USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 278 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 1 ALA N :NH3+ -125:sc= 0.177 (180deg=0.0292) USER MOD Single : A 2 THR OG1 : rot 173:sc= 0.903 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.168 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.113 X(o=-0.11,f=-0.16) USER MOD Single : A 14 SER OG : rot 180:sc= 0.121 USER MOD Single : A 19 HIS :FLIP no HE2:sc= 0.115 F(o=-0.52,f=0.11) USER MOD Single : A 25 ASN : amide:sc= 1.19 K(o=1.2,f=-6.1!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00731 K(o=-0.0073,f=-1.3!) USER MOD Single : A 40 ASN : amide:sc= -0.156 K(o=-0.16,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.700 -0.395 -8.791 1.00 0.00 N ATOM 2 CA ALA A 1 2.160 -0.287 -7.372 1.00 25.00 C ATOM 3 C ALA A 1 2.090 -1.653 -6.710 1.00 25.00 C ATOM 4 O ALA A 1 1.724 -2.611 -7.375 1.00 25.00 O ATOM 5 CB ALA A 1 1.291 0.757 -6.602 1.00 25.00 C ATOM 0 H1 ALA A 1 2.436 -0.021 -9.424 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.519 -1.393 -9.022 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.825 0.153 -8.915 1.00 0.00 H new ATOM 0 HA ALA A 1 3.194 0.057 -7.349 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.635 0.827 -5.570 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.383 1.731 -7.082 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.247 0.443 -6.616 1.00 25.00 H new ATOM 13 N THR A 2 2.411 -1.754 -5.425 1.00 25.00 N ATOM 14 CA THR A 2 2.357 -3.040 -4.720 1.00 25.00 C ATOM 15 C THR A 2 1.364 -2.994 -3.558 1.00 25.00 C ATOM 16 O THR A 2 0.966 -1.916 -3.107 1.00 25.00 O ATOM 17 CB THR A 2 3.757 -3.475 -4.195 1.00 25.00 C ATOM 18 OG1 THR A 2 3.641 -4.771 -3.614 1.00 25.00 O ATOM 19 CG2 THR A 2 4.296 -2.519 -3.130 1.00 25.00 C ATOM 0 H THR A 2 2.711 -0.968 -4.848 1.00 25.00 H new ATOM 0 HA THR A 2 2.019 -3.779 -5.447 1.00 25.00 H new ATOM 0 HB THR A 2 4.448 -3.470 -5.038 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.532 -5.104 -3.376 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.274 -2.863 -2.794 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.389 -1.518 -3.553 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.610 -2.493 -2.283 1.00 25.00 H new ATOM 27 N CYS A 3 0.962 -4.177 -3.118 1.00 25.00 N ATOM 28 CA CYS A 3 0.033 -4.376 -2.012 1.00 25.00 C ATOM 29 C CYS A 3 0.829 -4.896 -0.802 1.00 25.00 C ATOM 30 O CYS A 3 0.273 -5.160 0.263 1.00 25.00 O ATOM 31 CB CYS A 3 -1.023 -5.406 -2.449 1.00 25.00 C ATOM 32 SG CYS A 3 -2.463 -5.583 -1.346 1.00 25.00 S ATOM 0 H CYS A 3 1.282 -5.052 -3.532 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.466 -3.447 -1.738 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.381 -5.132 -3.442 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.538 -6.378 -2.542 1.00 25.00 H new ATOM 37 N ASP A 4 2.130 -5.070 -0.999 1.00 25.00 N ATOM 38 CA ASP A 4 3.018 -5.611 0.035 1.00 25.00 C ATOM 39 C ASP A 4 3.159 -4.718 1.252 1.00 25.00 C ATOM 40 O ASP A 4 3.101 -3.494 1.161 1.00 25.00 O ATOM 41 CB ASP A 4 4.432 -5.802 -0.521 1.00 25.00 C ATOM 42 CG ASP A 4 4.513 -6.920 -1.527 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.884 -7.969 -1.294 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.188 -6.739 -2.562 1.00 25.00 O ATOM 0 H ASP A 4 2.602 -4.843 -1.874 1.00 25.00 H new ATOM 0 HA ASP A 4 2.555 -6.551 0.334 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.763 -4.874 -0.987 1.00 25.00 H new ATOM 0 HB3 ASP A 4 5.117 -6.008 0.301 1.00 25.00 H new ATOM 49 N LEU A 5 3.480 -5.353 2.370 1.00 25.00 N ATOM 50 CA LEU A 5 3.828 -4.660 3.610 1.00 25.00 C ATOM 51 C LEU A 5 5.316 -4.869 3.826 1.00 25.00 C ATOM 52 O LEU A 5 5.806 -5.176 4.906 1.00 25.00 O ATOM 53 CB LEU A 5 2.997 -5.207 4.780 1.00 25.00 C ATOM 54 CG LEU A 5 3.026 -6.742 4.940 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.312 -7.144 6.376 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.695 -7.349 4.484 1.00 25.00 C ATOM 0 H LEU A 5 3.508 -6.370 2.447 1.00 25.00 H new ATOM 0 HA LEU A 5 3.607 -3.595 3.548 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.356 -4.754 5.704 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.962 -4.890 4.650 1.00 25.00 H new ATOM 0 HG LEU A 5 3.831 -7.126 4.313 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.325 -8.231 6.454 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.281 -6.747 6.679 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.535 -6.743 7.028 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.730 -8.432 4.602 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.884 -6.944 5.089 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.523 -7.104 3.436 1.00 25.00 H new ATOM 68 N LEU A 6 6.020 -4.686 2.729 1.00 25.00 N ATOM 69 CA LEU A 6 7.471 -4.870 2.677 1.00 25.00 C ATOM 70 C LEU A 6 8.137 -3.736 3.436 1.00 25.00 C ATOM 71 O LEU A 6 9.207 -3.877 4.010 1.00 25.00 O ATOM 72 CB LEU A 6 7.932 -4.861 1.211 1.00 25.00 C ATOM 73 CG LEU A 6 9.427 -5.116 0.944 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.864 -6.501 1.425 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.697 -4.981 -0.553 1.00 25.00 C ATOM 0 H LEU A 6 5.608 -4.404 1.839 1.00 25.00 H new ATOM 0 HA LEU A 6 7.745 -5.822 3.131 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.359 -5.615 0.672 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.672 -3.894 0.780 1.00 25.00 H new ATOM 0 HG LEU A 6 10.003 -4.378 1.502 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.925 -6.640 1.218 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.690 -6.585 2.498 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.289 -7.266 0.903 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.754 -5.160 -0.750 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.098 -5.710 -1.098 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.432 -3.976 -0.881 1.00 25.00 H new ATOM 87 N SER A 7 7.462 -2.601 3.431 1.00 25.00 N ATOM 88 CA SER A 7 7.969 -1.383 4.052 1.00 25.00 C ATOM 89 C SER A 7 7.719 -1.269 5.541 1.00 25.00 C ATOM 90 O SER A 7 7.847 -0.188 6.114 1.00 25.00 O ATOM 91 CB SER A 7 7.289 -0.200 3.390 1.00 25.00 C ATOM 92 OG SER A 7 7.400 -0.288 1.977 1.00 25.00 O ATOM 0 H SER A 7 6.545 -2.494 2.997 1.00 25.00 H new ATOM 0 HA SER A 7 9.050 -1.406 3.916 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.238 -0.170 3.677 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.741 0.729 3.739 1.00 25.00 H new ATOM 0 HG SER A 7 6.955 0.482 1.565 1.00 25.00 H new ATOM 98 N GLY A 8 7.292 -2.350 6.159 1.00 25.00 N ATOM 99 CA GLY A 8 6.885 -2.259 7.539 1.00 25.00 C ATOM 100 C GLY A 8 5.393 -2.095 7.476 1.00 25.00 C ATOM 101 O GLY A 8 4.661 -2.972 7.029 1.00 25.00 O ATOM 0 H GLY A 8 7.220 -3.277 5.739 1.00 25.00 H new ATOM 0 HA2 GLY A 8 7.164 -3.154 8.096 1.00 25.00 H new ATOM 0 HA3 GLY A 8 7.357 -1.413 8.038 1.00 25.00 H new ATOM 105 N THR A 9 4.947 -0.983 8.019 1.00 25.00 N ATOM 106 CA THR A 9 3.556 -0.609 8.027 1.00 25.00 C ATOM 107 C THR A 9 2.871 -0.714 6.675 1.00 25.00 C ATOM 108 O THR A 9 3.486 -0.796 5.613 1.00 25.00 O ATOM 109 CB THR A 9 3.412 0.821 8.570 1.00 25.00 C ATOM 110 OG1 THR A 9 2.389 1.547 7.884 1.00 25.00 O ATOM 111 CG2 THR A 9 4.715 1.635 8.465 1.00 25.00 C ATOM 0 H THR A 9 5.555 -0.303 8.475 1.00 25.00 H new ATOM 0 HA THR A 9 3.053 -1.328 8.674 1.00 25.00 H new ATOM 0 HB THR A 9 3.150 0.698 9.621 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.324 2.451 8.256 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.552 2.636 8.864 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.500 1.140 9.037 1.00 25.00 H new ATOM 0 HG23 THR A 9 5.017 1.706 7.420 1.00 25.00 H new ATOM 119 N GLY A 10 1.558 -0.790 6.773 1.00 25.00 N ATOM 120 CA GLY A 10 0.729 -1.107 5.620 1.00 25.00 C ATOM 121 C GLY A 10 0.284 -2.557 5.668 1.00 25.00 C ATOM 122 O GLY A 10 -0.190 -3.115 4.685 1.00 25.00 O ATOM 0 H GLY A 10 1.040 -0.637 7.638 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.143 -0.453 5.601 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.286 -0.922 4.702 1.00 25.00 H new ATOM 126 N VAL A 11 0.441 -3.162 6.842 1.00 25.00 N ATOM 127 CA VAL A 11 0.084 -4.563 7.085 1.00 25.00 C ATOM 128 C VAL A 11 -1.355 -4.854 6.684 1.00 25.00 C ATOM 129 O VAL A 11 -1.672 -5.894 6.101 1.00 25.00 O ATOM 130 CB VAL A 11 0.304 -4.906 8.579 1.00 25.00 C ATOM 131 CG1 VAL A 11 0.000 -6.383 8.870 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.749 -4.560 9.005 1.00 25.00 C ATOM 0 H VAL A 11 0.823 -2.691 7.662 1.00 25.00 H new ATOM 0 HA VAL A 11 0.729 -5.189 6.468 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.391 -4.303 9.163 1.00 25.00 H new ATOM 0 HG11 VAL A 11 0.165 -6.587 9.928 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.038 -6.597 8.617 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.657 -7.014 8.272 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.887 -4.807 10.058 1.00 25.00 H new ATOM 0 HG22 VAL A 11 2.453 -5.133 8.402 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.927 -3.495 8.856 1.00 25.00 H new ATOM 142 N LYS A 12 -2.220 -3.887 6.921 1.00 25.00 N ATOM 143 CA LYS A 12 -3.572 -3.946 6.414 1.00 25.00 C ATOM 144 C LYS A 12 -3.463 -3.659 4.919 1.00 25.00 C ATOM 145 O LYS A 12 -3.131 -2.546 4.534 1.00 25.00 O ATOM 146 CB LYS A 12 -4.418 -2.876 7.094 1.00 25.00 C ATOM 147 CG LYS A 12 -4.720 -3.132 8.581 1.00 25.00 C ATOM 148 CD LYS A 12 -5.685 -4.306 8.798 1.00 25.00 C ATOM 149 CE LYS A 12 -6.048 -4.439 10.282 1.00 25.00 C ATOM 150 NZ LYS A 12 -6.996 -5.587 10.541 1.00 25.00 N ATOM 0 H LYS A 12 -2.007 -3.050 7.463 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.041 -4.912 6.603 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.907 -1.918 7.003 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.362 -2.786 6.557 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.787 -3.333 9.107 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.147 -2.231 9.021 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.589 -4.154 8.209 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.227 -5.230 8.446 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.138 -4.584 10.865 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.503 -3.510 10.627 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.212 -5.636 11.557 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -7.876 -5.438 10.007 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.554 -6.478 10.237 1.00 25.00 H new ATOM 164 N HIS A 13 -3.755 -4.652 4.088 1.00 25.00 N ATOM 165 CA HIS A 13 -3.611 -4.534 2.621 1.00 25.00 C ATOM 166 C HIS A 13 -4.430 -3.423 1.959 1.00 25.00 C ATOM 167 O HIS A 13 -4.196 -3.072 0.804 1.00 25.00 O ATOM 168 CB HIS A 13 -3.935 -5.877 1.957 1.00 25.00 C ATOM 169 CG HIS A 13 -2.807 -6.865 2.015 1.00 25.00 C ATOM 170 ND1 HIS A 13 -2.966 -8.238 1.797 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.474 -6.707 2.240 1.00 25.00 C ATOM 172 CE1 HIS A 13 -1.777 -8.825 1.892 1.00 25.00 C ATOM 173 NE2 HIS A 13 -0.873 -7.922 2.156 1.00 25.00 N ATOM 0 H HIS A 13 -4.097 -5.561 4.398 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.570 -4.250 2.465 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -4.811 -6.310 2.441 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.200 -5.702 0.914 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -3.848 -8.710 1.598 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -0.977 -5.771 2.450 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -1.589 -9.882 1.770 1.00 25.00 H new ATOM 182 N SER A 14 -5.299 -2.792 2.727 1.00 25.00 N ATOM 183 CA SER A 14 -6.018 -1.597 2.290 1.00 25.00 C ATOM 184 C SER A 14 -5.066 -0.439 1.999 1.00 25.00 C ATOM 185 O SER A 14 -5.426 0.529 1.339 1.00 25.00 O ATOM 186 CB SER A 14 -7.006 -1.190 3.375 1.00 25.00 C ATOM 187 OG SER A 14 -7.262 -2.297 4.230 1.00 25.00 O ATOM 0 H SER A 14 -5.531 -3.090 3.675 1.00 25.00 H new ATOM 0 HA SER A 14 -6.544 -1.831 1.365 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.604 -0.357 3.952 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.936 -0.845 2.923 1.00 25.00 H new ATOM 0 HG SER A 14 -7.897 -2.031 4.928 1.00 25.00 H new ATOM 193 N ALA A 15 -3.830 -0.588 2.444 1.00 25.00 N ATOM 194 CA ALA A 15 -2.771 0.360 2.186 1.00 25.00 C ATOM 195 C ALA A 15 -2.562 0.593 0.687 1.00 25.00 C ATOM 196 O ALA A 15 -2.206 1.685 0.271 1.00 25.00 O ATOM 197 CB ALA A 15 -1.476 -0.128 2.832 1.00 25.00 C ATOM 0 H ALA A 15 -3.534 -1.387 3.004 1.00 25.00 H new ATOM 0 HA ALA A 15 -3.062 1.315 2.623 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.679 0.589 2.636 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.620 -0.225 3.908 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.203 -1.097 2.414 1.00 25.00 H new ATOM 203 N CYS A 16 -2.814 -0.424 -0.125 1.00 25.00 N ATOM 204 CA CYS A 16 -2.699 -0.280 -1.576 1.00 25.00 C ATOM 205 C CYS A 16 -3.697 0.738 -2.095 1.00 25.00 C ATOM 206 O CYS A 16 -3.364 1.634 -2.872 1.00 25.00 O ATOM 207 CB CYS A 16 -2.928 -1.632 -2.258 1.00 25.00 C ATOM 208 SG CYS A 16 -3.806 -1.562 -3.860 1.00 25.00 S ATOM 0 H CYS A 16 -3.097 -1.352 0.189 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.694 0.072 -1.808 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.961 -2.110 -2.413 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.494 -2.271 -1.580 1.00 25.00 H new ATOM 213 N ALA A 17 -4.917 0.615 -1.612 1.00 25.00 N ATOM 214 CA ALA A 17 -5.990 1.513 -2.016 1.00 25.00 C ATOM 215 C ALA A 17 -5.652 2.926 -1.584 1.00 25.00 C ATOM 216 O ALA A 17 -5.829 3.879 -2.334 1.00 25.00 O ATOM 217 CB ALA A 17 -7.329 1.061 -1.411 1.00 25.00 C ATOM 0 H ALA A 17 -5.194 -0.098 -0.938 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.091 1.488 -3.101 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.119 1.744 -1.724 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.563 0.054 -1.756 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.256 1.064 -0.323 1.00 25.00 H new ATOM 223 N ALA A 18 -5.120 3.034 -0.382 1.00 25.00 N ATOM 224 CA ALA A 18 -4.726 4.323 0.170 1.00 25.00 C ATOM 225 C ALA A 18 -3.582 4.944 -0.628 1.00 25.00 C ATOM 226 O ALA A 18 -3.562 6.138 -0.865 1.00 25.00 O ATOM 227 CB ALA A 18 -4.334 4.167 1.645 1.00 25.00 C ATOM 0 H ALA A 18 -4.948 2.242 0.237 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.580 4.997 0.100 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.041 5.136 2.048 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.184 3.781 2.208 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.498 3.472 1.728 1.00 25.00 H new ATOM 233 N HIS A 19 -2.650 4.122 -1.076 1.00 25.00 N ATOM 234 CA HIS A 19 -1.526 4.596 -1.853 1.00 25.00 C ATOM 235 C HIS A 19 -2.017 5.227 -3.149 1.00 25.00 C ATOM 236 O HIS A 19 -1.472 6.215 -3.612 1.00 25.00 O ATOM 237 CB HIS A 19 -0.534 3.465 -2.143 1.00 25.00 C ATOM 238 CG HIS A 19 0.847 3.949 -2.468 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.291 5.060 -3.120 1.00 25.00 N flip ATOM 240 CD2 HIS A 19 2.012 3.273 -2.092 1.00 25.00 C flip ATOM 241 CE1 HIS A 19 2.651 5.043 -3.129 1.00 25.00 C flip ATOM 242 NE2 HIS A 19 3.064 3.970 -2.511 1.00 25.00 N flip ATOM 0 H HIS A 19 -2.653 3.115 -0.912 1.00 25.00 H new ATOM 0 HA HIS A 19 -1.001 5.352 -1.269 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.485 2.805 -1.277 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.907 2.870 -2.976 1.00 25.00 H new ATOM 0 HD1 HIS A 19 0.702 5.783 -3.532 1.00 25.00 H new ATOM 0 HD2 HIS A 19 2.051 2.339 -1.551 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.286 5.795 -3.575 1.00 25.00 H new ATOM 251 N CYS A 20 -3.070 4.661 -3.715 1.00 25.00 N ATOM 252 CA CYS A 20 -3.668 5.216 -4.923 1.00 25.00 C ATOM 253 C CYS A 20 -4.431 6.505 -4.604 1.00 25.00 C ATOM 254 O CYS A 20 -4.325 7.488 -5.329 1.00 25.00 O ATOM 255 CB CYS A 20 -4.614 4.197 -5.543 1.00 25.00 C ATOM 256 SG CYS A 20 -3.788 2.645 -6.016 1.00 25.00 S ATOM 0 H CYS A 20 -3.528 3.821 -3.361 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.872 5.450 -5.630 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.413 3.975 -4.835 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.082 4.635 -6.425 1.00 25.00 H new ATOM 261 N LEU A 21 -5.167 6.507 -3.499 1.00 25.00 N ATOM 262 CA LEU A 21 -5.922 7.688 -3.064 1.00 25.00 C ATOM 263 C LEU A 21 -4.981 8.880 -2.844 1.00 25.00 C ATOM 264 O LEU A 21 -5.314 10.010 -3.174 1.00 25.00 O ATOM 265 CB LEU A 21 -6.673 7.386 -1.757 1.00 25.00 C ATOM 266 CG LEU A 21 -7.946 6.525 -1.793 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.386 6.201 -0.365 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.084 7.227 -2.518 1.00 25.00 C ATOM 0 H LEU A 21 -5.261 5.701 -2.881 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.639 7.940 -3.846 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.969 6.899 -1.082 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.939 8.342 -1.305 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.711 5.610 -2.336 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.289 5.591 -0.392 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.593 5.654 0.145 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.590 7.127 0.172 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.965 6.585 -2.521 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.318 8.162 -2.009 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.786 7.438 -3.545 1.00 25.00 H new ATOM 280 N LEU A 22 -3.777 8.607 -2.357 1.00 25.00 N ATOM 281 CA LEU A 22 -2.753 9.641 -2.142 1.00 25.00 C ATOM 282 C LEU A 22 -2.236 10.273 -3.443 1.00 25.00 C ATOM 283 O LEU A 22 -1.511 11.258 -3.406 1.00 25.00 O ATOM 284 CB LEU A 22 -1.561 9.048 -1.377 1.00 25.00 C ATOM 285 CG LEU A 22 -1.762 8.794 0.126 