USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 36 THR OG1 : rot 110:sc= 0.903 USER MOD Set 1.2: A 41 TYR OH : rot 100:sc= 1.06 USER MOD Set 2.1: A 14 TYR OH : rot 165:sc= 0.00409 USER MOD Set 2.2: A 24 LYS NZ :NH3+ 147:sc= -0.136 (180deg=-0.716) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN :FLIP amide:sc= -0.0222 F(o=-0.74,f=-0.022) USER MOD Single : A 20 SER OG : rot 108:sc= 0.124 USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= -3.1 (180deg=-3.66!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 170:sc= -0.172 USER MOD Single : A 31 ASN : amide:sc= -3.35 K(o=-3.3,f=-8.5!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 170:sc= -0.0157 (180deg=-0.168) USER MOD Single : A 43 SER OG : rot 180:sc= -1.72 USER MOD Single : A 47 THR OG1 : rot 122:sc= 0.0729 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -2.602 13.014 -1.017 1.00 0.00 N ATOM 53 CA CYS A 4 -1.474 12.159 -0.555 1.00 0.00 C ATOM 54 C CYS A 4 -0.269 12.254 -1.506 1.00 0.00 C ATOM 55 O CYS A 4 -0.248 13.081 -2.397 1.00 0.00 O ATOM 56 CB CYS A 4 -1.995 10.740 -0.482 1.00 0.00 C ATOM 57 SG CYS A 4 -3.285 10.385 0.732 1.00 0.00 S ATOM 0 HA CYS A 4 -1.121 12.493 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.377 10.471 -1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.150 10.082 -0.277 1.00 0.00 H new ATOM 62 N THR A 5 0.699 11.397 -1.282 1.00 0.00 N ATOM 63 CA THR A 5 1.927 11.362 -2.116 1.00 0.00 C ATOM 64 C THR A 5 1.605 10.802 -3.501 1.00 0.00 C ATOM 65 O THR A 5 2.139 11.275 -4.485 1.00 0.00 O ATOM 66 CB THR A 5 2.947 10.483 -1.389 1.00 0.00 C ATOM 67 OG1 THR A 5 3.100 11.083 -0.109 1.00 0.00 O ATOM 68 CG2 THR A 5 4.317 10.603 -2.019 1.00 0.00 C ATOM 0 H THR A 5 0.681 10.704 -0.533 1.00 0.00 H new ATOM 0 HA THR A 5 2.332 12.364 -2.259 1.00 0.00 H new ATOM 0 HB THR A 5 2.613 9.446 -1.397 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.745 10.567 0.419 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.021 9.968 -1.482 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.267 10.289 -3.062 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.651 11.639 -1.968 1.00 0.00 H new ATOM 76 N LEU A 6 0.739 9.816 -3.509 1.00 0.00 N ATOM 77 CA LEU A 6 0.276 9.118 -4.753 1.00 0.00 C ATOM 78 C LEU A 6 1.336 8.166 -5.330 1.00 0.00 C ATOM 79 O LEU A 6 0.996 7.107 -5.822 1.00 0.00 O ATOM 80 CB LEU A 6 -0.109 10.169 -5.834 1.00 0.00 C ATOM 81 CG LEU A 6 -0.989 11.317 -5.240 1.00 0.00 C ATOM 82 CD1 LEU A 6 -1.347 12.309 -6.364 1.00 0.00 C ATOM 83 CD2 LEU A 6 -2.293 10.760 -4.620 1.00 0.00 C ATOM 0 H LEU A 6 0.313 9.449 -2.658 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.590 8.517 -4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.797 10.593 -6.268 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.650 9.677 -6.643 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.421 11.816 -4.455 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.961 13.113 -5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.433 12.728 -6.785 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.901 11.789 -7.145 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.884 11.582 -4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.869 10.243 -5.388 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.046 10.062 -3.820 1.00 0.00 H new ATOM 95 N ASN A 7 2.584 8.562 -5.258 1.00 0.00 N ATOM 96 CA ASN A 7 3.712 7.750 -5.775 1.00 0.00 C ATOM 97 C ASN A 7 3.879 6.414 -5.035 1.00 0.00 C ATOM 98 O ASN A 7 3.139 6.103 -4.121 1.00 0.00 O ATOM 99 CB ASN A 7 5.004 8.580 -5.652 1.00 0.00 C ATOM 100 CG ASN A 7 4.865 9.867 -6.474 1.00 0.00 C ATOM 101 OD1 ASN A 7 4.531 10.972 -5.868 1.00 0.00 O flip ATOM 102 ND2 ASN A 7 5.058 9.877 -7.674 1.00 0.00 N flip ATOM 0 H ASN A 7 2.869 9.450 -4.845 1.00 0.00 H new ATOM 0 HA ASN A 7 3.499 7.502 -6.815 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.195 8.822 -4.607 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.856 8.000 -6.006 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.320 9.017 -8.156 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.958 10.746 -8.199 1.00 0.00 H new ATOM 109 N CYS A 8 4.864 5.670 -5.469 1.00 0.00 N ATOM 110 CA CYS A 8 5.152 4.343 -4.850 1.00 0.00 C ATOM 111 C CYS A 8 5.821 4.581 -3.492 1.00 0.00 C ATOM 112 O CYS A 8 6.781 5.325 -3.403 1.00 0.00 O ATOM 113 CB CYS A 8 6.104 3.515 -5.758 1.00 0.00 C ATOM 114 SG CYS A 8 6.393 3.961 -7.493 1.00 0.00 S ATOM 0 H CYS A 8 5.487 5.929 -6.234 1.00 0.00 H new ATOM 0 HA CYS A 8 4.222 3.787 -4.728 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.078 3.504 -5.268 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.733 2.490 -5.753 1.00 0.00 H new ATOM 119 N ASP A 9 5.295 3.946 -2.477 1.00 0.00 N ATOM 120 CA ASP A 9 5.869 4.107 -1.105 1.00 0.00 C ATOM 121 C ASP A 9 6.927 3.004 -0.898 1.00 0.00 C ATOM 122 O ASP A 9 6.649 1.868 -1.225 1.00 0.00 O ATOM 123 CB ASP A 9 4.747 3.954 -0.073 1.00 0.00 C ATOM 124 CG ASP A 9 5.149 4.598 1.269 1.00 0.00 C ATOM 125 OD1 ASP A 9 6.091 4.111 1.872 1.00 0.00 O ATOM 126 OD2 ASP A 9 4.479 5.556 1.619 1.00 0.00 O ATOM 0 H ASP A 9 4.491 3.321 -2.538 1.00 0.00 H new ATOM 0 HA ASP A 9 6.327 5.089 -0.989 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.836 4.421 -0.447 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.526 2.897 0.077 1.00 0.00 H new ATOM 131 N PRO A 10 8.092 3.335 -0.377 1.00 0.00 N ATOM 132 CA PRO A 10 9.148 2.327 -0.041 1.00 0.00 C ATOM 133 C PRO A 10 8.625 1.055 0.648 1.00 0.00 C ATOM 134 O PRO A 10 9.191 -0.009 0.487 1.00 0.00 O ATOM 135 CB PRO A 10 10.160 3.071 0.836 1.00 0.00 