USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 274 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 17 CYS SG : rot 60:sc= -8.93! USER MOD Set 1.2: A 33 CYS SG : rot -111:sc= -1.18! USER MOD Set 2.1: A 10 CYS SG : rot 170:sc= -4.5! USER MOD Set 2.2: A 23 CYS SG : rot -111:sc= 1.27 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.135 (180deg=-0.135) USER MOD Single : A 2 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.51) USER MOD Single : A 3 CYS SG : rot 28:sc= -2.8! USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0516 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot 180:sc= -2.36! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= -0.195 (180deg=-0.517) USER MOD Single : A 27 ASN : amide:sc= -4.7 K(o=-4.7,f=-14!) USER MOD Single : A 31 HIS : no HE2:sc= -4.99! C(o=-5!,f=-5.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -42.395 66.255 24.899 1.00 0.00 N HETATM 2 CA PCA A 1 -43.134 65.243 25.706 1.00 0.00 C HETATM 3 CB PCA A 1 -43.264 63.960 24.866 1.00 0.00 C HETATM 4 CG PCA A 1 -42.583 64.234 23.519 1.00 0.00 C HETATM 5 CD PCA A 1 -42.044 65.677 23.572 1.00 0.00 C HETATM 6 OE PCA A 1 -42.026 66.351 22.546 1.00 0.00 O HETATM 7 C PCA A 1 -42.409 64.963 27.011 1.00 0.00 C HETATM 8 O PCA A 1 -42.969 64.338 27.911 1.00 0.00 O HETATM 0 H2 PCA A 1 -42.907 66.432 24.011 1.00 0.00 H new HETATM 0 HA PCA A 1 -44.124 65.621 25.960 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -42.792 63.118 25.372 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -44.312 63.698 24.722 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -41.773 63.526 23.345 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -43.290 64.116 22.698 1.00 0.00 H new ATOM 15 N GLN A 2 -41.136 65.360 27.088 1.00 0.00 N ATOM 16 CA GLN A 2 -40.303 65.032 28.231 1.00 0.00 C ATOM 17 C GLN A 2 -41.031 65.396 29.522 1.00 0.00 C ATOM 18 O GLN A 2 -41.391 66.558 29.710 1.00 0.00 O ATOM 19 CB GLN A 2 -38.981 65.790 28.127 1.00 0.00 C ATOM 20 CG GLN A 2 -37.978 65.201 29.118 1.00 0.00 C ATOM 21 CD GLN A 2 -37.662 63.751 28.771 1.00 0.00 C ATOM 22 OE1 GLN A 2 -38.106 62.841 29.469 1.00 0.00 O ATOM 23 NE2 GLN A 2 -36.736 63.553 27.830 1.00 0.00 N ATOM 0 H GLN A 2 -40.666 65.909 26.368 1.00 0.00 H new ATOM 0 HA GLN A 2 -40.097 63.962 28.242 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -38.589 65.722 27.112 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -39.138 66.848 28.337 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -37.061 65.790 29.108 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -38.382 65.258 30.129 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -36.397 64.339 27.275 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -36.368 62.616 27.666 1.00 0.00 H new ATOM 32 N CYS A 3 -41.008 64.480 30.496 1.00 0.00 N ATOM 33 CA CYS A 3 -41.478 64.764 31.832 1.00 0.00 C ATOM 34 C CYS A 3 -42.783 65.587 31.779 1.00 0.00 C ATOM 35 O CYS A 3 -43.568 65.237 30.876 1.00 0.00 O ATOM 36 CB CYS A 3 -40.406 65.484 32.639 1.00 0.00 C ATOM 37 SG CYS A 3 -39.530 66.786 31.718 1.00 0.00 S ATOM 0 H CYS A 3 -40.662 63.529 30.369 1.00 0.00 H new ATOM 0 HA CYS A 3 -41.693 63.820 32.333 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -40.867 65.926 33.522 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -39.679 64.752 32.992 1.00 0.00 H new ATOM 0 HG CYS A 3 -40.308 67.260 30.791 1.00 0.00 H new ATOM 42 N VAL A 4 -43.191 66.052 32.980 1.00 0.00 N ATOM 43 CA VAL A 4 -44.649 66.193 33.197 1.00 0.00 C ATOM 44 C VAL A 4 -44.879 66.741 34.594 1.00 0.00 C ATOM 45 O VAL A 4 -44.446 66.115 35.566 1.00 0.00 O ATOM 46 CB VAL A 4 -45.251 64.809 32.967 1.00 0.00 C ATOM 47 CG1 VAL A 4 -46.085 64.359 34.162 1.00 0.00 C ATOM 48 CG2 VAL A 4 -46.147 64.857 31.727 1.00 0.00 C ATOM 0 H VAL A 4 -42.588 66.318 33.759 1.00 0.00 H new ATOM 0 HA VAL A 4 -45.129 66.895 32.515 1.00 0.00 H new ATOM 0 HB VAL A 4 -44.436 64.099 32.830 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -46.499 63.370 33.965 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -45.455 64.318 35.051 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -46.898 65.066 34.325 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -46.582 63.873 31.554 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -46.944 65.584 31.882 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -45.554 65.149 30.860 1.00 0.00 H new ATOM 58 N LYS A 5 -45.320 68.002 34.682 1.00 0.00 N ATOM 59 CA LYS A 5 -45.285 68.722 35.946 1.00 0.00 C ATOM 60 C LYS A 5 -46.544 69.571 36.104 1.00 0.00 C ATOM 61 