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.595 7.959 0.662 1.00 25.00 C ATOM 287 CD2 LEU A 22 -1.855 10.106 0.909 1.00 25.00 C ATOM 0 H LEU A 22 -3.476 7.667 -2.098 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.238 10.429 -1.566 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.290 8.103 -1.848 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.711 9.720 -1.498 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.701 8.256 0.257 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.736 7.778 1.728 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.557 7.006 0.134 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.340 8.498 0.506 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -1.997 9.889 1.968 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -0.935 10.675 0.776 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.699 10.690 0.542 1.00 25.00 H new ATOM 299 N ARG A 23 -2.622 9.722 -4.588 1.00 25.00 N ATOM 300 CA ARG A 23 -2.244 10.291 -5.889 1.00 25.00 C ATOM 301 C ARG A 23 -3.445 10.954 -6.545 1.00 25.00 C ATOM 302 O ARG A 23 -3.396 11.309 -7.715 1.00 25.00 O ATOM 303 CB ARG A 23 -1.727 9.206 -6.831 1.00 25.00 C ATOM 304 CG ARG A 23 -0.618 8.341 -6.260 1.00 25.00 C ATOM 305 CD ARG A 23 0.087 7.580 -7.376 1.00 25.00 C ATOM 306 NE ARG A 23 -0.885 6.947 -8.287 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.607 6.437 -9.480 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.607 6.420 -9.975 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.580 5.943 -10.190 1.00 25.00 N ATOM 0 H ARG A 23 -3.197 8.882 -4.648 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.458 11.025 -5.708 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.561 8.563 -7.114 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.366 9.679 -7.744 1.00 25.00 H new ATOM 0 HG2 ARG A 23 0.100 8.964 -5.726 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.031 7.638 -5.536 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.725 8.262 -7.938 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.736 6.817 -6.946 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.854 6.897 -7.973 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.382 6.809 -9.438 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.776 6.018 -10.897 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.533 5.953 -9.826 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.389 5.546 -11.110 1.00 25.00 H new ATOM 323 N GLY A 24 -4.541 11.053 -5.810 1.00 25.00 N ATOM 324 CA GLY A 24 -5.761 11.626 -6.355 1.00 25.00 C ATOM 325 C GLY A 24 -6.585 10.626 -7.146 1.00 25.00 C ATOM 326 O GLY A 24 -7.578 10.999 -7.767 1.00 25.00 O ATOM 0 H GLY A 24 -4.611 10.746 -4.840 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.366 12.022 -5.539 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.505 12.467 -6.999 1.00 25.00 H new ATOM 330 N ASN A 25 -6.198 9.357 -7.124 1.00 25.00 N ATOM 331 CA ASN A 25 -6.972 8.325 -7.813 1.00 25.00 C ATOM 332 C ASN A 25 -8.163 7.977 -6.935 1.00 25.00 C ATOM 333 O ASN A 25 -8.141 8.204 -5.737 1.00 25.00 O ATOM 334 CB ASN A 25 -6.153 7.045 -8.042 1.00 25.00 C ATOM 335 CG ASN A 25 -4.949 7.262 -8.924 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.843 6.834 -8.587 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.139 7.887 -10.051 1.00 25.00 N ATOM 0 H ASN A 25 -5.364 9.018 -6.644 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.274 8.711 -8.787 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.825 6.654 -7.079 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.794 6.287 -8.492 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.358 8.037 -10.689 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.069 8.227 -10.295 1.00 25.00 H new ATOM 344 N ARG A 26 -9.173 7.358 -7.528 1.00 25.00 N ATOM 345 CA ARG A 26 -10.376 6.929 -6.813 1.00 25.00 C ATOM 346 C ARG A 26 -10.104 5.821 -5.790 1.00 25.00 C ATOM 347 O ARG A 26 -10.957 5.511 -4.969 1.00 25.00 O ATOM 348 CB ARG A 26 -11.423 6.461 -7.831 1.00 25.00 C ATOM 349 CG ARG A 26 -12.468 7.522 -8.303 1.00 25.00 C ATOM 350 CD ARG A 26 -11.979 8.991 -8.368 1.00 25.00 C ATOM 351 NE ARG A 26 -10.905 9.229 -9.348 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.259 10.380 -9.502 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.545 11.442 -8.790 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.302 10.468 -10.375 1.00 25.00 N ATOM 0 H ARG