C ATOM 136 CG PRO A 10 9.814 4.569 0.769 1.00 0.00 C ATOM 137 CD PRO A 10 8.532 4.730 -0.060 1.00 0.00 C ATOM 0 HA PRO A 10 9.592 1.944 -0.960 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.114 2.712 1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 10 11.176 2.896 0.483 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.671 4.971 1.772 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.632 5.128 0.315 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.766 5.267 0.500 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.720 5.300 -0.970 1.00 0.00 H new ATOM 145 N ARG A 11 7.560 1.209 1.389 1.00 0.00 N ATOM 146 CA ARG A 11 6.951 0.046 2.114 1.00 0.00 C ATOM 147 C ARG A 11 6.020 -0.756 1.186 1.00 0.00 C ATOM 148 O ARG A 11 5.893 -1.956 1.323 1.00 0.00 O ATOM 149 CB ARG A 11 6.165 0.579 3.334 1.00 0.00 C ATOM 150 CG ARG A 11 4.950 1.343 2.830 1.00 0.00 C ATOM 151 CD ARG A 11 4.339 2.227 3.903 1.00 0.00 C ATOM 152 NE ARG A 11 3.449 3.140 3.140 1.00 0.00 N ATOM 153 CZ ARG A 11 2.643 3.992 3.722 1.00 0.00 C ATOM 154 NH1 ARG A 11 2.584 4.066 5.025 1.00 0.00 N ATOM 155 NH2 ARG A 11 1.913 4.759 2.962 1.00 0.00 N ATOM 0 H ARG A 11 7.079 2.098 1.527 1.00 0.00 H new ATOM 0 HA ARG A 11 7.743 -0.625 2.447 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.854 -0.247 3.974 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.798 1.230 3.937 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.238 1.957 1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.201 0.636 2.475 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.781 1.642 4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.103 2.778 4.451 1.00 0.00 H new ATOM 0 HE ARG A 11 3.467 3.101 2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.169 3.457 5.597 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.953 4.733 5.470 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.980 4.684 1.947 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.274 5.434 3.382 1.00 0.00 H new ATOM 169 N ILE A 12 5.403 -0.050 0.268 1.00 0.00 N ATOM 170 CA ILE A 12 4.463 -0.689 -0.704 1.00 0.00 C ATOM 171 C ILE A 12 5.182 -1.140 -1.977 1.00 0.00 C ATOM 172 O ILE A 12 6.097 -0.498 -2.455 1.00 0.00 O ATOM 173 CB ILE A 12 3.338 0.323 -1.097 1.00 0.00 C ATOM 174 CG1 ILE A 12 2.555 0.857 0.136 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.345 -0.310 -2.114 1.00 0.00 C ATOM 176 CD1 ILE A 12 1.907 -0.271 0.954 1.00 0.00 C ATOM 0 H ILE A 12 5.514 0.957 0.151 1.00 0.00 H new ATOM 0 HA ILE A 12 4.037 -1.566 -0.217 1.00 0.00 H new ATOM 0 HB ILE A 12 3.841 1.170 -1.563 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.232 1.423 0.776 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.782 1.548 -0.200 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.573 0.416 -2.369 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.884 -0.600 -3.016 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.881 -1.191 -1.670 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.373 0.156 1.803 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.207 -0.821 0.325 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.680 -0.949 1.315 1.00 0.00 H new ATOM 188 N ALA A 13 4.711 -2.253 -2.471 1.00 0.00 N ATOM 189 CA ALA A 13 5.258 -2.866 -3.717 1.00 0.00 C ATOM 190 C ALA A 13 4.121 -2.675 -4.702 1.00 0.00 C ATOM 191 O ALA A 13 4.267 -2.008 -5.708 1.00 0.00 O ATOM 192 CB ALA A 13 5.527 -4.344 -3.501 1.00 0.00 C ATOM 0 H ALA A 13 3.946 -2.779 -2.049 1.00 0.00 H new ATOM 0 HA ALA A 13 6.200 -2.427 -4.046 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.926 -4.779 -4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.251 -4.468 -2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.598 -4.848 -3.235 1.00 0.00 H new ATOM 198 N TYR A 14 3.015 -3.286 -4.356 1.00 0.00 N ATOM 199 CA TYR A 14 1.803 -3.187 -5.219 1.00 0.00 C ATOM 200 C TYR A 14 0.592 -3.687 -4.435 1.00 0.00 C ATOM 201 O TYR A 14 0.660 -3.800 -3.229 1.00 0.00 O ATOM 202 CB TYR A 14 2.035 -4.024 -6.514 1.00 0.00 C ATOM 203 CG TYR A 14 2.091 -5.526 -6.259 1.00 0.00 C ATOM 204 CD1 TYR A 14 3.267 -6.156 -5.930 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.940 -6.268 -6.377 1.00 0.00 C ATOM 206 CE1 TYR A 14 3.279 -7.516 -5.724 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.948 -7.622 -6.174 1.00 0.00 C ATOM 208 CZ TYR A 14 2.122 -8.264 -5.844 1.00 0.00 C ATOM 209 OH TYR A 14 2.140 -9.627 -5.637 1.00 0.00 O ATOM 0 H TYR A 14 2.901 -3.849 -3.513 1.00 0.00 H new ATOM 0 HA TYR A 14 1.616 -2.153 -5.510 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.235 -3.812 -7.223 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.967 -3.707 -6.981 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.179 -5.585 -5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.014 -5.775 -6.634 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.205 -8.007 -5.465 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.033 -8.188 -6.273 1.00 0.00 H new ATOM 0 HH TYR A 14 1.223 -9.953 -5.524 1.00 0.00 H new ATOM 219 N GLY A 15 -0.472 -3.968 -5.140 1.00 0.00 N ATOM 220 CA GLY A 15 -1.719 -4.464 -4.492 1.00 0.00 C ATOM 221 C GLY A 15 -2.663 -5.146 -5.484 1.00 0.00 C ATOM 222 O GLY A 15 -2.456 -5.103 -6.682 1.00 0.00 O ATOM 0 H GLY A 15 -0.529 -3.873 -6.154 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.459 -5.167 -3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.236 -3.629 -4.019 1.00 0.00 H new ATOM 226 N VAL A 16 -3.678 -5.760 -4.932 1.00 0.00 N ATOM 227 CA VAL A 16 -4.705 -6.480 -5.755 1.00 0.00 C ATOM 228 C VAL A 16 -6.077 -6.007 -5.253 