USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=5 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 Set 1.1: A 34 SER OG : rot -154:sc= -0.145 USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 19 HIS : no HD1:sc= -6.82! C(o=-6.8!,f=-3.8!) USER MOD Single : A 25 HIS : no HD1:sc= -3.12 K(o=-3.1,f=-1.1) USER MOD Single : A 28 SER OG : rot -126:sc= 0.0943 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 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -4.186 -6.087 -4.879 1.00 0.00 N ATOM 14 CA VAL A 2 -5.261 -5.939 -3.857 1.00 0.00 C ATOM 15 C VAL A 2 -5.355 -4.480 -3.401 1.00 0.00 C ATOM 16 O VAL A 2 -4.984 -3.574 -4.119 1.00 0.00 O ATOM 17 CB VAL A 2 -4.835 -6.840 -2.700 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.750 -8.289 -3.184 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.465 -6.394 -2.190 1.00 0.00 C ATOM 0 HA VAL A 2 -6.242 -6.214 -4.244 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.567 -6.769 -1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.446 -8.931 -2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.725 -8.608 -3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.018 -8.362 -3.988 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.158 -7.035 -1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.735 -6.467 -2.996 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.523 -5.362 -1.846 1.00 0.00 H new ATOM 29 N ARG A 3 -5.853 -4.248 -2.216 1.00 0.00 N ATOM 30 CA ARG A 3 -5.988 -2.851 -1.722 1.00 0.00 C ATOM 31 C ARG A 3 -5.783 -2.800 -0.204 1.00 0.00 C ATOM 32 O ARG A 3 -6.494 -3.430 0.554 1.00 0.00 O ATOM 33 CB ARG A 3 -7.424 -2.468 -2.093 1.00 0.00 C ATOM 34 CG ARG A 3 -7.972 -1.401 -1.133 1.00 0.00 C ATOM 35 CD ARG A 3 -6.992 -0.229 -1.033 1.00 0.00 C ATOM 36 NE ARG A 3 -7.408 0.512 0.193 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.960 1.690 0.087 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.980 1.864 -0.707 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.491 2.695 0.777 1.00 0.00 N ATOM 0 H ARG A 3 -6.172 -4.969 -1.569 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.251 -2.173 -2.152 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.452 -2.092 -3.116 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.060 -3.352 -2.062 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.940 -1.046 -1.486 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.132 -1.836 -0.147 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.963 -0.580 -0.953 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.045 0.407 -1.917 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.261 0.098 1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.347 1.079 -1.246 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.411 2.785 -0.789 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.694 2.559 1.398 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.922 3.616 0.694 1.00 0.00 H new ATOM 53 N ILE A 4 -4.817 -2.043 0.237 1.00 0.00 N ATOM 54 CA ILE A 4 -4.556 -1.931 1.698 1.00 0.00 C ATOM 55 C ILE A 4 -5.149 -0.619 2.226 1.00 0.00 C ATOM 56 O ILE A 4 -5.238 0.362 1.516 1.00 0.00 O ATOM 57 CB ILE A 4 -3.031 -1.941 1.821 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.528 -3.386 1.770 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.611 -1.307 3.148 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.056 -4.154 2.984 1.00 0.00 C ATOM 0 H ILE A 4 -4.194 -1.494 -0.356 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.008 -2.736 2.277 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.601 -1.370 0.998 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.861 -3.866 0.850 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.438 -3.403 1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.524 -1.318 3.228 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.968 -0.278 3.189 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.042 -1.873 3.974 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.698 -5.183 2.948 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.701 -3.678 3.898 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.146 -4.149 2.972 1.00 0.00 H new ATOM 72 N GLY A 5 -5.568 -0.601 3.461 1.00 0.00 N ATOM 73 CA GLY A 5 -6.173 0.638 4.029 1.00 0.00 C ATOM 74 C GLY A 5 -5.142 1.771 4.084 1.00 0.00 C ATOM 75 O GLY A 5 -5.244 2.733 3.348 1.00 0.00 O ATOM 0 H GLY A 5 -5.518 -1.392 4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.024 0.944 3.421 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.553 0.437 5.031 1.00 0.00 H new ATOM 79 N PRO A 6 -4.189 1.631 4.970 1.00 0.00 N ATOM 80 CA PRO A 6 -3.142 2.672 5.136 1.00 0.00 C ATOM 81 C PRO A 6 -2.092 2.638 4.023 1.00 0.00 C ATOM 82 O PRO A 6 -0.980 3.085 4.211 1.00 0.00 O ATOM 83 CB PRO A 6 -2.502 2.333 6.471 1.00 0.00 C ATOM 84 CG PRO A 6 -2.764 0.872 6.679 1.00 0.00 C ATOM 85 CD PRO A 6 -4.003 0.510 5.895 1.00 0.00 C ATOM 0 HA PRO A 6 -3.569 3.674 5.094 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.432 2.542 6.458 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.934 2.928 7.276 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.913 0.280 6.344 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.905 0.656 7.738 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.874 -0.430 5.359 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.866 0.388 6.550 1.00 0.00 H new ATOM 93 N CYS A 7 -2.422 2.150 2.865 1.00 0.00 N ATOM 94 CA CYS A 7 -1.421 2.145 1.769 1.00 0.00 C ATOM 95 C CYS A 7 -1.640 3.398 0.928 1.00 0.00 C ATOM 96 O CYS A 7 -0.726 3.940 0.339 1.00 0.00 O ATOM 97 CB CYS A 7 -1.698 0.874 0.975 1.00 0.00 C ATOM 98 SG CYS A 7 -0.361 -0.314 1.261 1.00 0.00 S ATOM 0 H CYS A 7 -3.334 1.757 2.630 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.387 2.154 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.653 0.444 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.774 1.105 -0.088 1.00 0.00 H new ATOM 103 N ASP A 8 -2.848 3.892 0.921 1.00 0.00 N ATOM 104 CA ASP A 8 -3.141 5.145 0.178 1.00 0.00 C ATOM 105 C ASP A 8 -2.856 6.317 1.116 1.00 0.00 C ATOM 106 O ASP A 8 -2.565 7.419 0.694 1.00 0.00 O ATOM 107 CB ASP A 8 -4.630 5.076 -0.166 1.00 0.00 C ATOM 108 CG ASP A 8 -4.871 5.735 -1.525 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.287 5.281 -2.495 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.637 6.684 -1.573 1.00 0.00 O ATOM 0 H ASP A 8 -3.647 3.478 1.401 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.542 5.268 -0.725 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.961 4.038 -0.190 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.215 5.580 0.603 1.00 0.00 H new ATOM 115 N GLN A 9 -2.920 6.063 2.398 1.00 0.00 N ATOM 116 CA GLN A 9 -2.636 7.130 3.397 1.00 0.00 C ATOM 117 C GLN A 9 -1.127 7.209 3.627 1.00 0.00 C ATOM 118 O GLN A 9 -0.556 8.279 3.711 1.00 0.00 O ATOM 119 CB GLN A 9 -3.354 6.687 4.672 1.00 0.00 C ATOM 120 CG GLN A 9 -4.790 6.280 4.335 1.00 0.00 C ATOM 121 CD GLN A 9 -5.618 6.215 5.620 1.00 0.00 C ATOM 122 OE1 GLN A 9 -5.503 5.278 6.384 1.00 0.00 O ATOM 123 NE2 GLN A 9 -6.453 7.180 5.891 1.00 0.00 N ATOM 0 H GLN A 9 -3.159 5.155 2.796 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.973 8.115 3.074 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.825 5.850 5.128 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.356 7.497 5.401 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.230 6.998 3.643 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.797 5.311 3.836 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.549 7.967 5.249 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.010 7.148 6.745 1.00 0.00 H new ATOM 132 N VAL A 10 -0.469 6.080 3.717 1.00 0.00 N ATOM 133 CA VAL A 10 1.009 6.103 3.926 1.00 0.00 C ATOM 134 C VAL A 10 1.721 6.098 2.565 1.00 0.00 C ATOM 135 O VAL A 10 2.915 5.893 2.474 1.00 0.00 O ATOM 136 CB VAL A 10 1.323 4.825 4.715 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.470 3.638 3.757 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.630 5.015 5.488 1.00 0.00 C ATOM 0 H VAL A 10 -0.888 5.152 3.655 1.00 0.00 H new ATOM 0 HA VAL A 10 1.345 6.992 4.460 1.00 0.00 H new ATOM 0 HB VAL A 10 0.507 4.625 5.409 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.693 2.736 4.327 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.540 3.498 3.205 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.282 3.834 3.056 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.856 4.108 6.050 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.440 5.219 4.788 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.526 