USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 133:sc= 1.06 (180deg=0.0723) USER MOD Single : A 5 HIS : no HD1:sc= -0.776 K(o=-0.78,f=-0.14) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.298 X(o=-0.3,f=-0.44) USER MOD Single : A 12 GLN : amide:sc= -8.2! C(o=-8.2!,f=-21!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.8 X(o=-0.8,f=-1.3) USER MOD Single : A 32 TYR OH : rot 100:sc= -0.612 USER MOD Single : A 35 LYS NZ :NH3+ 149:sc= -0.0431 (180deg=-0.751) USER MOD Single : A 38 THR OG1 : rot -179:sc= -1.07 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -13.006 -3.772 3.148 1.00 0.00 N ATOM 2 CA CYS A 1 -11.607 -3.265 3.142 1.00 0.00 C ATOM 3 C CYS A 1 -11.175 -2.872 1.730 1.00 0.00 C ATOM 4 O CYS A 1 -12.012 -2.679 0.847 1.00 0.00 O ATOM 5 CB CYS A 1 -10.657 -4.344 3.697 1.00 0.00 C ATOM 6 SG CYS A 1 -11.467 -5.841 4.358 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.054 -4.653 3.698 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.631 -3.061 3.578 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.313 -3.957 2.171 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.561 -2.379 3.775 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.972 -4.643 2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.053 -3.899 4.488 1.00 0.00 H new ATOM 11 N VAL A 2 -9.866 -2.760 1.525 1.00 0.00 N ATOM 12 CA VAL A 2 -9.325 -2.395 0.220 1.00 0.00 C ATOM 13 C VAL A 2 -8.968 -3.637 -0.577 1.00 0.00 C ATOM 14 O VAL A 2 -8.959 -4.746 -0.048 1.00 0.00 O ATOM 15 CB VAL A 2 -8.074 -1.501 0.348 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.912 -0.631 -0.888 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.146 -0.644 1.603 1.00 0.00 C ATOM 0 H VAL A 2 -9.161 -2.917 2.245 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.101 -1.833 -0.300 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.200 -2.148 0.431 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.025 -0.007 -0.780 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.805 -1.265 -1.768 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.790 0.004 -1.003 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.253 -0.023 1.671 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.029 -0.007 1.558 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.208 -1.288 2.480 1.00 0.00 H new ATOM 27 N ARG A 3 -8.684 -3.448 -1.857 1.00 0.00 N ATOM 28 CA ARG A 3 -8.344 -4.564 -2.718 1.00 0.00 C ATOM 29 C ARG A 3 -6.893 -4.992 -2.511 1.00 0.00 C ATOM 30 O ARG A 3 -6.262 -4.615 -1.525 1.00 0.00 O ATOM 31 CB ARG A 3 -8.585 -4.203 -4.185 1.00 0.00 C ATOM 32 CG ARG A 3 -9.913 -3.503 -4.430 1.00 0.00 C ATOM 33 CD ARG A 3 -11.041 -4.500 -4.630 1.00 0.00 C ATOM 34 NE ARG A 3 -12.324 -3.839 -4.864 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.632 -3.200 -5.991 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.757 -3.135 -6.987 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.819 -2.626 -6.121 1.00 0.00 N ATOM 0 H ARG A 3 -8.683 -2.538 -2.317 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.989 -5.402 -2.453 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.776 -3.559 -4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.547 -5.112 -4.785 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.145 -2.855 -3.585 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.831 -2.864 -5.309 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.807 -5.146 -5.476 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.118 -5.140 -3.751 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.023 -3.869 -4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.842 -3.576 -6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.999 -2.644 -7.848 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.495 -2.674 -5.359 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.057 -2.136 -6.983 1.00 0.00 H new ATOM 51 N LEU A 4 -6.375 -5.786 -3.441 1.00 0.00 N ATOM 52 CA LEU A 4 -5.007 -6.272 -3.357 1.00 0.00 C ATOM 53 C LEU A 4 -4.008 -5.141 -3.557 1.00 0.00 C ATOM 54 O LEU A 4 -2.961 -5.102 -2.908 1.00 0.00 O ATOM 55 CB LEU A 4 -4.778 -7.354 -4.410 1.00 0.00 C ATOM 56 CG LEU A 4 -3.369 -7.933 -4.431 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.248 -9.081 -3.441 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.999 -8.391 -5.834 1.00 0.00 C ATOM 0 H LEU A 4 -6.886 -6.107 -4.264 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.855 -6.690 -2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.487 -8.164 -4.239 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.000 -6.938 -5.393 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.672 -7.150 -4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.235 -9.482 -3.470 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.466 -8.719 -2.436 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.956 -9.866 -3.706 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.989 -8.801 -5.828 