O LYS A 5 -46.666 70.582 35.407 1.00 0.00 O ATOM 62 CB LYS A 5 -44.037 69.604 35.981 1.00 0.00 C ATOM 63 CG LYS A 5 -43.900 70.340 34.652 1.00 0.00 C ATOM 64 CD LYS A 5 -43.432 71.770 34.906 1.00 0.00 C ATOM 65 CE LYS A 5 -43.914 72.669 33.769 1.00 0.00 C ATOM 66 NZ LYS A 5 -44.011 74.070 34.212 1.00 0.00 N ATOM 0 H LYS A 5 -45.700 68.534 33.899 1.00 0.00 H new ATOM 0 HA LYS A 5 -45.249 68.012 36.772 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -44.107 70.320 36.800 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -43.152 68.994 36.165 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -43.188 69.822 34.009 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -44.856 70.347 34.128 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -43.822 72.129 35.859 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -42.345 71.802 34.974 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -43.226 72.597 32.926 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -44.887 72.327 33.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -44.340 74.662 33.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -44.685 74.139 35.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -43.076 74.400 34.526 1.00 0.00 H new ATOM 80 N LYS A 6 -47.233 69.398 37.238 1.00 0.00 N ATOM 81 CA LYS A 6 -48.286 70.312 37.643 1.00 0.00 C ATOM 82 C LYS A 6 -49.518 70.111 36.766 1.00 0.00 C ATOM 83 O LYS A 6 -49.607 70.701 35.690 1.00 0.00 O ATOM 84 CB LYS A 6 -47.779 71.750 37.541 1.00 0.00 C ATOM 85 CG LYS A 6 -48.283 72.552 38.738 1.00 0.00 C ATOM 86 CD LYS A 6 -49.802 72.435 38.826 1.00 0.00 C ATOM 87 CE LYS A 6 -50.281 73.025 40.151 1.00 0.00 C ATOM 88 NZ LYS A 6 -50.866 74.361 39.949 1.00 0.00 N ATOM 0 H LYS A 6 -47.073 68.628 37.888 1.00 0.00 H new ATOM 0 HA LYS A 6 -48.566 70.110 38.677 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -46.689 71.762 37.514 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -48.126 72.204 36.613 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -47.825 72.182 39.656 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -47.993 73.598 38.636 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -50.267 72.961 37.992 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -50.102 71.390 38.751 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -51.021 72.364 40.602 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -49.445 73.091 40.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -51.185 74.742 40.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -50.150 74.995 39.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -51.677 74.291 39.302 1.00 0.00 H new ATOM 102 N ASP A 7 -50.572 69.530 37.359 1.00 0.00 N ATOM 103 CA ASP A 7 -51.768 69.213 36.596 1.00 0.00 C ATOM 104 C ASP A 7 -51.386 68.381 35.377 1.00 0.00 C ATOM 105 O ASP A 7 -52.197 68.217 34.467 1.00 0.00 O ATOM 106 CB ASP A 7 -52.454 70.512 36.173 1.00 0.00 C ATOM 107 CG ASP A 7 -53.445 70.969 37.237 1.00 0.00 C ATOM 108 OD1 ASP A 7 -53.286 70.512 38.390 1.00 0.00 O ATOM 109 OD2 ASP A 7 -54.263 71.853 36.904 1.00 0.00 O ATOM 0 H ASP A 7 -50.613 69.278 38.346 1.00 0.00 H new ATOM 0 HA ASP A 7 -52.460 68.634 37.207 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -51.706 71.287 36.009 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -52.972 70.364 35.226 1.00 0.00 H new ATOM 114 N GLU A 8 -50.202 67.763 35.423 1.00 0.00 N ATOM 115 CA GLU A 8 -49.823 66.789 34.412 1.00 0.00 C ATOM 116 C GLU A 8 -50.095 65.383 34.935 1.00 0.00 C ATOM 117 O GLU A 8 -49.937 65.135 36.130 1.00 0.00 O ATOM 118 CB GLU A 8 -48.348 66.960 34.061 1.00 0.00 C ATOM 119 CG GLU A 8 -48.167 68.217 33.213 1.00 0.00 C ATOM 120 CD GLU A 8 -47.977 67.853 31.744 1.00 0.00 C ATOM 121 OE1 GLU A 8 -48.483 66.773 31.365 1.00 0.00 O ATOM 122 OE2 GLU A 8 -47.152 68.537 31.099 1.00 0.00 O ATOM 0 H GLU A 8 -49.500 67.922 36.145 1.00 0.00 H new ATOM 0 HA GLU A 8 -50.413 66.946 33.509 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -47.753 67.034 34.971 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -47.990 66.087 33.516 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -49.037 68.864 33.323 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -47.304 68.780 33.568 1.00 0.00 H new ATOM 129 N LEU A 9 -50.732 64.555 34.103 1.00 0.00 N ATOM 130 CA LEU A 9 -51.160 63.233 34.523 1.00 0.00 C ATOM 131 C LEU A 9 -49.947 62.408 34.934 1.00 0.00 C ATOM 132 O LEU A 9 -48.936 62.400 34.237 1.00 0.00 O ATOM 133 CB LEU A 9 -51.914 62.555 33.380 1.00 0.00 C ATOM 134 CG LEU A 9 -53.394 62.913 33.463 