1.00 0.00 C ATOM 229 O VAL A 16 -6.286 -5.897 -4.061 1.00 0.00 O ATOM 230 CB VAL A 16 -4.547 -8.016 -5.554 1.00 0.00 C ATOM 231 CG1 VAL A 16 -5.768 -8.786 -6.118 1.00 0.00 C ATOM 232 CG2 VAL A 16 -3.263 -8.507 -6.252 1.00 0.00 C ATOM 0 H VAL A 16 -3.844 -5.795 -3.926 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.591 -6.270 -6.819 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.483 -8.210 -4.483 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.627 -9.856 -5.962 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.672 -8.460 -5.604 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.864 -8.584 -7.185 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.159 -9.582 -6.107 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.322 -8.288 -7.318 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.399 -7.998 -5.825 1.00 0.00 H new ATOM 242 N CYS A 17 -6.966 -5.748 -6.178 1.00 0.00 N ATOM 243 CA CYS A 17 -8.342 -5.277 -5.821 1.00 0.00 C ATOM 244 C CYS A 17 -9.386 -6.384 -6.046 1.00 0.00 C ATOM 245 O CYS A 17 -9.082 -7.386 -6.664 1.00 0.00 O ATOM 246 CB CYS A 17 -8.664 -4.057 -6.689 1.00 0.00 C ATOM 247 SG CYS A 17 -7.647 -2.580 -6.454 1.00 0.00 S ATOM 0 H CYS A 17 -6.796 -5.844 -7.179 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.375 -5.013 -4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.587 -4.357 -7.734 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.704 -3.782 -6.512 1.00 0.00 H new ATOM 252 N PRO A 18 -10.587 -6.189 -5.542 1.00 0.00 N ATOM 253 CA PRO A 18 -11.784 -6.952 -6.007 1.00 0.00 C ATOM 254 C PRO A 18 -11.838 -6.993 -7.545 1.00 0.00 C ATOM 255 O PRO A 18 -11.452 -6.046 -8.205 1.00 0.00 O ATOM 256 CB PRO A 18 -12.989 -6.236 -5.394 1.00 0.00 C ATOM 257 CG PRO A 18 -12.448 -5.270 -4.321 1.00 0.00 C ATOM 258 CD PRO A 18 -10.917 -5.215 -4.455 1.00 0.00 C ATOM 0 HA PRO A 18 -11.761 -7.995 -5.692 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.542 -5.691 -6.159 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.679 -6.954 -4.952 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.877 -4.277 -4.452 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.731 -5.611 -3.325 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.579 -4.210 -4.710 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.429 -5.488 -3.519 1.00 0.00 H new ATOM 266 N ARG A 19 -12.319 -8.098 -8.056 1.00 0.00 N ATOM 267 CA ARG A 19 -12.437 -8.301 -9.536 1.00 0.00 C ATOM 268 C ARG A 19 -11.060 -8.192 -10.220 1.00 0.00 C ATOM 269 O ARG A 19 -10.855 -7.433 -11.149 1.00 0.00 O ATOM 270 CB ARG A 19 -13.437 -7.240 -10.114 1.00 0.00 C ATOM 271 CG ARG A 19 -14.406 -7.878 -11.152 1.00 0.00 C ATOM 272 CD ARG A 19 -13.661 -8.332 -12.440 1.00 0.00 C ATOM 273 NE ARG A 19 -12.812 -9.531 -12.136 1.00 0.00 N ATOM 274 CZ ARG A 19 -11.710 -9.799 -12.796 1.00 0.00 C ATOM 275 NH1 ARG A 19 -11.299 -9.024 -13.764 1.00 0.00 N ATOM 276 NH2 ARG A 19 -11.038 -10.862 -12.453 1.00 0.00 N ATOM 0 H ARG A 19 -12.643 -8.888 -7.497 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.817 -9.303 -9.735 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -14.012 -6.799 -9.300 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.879 -6.431 -10.585 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.907 -8.735 -10.702 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -15.181 -7.158 -11.416 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -14.381 -8.573 -13.222 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.039 -7.520 -12.818 1.00 0.00 H new ATOM 0 HE ARG A 19 -13.102 -10.161 -11.388 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.837 -8.195 -14.017 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.440 -9.247 -14.266 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.374 -11.454 -11.694 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.177 -11.101 -12.944 1.00 0.00 H new ATOM 290 N SER A 20 -10.150 -8.981 -9.709 1.00 0.00 N ATOM 291 CA SER A 20 -8.756 -9.018 -10.242 1.00 0.00 C ATOM 292 C SER A 20 -8.287 -10.468 -10.065 1.00 0.00 C ATOM 293 O SER A 20 -7.743 -10.829 -9.039 1.00 0.00 O ATOM 294 CB SER A 20 -7.860 -8.055 -9.432 1.00 0.00 C ATOM 295 OG SER A 20 -8.510 -6.795 -9.514 1.00 0.00 O ATOM 0 H SER A 20 -10.319 -9.615 -8.928 1.00 0.00 H new ATOM 0 HA SER A 20 -8.706 -8.707 -11.286 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.762 -8.383 -8.397 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.853 -8.008 -9.848 1.00 0.00 H new ATOM 0 HG SER A 20 -8.916 -6.580 -8.649 1.00 0.00 H new ATOM 301 N GLU A 21 -8.516 -11.258 -11.085 1.00 0.00 N ATOM 302 CA GLU A 21 -8.120 -12.688 -11.054 1.00 0.00 C ATOM 303 C GLU A 21 -6.598 -12.793 -11.210 1.00 0.00 C ATOM 304 O GLU A 21 -6.072 -12.863 -12.305 1.00 0.00 O ATOM 305 CB GLU A 21 -8.857 -13.421 -12.203 1.00 0.00 C ATOM 306 CG GLU A 21 -8.548 -14.933 -12.149 1.00 0.00 C ATOM 307 CD GLU A 21 -9.272 -15.632 -13.314 1.00 0.00 C ATOM 308 OE1 GLU A 21 -8.658 -15.706 -14.367 1.00 0.00 O ATOM 309 OE2 GLU A 21 -10.395 -16.050 -13.087 1.00 0.00 O ATOM 0 H GLU A 21 -8.969 -10.961 -11.949 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.394 -13.151 -10.106 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.931 -13.258 -12.119 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.546 -13.012 -13.164 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.473 -15.101 -12.218 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.875 -15.351 -11.197 1.00 0.00 H new ATOM 316 N GLU A 22 -5.952 -12.796 -10.069 1.00 0.00 N ATOM 317 CA GLU A 22 -4.459 -12.889 -9.991 1.00 0.00 C ATOM 