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.700 -9.158 -6.163 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.042 -7.543 -6.517 1.00 0.00 H new ATOM 70 N HIS A 5 -4.335 -4.220 -4.455 1.00 0.00 N ATOM 71 CA HIS A 5 -3.472 -3.092 -4.736 1.00 0.00 C ATOM 72 C HIS A 5 -4.269 -1.912 -5.284 1.00 0.00 C ATOM 73 O HIS A 5 -4.140 -1.550 -6.454 1.00 0.00 O ATOM 74 CB HIS A 5 -2.370 -3.490 -5.722 1.00 0.00 C ATOM 75 CG HIS A 5 -2.860 -4.321 -6.867 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.043 -5.166 -7.586 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.092 -4.435 -7.416 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.751 -5.764 -8.529 1.00 0.00 C ATOM 79 NE2 HIS A 5 -3.998 -5.338 -8.446 1.00 0.00 N ATOM 0 H HIS A 5 -5.197 -4.237 -5.001 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.010 -2.784 -3.798 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.902 -2.587 -6.114 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.598 -4.043 -5.187 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.984 -3.913 -7.102 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.374 -6.479 -9.245 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.766 -5.632 -9.049 1.00 0.00 H new ATOM 88 N GLU A 6 -5.089 -1.316 -4.427 1.00 0.00 N ATOM 89 CA GLU A 6 -5.906 -0.172 -4.814 1.00 0.00 C ATOM 90 C GLU A 6 -5.946 0.863 -3.695 1.00 0.00 C ATOM 91 O GLU A 6 -5.639 0.557 -2.543 1.00 0.00 O ATOM 92 CB GLU A 6 -7.327 -0.626 -5.157 1.00 0.00 C ATOM 93 CG GLU A 6 -7.942 0.133 -6.323 1.00 0.00 C ATOM 94 CD GLU A 6 -9.437 -0.091 -6.436 1.00 0.00 C ATOM 95 OE1 GLU A 6 -9.843 -1.066 -7.104 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.203 0.710 -5.861 1.00 0.00 O ATOM 0 H GLU A 6 -5.206 -1.607 -3.456 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.458 0.286 -5.696 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.313 -1.690 -5.393 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.961 -0.503 -4.279 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.745 1.198 -6.203 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.460 -0.178 -7.250 1.00 0.00 H new ATOM 103 N SER A 7 -6.326 2.091 -4.038 1.00 0.00 N ATOM 104 CA SER A 7 -6.404 3.167 -3.057 1.00 0.00 C ATOM 105 C SER A 7 -7.328 2.786 -1.905 1.00 0.00 C ATOM 106 O SER A 7 -8.266 2.009 -2.081 1.00 0.00 O ATOM 107 CB SER A 7 -6.900 4.454 -3.719 1.00 0.00 C ATOM 108 OG SER A 7 -5.823 5.190 -4.275 1.00 0.00 O ATOM 0 H SER A 7 -6.584 2.364 -4.986 1.00 0.00 H new ATOM 0 HA SER A 7 -5.404 3.334 -2.657 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.620 4.211 -4.500 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.422 5.067 -2.984 1.00 0.00 H new ATOM 0 HG SER A 7 -6.167 6.007 -4.693 1.00 0.00 H new ATOM 114 N CYS A 8 -7.054 3.333 -0.723 1.00 0.00 N ATOM 115 CA CYS A 8 -7.864 3.042 0.455 1.00 0.00 C ATOM 116 C CYS A 8 -8.733 4.235 0.834 1.00 0.00 C ATOM 117 O CYS A 8 -9.818 4.067 1.391 1.00 0.00 O ATOM 118 CB CYS A 8 -6.970 2.652 1.633 1.00 0.00 C ATOM 119 SG CYS A 8 -5.849 3.974 2.191 1.00 0.00 S ATOM 0 H CYS A 8 -6.281 3.977 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.519 2.205 0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.601 2.350 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.376 1.783 1.351 1.00 0.00 H new ATOM 124 N LEU A 9 -8.243 5.435 0.520 1.00 0.00 N ATOM 125 CA LEU A 9 -8.949 6.691 0.809 1.00 0.00 C ATOM 126 C LEU A 9 -9.972 6.535 1.934 1.00 0.00 C ATOM 127 O LEU A 9 -11.110 6.126 1.699 1.00 0.00 O ATOM 128 CB LEU A 9 -9.646 7.205 -0.453 1.00 0.00 C ATOM 129 CG LEU A 9 -10.700 6.263 -1.041 1.00 0.00 C ATOM 130 CD1 LEU A 9 -12.101 6.792 -0.772 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.477 6.076 -2.535 1.00 0.00 C ATOM 0 H LEU A 9 -7.344 5.567 0.057 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.201 7.412 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.121 8.159 -0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.890 7.399 -1.214 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.601 5.292 -0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.836 6.109 -1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.260 6.872 0.303 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.213 7.775 -1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.236 5.403 -2.935 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.547 7.041 -3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.488 5.649 -2.705 1.00 0.00 H new ATOM 143 N GLY A 10 -9.560 6.867 3.152 1.00 0.00 N ATOM 144 CA GLY A 10 -10.453 6.754 4.291 1.00 0.00 C ATOM 145 C GLY A 10 -9.717 6.701 5.618 1.00 0.00 C ATOM 146 O GLY A 10 -10.307 6.954 6.668 1.00 0.00 O ATOM 0 H GLY A 10 -8.625 7.212 3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.137 7.602 4.295 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.060 5.855 4.182 1.00 0.00 H new ATOM 150 N GLN A 11 -8.428 6.365 5.577 1.00 0.00 N ATOM 151 CA GLN A 11 -7.612 6.275 6.788 1.00 0.00 C