1.00 0.00 C ATOM 135 CD1 LEU A 9 -53.617 64.295 32.854 1.00 0.00 C ATOM 136 CD2 LEU A 9 -54.212 61.881 32.691 1.00 0.00 C ATOM 0 H LEU A 9 -50.959 64.784 33.135 1.00 0.00 H new ATOM 0 HA LEU A 9 -51.828 63.316 35.381 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -51.505 62.874 32.421 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -51.787 61.474 33.437 1.00 0.00 H new ATOM 0 HG LEU A 9 -53.708 62.919 34.507 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -54.675 64.552 32.913 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -53.033 65.033 33.404 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -53.303 64.288 31.810 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -55.270 62.137 32.750 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -53.898 61.875 31.647 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -54.053 60.893 33.123 1.00 0.00 H new ATOM 148 N CYS A 10 -50.054 61.718 36.072 1.00 0.00 N ATOM 149 CA CYS A 10 -49.000 60.822 36.518 1.00 0.00 C ATOM 150 C CYS A 10 -48.544 59.959 35.346 1.00 0.00 C ATOM 151 O CYS A 10 -49.245 59.874 34.338 1.00 0.00 O ATOM 152 CB CYS A 10 -49.509 59.967 37.680 1.00 0.00 C ATOM 153 SG CYS A 10 -49.558 58.181 37.343 1.00 0.00 S ATOM 0 H CYS A 10 -50.860 61.766 36.695 1.00 0.00 H new ATOM 0 HA CYS A 10 -48.144 61.395 36.874 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -48.873 60.142 38.548 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -50.512 60.300 37.947 1.00 0.00 H new ATOM 0 HG CYS A 10 -49.796 57.537 38.447 1.00 0.00 H new ATOM 158 N ILE A 11 -47.500 59.157 35.569 1.00 0.00 N ATOM 159 CA ILE A 11 -47.080 58.159 34.601 1.00 0.00 C ATOM 160 C ILE A 11 -47.194 56.770 35.219 1.00 0.00 C ATOM 161 O ILE A 11 -46.290 56.342 35.934 1.00 0.00 O ATOM 162 CB ILE A 11 -45.643 58.443 34.170 1.00 0.00 C ATOM 163 CG1 ILE A 11 -45.577 59.770 33.424 1.00 0.00 C ATOM 164 CG2 ILE A 11 -45.146 57.319 33.268 1.00 0.00 C ATOM 165 CD1 ILE A 11 -45.775 60.923 34.405 1.00 0.00 C ATOM 0 H ILE A 11 -46.933 59.185 36.416 1.00 0.00 H new ATOM 0 HA ILE A 11 -47.723 58.201 33.722 1.00 0.00 H new ATOM 0 HB ILE A 11 -45.010 58.501 35.055 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -44.615 59.868 32.922 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -46.345 59.802 32.651 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -44.120 57.525 32.962 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -45.180 56.375 33.811 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -45.782 57.253 32.385 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -45.727 61.870 33.868 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -46.748 60.828 34.887 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -44.991 60.895 35.162 1.00 0.00 H new ATOM 177 N PRO A 12 -48.298 56.073 34.949 1.00 0.00 N ATOM 178 CA PRO A 12 -48.639 54.883 35.747 1.00 0.00 C ATOM 179 C PRO A 12 -47.944 53.661 35.180 1.00 0.00 C ATOM 180 O PRO A 12 -48.576 52.854 34.496 1.00 0.00 O ATOM 181 CB PRO A 12 -50.168 54.742 35.689 1.00 0.00 C ATOM 182 CG PRO A 12 -50.699 55.900 34.830 1.00 0.00 C ATOM 183 CD PRO A 12 -49.485 56.724 34.376 1.00 0.00 C ATOM 0 HA PRO A 12 -48.308 54.981 36.781 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -50.450 53.782 35.257 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -50.596 54.778 36.691 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -51.249 55.520 33.969 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -51.391 56.518 35.403 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -49.423 56.755 33.288 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -49.566 57.755 34.720 1.00 0.00 H new ATOM 191 N TYR A 13 -46.693 53.431 35.595 1.00 0.00 N ATOM 192 CA TYR A 13 -46.002 52.194 35.277 1.00 0.00 C ATOM 193 C TYR A 13 -44.636 52.174 35.952 1.00 0.00 C ATOM 194 O TYR A 13 -44.283 51.190 36.600 1.00 0.00 O ATOM 195 CB TYR A 13 -45.861 52.070 33.757 1.00 0.00 C ATOM 196 CG TYR A 13 -44.705 52.866 33.193 1.00 0.00 C ATOM 197 CD1 TYR A 13 -43.403 52.355 33.267 1.00 0.00 C ATOM 198 CD2 TYR A 13 -44.938 54.112 32.599 1.00 0.00 C ATOM 199 CE1 TYR A 13 -42.332 53.091 32.744 1.00 0.00 C ATOM 200 CE2 TYR A 13 -43.867 54.849 32.076 1.00 0.00 C ATOM 201 CZ TYR A 13 -42.564 54.338 32.149 1.00 0.00 C ATOM 202 OH TYR A 13 -41.522 55.055 31.641 1.00 0.00 O ATOM 0 H TYR A 13 -46.146 54.089 36.150 1.00 0.00 H new ATOM 0 HA TYR A 13 -46.576 51.345 35.647 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -45.730 51.020 33.496 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -46.786 