USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 271 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 9 GLN : amide:sc= -1.68! C(o=-1.7!,f=-6.1!) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.96! C(o=-5.6!,f=-3!) USER MOD Single : A 25 HIS : no HD1:sc= -1.46! C(o=-1.5!,f=-1.5!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0144 USER MOD Single : A 38 MET CE :methyl -119:sc= -0.0276 (180deg=-0.745) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -4.251 -6.233 -4.803 1.00 0.00 N ATOM 14 CA VAL A 2 -5.244 -6.036 -3.709 1.00 0.00 C ATOM 15 C VAL A 2 -5.325 -4.556 -3.328 1.00 0.00 C ATOM 16 O VAL A 2 -4.967 -3.688 -4.099 1.00 0.00 O ATOM 17 CB VAL A 2 -4.716 -6.867 -2.540 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.780 -8.353 -2.898 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.266 -6.476 -2.255 1.00 0.00 C ATOM 0 HA VAL A 2 -6.249 -6.341 -4.002 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.326 -6.680 -1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.403 -8.945 -2.064 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.813 -8.633 -3.105 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.169 -8.541 -3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.887 -7.067 -1.421 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.658 -6.664 -3.140 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.218 -5.417 -2.000 1.00 0.00 H new ATOM 29 N ARG A 3 -5.798 -4.263 -2.147 1.00 0.00 N ATOM 30 CA ARG A 3 -5.918 -2.843 -1.718 1.00 0.00 C ATOM 31 C ARG A 3 -5.687 -2.725 -0.208 1.00 0.00 C ATOM 32 O ARG A 3 -6.382 -3.324 0.589 1.00 0.00 O ATOM 33 CB ARG A 3 -7.357 -2.470 -2.086 1.00 0.00 C ATOM 34 CG ARG A 3 -7.882 -1.354 -1.172 1.00 0.00 C ATOM 35 CD ARG A 3 -6.896 -0.184 -1.153 1.00 0.00 C ATOM 36 NE ARG A 3 -7.302 0.638 0.023 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.911 1.778 -0.156 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.151 1.798 -0.558 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.278 2.898 0.066 1.00 0.00 N ATOM 0 H ARG A 3 -6.107 -4.950 -1.459 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.186 -2.188 -2.190 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.399 -2.145 -3.125 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.998 -3.348 -2.001 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.856 -1.013 -1.523 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.024 -1.737 -0.161 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.869 -0.534 -1.055 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.949 0.393 -2.076 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.104 0.309 0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.645 0.923 -0.732 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.627 2.689 -0.698 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.307 2.882 0.379 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.754 3.789 -0.074 1.00 0.00 H new ATOM 53 N ILE A 4 -4.711 -1.953 0.184 1.00 0.00 N ATOM 54 CA ILE A 4 -4.425 -1.786 1.634 1.00 0.00 C ATOM 55 C ILE A 4 -5.004 -0.457 2.134 1.00 0.00 C ATOM 56 O ILE A 4 -5.093 0.506 1.400 1.00 0.00 O ATOM 57 CB ILE A 4 -2.901 -1.791 1.731 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.391 -3.227 1.598 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.475 -1.225 3.084 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.918 -4.064 2.764 1.00 0.00 C ATOM 0 H ILE A 4 -4.098 -1.429 -0.441 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.872 -2.570 2.245 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.482 -1.178 0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.720 -3.655 0.651 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.301 -3.238 1.591 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.387 -1.228 3.154 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.842 -0.203 3.183 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.892 -1.839 3.883 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.555 -5.088 2.670 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.567 -3.639 3.705 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.008 -4.063 2.750 1.00 0.00 H new ATOM 72 N GLY A 5 -5.410 -0.405 3.373 1.00 0.00 N ATOM 73 CA GLY A 5 -6.005 0.851 3.918 1.00 0.00 C ATOM 