USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 326 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 10 TYR OH : rot -110:sc= 0.845 USER MOD Set 1.2: A 19 SER OG : rot -132:sc= 1.21 USER MOD Single : A 1 LYS N :NH3+ -124:sc= 0.0473 (180deg=-0.139) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0724 X(o=-0.072,f=-0.13) USER MOD Single : A 9 THR OG1 : rot 65:sc= 0.109 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.12 K(o=-1.1,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -10.9! C(o=-11!,f=-8.5!) USER MOD Single : A 25 LYS NZ :NH3+ -121:sc= 0.162 (180deg=-4.84!) USER MOD Single : A 26 ASN : amide:sc= -0.361 X(o=-0.36,f=-0.2) USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= -0.0553 (180deg=-0.344) USER MOD Single : A 29 HIS : no HD1:sc= -0.0559 X(o=-0.056,f=-0.056) USER MOD Single : A 32 SER OG : rot 53:sc= -0.185 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -3.53! K(o=-3.5!,f=1) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 172:sc= -0.545 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.089 -5.276 14.578 1.00 0.00 N ATOM 2 CA LYS A 1 -9.787 -5.408 13.121 1.00 0.00 C ATOM 3 C LYS A 1 -9.116 -4.144 12.582 1.00 0.00 C ATOM 4 O LYS A 1 -9.178 -3.094 13.214 1.00 0.00 O ATOM 5 CB LYS A 1 -11.096 -5.681 12.362 1.00 0.00 C ATOM 6 CG LYS A 1 -11.753 -7.012 12.707 1.00 0.00 C ATOM 7 CD LYS A 1 -13.046 -7.209 11.925 1.00 0.00 C ATOM 8 CE LYS A 1 -13.695 -8.552 12.234 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.979 -8.733 11.487 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.645 -6.060 15.097 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.714 -4.372 14.930 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.118 -5.304 14.723 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.095 -6.238 12.976 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.800 -4.876 12.573 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.894 -5.655 11.291 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.064 -7.828 12.487 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.962 -7.051 13.776 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.742 -6.405 12.165 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.839 -7.143 10.857 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.007 -9.357 11.975 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.884 -8.627 13.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.391 -9.658 11.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.645 -7.980 11.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.795 -8.687 10.464 1.00 0.00 H new ATOM 25 N THR A 2 -8.482 -4.251 11.415 1.00 0.00 N ATOM 26 CA THR A 2 -7.810 -3.105 10.796 1.00 0.00 C ATOM 27 C THR A 2 -8.437 -2.790 9.442 1.00 0.00 C ATOM 28 O THR A 2 -9.125 -3.629 8.859 1.00 0.00 O ATOM 29 CB THR A 2 -6.310 -3.377 10.621 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.090 -4.441 9.711 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.610 -3.739 11.912 1.00 0.00 C ATOM 0 H THR A 2 -8.419 -5.116 10.879 1.00 0.00 H new ATOM 0 HA THR A 2 -7.933 -2.247 11.457 1.00 0.00 H new ATOM 0 HB THR A 2 -5.896 -2.441 10.246 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.127 -4.595 9.614 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.553 -3.918 11.715 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.713 -2.920 12.624 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.059 -4.640 12.329 1.00 0.00 H new ATOM 39 N CYS A 3 -8.202 -1.583 8.938 1.00 0.00 N ATOM 40 CA CYS A 3 -8.755 -1.178 7.646 1.00 0.00 C ATOM 41 C CYS A 3 -7.657 -0.941 6.614 1.00 0.00 C ATOM 42 O CYS A 3 -6.705 -0.199 6.863 1.00 0.00 O ATOM 43 CB CYS A 3 -9.609 0.084 7.800 1.00 0.00 C ATOM 44 SG CYS A 3 -11.136 -0.158 8.765 1.00 0.00 S ATOM 0 H CYS A 3 -7.636 -0.871 9.399 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.383 -1.994 7.289 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.009 0.858 8.279 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.874 0.453 6.809 1.00 0.00 H new ATOM 49 N GLU A 4 -7.803 -1.566 5.448 1.00 0.00 N ATOM 50 CA GLU A 4 -6.832 -1.410 4.370 1.00 0.00 C ATOM 51 C GLU A 4 -7.445 -0.648 3.198 