USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=7 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+ -109:sc= 0.172 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 168:sc= 1.24 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.0187 X(o=-0.019,f=-0.12) USER MOD Single : A 14 SER OG : rot 180:sc= 0.188 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.2 K(o=1.2,f=-6.9!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0135 K(o=-0.013,f=-1.4!) USER MOD Single : A 40 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.272 -0.745 -8.777 1.00 0.00 N ATOM 2 CA ALA A 1 2.446 -0.603 -7.299 1.00 25.00 C ATOM 3 C ALA A 1 2.231 -1.949 -6.631 1.00 25.00 C ATOM 4 O ALA A 1 1.803 -2.878 -7.298 1.00 25.00 O ATOM 5 CB ALA A 1 1.455 0.458 -6.741 1.00 25.00 C ATOM 0 H1 ALA A 1 3.196 -0.655 -9.246 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.865 -1.678 -8.991 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.634 -0.001 -9.124 1.00 0.00 H new ATOM 0 HA ALA A 1 3.459 -0.264 -7.084 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.591 0.552 -5.664 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.646 1.420 -7.217 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.432 0.146 -6.951 1.00 25.00 H new ATOM 13 N THR A 2 2.522 -2.066 -5.340 1.00 25.00 N ATOM 14 CA THR A 2 2.373 -3.343 -4.636 1.00 25.00 C ATOM 15 C THR A 2 1.353 -3.263 -3.502 1.00 25.00 C ATOM 16 O THR A 2 1.000 -2.176 -3.038 1.00 25.00 O ATOM 17 CB THR A 2 3.730 -3.851 -4.071 1.00 25.00 C ATOM 18 OG1 THR A 2 3.536 -5.157 -3.544 1.00 25.00 O ATOM 19 CG2 THR A 2 4.259 -2.953 -2.952 1.00 25.00 C ATOM 0 H THR A 2 2.861 -1.299 -4.759 1.00 25.00 H new ATOM 0 HA THR A 2 2.009 -4.052 -5.379 1.00 25.00 H new ATOM 0 HB THR A 2 4.458 -3.846 -4.882 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.406 -5.567 -3.358 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.208 -3.346 -2.588 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.408 -1.943 -3.335 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.539 -2.928 -2.134 1.00 25.00 H new ATOM 27 N CYS A 3 0.872 -4.430 -3.103 1.00 25.00 N ATOM 28 CA CYS A 3 -0.079 -4.612 -2.015 1.00 25.00 C ATOM 29 C CYS A 3 0.655 -5.269 -0.829 1.00 25.00 C ATOM 30 O CYS A 3 0.052 -5.589 0.197 1.00 25.00 O ATOM 31 CB CYS A 3 -1.217 -5.515 -2.514 1.00 25.00 C ATOM 32 SG CYS A 3 -2.661 -5.619 -1.412 1.00 25.00 S ATOM 0 H CYS A 3 1.142 -5.309 -3.543 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.495 -3.658 -1.690 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.548 -5.152 -3.487 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.822 -6.520 -2.666 1.00 25.00 H new ATOM 37 N ASP A 4 1.949 -5.505 -1.009 1.00 25.00 N ATOM 38 CA ASP A 4 2.773 -6.190 -0.009 1.00 25.00 C ATOM 39 C ASP A 4 2.873 -5.460 1.319 1.00 25.00 C ATOM 40 O ASP A 4 2.862 -4.231 1.381 1.00 25.00 O ATOM 41 CB ASP A 4 4.213 -6.340 -0.509 1.00 25.00 C ATOM 42 CG ASP A 4 4.351 -7.371 -1.596 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.739 -8.447 -1.470 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.084 -7.106 -2.576 1.00 25.00 O ATOM 0 H ASP A 4 2.459 -5.230 -1.848 1.00 25.00 H new ATOM 0 HA ASP A 4 2.273 -7.147 0.142 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.565 -5.378 -0.881 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.856 -6.613 0.328 1.00 25.00 H new ATOM 49 N LEU A 5 3.133 -6.238 2.359 1.00 25.00 N ATOM 50 CA LEU A 5 3.479 -5.712 3.681 1.00 25.00 C ATOM 51 C LEU A 5 4.995 -5.801 3.807 1.00 25.00 C ATOM 52 O LEU A 5 5.566 -6.235 4.798 1.00 25.00 O ATOM 53 CB LEU A 5 2.766 -6.519 4.781 1.00 25.00 C ATOM 54 CG LEU A 5 2.902 -8.051 4.667 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.325 -8.679 5.988 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.572 -8.664 4.205 1.00 25.00 C ATOM 0 H LEU A 5 3.111 -7.257 2.315 1.00 25.00 H new ATOM 0 HA LEU A 5 3.155 -4.678 3.797 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.158 -6.207 5.749 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.707 -6.263 4.768 1.00 25.00 H new ATOM 0 HG LEU A 5 3.679 -8.260 3.931 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.410 -9.759 5.867 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.289 -8.271 6.293 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.579 -8.457 6.752 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.678 -9.746 4.127 