318 C GLU A 22 -3.844 -11.779 -10.866 1.00 0.00 C ATOM 319 O GLU A 22 -2.913 -11.987 -11.619 1.00 0.00 O ATOM 320 CB GLU A 22 -4.039 -14.317 -10.476 1.00 0.00 C ATOM 321 CG GLU A 22 -2.976 -14.929 -9.535 1.00 0.00 C ATOM 322 CD GLU A 22 -1.749 -14.007 -9.416 1.00 0.00 C ATOM 323 OE1 GLU A 22 -1.040 -13.903 -10.404 1.00 0.00 O ATOM 324 OE2 GLU A 22 -1.595 -13.458 -8.336 1.00 0.00 O ATOM 0 H GLU A 22 -6.412 -12.736 -9.161 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.098 -12.747 -8.972 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.915 -14.965 -10.512 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.643 -14.259 -11.490 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.409 -15.093 -8.548 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.668 -15.904 -9.914 1.00 0.00 H new ATOM 331 N LYS A 23 -4.426 -10.617 -10.707 1.00 0.00 N ATOM 332 CA LYS A 23 -4.011 -9.397 -11.449 1.00 0.00 C ATOM 333 C LYS A 23 -3.684 -8.287 -10.444 1.00 0.00 C ATOM 334 O LYS A 23 -4.440 -8.079 -9.513 1.00 0.00 O ATOM 335 CB LYS A 23 -5.172 -8.959 -12.359 1.00 0.00 C ATOM 336 CG LYS A 23 -5.020 -9.587 -13.760 1.00 0.00 C ATOM 337 CD LYS A 23 -6.138 -9.086 -14.717 1.00 0.00 C ATOM 338 CE LYS A 23 -7.554 -9.364 -14.156 1.00 0.00 C ATOM 339 NZ LYS A 23 -7.717 -10.809 -13.832 1.00 0.00 N ATOM 0 H LYS A 23 -5.204 -10.464 -10.065 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.128 -9.600 -12.055 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.122 -9.261 -11.919 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.190 -7.872 -12.440 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.043 -9.334 -14.172 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.062 -10.673 -13.682 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.019 -8.015 -14.884 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.030 -9.574 -15.686 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.720 -8.764 -13.261 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.305 -9.063 -14.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.726 -11.024 -13.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.337 -11.384 -14.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.201 -11.029 -12.956 1.00 0.00 H new ATOM 353 N LYS A 24 -2.578 -7.608 -10.652 1.00 0.00 N ATOM 354 CA LYS A 24 -2.197 -6.506 -9.712 1.00 0.00 C ATOM 355 C LYS A 24 -1.795 -5.271 -10.535 1.00 0.00 C ATOM 356 O LYS A 24 -0.731 -4.707 -10.363 1.00 0.00 O ATOM 357 CB LYS A 24 -0.987 -6.940 -8.809 1.00 0.00 C ATOM 358 CG LYS A 24 -0.177 -8.157 -9.331 1.00 0.00 C ATOM 359 CD LYS A 24 -0.859 -9.510 -9.024 1.00 0.00 C ATOM 360 CE LYS A 24 0.093 -10.637 -9.456 1.00 0.00 C ATOM 361 NZ LYS A 24 1.334 -10.610 -8.629 1.00 0.00 N ATOM 0 H LYS A 24 -1.930 -7.768 -11.423 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.047 -6.278 -9.069 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.311 -6.092 -8.703 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.363 -7.174 -7.813 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.040 -8.061 -10.408 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.816 -8.146 -8.881 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.084 -9.589 -7.960 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.807 -9.588 -9.557 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.403 -11.602 -9.349 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.347 -10.524 -10.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.685 -11.580 -8.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.060 -10.042 -9.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.124 -10.189 -7.701 1.00 0.00 H new ATOM 375 N ASN A 25 -2.694 -4.899 -11.412 1.00 0.00 N ATOM 376 CA ASN A 25 -2.524 -3.725 -12.321 1.00 0.00 C ATOM 377 C ASN A 25 -1.062 -3.466 -12.771 1.00 0.00 C ATOM 378 O ASN A 25 -0.649 -2.332 -12.927 1.00 0.00 O ATOM 379 CB ASN A 25 -3.130 -2.529 -11.556 1.00 0.00 C ATOM 380 CG ASN A 25 -4.503 -2.182 -12.142 1.00 0.00 C ATOM 381 OD1 ASN A 25 -4.668 -1.200 -12.838 1.00 0.00 O ATOM 382 ND2 ASN A 25 -5.514 -2.966 -11.882 1.00 0.00 N ATOM 0 H ASN A 25 -3.581 -5.387 -11.539 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.032 -3.907 -13.268 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.227 -2.773 -10.498 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.466 -1.667 -11.625 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.436 -2.753 -12.263 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.382 -3.792 -11.298 1.00 0.00 H new ATOM 389 N ASP A 26 -0.327 -4.536 -12.970 1.00 0.00 N ATOM 390 CA ASP A 26 1.106 -4.443 -13.403 1.00 0.00 C ATOM 391 C ASP A 26 1.902 -3.594 -12.383 1.00 0.00 C ATOM 392 O ASP A 26 2.385 -2.522 -12.688 1.00 0.00 O ATOM 393 CB ASP A 26 1.146 -3.817 -14.841 1.00 0.00 C ATOM 394 CG ASP A 26 1.934 -4.753 -15.771 1.00 0.00 C ATOM 395 OD1 ASP A 26 3.145 -4.596 -15.796 1.00 0.00 O ATOM 396 OD2 ASP A 26 1.285 -5.573 -16.401 1.00 0.00 O ATOM 0 H ASP A 26 -0.668 -5.490 -12.848 1.00 0.00 H new ATOM 0 HA ASP A 26 1.569 -5.429 -13.438 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.133 -3.676 -15.219 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.615 -2.834 -14.811 1.00 0.00 H new ATOM 401 N ARG A 27 1.997 -4.147 -11.194 1.00 0.00 N ATOM 402 CA ARG A 27 2.706 -3.542 -10.019 1.00 0.00 C ATOM 403 C ARG A 27 2.386 -2.040 -9.840 1.00 0.00 C ATOM 404 O ARG A 27 2.883 -1.189 -10.552 1.00 0.00 O ATOM 405 CB ARG A 27 4.207 -3.807 -10.240 1.00 0.00 C ATOM 406 CG ARG A 27 5.084 -2.957 -9.285 1.00 0.00 C ATOM 407 CD ARG A 27 6.561 -3.344 -9.456 1.00 0.00 C