1.00 0.00 C ATOM 52 O GLU A 4 -8.626 -0.811 2.882 1.00 0.00 O ATOM 53 CB GLU A 4 -6.310 -2.770 3.889 1.00 0.00 C ATOM 54 CG GLU A 4 -7.370 -3.653 3.240 1.00 0.00 C ATOM 55 CD GLU A 4 -6.793 -4.935 2.675 1.00 0.00 C ATOM 56 OE1 GLU A 4 -6.246 -5.737 3.462 1.00 0.00 O ATOM 57 OE2 GLU A 4 -6.881 -5.135 1.445 1.00 0.00 O ATOM 0 H GLU A 4 -8.584 -2.184 5.227 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.992 -0.839 4.766 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.504 -2.605 3.174 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.880 -3.302 4.738 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.135 -3.897 3.977 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.862 -3.097 2.442 1.00 0.00 H new ATOM 64 N HIS A 5 -6.628 0.180 2.556 1.00 0.00 N ATOM 65 CA HIS A 5 -7.072 0.968 1.411 1.00 0.00 C ATOM 66 C HIS A 5 -5.970 1.058 0.357 1.00 0.00 C ATOM 67 O HIS A 5 -4.781 1.122 0.687 1.00 0.00 O ATOM 68 CB HIS A 5 -7.510 2.372 1.851 1.00 0.00 C ATOM 69 CG HIS A 5 -8.721 2.374 2.732 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.941 1.872 2.331 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.897 2.815 4.000 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.815 2.003 3.314 1.00 0.00 C ATOM 73 NE2 HIS A 5 -10.207 2.572 4.337 1.00 0.00 N ATOM 0 H HIS A 5 -5.651 0.323 2.810 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.932 0.465 0.968 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.686 2.852 2.379 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.714 2.974 0.966 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.148 3.272 4.629 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.850 1.696 3.285 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.639 2.796 5.233 1.00 0.00 H new ATOM 82 N LEU A 6 -6.374 1.057 -0.908 1.00 0.00 N ATOM 83 CA LEU A 6 -5.436 1.139 -2.024 1.00 0.00 C ATOM 84 C LEU A 6 -5.174 2.601 -2.390 1.00 0.00 C ATOM 85 O LEU A 6 -6.104 3.398 -2.501 1.00 0.00 O ATOM 86 CB LEU A 6 -5.987 0.339 -3.215 1.00 0.00 C ATOM 87 CG LEU A 6 -5.174 0.375 -4.508 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.753 -0.620 -5.499 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.182 1.765 -5.119 1.00 0.00 C ATOM 0 H LEU A 6 -7.353 1.000 -1.189 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.480 0.702 -1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.088 -0.702 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.990 0.705 -3.435 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.143 0.109 -4.274 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.173 -0.594 -6.421 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.713 -1.623 -5.073 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.789 -0.358 -5.714 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.596 1.762 -6.038 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.208 2.058 -5.344 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.748 2.475 -4.414 1.00 0.00 H new ATOM 101 N ALA A 7 -3.899 2.943 -2.550 1.00 0.00 N ATOM 102 CA ALA A 7 -3.502 4.313 -2.879 1.00 0.00 C ATOM 103 C ALA A 7 -3.541 4.585 -4.388 1.00 0.00 C ATOM 104 O ALA A 7 -2.803 3.971 -5.162 1.00 0.00 O ATOM 105 CB ALA A 7 -2.115 4.603 -2.315 1.00 0.00 C ATOM 0 H ALA A 7 -3.120 2.291 -2.457 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.226 4.985 -2.419 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.827 5.624 -2.564 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.131 4.485 -1.232 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.394 3.908 -2.746 1.00 0.00 H new ATOM 111 N ASP A 8 -4.407 5.518 -4.789 1.00 0.00 N ATOM 112 CA ASP A 8 -4.561 5.897 -6.197 1.00 0.00 C ATOM 113 C ASP A 8 -3.343 6.671 -6.727 1.00 0.00 C ATOM 114 O ASP A 8 -3.231 6.910 -7.931 1.00 0.00 O ATOM 115 CB ASP A 8 -5.828 6.736 -6.378 1.00 0.00 C ATOM 116 CG ASP A 8 -7.085 5.995 -5.974 1.00 0.00 C ATOM 117 OD1 ASP A 8 -7.197 5.611 -4.791 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.955 5.798 -6.845 1.00 0.00 O ATOM 0 H ASP A 8 -5.018 6.030 -4.152 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.642 4.976 -6.774 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.743 