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= 0 X(o=0,f=-0.0068) USER MOD Single : A 19 HIS : no HE2:sc= -1.47 K(o=-1.5,f=-3.5!) USER MOD Single : A 25 HIS : no HD1:sc= -5.27 K(o=-5.3,f=-3.4) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0268 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 -96:sc= 1.23 USER MOD Single : A 38 MET CE :methyl -144:sc= -3.39! (180deg=-6.52!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -4.543 -5.974 -5.293 1.00 0.00 N ATOM 14 CA VAL A 2 -5.268 -5.893 -3.991 1.00 0.00 C ATOM 15 C VAL A 2 -5.382 -4.434 -3.536 1.00 0.00 C ATOM 16 O VAL A 2 -5.049 -3.518 -4.262 1.00 0.00 O ATOM 17 CB VAL A 2 -4.428 -6.707 -3.001 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.745 -8.194 -3.168 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.937 -6.473 -3.264 1.00 0.00 C ATOM 0 HA VAL A 2 -6.284 -6.281 -4.066 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.667 -6.391 -1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.148 -8.774 -2.464 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.804 -8.364 -2.973 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.509 -8.504 -4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.347 -7.055 -2.556 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.694 -6.783 -4.280 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.708 -5.414 -3.143 1.00 0.00 H new ATOM 29 N ARG A 3 -5.863 -4.213 -2.341 1.00 0.00 N ATOM 30 CA ARG A 3 -6.023 -2.820 -1.839 1.00 0.00 C ATOM 31 C ARG A 3 -5.782 -2.773 -0.327 1.00 0.00 C ATOM 32 O ARG A 3 -6.433 -3.455 0.439 1.00 0.00 O ATOM 33 CB ARG A 3 -7.481 -2.482 -2.172 1.00 0.00 C ATOM 34 CG ARG A 3 -8.044 -1.451 -1.182 1.00 0.00 C ATOM 35 CD ARG A 3 -7.103 -0.248 -1.079 1.00 0.00 C ATOM 36 NE ARG A 3 -7.469 0.412 0.208 1.00 0.00 N ATOM 37 CZ ARG A 3 -8.020 1.594 0.200 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.154 1.781 -0.418 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.439 2.591 0.810 1.00 0.00 N ATOM 0 H ARG A 3 -6.153 -4.942 -1.689 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.318 -2.117 -2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.545 -2.090 -3.187 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.085 -3.389 -2.142 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.031 -1.123 -1.509 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.169 -1.909 -0.201 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.059 -0.561 -1.080 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.234 0.430 -1.923 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.288 -0.061 1.094 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.609 1.003 -0.895 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.585 2.705 -0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.553 2.446 1.294 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.871 3.515 0.803 1.00 0.00 H new ATOM 53 N ILE A 4 -4.850 -1.968 0.102 1.00 0.00 N ATOM 54 CA ILE A 4 -4.560 -1.868 1.559 1.00 0.00 C ATOM 55 C ILE A 4 -5.147 -0.569 2.123 1.00 0.00 C ATOM 56 O ILE A 4 -5.292 0.414 1.424 1.00 0.00 O ATOM 57 CB ILE A 4 -3.035 -1.869 1.651 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.523 -3.302 1.508 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.602 -1.312 3.006 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.065 -4.153 2.658 1.00 0.00 C ATOM 0 H ILE A 4 -4.275 -1.374 -0.496 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.000 -2.683 2.134 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.623 -1.248 0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.839 -3.719 0.552 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.433 -3.313 1.515 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.514 -1.314 3.069 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.970 -0.292 3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.013 -1.932 3.803 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.701 -5.175 2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.727 -3.739 3.608 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.155 -4.152 2.629 1.00 0.00 H new ATOM 72 N GLY A 5 -5.498 -0.564 3.380 1.00 0.00 N ATOM 73 CA GLY A 5 -6.093 0.660 3.989 1.00 0.00 C ATOM 74 C GLY A 5 -5.043 1.770 4.112 1.00 0.00 C ATOM 75 