ATOM 408 NE ARG A 27 7.357 -2.627 -8.410 1.00 0.00 N ATOM 409 CZ ARG A 27 7.410 -3.058 -7.173 1.00 0.00 C ATOM 410 NH1 ARG A 27 6.764 -4.136 -6.816 1.00 0.00 N ATOM 411 NH2 ARG A 27 8.123 -2.386 -6.313 1.00 0.00 N ATOM 0 H ARG A 27 1.582 -5.054 -10.981 1.00 0.00 H new ATOM 0 HA ARG A 27 2.368 -3.997 -9.088 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.417 -4.865 -10.083 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.469 -3.580 -11.274 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.949 -1.897 -9.499 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.774 -3.116 -8.252 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.685 -4.422 -9.356 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.912 -3.074 -10.452 1.00 0.00 H new ATOM 0 HE ARG A 27 7.870 -1.783 -8.666 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.212 -4.651 -7.502 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.812 -4.463 -5.851 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.622 -1.547 -6.609 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.182 -2.699 -5.344 1.00 0.00 H new ATOM 425 N ILE A 28 1.554 -1.768 -8.868 1.00 0.00 N ATOM 426 CA ILE A 28 1.133 -0.374 -8.564 1.00 0.00 C ATOM 427 C ILE A 28 2.293 0.432 -7.963 1.00 0.00 C ATOM 428 O ILE A 28 3.306 -0.100 -7.550 1.00 0.00 O ATOM 429 CB ILE A 28 -0.035 -0.321 -7.514 1.00 0.00 C ATOM 430 CG1 ILE A 28 -0.728 -1.683 -7.236 1.00 0.00 C ATOM 431 CG2 ILE A 28 -1.098 0.687 -7.994 1.00 0.00 C ATOM 432 CD1 ILE A 28 -1.294 -2.404 -8.457 1.00 0.00 C ATOM 0 H ILE A 28 1.141 -2.474 -8.259 1.00 0.00 H new ATOM 0 HA ILE A 28 0.805 0.046 -9.515 1.00 0.00 H new ATOM 0 HB ILE A 28 0.426 -0.019 -6.573 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.009 -2.342 -6.750 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.539 -1.518 -6.527 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.912 0.729 -7.270 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.646 1.674 -8.090 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.488 0.371 -8.961 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.754 -3.342 -8.145 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.044 -1.774 -8.936 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -0.489 -2.611 -9.163 1.00 0.00 H new ATOM 444 N CYS A 29 2.061 1.716 -7.952 1.00 0.00 N ATOM 445 CA CYS A 29 3.013 2.719 -7.414 1.00 0.00 C ATOM 446 C CYS A 29 2.132 3.601 -6.525 1.00 0.00 C ATOM 447 O CYS A 29 1.759 4.698 -6.896 1.00 0.00 O ATOM 448 CB CYS A 29 3.600 3.498 -8.578 1.00 0.00 C ATOM 449 SG CYS A 29 4.697 4.861 -8.121 1.00 0.00 S ATOM 0 H CYS A 29 1.201 2.127 -8.316 1.00 0.00 H new ATOM 0 HA CYS A 29 3.853 2.301 -6.859 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.152 2.807 -9.215 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.781 3.897 -9.176 1.00 0.00 H new ATOM 454 N THR A 30 1.827 3.075 -5.364 1.00 0.00 N ATOM 455 CA THR A 30 0.965 3.819 -4.398 1.00 0.00 C ATOM 456 C THR A 30 1.518 3.780 -2.959 1.00 0.00 C ATOM 457 O THR A 30 2.503 3.130 -2.663 1.00 0.00 O ATOM 458 CB THR A 30 -0.458 3.179 -4.495 1.00 0.00 C ATOM 459 OG1 THR A 30 -1.318 3.964 -3.678 1.00 0.00 O ATOM 460 CG2 THR A 30 -0.503 1.792 -3.833 1.00 0.00 C ATOM 0 H THR A 30 2.140 2.158 -5.044 1.00 0.00 H new ATOM 0 HA THR A 30 0.936 4.878 -4.653 1.00 0.00 H new ATOM 0 HB THR A 30 -0.731 3.121 -5.549 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.249 3.699 -3.833 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.508 1.379 -3.921 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.206 1.129 -4.329 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.239 1.883 -2.779 1.00 0.00 H new ATOM 468 N ASN A 31 0.821 4.510 -2.131 1.00 0.00 N ATOM 469 CA ASN A 31 1.125 4.653 -0.676 1.00 0.00 C ATOM 470 C ASN A 31 -0.202 4.473 0.077 1.00 0.00 C ATOM 471 O ASN A 31 -1.237 4.843 -0.440 1.00 0.00 O ATOM 472 CB ASN A 31 1.736 6.066 -0.424 1.00 0.00 C ATOM 473 CG ASN A 31 0.984 7.169 -1.157 1.00 0.00 C ATOM 474 OD1 ASN A 31 0.800 7.136 -2.358 1.00 0.00 O ATOM 475 ND2 ASN A 31 0.540 8.177 -0.473 1.00 0.00 N ATOM 0 H ASN A 31 0.004 5.045 -2.424 1.00 0.00 H new ATOM 0 HA ASN A 31 1.847 3.913 -0.331 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.729 6.275 0.646 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.779 6.069 -0.742 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.042 8.933 -0.943 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.689 8.214 0.535 1.00 0.00 H new ATOM 482 N CYS A 32 -0.137 3.916 1.265 1.00 0.00 N ATOM 483 CA CYS A 32 -1.368 3.682 2.098 1.00 0.00 C ATOM 484 C CYS A 32 -2.325 4.885 2.090 1.00 0.00 C ATOM 485 O CYS A 32 -3.527 4.722 1.986 1.00 0.00 O ATOM 486 CB CYS A 32 -0.964 3.395 3.556 1.00 0.00 C ATOM 487 SG CYS A 32 -2.288 2.785 4.633 1.00 0.00 S ATOM 0 H CYS A 32 0.732 3.608 1.702 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.887 2.830 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.157 2.662 3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.561 4.311 3.989 1.00 0.00 H new ATOM 492 N CYS A 33 -1.744 6.054 2.197 1.00 0.00 N ATOM 493 CA CYS A 33 -2.540 7.320 2.204 1.00 0.00 C ATOM 494 C CYS A 33 -3.309 7.461 0.882 1.00 0.00 C ATOM 495 O CYS A 33 -4.502 7.685 0.897 1.00 0.00 O ATOM 496 CB CYS A 33 -1.584 8.502 2.384 1.00 0.00 C ATOM 497 SG CYS A 33 -2.270 10.176 2.464 1.00 0.00 S ATOM 0 H CYS A 33 -0.736 6.186 2.281 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.259 7.301 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.019 8.333 3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.870 8.477 1.561 