USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 463 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -171:sc= 0.679 (180deg=0.623) USER MOD Single : A 5 LYS NZ :NH3+ -128:sc= 0 (180deg=-1.07) USER MOD Single : A 6 SER OG : rot -164:sc= 1.29 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 18:sc= 0.357 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -1.37 F(o=-2.3,f=-1.4) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0.00117 USER MOD Single : A 44 ASN : amide:sc= -0.0356 X(o=-0.036,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.0685 K(o=-0.068,f=-0.86) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0173 USER MOD Single : A 54 HIS : no HE2:sc= 0.175 K(o=0.18,f=-0.75) USER MOD Single : A 55 LYS NZ :NH3+ -104:sc= -1.43 (180deg=-2.48!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -167:sc= 0.261 (180deg=0.174) USER MOD Single : A 62 HIS :FLIP no HE2:sc= -0.138 F(o=-1.5,f=-0.096) USER MOD Single : A 63 ASN : amide:sc= -0.228 K(o=-0.23,f=-2.6) USER MOD Single : A 64 SER OG : rot 44:sc= 0.278 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.692 -18.042 6.620 1.00 0.00 N ATOM 2 CA GLY A 1 -3.337 -16.912 7.507 1.00 0.00 C ATOM 3 C GLY A 1 -2.577 -17.422 8.685 1.00 0.00 C ATOM 4 O GLY A 1 -3.089 -18.209 9.475 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.085 -17.675 5.730 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.841 -18.605 6.417 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.400 -18.642 7.089 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.737 -16.183 6.962 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.240 -16.399 7.838 1.00 0.00 H new ATOM 10 N ASP A 2 -1.324 -16.974 8.857 1.00 0.00 N ATOM 11 CA ASP A 2 -0.439 -17.388 9.929 1.00 0.00 C ATOM 12 C ASP A 2 0.603 -16.294 10.072 1.00 0.00 C ATOM 13 O ASP A 2 1.791 -16.520 10.288 1.00 0.00 O ATOM 14 CB ASP A 2 0.315 -18.710 9.609 1.00 0.00 C ATOM 15 CG ASP A 2 -0.630 -19.890 9.549 1.00 0.00 C ATOM 16 OD1 ASP A 2 -1.089 -20.487 10.507 1.00 0.00 O ATOM 17 OD2 ASP A 2 -0.936 -20.258 8.267 1.00 0.00 O ATOM 0 H ASP A 2 -0.897 -16.293 8.229 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.032 -17.553 10.828 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.835 -18.611 8.656 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.074 -18.890 10.370 1.00 0.00 H new ATOM 23 N ASP A 3 0.136 -15.044 9.964 1.00 0.00 N ATOM 24 CA ASP A 3 0.932 -13.858 10.067 1.00 0.00 C ATOM 25 C ASP A 3 -0.064 -12.746 10.311 1.00 0.00 C ATOM 26 O ASP A 3 -0.789 -12.314 9.419 1.00 0.00 O ATOM 27 CB ASP A 3 1.748 -13.638 8.771 1.00 0.00 C ATOM 28 CG ASP A 3 2.789 -12.545 8.927 1.00 0.00 C ATOM 29 OD1 ASP A 3 2.640 -11.379 8.632 1.00 0.00 O ATOM 30 OD2 ASP A 3 3.965 -13.031 9.445 1.00 0.00 O ATOM 0 H ASP A 3 -0.850 -14.845 9.796 1.00 0.00 H new ATOM 0 HA ASP A 3 1.668 -13.911 10.869 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.241 -14.569 8.492 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.071 -13.379 7.957 1.00 0.00 H new ATOM 36 N VAL A 4 -0.170 -12.290 11.562 1.00 0.00 N ATOM 37 CA VAL A 4 -1.186 -11.342 11.981 1.00 0.00 C ATOM 38 C VAL A 4 -0.920 -9.932 11.477 1.00 0.00 C ATOM 39 O VAL A 4 -1.828 -9.117 11.321 1.00 0.00 O ATOM 40 CB VAL A 4 -1.453 -11.342 13.483 1.00 0.00 C ATOM 41 CG1 VAL A 4 -1.872 -12.756 13.938 1.00 0.00 C ATOM 42 CG2 VAL A 4 -0.280 -10.806 14.320 1.00 0.00 C ATOM 0 H VAL A 4 0.457 -12.576 12.314 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.099 -11.699 11.505 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.272 -10.645 13.662 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.062 -12.752 15.011 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.778 -13.054 13.411 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.073 -13.462 13.714 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.544 -10.837 15.377 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.602 -11.423 14.148 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.066 -9.778 14.029 1.00 0.00 H new ATOM 52 N LYS A 5 0.347 -9.621 11.157 1.00 0.00 N ATOM 53 CA LYS A 5 0.767 -8.385 10.536 1.00 0.00 C ATOM 54 C LYS A 5 0.932 -8.530 9.035 1.00 0.00 C ATOM 55 O LYS A 5 1.793 -7.922 8.401 1.00 0.00 O ATOM 56 CB LYS A 5 2.071 -7.884 11.191 1.00 0.00 C ATOM 57 CG LYS A 5 1.887 -7.514 12.671 1.00 0.00 C ATOM 58 CD LYS A 5 1.112 -6.204 12.895 1.00 0.00 C ATOM 59 CE LYS A 5 0.336 -6.171 14.217 1.00 0.00 C ATOM 60 NZ LYS A 5 -0.849 -7.059 14.173 1.00 0.00 N ATOM 0 H LYS A 5 1.124 -10.257 11.336 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.017 -7.645 10.696 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.835 -8.656 11.106 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.436 -7.013 10.646 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.363 -8.326 13.176 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.868 -7.429 13.139 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.812 -5.369 12.873 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.415 -6.058 12.070 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.991 -6.477 15.033 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.019 -5.150 14.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.693 -6.526 14.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.980 -7.415 13.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.707 -7.860 14.821 1.00 0.00 H new ATOM 74 N SER A 6 0.039 -9.326 8.441 1.00 0.00 N ATOM 75 CA SER A 6 -0.233 -9.417 7.014 1.00 0.00 C ATOM 76 C SER A 6 -0.648 -8.097 6.378 1.00 0.00 C ATOM 77 O SER A 6 -1.436 -7.328 6.925 1.00 0.00 O ATOM 78 CB SER A 6 -1.344 -10.463 6.721 1.00 0.00 C ATOM 79 OG SER A 6 -2.504 -10.211 7.521 1.00 0.00 O ATOM 0 H SER A 6 -0.547 -9.962 8.982 1.00 0.00 H new ATOM 0 HA SER A 6 0.715 -9.720 6.571 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.611 -10.430 5.665 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.968 -11.466 6.924 1.00 0.00 H new ATOM 0 HG SER A 6 -3.085 -11.000 7.513 1.00 0.00 H new ATOM 85 N ALA A 7 -0.126 -7.798 5.182 1.00 0.00 N ATOM 86 CA ALA A 7 -0.493 -6.623 4.432 1.00 0.00 C ATOM 87 C ALA A 7 -1.066 -7.011 3.085 1.00 0.00 C ATOM 88 O ALA A 7 -0.824 -8.102 2.566 1.00 0.00 O ATOM 89 CB ALA A 7 0.769 -5.759 4.236 1.00 0.00 C ATOM 0 H ALA A 7 0.569 -8.381 4.716 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.254 -6.063 4.976 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.513 -4.864 3.670 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.168 -5.471 5.209 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.520 -6.330 3.691 1.00 0.00 H new ATOM 95 N CYS A 8 -1.852 -6.104 2.484 1.00 0.00 N ATOM 96 CA CYS A 8 -2.265 -6.193 1.099 1.00 0.00 C ATOM 97 C CYS A 8 -1.760 -4.991 0.306 1.00 0.00 C ATOM 98 O CYS A 8 -1.975 -3.830 0.650 1.00 0.00 O ATOM 99 CB CYS A 8 -3.795 -6.321 0.954 1.00 0.00 C ATOM 100 SG CYS A 8 -4.453 -7.706 1.934 1.00 0.00 S ATOM 0 H CYS A 8 -2.217 -5.281 2.964 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.819 -7.101 0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.269 -5.393 1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.050 -6.465 -0.096 1.00 0.00 H new ATOM 105 N CYS A 9 -1.075 -5.271 -0.815 1.00 0.00 N ATOM 106 CA CYS A 9 -0.593 -4.299 -1.767 1.00 0.00 C ATOM 107 C CYS A 9 -1.104 -4.688 -3.140 1.00 0.00 