O GLY A 5 -5.128 2.774 3.434 1.00 0.00 O ATOM 0 H GLY A 5 -5.398 -1.357 4.013 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.927 1.007 3.379 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.496 0.423 4.974 1.00 0.00 H new ATOM 79 N PRO A 6 -4.092 1.561 4.987 1.00 0.00 N ATOM 80 CA PRO A 6 -3.026 2.571 5.209 1.00 0.00 C ATOM 81 C PRO A 6 -1.995 2.602 4.080 1.00 0.00 C ATOM 82 O PRO A 6 -0.894 3.074 4.265 1.00 0.00 O ATOM 83 CB PRO A 6 -2.371 2.129 6.506 1.00 0.00 C ATOM 84 CG PRO A 6 -2.656 0.662 6.616 1.00 0.00 C ATOM 85 CD PRO A 6 -3.924 0.384 5.844 1.00 0.00 C ATOM 0 HA PRO A 6 -3.437 3.580 5.245 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.298 2.321 6.489 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.779 2.673 7.358 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.827 0.080 6.213 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.772 0.372 7.660 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.838 -0.529 5.254 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.776 0.253 6.512 1.00 0.00 H new ATOM 93 N CYS A 7 -2.332 2.141 2.914 1.00 0.00 N ATOM 94 CA CYS A 7 -1.351 2.197 1.800 1.00 0.00 C ATOM 95 C CYS A 7 -1.615 3.477 1.016 1.00 0.00 C ATOM 96 O CYS A 7 -0.718 4.091 0.475 1.00 0.00 O ATOM 97 CB CYS A 7 -1.625 0.952 0.965 1.00 0.00 C ATOM 98 SG CYS A 7 -0.361 -0.296 1.317 1.00 0.00 S ATOM 0 H CYS A 7 -3.237 1.730 2.683 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.309 2.212 2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.615 0.558 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.619 1.203 -0.096 1.00 0.00 H new ATOM 103 N ASP A 8 -2.846 3.911 1.007 1.00 0.00 N ATOM 104 CA ASP A 8 -3.182 5.185 0.322 1.00 0.00 C ATOM 105 C ASP A 8 -2.864 6.324 1.289 1.00 0.00 C ATOM 106 O ASP A 8 -2.584 7.439 0.896 1.00 0.00 O ATOM 107 CB ASP A 8 -4.685 5.111 0.038 1.00 0.00 C ATOM 108 CG ASP A 8 -5.166 6.451 -0.523 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.589 6.905 -1.497 1.00 0.00 O ATOM 110 OD2 ASP A 8 -6.105 7.000 0.032 1.00 0.00 O ATOM 0 H ASP A 8 -3.633 3.435 1.447 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.626 5.348 -0.601 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.892 4.312 -0.673 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.227 4.872 0.953 1.00 0.00 H new ATOM 115 N GLN A 9 -2.883 6.024 2.564 1.00 0.00 N ATOM 116 CA GLN A 9 -2.559 7.052 3.590 1.00 0.00 C ATOM 117 C GLN A 9 -1.040 7.148 3.730 1.00 0.00 C ATOM 118 O GLN A 9 -0.473 8.223 3.738 1.00 0.00 O ATOM 119 CB GLN A 9 -3.191 6.540 4.885 1.00 0.00 C ATOM 120 CG GLN A 9 -3.492 7.720 5.811 1.00 0.00 C ATOM 121 CD GLN A 9 -3.044 7.382 7.233 1.00 0.00 C ATOM 122 OE1 GLN A 9 -1.865 7.248 7.495 1.00 0.00 O ATOM 123 NE2 GLN A 9 -3.940 7.238 8.171 1.00 0.00 N ATOM 0 H GLN A 9 -3.111 5.102 2.937 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.933 8.043 3.334 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.109 5.996 4.663 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.517 5.840 5.379 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.976 8.613 5.459 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.559 7.943 5.798 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.930 7.350 7.952 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.650 7.013 9.123 1.00 0.00 H new ATOM 132 N VAL A 10 -0.370 6.026 3.822 1.00 0.00 N ATOM 133 CA VAL A 10 1.119 6.062 3.938 1.00 0.00 C ATOM 134 C VAL A 10 1.740 6.006 2.535 1.00 0.00 C ATOM 135 O VAL A 10 2.915 5.752 2.368 1.00 0.00 O ATOM 136 CB VAL A 10 1.487 4.814 4.748 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.554 3.595 3.821 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.851 5.023 5.411 1.00 0.00 C ATOM 0 H VAL A 10 -0.786 5.095 3.822 1.00 0.00 H new ATOM 0 HA VAL A 10 1.484 6.970 4.418 1.00 0.00 H new ATOM 0 HB VAL A 10 0.729 4.644 5.512 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.816 2.710 4.402 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.584 3.444 3.348 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.310 3.762 3.054 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.115 4.137 5.988 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.606 5.195 4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.805 5.887 6.074 