ATOM 152 C GLN A 11 -8.002 5.062 7.633 1.00 0.00 C ATOM 153 O GLN A 11 -7.156 4.227 7.957 1.00 0.00 O ATOM 154 CB GLN A 11 -7.735 7.558 7.619 1.00 0.00 C ATOM 155 CG GLN A 11 -6.467 8.397 7.631 1.00 0.00 C ATOM 156 CD GLN A 11 -5.244 7.600 8.039 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.425 7.223 7.200 1.00 0.00 O ATOM 158 NE2 GLN A 11 -5.110 7.342 9.335 1.00 0.00 N ATOM 0 H GLN A 11 -7.925 6.150 4.716 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.574 6.153 6.478 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.555 8.159 7.226 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.996 7.294 8.644 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.306 8.820 6.639 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.596 9.234 8.317 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.812 7.673 9.996 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.305 6.813 9.669 1.00 0.00 H new ATOM 167 N GLN A 12 -9.281 4.965 7.986 1.00 0.00 N ATOM 168 CA GLN A 12 -9.770 3.850 8.788 1.00 0.00 C ATOM 169 C GLN A 12 -10.255 2.709 7.894 1.00 0.00 C ATOM 170 O GLN A 12 -11.252 2.053 8.194 1.00 0.00 O ATOM 171 CB GLN A 12 -10.900 4.301 9.725 1.00 0.00 C ATOM 172 CG GLN A 12 -11.712 5.481 9.214 1.00 0.00 C ATOM 173 CD GLN A 12 -12.348 5.212 7.864 1.00 0.00 C ATOM 174 OE1 GLN A 12 -11.662 4.887 6.897 1.00 0.00 O ATOM 175 NE2 GLN A 12 -13.667 5.347 7.794 1.00 0.00 N ATOM 0 H GLN A 12 -9.996 5.645 7.729 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.940 3.489 9.395 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.572 3.460 9.893 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.470 4.564 10.691 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.492 5.721 9.937 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.066 6.356 9.139 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -14.197 5.619 8.622 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -14.151 5.179 6.912 1.00 0.00 H new ATOM 184 N VAL A 13 -9.539 2.479 6.799 1.00 0.00 N ATOM 185 CA VAL A 13 -9.889 1.418 5.862 1.00 0.00 C ATOM 186 C VAL A 13 -8.653 0.628 5.444 1.00 0.00 C ATOM 187 O VAL A 13 -8.062 0.889 4.396 1.00 0.00 O ATOM 188 CB VAL A 13 -10.572 1.982 4.600 1.00 0.00 C ATOM 189 CG1 VAL A 13 -11.103 0.853 3.729 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.687 2.945 4.981 1.00 0.00 C ATOM 0 H VAL A 13 -8.711 3.014 6.538 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.586 0.758 6.378 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.830 2.534 4.023 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.581 1.271 2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.278 0.209 3.426 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.831 0.270 4.293 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.157 3.333 4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.431 2.421 5.581 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.272 3.772 5.558 1.00 0.00 H new ATOM 200 N PRO A 14 -8.243 -0.355 6.265 1.00 0.00 N ATOM 201 CA PRO A 14 -7.068 -1.185 5.979 1.00 0.00 C ATOM 202 C PRO A 14 -7.317 -2.173 4.846 1.00 0.00 C ATOM 203 O PRO A 14 -8.461 -2.445 4.486 1.00 0.00 O ATOM 204 CB PRO A 14 -6.832 -1.929 7.293 1.00 0.00 C ATOM 205 CG PRO A 14 -8.171 -1.988 7.943 1.00 0.00 C ATOM 206 CD PRO A 14 -8.892 -0.731 7.536 1.00 0.00 C ATOM 0 HA PRO A 14 -6.217 -0.587 5.652 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.434 -2.928 7.116 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.111 -1.405 7.920 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.721 -2.873 7.622 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.075 -2.048 9.027 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.960 -0.906 7.405 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.787 0.052 8.287 1.00 0.00 H new ATOM 214 N CYS A 15 -6.237 -2.703 4.285 1.00 0.00 N ATOM 215 CA CYS A 15 -6.334 -3.662 3.190 1.00 0.00 C ATOM 216 C CYS A 15 -7.018 -4.950 3.637 1.00 0.00 C ATOM 217 O CYS A 15 -6.775 -5.446 4.738 1.00 0.00 O ATOM 218 CB CYS A 15 -4.946 -3.977 2.634 1.00 0.00 C ATOM 219 SG CYS A 15 -4.971 -4.841 1.030 1.00 0.00 S ATOM 0 H CYS A 15 -5.282 -2.485 4.570 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.941 -3.209 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.389 -3.046 2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.406 -4.589 3.357 1.00 0.00 H new ATOM 224 N CYS A 16 -7.869 -5.491 2.770 1.00 0.00 N ATOM 225 CA CYS A 16 -8.586 -6.728 3.061 1.00 0.00 C ATOM 226 C CYS A 16 -7.655 -7.941 3.011 1.00 0.00 C ATOM 227 O CYS A 16 -8.067 -9.057 3.328 1.00 0.00 O ATOM 228 CB CYS A 16 -9.735 -6.916 2.069 1.00 0.00 C ATOM 229 SG CYS A 16 -11.372 -7.182 2.833 1.00 0.00 S ATOM 0 H CYS A 16 -8.079 -5.090 1.856 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.986 -6.650 4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.788 -6.037 1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.507 -7.767 1.427 1.00 0.00 H