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.791 -8.427 4.928 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.302 -8.255 3.231 1.00 25.00 H new ATOM 68 N LEU A 6 5.622 -5.375 2.728 1.00 25.00 N ATOM 69 CA LEU A 6 7.076 -5.421 2.574 1.00 25.00 C ATOM 70 C LEU A 6 7.713 -4.379 3.474 1.00 25.00 C ATOM 71 O LEU A 6 8.816 -4.539 3.980 1.00 25.00 O ATOM 72 CB LEU A 6 7.438 -5.118 1.110 1.00 25.00 C ATOM 73 CG LEU A 6 8.928 -5.137 0.723 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.548 -6.519 0.922 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.067 -4.712 -0.739 1.00 25.00 C ATOM 0 H LEU A 6 5.138 -4.982 1.921 1.00 25.00 H new ATOM 0 HA LEU A 6 7.442 -6.410 2.848 1.00 25.00 H new ATOM 0 HB2 LEU A 6 6.918 -5.840 0.480 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.040 -4.134 0.863 1.00 25.00 H new ATOM 0 HG LEU A 6 9.461 -4.442 1.373 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.600 -6.490 0.638 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.463 -6.809 1.969 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.024 -7.246 0.301 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.119 -4.722 -1.022 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.514 -5.404 -1.373 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.667 -3.706 -0.865 1.00 25.00 H new ATOM 87 N SER A 7 6.991 -3.289 3.645 1.00 25.00 N ATOM 88 CA SER A 7 7.480 -2.136 4.387 1.00 25.00 C ATOM 89 C SER A 7 7.231 -2.188 5.874 1.00 25.00 C ATOM 90 O SER A 7 7.286 -1.163 6.553 1.00 25.00 O ATOM 91 CB SER A 7 6.762 -0.910 3.863 1.00 25.00 C ATOM 92 OG SER A 7 6.866 -0.833 2.450 1.00 25.00 O ATOM 0 H SER A 7 6.048 -3.174 3.274 1.00 25.00 H new ATOM 0 HA SER A 7 8.560 -2.117 4.243 1.00 25.00 H new ATOM 0 HB2 SER A 7 5.712 -0.945 4.154 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.187 -0.013 4.313 1.00 25.00 H new ATOM 0 HG SER A 7 6.395 -0.036 2.130 1.00 25.00 H new ATOM 98 N GLY A 8 6.842 -3.342 6.375 1.00 25.00 N ATOM 99 CA GLY A 8 6.341 -3.377 7.726 1.00 25.00 C ATOM 100 C GLY A 8 4.862 -3.293 7.490 1.00 25.00 C ATOM 101 O GLY A 8 4.262 -4.168 6.876 1.00 25.00 O ATOM 0 H GLY A 8 6.862 -4.237 5.885 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.623 -4.292 8.246 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.710 -2.544 8.324 1.00 25.00 H new ATOM 105 N THR A 9 4.260 -2.267 8.052 1.00 25.00 N ATOM 106 CA THR A 9 2.858 -2.006 7.883 1.00 25.00 C ATOM 107 C THR A 9 2.383 -2.045 6.439 1.00 25.00 C ATOM 108 O THR A 9 3.139 -1.962 5.473 1.00 25.00 O ATOM 109 CB THR A 9 2.510 -0.642 8.493 1.00 25.00 C ATOM 110 OG1 THR A 9 1.528 0.049 7.719 1.00 25.00 O ATOM 111 CG2 THR A 9 3.737 0.284 8.625 1.00 25.00 C ATOM 0 H THR A 9 4.740 -1.588 8.643 1.00 25.00 H new ATOM 0 HA THR A 9 2.340 -2.815 8.398 1.00 25.00 H new ATOM 0 HB THR A 9 2.121 -0.868 9.486 1.00 25.00 H new ATOM 0 HG1 THR A 9 1.330 0.912 8.138 1.00 25.00 H new ATOM 0 HG21 THR A 9 3.430 1.234 9.062 1.00 25.00 H new ATOM 0 HG22 THR A 9 4.481 -0.187 9.267 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.167 0.460 7.639 1.00 25.00 H new ATOM 119 N GLY A 10 1.088 -2.268 6.353 1.00 25.00 N ATOM 120 CA GLY A 10 0.432 -2.573 5.089 1.00 25.00 C ATOM 121 C GLY A 10 -0.198 -3.950 5.145 1.00 25.00 C ATOM 122 O GLY A 10 -0.795 -4.425 4.182 1.00 25.00 O ATOM 0 H GLY A 10 0.457 -2.244 7.154 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.331 -1.824 4.877 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.156 -2.529 4.275 1.00 25.00 H new ATOM 126 N VAL A 11 -0.120 -4.563 6.323 1.00 25.00 N ATOM 127 CA VAL A 11 -0.751 -5.858 6.590 1.00 25.00 C ATOM 128 C VAL A 11 -2.242 -5.731 6.334 1.00 25.00 C ATOM 129 O VAL A 11 -2.884 -6.595 5.734 1.00 25.00 O ATOM 130 CB VAL A 11 -0.491 -6.296 8.046 1.00 25.00 C ATOM 131 CG1 VAL A 11 -1.081 -7.686 8.322 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.016 -6.288 8.356 1.00 25.00 C ATOM 0 H VAL A 11 0.383 -4.177 7.122 1.00 25.00 H new ATOM 0 HA VAL A 11 -0.326 -6.616 5.932 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.987 -5.579 8.700 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.882 -7.967 9.356 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -2.158 -7.664 8.153 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -0.623 -8.415 7.653 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.177 -6.600 9.388 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.529 -6.976 7.685 