1.00 0.00 H new ATOM 148 N CYS A 11 0.941 6.237 1.532 1.00 0.00 N ATOM 149 CA CYS A 11 1.442 6.198 0.127 1.00 0.00 C ATOM 150 C CYS A 11 2.482 7.300 -0.120 1.00 0.00 C ATOM 151 O CYS A 11 3.499 7.058 -0.738 1.00 0.00 O ATOM 152 CB CYS A 11 0.197 6.448 -0.726 1.00 0.00 C ATOM 153 SG CYS A 11 0.319 5.536 -2.285 1.00 0.00 S ATOM 0 H CYS A 11 -0.051 6.454 1.626 1.00 0.00 H new ATOM 0 HA CYS A 11 1.934 5.253 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.695 6.136 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.092 7.514 -0.926 1.00 0.00 H new ATOM 158 N PRO A 12 2.191 8.483 0.361 1.00 0.00 N ATOM 159 CA PRO A 12 3.119 9.623 0.171 1.00 0.00 C ATOM 160 C PRO A 12 4.301 9.541 1.144 1.00 0.00 C ATOM 161 O PRO A 12 5.087 10.462 1.254 1.00 0.00 O ATOM 162 CB PRO A 12 2.252 10.842 0.471 1.00 0.00 C ATOM 163 CG PRO A 12 1.162 10.345 1.368 1.00 0.00 C ATOM 164 CD PRO A 12 0.992 8.867 1.115 1.00 0.00 C ATOM 0 HA PRO A 12 3.559 9.648 -0.826 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.832 11.627 0.956 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.843 11.268 -0.445 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.415 10.527 2.413 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.231 10.876 1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.915 8.311 2.049 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.084 8.663 0.547 1.00 0.00 H new ATOM 172 N ARG A 13 4.437 8.452 1.850 1.00 0.00 N ATOM 173 CA ARG A 13 5.573 8.325 2.808 1.00 0.00 C ATOM 174 C ARG A 13 6.824 7.819 2.082 1.00 0.00 C ATOM 175 O ARG A 13 6.805 7.567 0.893 1.00 0.00 O ATOM 176 CB ARG A 13 5.107 7.305 3.847 1.00 0.00 C ATOM 177 CG ARG A 13 4.081 7.957 4.776 1.00 0.00 C ATOM 178 CD ARG A 13 4.743 9.104 5.542 1.00 0.00 C ATOM 179 NE ARG A 13 4.790 8.644 6.957 1.00 0.00 N ATOM 180 CZ ARG A 13 5.241 9.441 7.886 1.00 0.00 C ATOM 181 NH1 ARG A 13 5.340 10.721 7.656 1.00 0.00 N ATOM 182 NH2 ARG A 13 5.594 8.956 9.046 1.00 0.00 N ATOM 0 H ARG A 13 3.813 7.646 1.806 1.00 0.00 H new ATOM 0 HA ARG A 13 5.835 9.279 3.265 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.667 6.440 3.351 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.958 6.943 4.424 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.237 8.332 4.197 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.686 7.219 5.474 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.743 9.309 5.160 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.170 10.026 5.445 1.00 0.00 H new ATOM 0 HE ARG A 13 4.470 7.707 7.200 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.065 11.099 6.750 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.693 11.344 8.383 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.517 7.955 9.225 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.947 9.578 9.773 1.00 0.00 H new ATOM 196 N ILE A 14 7.912 7.672 2.787 1.00 0.00 N ATOM 197 CA ILE A 14 9.165 7.187 2.136 1.00 0.00 C ATOM 198 C ILE A 14 8.914 5.870 1.399 1.00 0.00 C ATOM 199 O ILE A 14 7.787 5.467 1.187 1.00 0.00 O ATOM 200 CB ILE A 14 10.158 6.970 3.278 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.545 6.033 4.323 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.489 8.312 3.926 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.476 5.940 5.534 1.00 0.00 C ATOM 0 H ILE A 14 7.989 7.866 3.785 1.00 0.00 H new ATOM 0 HA ILE A 14 9.537 7.899 1.399 1.00 0.00 H new ATOM 0 HB ILE A 14 11.070 6.522 2.884 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.567 6.404 4.630 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.390 5.043 3.893 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.197 8.158 4.740 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.930 8.976 3.183 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.577 8.761 4.318 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.040 5.273 6.278 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.444 5.550 5.220 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.608 6.931 5.968 1.00 0.00 H new ATOM 215 N VAL A 15 9.962 5.199 1.009 1.00 0.00 N ATOM 216 CA VAL A 15 9.798 3.906 0.284 1.00 0.00 C ATOM 217 C VAL A 15 9.482 2.760 1.256 1.00 0.00 C ATOM 218 O VAL A 15 8.615 1.956 0.983 1.00 0.00 O ATOM 219 CB VAL A 15 11.137 3.655 -0.405 