74 C GLY A 5 -4.938 1.943 4.058 1.00 0.00 C ATOM 75 O GLY A 5 -4.989 2.944 3.371 1.00 0.00 O ATOM 0 H GLY A 5 -5.356 -1.180 4.034 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.802 1.197 3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.458 0.652 4.889 1.00 0.00 H new ATOM 79 N PRO A 6 -4.010 1.724 4.953 1.00 0.00 N ATOM 80 CA PRO A 6 -2.931 2.718 5.192 1.00 0.00 C ATOM 81 C PRO A 6 -1.883 2.729 4.079 1.00 0.00 C ATOM 82 O PRO A 6 -0.789 3.214 4.269 1.00 0.00 O ATOM 83 CB PRO A 6 -2.302 2.268 6.500 1.00 0.00 C ATOM 84 CG PRO A 6 -2.611 0.806 6.605 1.00 0.00 C ATOM 85 CD PRO A 6 -3.878 0.551 5.822 1.00 0.00 C ATOM 0 HA PRO A 6 -3.327 3.733 5.222 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.226 2.444 6.500 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.715 2.819 7.345 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.789 0.211 6.208 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.740 0.515 7.648 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.808 -0.369 5.241 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.739 0.446 6.482 1.00 0.00 H new ATOM 93 N CYS A 7 -2.198 2.235 2.919 1.00 0.00 N ATOM 94 CA CYS A 7 -1.202 2.268 1.819 1.00 0.00 C ATOM 95 C CYS A 7 -1.459 3.526 0.999 1.00 0.00 C ATOM 96 O CYS A 7 -0.574 4.075 0.374 1.00 0.00 O ATOM 97 CB CYS A 7 -1.464 1.005 1.011 1.00 0.00 C ATOM 98 SG CYS A 7 -0.212 -0.238 1.417 1.00 0.00 S ATOM 0 H CYS A 7 -3.096 1.812 2.685 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.165 2.295 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.460 0.620 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.437 1.230 -0.055 1.00 0.00 H new ATOM 103 N ASP A 8 -2.668 4.014 1.051 1.00 0.00 N ATOM 104 CA ASP A 8 -2.999 5.273 0.340 1.00 0.00 C ATOM 105 C ASP A 8 -2.706 6.424 1.298 1.00 0.00 C ATOM 106 O ASP A 8 -2.384 7.526 0.899 1.00 0.00 O ATOM 107 CB ASP A 8 -4.493 5.188 0.027 1.00 0.00 C ATOM 108 CG ASP A 8 -4.894 6.358 -0.872 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.267 6.528 -1.904 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.822 7.064 -0.513 1.00 0.00 O ATOM 0 H ASP A 8 -3.443 3.589 1.560 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.428 5.425 -0.576 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.719 4.243 -0.466 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.071 5.211 0.951 1.00 0.00 H new ATOM 115 N GLN A 9 -2.792 6.148 2.576 1.00 0.00 N ATOM 116 CA GLN A 9 -2.495 7.186 3.597 1.00 0.00 C ATOM 117 C GLN A 9 -0.979 7.292 3.759 1.00 0.00 C ATOM 118 O GLN A 9 -0.422 8.371 3.798 1.00 0.00 O ATOM 119 CB GLN A 9 -3.145 6.681 4.886 1.00 0.00 C ATOM 120 CG GLN A 9 -4.658 6.568 4.685 1.00 0.00 C ATOM 121 CD GLN A 9 -5.275 7.967 4.653 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.810 8.832 3.936 1.00 0.00 O ATOM 123 NE2 GLN A 9 -6.311 8.228 5.403 1.00 0.00 N ATOM 0 H GLN A 9 -3.058 5.238 2.953 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.872 8.173 3.328 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.730 5.711 5.159 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.927 7.363 5.707 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.874 6.043 3.755 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.100 5.983 5.491 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.701 7.502 6.004 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.731 9.158 5.388 1.00 0.00 H new ATOM 132 N VAL A 10 -0.303 6.173 3.833 1.00 0.00 N ATOM 133 CA VAL A 10 1.183 6.220 3.968 1.00 0.00 C ATOM 134 C VAL A 10 1.821 6.194 2.571 1.00 0.00 C ATOM 135 O VAL A 10 3.005 5.972 2.416 1.00 0.00 O ATOM 136 CB VAL A 10 1.555 4.962 4.761 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.652 3.761 3.816 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.906 5.178 5.447 1.00 0.00 C ATOM 0 H VAL A 10 -0.711 5.239 3.806 1.00 0.00 H new ATOM 0 HA VAL A 10 1.533 7.122 4.469 1.00 0.00 H new ATOM 0 HB VAL A 10 0.787 4.768 5.510 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.917 2.870 4.386 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.691 3.606 3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.417 3.951 3.063 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.174 4.285 6.012 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.669 5.373 