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.411 -5.282 8.215 1.00 25.00 H new ATOM 142 N LYS A 12 -2.763 -4.569 6.690 1.00 25.00 N ATOM 143 CA LYS A 12 -4.079 -4.162 6.266 1.00 25.00 C ATOM 144 C LYS A 12 -3.896 -3.757 4.811 1.00 25.00 C ATOM 145 O LYS A 12 -3.416 -2.664 4.522 1.00 25.00 O ATOM 146 CB LYS A 12 -4.550 -2.974 7.097 1.00 25.00 C ATOM 147 CG LYS A 12 -4.958 -3.313 8.538 1.00 25.00 C ATOM 148 CD LYS A 12 -6.271 -4.106 8.608 1.00 25.00 C ATOM 149 CE LYS A 12 -6.707 -4.310 10.065 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.992 -5.094 10.175 1.00 25.00 N ATOM 0 H LYS A 12 -2.283 -3.888 7.279 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.825 -4.948 6.387 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.753 -2.231 7.126 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.399 -2.511 6.594 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -4.163 -3.890 9.011 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.064 -2.390 9.108 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -7.051 -3.576 8.061 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -6.143 -5.074 8.123 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.919 -4.831 10.608 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.835 -3.339 10.543 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -8.246 -5.206 11.177 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.752 -4.586 9.680 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -7.865 -6.032 9.743 1.00 25.00 H new ATOM 164 N HIS A 13 -4.258 -4.651 3.900 1.00 25.00 N ATOM 165 CA HIS A 13 -4.037 -4.455 2.459 1.00 25.00 C ATOM 166 C HIS A 13 -4.777 -3.266 1.845 1.00 25.00 C ATOM 167 O HIS A 13 -4.531 -2.896 0.699 1.00 25.00 O ATOM 168 CB HIS A 13 -4.389 -5.746 1.721 1.00 25.00 C ATOM 169 CG HIS A 13 -3.402 -6.850 1.954 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.739 -8.208 1.966 1.00 25.00 N ATOM 171 CD2 HIS A 13 -2.060 -6.829 2.178 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.638 -8.918 2.188 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.623 -8.108 2.317 1.00 25.00 N ATOM 0 H HIS A 13 -4.713 -5.534 4.131 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.981 -4.210 2.343 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.378 -6.079 2.037 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.448 -5.541 0.652 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -4.675 -8.590 1.827 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.445 -5.943 2.236 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -2.591 -9.995 2.252 1.00 25.00 H new ATOM 182 N SER A 14 -5.582 -2.589 2.649 1.00 25.00 N ATOM 183 CA SER A 14 -6.195 -1.325 2.263 1.00 25.00 C ATOM 184 C SER A 14 -5.147 -0.251 1.992 1.00 25.00 C ATOM 185 O SER A 14 -5.418 0.753 1.350 1.00 25.00 O ATOM 186 CB SER A 14 -7.118 -0.865 3.383 1.00 25.00 C ATOM 187 OG SER A 14 -7.303 -1.924 4.317 1.00 25.00 O ATOM 0 H SER A 14 -5.830 -2.900 3.588 1.00 25.00 H new ATOM 0 HA SER A 14 -6.757 -1.480 1.342 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.693 0.005 3.884 1.00 25.00 H new ATOM 0 HB3 SER A 14 -8.080 -0.557 2.972 1.00 25.00 H new ATOM 0 HG SER A 14 -7.896 -1.625 5.038 1.00 25.00 H new ATOM 193 N ALA A 15 -3.934 -0.511 2.446 1.00 25.00 N ATOM 194 CA ALA A 15 -2.799 0.354 2.213 1.00 25.00 C ATOM 195 C ALA A 15 -2.554 0.593 0.718 1.00 25.00 C ATOM 196 O ALA A 15 -2.167 1.681 0.313 1.00 25.00 O ATOM 197 CB ALA A 15 -1.554 -0.241 2.867 1.00 25.00 C ATOM 0 H ALA A 15 -3.710 -1.341 2.994 1.00 25.00 H new ATOM 0 HA ALA A 15 -3.020 1.322 2.662 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.701 0.414 2.689 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.718 -0.339 3.940 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.353 -1.223 2.439 1.00 25.00 H new ATOM 203 N CYS A 16 -2.816 -0.416 -0.099 1.00 25.00 N ATOM 204 CA CYS A 16 -2.672 -0.279 -1.549 1.00 25.00 C ATOM 205 C CYS A 16 -3.648 0.749 -2.084 1.00 25.00 C ATOM 206 O CYS A 16 -3.297 1.635 -2.863 1.00 25.00 O ATOM 207 CB CYS A 16 -2.900 -1.633 -2.232 1.00 25.00 C ATOM 208 SG CYS A 16 -3.750 -1.558 -3.849 1.00 25.00 S ATOM 0 H CYS A 16 -3.128 -1.336 0.211 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.659 0.060 -1.767 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.934 -2.119 -2.370 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.483 -2.266 -1.563 1.00 25.00 H new