7.647 -5.786 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.911 7.041 -7.421 1.00 0.00 H new ATOM 123 N THR A 9 -2.425 7.048 -5.837 1.00 0.00 N ATOM 124 CA THR A 9 -1.222 7.774 -6.239 1.00 0.00 C ATOM 125 C THR A 9 -0.001 6.866 -6.139 1.00 0.00 C ATOM 126 O THR A 9 0.960 7.163 -5.427 1.00 0.00 O ATOM 127 CB THR A 9 -1.019 9.024 -5.377 1.00 0.00 C ATOM 128 OG1 THR A 9 -0.980 8.689 -3.996 1.00 0.00 O ATOM 129 CG2 THR A 9 -2.087 10.075 -5.582 1.00 0.00 C ATOM 0 H THR A 9 -2.492 6.863 -4.836 1.00 0.00 H new ATOM 0 HA THR A 9 -1.348 8.091 -7.274 1.00 0.00 H new ATOM 0 HB THR A 9 -0.065 9.443 -5.698 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.196 8.130 -3.817 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.882 10.932 -4.941 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.089 10.393 -6.624 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.062 9.658 -5.328 1.00 0.00 H new ATOM 137 N TYR A 10 -0.045 5.757 -6.874 1.00 0.00 N ATOM 138 CA TYR A 10 1.050 4.795 -6.881 1.00 0.00 C ATOM 139 C TYR A 10 1.830 4.889 -8.193 1.00 0.00 C ATOM 140 O TYR A 10 1.307 5.329 -9.218 1.00 0.00 O ATOM 141 CB TYR A 10 0.504 3.374 -6.661 1.00 0.00 C ATOM 142 CG TYR A 10 1.555 2.280 -6.680 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.726 2.391 -5.940 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.368 1.137 -7.442 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.681 1.393 -5.964 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.317 0.135 -7.469 1.00 0.00 C ATOM 147 CZ TYR A 10 3.471 0.267 -6.729 1.00 0.00 C ATOM 148 OH TYR A 10 4.422 -0.728 -6.757 1.00 0.00 O ATOM 0 H TYR A 10 -0.830 5.504 -7.473 1.00 0.00 H new ATOM 0 HA TYR A 10 1.735 5.027 -6.065 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.015 3.343 -5.703 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.237 3.161 -7.432 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.892 3.271 -5.337 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.465 1.029 -8.024 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.588 1.495 -5.386 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.155 -0.749 -8.068 1.00 0.00 H new ATOM 0 HH TYR A 10 4.852 -0.745 -7.638 1.00 0.00 H new ATOM 158 N ARG A 11 3.098 4.510 -8.130 1.00 0.00 N ATOM 159 CA ARG A 11 3.998 4.576 -9.275 1.00 0.00 C ATOM 160 C ARG A 11 4.356 3.199 -9.829 1.00 0.00 C ATOM 161 O ARG A 11 4.884 2.343 -9.115 1.00 0.00 O ATOM 162 CB ARG A 11 5.262 5.321 -8.869 1.00 0.00 C ATOM 163 CG ARG A 11 5.800 4.880 -7.521 1.00 0.00 C ATOM 164 CD ARG A 11 7.078 5.614 -7.171 1.00 0.00 C ATOM 165 NE ARG A 11 6.886 7.067 -7.124 1.00 0.00 N ATOM 166 CZ ARG A 11 7.853 7.936 -6.874 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.070 7.513 -6.599 1.00 0.00 N ATOM 168 NH2 ARG A 11 7.595 9.227 -6.887 1.00 0.00 N ATOM 0 H ARG A 11 3.534 4.147 -7.282 1.00 0.00 H new ATOM 0 HA ARG A 11 3.480 5.106 -10.074 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.028 5.167 -9.629 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.054 6.390 -8.839 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.051 5.063 -6.751 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.987 3.806 -7.535 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.442 5.266 -6.204 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.846 5.374 -7.906 1.00 0.00 H new ATOM 0 HE ARG A 11 5.949 7.431 -7.295 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.270 6.513 -6.578 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.812 8.186 -6.407 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.651 9.556 -7.089 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.339 9.898 -6.695 1.00 0.00 H new ATOM 182 N GLY A 12 4.082 3.009 -11.121 1.00 0.00 N ATOM 183 CA GLY A 12 4.391 1.749 -11.783 1.00 0.00 C ATOM 184 C GLY A 12 3.688 0.554 -11.165 1.00 0.00 C ATOM 185 O GLY A 12 2.883 0.696 -10.243 1.00 0.00 O ATOM 0 H GLY A 12 3.649 3.709 -11.723 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.112 1.822 -12.834 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.468 1.584 -11.750 1.00 0.00 H new ATOM 189 N VAL A 13 4.005 -0.633 -11.668 1.00 0.00 N ATOM 190 CA VAL A 13 