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.176 2.212 -0.912 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.293 4.616 -1.584 1.00 0.00 C ATOM 0 H VAL A 15 10.928 5.490 1.161 1.00 0.00 H new ATOM 0 HA VAL A 15 8.970 3.952 -0.424 1.00 0.00 H new ATOM 0 HB VAL A 15 11.951 3.818 0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.130 2.025 -1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.062 1.528 -0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.364 2.053 -1.621 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.249 4.437 -2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.483 4.454 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.258 5.644 -1.223 1.00 0.00 H new ATOM 231 N PRO A 16 10.198 2.704 2.352 1.00 0.00 N ATOM 232 CA PRO A 16 9.968 1.619 3.336 1.00 0.00 C ATOM 233 C PRO A 16 8.634 1.829 4.053 1.00 0.00 C ATOM 234 O PRO A 16 8.188 0.993 4.815 1.00 0.00 O ATOM 235 CB PRO A 16 11.147 1.740 4.296 1.00 0.00 C ATOM 236 CG PRO A 16 11.595 3.160 4.185 1.00 0.00 C ATOM 237 CD PRO A 16 11.263 3.621 2.787 1.00 0.00 C ATOM 0 HA PRO A 16 9.910 0.630 2.882 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.851 1.499 5.317 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.948 1.052 4.026 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.092 3.782 4.925 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.665 3.242 4.374 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.925 4.657 2.778 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.132 3.563 2.131 1.00 0.00 H new ATOM 245 N GLU A 17 7.985 2.930 3.799 1.00 0.00 N ATOM 246 CA GLU A 17 6.671 3.189 4.447 1.00 0.00 C ATOM 247 C GLU A 17 5.557 2.586 3.591 1.00 0.00 C ATOM 248 O GLU A 17 4.473 2.307 4.063 1.00 0.00 O ATOM 249 CB GLU A 17 6.547 4.711 4.501 1.00 0.00 C ATOM 250 CG GLU A 17 6.927 5.205 5.897 1.00 0.00 C ATOM 251 CD GLU A 17 5.988 4.581 6.932 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.158 3.778 6.541 1.00 0.00 O ATOM 253 OE2 GLU A 17 6.116 4.918 8.098 1.00 0.00 O ATOM 0 H GLU A 17 8.309 3.663 3.169 1.00 0.00 H new ATOM 0 HA GLU A 17 6.595 2.747 5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.197 5.166 3.753 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.527 5.012 4.262 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.960 4.938 6.120 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.862 6.292 5.940 1.00 0.00 H new ATOM 260 N ARG A 18 5.827 2.374 2.331 1.00 0.00 N ATOM 261 CA ARG A 18 4.799 1.782 1.431 1.00 0.00 C ATOM 262 C ARG A 18 5.076 0.288 1.246 1.00 0.00 C ATOM 263 O ARG A 18 4.183 -0.533 1.319 1.00 0.00 O ATOM 264 CB ARG A 18 4.956 2.525 0.104 1.00 0.00 C ATOM 265 CG ARG A 18 3.589 3.024 -0.366 1.00 0.00 C ATOM 266 CD ARG A 18 3.778 4.182 -1.348 1.00 0.00 C ATOM 267 NE ARG A 18 4.517 3.592 -2.499 1.00 0.00 N ATOM 268 CZ ARG A 18 4.905 4.353 -3.485 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.299 5.486 -3.713 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.899 3.981 -4.243 1.00 0.00 N ATOM 0 H ARG A 18 6.720 2.587 1.886 1.00 0.00 H new ATOM 0 HA ARG A 18 3.789 1.878 1.830 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.640 3.365 0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.391 1.864 -0.646 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.039 2.214 -0.845 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.996 3.351 0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.819 4.593 -1.663 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.341 4.998 -0.894 1.00 0.00 H new ATOM 0 HE ARG A 18 4.720 2.593 -2.516 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.522 5.777 -3.120 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.603 6.081 -4.484 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.373 3.095 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.203 4.576 -5.014 1.00 0.00 H new ATOM 284 N HIS A 19 6.310 -0.072 1.015 1.00 0.00 N ATOM 285 CA HIS A 19 6.644 -1.513 0.835 1.00 0.00 C ATOM 286 C HIS A 19 6.249 -2.300 2.087 1.00 0.00 C ATOM 287 O HIS A 19 5.881 -3.456 2.017 1.00 0.00 O ATOM 288 CB HIS A 19 8.160 -1.544 0.640 1.00 0.00 C ATOM 289 CG HIS A 19 8.476 -1.966 -0.768 1.00 0.00 C ATOM 290 ND1 HIS A 19 8.055 -3.179 -1.289 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.174 -1.347 -1.776 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.498 -3.252 -2.557 1.00 0.00 C ATOM 293 NE2 HIS A 19 9.186 -2.161 -2.905 1.00 0.00 N ATOM 0 H HIS A 19 7.100 0.569 0.943 1.00 0.00 H new ATOM 0 HA HIS A 19 6.116 -1.962 -0.006 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.583 -0.560 0.840 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.614 -2.236 1.349 1.00 0.00 H new ATOM 0 HD1 HIS A 19 7.508 -3.888 -0.800 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.642 -0.376 -1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.319 -4.091 -3.214 1.00 0.00 H new ATOM 301 N GLU A 20 6.320 -1.678 3.233 1.00 0.00 N ATOM 302 CA GLU A 20 5.948 -2.386 4.490 1.00 0.00 C ATOM 303 C GLU A 20 4.430 -2.350 4.682 1.00 0.00 C ATOM 304 O GLU A 20 3.871 -3.119 5.441 1.00 0.00 O ATOM 305 CB GLU A 20 6.646 -1.608 5.605 1.00 0.00 C ATOM 306 CG GLU A 20 6.588 -2.416 6.903 1.00 0.00 C ATOM 307 CD GLU A 20 7.666 -3.501 6.879 1.00 0.00 C ATOM 308 OE1 GLU A 20 7.693 -4.259 5.923 1.00 0.00 O ATOM 309 OE2 GLU A 20 8.445 -3.557 7.815 1.00 0.00 O ATOM 0 H GLU A 20 6.620 -0.710 3.352 1.00 0.00 H new ATOM 0 HA GLU A 20 6.245 -3.435 4.478 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.683 -1.412 5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.164 -0.640 5.745 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.738 -1.759 7.760 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.603 -2.869 7.018 1.00 0.00 H new ATOM 316 N CYS A 21 3.758 -1.464 4.001 1.00 0.00 N ATOM 317 CA CYS A 21 2.276 -1.377 4.142 1.00 0.00 C ATOM 318 C CYS A 21 1.614 -2.624 3.552 1.00 0.00 C ATOM 319 O CYS A 21 0.783 -3.253 4.176 1.00 0.00 O ATOM 320 CB CYS A 21 1.873 -0.134 3.351 1.00 0.00 C ATOM 321 SG CYS A 21 0.069 -0.029 3.273 1.00 0.00 S ATOM 0 H CYS A 21 4.171 -0.795 3.351 1.00 0.00 H new ATOM 0 HA CYS A 21 1.965 -1.315 5.185 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.280 0.759 3.825 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.289 -0.179 2.345 1.00 0.00 H new ATOM 326 N CYS A 22 1.976 -2.988 2.351 1.00 0.00 N ATOM 327 CA CYS A 22 1.367 -4.196 1.725 1.00 0.00 C ATOM 328 C CYS A 22 1.956 -5.464 2.351 1.00 0.00 C ATOM 329 O CYS A 22 1.310 -6.490 2.426 1.00 0.00 O ATOM 330 CB CYS A 22 1.737 -4.106 0.243 1.00 0.00 C ATOM 331 SG CYS A 22 1.066 -2.576 -0.460 1.00 0.00 S ATOM 0 H CYS A 22 2.666 -2.502 1.778 1.00 0.00 H new ATOM 0 HA CYS A 22 0.288 -4.239 1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.821 -4.127 0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.342 -4.969 -0.294 1.00 0.00 H new ATOM 336 N ARG A 23 3.178 -5.400 2.802 1.00 0.00 N ATOM 337 CA ARG A 23 3.807 -6.600 3.425 1.00 0.00 C ATOM 338 C ARG A 23 3.307 -6.771 4.863 1.00 0.00 C ATOM 339 O ARG A 23 3.358 -7.847 5.425 1.00 0.00 O ATOM 340 CB ARG A 23 5.307 -6.310 3.409 1.00 0.00 C ATOM 341 CG ARG A 23 6.046 -7.463 2.726 1.00 0.00 C ATOM 342 CD ARG A 23 7.377 -7.711 3.442 1.00 0.00 C ATOM 343 NE ARG A 23 7.772 -9.092 3.053 1.00 0.00 N ATOM 344 CZ ARG A 23 8.352 -9.874 3.922 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.956 -9.362 4.959 1.00 0.00 N ATOM 346 NH2 ARG A 23 8.327 -11.168 3.755 1.00 0.00 N ATOM 0 H ARG A 23 3.769 -4.569 2.766 1.00 0.00 H new ATOM 0 HA ARG A 23 3.564 -7.520 2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.501 -5.377 2.881 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.674 -6.182 4.427 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.435 -8.365 2.749 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.224 -7.225 1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.130 -6.984 3.137 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.266 -7.622 4.523 1.00 0.00 H new ATOM 0 HE ARG A 23 7.589 -9.427 2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.975 -8.351 5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.409 -9.973 5.638 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.854 -11.569 2.945 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.780 -11.779 4.434 1.00 0.00 H new ATOM 360 N ALA A 24 2.824 -5.717 5.461 1.00 0.00 N ATOM 361 CA ALA A 24 2.322 -5.816 6.862 1.00 0.00 C ATOM 362 C ALA A 24 0.847 -6.228 6.870 1.00 0.00 C ATOM 363 O ALA A 24 0.342 -6.744 7.846 1.00 0.00 O ATOM 364 CB ALA A 24 2.486 -4.410 7.440 