4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.838 6.029 6.124 1.00 0.00 H new ATOM 148 N CYS A 11 1.031 6.417 1.558 1.00 0.00 N ATOM 149 CA CYS A 11 1.562 6.408 0.164 1.00 0.00 C ATOM 150 C CYS A 11 2.566 7.551 -0.048 1.00 0.00 C ATOM 151 O CYS A 11 3.629 7.340 -0.595 1.00 0.00 O ATOM 152 CB CYS A 11 0.331 6.615 -0.720 1.00 0.00 C ATOM 153 SG CYS A 11 0.474 5.604 -2.216 1.00 0.00 S ATOM 0 H CYS A 11 0.032 6.607 1.636 1.00 0.00 H new ATOM 0 HA CYS A 11 2.092 5.483 -0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.571 6.344 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.237 7.667 -0.989 1.00 0.00 H new ATOM 158 N PRO A 12 2.192 8.728 0.385 1.00 0.00 N ATOM 159 CA PRO A 12 3.078 9.908 0.223 1.00 0.00 C ATOM 160 C PRO A 12 4.237 9.870 1.224 1.00 0.00 C ATOM 161 O PRO A 12 5.033 10.785 1.296 1.00 0.00 O ATOM 162 CB PRO A 12 2.155 11.090 0.501 1.00 0.00 C ATOM 163 CG PRO A 12 1.062 10.544 1.363 1.00 0.00 C ATOM 164 CD PRO A 12 0.932 9.073 1.056 1.00 0.00 C ATOM 0 HA PRO A 12 3.542 9.955 -0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.689 11.895 1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.756 11.504 -0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.293 10.696 2.417 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.123 11.061 1.165 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.793 8.488 1.965 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.073 8.875 0.415 1.00 0.00 H new ATOM 172 N ARG A 13 4.345 8.822 1.995 1.00 0.00 N ATOM 173 CA ARG A 13 5.462 8.742 2.982 1.00 0.00 C ATOM 174 C ARG A 13 6.732 8.225 2.304 1.00 0.00 C ATOM 175 O ARG A 13 6.770 8.023 1.106 1.00 0.00 O ATOM 176 CB ARG A 13 4.987 7.754 4.049 1.00 0.00 C ATOM 177 CG ARG A 13 4.109 8.482 5.067 1.00 0.00 C ATOM 178 CD ARG A 13 4.995 9.271 6.034 1.00 0.00 C ATOM 179 NE ARG A 13 4.048 10.094 6.836 1.00 0.00 N ATOM 180 CZ ARG A 13 4.506 11.004 7.653 1.00 0.00 C ATOM 181 NH1 ARG A 13 5.525 11.740 7.304 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.943 11.175 8.817 1.00 0.00 N ATOM 0 H ARG A 13 3.713 8.022 1.985 1.00 0.00 H new ATOM 0 HA ARG A 13 5.701 9.716 3.408 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.426 6.943 3.584 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.844 7.303 4.549 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.422 9.156 4.555 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.501 7.764 5.618 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.576 8.604 6.671 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.706 9.898 5.496 1.00 0.00 H new ATOM 0 HE ARG A 13 3.043 9.947 6.747 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.964 11.605 6.393 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.883 12.451 7.942 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.146 10.598 9.088 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.299 11.885 9.456 1.00 0.00 H new ATOM 196 N ILE A 14 7.774 8.015 3.061 1.00 0.00 N ATOM 197 CA ILE A 14 9.046 7.516 2.461 1.00 0.00 C ATOM 198 C ILE A 14 8.799 6.234 1.658 1.00 0.00 C ATOM 199 O ILE A 14 7.676 5.888 1.346 1.00 0.00 O ATOM 200 CB ILE A 14 9.971 7.233 3.645 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.273 6.300 4.640 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.322 8.547 4.342 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.166 6.097 5.864 1.00 0.00 C ATOM 0 H ILE A 14 7.800 8.167 4.069 1.00 0.00 H new ATOM 0 HA ILE A 14 9.478 8.242 1.772 1.00 0.00 H new ATOM 0 HB ILE A 14 10.881 6.755 3.282 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.315 6.724 4.942 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.062 5.340 4.168 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.981 8.346 5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.826 9.209 3.638 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.410 9.024 4.700 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.669 5.433 6.571 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.112 5.654 5.554 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.355 7.059 6.340 1.00 0.00 H new ATOM 215 N VAL A 15 9.846 5.533 1.320 1.00 0.00 N ATOM 216 CA VAL A 15 9.688 4.277 0.531 1.00 0.00 C ATOM 217 C VAL A 15 9.331 3.084 1.431 1.00 0.00 C ATOM 218 O VAL A 15 8.496 2.279 1.069 1.00 0.00 O