A 26 -9.186 7.136 -8.523 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.745 7.785 -6.248 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.899 6.086 -8.710 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.964 5.619 -7.399 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.822 7.236 -9.294 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.326 7.477 -7.633 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.826 9.633 -8.611 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.626 9.288 -7.380 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.637 8.453 -9.953 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.285 11.402 -8.089 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.027 12.309 -8.936 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.049 9.656 -10.938 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.803 11.349 -10.497 1.00 25.00 H new ATOM 368 N GLY A 27 -8.925 5.217 -5.848 1.00 25.00 N ATOM 369 CA GLY A 27 -8.549 4.185 -4.893 1.00 25.00 C ATOM 370 C GLY A 27 -7.885 3.075 -5.671 1.00 25.00 C ATOM 371 O GLY A 27 -7.536 3.290 -6.824 1.00 25.00 O ATOM 0 H GLY A 27 -8.212 5.425 -6.547 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.870 4.586 -4.141 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.426 3.812 -4.364 1.00 25.00 H new ATOM 375 N GLY A 28 -7.722 1.899 -5.087 1.00 25.00 N ATOM 376 CA GLY A 28 -7.112 0.785 -5.799 1.00 25.00 C ATOM 377 C GLY A 28 -7.532 -0.546 -5.217 1.00 25.00 C ATOM 378 O GLY A 28 -8.227 -0.566 -4.202 1.00 25.00 O ATOM 0 H GLY A 28 -8.001 1.690 -4.128 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.393 0.827 -6.851 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -6.027 0.875 -5.755 1.00 25.00 H new ATOM 382 N TYR A 29 -7.151 -1.643 -5.858 1.00 25.00 N ATOM 383 CA TYR A 29 -7.427 -2.977 -5.360 1.00 25.00 C ATOM 384 C TYR A 29 -6.177 -3.827 -5.541 1.00 25.00 C ATOM 385 O TYR A 29 -5.299 -3.463 -6.321 1.00 25.00 O ATOM 386 CB TYR A 29 -8.644 -3.599 -6.054 1.00 25.00 C ATOM 387 CG TYR A 29 -8.496 -3.761 -7.552 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.898 -2.733 -8.434 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.971 -4.950 -8.102 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.787 -2.898 -9.841 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.860 -5.114 -9.508 1.00 25.00 C ATOM 392 CZ TYR A 29 -8.274 -4.092 -10.360 1.00 25.00 C ATOM 393 OH TYR A 29 -8.176 -4.259 -11.718 1.00 25.00 O ATOM 0 H TYR A 29 -6.640 -1.629 -6.741 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.679 -2.926 -4.301 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.838 -4.577 -5.613 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.518 -2.979 -5.853 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -9.294 -1.811 -8.034 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.650 -5.745 -7.445 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -9.097 -2.106 -10.506 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.456 -6.029 -9.916 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.799 -5.142 -11.913 1.00 25.00 H new ATOM 403 N CYS A 30 -6.081 -4.936 -4.820 1.00 25.00 N ATOM 404 CA CYS A 30 -4.920 -5.816 -4.929 1.00 25.00 C ATOM 405 C CYS A 30 -5.228 -7.047 -5.772 1.00 25.00 C ATOM 406 O CYS A 30 -6.238 -7.712 -5.571 1.00 25.00 O ATOM 407 CB CYS A 30 -4.458 -6.273 -3.543 1.00 25.00 C ATOM 408 SG CYS A 30 -4.028 -4.892 -2.440 1.00 25.00 S ATOM 0 H CYS A 30 -6.789 -5.249 -4.155 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.130 -5.243 -5.414 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.247 -6.866 -3.081 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.592 -6.925 -3.653 1.00 25.00 H new ATOM 413 N ASN A 31 -4.309 -7.379 -6.665 1.00 25.00 N ATOM 414 CA ASN A 31 -4.375 -8.617 -7.432 1.00 25.00 C ATOM 415 C ASN A 31 -3.828 -9.717 -6.534 1.00 25.00 C ATOM 416 O ASN A 31 -3.088 -9.437 -5.590 1.00 25.00 O ATOM 417 CB ASN A 31 -3.499 -8.532 -8.692 1.00 25.00 C ATOM 418 CG ASN A 31 -4.087 -7.639 -9.753 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.252 -7.311 -9.726 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.278 -7.263 -10.706 1.00 25.00 N ATOM 0 H ASN A 31 -3.497 -6.800 -6.880 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.402 -8.808 -7.744 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.511 -8.161 -8.418 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.361 -9.533 -9.101 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.622 -6.672 -11.463 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.302 -7.560 -10.694 1.00 25.00 H new ATOM 427 N GLY A 32 -4.099 -10.969 -6.882 1.00 25.00 N ATOM 428 CA GLY A 32 -3.592 -12.103 -6.115 1.00 25.00 C ATOM 429 C GLY A 32 -2.083 -12.306 -6.149 1.00 25.00 C ATOM 430 O GLY A 32 -1.576 -13.232 -5.540 1.00 25.00 O ATOM 0 H GLY A 32 -4.667 -11.226 -7.690 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -3.900 -11.981 -5.076 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.070 -13.010 -6.485 1.00 25.00 H new ATOM 434 N ARG A 33 -1.360 -11.429 -6.841 1.00 25.00 N ATOM 435 CA ARG A 33 0.092 -11.470 -6.898 1.00 25.00 C ATOM 436 C ARG A 33 0.702 -10.272 -6.172 1.00 25.00 C ATOM 437 O ARG A 33 1.816 -9.868 -6.463 1.00 25.00 O ATOM 438 CB ARG A 33 0.590 -11.553 -8.347 1.00 25.00 C ATOM 439 CG ARG A 33 0.160 -12.832 -9.056 1.00 25.00 C ATOM 440 CD ARG A 33 0.872 -12.987 -10.395 1.00 25.00 C ATOM 441 NE ARG A 33 0.477 -14.234 -11.074 1.00 25.00 N ATOM 442 CZ ARG A 33 0.989 -14.682 -12.216 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.917 -14.030 -12.873 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.556 -15.810 -12.708 1.00 25.00 N ATOM 0 H ARG A 33 -1.771 -10.667 -7.380 1.00 25.00 H new ATOM 0 HA ARG A 33 0.420 -12.374 -6.385 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.216 -10.693 -8.903 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.678 -11.489 -8.355 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.378 -13.692 -8.423 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -0.918 -12.818 -9.214 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.640 -12.134 -11.033 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.951 -12.983 -10.238 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.248 -14.799 -10.632 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.272 -13.145 -12.511 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.284 -14.408 -13.746 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.167 -16.336 -12.217 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.940 -16.165 -13.584 1.00 25.00 H new ATOM 458 N ALA A 34 -0.079 -9.700 -5.260 1.00 25.00 N ATOM 459 CA ALA A 34 0.316 -8.573 -4.405 1.00 25.00 C ATOM 460 C ALA A 34 0.639 -7.325 -5.210 1.00 25.00 C ATOM 461 O ALA A 34 1.329 -6.420 -4.762 1.00 25.00 O ATOM 462 CB ALA A 34 1.485 -8.962 -3.474 1.00 25.00 C ATOM 0 H ALA A 34 -1.034 -10.014 -5.086 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.544 -8.330 -3.781 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.755 -8.108 -2.853 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.182 -9.792 -2.836 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.344 -9.261 -4.074 1.00 25.00 H new ATOM 468 N ILE A 35 0.041 -7.258 -6.378 1.00 25.00 N ATOM 469 CA ILE A 35 0.159 -6.071 -7.225 1.00 25.00 C ATOM 470 C ILE A 35 -1.024 -5.198 -6.889 1.00 25.00 C ATOM 471 O ILE A 35 -2.118 -5.685 -6.674 1.00 25.00 O ATOM 472 CB ILE A 35 0.150 -6.397 -8.730 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.260 -7.420 -9.037 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.344 -5.096 -9.589 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.360 -7.805 -10.492 1.00 25.00 C ATOM 0 H ILE A 35 -0.533 -8.004 -6.771 1.00 25.00 H new ATOM 0 HA ILE A 35 1.115 -5.584 -7.032 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.817 -6.825 -8.993 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.217 -7.009 -8.715 1.00 25.00 H new ATOM 0 HG13 ILE A 35 1.084 -8.319 -8.446 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.334 -5.354 -10.648 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.465 -4.397 -9.378 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.298 -4.633 -9.338 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.165 -8.528 -10.623 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.418 -8.248 -10.817 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.569 -6.918 -11.090 1.00 25.00 H new ATOM 487 N CYS A 36 -0.789 -3.907 -6.852 1.00 25.00 N ATOM 488 CA CYS A 36 -1.829 -2.923 -6.556 1.00 25.00 C ATOM 489 C CYS A 36 -2.221 -2.230 -7.852 1.00 25.00 C ATOM 490 O CYS A 36 -1.349 -1.744 -8.590 1.00 25.00 O ATOM 491 CB CYS A 36 -1.316 -1.908 -5.544 1.00 25.00 C ATOM 492 SG CYS A 36 -2.516 -0.617 -5.105 1.00 25.00 S ATOM 0 H CYS A 36 0.129 -3.498 -7.026 