1.00 0.00 C ATOM 0 H ALA A 24 2.755 -4.790 5.040 1.00 0.00 H new ATOM 0 HA ALA A 24 2.863 -6.564 7.442 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.138 -4.398 8.473 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.537 -4.124 7.408 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.900 -3.704 6.851 1.00 0.00 H new ATOM 370 N HIS A 25 0.153 -6.001 5.788 1.00 0.00 N ATOM 371 CA HIS A 25 -1.289 -6.375 5.736 1.00 0.00 C ATOM 372 C HIS A 25 -1.476 -7.672 4.943 1.00 0.00 C ATOM 373 O HIS A 25 -2.285 -7.748 4.040 1.00 0.00 O ATOM 374 CB HIS A 25 -1.971 -5.208 5.021 1.00 0.00 C ATOM 375 CG HIS A 25 -2.105 -4.047 5.967 1.00 0.00 C ATOM 376 ND1 HIS A 25 -3.241 -3.254 6.006 1.00 0.00 N ATOM 377 CD2 HIS A 25 -1.254 -3.530 6.913 1.00 0.00 C ATOM 378 CE1 HIS A 25 -3.046 -2.313 6.947 1.00 0.00 C ATOM 379 NE2 HIS A 25 -1.851 -2.435 7.531 1.00 0.00 N ATOM 0 H HIS A 25 0.522 -5.573 4.939 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.706 -6.550 6.728 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.389 -4.913 4.148 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.954 -5.513 4.661 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.271 -3.915 7.142 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.768 -1.551 7.200 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.460 -1.851 8.271 1.00 0.00 H new ATOM 387 N GLY A 26 -0.736 -8.694 5.275 1.00 0.00 N ATOM 388 CA GLY A 26 -0.874 -9.985 4.544 1.00 0.00 C ATOM 389 C GLY A 26 -0.856 -9.731 3.035 1.00 0.00 C ATOM 390 O GLY A 26 -1.351 -10.521 2.257 1.00 0.00 O ATOM 0 H GLY A 26 -0.041 -8.691 6.022 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.061 -10.658 4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.804 -10.477 4.828 1.00 0.00 H new ATOM 394 N ARG A 27 -0.286 -8.634 2.612 1.00 0.00 N ATOM 395 CA ARG A 27 -0.237 -8.336 1.153 1.00 0.00 C ATOM 396 C ARG A 27 1.208 -8.405 0.651 1.00 0.00 C ATOM 397 O ARG A 27 2.132 -8.595 1.418 1.00 0.00 O ATOM 398 CB ARG A 27 -0.787 -6.916 1.016 1.00 0.00 C ATOM 399 CG ARG A 27 -2.183 -6.964 0.392 1.00 0.00 C ATOM 400 CD ARG A 27 -3.105 -7.813 1.269 1.00 0.00 C ATOM 401 NE ARG A 27 -3.808 -8.720 0.322 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.754 -9.509 0.754 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.894 -9.008 1.143 1.00 0.00 N ATOM 404 NH2 ARG A 27 -4.557 -10.798 0.796 1.00 0.00 N ATOM 0 H ARG A 27 0.147 -7.933 3.214 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.813 -9.051 0.566 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.831 -6.436 1.994 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.121 -6.316 0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.584 -5.955 0.294 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.130 -7.385 -0.612 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.537 -8.378 2.008 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.812 -7.190 1.818 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.551 -8.725 -0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.046 -8.000 1.110 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.633 -9.624 1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.665 -11.188 0.492 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.295 -11.416 1.133 1.00 0.00 H new ATOM 418 N SER A 28 1.412 -8.256 -0.629 1.00 0.00 N ATOM 419 CA SER A 28 2.799 -8.316 -1.174 1.00 0.00 C ATOM 420 C SER A 28 3.442 -6.927 -1.142 1.00 0.00 C ATOM 421 O SER A 28 3.225 -6.153 -0.231 1.00 0.00 O ATOM 422 CB SER A 28 2.637 -8.797 -2.615 1.00 0.00 C ATOM 423 OG SER A 28 3.839 -9.428 -3.037 1.00 0.00 O ATOM 0 H SER A 28 0.680 -8.095 -1.321 1.00 0.00 H new ATOM 0 HA SER A 28 3.442 -8.977 -0.593 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.802 -9.494 -2.686 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.406 -7.955 -3.268 1.00 0.00 H new ATOM 0 HG SER A 28 3.738 -9.739 -3.961 1.00 0.00 H new ATOM 429 N GLY A 29 4.233 -6.607 -2.128 1.00 0.00 N ATOM 430 CA GLY A 29 4.890 -5.270 -2.153 1.00 0.00 C ATOM 431 C GLY A 29 3.849 -4.195 -2.474 1.00 0.00 C ATOM 432 O GLY A 29 2.672 -4.364 -2.223 1.00 0.00 O ATOM 0 H GLY A 29 4.453 -7.214 -2.918 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.356 -5.064 -1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.684 -5.257 -2.900 1.00 0.00 H new ATOM 436 N TYR A 30 4.273 -3.092 -3.028 1.00 0.00 N ATOM 437 CA TYR A 30 3.304 -2.009 -3.363 1.00 0.00 C ATOM 438 C TYR A 30 3.064 -1.960 -4.876 1.00 0.00 C ATOM 439 O TYR A 30 3.959 -2.195 -5.663 1.00 0.00 O ATOM 440 CB TYR A 30 3.971 -0.720 -2.875 1.00 0.00 C ATOM 441 CG TYR A 30 5.061 -0.310 -3.839 1.00 0.00 C ATOM 442 CD1 TYR A 30 4.751 0.490 -4.945 1.00 0.00 C ATOM 443 CD2 TYR A 30 6.380 -0.729 -3.627 1.00 0.00 C ATOM 444 CE1 TYR A 30 5.759 0.871 -5.839 1.00 0.00 C ATOM 445 CE2 TYR A 30 7.388 -0.348 -4.520 1.00 0.00 C ATOM 446 CZ TYR A 30 7.078 0.452 -5.626 1.00 0.00 C ATOM 447 OH TYR A 30 8.071 0.828 -6.507 1.00 0.00 O ATOM 0 H TYR A 30 5.246 -2.894 -3.263 1.00 0.00 H new ATOM 0 HA TYR A 30 2.330 -2.164 -2.898 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.230 0.075 -2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.391 -0.871 -1.880 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.734 0.814 -5.109 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.620 -1.346 -2.774 1.00 0.00 H new ATOM 0 HE1 TYR A 30 5.519 1.488 -6.693 1.00 0.00 H new ATOM 0 HE2 TYR A 30 8.405 -0.671 -4.356 1.00 0.00 H new ATOM 0 HH TYR A 30 8.928 0.454 -6.213 1.00 0.00 H new ATOM 457 N ALA A 31 1.864 -1.654 -5.288 1.00 0.00 N ATOM 458 CA ALA A 31 1.572 -1.589 -6.749 1.00 0.00 C ATOM 459 C ALA A 31 1.459 -0.139 -7.207 1.00 0.00 C ATOM 460 O ALA A 31 2.241 0.340 -8.004 1.00 0.00 O ATOM 461 CB ALA A 31 0.221 -2.277 -6.931 1.00 0.00 C ATOM 0 H ALA A 31 1.074 -1.446 -4.677 1.00 0.00 H new ATOM 0 HA ALA A 31 2.363 -2.063 -7.330 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.055 -2.264 -7.986 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.289 -3.309 -6.586 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.537 -1.750 -6.352 1.00 0.00 H new ATOM 467 N TYR A 32 0.467 0.554 -6.726 1.00 0.00 N ATOM 468 CA TYR A 32 0.271 1.964 -7.153 1.00 0.00 C ATOM 469 C TYR A 32 -0.927 2.578 -6.424 1.00 0.00 C ATOM 470 O TYR A 32 -1.881 1.899 -6.101 1.00 0.00 O ATOM 471 CB TYR A 32 -0.011 1.867 -8.656 1.00 0.00 C ATOM 472 CG TYR A 32 -0.915 0.680 -8.925 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.285 0.768 -8.648 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.383 -0.507 -9.448 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.122 -0.326 -8.895 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.222 -1.600 -9.694 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.592 -1.509 -9.418 1.00 0.00 C ATOM 478 OH TYR A 32 -3.418 -2.587 -9.663 1.00 0.00 O ATOM 0 H TYR A 32 -0.217 0.204 -6.055 1.00 0.00 H new ATOM 0 HA TYR A 32 1.132 2.594 -6.929 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.483 2.784 -9.008 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.924 1.758 -9.206 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.696 1.681 -8.243 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.673 -0.578 -9.661 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.178 -0.256 -8.681 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.812 -2.514 -10.097 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.890 -3.328 -10.027 1.00 0.00 H new ATOM 488 N CYS A 33 -0.891 3.856 -6.173 1.00 0.00 N ATOM 489 CA CYS A 33 -2.036 4.510 -5.476 1.00 0.00 C ATOM 490 C CYS A 33 -3.080 4.957 -6.504 1.00 0.00 C ATOM 491 O CYS A 33 -2.799 5.747 -7.383 1.00 0.00 O ATOM 492 CB CYS A 33 -1.428 5.715 -4.759 1.00 0.00 C ATOM 493 SG CYS A 33 -1.582 5.493 -2.970 1.00 0.00 S ATOM 0 H CYS A 33 -0.120 4.477 -6.419 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.540 3.841 -4.779 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.379 5.824 -5.034 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.935 6.629 -5.068 1.00 0.00 H new ATOM 498 N SER A 34 -4.280 4.452 -6.407 1.00 0.00 N ATOM 499 CA SER A 34 -5.334 4.845 -7.388 1.00 0.00 C ATOM 500 C SER A 34 -6.607 5.285 -6.659 1.00 0.00 C ATOM 501 O SER A 34 -7.054 4.647 -5.727 1.00 0.00 O ATOM 502 CB SER A 34 -5.591 3.583 -8.216 1.00 0.00 C ATOM 503 OG SER A 34 -6.975 3.261 -8.174 1.00 0.00 O ATOM 0 H SER A 34 -4.576 3.786 -5.693 1.00 0.00 H new ATOM 0 HA SER A 34 -5.026 5.685 -8.010 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.275 3.741 -9.247 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.002 