.290 -3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.090 -5.195 -2.875 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.669 -6.508 -1.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.865 -6.837 -4.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.029 -7.835 -3.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.516 -6.566 -4.657 1.00 0.00 H new ATOM 647 N ASP A 47 -6.893 -6.298 1.631 1.00 0.00 N ATOM 648 CA ASP A 47 -8.297 -5.924 1.666 1.00 0.00 C ATOM 649 C ASP A 47 -8.550 -5.022 2.875 1.00 0.00 C ATOM 650 O ASP A 47 -9.315 -4.063 2.789 1.00 0.00 O ATOM 651 CB ASP A 47 -9.191 -7.158 1.800 1.00 0.00 C ATOM 652 CG ASP A 47 -10.679 -6.860 1.995 1.00 0.00 C ATOM 653 OD1 ASP A 47 -11.357 -6.367 1.081 1.00 0.00 O ATOM 654 OD2 ASP A 47 -11.147 -7.159 3.159 1.00 0.00 O ATOM 0 H ASP A 47 -6.579 -6.852 2.428 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.533 -5.407 0.736 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -9.073 -7.772 0.907 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.841 -7.752 2.644 1.00 0.00 H new ATOM 659 N ALA A 48 -7.894 -5.362 3.975 1.00 0.00 N ATOM 660 CA ALA A 48 -8.039 -4.595 5.200 1.00 0.00 C ATOM 661 C ALA A 48 -7.956 -3.102 4.875 1.00 0.00 C ATOM 662 O ALA A 48 -8.934 -2.373 5.036 1.00 0.00 O ATOM 663 CB ALA A 48 -6.972 -5.033 6.206 1.00 0.00 C ATOM 0 H ALA A 48 -7.261 -6.159 4.043 1.00 0.00 H new ATOM 0 HA ALA A 48 -9.012 -4.780 5.655 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.081 -4.458 7.125 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.093 -6.094 6.426 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.982 -4.860 5.785 1.00 0.00 H new ATOM 669 N PHE A 49 -6.780 -2.692 4.424 1.00 0.00 N ATOM 670 CA PHE A 49 -6.557 -1.299 4.075 1.00 0.00 C ATOM 671 C PHE A 49 -7.811 -0.682 3.454 1.00 0.00 C ATOM 672 O PHE A 49 -8.596 -1.377 2.810 1.00 0.00 O ATOM 673 CB PHE A 49 -5.426 -1.272 3.044 1.00 0.00 C ATOM 674 CG PHE A 49 -4.059 -1.663 3.609 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.257 -0.716 4.165 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.647 -2.958 3.556 1.00 0.00 C ATOM 677 CE1 PHE A 49 -1.988 -1.079 4.690 1.00 0.00 C ATOM 678 CE2 PHE A 49 -2.378 -3.321 4.081 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.576 -2.374 4.637 1.00 0.00 C ATOM 0 H PHE A 49 -5.971 -3.300 4.292 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.307 -0.727 4.969 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.677 -1.948 2.227 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.359 -0.270 2.619 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.585 0.312 4.207 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.284 -3.710 3.115 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -1.351 -0.327 5.131 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.050 -4.349 4.039 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.611 -2.650 5.037 1.00 0.00 H new ATOM 689 N GLU A 50 -7.962 0.617 3.670 1.00 0.00 N ATOM 690 CA GLU A 50 -9.108 1.336 3.140 1.00 0.00 C ATOM 691 C GLU A 50 -8.724 2.781 2.816 1.00 0.00 C ATOM 692 O GLU A 50 -8.267 3.516 3.690 1.00 0.00 O ATOM 693 CB GLU A 50 -10.285 1.286 4.116 1.00 0.00 C ATOM 694 CG GLU A 50 -9.855 1.724 5.517 1.00 0.00 C ATOM 695 CD GLU A 50 -11.070 2.063 6.383 1.00 0.00 C ATOM 696 OE1 GLU A 50 -11.904 2.889 5.984 1.00 0.00 O ATOM 697 OE2 GLU A 50 -11.130 1.434 7.508 1.00 0.00 O ATOM 0 H GLU A 50 -7.309 1.190 4.205 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.423 0.849 2.217 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.086 1.933 3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.687 0.274 4.155 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.278 0.929 5.989 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.201 2.593 5.445 1.00 0.00 H new ATOM 704 N LYS A 51 -8.925 3.145 1.558 1.00 0.00 N ATOM 705 CA LYS A 51 -8.605 4.489 1.108 1.00 0.00 C ATOM 706 C LYS A 51 -9.022 5.495 2.183 1.00 0.00 C ATOM 707 O LYS A 51 -10.190 5.868 2.269 1.00 0.00 O ATOM 708 CB LYS A 51 -9.232 4.759 -0.262 1.00 0.00 C ATOM 709 CG LYS A 51 -10.700 4.328 -0.287 1.00 0.00 C ATOM 710 CD LYS A 51 -11.389 4.806 -1.567 1.00 0.00 C ATOM 711 CE LYS A 51 -12.822 5.261 -1.281 1.00 0.00 C ATOM 712 NZ LYS A 51 -13.759 4.670 -2.262 1.00 0.00 N ATOM 0 H LYS A 51 -9.305 2.533 0.836 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.529 4.598 0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.157 5.821 -0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.678 4.222 -1.032 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.765 3.242 -0.218 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -11.217 4.734 0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.823 5.629 -2.004 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.399 4.001 -2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -13.109 4.966 -0.272 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.880 6.349 -1.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -14.727 4.989 -2.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -13.494 4.972 -3.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.716 3.633 -2.202 1.00 0.00 H new ATOM 723 N GLN A 52 -8.042 5.904 2.976 1.00 0.00 N ATOM 724 CA GLN A 52 -8.292 6.859 4.042 1.00 0.00 C ATOM 725 C GLN A 52 -9.420 6.360 4.948 1.00 0.00 C ATOM 726 O GLN A 52 -10.242 7.148 5.413 1.00 0.00 O ATOM 727 CB GLN A 52 -8.617 8.242 3.474 1.00 0.00 C ATOM 728 CG GLN A 52 -7.494 9.236 3.776 1.00 0.00 C ATOM 729 CD GLN A 52 -7.888 10.182 4.912 1.00 0.00 C ATOM 730 OE1 GLN A 52 -8.598 11.156 4.725 1.00 0.00 O ATOM 731 NE2 GLN A 52 -7.389 9.841 6.097 1.00 0.00 N ATOM 732 OXT GLN A 52 -9.457 5.133 5.184 1.00 0.00 O ATOM 0 H GLN A 52 -7.074 5.591 2.901 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.386 6.952 4.640 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.765 8.171 2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -9.552 8.604 3.901 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.588 8.694 4.047 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -7.264 9.813 2.881 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.801 9.012 6.183 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -7.594 10.408 6.919 1.00 0.00 H new