ATOM 219 CB VAL A 15 11.046 4.053 -0.132 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.102 2.636 -0.706 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.235 5.067 -1.262 1.00 0.00 C ATOM 0 H VAL A 15 10.808 5.776 1.557 1.00 0.00 H new ATOM 0 HA VAL A 15 8.877 4.363 -0.193 1.00 0.00 H new ATOM 0 HB VAL A 15 11.838 4.180 0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.070 2.473 -1.180 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.965 1.912 0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.311 2.511 -1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.204 4.908 -1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.444 4.939 -2.001 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.192 6.077 -0.855 1.00 0.00 H new ATOM 231 N PRO A 16 9.977 2.987 2.569 1.00 0.00 N ATOM 232 CA PRO A 16 9.703 1.855 3.486 1.00 0.00 C ATOM 233 C PRO A 16 8.334 2.022 4.148 1.00 0.00 C ATOM 234 O PRO A 16 7.823 1.117 4.777 1.00 0.00 O ATOM 235 CB PRO A 16 10.833 1.929 4.507 1.00 0.00 C ATOM 236 CG PRO A 16 11.285 3.353 4.487 1.00 0.00 C ATOM 237 CD PRO A 16 10.998 3.898 3.109 1.00 0.00 C ATOM 0 HA PRO A 16 9.670 0.890 2.980 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.487 1.639 5.499 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.647 1.254 4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.760 3.933 5.246 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.349 3.421 4.713 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.633 4.924 3.154 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.894 3.905 2.489 1.00 0.00 H new ATOM 245 N GLU A 17 7.727 3.167 3.998 1.00 0.00 N ATOM 246 CA GLU A 17 6.386 3.381 4.603 1.00 0.00 C ATOM 247 C GLU A 17 5.309 2.824 3.670 1.00 0.00 C ATOM 248 O GLU A 17 4.172 2.640 4.055 1.00 0.00 O ATOM 249 CB GLU A 17 6.250 4.897 4.737 1.00 0.00 C ATOM 250 CG GLU A 17 6.057 5.263 6.208 1.00 0.00 C ATOM 251 CD GLU A 17 7.323 4.914 6.993 1.00 0.00 C ATOM 252 OE1 GLU A 17 7.586 3.734 7.159 1.00 0.00 O ATOM 253 OE2 GLU A 17 8.007 5.832 7.414 1.00 0.00 O ATOM 0 H GLU A 17 8.103 3.963 3.482 1.00 0.00 H new ATOM 0 HA GLU A 17 6.273 2.880 5.564 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.139 5.389 4.342 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.403 5.250 4.149 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.839 6.327 6.303 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.202 4.725 6.618 1.00 0.00 H new ATOM 260 N ARG A 18 5.667 2.553 2.443 1.00 0.00 N ATOM 261 CA ARG A 18 4.674 2.007 1.475 1.00 0.00 C ATOM 262 C ARG A 18 4.971 0.531 1.190 1.00 0.00 C ATOM 263 O ARG A 18 4.092 -0.306 1.223 1.00 0.00 O ATOM 264 CB ARG A 18 4.859 2.845 0.210 1.00 0.00 C ATOM 265 CG ARG A 18 3.561 3.591 -0.105 1.00 0.00 C ATOM 266 CD ARG A 18 3.561 4.022 -1.573 1.00 0.00 C ATOM 267 NE ARG A 18 4.918 4.589 -1.808 1.00 0.00 N ATOM 268 CZ ARG A 18 5.329 4.818 -3.025 1.00 0.00 C ATOM 269 NH1 ARG A 18 5.932 3.877 -3.698 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.138 5.989 -3.569 1.00 0.00 N ATOM 0 H ARG A 18 6.607 2.687 2.069 1.00 0.00 H new ATOM 0 HA ARG A 18 3.653 2.058 1.854 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.674 3.555 0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.134 2.203 -0.627 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.703 2.950 0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.465 4.464 0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.367 3.176 -2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.785 4.762 -1.767 1.00 0.00 H new ATOM 0 HE ARG A 18 5.527 4.799 -1.017 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.082 2.962 -3.273 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.253 4.056 -4.649 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.667 6.725 -3.043 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.459 6.168 -4.520 1.00 0.00 H new ATOM 284 N HIS A 19 6.205 0.207 0.911 1.00 0.00 N ATOM 285 CA HIS A 19 6.558 -1.211 0.626 1.00 0.00 C ATOM 286 C HIS A 19 6.195 -2.095 1.823 1.00 0.00 C ATOM 287 O HIS A 19 5.743 -3.212 1.669 1.00 0.00 O ATOM 288 CB HIS A 19 8.070 -1.196 0.405 1.00 0.00 C ATOM 289 CG HIS A 19 8.369 -0.724 -0.991 1.00 0.00 C ATOM 290 ND1 HIS A 19 8.115 0.463 -1.632 1.00 0.00 N flip ATOM 291 CD2 HIS A 19 9.022 -1.522 -1.918 1.00 0.00 C flip ATOM 292 CE1 HIS A 19 8.600 0.405 -2.935 1.00 0.00 C flip ATOM 293 NE2 HIS A 19 9.137 -0.812 -3.055 1.00 0.00 N flip ATOM 0 H HIS A 19 6.984 0.865 0.868 1.00 0.00 H new ATOM 0 HA HIS A 19 6.022 -1.611 -0.235 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.548 -0.540 1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.480 -2.194 0.558 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.374 -2.530 -1.757 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.552 1.178 -3.688 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.580 -1.161 -3.905 1.00 0.00 H new ATOM 301 N GLU A 20 6.388 -1.601 3.016 1.00 0.00 N ATOM 302 CA GLU A 20 6.054 -2.410 4.223 1.00 0.00 C ATOM 303 C GLU A 20 4.547 -2.364 4.489 1.00 0.00 C ATOM 304 O GLU A 20 3.995 -3.225 5.145 1.00 0.00 O ATOM 305 CB GLU A 20 6.820 -1.744 5.366 1.00 0.00 C ATOM 306 CG GLU A 20 6.392 -2.360 6.699 1.00 0.00 C ATOM 307 CD GLU A 20 5.795 -1.274 7.595 1.00 0.00 C ATOM 308 OE1 GLU A 20 6.361 -0.194 7.642 1.00 0.00 O ATOM 309 OE2 GLU A 20 4.780 -1.540 8.218 1.00 0.00 O ATOM 0 H GLU A 20 6.763 -0.672 3.207 1.00 0.00 H new ATOM 0 HA GLU A 20 6.324 -3.460 4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.893 -1.873 5.222 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.626 -0.671 5.371 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.659 -3.149 6.529 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.249 -2.821 7.190 1.00 0.00 H new ATOM 316 N CYS A 21 3.879 -1.364 3.984 1.00 0.00 N ATOM 317 CA CYS A 21 2.407 -1.259 4.207 1.00 0.00 C ATOM 318 C CYS A 21 1.691 -2.475 3.612 1.00 0.00 C ATOM 319 O CYS A 21 0.763 -3.004 4.191 1.00 0.00 O ATOM 320 CB CYS A 21 1.987 0.016 3.474 1.00 0.00 C ATOM 321 SG CYS A 21 0.182 0.082 3.371 1.00 0.00 S ATOM 0 H CYS A 21 4.288 -0.614 3.426 1.00 0.00 H new ATOM 0 HA CYS A 21 2.153 -1.227 5.266 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.365 0.893 4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.420 0.033 2.474 1.00 0.00 H new ATOM 326 N CYS A 22 2.110 -2.919 2.459 1.00 0.00 N ATOM 327 CA CYS A 22 1.447 -4.097 1.829 1.00 0.00 C ATOM 328 C CYS A 22 1.866 -5.386 2.542 1.00 0.00 C ATOM 329 O CYS A 22 1.038 -6.171 2.959 1.00 0.00 O ATOM 330 CB CYS A 22 1.937 -4.100 0.379 1.00 0.00 C ATOM 331 SG CYS A 22 1.296 -2.640 -0.481 1.00 0.00 S ATOM 0 H CYS A 22 2.882 -2.518 1.926 1.00 0.00 H new ATOM 0 HA CYS A 22 0.360 -4.041 1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.027 -4.101 0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.605 -5.007 -0.126 1.00 0.00 H new ATOM 336 N ARG A 23 3.144 -5.611 2.685 1.00 0.00 N ATOM 337 CA ARG A 23 3.611 -6.851 3.371 1.00 0.00 C ATOM 338 C ARG A 23 3.224 -6.817 4.852 1.00 0.00 C ATOM 339 O ARG A 23 3.302 -7.810 5.547 1.00 0.00 O ATOM 340 CB ARG A 23 5.131 -6.841 3.213 1.00 0.00 C ATOM 341 CG ARG A 23 5.535 -7.793 2.087 1.00 0.00 C ATOM 342 CD ARG A 23 6.829 -8.514 2.466 1.00 0.00 C ATOM 343 NE ARG A 23 7.893 -7.831 1.681 1.00 0.00 N ATOM 344 CZ ARG A 23 9.013 -7.490 2.260 1.00 0.00 C ATOM 345 NH1 ARG A 23 9.011 -6.591 3.205 1.00 0.00 N ATOM 346 NH2 ARG A 23 10.133 -8.048 1.891 1.00 0.00 N ATOM 0 H ARG A 23 3.885 -4.991 2.357 1.00 0.00 H new ATOM 0 HA ARG A 23 3.163 -7.750 2.948 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.477 -5.831 2.991 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.606 -7.143 4.146 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.741 -8.518 1.908 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.674 -7.237 1.160 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.021 -8.444 3.537 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.776 -9.575 2.221 1.00 0.00 H new ATOM 0 HE ARG A 23 7.748 -7.629 0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.135 -6.154 3.492 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.886 -6.325 3.657 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.134 -8.750 1.151 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.008 -7.782 2.343 1.00 0.00 H new ATOM 360 N ALA A 24 2.809 -5.681 5.341 1.00 0.00 N ATOM 361 CA ALA A 24 2.420 -5.585 6.778 1.00 0.00 C ATOM 362 C ALA A 24 0.945 -5.956 6.955 1.00 0.00 C ATOM 363 O ALA A 24 0.494 -6.238 8.047 1.00 0.00 O ATOM 364 CB ALA A 24 2.655 -4.122 7.154 1.00 0.00 C ATOM 0 H ALA A 24 