3.420 -1.870 -11.155 1.00 0.00 C ATOM 191 C VAL A 13 4.301 -2.433 -10.036 1.00 0.00 C ATOM 192 O VAL A 13 5.522 -2.285 -10.071 1.00 0.00 O ATOM 193 CB VAL A 13 3.266 -2.927 -12.274 1.00 0.00 C ATOM 194 CG1 VAL A 13 2.519 -4.156 -11.769 1.00 0.00 C ATOM 195 CG2 VAL A 13 2.561 -2.332 -13.485 1.00 0.00 C ATOM 0 H VAL A 13 4.666 -0.767 -12.433 1.00 0.00 H new ATOM 0 HA VAL A 13 2.428 -1.639 -10.766 1.00 0.00 H new ATOM 0 HB VAL A 13 4.265 -3.240 -12.577 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.425 -4.882 -12.576 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.071 -4.602 -10.942 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.526 -3.863 -11.427 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.464 -3.093 -14.259 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.571 -1.982 -13.194 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.143 -1.495 -13.870 1.00 0.00 H new ATOM 205 N CYS A 14 3.692 -3.069 -9.037 1.00 0.00 N ATOM 206 CA CYS A 14 4.463 -3.633 -7.922 1.00 0.00 C ATOM 207 C CYS A 14 5.115 -4.965 -8.279 1.00 0.00 C ATOM 208 O CYS A 14 4.511 -5.810 -8.939 1.00 0.00 O ATOM 209 CB CYS A 14 3.601 -3.839 -6.679 1.00 0.00 C ATOM 210 SG CYS A 14 4.469 -4.779 -5.376 1.00 0.00 S ATOM 0 H CYS A 14 2.683 -3.207 -8.973 1.00 0.00 H new ATOM 0 HA CYS A 14 5.241 -2.900 -7.711 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.301 -2.869 -6.284 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.688 -4.366 -6.957 1.00 0.00 H new ATOM 215 N PHE A 15 6.341 -5.152 -7.794 1.00 0.00 N ATOM 216 CA PHE A 15 7.089 -6.389 -8.012 1.00 0.00 C ATOM 217 C PHE A 15 7.346 -7.095 -6.676 1.00 0.00 C ATOM 218 O PHE A 15 7.032 -8.275 -6.516 1.00 0.00 O ATOM 219 CB PHE A 15 8.425 -6.115 -8.717 1.00 0.00 C ATOM 220 CG PHE A 15 8.296 -5.501 -10.087 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.698 -4.264 -10.261 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.792 -6.160 -11.199 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.592 -3.699 -11.517 1.00 0.00 C ATOM 224 CE2 PHE A 15 8.692 -5.598 -12.459 1.00 0.00 C ATOM 225 CZ PHE A 15 8.090 -4.366 -12.617 1.00 0.00 C ATOM 0 H PHE A 15 6.841 -4.455 -7.242 1.00 0.00 H new ATOM 0 HA PHE A 15 6.488 -7.033 -8.654 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.022 -5.452 -8.091 1.00 0.00 H new ATOM 0 HB3 PHE A 15 8.974 -7.052 -8.803 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.310 -3.734 -9.404 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.263 -7.125 -11.081 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.119 -2.735 -11.638 1.00 0.00 H new ATOM 0 HE2 PHE A 15 9.084 -6.122 -13.318 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.009 -3.925 -13.600 1.00 0.00 H new ATOM 235 N THR A 16 7.914 -6.354 -5.720 1.00 0.00 N ATOM 236 CA THR A 16 8.218 -6.887 -4.389 1.00 0.00 C ATOM 237 C THR A 16 7.478 -6.103 -3.303 1.00 0.00 C ATOM 238 O THR A 16 7.275 -4.895 -3.436 1.00 0.00 O ATOM 239 CB THR A 16 9.730 -6.845 -4.136 1.00 0.00 C ATOM 240 OG1 THR A 16 10.236 -5.527 -4.290 1.00 0.00 O ATOM 241 CG2 THR A 16 10.510 -7.746 -5.066 1.00 0.00 C ATOM 0 H THR A 16 8.174 -5.376 -5.845 1.00 0.00 H new ATOM 0 HA THR A 16 7.880 -7.923 -4.351 1.00 0.00 H new ATOM 0 HB THR A 16 9.861 -7.196 -3.112 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.201 -5.526 -4.122 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.573 -7.672 -4.837 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.181 -8.777 -4.934 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.339 -7.440 -6.098 1.00 0.00 H new ATOM 249 N ASN A 17 7.085 -6.798 -2.229 1.00 0.00 N ATOM 250 CA ASN A 17 6.364 -6.179 -1.106 1.00 0.00 C ATOM 251 C ASN A 17 6.929 -4.798 -0.733 1.00 0.00 C ATOM 252 O ASN A 17 6.169 -3.869 -0.452 1.00 0.00 O ATOM 253 CB ASN A 17 6.403 -7.111 0.114 1.00 0.00 C ATOM 254 CG ASN A 17 5.621 -8.409 -0.064 1.00 0.00 C ATOM 255 OD1 ASN A 17 5.605 -9.248 0.829 1.00 0.00 O ATOM 256 ND2 ASN A 17 4.957 -8.589 -1.203 1.00 0.00 N ATOM 0 H ASN A 17 7.255 -7.797 -2.112 1.00 0.00 H new ATOM 0 HA ASN A 17 5.333 -6.027 -1.425 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.442 -7.354 0.338 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.007 -6.577 0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.417 -9.442 -1.349 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.988 -7.874 -1.930 1.00 0.00 H new ATOM 263 N ALA A 18 8.258 -4.668 -0.738 1.00 0.00 N ATOM 264 CA ALA A 18 8.917 -3.401 -0.402 1.00 0.00 C ATOM 265 C ALA A 18 8.431 -2.232 -1.275 1.00 0.00 C ATOM 266 O ALA A 18 8.550 -1.071 -0.878 1.00 0.00 O ATOM 267 CB ALA A 18 10.428 -3.553 -0.522 1.00 0.00 C ATOM 0 H ALA A 18 8.901 -5.425 -0.971 1.00 0.00 H new ATOM 0 HA ALA A 18 8.650 -3.162 0.628 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.910 -2.608 -0.271 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.771 -4.329 0.163 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.686 -3.831 -1.544 1.00 0.00 H new ATOM 273 N SER A 19 7.896 -2.539 -2.463 1.00 0.00 N ATOM 274 CA SER A 19 7.410 -1.511 -3.386 1.00 0.00 C ATOM 275 C SER A 19 6.248 -0.716 -2.786 1.00 0.00 C ATOM 276 O SER A 19 6.236 0.516 -2.845 1.00 0.00 O ATOM 277 CB SER A 19 6.979 -2.147 -4.709 1.00 0.00 C ATOM 278 OG SER A 19 6.648 -1.154 -5.666 1.00 0.00 O ATOM 0 H SER A 19 7.789 -3.494 -2.806 1.00 0.00 H new ATOM 0 HA SER A 19 8.231 -0.818 -3.568 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.783 -2.775 -5.094 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.120 -2.797 -4.542 1.00 0.00 H new ATOM 0 HG SER A 19 5.789 -1.375 -6.083 1.00 0.00 H new ATOM 284 N CYS A 20 5.273 -1.417 -2.203 1.00 0.00 N ATOM 285 CA CYS A 20 4.120 -0.756 -1.592 1.00 0.00 C ATOM 286 C CYS A 20 4.465 -0.183 -0.221 1.00 0.00 C ATOM 287 O CYS A 20 4.022 0.919 0.117 1.00 0.00 O ATOM 288 CB CYS A 20 2.943 -1.719 -1.473 1.00 0.00 C ATOM 289 SG CYS A 20 2.183 -2.173 -3.066 1.00 0.00 S ATOM 0 H CYS A 20 5.259 -2.435 -2.142 1.00 0.00 H new ATOM 0 HA CYS A 20 3.837 0.070 -2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.280 -2.627 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.182 -1.268 -0.836 1.00 0.00 H new ATOM 294 N ASP A 21 5.249 -0.930 0.564 1.00 0.00 N ATOM 295 CA ASP A 21 5.654 -0.486 1.902 1.00 0.00 C ATOM 296 C ASP A 21 6.145 0.967 1.859 1.00 0.00 C ATOM 297 O ASP A 21 5.463 1.869 2.360 1.00 0.00 O ATOM 298 CB ASP A 21 6.740 -1.417 2.463 1.00 0.00 C ATOM 299 CG ASP A 21 7.198 -1.019 3.853 1.00 0.00 C ATOM 300 OD1 ASP A 21 7.782 0.072 4.000 1.00 0.00 O ATOM 301 OD2 ASP A 21 6.947 -1.788 4.806 1.00 0.00 O ATOM 0 H ASP A 21 5.615 -1.844 0.296 1.00 0.00 H new ATOM 0 HA ASP A 21 4.789 -0.530 2.564 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.358 -2.438 2.490 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.597 -1.415 1.789 1.00 0.00 H new ATOM 306 N ASP A 22 7.309 1.188 1.231 1.00 0.00 N ATOM 307 CA ASP A 22 7.876 2.539 1.084 1.00 0.00 C ATOM 308 C ASP A 22 6.787 3.503 0.638 1.00 0.00 C ATOM 309 O ASP A 22 6.467 4.484 1.320 1.00 0.00 O ATOM 310 CB ASP A 22 9.011 2.513 0.047 1.00 0.00 C ATOM 311 CG ASP A 22 9.523 3.896 -0.328 1.00 0.00 C ATOM 312 OD1 ASP A 22 8.745 4.687 -0.912 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.696 4.193 -0.036 1.00 0.00 O ATOM 0 H ASP A 22 7.877 0.449 0.816 1.00 0.00 H new ATOM 0 HA ASP A 22 8.276 2.871 2.042 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.838 1.922 0.440 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.659 2.008 -0.853 1.00 0.00 H new ATOM 318 N HIS A 23 6.215 3.176 -0.512 1.00 0.00 N ATOM 319 CA HIS A 23 5.133 3.937 -1.112 1.00 0.00 C ATOM 320 C HIS A 23 4.107 4.345 -0.063 1.00 0.00 C ATOM 321 O HIS A 23 3.901 5.533 0.174 1.00 0.00 O ATOM 322 CB HIS A 23 4.508 3.072 -2.209 1.00 0.00 C ATOM 323 CG HIS A 23 3.225 3.580 -2.773 1.00 0.00 C ATOM 324 ND1 HIS A 23 3.016 4.883 -3.136 1.00 0.00 N ATOM 325 CD2 HIS A 23 2.074 2.933 -3.033 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.778 5.017 -3.581 1.00 0.00 C ATOM 327 NE2 HIS A 23 1.190 3.845 -3.531 1.00 0.00 N ATOM 0 H HIS A 23 6.495 2.363 -1.061 1.00 0.00 H new ATOM 0 HA HIS A 23 5.513 4.862 -1.546 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.227 2.971 -3.022 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.338 2.073 -1.807 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.884 1.881 -2.876 