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.700 -3.418 -6.127 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -1.019 -2.435 -4.637 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.420 -1.434 -5.945 1.00 25.00 H new ATOM 497 N VAL A 37 -3.517 -2.194 -8.131 1.00 25.00 N ATOM 498 CA VAL A 37 -4.048 -1.654 -9.363 1.00 25.00 C ATOM 499 C VAL A 37 -4.953 -0.505 -8.985 1.00 25.00 C ATOM 500 O VAL A 37 -6.051 -0.682 -8.457 1.00 25.00 O ATOM 501 CB VAL A 37 -4.855 -2.718 -10.146 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.379 -2.133 -11.470 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.984 -3.944 -10.431 1.00 25.00 C ATOM 0 H VAL A 37 -4.234 -2.545 -7.496 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.232 -1.329 -10.009 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.705 -3.020 -9.534 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.944 -2.896 -12.006 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -6.027 -1.282 -11.261 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.538 -1.807 -12.082 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.565 -4.683 -10.982 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -3.120 -3.646 -11.025 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.646 -4.377 -9.490 1.00 25.00 H new ATOM 513 N CYS A 38 -4.440 0.685 -9.204 1.00 25.00 N ATOM 514 CA CYS A 38 -5.184 1.903 -8.936 1.00 25.00 C ATOM 515 C CYS A 38 -6.293 2.077 -9.965 1.00 25.00 C ATOM 516 O CYS A 38 -6.162 1.669 -11.116 1.00 25.00 O ATOM 517 CB CYS A 38 -4.255 3.122 -8.988 1.00 25.00 C ATOM 518 SG CYS A 38 -2.884 3.071 -7.785 1.00 25.00 S ATOM 0 H CYS A 38 -3.501 0.839 -9.571 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.619 1.825 -7.939 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.839 3.205 -9.992 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.845 4.022 -8.812 1.00 25.00 H new ATOM 523 N ARG A 39 -7.360 2.735 -9.544 1.00 25.00 N ATOM 524 CA ARG A 39 -8.438 3.138 -10.427 1.00 25.00 C ATOM 525 C ARG A 39 -7.984 4.473 -10.989 1.00 25.00 C ATOM 526 O ARG A 39 -6.954 4.986 -10.557 1.00 25.00 O ATOM 527 CB ARG A 39 -9.742 3.285 -9.634 1.00 25.00 C ATOM 528 CG ARG A 39 -10.254 1.956 -9.077 1.00 25.00 C ATOM 529 CD ARG A 39 -11.513 2.148 -8.234 1.00 25.00 C ATOM 530 NE ARG A 39 -12.060 0.854 -7.780 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.684 0.194 -6.686 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.767 0.650 -5.870 1.00 25.00 N ATOM 533 NH2 ARG A 39 -12.246 -0.950 -6.412 1.00 25.00 N ATOM 0 H ARG A 39 -7.502 3.006 -8.571 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.638 2.411 -11.214 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.584 3.981 -8.810 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.506 3.721 -10.278 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.467 1.274 -9.900 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.477 1.491 -8.471 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.282 2.771 -7.370 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.266 2.678 -8.817 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.789 0.429 -8.354 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.312 1.542 -6.062 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.508 0.113 -5.042 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.963 -1.328 -7.032 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.969 -1.468 -5.578 1.00 25.00 H new ATOM 547 N ASN A 40 -8.743 5.039 -11.920 1.00 25.00 N ATOM 548 CA ASN A 40 -8.446 6.361 -12.431 1.00 25.00 C ATOM 549 C ASN A 40 -8.423 7.348 -11.275 1.00 25.00 C ATOM 550 O ASN A 40 -7.699 8.348 -11.360 1.00 25.00 O ATOM 551 CB ASN A 40 -9.468 6.808 -13.496 1.00 25.00 C ATOM 552 CG ASN A 40 -10.848 7.076 -12.920 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.078 8.060 -12.236 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.776 6.209 -13.221 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.122 7.086 -10.275 1.00 25.00 O ATOM 0 H ASN A 40 -9.566 4.600 -12.332 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.470 6.331 -12.915 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.103 7.711 -13.985 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.544 6.038 -14.264 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.729 6.343 -12.882 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.549 5.397 -13.795 1.00 25.00 H new