2.722 -4.815 4.809 1.00 0.00 H new ATOM 0 HA ALA A 24 2.994 -6.265 7.407 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.391 -3.968 8.200 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.705 -3.872 7.004 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.036 -3.481 6.526 1.00 0.00 H new ATOM 370 N HIS A 25 0.190 -5.956 5.890 1.00 0.00 N ATOM 371 CA HIS A 25 -1.254 -6.307 6.003 1.00 0.00 C ATOM 372 C HIS A 25 -1.490 -7.741 5.515 1.00 0.00 C ATOM 373 O HIS A 25 -2.507 -8.343 5.799 1.00 0.00 O ATOM 374 CB HIS A 25 -1.977 -5.305 5.102 1.00 0.00 C ATOM 375 CG HIS A 25 -2.711 -4.305 5.954 1.00 0.00 C ATOM 376 ND1 HIS A 25 -2.075 -3.217 6.531 1.00 0.00 N ATOM 377 CD2 HIS A 25 -4.027 -4.215 6.333 1.00 0.00 C ATOM 378 CE1 HIS A 25 -3.000 -2.526 7.221 1.00 0.00 C ATOM 379 NE2 HIS A 25 -4.207 -3.090 7.133 1.00 0.00 N ATOM 0 H HIS A 25 0.510 -5.729 4.949 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.612 -6.260 7.032 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.260 -4.795 4.459 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.677 -5.826 4.449 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.804 -4.911 6.053 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.792 -1.625 7.778 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.075 -2.766 7.560 1.00 0.00 H new ATOM 387 N GLY A 26 -0.558 -8.292 4.787 1.00 0.00 N ATOM 388 CA GLY A 26 -0.730 -9.685 4.286 1.00 0.00 C ATOM 389 C GLY A 26 -0.846 -9.673 2.760 1.00 0.00 C ATOM 390 O GLY A 26 -1.554 -10.471 2.177 1.00 0.00 O ATOM 0 H GLY A 26 0.315 -7.838 4.517 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.117 -10.299 4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.622 -10.132 4.725 1.00 0.00 H new ATOM 394 N ARG A 27 -0.158 -8.777 2.110 1.00 0.00 N ATOM 395 CA ARG A 27 -0.231 -8.716 0.622 1.00 0.00 C ATOM 396 C ARG A 27 1.030 -9.327 0.003 1.00 0.00 C ATOM 397 O ARG A 27 1.755 -10.060 0.646 1.00 0.00 O ATOM 398 CB ARG A 27 -0.322 -7.224 0.294 1.00 0.00 C ATOM 399 CG ARG A 27 -1.613 -6.634 0.873 1.00 0.00 C ATOM 400 CD ARG A 27 -2.771 -7.614 0.670 1.00 0.00 C ATOM 401 NE ARG A 27 -3.972 -6.905 1.187 1.00 0.00 N ATOM 402 CZ ARG A 27 -5.165 -7.363 0.920 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.325 -8.614 0.589 1.00 0.00 N ATOM 404 NH2 ARG A 27 -6.198 -6.567 0.983 1.00 0.00 N ATOM 0 H ARG A 27 0.452 -8.084 2.544 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.079 -9.275 0.226 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.542 -6.701 0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.300 -7.079 -0.786 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.483 -6.426 1.935 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.839 -5.685 0.387 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.888 -7.873 -0.382 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.599 -8.545 1.210 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.864 -6.061 1.750 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.518 -9.235 0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.257 -8.971 0.381 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.073 -5.588 1.241 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.130 -6.924 0.775 1.00 0.00 H new ATOM 418 N SER A 28 1.294 -9.031 -1.240 1.00 0.00 N ATOM 419 CA SER A 28 2.506 -9.597 -1.901 1.00 0.00 C ATOM 420 C SER A 28 3.554 -8.499 -2.113 1.00 0.00 C ATOM 421 O SER A 28 4.739 -8.723 -1.966 1.00 0.00 O ATOM 422 CB SER A 28 2.013 -10.133 -3.244 1.00 0.00 C ATOM 423 OG SER A 28 0.628 -10.436 -3.148 1.00 0.00 O ATOM 0 H SER A 28 0.724 -8.422 -1.827 1.00 0.00 H new ATOM 0 HA SER A 28 2.977 -10.375 -1.301 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.182 -9.395 -4.028 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.574 -11.026 -3.521 1.00 0.00 H new ATOM 0 HG SER A 28 0.308 -10.779 -4.008 1.00 0.00 H new ATOM 429 N GLY A 29 3.126 -7.315 -2.458 1.00 0.00 N ATOM 430 CA GLY A 29 4.097 -6.207 -2.679 1.00 0.00 C ATOM 431 C GLY A 29 3.339 -4.922 -3.017 1.00 0.00 C ATOM 432 O GLY A 29 2.157 -4.943 -3.300 1.00 0.00 O ATOM 0 H GLY A 29 2.146 -7.068 -2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.705 -6.059 -1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.779 -6.463 -3.490 1.00 0.00 H new ATOM 436 N TYR A 30 4.009 -3.801 -2.990 1.00 0.00 N ATOM 437 CA TYR A 30 3.326 -2.514 -3.310 1.00 0.00 C ATOM 438 C TYR A 30 2.972 -2.458 -4.799 1.00 0.00 C ATOM 439 O TYR A 30 3.687 -2.972 -5.635 1.00 0.00 O ATOM 440 CB TYR A 30 4.345 -1.428 -2.956 1.00 0.00 C ATOM 441 CG TYR A 30 5.436 -1.391 -4.001 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.526 -2.266 -3.909 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.358 -0.480 -5.063 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.535 -2.232 -4.878 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.369 -0.447 -6.031 1.00 0.00 C ATOM 446 CZ TYR A 30 7.457 -1.322 -5.939 1.00 0.00 C ATOM 447 OH TYR A 30 8.452 -1.289 -6.894 1.00 0.00 O ATOM 0 H TYR A 30 5.000 -3.721 -2.760 1.00 0.00 H new ATOM 0 HA TYR A 30 2.393 -2.392 -2.760 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.851 -0.458 -2.898 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.775 -1.626 -1.974 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.588 -2.967 -3.090 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.519 0.196 -5.135 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.374 -2.908 -4.807 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.309 0.255 -6.850 1.00 0.00 H new ATOM 0 HH TYR A 30 8.243 -0.601 -7.560 1.00 0.00 H new ATOM 457 N ALA A 31 1.876 -1.834 -5.137 1.00 0.00 N ATOM 458 CA ALA A 31 1.485 -1.747 -6.573 1.00 0.00 C ATOM 459 C ALA A 31 1.396 -0.292 -7.018 1.00 0.00 C ATOM 460 O ALA A 31 2.149 0.163 -7.855 1.00 0.00 O ATOM 461 CB ALA A 31 0.100 -2.386 -6.664 1.00 0.00 C ATOM 0 H ALA A 31 1.237 -1.382 -4.483 1.00 0.00 H new ATOM 0 HA ALA A 31 2.216 -2.245 -7.210 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.248 -2.355 -7.697 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.155 -3.422 -6.330 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.596 -1.837 -6.030 1.00 0.00 H new ATOM 467 N TYR A 32 0.455 0.434 -6.485 1.00 0.00 N ATOM 468 CA TYR A 32 0.292 1.853 -6.905 1.00 0.00 C ATOM 469 C TYR A 32 -0.846 2.515 -6.122 1.00 0.00 C ATOM 470 O TYR A 32 -1.670 1.852 -5.529 1.00 0.00 O ATOM 471 CB TYR A 32 -0.063 1.767 -8.392 1.00 0.00 C ATOM 472 CG TYR A 32 -1.008 0.602 -8.621 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.373 0.746 -8.349 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.516 -0.620 -9.102 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.246 -0.326 -8.557 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.391 -1.692 -9.311 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.757 -1.545 -9.039 1.00 0.00 C ATOM 478 OH TYR A 32 -3.618 -2.603 -9.245 1.00 0.00 O ATOM 0 H TYR A 32 -0.206 0.108 -5.780 1.00 0.00 H new ATOM 0 HA TYR A 32 1.186 2.449 -6.721 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.529 2.696 -8.720 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.842 1.637 -8.986 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.753 1.686 -7.978 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.537 -0.734 -9.311 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.299 -0.213 -8.345 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.013 -2.633 -9.682 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.115 -3.373 -9.583 1.00 0.00 H new ATOM 488 N CYS A 33 -0.902 3.818 -6.125 1.00 0.00 N ATOM 489 CA CYS A 33 -1.995 4.517 -5.389 1.00 0.00 C ATOM 490 C CYS A 33 -3.044 5.032 -6.379 1.00 0.00 C ATOM 491 O CYS A 33 -2.771 5.885 -7.199 1.00 0.00 O ATOM 492 CB CYS A 33 -1.311 5.680 -4.668 1.00 0.00 C ATOM 493 SG CYS A 33 -1.429 5.431 -2.877 1.00 0.00 S ATOM 0 H CYS A 33 -0.240 4.429 -6.604 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.513 3.860 -4.690 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.265 5.745 -4.969 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.782 6.623 -4.947 1.00 0.00 H new ATOM 498 N SER A 34 -4.238 4.511 -6.315 1.00 0.00 N ATOM 499 CA SER A 34 -5.300 4.963 -7.260 1.00 0.00 C ATOM 500 C SER A 34 -6.671 4.968 -6.575 1.00 0.00 C ATOM 501 O SER A 34 -6.887 4.292 -5.588 1.00 0.00 O ATOM 502 CB SER A 34 -5.276 3.937 -8.394 1.00 0.00 C ATOM 503 OG SER A 34 -6.531 3.945 -9.061 1.00 0.00 O ATOM 0 H SER A 34 -4.525 3.793 -5.650 1.00 0.00 H new ATOM 0 HA SER A 34 -5.125 5.979 -7.615 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.476 4.173 -9.096 