5.853 6.178 1.00 0.00 H new ATOM 148 N CYS A 11 0.984 6.320 1.511 1.00 0.00 N ATOM 149 CA CYS A 11 1.592 6.329 0.149 1.00 0.00 C ATOM 150 C CYS A 11 2.589 7.488 -0.008 1.00 0.00 C ATOM 151 O CYS A 11 3.640 7.313 -0.592 1.00 0.00 O ATOM 152 CB CYS A 11 0.413 6.507 -0.809 1.00 0.00 C ATOM 153 SG CYS A 11 0.962 6.213 -2.507 1.00 0.00 S ATOM 0 H CYS A 11 -0.020 6.497 1.535 1.00 0.00 H new ATOM 0 HA CYS A 11 2.152 5.415 -0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.387 5.814 -0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.005 7.514 -0.717 1.00 0.00 H new ATOM 158 N PRO A 12 2.234 8.640 0.507 1.00 0.00 N ATOM 159 CA PRO A 12 3.129 9.816 0.396 1.00 0.00 C ATOM 160 C PRO A 12 4.285 9.715 1.398 1.00 0.00 C ATOM 161 O PRO A 12 5.083 10.622 1.532 1.00 0.00 O ATOM 162 CB PRO A 12 2.220 10.995 0.728 1.00 0.00 C ATOM 163 CG PRO A 12 1.119 10.425 1.565 1.00 0.00 C ATOM 164 CD PRO A 12 0.995 8.959 1.230 1.00 0.00 C ATOM 0 HA PRO A 12 3.592 9.906 -0.587 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.763 11.770 1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.826 11.455 -0.178 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.337 10.557 2.625 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.181 10.943 1.366 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.894 8.353 2.131 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.116 8.765 0.615 1.00 0.00 H new ATOM 172 N ARG A 13 4.386 8.618 2.099 1.00 0.00 N ATOM 173 CA ARG A 13 5.493 8.463 3.085 1.00 0.00 C ATOM 174 C ARG A 13 6.767 7.989 2.379 1.00 0.00 C ATOM 175 O ARG A 13 6.787 7.786 1.182 1.00 0.00 O ATOM 176 CB ARG A 13 4.999 7.403 4.069 1.00 0.00 C ATOM 177 CG ARG A 13 3.877 7.989 4.927 1.00 0.00 C ATOM 178 CD ARG A 13 4.423 8.341 6.311 1.00 0.00 C ATOM 179 NE ARG A 13 3.767 9.631 6.665 1.00 0.00 N ATOM 180 CZ ARG A 13 3.819 10.075 7.890 1.00 0.00 C ATOM 181 NH1 ARG A 13 4.937 10.554 8.363 1.00 0.00 N ATOM 182 NH2 ARG A 13 2.753 10.040 8.643 1.00 0.00 N ATOM 0 H ARG A 13 3.750 7.823 2.031 1.00 0.00 H new ATOM 0 HA ARG A 13 5.737 9.401 3.584 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.639 6.528 3.528 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.820 7.069 4.703 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.467 8.879 4.449 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.062 7.271 5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.186 7.565 7.038 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.508 8.441 6.294 1.00 0.00 H new ATOM 0 HE ARG A 13 3.277 10.167 5.949 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.770 10.581 7.775 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.978 10.901 9.321 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.879 9.665 8.273 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.794 10.387 9.601 1.00 0.00 H new ATOM 196 N ILE A 14 7.834 7.817 3.112 1.00 0.00 N ATOM 197 CA ILE A 14 9.108 7.362 2.483 1.00 0.00 C ATOM 198 C ILE A 14 8.888 6.070 1.691 1.00 0.00 C ATOM 199 O ILE A 14 7.772 5.684 1.406 1.00 0.00 O ATOM 200 CB ILE A 14 10.069 7.114 3.646 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.438 6.132 4.638 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.362 8.435 4.353 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.345 5.990 5.863 1.00 0.00 C ATOM 0 H ILE A 14 7.879 7.972 4.119 1.00 0.00 H new ATOM 0 HA ILE A 14 9.497 8.101 1.782 1.00 0.00 H new ATOM 0 HB ILE A 14 10.998 6.691 3.263 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.453 6.487 4.941 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.295 5.161 4.164 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.047 8.260 5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.816 9.132 3.648 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.432 8.858 4.734 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.896 5.291 6.569 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.320 5.615 5.552 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.465 6.962 6.341 1.00 0.00 H new ATOM 215 N VAL A 15 9.951 5.407 1.333 1.00 0.00 N ATOM 216 CA VAL A 15 9.819 4.141 0.555 1.00 0.00 C ATOM 217 C VAL A 15 9.453 2.959 1.464 1.00 0.00 C ATOM 218 O VAL A 15 8.588 2.176 1.122 1.00 0.00 O ATOM 219 CB VAL A 15 11.189 3.916 -0.081 