52.403 33.286 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -43.225 51.394 33.727 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -45.942 54.505 32.544 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -41.328 52.697 32.799 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -44.046 55.810 31.617 1.00 0.00 H new ATOM 0 HH TYR A 13 -41.856 55.896 31.264 1.00 0.00 H new ATOM 212 N TYR A 14 -43.966 53.329 35.971 1.00 0.00 N ATOM 213 CA TYR A 14 -42.696 53.466 36.657 1.00 0.00 C ATOM 214 C TYR A 14 -42.037 54.783 36.264 1.00 0.00 C ATOM 215 O TYR A 14 -41.243 54.822 35.327 1.00 0.00 O ATOM 216 CB TYR A 14 -41.792 52.284 36.290 1.00 0.00 C ATOM 217 CG TYR A 14 -41.720 51.231 37.374 1.00 0.00 C ATOM 218 CD1 TYR A 14 -41.524 51.611 38.708 1.00 0.00 C ATOM 219 CD2 TYR A 14 -41.849 49.877 37.042 1.00 0.00 C ATOM 220 CE1 TYR A 14 -41.457 50.635 39.711 1.00 0.00 C ATOM 221 CE2 TYR A 14 -41.783 48.901 38.045 1.00 0.00 C ATOM 222 CZ TYR A 14 -41.586 49.280 39.379 1.00 0.00 C ATOM 223 OH TYR A 14 -41.521 48.330 40.355 1.00 0.00 O ATOM 0 H TYR A 14 -44.291 54.181 35.515 1.00 0.00 H new ATOM 0 HA TYR A 14 -42.858 53.468 37.735 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -42.158 51.826 35.371 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -40.787 52.653 36.084 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -41.425 52.656 38.963 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -41.999 49.585 36.013 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -41.306 50.927 40.740 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -41.884 47.857 37.790 1.00 0.00 H new ATOM 0 HH TYR A 14 -41.630 47.442 39.955 1.00 0.00 H new ATOM 233 N LEU A 15 -42.291 55.834 37.047 1.00 0.00 N ATOM 234 CA LEU A 15 -41.639 57.114 36.838 1.00 0.00 C ATOM 235 C LEU A 15 -42.181 58.137 37.829 1.00 0.00 C ATOM 236 O LEU A 15 -43.214 57.913 38.454 1.00 0.00 O ATOM 237 CB LEU A 15 -41.879 57.574 35.401 1.00 0.00 C ATOM 238 CG LEU A 15 -40.556 58.018 34.783 1.00 0.00 C ATOM 239 CD1 LEU A 15 -40.403 57.386 33.401 1.00 0.00 C ATOM 240 CD2 LEU A 15 -40.541 59.538 34.651 1.00 0.00 C ATOM 0 H LEU A 15 -42.945 55.817 37.830 1.00 0.00 H new ATOM 0 HA LEU A 15 -40.566 57.013 37.001 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -42.312 56.763 34.816 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -42.594 58.396 35.385 1.00 0.00 H new ATOM 0 HG LEU A 15 -39.732 57.701 35.422 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -39.458 57.703 32.959 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -40.414 56.300 33.494 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -41.227 57.704 32.762 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -39.596 59.856 34.210 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -41.365 59.856 34.012 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -40.651 59.990 35.637 1.00 0.00 H new ATOM 252 N ASP A 16 -41.504 59.284 37.930 1.00 0.00 N ATOM 253 CA ASP A 16 -41.898 60.323 38.863 1.00 0.00 C ATOM 254 C ASP A 16 -41.919 61.671 38.153 1.00 0.00 C ATOM 255 O ASP A 16 -41.125 61.905 37.244 1.00 0.00 O ATOM 256 CB ASP A 16 -40.917 60.346 40.036 1.00 0.00 C ATOM 257 CG ASP A 16 -39.527 60.761 39.569 1.00 0.00 C ATOM 258 OD1 ASP A 16 -38.864 59.907 38.941 1.00 0.00 O ATOM 259 OD2 ASP A 16 -39.104 61.868 39.969 1.00 0.00 O ATOM 0 H ASP A 16 -40.680 59.509 37.373 1.00 0.00 H new ATOM 0 HA ASP A 16 -42.899 60.119 39.244 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -41.271 61.039 40.799 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -40.871 59.360 40.498 1.00 0.00 H new ATOM 264 N CYS A 17 -42.914 62.499 38.478 1.00 0.00 N ATOM 265 CA CYS A 17 -43.044 63.810 37.870 1.00 0.00 C ATOM 266 C CYS A 17 -41.908 64.711 38.335 1.00 0.00 C ATOM 267 O CYS A 17 -41.152 64.342 39.232 1.00 0.00 O ATOM 268 CB CYS A 17 -44.402 64.411 38.251 1.00 0.00 C ATOM 269 SG CYS A 17 -44.409 66.224 38.326 1.00 0.00 S ATOM 0 H CYS A 17 -43.639 62.278 39.161 1.00 0.00 H new ATOM 0 HA CYS A 17 -42.988 63.721 36.785 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -45.149 64.084 37.527 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -44.704 64.016 39.221 1.00 0.00 H new ATOM 0 HG CYS A 17 -44.087 66.708 37.163 1.00 0.00 H new ATOM 274 N CYS A 18 -41.721 65.840 37.647 1.00 0.00 N ATOM 275 CA CYS A 18 -40.620 66.738 37.939 1.00 0.00 C ATOM 276 C CYS A 18 -40.648 67.133 39.412 1.00 0.00 C ATOM 277 O CYS A 18 -41.684 67.578 39.906 1.00 0.00 O ATOM 278 CB CYS A 18 -40.729 67.981 37.049 1.00 0.00 C ATOM 279 SG CYS A 18 -40.590 