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.327 5.935 -3.927 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.231 3.648 -3.817 1.00 0.00 H new ATOM 336 N CYS A 24 3.491 3.360 0.577 1.00 0.00 N ATOM 337 CA CYS A 24 2.507 3.630 1.626 1.00 0.00 C ATOM 338 C CYS A 24 3.081 4.547 2.708 1.00 0.00 C ATOM 339 O CYS A 24 2.528 5.613 2.970 1.00 0.00 O ATOM 340 CB CYS A 24 1.998 2.330 2.250 1.00 0.00 C ATOM 341 SG CYS A 24 0.648 1.537 1.319 1.00 0.00 S ATOM 0 H CYS A 24 3.652 2.370 0.392 1.00 0.00 H new ATOM 0 HA CYS A 24 1.666 4.142 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.829 1.629 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.654 2.536 3.263 1.00 0.00 H new ATOM 346 N LYS A 25 4.190 4.133 3.325 1.00 0.00 N ATOM 347 CA LYS A 25 4.834 4.929 4.378 1.00 0.00 C ATOM 348 C LYS A 25 5.095 6.372 3.941 1.00 0.00 C ATOM 349 O LYS A 25 4.796 7.316 4.676 1.00 0.00 O ATOM 350 CB LYS A 25 6.153 4.281 4.814 1.00 0.00 C ATOM 351 CG LYS A 25 5.977 3.000 5.606 1.00 0.00 C ATOM 352 CD LYS A 25 7.324 2.394 5.980 1.00 0.00 C ATOM 353 CE LYS A 25 7.175 1.188 6.895 1.00 0.00 C ATOM 354 NZ LYS A 25 6.216 0.186 6.350 1.00 0.00 N ATOM 0 H LYS A 25 4.662 3.253 3.116 1.00 0.00 H new ATOM 0 HA LYS A 25 4.140 4.954 5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.752 4.069 3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.715 4.995 5.416 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.404 3.204 6.510 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.403 2.283 5.020 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.852 2.098 5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.936 3.149 6.473 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.148 0.718 7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.835 1.518 7.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.441 0.042 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.827 0.531 5.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.709 -0.716 6.191 1.00 0.00 H new ATOM 368 N ASN A 26 5.680 6.536 2.756 1.00 0.00 N ATOM 369 CA ASN A 26 6.015 7.863 2.232 1.00 0.00 C ATOM 370 C ASN A 26 4.824 8.595 1.598 1.00 0.00 C ATOM 371 O ASN A 26 4.773 9.823 1.633 1.00 0.00 O ATOM 372 CB ASN A 26 7.167 7.743 1.233 1.00 0.00 C ATOM 373 CG ASN A 26 8.469 7.410 1.899 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.878 8.055 2.863 1.00 0.00 O ATOM 375 ND2 ASN A 26 9.152 6.442 1.351 1.00 0.00 N ATOM 0 H ASN A 26 5.933 5.765 2.137 1.00 0.00 H new ATOM 0 HA ASN A 26 6.317 8.472 3.084 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.930 6.972 0.500 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.270 8.681 0.688 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.069 6.191 1.722 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.769 5.936 0.552 1.00 0.00 H new ATOM 382 N LYS A 27 3.877 7.862 1.013 1.00 0.00 N ATOM 383 CA LYS A 27 2.710 8.494 0.380 1.00 0.00 C ATOM 384 C LYS A 27 1.586 8.769 1.373 1.00 0.00 C ATOM 385 O LYS A 27 1.053 9.877 1.418 1.00 0.00 O ATOM 386 CB LYS A 27 2.193 7.639 -0.781 1.00 0.00 C ATOM 387 CG LYS A 27 3.107 7.676 -1.988 1.00 0.00 C ATOM 388 CD LYS A 27 3.213 9.095 -2.539 1.00 0.00 C ATOM 389 CE LYS A 27 4.287 9.220 -3.607 1.00 0.00 C ATOM 390 NZ LYS A 27 5.645 8.933 -3.052 1.00 0.00 N ATOM 0 H LYS A 27 3.890 6.843 0.962 1.00 0.00 H new ATOM 0 HA LYS A 27 3.045 9.457 -0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.082 6.608 -0.446 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.202 7.988 -1.070 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.097 7.312 -1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.726 7.008 -2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.251 9.393 -2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.433 9.784 -1.723 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.073 8.530 -4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.269 10.226 -4.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.370 9.297 -3.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.747 9.396 -2.