1.00 0.00 H new ATOM 502 N ALA A 34 -2.609 7.325 -0.220 1.00 0.00 N ATOM 503 CA ALA A 34 -3.272 7.445 -1.557 1.00 0.00 C ATOM 504 C ALA A 34 -4.281 6.297 -1.689 1.00 0.00 C ATOM 505 O ALA A 34 -5.468 6.543 -1.723 1.00 0.00 O ATOM 506 CB ALA A 34 -2.197 7.362 -2.647 1.00 0.00 C ATOM 0 H ALA A 34 -1.607 7.136 -0.251 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.796 8.395 -1.660 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.666 7.448 -3.627 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.481 8.173 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.679 6.406 -2.575 1.00 0.00 H new ATOM 512 N GLY A 35 -3.750 5.100 -1.758 1.00 0.00 N ATOM 513 CA GLY A 35 -4.523 3.819 -1.881 1.00 0.00 C ATOM 514 C GLY A 35 -5.943 3.833 -2.482 1.00 0.00 C ATOM 515 O GLY A 35 -6.304 4.681 -3.275 1.00 0.00 O ATOM 0 H GLY A 35 -2.741 4.951 -1.732 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.923 3.134 -2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.597 3.387 -0.883 1.00 0.00 H new ATOM 519 N THR A 36 -6.701 2.845 -2.062 1.00 0.00 N ATOM 520 CA THR A 36 -8.120 2.650 -2.509 1.00 0.00 C ATOM 521 C THR A 36 -8.894 1.816 -1.453 1.00 0.00 C ATOM 522 O THR A 36 -8.346 1.373 -0.462 1.00 0.00 O ATOM 523 CB THR A 36 -8.158 1.866 -3.790 1.00 0.00 C ATOM 524 OG1 THR A 36 -7.051 2.271 -4.585 1.00 0.00 O ATOM 525 CG2 THR A 36 -9.373 2.168 -4.701 1.00 0.00 C ATOM 0 H THR A 36 -6.379 2.138 -1.401 1.00 0.00 H new ATOM 0 HA THR A 36 -8.567 3.635 -2.642 1.00 0.00 H new ATOM 0 HB THR A 36 -8.178 0.821 -3.482 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.398 1.542 -4.632 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.314 1.556 -5.601 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.295 1.939 -4.166 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.367 3.222 -4.979 1.00 0.00 H new ATOM 533 N LYS A 37 -10.157 1.634 -1.746 1.00 0.00 N ATOM 534 CA LYS A 37 -11.099 0.856 -0.881 1.00 0.00 C ATOM 535 C LYS A 37 -11.183 -0.603 -1.354 1.00 0.00 C ATOM 536 O LYS A 37 -11.290 -0.870 -2.536 1.00 0.00 O ATOM 537 CB LYS A 37 -12.543 1.452 -0.935 1.00 0.00 C ATOM 538 CG LYS A 37 -12.568 2.966 -1.291 1.00 0.00 C ATOM 539 CD LYS A 37 -14.022 3.492 -1.365 1.00 0.00 C ATOM 540 CE LYS A 37 -14.709 3.428 0.015 1.00 0.00 C ATOM 541 NZ LYS A 37 -16.085 3.991 -0.085 1.00 0.00 N ATOM 0 H LYS A 37 -10.593 2.010 -2.588 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.713 0.910 0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.129 0.902 -1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.026 1.304 0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.011 3.529 -0.542 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.070 3.127 -2.247 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.022 4.520 -1.727 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.589 2.901 -2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.752 2.396 0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.128 3.988 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -16.547 3.947 0.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -16.033 4.981 -0.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -16.637 3.438 -0.772 1.00 0.00 H new ATOM 555 N GLY A 38 -11.129 -1.496 -0.400 1.00 0.00 N ATOM 556 CA GLY A 38 -11.207 -2.961 -0.687 1.00 0.00 C ATOM 557 C GLY A 38 -9.930 -3.578 -1.257 1.00 0.00 C ATOM 558 O GLY A 38 -9.756 -4.776 -1.151 1.00 0.00 O ATOM 0 H GLY A 38 -11.032 -1.266 0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.464 -3.483 0.235 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.022 -3.135 -1.390 1.00 0.00 H new ATOM 562 N CYS A 39 -9.074 -2.774 -1.839 1.00 0.00 N ATOM 563 CA CYS A 39 -7.811 -3.318 -2.417 1.00 0.00 C ATOM 564 C CYS A 39 -6.766 -3.498 -1.305 1.00 0.00 C ATOM 565 O CYS A 39 -6.694 -2.712 -0.382 1.00 0.00 O ATOM 566 CB CYS A 39 -7.285 -2.345 -3.447 1.00 0.00 C ATOM 567 SG CYS A 39 -8.367 -1.736 -4.765 1.00 0.00 S ATOM 0 H CYS A 39 -9.197 -1.766 -1.938 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.008 -4.284 -2.883 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.912 -1.474 -2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.426 -2.815 -3.926 1.00 0.00 H new ATOM 572 N LYS A 40 -5.989 -4.537 -1.456 1.00 0.00 N ATOM 573 CA LYS A 40 -4.907 -4.894 -0.483 1.00 0.00 C ATOM 574 C LYS A 40 -3.536 -4.640 -1.107 1.00 0.00 C ATOM 575 O LYS A 40 -3.183 -5.278 -2.079 1.00 0.00 O ATOM 576 CB LYS A 40 -5.010 -6.392 -0.092 1.00 0.00 C ATOM 577 CG LYS A 40 -6.207 -6.699 0.855 1.00 0.00 C ATOM 578 CD LYS A 40 -7.596 -6.439 0.221 1.00 0.00 C ATOM 579 CE LYS A 40 -7.778 -7.224 -1.098 1.00 0.00 C ATOM 580 NZ LYS A 40 -7.585 -8.683 -0.864 1.00 0.00 N ATOM 0 H LYS A 40 -6.061 -5.180 -2.245 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.027 -4.275 0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.109 -6.991 -0.997 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.083 -6.698 0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.151 -7.742 1.167 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.110 -6.091 1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.377 -6.725 0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.715 -5.373 0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.774 -7.043 -1.502 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.063 -6.870 -1.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.874 -9.212 -1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.582 -8.873 -0.