new ATOM 234 N ASP A 17 -6.407 -7.728 2.596 1.00 0.00 N ATOM 235 CA ASP A 17 -5.442 -8.817 2.494 1.00 0.00 C ATOM 236 C ASP A 17 -4.581 -8.929 3.755 1.00 0.00 C ATOM 237 O ASP A 17 -4.096 -7.925 4.281 1.00 0.00 O ATOM 238 CB ASP A 17 -4.543 -8.612 1.272 1.00 0.00 C ATOM 239 CG ASP A 17 -5.226 -9.014 -0.020 1.00 0.00 C ATOM 240 OD1 ASP A 17 -6.198 -9.796 0.040 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.791 -8.546 -1.092 1.00 0.00 O ATOM 0 H ASP A 17 -6.043 -6.814 2.326 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.003 -9.745 2.384 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.247 -7.565 1.213 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.630 -9.195 1.394 1.00 0.00 H new ATOM 246 N PRO A 18 -4.366 -10.164 4.249 1.00 0.00 N ATOM 247 CA PRO A 18 -3.550 -10.404 5.444 1.00 0.00 C ATOM 248 C PRO A 18 -2.160 -9.801 5.304 1.00 0.00 C ATOM 249 O PRO A 18 -1.525 -9.913 4.254 1.00 0.00 O ATOM 250 CB PRO A 18 -3.469 -11.935 5.538 1.00 0.00 C ATOM 251 CG PRO A 18 -3.918 -12.440 4.208 1.00 0.00 C ATOM 252 CD PRO A 18 -4.884 -11.418 3.684 1.00 0.00 C ATOM 0 HA PRO A 18 -3.981 -9.945 6.333 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.453 -12.261 5.759 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.106 -12.313 6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.073 -12.562 3.531 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.394 -13.416 4.301 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.898 -11.396 2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.904 -11.619 4.012 1.00 0.00 H new ATOM 260 N CYS A 19 -1.693 -9.148 6.362 1.00 0.00 N ATOM 261 CA CYS A 19 -0.380 -8.515 6.353 1.00 0.00 C ATOM 262 C CYS A 19 -0.328 -7.377 5.331 1.00 0.00 C ATOM 263 O CYS A 19 0.746 -6.869 5.011 1.00 0.00 O ATOM 264 CB CYS A 19 0.708 -9.548 6.044 1.00 0.00 C ATOM 265 SG CYS A 19 2.410 -8.902 6.167 1.00 0.00 S ATOM 0 H CYS A 19 -2.205 -9.043 7.238 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.200 -8.096 7.343 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.600 -10.389 6.729 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.550 -9.935 5.037 1.00 0.00 H new ATOM 270 N ALA A 20 -1.492 -6.972 4.822 1.00 0.00 N ATOM 271 CA ALA A 20 -1.557 -5.893 3.846 1.00 0.00 C ATOM 272 C ALA A 20 -2.111 -4.621 4.477 1.00 0.00 C ATOM 273 O ALA A 20 -3.133 -4.652 5.164 1.00 0.00 O ATOM 274 CB ALA A 20 -2.407 -6.311 2.654 1.00 0.00 C ATOM 0 H ALA A 20 -2.396 -7.375 5.070 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.545 -5.684 3.498 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.447 -5.495 1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.967 -7.190 2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.416 -6.547 2.992 1.00 0.00 H new ATOM 280 N THR A 21 -1.430 -3.504 4.247 1.00 0.00 N ATOM 281 CA THR A 21 -1.856 -2.222 4.798 1.00 0.00 C ATOM 282 C THR A 21 -1.735 -1.115 3.756 1.00 0.00 C ATOM 283 O THR A 21 -0.863 -1.158 2.890 1.00 0.00 O ATOM 284 CB THR A 21 -1.022 -1.871 6.031 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.463 -0.654 6.606 1.00 0.00 O ATOM 286 CG2 THR A 21 0.456 -1.730 5.735 1.00 0.00 C ATOM 0 H THR A 21 -0.581 -3.460 3.683 1.00 0.00 H new ATOM 0 HA THR A 21 -2.903 -2.310 5.089 1.00 0.00 H new ATOM 0 HB THR A 21 -1.160 -2.705 6.719 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.918 -0.448 7.394 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.989 -1.481 6.653 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.839 -2.670 5.337 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.606 -0.938 5.002 1.00 0.00 H new ATOM 294 N CYS A 22 -2.617 -0.125 3.845 1.00 0.00 N ATOM 295 CA CYS A 22 -2.607 0.991 2.905 1.00 0.00 C ATOM 296 C CYS A 22 -1.413 1.905 3.149 1.00 0.00 C ATOM 297 O CYS A 22 -1.306 2.542 4.198 1.00 0.00 O ATOM 298 CB CYS A 22 -3.903 1.791 3.014 1.00 0.00 C ATOM 299 SG CYS A 22 -3.999 3.205 1.867 1.00 0.00 S ATOM 0 H CYS A 22 -3.346 -0.072 4.556 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.525 0.579 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.746 1.126 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.007 2.157 4.035 1.00 0.00 H new ATOM 304 N TYR A 23 -0.517 1.969 2.171 1.00 0.00 N ATOM 305 CA TYR A 23 0.668 2.809 2.270 1.00 0.00 C ATOM 306 C TYR A 23 0.531 4.040 1.380 1.00 0.00 C ATOM 307 O TYR A 23 0.010 3.959 0.266 1.00 0.00 O ATOM 308 CB TYR A 23 1.917 2.016 1.875 1.00 0.00 C ATOM 309 CG TYR A 23 3.197 2.818 1.958 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.526 3.520 3.110 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.075 2.872 0.882 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.694 4.254 3.189 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.245 3.603 0.954 1.00 0.00 C ATOM 314 CZ TYR A 23 5.550 4.292 2.109 1.00 0.00 C ATOM 315 OH TYR A 23 6.715 5.022 2.184 1.00 0.00 O ATOM 0 H TYR A 23 -0.590 1.447 1.298 1.00 0.00 H new ATOM 0 HA TYR A 23 0.768 3.136 3.305 