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.238 2.513 -0.690 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.418 4.956 -1.181 1.00 0.00 C ATOM 0 H VAL A 15 10.909 5.687 1.545 1.00 0.00 H new ATOM 0 HA VAL A 15 9.024 4.214 -0.187 1.00 0.00 H new ATOM 0 HB VAL A 15 11.965 4.014 0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.214 2.348 -1.145 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.072 1.771 0.091 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.463 2.419 -1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.396 4.796 -1.635 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.644 4.857 -1.942 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.378 5.956 -0.750 1.00 0.00 H new ATOM 231 N PRO A 16 10.120 2.849 2.588 1.00 0.00 N ATOM 232 CA PRO A 16 9.836 1.727 3.517 1.00 0.00 C ATOM 233 C PRO A 16 8.474 1.921 4.185 1.00 0.00 C ATOM 234 O PRO A 16 8.002 1.070 4.912 1.00 0.00 O ATOM 235 CB PRO A 16 10.972 1.800 4.533 1.00 0.00 C ATOM 236 CG PRO A 16 11.433 3.220 4.497 1.00 0.00 C ATOM 237 CD PRO A 16 11.177 3.734 3.104 1.00 0.00 C ATOM 0 HA PRO A 16 9.789 0.758 3.021 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.629 1.522 5.529 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.780 1.116 4.272 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.896 3.818 5.233 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.493 3.287 4.744 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.856 4.775 3.115 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.075 3.684 2.489 1.00 0.00 H new ATOM 245 N GLU A 17 7.834 3.028 3.931 1.00 0.00 N ATOM 246 CA GLU A 17 6.496 3.270 4.539 1.00 0.00 C ATOM 247 C GLU A 17 5.406 2.799 3.573 1.00 0.00 C ATOM 248 O GLU A 17 4.263 2.624 3.944 1.00 0.00 O ATOM 249 CB GLU A 17 6.420 4.783 4.745 1.00 0.00 C ATOM 250 CG GLU A 17 6.663 5.111 6.220 1.00 0.00 C ATOM 251 CD GLU A 17 5.484 4.611 7.056 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.532 3.472 7.492 1.00 0.00 O ATOM 253 OE2 GLU A 17 4.553 5.376 7.249 1.00 0.00 O ATOM 0 H GLU A 17 8.179 3.775 3.329 1.00 0.00 H new ATOM 0 HA GLU A 17 6.355 2.732 5.476 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.163 5.283 4.123 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.443 5.154 4.435 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.587 4.644 6.560 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.784 6.187 6.349 1.00 0.00 H new ATOM 260 N ARG A 18 5.761 2.589 2.334 1.00 0.00 N ATOM 261 CA ARG A 18 4.757 2.125 1.334 1.00 0.00 C ATOM 262 C ARG A 18 4.965 0.639 1.031 1.00 0.00 C ATOM 263 O ARG A 18 4.040 -0.147 1.073 1.00 0.00 O ATOM 264 CB ARG A 18 5.024 2.966 0.086 1.00 0.00 C ATOM 265 CG ARG A 18 3.793 3.815 -0.228 1.00 0.00 C ATOM 266 CD ARG A 18 3.933 4.421 -1.626 1.00 0.00 C ATOM 267 NE ARG A 18 4.976 5.475 -1.486 1.00 0.00 N ATOM 268 CZ ARG A 18 5.370 6.146 -2.534 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.725 6.033 -3.664 1.00 0.00 N ATOM 270 NH2 ARG A 18 6.410 6.931 -2.453 1.00 0.00 N ATOM 0 H ARG A 18 6.705 2.719 1.971 1.00 0.00 H new ATOM 0 HA ARG A 18 3.734 2.239 1.692 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.891 3.608 0.245 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.258 2.318 -0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.893 3.203 -0.174 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.685 4.606 0.514 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.229 3.667 -2.355 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.989 4.843 -1.970 1.00 0.00 H new ATOM 0 HE ARG A 18 5.382 5.672 -0.571 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.912 5.420 -3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.034 6.558 -4.482 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.914 7.020 -1.571 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.718 7.455 -3.272 1.00 0.00 H new ATOM 284 N HIS A 19 6.172 0.248 0.726 1.00 0.00 N ATOM 285 CA HIS A 19 6.434 -1.185 0.423 1.00 0.00 C ATOM 286 C HIS A 19 6.103 -2.050 1.642 1.00 0.00 C ATOM 287 O HIS A 19 5.599 -3.148 1.516 1.00 0.00 O ATOM 288 CB HIS A 19 7.928 -1.243 0.110 1.00 0.00 C ATOM 289 CG HIS A 19 8.198 -0.526 -1.183 1.00 0.00 C ATOM 290 ND1 HIS A 19 8.795 -1.152 -2.266 1.00 0.00 N ATOM 291 CD2 HIS A 19 7.960 0.766 -1.582 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.894 -0.244 -3.255 1.00 0.00 C ATOM 293 NE2 HIS A 19 8.400 0.942 -2.889 1.00 0.00 N ATOM 0 H HIS A 19 6.987 0.859 0.674 1.00 0.00 H new ATOM 0 HA HIS A 19 5.827 -1.558 -0.401 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.498 -0.784 0.918 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.255 -2.280 0.038 1.00 0.00 H new ATOM 0 HD2 HIS A 19 7.500 1.530 -0.973 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.321 -0.449 -4.226 1.00 0.00 H new ATOM 0 HE2 HIS A 19 8.355 1.794 -3.448 1.00 0.00 H new ATOM 301 N GLU A 20 6.382 -1.562 2.819 1.00 0.00 N ATOM 302 CA GLU A 20 6.081 -2.355 4.044 1.00 0.00 C ATOM 303 C GLU A 20 4.576 -2.349 4.325 1.00 0.00 C ATOM 304 O GLU A 20 4.064 -3.192 5.032 1.00 0.00 O ATOM 305 CB GLU A 20 6.839 -1.651 5.170 1.00 0.00 C ATOM 306 CG GLU A 20 6.362 -2.187 6.520 1.00 0.00 C ATOM 307 CD GLU A 20 7.561 -2.359 7.454 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.370 -3.233 7.193 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.650 -1.613 8.415 1.00 0.00 O ATOM 0 H GLU A 20 6.805 -0.649 2.986 1.00 0.00 H new ATOM 0 HA GLU A 20 6.380 -3.398 3.942 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.911 -1.816 5.060 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.675 -0.575 5.116 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.640 -1.500 6.961 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.853 -3.141 6.385 1.00 0.00 H new ATOM 316 N CYS A 21 3.864 -1.402 3.777 1.00 0.00 N ATOM 317 CA CYS A 21 2.393 -1.344 4.015 1.00 0.00 C ATOM 318 C CYS A 21 1.716 -2.607 3.472 1.00 0.00 C ATOM 319 O CYS A 21 0.824 -3.158 4.086 1.00 0.00 O ATOM 320 CB CYS A 21 1.915 -0.111 3.248 1.00 0.00 C ATOM 321 SG CYS A 21 0.105 -0.083 3.214 1.00 0.00 S ATOM 0 H CYS A 21 4.236 -0.667 3.176 1.00 0.00 H new ATOM 0 HA CYS A 21 2.151 -1.285 5.076 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.294 0.794 3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.308 -0.127 2.231 1.00 0.00 H new ATOM 326 N CYS A 22 2.132 -3.066 2.324 1.00 0.00 N ATOM 327 CA CYS A 22 1.511 -4.289 1.740 1.00 0.00 C ATOM 328 C CYS A 22 2.021 -5.541 2.460 1.00 0.00 C ATOM 329 O CYS A 22 1.252 -6.383 2.880 1.00 0.00 O ATOM 330 CB CYS A 22 1.954 -4.295 0.276 1.00 0.00 C ATOM 331 SG CYS A 22 1.257 -2.855 -0.572 1.00 0.00 S ATOM 0 H CYS A 22 2.875 -2.647 1.765 1.00 0.00 H new ATOM 0 HA CYS A 22 0.426 -4.288 1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.042 -4.275 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.624 -5.212 -0.211 1.00 0.00 H new ATOM 336 N ARG A 23 3.312 -5.673 2.601 1.00 0.00 N ATOM 337 CA ARG A 23 3.869 -6.873 3.290 1.00 0.00 C ATOM 338 C ARG A 23 3.507 -6.849 4.778 1.00 0.00 C ATOM 339 O ARG A 23 3.636 -7.836 5.474 1.00 0.00 O ATOM 340 CB ARG A 23 5.384 -6.766 3.104 1.00 0.00 C ATOM 341 CG ARG A 23 5.881 -7.950 2.272 1.00 0.00 C ATOM 342 CD ARG A 23 7.292 -7.656 1.756 1.00 0.00 C ATOM 343 NE ARG A 23 7.147 -7.561 0.277 1.00 0.00 N ATOM 344 CZ ARG A 23 7.957 -8.225 -0.502 1.00 0.00 C ATOM 345 NH1 ARG A 23 9.105 -7.708 -0.843 1.00 0.00 N ATOM 346 NH2 ARG A 23 7.618 -9.406 -0.941 1.00 0.00 N ATOM 0 H ARG A 23 4.005 -5.002 2.269 1.00 0.00 H new ATOM 0 HA ARG A 23 3.471 -7.803 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.635 -5.828 2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.880 -6.756 4.074 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.885 -8.857 2.877 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.206 -8.128 1.435 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.681 -6.728 2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.988 -8.448 2.035 1.00 0.00 H new ATOM 0 HE ARG A 23 6.415 -6.977 -0.127 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.370 -6.784 -0.501 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.738 -8.227 -1.452 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.720 -9.810 -0.675 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.251 -9.925 -1.550 1.00 0.00 H new ATOM 360 N ALA A 24 3.056 -5.728 5.271 1.00 0.00 N ATOM 361 CA ALA A 24 2.688 -5.645 6.715 1.00 0.00 C ATOM 362 C ALA A 24 1.233 -6.075 6.917 1.00 0.00 C ATOM 363 O ALA A 24 0.880 -6.649 7.928 1.00 0.00 O ATOM 364 CB ALA A 24 2.869 -4.173 7.086 1.00 0.00 C ATOM 0 H