C ATOM 108 O CYS A 9 -1.288 -5.863 -3.438 1.00 0.00 O ATOM 109 CB CYS A 9 0.957 -4.368 -1.755 1.00 0.00 C ATOM 110 SG CYS A 9 1.860 -3.254 -2.887 1.00 0.00 S ATOM 0 H CYS A 9 -0.840 -6.228 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.932 -3.293 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.295 -4.162 -0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.250 -5.392 -1.986 1.00 0.00 H new ATOM 115 N ASP A 10 -1.371 -3.705 -4.022 1.00 0.00 N ATOM 116 CA ASP A 10 -1.709 -3.976 -5.400 1.00 0.00 C ATOM 117 C ASP A 10 -0.658 -3.326 -6.284 1.00 0.00 C ATOM 118 O ASP A 10 0.330 -3.959 -6.644 1.00 0.00 O ATOM 119 CB ASP A 10 -3.127 -3.469 -5.704 1.00 0.00 C ATOM 120 CG ASP A 10 -4.148 -4.531 -5.360 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.562 -5.361 -6.144 1.00 0.00 O ATOM 122 OD2 ASP A 10 -4.627 -4.451 -4.082 1.00 0.00 O ATOM 0 H ASP A 10 -1.354 -2.713 -3.784 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.712 -5.048 -5.598 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.327 -2.563 -5.132 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.208 -3.205 -6.758 1.00 0.00 H new ATOM 128 N THR A 11 -0.810 -2.027 -6.626 1.00 0.00 N ATOM 129 CA THR A 11 0.156 -1.316 -7.452 1.00 0.00 C ATOM 130 C THR A 11 1.326 -0.884 -6.607 1.00 0.00 C ATOM 131 O THR A 11 1.258 0.033 -5.786 1.00 0.00 O ATOM 132 CB THR A 11 -0.363 -0.087 -8.183 1.00 0.00 C ATOM 133 OG1 THR A 11 -1.479 -0.407 -9.002 1.00 0.00 O ATOM 134 CG2 THR A 11 0.712 0.426 -9.149 1.00 0.00 C ATOM 0 H THR A 11 -1.604 -1.457 -6.333 1.00 0.00 H new ATOM 0 HA THR A 11 0.427 -2.038 -8.223 1.00 0.00 H new ATOM 0 HB THR A 11 -0.632 0.646 -7.422 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.793 0.402 -9.458 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.340 1.307 -9.673 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.609 0.689 -8.589 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.952 -0.353 -9.873 1.00 0.00 H new ATOM 142 N CYS A 12 2.440 -1.587 -6.820 1.00 0.00 N ATOM 143 CA CYS A 12 3.730 -1.321 -6.240 1.00 0.00 C ATOM 144 C CYS A 12 4.461 -0.235 -7.010 1.00 0.00 C ATOM 145 O CYS A 12 4.231 -0.034 -8.201 1.00 0.00 O ATOM 146 CB CYS A 12 4.567 -2.623 -6.245 1.00 0.00 C ATOM 147 SG CYS A 12 6.063 -2.546 -5.228 1.00 0.00 S ATOM 0 H CYS A 12 2.452 -2.399 -7.438 1.00 0.00 H new ATOM 0 HA CYS A 12 3.589 -0.973 -5.217 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.943 -3.444 -5.892 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.850 -2.856 -7.271 1.00 0.00 H new ATOM 152 N LEU A 13 5.394 0.455 -6.344 1.00 0.00 N ATOM 153 CA LEU A 13 6.272 1.391 -6.986 1.00 0.00 C ATOM 154 C LEU A 13 7.505 1.475 -6.114 1.00 0.00 C ATOM 155 O LEU A 13 7.534 2.053 -5.022 1.00 0.00 O ATOM 156 CB LEU A 13 5.560 2.753 -7.107 1.00 0.00 C ATOM 157 CG LEU A 13 6.234 3.890 -7.906 1.00 0.00 C ATOM 158 CD1 LEU A 13 7.413 4.529 -7.169 1.00 0.00 C ATOM 159 CD2 LEU A 13 6.633 3.469 -9.323 1.00 0.00 C ATOM 0 H LEU A 13 5.548 0.366 -5.340 1.00 0.00 H new ATOM 0 HA LEU A 13 6.548 1.085 -7.995 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.583 2.573 -7.555 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.385 3.122 -6.096 1.00 0.00 H new ATOM 0 HG LEU A 13 5.465 4.657 -8.001 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.841 5.320 -7.785 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.067 4.951 -6.225 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.172 3.772 -6.971 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.101 4.310 -9.834 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.337 2.638 -9.271 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.745 3.158 -9.874 1.00 0.00 H new ATOM 171 N CYS A 14 8.559 0.786 -6.574 1.00 0.00 N ATOM 172 CA CYS A 14 9.898 0.911 -6.056 1.00 0.00 C ATOM 173 C CYS A 14 10.697 1.914 -6.841 1.00 0.00 C ATOM 174 O CYS A 14 10.587 2.003 -8.059 1.00 0.00 O ATOM 175 CB CYS A 14 10.656 -0.434 -5.972 1.00 0.00 C ATOM 176 SG CYS A 14 9.951 -1.654 -4.801 1.00 0.00 S ATOM 0 H CYS A 14 8.485 0.113 -7.337 1.00 0.00 H new ATOM 0 HA CYS A 14 9.784 1.269 -5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.682 -0.881 -6.966 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.688 -0.234 -5.686 1.00 0.00 H new ATOM 181 N THR A 15 11.548 2.693 -6.162 1.00 0.00 N ATOM 182 CA THR A 15 12.430 3.624 -6.853 1.00 0.00 C ATOM 183 C THR A 15 13.649 2.971 -7.465 1.00 0.00 C ATOM 184 O THR A 15 14.248 2.042 -6.926 1.00 0.00 O ATOM 185 CB THR A 15 12.930 4.786 -6.008 1.00 0.00 C ATOM 186 OG1 THR A 15 13.634 4.375 -4.837 1.00 0.00 O ATOM 187 CG2 THR A 15 11.713 5.601 -5.561 1.00 0.00 C ATOM 0 H THR A 15 11.640 2.694 -5.146 1.00 0.00 H new ATOM 0 HA THR A 15 11.770 4.007 -7.632 1.00 0.00 H new ATOM 0 HB THR A 15 13.625 5.359 -6.622 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.930 5.165 -4.339 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.043 6.443 -4.952 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.182 5.973 -6.437 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.047 4.968 -4.975 1.00 0.00 H new ATOM 195 N ARG A 16 14.065 3.485 -8.633 1.00 0.00 N ATOM 196 CA ARG A 16 15.376 3.248 -9.191 1.00 0.00 C ATOM 197 C ARG A 16 16.350 4.205 -8.527 1.00 0.00 C ATOM 198 O ARG A 16 16.267 5.419 -8.708 1.00 0.00 O ATOM 199 CB ARG A 16 15.380 3.413 -10.726 1.00 0.00 C ATOM 200 CG ARG A 16 14.646 2.275 -11.458 1.00 0.00 C ATOM 201 CD ARG A 16 15.414 0.947 -11.489 1.00 0.00 C ATOM 202 NE ARG A 16 14.507 -0.098 -12.065 1.00 0.00 N ATOM 203 CZ ARG A 16 14.954 -1.203 -12.733 1.00 0.00 C ATOM 204 NH1 ARG A 16 16.270 -1.361 -13.054 1.00 0.00 N ATOM 205 NH2 ARG A 16 14.060 -2.169 -13.086 1.00 0.00 N ATOM 0 H ARG A 16 13.479 4.085 -9.214 1.00 0.00 H new ATOM 0 HA ARG A 16 15.677 2.219 -8.996 1.00 0.00 H new ATOM 0 HB2 ARG A 16 14.913 4.364 -10.984 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.411 3.458 -11.078 1.00 0.00 H new ATOM 0 HG2 ARG A 16 13.681 2.112 -10.978 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.443 2.588 -12.482 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.317 1.043 -12.092 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.730 0.666 -10.484 1.00 0.00 H new ATOM 0 HE ARG A 16 13.500 0.022 -11.952 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.948 -0.644 -12.795 1.00 0.00 H new ATOM 0 HH12 ARG A 16 16.576 -2.196 -13.553 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.073 -2.061 -12.851 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.378 -3.000 -13.585 1.00 0.00 H new ATOM 219 N SER A 17 17.269 3.684 -7.701 1.00 0.00 N ATOM 220 CA SER A 17 18.063 4.492 -6.794 1.00 0.00 C ATOM 221 C SER A 17 19.041 3.584 -6.083 1.00 0.00 C ATOM 222 O SER A 17 19.223 2.417 -6.431 1.00 0.00 O ATOM 223 CB SER A 17 17.202 5.237 -5.722 1.00 0.00 C ATOM 224 OG SER A 17 17.905 6.297 -5.069 1.00 0.00 O ATOM 0 H SER A 17 17.475 2.686 -7.651 1.00 0.00 H new ATOM 0 HA SER A 17 18.568 5.254 -7.388 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.310 5.642 -6.200 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.865 4.519 -4.974 1.00 0.00 H new ATOM 0 HG SER A 17 18.689 6.546 -5.601 1.00 0.00 H new ATOM 230 N GLN A 18 19.694 4.102 -5.039 1.00 0.00 N ATOM 231 CA GLN A 18 20.813 3.483 -4.373 1.00 0.00 C ATOM 232 C GLN A 18 20.875 4.040 -2.945 1.00 0.00 C ATOM 233 O GLN A 