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.003 1.143 2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.795 1.647 0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.858 3.492 3.958 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.839 2.334 -0.024 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.935 4.795 4.092 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.918 3.635 0.110 1.00 0.00 H new ATOM 0 HH TYR A 23 7.205 4.943 1.339 1.00 0.00 H new ATOM 325 N CYS A 24 0.998 5.179 1.881 1.00 0.00 N ATOM 326 CA CYS A 24 0.928 6.430 1.135 1.00 0.00 C ATOM 327 C CYS A 24 2.289 6.791 0.549 1.00 0.00 C ATOM 328 O CYS A 24 3.267 6.952 1.279 1.00 0.00 O ATOM 329 CB CYS A 24 0.434 7.562 2.041 1.00 0.00 C ATOM 330 SG CYS A 24 -1.202 7.259 2.783 1.00 0.00 S ATOM 0 H CYS A 24 1.429 5.261 2.802 1.00 0.00 H new ATOM 0 HA CYS A 24 0.223 6.296 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.160 7.718 2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.394 8.485 1.462 1.00 0.00 H new ATOM 335 N ARG A 25 2.345 6.917 -0.774 1.00 0.00 N ATOM 336 CA ARG A 25 3.590 7.257 -1.452 1.00 0.00 C ATOM 337 C ARG A 25 3.963 8.721 -1.240 1.00 0.00 C ATOM 338 O ARG A 25 5.065 9.147 -1.585 1.00 0.00 O ATOM 339 CB ARG A 25 3.486 6.948 -2.942 1.00 0.00 C ATOM 340 CG ARG A 25 4.488 5.910 -3.420 1.00 0.00 C ATOM 341 CD ARG A 25 4.585 5.886 -4.937 1.00 0.00 C ATOM 342 NE ARG A 25 5.960 5.699 -5.396 1.00 0.00 N ATOM 343 CZ ARG A 25 6.866 6.672 -5.441 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.550 7.902 -5.054 1.00 0.00 N ATOM 345 NH2 ARG A 25 8.093 6.415 -5.874 1.00 0.00 N ATOM 0 H ARG A 25 1.546 6.789 -1.395 1.00 0.00 H new ATOM 0 HA ARG A 25 4.381 6.646 -1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.478 6.596 -3.162 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.632 7.869 -3.507 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.468 6.126 -2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.194 4.925 -3.058 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.960 5.083 -5.327 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.192 6.820 -5.340 1.00 0.00 H new ATOM 0 HE ARG A 25 6.242 4.767 -5.700 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.608 8.105 -4.720 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.249 8.644 -5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.341 5.472 -6.172 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.788 7.161 -5.909 1.00 0.00 H new ATOM 359 N PHE A 26 3.041 9.484 -0.670 1.00 0.00 N ATOM 360 CA PHE A 26 3.269 10.893 -0.404 1.00 0.00 C ATOM 361 C PHE A 26 2.570 11.296 0.889 1.00 0.00 C ATOM 362 O PHE A 26 2.254 10.449 1.724 1.00 0.00 O ATOM 363 CB PHE A 26 2.764 11.738 -1.579 1.00 0.00 C ATOM 364 CG PHE A 26 3.796 12.682 -2.128 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.605 13.420 -1.278 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.956 12.831 -3.497 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.554 14.287 -1.783 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.905 13.698 -4.007 1.00 0.00 C ATOM 369 CZ PHE A 26 5.704 14.427 -3.148 1.00 0.00 C ATOM 0 H PHE A 26 2.123 9.146 -0.382 1.00 0.00 H new ATOM 0 HA PHE A 26 4.339 11.068 -0.289 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.430 11.074 -2.376 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.895 12.311 -1.257 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.492 13.316 -0.209 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.333 12.264 -4.172 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.179 14.855 -1.110 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.021 13.805 -5.075 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.445 15.106 -3.544 1.00 0.00 H new ATOM 379 N PHE A 27 2.318 12.589 1.048 1.00 0.00 N ATOM 380 CA PHE A 27 1.652 13.098 2.226 1.00 0.00 C ATOM 381 C PHE A 27 0.296 12.423 2.402 1.00 0.00 C ATOM 382 O PHE A 27 0.086 11.660 3.345 1.00 0.00 O ATOM 383 CB PHE A 27 1.481 14.617 2.118 1.00 0.00 C ATOM 384 CG PHE A 27 2.013 15.229 0.850 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.214 15.327 -0.277 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.313 15.708 0.789 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.700 15.889 -1.442 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.804 16.270 -0.372 1.00 0.00 C ATOM 389 CZ PHE A 27 2.998 16.362 -1.490 1.00 0.00 C ATOM 0 H PHE A 27 2.570 13.305 0.366 1.00 0.00 H new ATOM 0 HA PHE A 27 2.265 12.875 3.099 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.421 14.855 2.201 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.980 15.085 2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.199 14.960 -0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.948 15.641 1.660 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.067 15.959 -2.314 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.819 16.638 -0.406 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.381 