67.628 35.274 1.00 0.00 S ATOM 0 H CYS A 18 -42.324 66.147 36.884 1.00 0.00 H new ATOM 0 HA CYS A 18 -39.675 66.236 37.734 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -41.685 68.469 37.239 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -39.949 68.688 37.331 1.00 0.00 H new ATOM 0 HG CYS A 18 -40.696 68.736 34.602 1.00 0.00 H new ATOM 284 N GLU A 19 -39.465 67.213 40.023 1.00 0.00 N ATOM 285 CA GLU A 19 -39.335 67.731 41.376 1.00 0.00 C ATOM 286 C GLU A 19 -39.565 69.236 41.364 1.00 0.00 C ATOM 287 O GLU A 19 -39.023 69.920 40.495 1.00 0.00 O ATOM 288 CB GLU A 19 -37.938 67.392 41.896 1.00 0.00 C ATOM 289 CG GLU A 19 -37.725 68.011 43.273 1.00 0.00 C ATOM 290 CD GLU A 19 -38.171 67.054 44.375 1.00 0.00 C ATOM 291 OE1 GLU A 19 -39.130 66.299 44.102 1.00 0.00 O ATOM 292 OE2 GLU A 19 -37.737 67.289 45.525 1.00 0.00 O ATOM 0 H GLU A 19 -38.584 66.924 39.597 1.00 0.00 H new ATOM 0 HA GLU A 19 -40.077 67.279 42.034 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -37.815 66.310 41.952 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -37.184 67.763 41.202 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -36.672 68.259 43.406 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -38.284 68.944 43.347 1.00 0.00 H new ATOM 299 N PRO A 20 -40.441 69.742 42.232 1.00 0.00 N ATOM 300 CA PRO A 20 -40.882 68.982 43.411 1.00 0.00 C ATOM 301 C PRO A 20 -42.083 68.127 43.057 1.00 0.00 C ATOM 302 O PRO A 20 -42.398 67.171 43.765 1.00 0.00 O ATOM 303 CB PRO A 20 -41.227 70.015 44.496 1.00 0.00 C ATOM 304 CG PRO A 20 -41.004 71.407 43.883 1.00 0.00 C ATOM 305 CD PRO A 20 -40.514 71.197 42.444 1.00 0.00 C ATOM 0 HA PRO A 20 -40.106 68.305 43.768 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -42.260 69.899 44.823 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -40.597 69.876 45.375 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -41.928 71.985 43.894 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -40.270 71.969 44.461 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -41.197 71.659 41.731 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -39.538 71.659 42.296 1.00 0.00 H new ATOM 313 N LEU A 21 -42.822 68.530 42.020 1.00 0.00 N ATOM 314 CA LEU A 21 -44.047 67.852 41.641 1.00 0.00 C ATOM 315 C LEU A 21 -43.800 66.348 41.568 1.00 0.00 C ATOM 316 O LEU A 21 -42.647 65.921 41.510 1.00 0.00 O ATOM 317 CB LEU A 21 -44.529 68.389 40.295 1.00 0.00 C ATOM 318 CG LEU A 21 -44.878 69.868 40.434 1.00 0.00 C ATOM 319 CD1 LEU A 21 -44.649 70.572 39.100 1.00 0.00 C ATOM 320 CD2 LEU A 21 -46.343 70.009 40.840 1.00 0.00 C ATOM 0 H LEU A 21 -42.585 69.328 41.430 1.00 0.00 H new ATOM 0 HA LEU A 21 -44.819 68.038 42.388 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -43.754 68.256 39.540 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -45.401 67.828 39.959 1.00 0.00 H new ATOM 0 HG LEU A 21 -44.245 70.321 41.197 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -44.898 71.629 39.199 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -43.603 70.471 38.810 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -45.282 70.120 38.337 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -46.593 71.065 40.939 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -46.977 69.556 40.078 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -46.506 69.506 41.793 1.00 0.00 H new ATOM 332 N GLU A 22 -44.849 65.563 41.826 1.00 0.00 N ATOM 333 CA GLU A 22 -44.713 64.124 41.954 1.00 0.00 C ATOM 334 C GLU A 22 -45.856 63.432 41.222 1.00 0.00 C ATOM 335 O GLU A 22 -46.975 63.937 41.199 1.00 0.00 O ATOM 336 CB GLU A 22 -44.710 63.747 43.435 1.00 0.00 C ATOM 337 CG GLU A 22 -44.714 62.226 43.572 1.00 0.00 C ATOM 338 CD GLU A 22 -44.858 61.814 45.032 1.00 0.00 C ATOM 339 OE1 GLU A 22 -45.287 62.681 45.824 1.00 0.00 O ATOM 340 OE2 GLU A 22 -44.640 60.614 45.304 1.00 0.00 O ATOM 0 H GLU A 22 -45.801 65.908 41.949 1.00 0.00 H new ATOM 0 HA GLU A 22 -43.773 63.799 41.507 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -43.831 64.165 43.926 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -45.584 64.170 43.931 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -45.533 61.806 42.989 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -43.790 61.817 43.164 1.00 0.00 H new ATOM 347 N CYS A 23 -45.571 62.268 40.636 1.00 0.00 N ATOM 348 CA CYS A 23 -46.591 61.478 39.970 1.00 0.00 C ATOM 349 C CYS A 23 -47.125 60.427 40.940 1.00 0.00 C ATOM 350 O CYS A 23 -46.339 59.639 41.467 1.00 0.00 O ATOM 351 CB CYS A 23 -46.000 60.828 38.719 1.00 