18 21.458 5.107 -2.717 1.00 0.00 O ATOM 234 CB GLN A 18 22.157 3.847 -5.069 1.00 0.00 C ATOM 235 CG GLN A 18 22.365 3.231 -6.475 1.00 0.00 C ATOM 236 CD GLN A 18 23.738 3.556 -7.060 1.00 0.00 C ATOM 237 OE1 GLN A 18 24.551 2.660 -7.319 1.00 0.00 O ATOM 238 NE2 GLN A 18 24.021 4.851 -7.301 1.00 0.00 N ATOM 0 H GLN A 18 19.437 5.000 -4.629 1.00 0.00 H new ATOM 0 HA GLN A 18 20.678 2.402 -4.396 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.221 4.932 -5.153 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.978 3.528 -4.426 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.246 2.149 -6.415 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.591 3.600 -7.148 1.00 0.00 H new ATOM 0 HE21 GLN A 18 23.335 5.573 -7.079 1.00 0.00 H new ATOM 0 HE22 GLN A 18 24.921 5.110 -7.705 1.00 0.00 H new ATOM 247 N PRO A 19 20.298 3.378 -1.945 1.00 0.00 N ATOM 248 CA PRO A 19 19.467 2.181 -2.051 1.00 0.00 C ATOM 249 C PRO A 19 18.072 2.478 -2.593 1.00 0.00 C ATOM 250 O PRO A 19 17.602 3.606 -2.430 1.00 0.00 O ATOM 251 CB PRO A 19 19.389 1.695 -0.595 1.00 0.00 C ATOM 252 CG PRO A 19 19.497 2.963 0.247 1.00 0.00 C ATOM 253 CD PRO A 19 20.481 3.805 -0.560 1.00 0.00 C ATOM 0 HA PRO A 19 19.882 1.451 -2.746 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.453 1.171 -0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.196 0.999 -0.367 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.533 3.460 0.360 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.868 2.755 1.251 1.00 0.00 H new ATOM 0 HD2 PRO A 19 20.276 4.869 -0.445 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.506 3.640 -0.228 1.00 0.00 H new ATOM 261 N PRO A 20 17.386 1.531 -3.235 1.00 0.00 N ATOM 262 CA PRO A 20 15.995 1.694 -3.625 1.00 0.00 C ATOM 263 C PRO A 20 15.093 1.699 -2.411 1.00 0.00 C ATOM 264 O PRO A 20 15.468 1.247 -1.326 1.00 0.00 O ATOM 265 CB PRO A 20 15.734 0.470 -4.513 1.00 0.00 C ATOM 266 CG PRO A 20 16.615 -0.618 -3.908 1.00 0.00 C ATOM 267 CD PRO A 20 17.853 0.158 -3.453 1.00 0.00 C ATOM 0 HA PRO A 20 15.797 2.636 -4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.682 0.185 -4.501 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.999 0.667 -5.552 1.00 0.00 H new ATOM 0 HG2 PRO A 20 16.123 -1.119 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.866 -1.387 -4.638 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.270 -0.266 -2.540 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.639 0.124 -4.208 1.00 0.00 H new ATOM 275 N THR A 21 13.880 2.228 -2.572 1.00 0.00 N ATOM 276 CA THR A 21 13.031 2.626 -1.463 1.00 0.00 C ATOM 277 C THR A 21 11.658 2.652 -2.073 1.00 0.00 C ATOM 278 O THR A 21 11.488 2.979 -3.246 1.00 0.00 O ATOM 279 CB THR A 21 13.401 4.010 -0.937 1.00 0.00 C ATOM 280 OG1 THR A 21 14.695 3.985 -0.348 1.00 0.00 O ATOM 281 CG2 THR A 21 12.467 4.480 0.177 1.00 0.00 C ATOM 0 H THR A 21 13.460 2.391 -3.487 1.00 0.00 H new ATOM 0 HA THR A 21 13.121 1.954 -0.610 1.00 0.00 H new ATOM 0 HB THR A 21 13.340 4.675 -1.798 1.00 0.00 H new ATOM 0 HG1 THR A 21 14.921 4.879 -0.016 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.774 5.470 0.516 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.445 4.526 -0.200 1.00 0.00 H new ATOM 0 HG23 THR A 21 12.515 3.780 1.011 1.00 0.00 H new ATOM 289 N CYS A 22 10.639 2.150 -1.349 1.00 0.00 N ATOM 290 CA CYS A 22 9.493 1.628 -2.055 1.00 0.00 C ATOM 291 C CYS A 22 8.219 1.858 -1.297 1.00 0.00 C ATOM 292 O CYS A 22 8.201 2.305 -0.147 1.00 0.00 O ATOM 293 CB CYS A 22 9.739 0.114 -2.332 1.00 0.00 C ATOM 294 SG CYS A 22 8.670 -0.649 -3.594 1.00 0.00 S ATOM 0 H CYS A 22 10.598 2.102 -0.331 1.00 0.00 H new ATOM 0 HA CYS A 22 9.374 2.157 -3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.777 -0.015 -2.637 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.611 -0.432 -1.397 1.00 0.00 H new ATOM 299 N ARG A 23 7.110 1.529 -1.967 1.00 0.00 N ATOM 300 CA ARG A 23 5.793 1.825 -1.493 1.00 0.00 C ATOM 301 C ARG A 23 4.769 1.209 -2.418 1.00 0.00 C ATOM 302 O ARG A 23 5.046 0.783 -3.540 1.00 0.00 O ATOM 303 CB ARG A 23 5.517 3.354 -1.509 1.00 0.00 C ATOM 304 CG ARG A 23 5.852 4.027 -2.859 1.00 0.00 C ATOM 305 CD ARG A 23 5.119 5.342 -3.148 1.00 0.00 C ATOM 306 NE ARG A 23 5.381 6.308 -2.047 1.00 0.00 N ATOM 307 CZ ARG A 23 4.517 6.586 -1.025 1.00 0.00 C ATOM 308 NH1 ARG A 23 3.278 6.026 -0.939 1.00 0.00 N ATOM 309 NH2 ARG A 23 4.945 7.457 -0.073 1.00 0.00 N ATOM 0 H ARG A 23 7.123 1.043 -2.864 1.00 0.00 H new ATOM 0 HA ARG A 23 5.724 1.432 -0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.466 3.528 -1.276 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.101 3.829 -0.721 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.925 4.216 -2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.626 3.323 -3.660 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.455 5.757 -4.098 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.048 5.161 -3.240 1.00 0.00 H new ATOM 0 HE ARG A 23 6.274 6.801 -2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.964 5.371 -1.655 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.665 6.262 -0.159 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.875 7.871 -0.142 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.336 7.696 0.710 1.00 0.00 H new ATOM 323 N CYS A 24 3.527 1.142 -1.925 1.00 0.00 N ATOM 324 CA CYS A 24 2.377 0.700 -2.677 1.00 0.00 C ATOM 325 C CYS A 24 1.518 1.910 -2.959 1.00 0.00 C ATOM 326 O CYS A 24 0.825 2.421 -2.085 1.00 0.00 O ATOM 327 CB CYS A 24 1.585 -0.379 -1.899 1.00 0.00 C ATOM 328 SG CYS A 24 2.632 -1.848 -1.646 1.00 0.00 S ATOM 0 H CYS A 24 3.302 1.404 -0.965 1.00 0.00 H new ATOM 0 HA CYS A 24 2.694 0.241 -3.613 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.260 0.018 -0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.686 -0.652 -2.451 1.00 0.00 H new ATOM 333 N VAL A 25 1.617 2.444 -4.190 1.00 0.00 N ATOM 334 CA VAL A 25 0.854 3.581 -4.678 1.00 0.00 C ATOM 335 C VAL A 25 -0.649 3.393 -4.715 1.00 0.00 C ATOM 336 O VAL A 25 -1.413 4.355 -4.704 1.00 0.00 O ATOM 337 CB VAL A 25 1.388 4.146 -5.984 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.816 4.656 -5.728 1.00 0.00 C ATOM 339 CG2 VAL A 25 1.370 3.108 -7.114 1.00 0.00 C ATOM 0 H VAL A 25 2.259 2.073 -4.890 1.00 0.00 H new ATOM 0 HA VAL A 25 1.017 4.334 -3.906 1.00 0.00 H new ATOM 0 HB VAL A 25 0.744 4.962 -6.313 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.226 5.068 -6.650 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.794 5.431 -4.962 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.442 3.830 -5.390 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.760 3.557 -8.027 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.990 2.256 -6.835 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.347 2.772 -7.284 1.00 0.00 H new ATOM 349 N ASP A 26 -1.130 2.136 -4.782 1.00 0.00 N ATOM 350 CA ASP A 26 -2.559 1.888 -4.800 1.00 0.00 C ATOM 351 C ASP A 26 -3.200 2.058 -3.430 1.00 0.00 C ATOM 352 O ASP A 26 -2.657 1.678 -2.397 1.00 0.00 O ATOM 353 CB ASP A 26 -2.938 0.503 -5.382 1.00 0.00 C ATOM 354 CG ASP A 26 -4.407 0.487 -5.803 1.00 0.00 C ATOM 355 OD1 ASP A 26 -4.949 1.361 -6.451 1.00 0.00 O ATOM 356 OD2 ASP A 26 -5.078 -0.610 -5.360 1.00 0.00 O ATOM 0 H ASP A 26 -0.549 1.298 -4.823 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.957 