ALA A 24 2.926 -4.868 4.739 1.00 0.00 H new ATOM 0 HA ALA A 24 3.300 -6.300 7.335 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.617 -4.029 8.137 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.905 -3.880 6.918 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.214 -3.559 6.468 1.00 0.00 H new ATOM 370 N HIS A 25 0.386 -5.802 5.964 1.00 0.00 N ATOM 371 CA HIS A 25 -1.045 -6.195 6.104 1.00 0.00 C ATOM 372 C HIS A 25 -1.298 -7.528 5.393 1.00 0.00 C ATOM 373 O HIS A 25 -2.206 -7.656 4.598 1.00 0.00 O ATOM 374 CB HIS A 25 -1.833 -5.070 5.434 1.00 0.00 C ATOM 375 CG HIS A 25 -1.802 -3.847 6.309 1.00 0.00 C ATOM 376 ND1 HIS A 25 -2.936 -3.095 6.569 1.00 0.00 N ATOM 377 CD2 HIS A 25 -0.780 -3.233 6.991 1.00 0.00 C ATOM 378 CE1 HIS A 25 -2.574 -2.080 7.376 1.00 0.00 C ATOM 379 NE2 HIS A 25 -1.271 -2.118 7.664 1.00 0.00 N ATOM 0 H HIS A 25 0.622 -5.324 5.094 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.337 -6.330 7.145 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.405 -4.843 4.458 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.863 -5.384 5.265 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.248 -3.565 7.003 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.255 -1.327 7.745 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -0.747 -1.469 8.251 1.00 0.00 H new ATOM 387 N GLY A 26 -0.498 -8.521 5.674 1.00 0.00 N ATOM 388 CA GLY A 26 -0.692 -9.844 5.017 1.00 0.00 C ATOM 389 C GLY A 26 -0.966 -9.640 3.525 1.00 0.00 C ATOM 390 O GLY A 26 -1.834 -10.269 2.954 1.00 0.00 O ATOM 0 H GLY A 26 0.281 -8.473 6.330 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.195 -10.463 5.153 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.524 -10.373 5.481 1.00 0.00 H new ATOM 394 N ARG A 27 -0.234 -8.766 2.891 1.00 0.00 N ATOM 395 CA ARG A 27 -0.457 -8.524 1.435 1.00 0.00 C ATOM 396 C ARG A 27 0.812 -8.851 0.644 1.00 0.00 C ATOM 397 O ARG A 27 1.735 -9.455 1.152 1.00 0.00 O ATOM 398 CB ARG A 27 -0.790 -7.036 1.326 1.00 0.00 C ATOM 399 CG ARG A 27 -2.171 -6.869 0.690 1.00 0.00 C ATOM 400 CD ARG A 27 -3.219 -7.579 1.550 1.00 0.00 C ATOM 401 NE ARG A 27 -4.524 -7.277 0.898 1.00 0.00 N ATOM 402 CZ ARG A 27 -5.632 -7.369 1.583 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.763 -8.297 2.491 1.00 0.00 N ATOM 404 NH2 ARG A 27 -6.607 -6.531 1.360 1.00 0.00 N ATOM 0 H ARG A 27 0.508 -8.209 3.316 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.253 -9.149 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.774 -6.575 2.314 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.037 -6.527 0.725 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.416 -5.811 0.600 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.171 -7.283 -0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.036 -8.653 1.588 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.198 -7.216 2.577 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.552 -6.999 -0.083 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.000 -8.951 2.666 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.629 -8.369 3.026 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.503 -5.805 0.651 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.473 -6.602 1.894 1.00 0.00 H new ATOM 418 N SER A 28 0.864 -8.456 -0.599 1.00 0.00 N ATOM 419 CA SER A 28 2.073 -8.745 -1.423 1.00 0.00 C ATOM 420 C SER A 28 2.945 -7.492 -1.541 1.00 0.00 C ATOM 421 O SER A 28 3.053 -6.711 -0.616 1.00 0.00 O ATOM 422 CB SER A 28 1.531 -9.150 -2.793 1.00 0.00 C ATOM 423 OG SER A 28 2.527 -9.880 -3.496 1.00 0.00 O ATOM 0 H SER A 28 0.123 -7.946 -1.079 1.00 0.00 H new ATOM 0 HA SER A 28 2.695 -9.525 -0.983 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.633 -9.757 -2.677 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.245 -8.264 -3.360 1.00 0.00 H new ATOM 0 HG SER A 28 2.678 -9.467 -4.372 1.00 0.00 H new ATOM 429 N GLY A 29 3.566 -7.294 -2.670 1.00 0.00 N ATOM 430 CA GLY A 29 4.430 -6.092 -2.843 1.00 0.00 C ATOM 431 C GLY A 29 3.554 -4.873 -3.134 1.00 0.00 C ATOM 432 O GLY A 29 2.371 -4.993 -3.386 1.00 0.00 O ATOM 0 H GLY A 29 3.513 -7.912 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.020 -5.922 -1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.134 -6.251 -3.660 1.00 0.00 H new ATOM 436 N TYR A 30 4.124 -3.701 -3.101 1.00 0.00 N ATOM 437 CA TYR A 30 3.322 -2.476 -3.376 1.00 0.00 C ATOM 438 C TYR A 30 2.950 -2.412 -4.861 1.00 0.00 C ATOM 439 O TYR A 30 3.695 -2.850 -5.715 1.00 0.00 O ATOM 440 CB TYR A 30 4.238 -1.310 -2.988 1.00 0.00 C ATOM 441 CG TYR A 30 5.247 -1.060 -4.087 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.410 -1.835 -4.162 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.015 -0.051 -5.030 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.342 -1.601 -5.181 1.00 0.00 C ATOM 445 CE2 TYR A 30 5.946 0.183 -6.048 1.00 0.00 C ATOM 446 CZ TYR A 30 7.110 -0.592 -6.124 1.00 0.00 C ATOM 447 OH TYR A 30 8.028 -0.361 -7.128 1.00 0.00 O ATOM 0 H TYR A 30 5.110 -3.538 -2.896 1.00 0.00 H new ATOM 0 HA TYR A 30 2.385 -2.455 -2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.645 -0.412 -2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.753 -1.536 -2.054 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.589 -2.613 -3.435 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.117 0.547 -4.971 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.240 -2.199 -5.239 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.767 0.961 -6.775 1.00 0.00 H new ATOM 0 HH TYR A 30 7.713 0.372 -7.697 1.00 0.00 H new ATOM 457 N ALA A 31 1.807 -1.868 -5.177 1.00 0.00 N ATOM 458 CA ALA A 31 1.400 -1.777 -6.609 1.00 0.00 C ATOM 459 C ALA A 31 1.356 -0.324 -7.059 1.00 0.00 C ATOM 460 O ALA A 31 2.147 0.115 -7.871 1.00 0.00 O ATOM 461 CB ALA A 31 -0.010 -2.360 -6.682 1.00 0.00 C ATOM 0 H ALA A 31 1.139 -1.484 -4.509 1.00 0.00 H new ATOM 0 HA ALA A 31 2.105 -2.308 -7.249 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.367 -2.322 -7.711 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.006 -3.395 -6.342 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.677 -1.779 -6.045 1.00 0.00 H new ATOM 467 N TYR A 32 0.408 0.418 -6.562 1.00 0.00 N ATOM 468 CA TYR A 32 0.283 1.834 -6.989 1.00 0.00 C ATOM 469 C TYR A 32 -0.873 2.514 -6.252 1.00 0.00 C ATOM 470 O TYR A 32 -1.836 1.881 -5.870 1.00 0.00 O ATOM 471 CB TYR A 32 -0.027 1.737 -8.483 1.00 0.00 C ATOM 472 CG TYR A 32 -1.067 0.657 -8.705 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.420 0.940 -8.492 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.677 -0.625 -9.120 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.386 -0.052 -8.694 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.644 -1.617 -9.321 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.998 -1.332 -9.111 1.00 0.00 C ATOM 478 OH TYR A 32 -3.950 -2.310 -9.311 1.00 0.00 O ATOM 0 H TYR A 32 -0.283 0.105 -5.880 1.00 0.00 H new ATOM 0 HA TYR A 32 1.177 2.420 -6.776 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.394 2.694 -8.854 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.880 1.506 -9.041 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.720 1.927 -8.171 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.367 -0.846 -9.284 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.430 0.169 -8.529 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.344 -2.605 -9.639 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.513 -3.138 -9.600 1.00 0.00 H new ATOM 488 N CYS A 33 -0.796 3.802 -6.065 1.00 0.00 N ATOM 489 CA CYS A 33 -1.901 4.518 -5.370 1.00 0.00 C ATOM 490 C CYS A 33 -2.829 5.158 -6.406 1.00 0.00 C ATOM 491 O CYS A 33 -2.446 6.060 -7.124 1.00 0.00 O ATOM 492 CB CYS A 33 -1.213 5.586 -4.519 1.00 0.00 C ATOM 493 SG CYS A 33 -0.287 4.781 -3.188 1.00 0.00 S ATOM 0 H CYS A 33 -0.017 4.389 -6.363 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.512 3.855 -4.758 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.541 6.183 -5.136 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.954 6.268 -4.102 1.00 0.00 H new ATOM 498 N SER A 34 -4.042 4.687 -6.501 1.00 0.00 N ATOM 499 CA SER A 34 -4.989 5.257 -7.503 1.00 0.00 C ATOM 500 C SER A 34 -5.845 6.356 -6.868 1.00 0.00 C ATOM 501 O SER A 34 -6.974 6.580 -7.259 1.00 0.00 O ATOM 502 CB SER A 34 -5.859 4.077 -7.937 1.00 0.00 C ATOM 503 OG SER A 34 -6.965 3.960 -7.050 1.00 0.00 O ATOM 0 H SER A 34 -4.419 3.932 -5.928 1.00 0.00 H new ATOM 0 HA SER A 34 -4.471 5.715 -8.346 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.211 4.225 -8.958 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.274 