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.765 7.906 -2.941 1.00 0.00 H new ATOM 404 N ALA A 28 1.237 7.771 2.172 1.00 0.00 N ATOM 405 CA ALA A 28 0.187 7.922 3.167 1.00 0.00 C ATOM 406 C ALA A 28 0.687 7.448 4.526 1.00 0.00 C ATOM 407 O ALA A 28 0.463 6.309 4.906 1.00 0.00 O ATOM 408 CB ALA A 28 -1.070 7.173 2.739 1.00 0.00 C ATOM 0 H ALA A 28 1.667 6.846 2.150 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.076 8.977 3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.844 7.298 3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.425 7.571 1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.841 6.113 2.626 1.00 0.00 H new ATOM 414 N HIS A 29 1.394 8.355 5.208 1.00 0.00 N ATOM 415 CA HIS A 29 2.017 8.149 6.528 1.00 0.00 C ATOM 416 C HIS A 29 1.301 7.111 7.405 1.00 0.00 C ATOM 417 O HIS A 29 0.666 7.438 8.410 1.00 0.00 O ATOM 418 CB HIS A 29 2.085 9.499 7.255 1.00 0.00 C ATOM 419 CG HIS A 29 2.817 9.463 8.560 1.00 0.00 C ATOM 420 ND1 HIS A 29 4.155 9.149 8.664 1.00 0.00 N ATOM 421 CD2 HIS A 29 2.391 9.707 9.821 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.521 9.202 9.933 1.00 0.00 C ATOM 423 NE2 HIS A 29 3.469 9.539 10.655 1.00 0.00 N ATOM 0 H HIS A 29 1.557 9.294 4.844 1.00 0.00 H new ATOM 0 HA HIS A 29 3.013 7.744 6.352 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.568 10.226 6.602 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.070 9.854 7.432 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.389 9.983 10.117 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.512 9.003 10.314 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.458 9.656 11.668 1.00 0.00 H new ATOM 432 N LEU A 30 1.443 5.859 7.010 1.00 0.00 N ATOM 433 CA LEU A 30 0.861 4.724 7.729 1.00 0.00 C ATOM 434 C LEU A 30 1.947 3.709 8.101 1.00 0.00 C ATOM 435 O LEU A 30 3.131 3.937 7.852 1.00 0.00 O ATOM 436 CB LEU A 30 -0.255 4.049 6.909 1.00 0.00 C ATOM 437 CG LEU A 30 -1.668 4.632 7.077 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.100 4.587 8.533 1.00 0.00 C ATOM 439 CD2 LEU A 30 -1.747 6.051 6.547 1.00 0.00 C ATOM 0 H LEU A 30 1.967 5.592 6.177 1.00 0.00 H new ATOM 0 HA LEU A 30 0.412 5.106 8.646 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.015 4.103 5.854 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.286 2.993 7.177 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.350 4.015 6.492 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.102 5.004 8.628 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.103 3.554 8.880 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.405 5.171 9.137 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.759 6.434 6.681 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.045 6.682 7.092 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.494 6.058 5.487 1.00 0.00 H new ATOM 451 N ILE A 31 1.543 2.604 8.726 1.00 0.00 N ATOM 452 CA ILE A 31 2.488 1.581 9.165 1.00 0.00 C ATOM 453 C ILE A 31 3.036 0.706 8.026 1.00 0.00 C ATOM 454 O ILE A 31 4.257 0.537 7.908 1.00 0.00 O ATOM 455 CB ILE A 31 1.879 0.700 10.274 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.594 0.033 9.805 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.619 1.527 11.524 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.024 -0.876 10.843 1.00 0.00 C ATOM 0 H ILE A 31 0.568 2.395 8.939 1.00 0.00 H new ATOM 0 HA ILE A 31 3.341 2.128 9.566 1.00 0.00 H new ATOM 0 HB ILE A 31 2.598 -0.084 10.512 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.127 0.803 9.531 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.801 -0.545 8.904 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.189 0.891 12.298 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.558 1.950 11.882 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.924 2.333 11.289 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.936 -1.318 10.443 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.680 -1.667 11.099 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.262 -0.299 11.736 1.00 0.00 H new ATOM 470 N SER A 32 2.164 0.138 7.191 1.00 0.00 N ATOM 471 CA SER A 32 2.631 -0.721 6.096 1.00 0.00 C ATOM 472 C SER A 32 1.743 -0.635 4.851 1.00 0.00 C ATOM 473 O SER A 32 0.726 0.067 4.832 1.00 0.00 O ATOM 474 CB SER A 32 2.713 -2.178 6.572 1.00 0.00 C ATOM 475 OG SER A 32 