2.650 -5.470 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.305 0.276 -6.240 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.758 -0.273 -4.638 1.00 0.00 H new ATOM 362 N VAL A 27 -4.404 2.637 -3.435 1.00 0.00 N ATOM 363 CA VAL A 27 -5.139 2.958 -2.239 1.00 0.00 C ATOM 364 C VAL A 27 -5.926 1.791 -1.684 1.00 0.00 C ATOM 365 O VAL A 27 -6.380 0.896 -2.397 1.00 0.00 O ATOM 366 CB VAL A 27 -6.058 4.154 -2.443 1.00 0.00 C ATOM 367 CG1 VAL A 27 -5.294 5.276 -3.168 1.00 0.00 C ATOM 368 CG2 VAL A 27 -7.338 3.785 -3.210 1.00 0.00 C ATOM 0 H VAL A 27 -4.892 2.895 -4.293 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.380 3.216 -1.500 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.373 4.503 -1.460 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.954 6.131 -3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.435 5.578 -2.568 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.950 4.915 -4.137 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.959 4.673 -3.329 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.073 3.393 -4.192 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.890 3.028 -2.653 1.00 0.00 H new ATOM 378 N ARG A 28 -6.110 1.802 -0.357 1.00 0.00 N ATOM 379 CA ARG A 28 -6.948 0.858 0.340 1.00 0.00 C ATOM 380 C ARG A 28 -8.118 1.572 0.992 1.00 0.00 C ATOM 381 O ARG A 28 -8.114 2.783 1.195 1.00 0.00 O ATOM 382 CB ARG A 28 -6.117 0.120 1.404 1.00 0.00 C ATOM 383 CG ARG A 28 -5.033 -0.791 0.802 1.00 0.00 C ATOM 384 CD ARG A 28 -5.572 -2.065 0.152 1.00 0.00 C ATOM 385 NE ARG A 28 -6.014 -2.945 1.264 1.00 0.00 N ATOM 386 CZ ARG A 28 -6.720 -4.095 1.083 1.00 0.00 C ATOM 387 NH1 ARG A 28 -7.040 -4.553 -0.155 1.00 0.00 N ATOM 388 NH2 ARG A 28 -7.087 -4.777 2.201 1.00 0.00 N ATOM 0 H ARG A 28 -5.667 2.484 0.259 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.341 0.135 -0.375 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.645 0.852 2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.783 -0.480 2.024 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.473 -0.226 0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.330 -1.067 1.588 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.401 -1.839 -0.518 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.802 -2.552 -0.447 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.775 -2.672 2.217 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.750 -4.032 -0.982 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.570 -5.418 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.832 -4.421 3.122 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.617 -5.644 2.118 1.00 0.00 H new ATOM 402 N GLU A 29 -9.176 0.799 1.311 1.00 0.00 N ATOM 403 CA GLU A 29 -10.316 1.139 2.144 1.00 0.00 C ATOM 404 C GLU A 29 -10.006 1.688 3.525 1.00 0.00 C ATOM 405 O GLU A 29 -10.763 2.457 4.125 1.00 0.00 O ATOM 406 CB GLU A 29 -11.198 -0.113 2.288 1.00 0.00 C ATOM 407 CG GLU A 29 -11.902 -0.473 0.961 1.00 0.00 C ATOM 408 CD GLU A 29 -13.054 -1.449 1.162 1.00 0.00 C ATOM 409 OE1 GLU A 29 -14.224 -1.212 0.927 1.00 0.00 O ATOM 410 OE2 GLU A 29 -12.660 -2.673 1.635 1.00 0.00 O ATOM 0 H GLU A 29 -9.247 -0.155 0.956 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.814 1.961 1.629 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.586 -0.954 2.615 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.946 0.056 3.062 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.278 0.437 0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.176 -0.908 0.274 1.00 0.00 H new ATOM 418 N SER A 30 -8.863 1.256 4.052 1.00 0.00 N ATOM 419 CA SER A 30 -8.459 1.364 5.436 1.00 0.00 C ATOM 420 C SER A 30 -6.959 1.294 5.427 1.00 0.00 C ATOM 421 O SER A 30 -6.340 1.308 4.366 1.00 0.00 O ATOM 422 CB SER A 30 -8.955 0.158 6.308 1.00 0.00 C ATOM 423 OG SER A 30 -10.378 0.092 6.415 1.00 0.00 O ATOM 0 H SER A 30 -8.156 0.793 3.481 1.00 0.00 H new ATOM 0 HA SER A 30 -8.874 2.280 5.855 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.586 -0.772 5.875 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.525 0.238 7.306 1.00 0.00 H new ATOM 0 HG SER A 30 -10.629 -0.678 6.967 1.00 0.00 H new ATOM 429 N CYS A 31 -6.318 1.199 6.599 1.00 0.00 N ATOM 430 CA CYS A 31 -4.902 0.943 6.675 1.00 0.00 C ATOM 431 C CYS A 31 -4.605 -0.180 7.663 1.00 0.00 C ATOM 432 O CYS A 31 -5.421 -1.067 7.908 1.00 0.00 O ATOM 433 CB CYS A 31 -4.181 2.269 7.022 1.00 0.00 C ATOM 434 SG CYS A 31 -2.457 2.330 6.430 1.00 0.00 S ATOM 0 H CYS A 31 -6.775 1.299 7.505 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.524 0.594 5.714 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.736 3.101 6.588 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.192 2.408 8.103 1.00 0.00 H new ATOM 439 N HIS A 32 -3.381 -0.177 8.213 1.00 0.00 N ATOM 440 CA HIS A 32 -2.843 -1.196 9.071 1.00 0.00 C ATOM 441 C HIS A 32 -1.597 -0.601 9.658 1.00 0.00 C ATOM 442 O HIS A 32 -0.957 0.242 9.036 1.00 0.00 O ATOM 443 CB HIS A 32 -2.480 -2.435 8.233 1.00 0.00 C ATOM 444 CG HIS A 32 -1.933 -3.647 8.913 1.00 0.00 C ATOM 445 ND1 HIS A 32 -0.751 -3.897 9.518 1.00 0.00 N flip ATOM 446 CD2 HIS A 32 -2.545 -4.847 8.720 1.00 0.00 C flip ATOM 447 CE1 HIS A 32 -0.663 -5.252 9.680 1.00 0.00 C flip ATOM 448 NE2 HIS A 32 -1.767 -5.797 9.195 1.00 0.00 N flip ATOM 0 H HIS A 32 -2.721 0.584 8.051 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.552 -1.504 9.840 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.377 -2.740 7.694 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.750 -2.122 7.486 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.508 -4.995 8.255 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.164 -5.785 10.126 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.981 -6.794 9.190 1.00 0.00 H new ATOM 457 N SER A 33 -1.173 -1.047 10.849 1.00 0.00 N ATOM 458 CA SER A 33 -0.033 -0.470 11.566 1.00 0.00 C ATOM 459 C SER A 33 1.309 -0.955 11.039 1.00 0.00 C ATOM 460 O SER A 33 2.304 -1.006 11.754 1.00 0.00 O ATOM 461 CB SER A 33 -0.037 -0.812 13.077 1.00 0.00 C ATOM 462 OG SER A 33 -1.221 -0.337 13.717 1.00 0.00 O ATOM 0 H SER A 33 -1.615 -1.822 11.342 1.00 0.00 H new ATOM 0 HA SER A 33 -0.150 0.602 11.406 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.040 -1.891 13.207 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.838 -0.370 13.554 1.00 0.00 H new ATOM 0 HG SER A 33 -1.194 -0.570 14.669 1.00 0.00 H new ATOM 468 N ALA A 34 1.379 -1.305 9.744 1.00 0.00 N ATOM 469 CA ALA A 34 2.573 -1.732 9.064 1.00 0.00 C ATOM 470 C ALA A 34 3.267 -0.558 8.382 1.00 0.00 C ATOM 471 O ALA A 34 4.318 -0.687 7.757 1.00 0.00 O ATOM 472 CB ALA A 34 2.173 -2.789 8.018 1.00 0.00 C ATOM 0 H ALA A 34 0.562 -1.291 9.134 1.00 0.00 H new ATOM 0 HA ALA A 34 3.273 -2.152 9.786 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.062 -3.130 7.487 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.702 -3.635 8.518 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.472 -2.351 7.308 1.00 0.00 H new ATOM 478 N CYS A 35 2.671 0.642 8.471 1.00 0.00 N ATOM 479 CA CYS A 35 3.234 1.833 7.913 1.00 0.00 C ATOM 480 C CYS A 35 2.821 3.027 8.751 1.00 0.00 C ATOM 481 O CYS A 35 1.765 3.031 9.377 1.00 0.00 O ATOM 482 CB CYS A 35 2.748 1.975 6.463 1.00 0.00 C ATOM 483 SG CYS A 35 3.777 3.113 5.495 1.00 0.00 S ATOM 0 H CYS A 35 1.778 0.790 