16.802 -2.399 1.00 0.00 H new ATOM 399 N ASN A 28 -0.619 12.708 1.483 1.00 0.00 N ATOM 400 CA ASN A 28 -1.954 12.128 1.522 1.00 0.00 C ATOM 401 C ASN A 28 -2.572 12.099 0.127 1.00 0.00 C ATOM 402 O ASN A 28 -3.459 12.895 -0.184 1.00 0.00 O ATOM 403 CB ASN A 28 -2.851 12.920 2.476 1.00 0.00 C ATOM 404 CG ASN A 28 -2.751 14.416 2.258 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.910 15.089 2.858 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.607 14.948 1.393 1.00 0.00 N ATOM 0 H ASN A 28 -0.459 13.340 0.699 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.869 11.104 1.885 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.886 12.605 2.342 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.577 12.687 3.505 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.584 15.950 1.204 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.287 14.355 0.918 1.00 0.00 H new ATOM 413 N ALA A 29 -2.097 11.183 -0.715 1.00 0.00 N ATOM 414 CA ALA A 29 -2.611 11.071 -2.076 1.00 0.00 C ATOM 415 C ALA A 29 -2.469 9.652 -2.613 1.00 0.00 C ATOM 416 O ALA A 29 -3.463 8.996 -2.925 1.00 0.00 O ATOM 417 CB ALA A 29 -1.896 12.055 -2.990 1.00 0.00 C ATOM 0 H ALA A 29 -1.364 10.514 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.674 11.312 -2.052 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.288 11.962 -4.003 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.059 13.071 -2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.828 11.838 -2.993 1.00 0.00 H new ATOM 423 N PHE A 30 -1.232 9.182 -2.721 1.00 0.00 N ATOM 424 CA PHE A 30 -0.970 7.839 -3.228 1.00 0.00 C ATOM 425 C PHE A 30 -1.086 6.804 -2.111 1.00 0.00 C ATOM 426 O PHE A 30 -0.140 6.067 -1.832 1.00 0.00 O ATOM 427 CB PHE A 30 0.420 7.772 -3.862 1.00 0.00 C ATOM 428 CG PHE A 30 0.494 8.422 -5.215 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.390 8.061 -6.221 1.00 0.00 C ATOM 430 CD2 PHE A 30 1.446 9.393 -5.482 1.00 0.00 C ATOM 431 CE1 PHE A 30 -0.323 8.657 -7.466 1.00 0.00 C ATOM 432 CE2 PHE A 30 1.515 9.992 -6.724 1.00 0.00 C ATOM 433 CZ PHE A 30 0.629 9.623 -7.718 1.00 0.00 C ATOM 0 H PHE A 30 -0.397 9.708 -2.465 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.718 7.612 -3.988 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.137 8.253 -3.197 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.719 6.728 -3.952 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.138 7.306 -6.029 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.142 9.685 -4.709 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.016 8.366 -8.242 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.261 10.748 -6.918 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.682 10.090 -8.690 1.00 0.00 H new ATOM 443 N CYS A 31 -2.254 6.754 -1.480 1.00 0.00 N ATOM 444 CA CYS A 31 -2.499 5.810 -0.396 1.00 0.00 C ATOM 445 C CYS A 31 -3.251 4.584 -0.902 1.00 0.00 C ATOM 446 O CYS A 31 -4.464 4.627 -1.108 1.00 0.00 O ATOM 447 CB CYS A 31 -3.293 6.485 0.725 1.00 0.00 C ATOM 448 SG CYS A 31 -2.501 7.982 1.399 1.00 0.00 S ATOM 0 H CYS A 31 -3.047 7.357 -1.701 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.535 5.485 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.281 6.748 0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.440 5.769 1.534 1.00 0.00 H new ATOM 453 N TYR A 32 -2.521 3.490 -1.104 1.00 0.00 N ATOM 454 CA TYR A 32 -3.121 2.251 -1.589 1.00 0.00 C ATOM 455 C TYR A 32 -2.601 1.047 -0.811 1.00 0.00 C ATOM 456 O TYR A 32 -1.557 1.118 -0.166 1.00 0.00 O ATOM 457 CB TYR A 32 -2.833 2.069 -3.082 1.00 0.00 C ATOM 458 CG TYR A 32 -1.428 2.453 -3.484 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.363 1.582 -3.281 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.164 3.686 -4.066 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.924 1.930 -3.646 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.120 4.042 -4.434 1.00 0.00 C ATOM 463 CZ TYR A 32 1.160 3.160 -4.222 1.00 0.00 C ATOM 464 OH TYR A 32 2.439 3.512 -4.587 1.00 0.00 O ATOM 0 H TYR A 32 -1.516 3.437 -0.940 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.198 2.319 -1.437 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.006 1.027 -3.351 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.541 2.668 -3.655 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.545 0.617 -2.831 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.976 4.378 -4.234 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.740 1.242 -3.481 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.308 5.005 -4.885 1.00 0.00 H new ATOM 0 HH TYR A 32 2.553 3.376 -5.551 1.00 0.00 H new ATOM 474 N CYS A 33 -3.340 -0.056 -0.872 1.00 0.00 N ATOM 475 CA CYS A 33 -2.957 -1.276 -0.168 1.00 0.00 C ATOM 476 C CYS A 33 -1.539 -1.706 -0.540 1.00 0.00 C ATOM 477 O CYS A 33 -1.106 -1.548 -1.681 1.00 0.00 O ATOM 478 CB CYS A 33 -3.947 -2.406 -0.481 1.00 0.00 C ATOM 479 SG CYS A 33 -3.383 -4.065 0.031 1.00 0.00 S ATOM 0 H