0.00 C ATOM 352 SG CYS A 23 -46.051 59.011 38.706 1.00 0.00 S ATOM 0 H CYS A 23 -44.638 61.856 40.613 1.00 0.00 H new ATOM 0 HA CYS A 23 -47.419 62.116 39.661 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -46.537 61.199 37.846 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -44.963 61.149 38.615 1.00 0.00 H new ATOM 0 HG CYS A 23 -44.843 58.542 38.811 1.00 0.00 H new ATOM 357 N LYS A 24 -48.448 60.237 40.939 1.00 0.00 N ATOM 358 CA LYS A 24 -49.056 59.148 41.681 1.00 0.00 C ATOM 359 C LYS A 24 -50.546 59.069 41.361 1.00 0.00 C ATOM 360 O LYS A 24 -50.986 59.626 40.355 1.00 0.00 O ATOM 361 CB LYS A 24 -48.833 59.362 43.177 1.00 0.00 C ATOM 362 CG LYS A 24 -48.056 58.181 43.753 1.00 0.00 C ATOM 363 CD LYS A 24 -48.401 58.013 45.229 1.00 0.00 C ATOM 364 CE LYS A 24 -49.492 56.955 45.381 1.00 0.00 C ATOM 365 NZ LYS A 24 -49.245 56.110 46.562 1.00 0.00 N ATOM 0 H LYS A 24 -49.109 60.825 40.432 1.00 0.00 H new ATOM 0 HA LYS A 24 -48.593 58.205 41.390 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -48.283 60.288 43.344 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -49.791 59.463 43.687 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -48.300 57.270 43.206 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -46.985 58.345 43.636 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -47.514 57.718 45.789 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -48.740 58.962 45.644 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -50.464 57.440 45.473 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -49.529 56.334 44.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -49.999 55.399 46.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -48.327 55.631 46.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -49.233 56.703 47.417 1.00 0.00 H new ATOM 379 N LYS A 25 -51.256 58.187 42.071 1.00 0.00 N ATOM 380 CA LYS A 25 -52.620 57.838 41.708 1.00 0.00 C ATOM 381 C LYS A 25 -53.541 58.072 42.899 1.00 0.00 C ATOM 382 O LYS A 25 -53.476 57.338 43.883 1.00 0.00 O ATOM 383 CB LYS A 25 -52.658 56.373 41.274 1.00 0.00 C ATOM 384 CG LYS A 25 -54.082 55.996 40.878 1.00 0.00 C ATOM 385 CD LYS A 25 -54.123 54.529 40.459 1.00 0.00 C ATOM 386 CE LYS A 25 -53.512 53.666 41.561 1.00 0.00 C ATOM 387 NZ LYS A 25 -54.116 53.974 42.869 1.00 0.00 N ATOM 0 H LYS A 25 -50.903 57.706 42.898 1.00 0.00 H new ATOM 0 HA LYS A 25 -52.961 58.462 40.882 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -51.982 56.214 40.434 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -52.314 55.733 42.086 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -54.760 56.165 41.714 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -54.422 56.629 40.058 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -55.152 54.222 40.271 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -53.574 54.391 39.528 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -53.661 52.612 41.327 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -52.436 53.834 41.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -54.119 53.118 43.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -53.563 54.718 43.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -55.093 54.303 42.731 1.00 0.00 H new ATOM 401 N VAL A 26 -54.489 59.000 42.748 1.00 0.00 N ATOM 402 CA VAL A 26 -55.510 59.221 43.757 1.00 0.00 C ATOM 403 C VAL A 26 -56.607 58.169 43.611 1.00 0.00 C ATOM 404 O VAL A 26 -57.150 57.707 44.613 1.00 0.00 O ATOM 405 CB VAL A 26 -56.087 60.626 43.597 1.00 0.00 C ATOM 406 CG1 VAL A 26 -56.846 61.010 44.864 1.00 0.00 C ATOM 407 CG2 VAL A 26 -54.951 61.618 43.362 1.00 0.00 C ATOM 0 H VAL A 26 -54.565 59.608 41.933 1.00 0.00 H new ATOM 0 HA VAL A 26 -55.073 59.133 44.752 1.00 0.00 H new ATOM 0 HB VAL A 26 -56.768 60.646 42.746 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -57.258 62.013 44.751 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -57.657 60.301 45.032 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -56.166 60.991 45.715 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -55.362 62.621 43.248 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -54.270 61.600 44.213 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -54.409 61.343 42.457 1.00 0.00 H new ATOM 417 N ASN A 27 -56.722 57.607 42.406 1.00 0.00 N ATOM 418 CA ASN A 27 -57.652 56.522 42.152 1.00 0.00 C ATOM 419 C ASN A 27 -57.410 55.952 40.760 1.00 0.00 C ATOM 420 O ASN A 27 -56.596 56.480 40.005 1.00 0.00 O ATOM 421 CB ASN A 27 -59.083 57.047 42.280 1.00 0.00 C ATOM 422 CG ASN A 27 -59.238 58.373 