8.941 1.00 0.00 H new ATOM 0 HA CYS A 35 4.323 1.780 7.914 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.747 0.995 5.986 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.718 2.331 6.462 1.00 0.00 H new ATOM 488 N ASP A 36 3.670 4.073 8.789 1.00 0.00 N ATOM 489 CA ASP A 36 3.581 5.139 9.762 1.00 0.00 C ATOM 490 C ASP A 36 2.514 6.163 9.401 1.00 0.00 C ATOM 491 O ASP A 36 1.425 6.162 9.959 1.00 0.00 O ATOM 492 CB ASP A 36 4.972 5.807 9.951 1.00 0.00 C ATOM 493 CG ASP A 36 6.034 4.743 10.181 1.00 0.00 C ATOM 494 OD1 ASP A 36 6.416 4.315 11.250 1.00 0.00 O ATOM 495 OD2 ASP A 36 6.545 4.262 8.998 1.00 0.00 O ATOM 0 H ASP A 36 4.440 4.187 8.130 1.00 0.00 H new ATOM 0 HA ASP A 36 3.274 4.700 10.711 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.223 6.398 9.071 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.943 6.493 10.798 1.00 0.00 H new ATOM 501 N LYS A 37 2.774 7.059 8.429 1.00 0.00 N ATOM 502 CA LYS A 37 1.882 8.155 8.111 1.00 0.00 C ATOM 503 C LYS A 37 0.794 7.767 7.132 1.00 0.00 C ATOM 504 O LYS A 37 0.782 8.155 5.962 1.00 0.00 O ATOM 505 CB LYS A 37 2.685 9.345 7.537 1.00 0.00 C ATOM 506 CG LYS A 37 1.912 10.671 7.496 1.00 0.00 C ATOM 507 CD LYS A 37 1.766 11.288 8.891 1.00 0.00 C ATOM 508 CE LYS A 37 1.021 12.622 8.896 1.00 0.00 C ATOM 509 NZ LYS A 37 0.970 13.151 10.271 1.00 0.00 N ATOM 0 H LYS A 37 3.613 7.030 7.850 1.00 0.00 H new ATOM 0 HA LYS A 37 1.395 8.439 9.044 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.586 9.482 8.135 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.008 9.096 6.526 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.428 11.372 6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.924 10.503 7.068 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.239 10.585 9.537 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.757 11.434 9.320 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.522 13.333 8.240 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.011 12.488 8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.463 14.059 10.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.473 12.474 10.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.938 13.293 10.624 1.00 0.00 H new ATOM 523 N CYS A 38 -0.153 6.943 7.593 1.00 0.00 N ATOM 524 CA CYS A 38 -1.323 6.575 6.845 1.00 0.00 C ATOM 525 C CYS A 38 -2.446 7.566 7.030 1.00 0.00 C ATOM 526 O CYS A 38 -3.055 7.661 8.096 1.00 0.00 O ATOM 527 CB CYS A 38 -1.734 5.140 7.209 1.00 0.00 C ATOM 528 SG CYS A 38 -2.293 4.222 5.746 1.00 0.00 S ATOM 0 H CYS A 38 -0.111 6.513 8.517 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.085 6.601 5.782 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.890 4.622 7.665 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.531 5.165 7.952 1.00 0.00 H new ATOM 533 N VAL A 39 -2.726 8.357 5.986 1.00 0.00 N ATOM 534 CA VAL A 39 -3.784 9.332 5.998 1.00 0.00 C ATOM 535 C VAL A 39 -4.892 8.767 5.137 1.00 0.00 C ATOM 536 O VAL A 39 -4.659 7.861 4.331 1.00 0.00 O ATOM 537 CB VAL A 39 -3.301 10.677 5.485 1.00 0.00 C ATOM 538 CG1 VAL A 39 -1.913 10.996 6.050 1.00 0.00 C ATOM 539 CG2 VAL A 39 -3.200 10.728 3.968 1.00 0.00 C ATOM 0 H VAL A 39 -2.209 8.325 5.107 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.140 9.515 7.012 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.042 11.406 5.814 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.580 11.963 5.673 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.962 11.028 7.138 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.208 10.224 5.741 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.850 11.713 3.660 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.497 9.969 3.624 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.181 10.538 3.531 1.00 0.00 H new ATOM 549 N CYS A 40 -6.119 9.299 5.235 1.00 0.00 N ATOM 550 CA CYS A 40 -7.226 8.722 4.527 1.00 0.00 C ATOM 551 C CYS A 40 -8.206 9.789 4.134 1.00 0.00 C ATOM 552 O CYS A 40 -8.719 10.563 4.937 1.00 0.00 O ATOM 553 CB CYS A 40 -8.018 7.731 5.400 1.00 0.00 C ATOM 554 SG CYS A 40 -7.144 6.197 5.834 1.00 0.00 S ATOM 0 H CYS A 40 -6.349 10.119 5.796 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.798 8.214 3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.307 8.237 6.321 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.938 7.469 4.878 1.00 0.00 H new ATOM 559 N ALA A 41 -8.488 9.857 2.829 1.00 0.00 N ATOM 560 CA ALA A 41 -9.596 10.604 2.310 1.00 0.00 C ATOM 561 C ALA A 41 -10.930 10.013 2.716 1.00 0.00 C ATOM 562 O ALA A 41 -11.209 8.829 2.537 1.00 0.00 O ATOM 563 CB ALA A 41 -9.499 10.809 0.797 1.00 0.00 C ATOM 0 H ALA A 41 -7.938 9.385 2.112 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.539 11.592 2.766 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.361 11.380 0.451 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.585 11.354 0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.482 9.840 0.299 1.00 0.00 H new ATOM 569 N TYR A 42 -11.811 10.879 3.214 1.00 0.00 N ATOM 570 CA TYR A 42 -13.113 10.596 3.778 1.00 0.00 C ATOM 571 C TYR A 42 -14.197 10.471 2.719 1.00 0.00 C ATOM 572 O TYR A 42 -15.379 10.703 2.946 1.00 0.00 O ATOM 573 CB TYR A 42 -13.435 11.745 4.773 1.00 0.00 C ATOM 574 CG TYR A 42 -13.024 13.091 4.196 1.00 0.00 C ATOM 575 CD1 TYR A 42 -13.756 13.662 3.141 1.00 0.00 C ATOM 576 CD2 TYR A 42 -11.817 13.709 4.585 1.00 0.00 C ATOM 577 CE1 TYR A 42 -13.292 14.803 2.477 1.00 0.00 C ATOM 578 CE2 TYR A 42 -11.361 14.861 3.930 1.00 0.00 C ATOM 579 CZ TYR A 42 -12.094 15.402 2.871 1.00 0.00 C ATOM 580 OH TYR A 42 -11.601 16.523 2.178 1.00 0.00 O ATOM 0 H TYR A 42 -11.607 11.878 3.231 1.00 0.00 H new ATOM 0 HA TYR A 42 -13.090 9.630 4.283 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -14.502 11.751 4.996 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.913 11.573 5.715 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -14.691 13.213 2.838 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.239 13.290 5.395 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.861 15.220 1.659 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.441 15.331 4.245 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.758 16.814 2.584 1.00 0.00 H new ATOM 590 N SER A 43 -13.762 10.098 1.519 1.00 0.00 N ATOM 591 CA SER A 43 -14.500 9.858 0.297 1.00 0.00 C ATOM 592 C SER A 43 -15.549 8.752 0.362 1.00 0.00 C ATOM 593 O SER A 43 -15.956 8.263 1.415 1.00 0.00 O ATOM 594 CB SER A 43 -13.513 9.543 -0.864 1.00 0.00 C ATOM 595 OG SER A 43 -12.458 10.497 -0.930 1.00 0.00 O ATOM 0 H SER A 43 -12.765 9.940 1.370 1.00 0.00 H new ATOM 0 HA SER A 43 -15.054 10.781 0.126 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.094 8.546 -0.726 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.055 9.533 -1.810 1.00 0.00 H new ATOM 0 HG SER A 43 -11.856 10.268 -1.669 1.00 0.00 H new ATOM 601 N ASN A 44 -15.968 8.282 -0.823 1.00 0.00 N ATOM 602 CA ASN A 44 -16.921 7.231 -1.010 1.00 0.00 C ATOM 603 C ASN A 44 -16.525 6.527 -2.306 1.00 0.00 C ATOM 604 O ASN A 44 -16.707 7.094 -3.388 1.00 0.00 O ATOM 605 CB ASN A 44 -18.320 7.865 -1.154 1.00 0.00 C ATOM 606 CG ASN A 44 -19.458 6.850 -1.153 1.00 0.00 C ATOM 607 OD1 ASN A 44 -20.144 6.697 -0.139 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.690 6.148 -2.282 1.00 0.00 N ATOM 0 H ASN