ATOM 213 N ALA A 17 -4.873 0.650 -1.609 1.00 25.00 N ATOM 214 CA ALA A 17 -5.926 1.564 -2.023 1.00 25.00 C ATOM 215 C ALA A 17 -5.578 2.978 -1.596 1.00 25.00 C ATOM 216 O ALA A 17 -5.747 3.927 -2.351 1.00 25.00 O ATOM 217 CB ALA A 17 -7.281 1.134 -1.435 1.00 25.00 C ATOM 0 H ALA A 17 -5.168 -0.055 -0.934 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.009 1.537 -3.109 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.055 1.831 -1.757 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.528 0.131 -1.784 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.222 1.135 -0.347 1.00 25.00 H new ATOM 223 N ALA A 18 -5.045 3.089 -0.394 1.00 25.00 N ATOM 224 CA ALA A 18 -4.641 4.375 0.154 1.00 25.00 C ATOM 225 C ALA A 18 -3.490 4.977 -0.644 1.00 25.00 C ATOM 226 O ALA A 18 -3.455 6.171 -0.885 1.00 25.00 O ATOM 227 CB ALA A 18 -4.255 4.223 1.630 1.00 25.00 C ATOM 0 H ALA A 18 -4.880 2.298 0.228 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.488 5.058 0.081 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -3.954 5.192 2.029 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.110 3.848 2.193 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.426 3.521 1.719 1.00 25.00 H new ATOM 233 N HIS A 19 -2.572 4.141 -1.091 1.00 25.00 N ATOM 234 CA HIS A 19 -1.444 4.602 -1.871 1.00 25.00 C ATOM 235 C HIS A 19 -1.917 5.236 -3.173 1.00 25.00 C ATOM 236 O HIS A 19 -1.322 6.185 -3.666 1.00 25.00 O ATOM 237 CB HIS A 19 -0.466 3.464 -2.165 1.00 25.00 C ATOM 238 CG HIS A 19 0.877 3.947 -2.617 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.956 4.148 -1.751 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.348 4.307 -3.842 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.987 4.609 -2.452 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.641 4.710 -3.707 1.00 25.00 N ATOM 0 H HIS A 19 -2.588 3.135 -0.925 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.920 5.354 -1.281 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.344 2.857 -1.268 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.890 2.817 -2.933 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.790 4.278 -4.766 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.957 4.860 -2.048 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.242 5.038 -4.463 1.00 25.00 H new ATOM 251 N CYS A 20 -3.005 4.712 -3.716 1.00 25.00 N ATOM 252 CA CYS A 20 -3.600 5.268 -4.923 1.00 25.00 C ATOM 253 C CYS A 20 -4.380 6.545 -4.601 1.00 25.00 C ATOM 254 O CYS A 20 -4.293 7.530 -5.327 1.00 25.00 O ATOM 255 CB CYS A 20 -4.534 4.243 -5.555 1.00 25.00 C ATOM 256 SG CYS A 20 -3.700 2.684 -5.988 1.00 25.00 S ATOM 0 H CYS A 20 -3.495 3.901 -3.340 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.801 5.514 -5.622 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.351 4.031 -4.865 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.979 4.671 -6.453 1.00 25.00 H new ATOM 261 N LEU A 21 -5.108 6.535 -3.491 1.00 25.00 N ATOM 262 CA LEU A 21 -5.879 7.704 -3.047 1.00 25.00 C ATOM 263 C LEU A 21 -4.956 8.908 -2.842 1.00 25.00 C ATOM 264 O LEU A 21 -5.311 10.032 -3.168 1.00 25.00 O ATOM 265 CB LEU A 21 -6.601 7.391 -1.727 1.00 25.00 C ATOM 266 CG LEU A 21 -7.888 6.552 -1.739 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.293 6.210 -0.303 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.035 7.286 -2.415 1.00 25.00 C ATOM 0 H LEU A 21 -5.185 5.727 -2.874 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.613 7.941 -3.817 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.887 6.882 -1.079 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.839 8.343 -1.253 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.683 5.643 -2.305 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.206 5.615 -0.314 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.495 5.641 0.174 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.467 7.130 0.255 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.926 6.659 -2.402 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.237 8.215 -1.881 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.765 7.512 -3.447 1.00 25.00 H new ATOM 280 N LEU A 22 -3.743 8.655 -2.369 1.00 25.00 N ATOM 281 CA LEU A 22 -2.736 9.708 -2.165 1.00 25.00 C ATOM 282 C LEU A 22 -2.239 10.342 -3.470 1.00 25.00 C ATOM 283 O LEU A 22 -1.562 11.361 -3.443 1.00 25.00 O ATOM 284 CB LEU A 22 -1.533 9.137 -1.401 1.00 25.00 C