41.547 1.00 0.00 C ATOM 423 OD1 ASN A 27 -59.288 58.403 40.320 1.00 0.00 O ATOM 424 ND2 ASN A 27 -59.404 59.458 42.307 1.00 0.00 N ATOM 0 H ASN A 27 -56.177 57.892 41.592 1.00 0.00 H new ATOM 0 HA ASN A 27 -57.501 55.725 42.880 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -59.781 56.316 41.872 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -59.335 57.176 43.332 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -59.581 60.363 41.872 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -59.353 59.382 43.323 1.00 0.00 H new ATOM 431 N TRP A 28 -58.038 54.810 40.466 1.00 0.00 N ATOM 432 CA TRP A 28 -57.938 54.212 39.146 1.00 0.00 C ATOM 433 C TRP A 28 -58.719 55.049 38.139 1.00 0.00 C ATOM 434 O TRP A 28 -58.332 55.121 36.973 1.00 0.00 O ATOM 435 CB TRP A 28 -58.485 52.782 39.197 1.00 0.00 C ATOM 436 CG TRP A 28 -57.507 51.758 39.690 1.00 0.00 C ATOM 437 CD1 TRP A 28 -56.902 50.825 38.933 1.00 0.00 C ATOM 438 CD2 TRP A 28 -57.019 51.551 41.053 1.00 0.00 C ATOM 439 NE1 TRP A 28 -55.930 50.192 39.682 1.00 0.00 N ATOM 440 CE2 TRP A 28 -55.992 50.570 41.010 1.00 0.00 C ATOM 441 CE3 TRP A 28 -57.321 52.103 42.308 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -55.309 50.156 42.161 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -56.641 51.704 43.466 1.00 0.00 C ATOM 444 CH2 TRP A 28 -55.638 50.727 43.399 1.00 0.00 C ATOM 0 H TRP A 28 -58.616 54.289 41.125 1.00 0.00 H new ATOM 0 HA TRP A 28 -56.894 54.182 38.833 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -59.364 52.766 39.841 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -58.817 52.498 38.198 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -57.139 50.606 37.902 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -55.253 49.530 39.304 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -58.095 52.852 42.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -54.536 49.404 42.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -56.891 52.152 44.416 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -55.122 50.416 44.295 1.00 0.00 H new ATOM 455 N TRP A 29 -59.632 55.882 38.645 1.00 0.00 N ATOM 456 CA TRP A 29 -60.377 56.799 37.808 1.00 0.00 C ATOM 457 C TRP A 29 -59.501 57.960 37.356 1.00 0.00 C ATOM 458 O TRP A 29 -59.974 58.809 36.598 1.00 0.00 O ATOM 459 CB TRP A 29 -61.590 57.319 38.594 1.00 0.00 C ATOM 460 CG TRP A 29 -62.628 56.277 38.885 1.00 0.00 C ATOM 461 CD1 TRP A 29 -62.486 55.251 39.743 1.00 0.00 C ATOM 462 CD2 TRP A 29 -63.972 56.150 38.323 1.00 0.00 C ATOM 463 NE1 TRP A 29 -63.552 54.386 39.599 1.00 0.00 N ATOM 464 CE2 TRP A 29 -64.521 54.916 38.766 1.00 0.00 C ATOM 465 CE3 TRP A 29 -64.766 56.929 37.468 1.00 0.00 C ATOM 466 CZ2 TRP A 29 -65.799 54.489 38.383 1.00 0.00 C ATOM 467 CZ3 TRP A 29 -66.043 56.512 37.071 1.00 0.00 C ATOM 468 CH2 TRP A 29 -66.567 55.295 37.532 1.00 0.00 C ATOM 0 H TRP A 29 -59.867 55.933 39.636 1.00 0.00 H new ATOM 0 HA TRP A 29 -60.715 56.273 36.915 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -61.243 57.743 39.536 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -62.053 58.129 38.031 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -61.667 55.124 40.435 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -63.617 53.473 40.049 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -64.384 57.872 37.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -66.189 53.547 38.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -66.627 57.131 36.406 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -67.556 54.981 37.233 1.00 0.00 H new ATOM 479 N ASP A 30 -58.319 58.105 37.963 1.00 0.00 N ATOM 480 CA ASP A 30 -57.513 59.296 37.767 1.00 0.00 C ATOM 481 C ASP A 30 -56.043 58.999 38.066 1.00 0.00 C ATOM 482 O ASP A 30 -55.726 58.686 39.218 1.00 0.00 O ATOM 483 CB ASP A 30 -58.023 60.411 38.681 1.00 0.00 C ATOM 484 CG ASP A 30 -59.462 60.776 38.341 1.00 0.00 C ATOM 485 OD1 ASP A 30 -59.662 61.285 37.216 1.00 0.00 O ATOM 486 OD2 ASP A 30 -60.348 60.359 39.121 1.00 0.00 O ATOM 0 H ASP A 30 -57.908 57.412 38.589 1.00 0.00 H new ATOM 0 HA ASP A 30 -57.594 59.616 36.728 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -57.961 60.091 39.721 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -57.387 61.290 38.579 1.00 0.00 H new ATOM 491 N HIS A 31 -55.159 59.493 37.191 1.00 0.00 N ATOM 492 CA HIS A 31 -53.741 59.580 37.504 1.00 0.00 C ATOM 493 C HIS A 31 -53.273 61.017 37.283 1.00 0.00 C ATOM 494 O HIS A 31 -53.824 61.693 36.411 1.00 0.00 O ATOM 495 CB HIS A 31 -52.966 58.617 36.604 1.00 0.00 C ATOM 496 