A 44 -15.621 8.658 -1.706 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.940 6.528 -0.177 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.475 8.571 -0.338 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -18.356 8.437 -2.081 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -20.450 5.469 -2.313 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -19.105 6.297 -3.104 1.00 0.00 H new ATOM 615 N PRO A 45 -15.968 5.323 -2.268 1.00 0.00 N ATOM 616 CA PRO A 45 -15.473 4.652 -1.070 1.00 0.00 C ATOM 617 C PRO A 45 -14.236 5.354 -0.510 1.00 0.00 C ATOM 618 O PRO A 45 -13.642 6.156 -1.233 1.00 0.00 O ATOM 619 CB PRO A 45 -15.144 3.250 -1.601 1.00 0.00 C ATOM 620 CG PRO A 45 -14.645 3.499 -3.026 1.00 0.00 C ATOM 621 CD PRO A 45 -15.506 4.672 -3.499 1.00 0.00 C ATOM 0 HA PRO A 45 -16.181 4.646 -0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -14.384 2.761 -0.992 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.022 2.604 -1.593 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.584 3.746 -3.043 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.778 2.621 -3.658 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.930 5.360 -4.118 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.346 4.327 -4.103 1.00 0.00 H new ATOM 629 N PRO A 46 -13.836 5.151 0.737 1.00 0.00 N ATOM 630 CA PRO A 46 -12.716 5.875 1.318 1.00 0.00 C ATOM 631 C PRO A 46 -11.401 5.453 0.710 1.00 0.00 C ATOM 632 O PRO A 46 -11.296 4.370 0.138 1.00 0.00 O ATOM 633 CB PRO A 46 -12.778 5.521 2.801 1.00 0.00 C ATOM 634 CG PRO A 46 -13.474 4.164 2.845 1.00 0.00 C ATOM 635 CD PRO A 46 -14.476 4.250 1.695 1.00 0.00 C ATOM 0 HA PRO A 46 -12.781 6.948 1.138 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.781 5.469 3.238 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -13.334 6.270 3.364 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -12.769 3.345 2.705 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.971 3.997 3.801 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -14.666 3.270 1.257 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.437 4.641 2.031 1.00 0.00 H new ATOM 643 N GLN A 47 -10.386 6.319 0.783 1.00 0.00 N ATOM 644 CA GLN A 47 -9.106 6.067 0.182 1.00 0.00 C ATOM 645 C GLN A 47 -8.094 6.286 1.263 1.00 0.00 C ATOM 646 O GLN A 47 -8.296 7.132 2.126 1.00 0.00 O ATOM 647 CB GLN A 47 -8.798 7.051 -0.977 1.00 0.00 C ATOM 648 CG GLN A 47 -9.931 7.282 -2.007 1.00 0.00 C ATOM 649 CD GLN A 47 -10.072 6.149 -3.021 1.00 0.00 C ATOM 650 OE1 GLN A 47 -9.721 6.298 -4.198 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.583 4.991 -2.563 1.00 0.00 N ATOM 0 H GLN A 47 -10.446 7.215 1.267 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.089 5.059 -0.233 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.529 8.014 -0.544 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.921 6.685 -1.511 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.875 7.403 -1.476 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.743 8.214 -2.539 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.861 4.908 -1.585 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.692 4.197 -3.194 1.00 0.00 H new ATOM 660 N CYS A 48 -6.948 5.606 1.205 1.00 0.00 N ATOM 661 CA CYS A 48 -5.995 5.638 2.285 1.00 0.00 C ATOM 662 C CYS A 48 -4.674 5.235 1.699 1.00 0.00 C ATOM 663 O CYS A 48 -4.569 4.294 0.911 1.00 0.00 O ATOM 664 CB CYS A 48 -6.276 4.591 3.395 1.00 0.00 C ATOM 665 SG CYS A 48 -7.751 4.878 4.418 1.00 0.00 S ATOM 0 H CYS A 48 -6.668 5.028 0.413 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.034 6.635 2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.370 3.612 2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.407 4.547 4.052 1.00 0.00 H new ATOM 670 N GLN A 49 -3.645 6.026 2.050 1.00 0.00 N ATOM 671 CA GLN A 49 -2.311 5.930 1.539 1.00 0.00 C ATOM 672 C GLN A 49 -1.342 6.224 2.650 1.00 0.00 C ATOM 673 O GLN A 49 -1.541 7.134 3.454 1.00 0.00 O ATOM 674 CB GLN A 49 -2.057 7.001 0.456 1.00 0.00 C ATOM 675 CG GLN A 49 -2.558 6.575 -0.930 1.00 0.00 C ATOM 676 CD GLN A 49 -2.025 7.526 -1.995 1.00 0.00 C ATOM 677 OE1 GLN A 49 -1.073 7.214 -2.711 1.00 0.00 O ATOM 678 NE2 GLN A 49 -2.622 8.732 -2.094 1.00 0.00 N ATOM 0 H GLN A 49 -3.750 6.778 2.731 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.183 4.929 1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.550 7.929 0.746 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.989 7.211 0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.234 5.557 -1.145 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.648 6.572 -0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.409 8.963 -1.487 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.286 9.413 -2.775 1.00 0.00 H new ATOM 687 N CYS A 50 -0.230 5.477 2.677 1.00 0.00 N ATOM 688 CA CYS A 50 0.869 5.763 3.573 1.00 0.00 C ATOM 689 C CYS A 50 1.895 6.647 2.905 1.00 0.00 C ATOM 690 O CYS A 50 2.673 6.215 2.062 1.00 0.00 O ATOM 691 CB CYS A 50 1.551 4.478 4.087 1.00 0.00 C ATOM 692 SG CYS A 50 2.676 4.801 5.478 1.00 0.00 S ATOM 0 H CYS A 50 -0.079 4.665 2.078 1.00 0.00 H new ATOM 0 HA CYS A 50 0.444 6.286 4.429 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.788 3.764 4.398 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.108 4.015 3.273 1.00 0.00 H new ATOM 697 N TYR A 51 1.893 7.938 3.271 1.00 0.00 N ATOM 698 CA TYR A 51 2.894 8.934 2.925 1.00 0.00 C ATOM 699 C TYR A 51 4.349 8.574 3.200 1.00 0.00 C ATOM 700 O TYR A 51 5.273 9.083 2.572 1.00 0.00 O ATOM 701 CB TYR A 51 2.469 10.353 3.388 1.00 0.00 C ATOM 702 CG TYR A 51 1.529 10.875 2.316 1.00 0.00 C ATOM 703 CD1 TYR A 51 2.047 11.519 1.173 1.00 0.00 C ATOM 704 CD2 TYR A 51 0.160 10.542 2.328 1.00 0.00 C ATOM 705 CE1 TYR A 51 1.231 11.792 0.070 1.00 0.00 C ATOM 706 CE2 TYR A 51 -0.644 10.796 1.212 1.00 0.00 C ATOM 707 CZ TYR A 51 -0.116 11.419 0.082 1.00 0.00 C ATOM 708 OH TYR A 51 -0.948 11.645 -1.034 1.00 0.00 O ATOM 0 H TYR A 51 1.147 8.327 3.848 1.00 0.00 H new ATOM 0 HA TYR A 51 2.906 8.945 1.835 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.973 10.315 4.358 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.336 11.004 3.498 1.00 0.00 H new ATOM 0 HD1 TYR A 51 3.088 11.805 1.149 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.272 10.087 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 51 1.643 12.293 -0.794 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -1.684 10.507 1.226 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.851 11.318 -0.840 1.00 0.00 H new ATOM 718 N ASP A 52 4.585 7.650 4.142 1.00 0.00 N ATOM 719 CA ASP A 52 5.914 7.143 4.442 1.00 0.00 C ATOM 720 C ASP A 52 6.237 5.885 3.653 1.00 0.00 C ATOM 721 O ASP A 52 5.400 5.027 3.397 1.00 0.00 O ATOM 722 CB ASP A 52 6.101 6.823 5.950 1.00 0.00 C ATOM 723 CG ASP A 52 6.290 8.119 6.711 1.00 0.00 C ATOM 724 OD1 ASP A 52 5.739 9.174 6.468 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.189 7.997 7.729 1.00 0.00 O ATOM 0 H ASP A 52 3.849 7.237 4.715 1.00 0.00 H new ATOM 0 HA ASP A 52 6.594 7.945 4.155 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.232 6.286 6.331 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.965 6.174 6.092 1.00 0.00 H new ATOM 731 N THR A 53 7.514 5.744 3.275 1.00 0.00 N ATOM 732 CA THR A 53 8.048 4.548 2.649 1.00 0.00 C ATOM 733 C THR A 