ATOM 285 CG LEU A 22 -1.741 8.880 0.101 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.569 8.059 0.644 1.00 25.00 C ATOM 287 CD2 LEU A 22 -1.856 10.190 0.885 1.00 25.00 C ATOM 0 H LEU A 22 -3.422 7.721 -2.114 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.229 10.493 -1.592 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.243 8.198 -1.872 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.695 9.825 -1.518 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.674 8.331 0.225 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.715 7.876 1.709 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.516 7.107 0.116 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.360 8.609 0.495 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.002 9.970 1.942 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -0.943 10.771 0.758 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.705 10.763 0.513 1.00 25.00 H new ATOM 299 N ARG A 23 -2.598 9.765 -4.611 1.00 25.00 N ATOM 300 CA ARG A 23 -2.250 10.346 -5.916 1.00 25.00 C ATOM 301 C ARG A 23 -3.457 11.047 -6.520 1.00 25.00 C ATOM 302 O ARG A 23 -3.430 11.448 -7.676 1.00 25.00 O ATOM 303 CB ARG A 23 -1.802 9.271 -6.901 1.00 25.00 C ATOM 304 CG ARG A 23 -0.674 8.381 -6.418 1.00 25.00 C ATOM 305 CD ARG A 23 -0.010 7.703 -7.613 1.00 25.00 C ATOM 306 NE ARG A 23 -1.009 7.080 -8.501 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.784 6.639 -9.731 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.400 6.692 -10.293 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.777 6.143 -10.408 1.00 25.00 N ATOM 0 H ARG A 23 -3.129 8.896 -4.666 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.437 11.051 -5.745 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.660 8.644 -7.144 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.490 9.756 -7.826 1.00 25.00 H new ATOM 0 HG2 ARG A 23 0.059 8.972 -5.868 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.060 7.630 -5.729 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.570 8.436 -8.173 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.689 6.945 -7.261 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.956 6.979 -8.137 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.190 7.084 -9.781 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.530 6.342 -11.242 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.707 6.099 -9.991 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.626 5.798 -11.356 1.00 25.00 H new ATOM 323 N GLY A 24 -4.539 11.118 -5.762 1.00 25.00 N ATOM 324 CA GLY A 24 -5.772 11.697 -6.269 1.00 25.00 C ATOM 325 C GLY A 24 -6.604 10.709 -7.064 1.00 25.00 C ATOM 326 O GLY A 24 -7.582 11.099 -7.699 1.00 25.00 O ATOM 0 H GLY A 24 -4.589 10.784 -4.799 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.362 12.072 -5.433 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.533 12.553 -6.900 1.00 25.00 H new ATOM 330 N ASN A 25 -6.240 9.432 -7.034 1.00 25.00 N ATOM 331 CA ASN A 25 -7.028 8.407 -7.722 1.00 25.00 C ATOM 332 C ASN A 25 -8.208 8.047 -6.834 1.00 25.00 C ATOM 333 O ASN A 25 -8.183 8.288 -5.638 1.00 25.00 O ATOM 334 CB ASN A 25 -6.218 7.127 -7.977 1.00 25.00 C ATOM 335 CG ASN A 25 -5.036 7.343 -8.885 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.928 6.900 -8.583 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.246 7.986 -9.998 1.00 25.00 N ATOM 0 H ASN A 25 -5.415 9.081 -6.548 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.342 8.809 -8.685 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.868 6.731 -7.024 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.871 6.373 -8.415 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.478 8.137 -10.653 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.178 8.339 -10.215 1.00 25.00 H new ATOM 344 N ARG A 26 -9.206 7.399 -7.413 1.00 25.00 N ATOM 345 CA ARG A 26 -10.391 6.942 -6.687 1.00 25.00 C ATOM 346 C ARG A 26 -10.068 5.854 -5.660 1.00 25.00 C ATOM 347 O ARG A 26 -10.868 5.580 -4.776 1.00 25.00 O ATOM 348 CB ARG A 26 -11.428 6.419 -7.690 1.00 25.00 C ATOM 349 CG ARG A 26 -12.492 7.441 -8.212 1.00 25.00 C ATOM 350 CD ARG A 26 -12.058 8.925 -8.264 1.00 25.00 C ATOM 351 NE ARG A 26 -10.977 9.203 -9.226 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.307 10.349 -9.304 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.573 11.369 -8.528 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.347 