CG HIS A 31 -53.412 57.186 36.768 1.00 0.00 C ATOM 497 ND1 HIS A 31 -53.938 56.453 35.716 1.00 0.00 N ATOM 498 CD2 HIS A 31 -53.179 56.276 37.775 1.00 0.00 C ATOM 499 CE1 HIS A 31 -54.174 55.212 36.171 1.00 0.00 C ATOM 500 NE2 HIS A 31 -53.617 55.014 37.369 1.00 0.00 N ATOM 0 H HIS A 31 -55.407 59.836 36.263 1.00 0.00 H new ATOM 0 HA HIS A 31 -53.564 59.305 38.544 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -53.092 58.916 35.564 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -51.902 58.691 36.830 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -54.113 56.793 34.771 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -52.728 56.503 38.730 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -54.743 54.467 35.635 1.00 0.00 H new ATOM 508 N LYS A 32 -52.510 61.551 38.243 1.00 0.00 N ATOM 509 CA LYS A 32 -52.236 62.977 38.277 1.00 0.00 C ATOM 510 C LYS A 32 -50.917 63.246 38.995 1.00 0.00 C ATOM 511 O LYS A 32 -50.546 62.486 39.891 1.00 0.00 O ATOM 512 CB LYS A 32 -53.387 63.692 38.986 1.00 0.00 C ATOM 513 CG LYS A 32 -54.667 63.526 38.173 1.00 0.00 C ATOM 514 CD LYS A 32 -55.762 64.407 38.767 1.00 0.00 C ATOM 515 CE LYS A 32 -56.968 64.424 37.829 1.00 0.00 C ATOM 516 NZ LYS A 32 -56.857 65.517 36.849 1.00 0.00 N ATOM 0 H LYS A 32 -52.078 61.016 38.997 1.00 0.00 H new ATOM 0 HA LYS A 32 -52.150 63.355 37.258 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -53.523 63.281 39.986 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -53.154 64.750 39.105 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -54.489 63.800 37.133 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -54.982 62.482 38.178 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -56.055 64.030 39.747 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -55.388 65.420 38.914 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -57.042 63.469 37.308 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -57.883 64.542 38.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -57.688 65.508 36.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -56.810 66.428 37.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -55.995 65.388 36.282 1.00 0.00 H new ATOM 530 N CYS A 33 -50.383 64.458 38.807 1.00 0.00 N ATOM 531 CA CYS A 33 -49.271 64.933 39.612 1.00 0.00 C ATOM 532 C CYS A 33 -49.742 65.161 41.046 1.00 0.00 C ATOM 533 O CYS A 33 -50.794 64.646 41.426 1.00 0.00 O ATOM 534 CB CYS A 33 -48.730 66.232 39.009 1.00 0.00 C ATOM 535 SG CYS A 33 -47.721 65.984 37.519 1.00 0.00 S ATOM 0 H CYS A 33 -50.708 65.121 38.103 1.00 0.00 H new ATOM 0 HA CYS A 33 -48.473 64.190 39.622 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -49.568 66.885 38.765 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -48.132 66.749 39.760 1.00 0.00 H new ATOM 0 HG CYS A 33 -46.480 66.264 37.784 1.00 0.00 H new ATOM 540 N ILE A 34 -48.839 65.664 41.891 1.00 0.00 N ATOM 541 CA ILE A 34 -49.089 65.739 43.321 1.00 0.00 C ATOM 542 C ILE A 34 -48.421 66.986 43.888 1.00 0.00 C ATOM 543 O ILE A 34 -49.089 67.985 44.143 1.00 0.00 O ATOM 544 CB ILE A 34 -48.562 64.473 43.989 1.00 0.00 C ATOM 545 CG1 ILE A 34 -49.490 63.302 43.683 1.00 0.00 C ATOM 546 CG2 ILE A 34 -48.474 64.672 45.498 1.00 0.00 C ATOM 547 CD1 ILE A 34 -48.897 62.450 42.565 1.00 0.00 C ATOM 0 H ILE A 34 -47.929 66.024 41.603 1.00 0.00 H new ATOM 0 HA ILE A 34 -50.159 65.810 43.516 1.00 0.00 H new ATOM 0 HB ILE A 34 -47.567 64.259 43.599 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -49.633 62.696 44.578 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -50.472 63.672 43.389 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -48.097 63.762 45.964 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -47.798 65.499 45.717 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -49.464 64.898 45.894 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -49.564 61.615 42.351 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -48.777 63.058 41.668 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -47.925 62.067 42.876 1.00 0.00 H new ATOM 559 N GLY A 35 -47.105 66.915 44.098 1.00 0.00 N ATOM 560 CA GLY A 35 -46.372 68.008 44.708 1.00 0.00 C ATOM 561 C GLY A 35 -46.152 67.724 46.188 1.00 0.00 C ATOM 562 O GLY A 35 -46.627 68.547 47.000 1.00 0.00 O ATOM 563 OXT GLY A 35 -45.615 66.632 46.480 1.00 0.00 O ATOM 0 H GLY A 35 -46.531 66.108 43.852 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -45.413 68.138 44.207 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -46.924 68.940 44.586 1.00 0.00 H new TER 567 GLY A 35