53 8.396 3.510 3.689 1.00 0.00 C ATOM 734 O THR A 53 8.963 3.826 4.730 1.00 0.00 O ATOM 735 CB THR A 53 9.291 4.832 1.824 1.00 0.00 C ATOM 736 OG1 THR A 53 10.187 5.697 2.517 1.00 0.00 O ATOM 737 CG2 THR A 53 8.849 5.573 0.553 1.00 0.00 C ATOM 0 H THR A 53 8.211 6.478 3.402 1.00 0.00 H new ATOM 0 HA THR A 53 7.266 4.177 1.987 1.00 0.00 H new ATOM 0 HB THR A 53 9.791 3.887 1.612 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.978 5.861 1.962 1.00 0.00 H new ATOM 0 HG21 THR A 53 9.722 5.792 -0.063 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.155 4.948 -0.010 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.356 6.505 0.828 1.00 0.00 H new ATOM 745 N HIS A 54 8.045 2.232 3.457 1.00 0.00 N ATOM 746 CA HIS A 54 8.490 1.172 4.346 1.00 0.00 C ATOM 747 C HIS A 54 8.705 -0.092 3.555 1.00 0.00 C ATOM 748 O HIS A 54 9.842 -0.513 3.334 1.00 0.00 O ATOM 749 CB HIS A 54 7.577 0.941 5.580 1.00 0.00 C ATOM 750 CG HIS A 54 8.163 0.056 6.646 1.00 0.00 C ATOM 751 ND1 HIS A 54 7.387 -0.315 7.700 1.00 0.00 N ATOM 752 CD2 HIS A 54 9.416 -0.405 6.890 1.00 0.00 C ATOM 753 CE1 HIS A 54 8.133 -0.976 8.559 1.00 0.00 C ATOM 754 NE2 HIS A 54 9.373 -1.045 8.098 1.00 0.00 N ATOM 0 H HIS A 54 7.466 1.924 2.676 1.00 0.00 H new ATOM 0 HA HIS A 54 9.437 1.498 4.777 1.00 0.00 H new ATOM 0 HB2 HIS A 54 7.338 1.908 6.022 1.00 0.00 H new ATOM 0 HB3 HIS A 54 6.638 0.504 5.242 1.00 0.00 H new ATOM 0 HD1 HIS A 54 6.393 -0.114 7.807 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.280 -0.289 6.253 1.00 0.00 H new ATOM 0 HE1 HIS A 54 7.789 -1.396 9.493 1.00 0.00 H new ATOM 763 N LYS A 55 7.609 -0.730 3.111 1.00 0.00 N ATOM 764 CA LYS A 55 7.622 -1.993 2.435 1.00 0.00 C ATOM 765 C LYS A 55 7.885 -1.923 0.949 1.00 0.00 C ATOM 766 O LYS A 55 7.817 -0.873 0.315 1.00 0.00 O ATOM 767 CB LYS A 55 6.287 -2.740 2.696 1.00 0.00 C ATOM 768 CG LYS A 55 5.004 -2.151 2.072 1.00 0.00 C ATOM 769 CD LYS A 55 4.220 -1.132 2.928 1.00 0.00 C ATOM 770 CE LYS A 55 3.299 -1.738 4.009 1.00 0.00 C ATOM 771 NZ LYS A 55 4.050 -2.364 5.123 1.00 0.00 N ATOM 0 H LYS A 55 6.670 -0.350 3.228 1.00 0.00 H new ATOM 0 HA LYS A 55 8.469 -2.537 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.398 -3.762 2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.140 -2.798 3.774 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.273 -1.670 1.132 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.335 -2.976 1.828 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.934 -0.468 3.415 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.614 -0.516 2.263 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.652 -0.956 4.408 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.651 -2.485 3.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.021 -3.399 5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.039 -2.042 5.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.618 -2.091 6.029 1.00 0.00 H new ATOM 785 N PHE A 56 8.189 -3.092 0.367 1.00 0.00 N ATOM 786 CA PHE A 56 8.361 -3.310 -1.048 1.00 0.00 C ATOM 787 C PHE A 56 7.086 -3.911 -1.629 1.00 0.00 C ATOM 788 O PHE A 56 6.003 -3.800 -1.056 1.00 0.00 O ATOM 789 CB PHE A 56 9.639 -4.160 -1.311 1.00 0.00 C ATOM 790 CG PHE A 56 9.682 -5.427 -0.482 1.00 0.00 C ATOM 791 CD1 PHE A 56 10.103 -5.391 0.860 1.00 0.00 C ATOM 792 CD2 PHE A 56 9.315 -6.668 -1.032 1.00 0.00 C ATOM 793 CE1 PHE A 56 10.106 -6.548 1.643 1.00 0.00 C ATOM 794 CE2 PHE A 56 9.320 -7.828 -0.250 1.00 0.00 C ATOM 795 CZ PHE A 56 9.700 -7.766 1.093 1.00 0.00 C ATOM 0 H PHE A 56 8.325 -3.944 0.911 1.00 0.00 H new ATOM 0 HA PHE A 56 8.523 -2.364 -1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.685 -4.421 -2.368 1.00 0.00 H new ATOM 0 HB3 PHE A 56 10.521 -3.558 -1.093 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.428 -4.456 1.291 1.00 0.00 H new ATOM 0 HD2 PHE A 56 9.026 -6.726 -2.071 1.00 0.00 H new ATOM 0 HE1 PHE A 56 10.423 -6.501 2.674 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.030 -8.773 -0.685 1.00 0.00 H new ATOM 0 HZ PHE A 56 9.680 -8.657 1.704 1.00 0.00 H new ATOM 805 N CYS A 57 7.155 -4.565 -2.801 1.00 0.00 N ATOM 806 CA CYS A 57 6.005 -5.183 -3.411 1.00 0.00 C ATOM 807 C CYS A 57 5.573 -6.427 -2.664 1.00 0.00 C ATOM 808 O CYS A 57 6.376 -7.301 -2.354 1.00 0.00 O ATOM 809 CB CYS A 57 6.322 -5.557 -4.875 1.00 0.00 C ATOM 810 SG CYS A 57 7.079 -4.195 -5.818 1.00 0.00 S ATOM 0 H CYS A 57 8.016 -4.670 -3.337 1.00 0.00 H new ATOM 0 HA CYS A 57 5.189 -4.461 -3.375 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.994 -6.415 -4.886 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.402 -5.866 -5.371 1.00 0.00 H new ATOM 815 N TYR A 58 4.286 -6.507 -2.315 1.00 0.00 N ATOM 816 CA TYR A 58 3.774 -7.553 -1.467 1.00 0.00 C ATOM 817 C TYR A 58 2.633 -8.297 -2.120 1.00 0.00 C ATOM 818 O TYR A 58 2.188 -8.005 -3.228 1.00 0.00 O ATOM 819 CB TYR A 58 3.277 -6.881 -0.160 1.00 0.00 C ATOM 820 CG TYR A 58 3.419 -7.777 1.032 1.00 0.00 C ATOM 821 CD1 TYR A 58 4.686 -8.202 1.464 1.00 0.00 C ATOM 822 CD2 TYR A 58 2.282 -8.246 1.702 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.807 -9.115 2.516 1.00 0.00 C ATOM 824 CE2 TYR A 58 2.400 -9.177 2.735 1.00 0.00 C ATOM 825 CZ TYR A 58 3.660 -9.620 3.142 1.00 0.00 C ATOM 826 OH TYR A 58 3.732 -10.582 4.166 1.00 0.00 O ATOM 0 H TYR A 58 3.578 -5.839 -2.621 1.00 0.00 H new ATOM 0 HA TYR A 58 4.561 -8.281 -1.272 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.839 -5.963 0.010 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.231 -6.597 -0.275 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.573 -7.821 0.980 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.305 -7.884 1.417 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.785 -9.431 2.846 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.513 -9.556 3.221 1.00 0.00 H new ATOM 0 HH TYR A 58 2.827 -10.803 4.472 1.00 0.00 H new ATOM 836 N LYS A 59 2.139 -9.303 -1.389 1.00 0.00 N ATOM 837 CA LYS A 59 0.879 -9.985 -1.587 1.00 0.00 C ATOM 838 C LYS A 59 -0.310 -9.046 -1.733 1.00 0.00 C ATOM 839 O LYS A 59 -0.353 -7.958 -1.160 1.00 0.00 O ATOM 840 CB LYS A 59 0.571 -10.938 -0.409 1.00 0.00 C ATOM 841 CG LYS A 59 1.637 -12.011 -0.132 1.00 0.00 C ATOM 842 CD LYS A 59 1.309 -12.805 1.144 1.00 0.00 C ATOM 843 CE LYS A 59 2.523 -13.533 1.732 1.00 0.00 C ATOM 844 NZ LYS A 59 3.076 -14.493 0.759 1.00 0.00 N ATOM 0 H LYS A 59 2.653 -9.679 -0.592 1.00 0.00 H new ATOM 0 HA LYS A 59 1.006 -10.534 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.438 -10.341 0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.379 -11.436 -0.605 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.701 -12.692 -0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.614 -11.539 -0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.904 -12.125 1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.530 -13.534 0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.288 -12.808 2.011 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.233 -14.057 2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.747 -15.126 1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.303 -15.055 0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.569 -13.976 0.003 1.00 0.00 H new ATOM 858 N ALA A 60 -1.326 -9.481 -2.485 1.00 0.00 N ATOM 859 CA ALA A 60 -2.570 -8.783 -2.621 1.00 