10.471 -10.169 1.00 25.00 N ATOM 0 H ARG A 26 -9.221 7.171 -8.407 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.789 7.794 -6.135 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.894 6.017 -8.551 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.957 5.586 -7.227 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.792 7.138 -9.215 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.376 7.366 -7.579 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.923 9.537 -8.520 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.733 9.232 -7.270 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.724 8.462 -9.880 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.317 11.301 -7.833 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.037 12.232 -8.618 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.111 9.691 -10.783 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.828 11.347 -10.235 1.00 25.00 H new ATOM 368 N GLY A 27 -8.910 5.220 -5.787 1.00 25.00 N ATOM 369 CA GLY A 27 -8.503 4.190 -4.842 1.00 25.00 C ATOM 370 C GLY A 27 -7.835 3.090 -5.630 1.00 25.00 C ATOM 371 O GLY A 27 -7.497 3.308 -6.784 1.00 25.00 O ATOM 0 H GLY A 27 -8.238 5.400 -6.533 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.818 4.600 -4.099 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.366 3.804 -4.300 1.00 25.00 H new ATOM 375 N GLY A 28 -7.650 1.916 -5.043 1.00 25.00 N ATOM 376 CA GLY A 28 -7.029 0.807 -5.755 1.00 25.00 C ATOM 377 C GLY A 28 -7.499 -0.526 -5.214 1.00 25.00 C ATOM 378 O GLY A 28 -8.210 -0.554 -4.208 1.00 25.00 O ATOM 0 H GLY A 28 -7.919 1.707 -4.082 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.266 0.875 -6.817 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.945 0.876 -5.666 1.00 25.00 H new ATOM 382 N TYR A 29 -7.144 -1.617 -5.878 1.00 25.00 N ATOM 383 CA TYR A 29 -7.476 -2.953 -5.423 1.00 25.00 C ATOM 384 C TYR A 29 -6.253 -3.835 -5.607 1.00 25.00 C ATOM 385 O TYR A 29 -5.344 -3.469 -6.348 1.00 25.00 O ATOM 386 CB TYR A 29 -8.702 -3.517 -6.152 1.00 25.00 C ATOM 387 CG TYR A 29 -8.505 -3.740 -7.634 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.780 -2.715 -8.565 1.00 25.00 C ATOM 389 CD2 TYR A 29 -8.058 -4.988 -8.121 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.622 -2.939 -9.959 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.900 -5.211 -9.512 1.00 25.00 C ATOM 392 CZ TYR A 29 -8.187 -4.189 -10.416 1.00 25.00 C ATOM 393 OH TYR A 29 -8.043 -4.416 -11.761 1.00 25.00 O ATOM 0 H TYR A 29 -6.616 -1.597 -6.750 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.748 -2.922 -4.368 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.980 -4.464 -5.689 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.540 -2.834 -6.009 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -9.114 -1.750 -8.214 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.834 -5.783 -7.425 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.836 -2.149 -10.663 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.558 -6.171 -9.871 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.732 -5.334 -11.906 1.00 25.00 H new ATOM 403 N CYS A 30 -6.205 -4.966 -4.918 1.00 25.00 N ATOM 404 CA CYS A 30 -5.059 -5.863 -5.014 1.00 25.00 C ATOM 405 C CYS A 30 -5.361 -7.094 -5.859 1.00 25.00 C ATOM 406 O CYS A 30 -6.398 -7.730 -5.700 1.00 25.00 O ATOM 407 CB CYS A 30 -4.623 -6.313 -3.622 1.00 25.00 C ATOM 408 SG CYS A 30 -4.199 -4.919 -2.534 1.00 25.00 S ATOM 0 H CYS A 30 -6.942 -5.285 -4.289 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.259 -5.304 -5.499 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.424 -6.894 -3.165 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.761 -6.974 -3.712 1.00 25.00 H new ATOM 413 N ASN A 31 -4.414 -7.452 -6.714 1.00 25.00 N ATOM 414 CA ASN A 31 -4.483 -8.686 -7.490 1.00 25.00 C ATOM 415 C ASN A 31 -3.971 -9.815 -6.604 1.00 25.00 C ATOM 416 O ASN A 31 -3.262 -9.565 -5.629 1.00 25.00 O ATOM 417 CB ASN A 31 -3.587 -8.601 -8.735 1.00 25.00 C ATOM 418 CG ASN A 31 -4.148 -7.695 -9.799 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.314 -7.369 -9.796 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.318 -7.309 -10.728 1.00 25.00 N ATOM 0 H ASN A 31 -3.576 -6.897 -6.891 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.510 -8.856 -7.812 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.600 -8.242 -8.443 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.453 -9.600 -9.149 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.644 -6.711 -11.487 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.342 -7.605 -10.695 1.00 25.00 H new ATOM 427 N GLY A 32 -4.241 -11.055 -6.996 1.00 25.00 N ATOM 428 CA GLY A 32 -3.766 -12.215 -6.246 1.00 25.00 C ATOM 429 C GLY A 32 -2.256 -12.429 -6.236 1.00 25.00 C ATOM 430 O GLY A 32 -1.774 -13.354 -5.606 1.00 25.00 O ATOM 0 H GLY A 32 -4.785 -11.284 -7.828 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.107 -12.121 -5.215 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.237 -13.107 -6.658 1.00 25.00 H new ATOM 434 N ARG A 33 -1.508 -11.558 -6.907 1.00 25.00 N ATOM 435 CA ARG A 33 -0.057 -11.600 -6.907 1.00 25.00 C ATOM 436 C ARG A 33 0.520 -10.454 -6.078 1.00 25.00 C ATOM 437 O ARG A 33 1.658 -10.064 -6.269 1.00 25.00 O ATOM 438 CB ARG A 33 0.509 -11.562 -8.334 1.00 25.00 C ATOM 439 CG ARG A 33 0.196 -12.800 -9.160 1.00 25.00 C ATOM 440 CD ARG A 33 1.039 -12.808 -10.432 1.00 25.00 C ATOM 441 NE ARG A 33 0.800 -14.011 -11.249 1.00 25.00 N ATOM 442 CZ ARG A 33 1.476 -14.338 -12.347 1.00 25.00 C ATOM 443 NH1 ARG A 33 2.444 -13.591 -12.823 1.00 25.00 N ATOM 444 NH2 ARG A 33 1.170 -15.436 -12.980 1.00 25.00 N ATOM 0 H ARG A 33 -1.898 -10.801 -7.468 1.00 25.00 H new ATOM 0 HA ARG A 33 0.241 -12.545 -6.453 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.112 -10.686 -8.847 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.591 -11.438 -8.281 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.397 -13.697 -8.575 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -0.863 -12.818 -9.416 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.813 -11.919 -11.021 1.00 25.00 H new ATOM 0 HD3 ARG A 33 2.095 -12.755 -10.167 1.00 25.00 H new ATOM 0 HE ARG A 33 0.058 -14.643 -10.949 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.701 -12.726 -12.348 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.939 -13.876 -13.668 1.00 25.00 H new ATOM 0 HH21 ARG A 33 0.420 -16.033 -12.632 1.00 25.00 H new ATOM 0 HH22 ARG A 33 1.681 -15.698 -13.823 1.00 25.00 H new ATOM 458 N ALA A 34 -0.319 -9.895 -5.208 1.00 25.00 N ATOM 459 CA ALA A 34 0.038 -8.792 -4.311 1.00 25.00 C ATOM 460 C ALA A 34 0.446 -7.556 -5.102 1.00 25.00 C ATOM 461 O ALA A 34 1.200 -6.713 -4.643 1.00 25.00 O ATOM 462 CB ALA A 34 1.130 -9.214 -3.310 1.00 25.00 C ATOM 0 H ALA A 34 -1.286 -10.201 -5.103 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.847 -8.533 -3.730 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.372 -8.373 -2.660 1.00 25.00 H new ATOM 0 HB2 ALA A 34 0.769 -10.047 -2.707 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.023 -9.521 -3.854 1.00 25.00 H new ATOM 468 N ILE A 35 -0.129 -7.430 -6.282 1.00 25.00 N ATOM 469 CA ILE A 35 0.079 -6.242 -7.108 1.00 25.00 C ATOM 470 C ILE A 35 -1.079 -5.321 -6.805 1.00 25.00 C ATOM 471 O ILE A 35 -2.194 -5.769 -6.602 1.00 25.00 O ATOM 472 CB ILE A 35 0.120 -6.561 -8.620 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.220 -7.604 -8.887 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.380 -5.265 -9.467 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.349 -8.011 -10.335 1.00 25.00 C ATOM 0 H ILE A 35 -0.744 -8.131 -6.696 1.00 25.00 H new ATOM 0 HA ILE A 35 1.045 -5.794 -6.875 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.848 -6.963 -8.921 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.175 -7.203 -8.548 1.00 25.00 H new ATOM 0 HG13 ILE A 35 1.016 -8.492 -8.289 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.403 -5.521 -10.526 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.418 -4.545 -9.285 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.336 -4.827 -9.178 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.146 -8.748 -10.436 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.409 -8.444 -10.676 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.586 -7.135 -10.939 1.00 25.00 H new ATOM 487 N CYS A 36 -0.801 -4.035 -6.784 1.00 25.00 N ATOM 488 CA CYS A 36 -1.809 -3.015 -6.502 1.00 25.00 C ATOM 489 C CYS A 36 -2.180 -2.325 -7.806 1.00 25.00 C ATOM 490 O CYS A 36 -1.295 -1.889 -8.556 1.00 25.00 O ATOM 491 CB CYS A 36 -1.256 -1.997 -5.508 1.00 25.00 C ATOM 492 SG CYS A 36 -2.414 -0.662 -5.082 1.00 25.00 S ATOM 0 H CYS A 36 0.130 -3.658 -6.961 