3.157 -7.931 1.00 0.00 H new ATOM 0 HG SER A 34 -7.277 3.031 -7.037 1.00 0.00 H new ATOM 509 N GLY A 35 -5.317 7.047 -5.895 1.00 0.00 N ATOM 510 CA GLY A 35 -6.102 8.133 -5.242 1.00 0.00 C ATOM 511 C GLY A 35 -7.366 7.545 -4.609 1.00 0.00 C ATOM 512 O GLY A 35 -8.133 6.859 -5.255 1.00 0.00 O ATOM 0 H GLY A 35 -4.377 6.907 -5.524 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.497 8.625 -4.480 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.371 8.893 -5.976 1.00 0.00 H new ATOM 516 N GLY A 36 -7.588 7.807 -3.350 1.00 0.00 N ATOM 517 CA GLY A 36 -8.801 7.262 -2.678 1.00 0.00 C ATOM 518 C GLY A 36 -8.498 5.868 -2.126 1.00 0.00 C ATOM 519 O GLY A 36 -9.184 5.374 -1.253 1.00 0.00 O ATOM 0 H GLY A 36 -6.982 8.375 -2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -9.110 7.925 -1.870 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.629 7.212 -3.385 1.00 0.00 H new ATOM 523 N GLY A 37 -7.477 5.230 -2.628 1.00 0.00 N ATOM 524 CA GLY A 37 -7.132 3.869 -2.133 1.00 0.00 C ATOM 525 C GLY A 37 -5.938 3.331 -2.921 1.00 0.00 C ATOM 526 O GLY A 37 -5.845 3.504 -4.121 1.00 0.00 O ATOM 0 H GLY A 37 -6.867 5.593 -3.360 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.894 3.906 -1.070 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.986 3.202 -2.245 1.00 0.00 H new ATOM 530 N MET A 38 -5.025 2.680 -2.259 1.00 0.00 N ATOM 531 CA MET A 38 -3.838 2.130 -2.973 1.00 0.00 C ATOM 532 C MET A 38 -3.996 0.622 -3.166 1.00 0.00 C ATOM 533 O MET A 38 -4.885 0.007 -2.613 1.00 0.00 O ATOM 534 CB MET A 38 -2.650 2.435 -2.061 1.00 0.00 C ATOM 535 CG MET A 38 -1.447 1.594 -2.493 1.00 0.00 C ATOM 536 SD MET A 38 0.017 2.103 -1.558 1.00 0.00 S ATOM 537 CE MET A 38 1.255 1.525 -2.744 1.00 0.00 C ATOM 0 H MET A 38 -5.048 2.504 -1.255 1.00 0.00 H new ATOM 0 HA MET A 38 -3.710 2.566 -3.964 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.403 3.495 -2.110 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.907 2.216 -1.025 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.650 0.537 -2.323 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.269 1.717 -3.561 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.253 1.741 -2.363 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.147 0.450 -2.888 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.112 2.035 -3.697 1.00 0.00 H new ATOM 547 N TYR A 39 -3.144 0.021 -3.947 1.00 0.00 N ATOM 548 CA TYR A 39 -3.253 -1.447 -4.173 1.00 0.00 C ATOM 549 C TYR A 39 -1.878 -2.101 -4.059 1.00 0.00 C ATOM 550 O TYR A 39 -0.862 -1.472 -4.273 1.00 0.00 O ATOM 551 CB TYR A 39 -3.805 -1.587 -5.592 1.00 0.00 C ATOM 552 CG TYR A 39 -5.104 -0.826 -5.695 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.093 0.573 -5.748 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.319 -1.519 -5.733 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.298 1.279 -5.840 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.525 -0.813 -5.824 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.515 0.586 -5.878 1.00 0.00 C ATOM 558 OH TYR A 39 -8.703 1.282 -5.967 1.00 0.00 O ATOM 0 H TYR A 39 -2.378 0.481 -4.438 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.894 -1.935 -3.439 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.086 -1.202 -6.315 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.965 -2.638 -5.831 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.155 1.107 -5.718 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.327 -2.598 -5.692 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.290 2.358 -5.882 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.463 -1.348 -5.853 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.452 0.650 -5.984 1.00 0.00 H new ATOM 568 N CYS A 40 -1.839 -3.359 -3.718 1.00 0.00 N ATOM 569 CA CYS A 40 -0.523 -4.052 -3.585 1.00 0.00 C ATOM 570 C CYS A 40 -0.379 -5.135 -4.658 1.00 0.00 C ATOM 571 O CYS A 40 -1.255 -5.955 -4.848 1.00 0.00 O ATOM 572 CB CYS A 40 -0.540 -4.677 -2.189 1.00 0.00 C ATOM 573 SG CYS A 40 -0.662 -3.372 -0.942 1.00 0.00 S ATOM 0 H CYS A 40 -2.657 -3.937 -3.526 1.00 0.00 H new ATOM 0 HA CYS A 40 0.315 -3.368 -3.714 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.383 -5.362 -2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.366 -5.262 -2.030 1.00 0.00 H new