0.00 C ATOM 860 C ALA A 60 -3.684 -9.495 -1.889 1.00 0.00 C ATOM 861 O ALA A 60 -3.589 -10.656 -1.495 1.00 0.00 O ATOM 862 CB ALA A 60 -2.895 -8.696 -4.115 1.00 0.00 C ATOM 0 H ALA A 60 -1.287 -10.349 -3.020 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.480 -7.789 -2.184 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.839 -8.169 -4.252 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.100 -8.156 -4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.978 -9.701 -4.528 1.00 0.00 H new ATOM 868 N CYS A 61 -4.807 -8.788 -1.708 1.00 0.00 N ATOM 869 CA CYS A 61 -6.041 -9.389 -1.288 1.00 0.00 C ATOM 870 C CYS A 61 -7.233 -8.733 -1.956 1.00 0.00 C ATOM 871 O CYS A 61 -7.765 -7.712 -1.532 1.00 0.00 O ATOM 872 CB CYS A 61 -6.197 -9.524 0.245 1.00 0.00 C ATOM 873 SG CYS A 61 -6.327 -7.991 1.223 1.00 0.00 S ATOM 0 H CYS A 61 -4.866 -7.780 -1.854 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.004 -10.421 -1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -7.087 -10.122 0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.344 -10.090 0.620 1.00 0.00 H new ATOM 878 N HIS A 62 -7.683 -9.346 -3.061 1.00 0.00 N ATOM 879 CA HIS A 62 -8.926 -9.015 -3.737 1.00 0.00 C ATOM 880 C HIS A 62 -10.108 -9.738 -3.120 1.00 0.00 C ATOM 881 O HIS A 62 -11.264 -9.374 -3.315 1.00 0.00 O ATOM 882 CB HIS A 62 -8.857 -9.437 -5.211 1.00 0.00 C ATOM 883 CG HIS A 62 -7.766 -8.711 -5.921 1.00 0.00 C ATOM 884 ND1 HIS A 62 -6.524 -9.108 -6.278 1.00 0.00 N flip ATOM 885 CD2 HIS A 62 -7.875 -7.389 -6.236 1.00 0.00 C flip ATOM 886 CE1 HIS A 62 -5.896 -8.021 -6.817 1.00 0.00 C flip ATOM 887 NE2 HIS A 62 -6.740 -6.998 -6.786 1.00 0.00 N flip ATOM 0 H HIS A 62 -7.172 -10.104 -3.513 1.00 0.00 H new ATOM 0 HA HIS A 62 -9.059 -7.938 -3.640 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -8.688 -10.512 -5.278 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.811 -9.233 -5.697 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -6.130 -10.042 -6.166 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.742 -6.768 -6.065 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.887 -7.998 -7.202 1.00 0.00 H new ATOM 896 N ASN A 63 -9.814 -10.792 -2.347 1.00 0.00 N ATOM 897 CA ASN A 63 -10.698 -11.722 -1.730 1.00 0.00 C ATOM 898 C ASN A 63 -9.758 -12.614 -0.926 1.00 0.00 C ATOM 899 O ASN A 63 -8.712 -12.148 -0.475 1.00 0.00 O ATOM 900 CB ASN A 63 -11.642 -12.428 -2.739 1.00 0.00 C ATOM 901 CG ASN A 63 -10.884 -12.965 -3.947 1.00 0.00 C ATOM 902 OD1 ASN A 63 -9.881 -13.672 -3.808 1.00 0.00 O ATOM 903 ND2 ASN A 63 -11.330 -12.652 -5.179 1.00 0.00 N ATOM 0 H ASN A 63 -8.842 -11.015 -2.132 1.00 0.00 H new ATOM 0 HA ASN A 63 -11.440 -11.266 -1.074 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -12.158 -13.248 -2.240 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -12.407 -11.726 -3.073 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -10.839 -12.999 -6.003 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -12.159 -12.068 -5.288 1.00 0.00 H new ATOM 910 N SER A 64 -10.087 -13.896 -0.705 1.00 0.00 N ATOM 911 CA SER A 64 -9.420 -14.732 0.286 1.00 0.00 C ATOM 912 C SER A 64 -8.086 -15.342 -0.119 1.00 0.00 C ATOM 913 O SER A 64 -7.876 -16.549 -0.041 1.00 0.00 O ATOM 914 CB SER A 64 -10.367 -15.861 0.773 1.00 0.00 C ATOM 915 OG SER A 64 -10.161 -16.133 2.158 1.00 0.00 O ATOM 0 H SER A 64 -10.828 -14.377 -1.215 1.00 0.00 H new ATOM 0 HA SER A 64 -9.179 -14.031 1.085 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.404 -15.570 0.605 1.00 0.00 H new ATOM 0 HB3 SER A 64 -10.192 -16.765 0.190 1.00 0.00 H new ATOM 0 HG SER A 64 -10.080 -15.289 2.649 1.00 0.00 H new ATOM 921 N GLU A 65 -7.123 -14.510 -0.560 1.00 0.00 N ATOM 922 CA GLU A 65 -5.733 -14.881 -0.776 1.00 0.00 C ATOM 923 C GLU A 65 -5.065 -15.463 0.471 1.00 0.00 C ATOM 924 O GLU A 65 -4.934 -16.676 0.634 1.00 0.00 O ATOM 925 CB GLU A 65 -4.908 -13.732 -1.422 1.00 0.00 C ATOM 926 CG GLU A 65 -5.135 -13.547 -2.950 1.00 0.00 C ATOM 927 CD GLU A 65 -6.559 -13.164 -3.335 1.00 0.00 C ATOM 928 OE1 GLU A 65 -7.066 -12.059 -3.231 1.00 0.00 O ATOM 929 OE2 GLU A 65 -7.289 -14.228 -3.791 1.00 0.00 O ATOM 0 H GLU A 65 -7.309 -13.531 -0.780 1.00 0.00 H new ATOM 0 HA GLU A 65 -5.749 -15.694 -1.502 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.154 -12.798 -0.916 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -3.849 -13.920 -1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -4.454 -12.778 -3.315 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.871 -14.474 -3.459 1.00 0.00 H new ATOM 937 N ILE A 66 -4.633 -14.587 1.393 1.00 0.00 N ATOM 938 CA ILE A 66 -3.954 -14.960 2.615 1.00 0.00 C ATOM 939 C ILE A 66 -4.891 -15.387 3.729 1.00 0.00 C ATOM 940 O ILE A 66 -4.681 -16.404 4.383 1.00 0.00 O ATOM 941 CB ILE A 66 -2.961 -13.882 3.046 1.00 0.00 C ATOM 942 CG1 ILE A 66 -2.121 -14.365 4.246 1.00 0.00 C ATOM 943 CG2 ILE A 66 -3.611 -12.510 3.327 1.00 0.00 C ATOM 944 CD1 ILE A 66 -0.786 -13.629 4.394 1.00 0.00 C ATOM 0 H ILE A 66 -4.756 -13.579 1.294 1.00 0.00 H new ATOM 0 HA ILE A 66 -3.379 -15.858 2.389 1.00 0.00 H new ATOM 0 HB ILE A 66 -2.300 -13.719 2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -2.701 -14.237 5.160 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.928 -15.432 4.138 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.842 -11.798 3.627 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -4.106 -12.150 2.425 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -4.344 -12.612 4.127 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.249 -14.020 5.258 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -0.187 -13.778 3.496 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.971 -12.564 4.534 1.00 0.00 H new ATOM 956 N GLU A 67 -5.977 -14.605 3.858 1.00 0.00 N ATOM 957 CA GLU A 67 -7.082 -14.697 4.756 1.00 0.00 C ATOM 958 C GLU A 67 -8.209 -14.005 3.945 1.00 0.00 C ATOM 959 O GLU A 67 -7.857 -13.302 2.948 1.00 0.00 O ATOM 960 CB GLU A 67 -6.794 -13.937 6.081 1.00 0.00 C ATOM 961 CG GLU A 67 -6.654 -12.401 5.905 1.00 0.00 C ATOM 962 CD GLU A 67 -5.744 -11.757 6.946 1.00 0.00 C ATOM 963 OE1 GLU A 67 -4.527 -11.849 7.009 1.00 0.00 O ATOM 964 OE2 GLU A 67 -6.418 -10.963 7.849 1.00 0.00 O ATOM 965 OXT GLU A 67 -9.409 -14.177 4.286 1.00 0.00 O ATOM 0 H GLU A 67 -6.089 -13.798 3.244 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.320 -15.716 5.062 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -7.598 -14.140 6.788 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.877 -14.328 6.521 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -6.263 -12.190 4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -7.642 -11.944 5.963 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 1.251 -16.791 -1.117 1.00 0.00 CL HETATM 975 CL CL A 69 6.909 -0.167 11.747 1.00 0.00 CL HETATM 976 CL CL A 70 -3.372 -3.876 4.852 1.00 0.00 CL HETATM 977 CL CL A 71 -2.247 -3.837 12.558 1.00 0.00 CL HETATM 978 CL CL A 72 5.939 11.680 9.667 1.00 0.00 CL HETATM 979 CL CL A 73 10.877 -6.210 -4.745 1.00 0.00 CL HETATM 980 CL CL A 74 -4.209 -11.755 -6.461 1.00 0.00 CL HETATM 981 CL CL A 75 10.397 7.951 -2.438 1.00 0.00 CL HETATM 982 CL CL A 76 8.228 -3.479 5.795 1.00 0.00 CL HETATM 983 CL CL A 77 -0.467 9.237 11.523 1.00 0.00 CL HETATM 984 CL CL A 78 2.988 -11.875 12.658 1.00 0.00 CL