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.694 -3.478 -6.065 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.968 -2.518 -4.595 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.349 -1.557 -5.923 1.00 25.00 H new ATOM 497 N VAL A 37 -3.475 -2.237 -8.078 1.00 25.00 N ATOM 498 CA VAL A 37 -3.988 -1.685 -9.312 1.00 25.00 C ATOM 499 C VAL A 37 -4.878 -0.520 -8.943 1.00 25.00 C ATOM 500 O VAL A 37 -5.986 -0.683 -8.428 1.00 25.00 O ATOM 501 CB VAL A 37 -4.806 -2.735 -10.101 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.310 -2.145 -11.429 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.954 -3.979 -10.378 1.00 25.00 C ATOM 0 H VAL A 37 -4.203 -2.552 -7.436 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.161 -1.371 -9.949 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.666 -3.020 -9.494 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.883 -2.900 -11.968 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.946 -1.283 -11.226 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.459 -1.834 -12.035 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.544 -4.708 -10.934 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -3.079 -3.698 -10.964 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.632 -4.417 -9.433 1.00 25.00 H new ATOM 513 N CYS A 38 -4.348 0.664 -9.155 1.00 25.00 N ATOM 514 CA CYS A 38 -5.084 1.892 -8.897 1.00 25.00 C ATOM 515 C CYS A 38 -6.200 2.060 -9.920 1.00 25.00 C ATOM 516 O CYS A 38 -6.079 1.639 -11.067 1.00 25.00 O ATOM 517 CB CYS A 38 -4.150 3.106 -8.970 1.00 25.00 C ATOM 518 SG CYS A 38 -2.784 3.075 -7.759 1.00 25.00 S ATOM 0 H CYS A 38 -3.402 0.808 -9.508 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.511 1.827 -7.896 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.729 3.166 -9.974 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.737 4.011 -8.815 1.00 25.00 H new ATOM 523 N ARG A 39 -7.265 2.720 -9.498 1.00 25.00 N ATOM 524 CA ARG A 39 -8.360 3.098 -10.368 1.00 25.00 C ATOM 525 C ARG A 39 -7.973 4.466 -10.899 1.00 25.00 C ATOM 526 O ARG A 39 -6.957 5.012 -10.467 1.00 25.00 O ATOM 527 CB ARG A 39 -9.674 3.153 -9.580 1.00 25.00 C ATOM 528 CG ARG A 39 -10.102 1.784 -9.051 1.00 25.00 C ATOM 529 CD ARG A 39 -11.405 1.867 -8.261 1.00 25.00 C ATOM 530 NE ARG A 39 -11.887 0.525 -7.880 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.525 -0.148 -6.792 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.682 0.336 -5.914 1.00 25.00 N ATOM 533 NH2 ARG A 39 -12.023 -1.335 -6.586 1.00 25.00 N ATOM 0 H ARG A 39 -7.393 3.011 -8.529 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.522 2.384 -11.175 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.563 3.843 -8.743 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.460 3.553 -10.220 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.226 1.094 -9.885 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.316 1.378 -8.415 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.252 2.469 -7.365 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.164 2.372 -8.859 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.556 0.075 -8.505 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.277 1.262 -6.052 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.430 -0.213 -5.092 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.681 -1.735 -7.255 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.755 -1.864 -5.756 1.00 25.00 H new ATOM 547 N ASN A 40 -8.760 5.014 -11.816 1.00 25.00 N ATOM 548 CA ASN A 40 -8.525 6.350 -12.320 1.00 25.00 C ATOM 549 C ASN A 40 -8.503 7.337 -11.166 1.00 25.00 C ATOM 550 O ASN A 40 -7.829 8.369 -11.278 1.00 25.00 O ATOM 551 CB ASN A 40 -9.588 6.767 -13.355 1.00 25.00 C ATOM 552 CG ASN A 40 -10.968 6.963 -12.746 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.222 7.911 -12.022 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.868 6.074 -13.064 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.156 7.049 -10.143 1.00 25.00 O ATOM 0 H ASN A 40 -9.569 4.546 -12.224 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.558 6.353 -12.824 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.275 7.694 -13.836 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.646 6.007 -14.134 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.819 6.160 -12.704 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.621 5.293 -13.672 1.00 25.00 H new TER 562 ASN A 40