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.164 -8.984 -0.054 1.00 0.00 H new ATOM 594 N TYR A 41 -2.810 -3.718 -0.527 1.00 0.00 N ATOM 595 CA TYR A 41 -1.459 -3.356 -1.011 1.00 0.00 C ATOM 596 C TYR A 41 -0.405 -3.954 -0.075 1.00 0.00 C ATOM 597 O TYR A 41 -0.391 -3.693 1.114 1.00 0.00 O ATOM 598 CB TYR A 41 -1.369 -1.845 -1.036 1.00 0.00 C ATOM 599 CG TYR A 41 -2.402 -1.289 -2.027 1.00 0.00 C ATOM 600 CD1 TYR A 41 -2.104 -1.118 -3.364 1.00 0.00 C ATOM 601 CD2 TYR A 41 -3.658 -0.953 -1.576 1.00 0.00 C ATOM 602 CE1 TYR A 41 -3.056 -0.615 -4.229 1.00 0.00 C ATOM 603 CE2 TYR A 41 -4.605 -0.451 -2.437 1.00 0.00 C ATOM 604 CZ TYR A 41 -4.311 -0.280 -3.771 1.00 0.00 C ATOM 605 OH TYR A 41 -5.260 0.219 -4.640 1.00 0.00 O ATOM 0 H TYR A 41 -3.116 -3.188 0.289 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.280 -3.750 -2.011 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.551 -1.442 -0.040 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.366 -1.534 -1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.124 -1.378 -3.735 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.903 -1.085 -0.532 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.814 -0.483 -5.273 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.585 -0.189 -2.065 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.877 -0.497 -4.897 1.00 0.00 H new ATOM 615 N PHE A 42 0.441 -4.746 -0.676 1.00 0.00 N ATOM 616 CA PHE A 42 1.546 -5.439 0.031 1.00 0.00 C ATOM 617 C PHE A 42 2.926 -5.045 -0.482 1.00 0.00 C ATOM 618 O PHE A 42 3.088 -4.472 -1.548 1.00 0.00 O ATOM 619 CB PHE A 42 1.385 -6.966 -0.138 1.00 0.00 C ATOM 620 CG PHE A 42 0.203 -7.320 -1.052 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.311 -7.233 -2.429 1.00 0.00 C ATOM 622 CD2 PHE A 42 -0.987 -7.733 -0.488 1.00 0.00 C ATOM 623 CE1 PHE A 42 -0.769 -7.560 -3.222 1.00 0.00 C ATOM 624 CE2 PHE A 42 -2.062 -8.059 -1.283 1.00 0.00 C ATOM 625 CZ PHE A 42 -1.952 -7.972 -2.651 1.00 0.00 C ATOM 0 H PHE A 42 0.404 -4.946 -1.675 1.00 0.00 H new ATOM 0 HA PHE A 42 1.482 -5.141 1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.302 -7.384 -0.553 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.239 -7.426 0.839 1.00 0.00 H new ATOM 0 HD1 PHE A 42 1.237 -6.910 -2.881 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.075 -7.801 0.586 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.686 -7.492 -4.297 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.989 -8.382 -0.834 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.794 -8.227 -3.278 1.00 0.00 H new ATOM 635 N SER A 43 3.857 -5.399 0.369 1.00 0.00 N ATOM 636 CA SER A 43 5.302 -5.171 0.160 1.00 0.00 C ATOM 637 C SER A 43 5.818 -6.057 -0.977 1.00 0.00 C ATOM 638 O SER A 43 5.093 -6.838 -1.565 1.00 0.00 O ATOM 639 CB SER A 43 6.030 -5.532 1.431 1.00 0.00 C ATOM 640 OG SER A 43 5.473 -4.743 2.465 1.00 0.00 O ATOM 0 H SER A 43 3.647 -5.865 1.252 1.00 0.00 H new ATOM 0 HA SER A 43 5.472 -4.126 -0.099 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.917 -6.593 1.652 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.098 -5.339 1.332 1.00 0.00 H new ATOM 0 HG SER A 43 5.920 -4.950 3.312 1.00 0.00 H new ATOM 646 N ASP A 44 7.088 -5.886 -1.232 1.00 0.00 N ATOM 647 CA ASP A 44 7.778 -6.659 -2.310 1.00 0.00 C ATOM 648 C ASP A 44 8.088 -8.060 -1.778 1.00 0.00 C ATOM 649 O ASP A 44 8.190 -9.011 -2.529 1.00 0.00 O ATOM 650 CB ASP A 44 9.073 -5.913 -2.695 1.00 0.00 C ATOM 651 CG ASP A 44 9.193 -5.887 -4.228 1.00 0.00 C ATOM 652 OD1 ASP A 44 9.716 -6.858 -4.750 1.00 0.00 O ATOM 653 OD2 ASP A 44 8.753 -4.897 -4.790 1.00 0.00 O ATOM 0 H ASP A 44 7.688 -5.232 -0.730 1.00 0.00 H new ATOM 0 HA ASP A 44 7.150 -6.751 -3.196 1.00 0.00 H new ATOM 0 HB2 ASP A 44 9.055 -4.897 -2.301 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.939 -6.409 -2.257 1.00 0.00 H new ATOM 658 N ASP A 45 8.227 -8.121 -0.478 1.00 0.00 N ATOM 659 CA ASP A 45 8.524 -9.399 0.231 1.00 0.00 C ATOM 660 C ASP A 45 7.265 -10.286 0.237 1.00 0.00 C ATOM 661 O ASP A 45 7.332 -11.454 0.569 1.00 0.00 O ATOM 662 CB ASP A 45 8.963 -9.050 1.667 1.00 0.00 C ATOM 663 CG ASP A 45 9.172 -10.329 2.501 1.00 0.00 C ATOM 664 OD1 ASP A 45 10.224 -10.924 2.333 1.00 0.00 O ATOM 665 OD2 ASP A 45 8.263 -10.637 3.256 1.00 0.00 O ATOM 0 H ASP A 45 8.144 -7.312 0.138 1.00 0.00 H new ATOM 0 HA ASP A 45 9.320 -9.951 -0.269 1.00 0.00 H new ATOM 0 HB2 ASP A 45 9.887 -8.473 1.639 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.209 -8.421 2.140 1.00 0.00 H new ATOM 670 N GLY A 46 6.154 -9.697 -0.136 1.00 0.00 N ATOM 671 CA GLY A 46 4.869 -10.422 -0.174 1.00 0.00 C ATOM 672 C GLY A 46 4.360 -10.456 1.261 1.00 0.00 C ATOM 673 O GLY A 46 4.309 -11.496 1.889 1.00 0.00 O ATOM 0 H GLY A 46 6.095 -8.719 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.157 -9.919 -0.828 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.002 -11.431 -0.564 1.00 0.00 H new ATOM 677 N THR A 47 3.999 -9.284 1.721 1.00 0.00 N ATOM 678 CA THR A 47 3.480 -9.091 3.088 1.00 0.00 C ATOM 679 C THR A 47 2.572 -7.852 3.093 1.00 0.00 C ATOM 680 O THR A 47 3.027 -6.742 2.895 1.00 0.00 O ATOM 681 CB THR A 47 4.675 -8.891 4.034 1.00 0.00 C ATOM 682 OG1 THR A 47 5.412 -10.105 3.991 1.00 0.00 O ATOM 683 CG2 THR A 47 4.233 -8.754 5.504 1.00 0.00 C ATOM 0 H THR A 47 4.050 -8.425 1.173 1.00 0.00 H new ATOM 0 HA THR A 47 2.903 -9.955 3.418 1.00 0.00 H new ATOM 0 HB THR A 47 5.219 -7.998 3.727 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.331 -9.920 3.704 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.110 -8.614 6.136 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.571 -7.894 5.606 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.705 -9.657 5.811 1.00 0.00 H new ATOM 691 N PHE A 48 1.309 -8.108 3.320 1.00 0.00 N ATOM 692 CA PHE A 48 0.268 -7.033 3.363 1.00 0.00 C ATOM 693 C PHE A 48 0.655 -5.843 4.252 1.00 0.00 C ATOM 694 O PHE A 48 0.908 -6.005 5.430 1.00 0.00 O ATOM 695 CB PHE A 48 -1.046 -7.667 3.864 1.00 0.00 C ATOM 696 CG PHE A 48 -2.104 -6.575 4.092 1.00 0.00 C ATOM 697 CD1 PHE A 48 -2.812 -6.037 3.033 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.352 -6.114 5.372 1.00 0.00 C ATOM 699 CE1 PHE A 48 -3.753 -5.056 3.256 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.292 -5.132 5.593 1.00 0.00 C ATOM 701 CZ PHE A 48 -3.993 -4.602 4.536 1.00 0.00 C ATOM 0 H PHE A 48 0.944 -9.047 3.482 1.00 0.00 H new ATOM 0 HA PHE A 48 0.158 -6.627 2.358 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.411 -8.391 3.136 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.867 -8.210 4.792 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.627 -6.387 2.028 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.804 -6.528 6.206 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.305 -4.641 2.426 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.478 -4.778 6.596 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.730 -3.832 4.708 1.00 0.00 H new ATOM 711 N VAL A 49 0.685 -4.687 3.637 1.00 0.00 N ATOM 712 CA VAL A 49 1.039 -3.434 4.378 1.00 0.00 C ATOM 713 C VAL A 49 -0.193 -2.571 4.694 1.00 0.00 C ATOM 714 O VAL A 49 -0.317 -2.096 5.807 1.00 0.00 O ATOM 715 CB VAL A 49 2.007 -2.584 3.537 1.00 0.00 C ATOM 716 CG1 VAL A 49 2.463 -1.329 4.328 1.00 0.00 C ATOM 717 CG2 VAL A 49 3.232 -3.399 3.160 1.00 0.00 C ATOM 0 H VAL A 49 0.478 -4.555 2.647 1.00 0.00 H new ATOM 0 HA VAL A 49 1.498 -3.746 5.316 1.00 0.00 H new ATOM 0 HB VAL A 49 1.481 -2.271 2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.147 -0.742 3.716 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.593 -0.724 4.583 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.970 -1.639 5.242 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.908 -2.785 2.565 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.742 -3.729 4.065 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.926 -4.269 2.579 1.00 0.00 H new ATOM 727 N CYS A 50 -1.066 -2.384 3.732 1.00 0.00 N ATOM 728 CA CYS A 50 -2.281 -1.541 3.988 1.00 0.00 C ATOM 729 C CYS A 50 -3.358 -1.905 2.978 1.00 0.00 C ATOM 730 O CYS A 50 -3.027 -2.349 1.899 1.00 0.00 O ATOM 731 CB CYS A 50 -1.902 -0.086 3.816 1.00 0.00 C ATOM 732 SG CYS A 50 -1.617 0.982 5.247 1.00 0.00 S ATOM 0 H CYS A 50 -0.993 -2.773 2.792 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.655 -1.712 4.997 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.993 -0.063 3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.689 0.380 3.222 1.00 0.00 H new ATOM 737 N GLU A 51 -4.602 -1.708 3.335 1.00 0.00 N ATOM 738 CA GLU A 51 -5.704 -2.042 2.379 1.00 0.00 C ATOM 739 C GLU A 51 -6.073 -0.694 1.729 1.00 0.00 C ATOM 740 O GLU A 51 -7.196 -0.230 1.713 1.00 0.00 O ATOM 741 CB GLU A 51 -6.875 -2.708 3.201 1.00 0.00 C ATOM 742 CG GLU A 51 -8.262 -2.600 2.498 1.00 0.00 C ATOM 743 CD GLU A 51 -9.216 -3.678 3.036 1.00 0.00 C ATOM 744 OE1 GLU A 51 -9.635 -3.524 4.172 1.00 0.00 O ATOM 745 OE2 GLU A 51 -9.471 -4.596 2.273 1.00 0.00 O ATOM 0 H GLU A 51 -4.901 -1.335 4.236 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.445 -2.757 1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -6.641 -3.759 3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.935 -2.236 4.182 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.687 -1.611 2.667 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.142 -2.715 1.421 1.00 0.00 H new ATOM 752 N GLY A 52 -5.035 -0.103 1.195 1.00 0.00 N ATOM 753 CA GLY A 52 -5.146 1.211 0.507 1.00 0.00 C ATOM 754 C GLY A 52 -5.674 2.297 1.446 1.00 0.00 C ATOM 755 O GLY A 52 -5.480 2.216 2.643 1.00 0.00 O ATOM 0 H GLY A 52 -4.092 -0.490 1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.169 1.505 0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.811 1.117 -0.352 1.00 0.00 H new ATOM 759 N GLU A 53 -6.326 3.280 0.875 1.00 0.00 N ATOM 760 CA GLU A 53 -6.879 4.381 1.711 1.00 0.00 C ATOM 761 C GLU A 53 -8.278 3.995 2.177 1.00 0.00 C ATOM 762 O GLU A 53 -8.631 4.333 3.289 1.00 0.00 O ATOM 763 CB GLU A 53 -6.903 5.696 0.879 1.00 0.00 C ATOM 764 CG GLU A 53 -7.868 5.700 -0.344 1.00 0.00 C ATOM 765 CD GLU A 53 -9.356 5.757 0.038 1.00 0.00 C ATOM 766 OE1 GLU A 53 -9.678 6.494 0.958 1.00 0.00 O ATOM 767 OE2 GLU A 53 -10.094 5.049 -0.627 1.00 0.00 O ATOM 0 H GLU A 53 -6.496 3.364 -0.127 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.255 4.545 2.589 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.179 6.518 1.540 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.893 5.898 0.523 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.632 6.555 -0.978 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.689 4.804 -0.938 1.00 0.00 H new ATOM 774 N SER A 54 -9.025 3.308 1.336 1.00 0.00 N ATOM 775 CA SER A 54 -10.413 2.889 1.721 1.00 0.00 C ATOM 776 C SER A 54 -11.259 3.986 2.430 1.00 0.00 C ATOM 777 O SER A 54 -11.294 4.013 3.650 1.00 0.00 O ATOM 778 CB SER A 54 -10.264 1.616 2.612 1.00 0.00 C ATOM 779 OG SER A 54 -11.600 1.185 2.838 1.00 0.00 O ATOM 0 H SER A 54 -8.732 3.021 0.402 1.00 0.00 H new ATOM 0 HA SER A 54 -10.978 2.689 0.810 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.677 0.846 2.110 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.756 1.844 3.549 1.00 0.00 H new ATOM 0 HG SER A 54 -11.594 0.379 3.395 1.00 0.00 H new