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.069 2.943 -7.997 1.00 0.00 H new ATOM 0 HG SER A 34 -6.518 3.290 -9.790 1.00 0.00 H new ATOM 509 N GLY A 35 -7.600 5.723 -7.099 1.00 0.00 N ATOM 510 CA GLY A 35 -8.959 5.773 -6.490 1.00 0.00 C ATOM 511 C GLY A 35 -8.859 6.215 -5.029 1.00 0.00 C ATOM 512 O GLY A 35 -9.343 5.551 -4.136 1.00 0.00 O ATOM 0 H GLY A 35 -7.475 6.308 -7.925 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.591 6.466 -7.046 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.431 4.792 -6.551 1.00 0.00 H new ATOM 516 N GLY A 36 -8.233 7.334 -4.779 1.00 0.00 N ATOM 517 CA GLY A 36 -8.102 7.817 -3.375 1.00 0.00 C ATOM 518 C GLY A 36 -7.733 6.644 -2.466 1.00 0.00 C ATOM 519 O GLY A 36 -8.031 6.640 -1.288 1.00 0.00 O ATOM 0 H GLY A 36 -7.807 7.933 -5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.338 8.592 -3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.038 8.267 -3.045 1.00 0.00 H new ATOM 523 N GLY A 37 -7.087 5.648 -3.007 1.00 0.00 N ATOM 524 CA GLY A 37 -6.698 4.472 -2.179 1.00 0.00 C ATOM 525 C GLY A 37 -5.371 3.914 -2.690 1.00 0.00 C ATOM 526 O GLY A 37 -4.573 4.621 -3.274 1.00 0.00 O ATOM 0 H GLY A 37 -6.811 5.598 -3.988 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.605 4.764 -1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.472 3.706 -2.228 1.00 0.00 H new ATOM 530 N MET A 38 -5.125 2.651 -2.478 1.00 0.00 N ATOM 531 CA MET A 38 -3.847 2.054 -2.957 1.00 0.00 C ATOM 532 C MET A 38 -4.038 0.569 -3.267 1.00 0.00 C ATOM 533 O MET A 38 -5.058 -0.014 -2.962 1.00 0.00 O ATOM 534 CB MET A 38 -2.865 2.235 -1.800 1.00 0.00 C ATOM 535 CG MET A 38 -1.463 2.499 -2.356 1.00 0.00 C ATOM 536 SD MET A 38 -0.514 0.957 -2.365 1.00 0.00 S ATOM 537 CE MET A 38 1.011 1.632 -3.068 1.00 0.00 C ATOM 0 H MET A 38 -5.752 2.008 -1.995 1.00 0.00 H new ATOM 0 HA MET A 38 -3.491 2.527 -3.873 1.00 0.00 H new ATOM 0 HB2 MET A 38 -3.180 3.066 -1.169 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.857 1.343 -1.173 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.531 2.902 -3.367 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.955 3.247 -1.748 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.226 1.136 -4.014 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.891 2.702 -3.238 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.836 1.465 -2.375 1.00 0.00 H new ATOM 547 N TYR A 39 -3.060 -0.045 -3.873 1.00 0.00 N ATOM 548 CA TYR A 39 -3.182 -1.490 -4.204 1.00 0.00 C ATOM 549 C TYR A 39 -1.832 -2.185 -4.037 1.00 0.00 C ATOM 550 O TYR A 39 -0.792 -1.614 -4.305 1.00 0.00 O ATOM 551 CB TYR A 39 -3.632 -1.525 -5.664 1.00 0.00 C ATOM 552 CG TYR A 39 -4.973 -0.843 -5.784 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.041 0.547 -5.930 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.147 -1.601 -5.743 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.285 1.180 -6.036 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.392 -0.970 -5.848 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.461 0.421 -5.995 1.00 0.00 C ATOM 558 OH TYR A 39 -8.688 1.043 -6.099 1.00 0.00 O ATOM 0 H TYR A 39 -2.182 0.392 -4.153 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.885 -2.007 -3.551 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.898 -1.025 -6.296 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.702 -2.556 -6.011 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.133 1.132 -5.961 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.093 -2.674 -5.630 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.338 2.253 -6.149 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.299 -1.556 -5.816 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.400 0.371 -6.053 1.00 0.00 H new ATOM 568 N CYS A 40 -1.839 -3.413 -3.597 1.00 0.00 N ATOM 569 CA CYS A 40 -0.551 -4.145 -3.413 1.00 0.00 C ATOM 570 C CYS A 40 -0.508 -5.374 -4.324 1.00 0.00 C ATOM 571 O CYS A 40 -1.329 -6.263 -4.223 1.00 0.00 O ATOM 572 CB CYS A 40 -0.532 -4.566 -1.943 1.00 0.00 C ATOM 573 SG CYS A 40 -0.630 -3.097 -0.888 1.00 0.00 S ATOM 0 H CYS A 40 -2.678 -3.941 -3.357 1.00 0.00 H new ATOM 0 HA CYS A 40 0.311 -3.528 -3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.369 -5.232 -1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.380 -5.122 -1.725 1.00 0.00 H new