CYS A 33 -4.208 -0.131 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.981 -1.067 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.895 -2.189 0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.141 -2.416 -1.554 1.00 0.00 H new ATOM 484 N ARG A 34 -0.830 -2.259 0.438 1.00 0.00 N ATOM 485 CA ARG A 34 0.534 -2.728 0.232 1.00 0.00 C ATOM 486 C ARG A 34 0.749 -4.063 0.939 1.00 0.00 C ATOM 487 O ARG A 34 0.437 -4.206 2.122 1.00 0.00 O ATOM 488 CB ARG A 34 1.537 -1.690 0.745 1.00 0.00 C ATOM 489 CG ARG A 34 2.529 -1.231 -0.311 1.00 0.00 C ATOM 490 CD ARG A 34 3.834 -0.763 0.313 1.00 0.00 C ATOM 491 NE ARG A 34 4.931 -1.692 0.050 1.00 0.00 N ATOM 492 CZ ARG A 34 5.421 -1.936 -1.164 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.915 -1.324 -2.227 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.418 -2.797 -1.314 1.00 0.00 N ATOM 0 H ARG A 34 -1.181 -2.394 1.386 1.00 0.00 H new ATOM 0 HA ARG A 34 0.694 -2.870 -0.837 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.992 -0.824 1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.085 -2.112 1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.729 -2.049 -1.003 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.092 -0.420 -0.893 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.091 0.221 -0.079 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.702 -0.653 1.389 1.00 0.00 H new ATOM 0 HE ARG A 34 5.346 -2.182 0.843 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.146 -0.662 -2.117 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.295 -1.515 -3.154 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.809 -3.272 -0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.794 -2.985 -2.243 1.00 0.00 H new ATOM 508 N LYS A 35 1.277 -5.040 0.206 1.00 0.00 N ATOM 509 CA LYS A 35 1.524 -6.365 0.766 1.00 0.00 C ATOM 510 C LYS A 35 2.859 -6.427 1.510 1.00 0.00 C ATOM 511 O LYS A 35 3.296 -7.501 1.923 1.00 0.00 O ATOM 512 CB LYS A 35 1.491 -7.433 -0.335 1.00 0.00 C ATOM 513 CG LYS A 35 2.201 -7.027 -1.618 1.00 0.00 C ATOM 514 CD LYS A 35 3.622 -6.555 -1.351 1.00 0.00 C ATOM 515 CE LYS A 35 4.493 -6.674 -2.591 1.00 0.00 C ATOM 516 NZ LYS A 35 5.788 -7.348 -2.297 1.00 0.00 N ATOM 0 H LYS A 35 1.541 -4.939 -0.774 1.00 0.00 H new ATOM 0 HA LYS A 35 0.728 -6.565 1.483 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.947 -8.346 0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.452 -7.668 -0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.222 -7.873 -2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.640 -6.232 -2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.605 -5.518 -1.016 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.056 -7.144 -0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.958 -7.234 -3.358 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.685 -5.681 -2.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.106 -7.871 -3.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.501 -6.635 -2.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.663 -8.010 -1.505 1.00 0.00 H new ATOM 530 N LEU A 36 3.502 -5.275 1.684 1.00 0.00 N ATOM 531 CA LEU A 36 4.776 -5.215 2.382 1.00 0.00 C ATOM 532 C LEU A 36 5.837 -6.033 1.663 1.00 0.00 C ATOM 533 O LEU A 36 5.778 -7.262 1.628 1.00 0.00 O ATOM 534 CB LEU A 36 4.619 -5.697 3.820 1.00 0.00 C ATOM 535 CG LEU A 36 4.269 -4.592 4.813 1.00 0.00 C ATOM 536 CD1 LEU A 36 2.902 -4.837 5.435 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.337 -4.477 5.891 1.00 0.00 C ATOM 0 H LEU A 36 3.160 -4.374 1.351 1.00 0.00 H new ATOM 0 HA LEU A 36 5.103 -4.175 2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.841 -6.460 3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.547 -6.174 4.135 1.00 0.00 H new ATOM 0 HG LEU A 36 4.231 -3.648 4.269 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.674 -4.037 6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.144 -4.858 4.652 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.907 -5.792 5.960 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.067 -3.683 6.588 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.414 -5.422 6.429 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.296 -4.243 5.429 1.00 0.00 H new ATOM 549 N GLY A 37 6.803 -5.333 1.092 1.00 0.00 N ATOM 550 CA GLY A 37 7.878 -5.992 0.373 1.00 0.00 C ATOM 551 C GLY A 37 9.002 -6.434 1.289 1.00 0.00 C ATOM 552 O GLY A 37 10.161 -6.080 1.075 1.00 0.00 O ATOM 0 H GLY A 37 6.864 -4.315 1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.480 -6.859 -0.154 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.275 -5.314 -0.383 1.00 0.00 H new ATOM 556 N THR A 38 8.661 -7.210 2.313 1.00 0.00 N ATOM 557 CA THR A 38 9.650 -7.703 3.262 1.00 0.00 C ATOM 558 C THR A 38 10.206 -9.049 2.810 1.00 0.00 C ATOM 559 O THR A 38 9.843 -10.095 3.348 1.00 0.00 O ATOM 560 CB THR A 38 9.033 -7.830 4.656 1.00 0.00 C ATOM 561 OG1 THR A 38 7.942 -8.733 4.641 1.00 0.00 O ATOM 562 CG2 