2.753 -7.826 1.00 0.00 H new ATOM 0 HG SER A 34 -7.134 2.592 -7.476 1.00 0.00 H new ATOM 509 N GLY A 35 -7.198 6.369 -7.083 1.00 0.00 N ATOM 510 CA GLY A 35 -8.445 6.848 -6.419 1.00 0.00 C ATOM 511 C GLY A 35 -8.150 7.184 -4.957 1.00 0.00 C ATOM 512 O GLY A 35 -7.054 7.576 -4.609 1.00 0.00 O ATOM 0 H GLY A 35 -6.872 6.944 -7.860 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.829 7.728 -6.935 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.218 6.082 -6.478 1.00 0.00 H new ATOM 516 N GLY A 36 -9.119 7.030 -4.097 1.00 0.00 N ATOM 517 CA GLY A 36 -8.894 7.339 -2.656 1.00 0.00 C ATOM 518 C GLY A 36 -8.362 6.095 -1.943 1.00 0.00 C ATOM 519 O GLY A 36 -8.526 5.935 -0.749 1.00 0.00 O ATOM 0 H GLY A 36 -10.057 6.704 -4.330 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.184 8.160 -2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.826 7.665 -2.194 1.00 0.00 H new ATOM 523 N GLY A 37 -7.725 5.211 -2.662 1.00 0.00 N ATOM 524 CA GLY A 37 -7.185 3.980 -2.022 1.00 0.00 C ATOM 525 C GLY A 37 -5.963 3.496 -2.803 1.00 0.00 C ATOM 526 O GLY A 37 -5.788 3.815 -3.962 1.00 0.00 O ATOM 0 H GLY A 37 -7.556 5.289 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.911 4.185 -0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.949 3.202 -2.002 1.00 0.00 H new ATOM 530 N MET A 38 -5.115 2.729 -2.180 1.00 0.00 N ATOM 531 CA MET A 38 -3.905 2.226 -2.890 1.00 0.00 C ATOM 532 C MET A 38 -4.063 0.738 -3.207 1.00 0.00 C ATOM 533 O MET A 38 -4.941 0.075 -2.695 1.00 0.00 O ATOM 534 CB MET A 38 -2.752 2.448 -1.912 1.00 0.00 C ATOM 535 CG MET A 38 -1.490 1.767 -2.446 1.00 0.00 C ATOM 536 SD MET A 38 -0.036 2.450 -1.612 1.00 0.00 S ATOM 537 CE MET A 38 0.954 0.935 -1.605 1.00 0.00 C ATOM 0 H MET A 38 -5.206 2.428 -1.210 1.00 0.00 H new ATOM 0 HA MET A 38 -3.737 2.737 -3.838 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.574 3.515 -1.780 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.009 2.044 -0.933 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.546 0.691 -2.279 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.410 1.919 -3.522 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.533 0.883 -0.683 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.295 0.069 -1.669 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.631 0.939 -2.459 1.00 0.00 H new ATOM 547 N TYR A 39 -3.218 0.208 -4.046 1.00 0.00 N ATOM 548 CA TYR A 39 -3.322 -1.239 -4.391 1.00 0.00 C ATOM 549 C TYR A 39 -1.962 -1.916 -4.221 1.00 0.00 C ATOM 550 O TYR A 39 -0.933 -1.344 -4.520 1.00 0.00 O ATOM 551 CB TYR A 39 -3.763 -1.267 -5.853 1.00 0.00 C ATOM 552 CG TYR A 39 -5.160 -0.709 -5.960 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.376 0.665 -5.808 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.240 -1.565 -6.206 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.671 1.185 -5.903 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.536 -1.046 -6.301 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.753 0.330 -6.150 1.00 0.00 C ATOM 558 OH TYR A 39 -9.029 0.842 -6.245 1.00 0.00 O ATOM 0 H TYR A 39 -2.461 0.712 -4.508 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.023 -1.771 -3.748 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.077 -0.681 -6.464 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.736 -2.288 -6.234 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.542 1.324 -5.617 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.073 -2.626 -6.322 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.837 2.246 -5.786 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.369 -1.706 -6.491 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.661 0.114 -6.420 1.00 0.00 H new ATOM 568 N CYS A 40 -1.949 -3.127 -3.740 1.00 0.00 N ATOM 569 CA CYS A 40 -0.648 -3.834 -3.550 1.00 0.00 C ATOM 570 C CYS A 40 -0.505 -4.967 -4.570 1.00 0.00 C ATOM 571 O CYS A 40 -1.477 -5.442 -5.126 1.00 0.00 O ATOM 572 CB CYS A 40 -0.698 -4.395 -2.128 1.00 0.00 C ATOM 573 SG CYS A 40 -0.843 -3.034 -0.941 1.00 0.00 S ATOM 0 H CYS A 40 -2.777 -3.658 -3.471 1.00 0.00 H new ATOM 0 HA CYS A 40 0.204 -3.169 -3.693 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.545 -5.073 -2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.202 -4.975 -1.923 1.00 0.00 H new