THR A 38 8.535 -6.514 5.211 1.00 0.00 C ATOM 0 H THR A 38 7.706 -7.511 2.506 1.00 0.00 H new ATOM 0 HA THR A 38 10.470 -6.986 3.304 1.00 0.00 H new ATOM 0 HB THR A 38 9.836 -8.194 5.296 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.552 -8.790 5.538 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.110 -6.675 6.202 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.365 -5.812 5.282 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.771 -6.106 4.550 1.00 0.00 H new ATOM 570 N ALA A 39 11.087 -9.014 1.816 1.00 0.00 N ATOM 571 CA ALA A 39 11.692 -10.229 1.287 1.00 0.00 C ATOM 572 C ALA A 39 12.498 -10.962 2.355 1.00 0.00 C ATOM 573 O ALA A 39 12.800 -12.147 2.214 1.00 0.00 O ATOM 574 CB ALA A 39 12.573 -9.902 0.091 1.00 0.00 C ATOM 0 H ALA A 39 11.398 -8.156 1.361 1.00 0.00 H new ATOM 0 HA ALA A 39 10.887 -10.890 0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.019 -10.819 -0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.970 -9.436 -0.689 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.363 -9.216 0.397 1.00 0.00 H new ATOM 580 N MET A 40 12.842 -10.254 3.423 1.00 0.00 N ATOM 581 CA MET A 40 13.608 -10.839 4.515 1.00 0.00 C ATOM 582 C MET A 40 12.687 -11.558 5.497 1.00 0.00 C ATOM 583 O MET A 40 13.068 -12.559 6.103 1.00 0.00 O ATOM 584 CB MET A 40 14.411 -9.757 5.241 1.00 0.00 C ATOM 585 CG MET A 40 15.911 -10.004 5.234 1.00 0.00 C ATOM 586 SD MET A 40 16.680 -9.556 3.665 1.00 0.00 S ATOM 587 CE MET A 40 18.036 -8.532 4.235 1.00 0.00 C ATOM 0 H MET A 40 12.602 -9.272 3.556 1.00 0.00 H new ATOM 0 HA MET A 40 14.300 -11.568 4.094 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.208 -8.792 4.776 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.067 -9.692 6.273 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.374 -9.431 6.038 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.103 -11.057 5.441 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.609 -8.177 3.378 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.641 -7.679 4.787 1.00 0.00 H new ATOM 0 HE3 MET A 40 18.684 -9.117 4.887 1.00 0.00 H new ATOM 597 N ASN A 41 11.473 -11.038 5.647 1.00 0.00 N ATOM 598 CA ASN A 41 10.493 -11.628 6.552 1.00 0.00 C ATOM 599 C ASN A 41 9.072 -11.379 6.051 1.00 0.00 C ATOM 600 O ASN A 41 8.288 -10.683 6.698 1.00 0.00 O ATOM 601 CB ASN A 41 10.663 -11.056 7.961 1.00 0.00 C ATOM 602 CG ASN A 41 10.379 -12.083 9.040 1.00 0.00 C ATOM 603 OD1 ASN A 41 9.242 -12.520 9.214 1.00 0.00 O ATOM 604 ND2 ASN A 41 11.417 -12.473 9.772 1.00 0.00 N ATOM 0 H ASN A 41 11.144 -10.208 5.153 1.00 0.00 H new ATOM 0 HA ASN A 41 10.662 -12.704 6.584 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.680 -10.682 8.078 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.994 -10.205 8.088 1.00 0.00 H new ATOM 0 HD21 ASN A 41 11.288 -13.162 10.513 1.00 0.00 H new ATOM 0 HD22 ASN A 41 12.343 -12.084 9.593 1.00 0.00 H new ATOM 611 N PRO A 42 8.720 -11.946 4.885 1.00 0.00 N ATOM 612 CA PRO A 42 7.389 -11.781 4.296 1.00 0.00 C ATOM 613 C PRO A 42 6.339 -12.650 4.984 1.00 0.00 C ATOM 614 O PRO A 42 6.650 -13.719 5.507 1.00 0.00 O ATOM 615 CB PRO A 42 7.592 -12.233 2.851 1.00 0.00 C ATOM 616 CG PRO A 42 8.694 -13.233 2.923 1.00 0.00 C ATOM 617 CD PRO A 42 9.594 -12.791 4.046 1.00 0.00 C ATOM 0 HA PRO A 42 7.020 -10.760 4.393 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.683 -12.673 2.442 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.858 -11.395 2.207 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.301 -14.232 3.110 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.241 -13.277 1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.984 -13.642 4.605 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.453 -12.233 3.674 1.00 0.00 H new ATOM 625 N CYS A 43 5.094 -12.182 4.978 1.00 0.00 N ATOM 626 CA CYS A 43 4.002 -12.892 5.585 1.00 0.00 C ATOM 627 C CYS A 43 3.475 -13.972 4.655 1.00 0.00 C ATOM 628 O CYS A 43 4.184 -14.918 4.311 1.00 0.00 O ATOM 629 CB CYS A 43 2.908 -11.890 5.925 1.00 0.00 C ATOM 630 SG CYS A 43 3.477 -10.463 6.905 1.00 0.00 S ATOM 0 H CYS A 43 4.826 -11.297 4.548 1.00 0.00 H new ATOM 0 HA CYS A 43 4.345 -13.387 6.494 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.464 -11.526 4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.120 -12.403 6.476 1.00 0.00 H new ATOM 635 N SER A 44 2.230 -13.820 4.259 1.00 0.00 N ATOM 636 CA SER A 44 1.584 -14.770 3.375 1.00 0.00 C ATOM 637 C SER A 44 1.965 -14.510 1.920 1.00 0.00 C ATOM 638 O SER A 44 1.366 -13.668 1.251 1.00 0.00 O ATOM 639 CB SER A 44 0.064 -14.703 3.537 1.00 0.00 C ATOM 640 OG SER A 44 -0.351 -15.356 4.725 1.00 0.00 O ATOM 0 H SER A 44 1.638 -13.038 4.539 1.00 0.00 H new ATOM 0 HA SER A 44 1.926 -15.768 3.648 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.257 -13.662 3.559 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.418 -15.167 2.676 1.00 0.00 H new ATOM 0 HG SER A 44 -1.326 -15.298 4.807 1.00 0.00 H new