3.265 -3.015 5.563 1.00 0.00 O ATOM 0 H SER A 32 1.152 0.252 7.247 1.00 0.00 H new ATOM 0 HA SER A 32 3.620 -0.361 5.811 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.325 -2.236 7.472 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.718 -2.533 6.840 1.00 0.00 H new ATOM 0 HG SER A 32 4.119 -2.642 5.260 1.00 0.00 H new ATOM 481 N GLY A 33 2.152 -1.371 3.814 1.00 0.00 N ATOM 482 CA GLY A 33 1.416 -1.408 2.559 1.00 0.00 C ATOM 483 C GLY A 33 1.823 -2.586 1.690 1.00 0.00 C ATOM 484 O GLY A 33 2.957 -2.645 1.212 1.00 0.00 O ATOM 0 H GLY A 33 2.992 -1.949 3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.348 -1.465 2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.585 -0.480 2.013 1.00 0.00 H new ATOM 488 N THR A 34 0.906 -3.532 1.492 1.00 0.00 N ATOM 489 CA THR A 34 1.189 -4.723 0.683 1.00 0.00 C ATOM 490 C THR A 34 0.668 -4.573 -0.752 1.00 0.00 C ATOM 491 O THR A 34 -0.144 -3.691 -1.048 1.00 0.00 O ATOM 492 CB THR A 34 0.572 -5.965 1.341 1.00 0.00 C ATOM 493 OG1 THR A 34 1.050 -6.123 2.663 1.00 0.00 O ATOM 494 CG2 THR A 34 0.868 -7.253 0.601 1.00 0.00 C ATOM 0 H THR A 34 -0.037 -3.500 1.878 1.00 0.00 H new ATOM 0 HA THR A 34 2.272 -4.839 0.631 1.00 0.00 H new ATOM 0 HB THR A 34 -0.504 -5.789 1.321 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.643 -6.919 3.065 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.401 -8.088 1.123 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.471 -7.190 -0.412 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.946 -7.409 0.559 1.00 0.00 H new ATOM 502 N CYS A 35 1.150 -5.441 -1.645 1.00 0.00 N ATOM 503 CA CYS A 35 0.743 -5.413 -3.052 1.00 0.00 C ATOM 504 C CYS A 35 -0.373 -6.422 -3.344 1.00 0.00 C ATOM 505 O CYS A 35 -0.184 -7.628 -3.192 1.00 0.00 O ATOM 506 CB CYS A 35 1.945 -5.707 -3.954 1.00 0.00 C ATOM 507 SG CYS A 35 3.332 -4.553 -3.716 1.00 0.00 S ATOM 0 H CYS A 35 1.823 -6.173 -1.418 1.00 0.00 H new ATOM 0 HA CYS A 35 0.359 -4.414 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.292 -6.723 -3.764 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.626 -5.669 -4.995 1.00 0.00 H new ATOM 512 N HIS A 36 -1.520 -5.917 -3.798 1.00 0.00 N ATOM 513 CA HIS A 36 -2.663 -6.765 -4.153 1.00 0.00 C ATOM 514 C HIS A 36 -3.036 -6.535 -5.612 1.00 0.00 C ATOM 515 O HIS A 36 -3.182 -5.388 -6.042 1.00 0.00 O ATOM 516 CB HIS A 36 -3.876 -6.462 -3.270 1.00 0.00 C ATOM 517 CG HIS A 36 -3.659 -6.713 -1.814 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.358 -7.950 -1.304 1.00 0.00 N ATOM 519 CD2 HIS A 36 -3.746 -5.882 -0.755 1.00 0.00 C ATOM 520 CE1 HIS A 36 -3.272 -7.871 0.010 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.506 -6.624 0.375 1.00 0.00 N ATOM 0 H HIS A 36 -1.685 -4.919 -3.930 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.374 -7.804 -3.997 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -4.158 -5.418 -3.408 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.717 -7.067 -3.609 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.965 -4.825 -0.790 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.047 -8.691 0.677 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.508 -6.272 1.332 1.00 0.00 H new ATOM 530 N ASN A 37 -3.178 -7.613 -6.381 1.00 0.00 N ATOM 531 CA ASN A 37 -3.523 -7.490 -7.802 1.00 0.00 C ATOM 532 C ASN A 37 -2.554 -6.535 -8.516 1.00 0.00 C ATOM 533 O ASN A 37 -2.947 -5.786 -9.412 1.00 0.00 O ATOM 534 CB ASN A 37 -4.961 -6.976 -7.936 1.00 0.00 C ATOM 535 CG ASN A 37 -5.969 -7.902 -7.291 1.00 0.00 C ATOM 536 OD1 ASN A 37 -6.126 -9.046 -7.703 1.00 0.00 O ATOM 537 ND2 ASN A 37 -6.650 -7.417 -6.263 1.00 0.00 N ATOM 0 H ASN A 37 -3.062 -8.572 -6.052 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.442 -8.471 -8.270 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.035 -5.989 -7.479 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.204 -6.858 -8.992 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.335 -8.001 -5.783 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.489 -6.459 -5.951 1.00 0.00 H new ATOM 544 N TRP A 38 -1.286 -6.559 -8.086 1.00 0.00 N ATOM 545 CA TRP A 38 -0.240 -5.693 -8.646 1.00 0.00 C ATOM 546 C TRP A 38 -0.430 -4.221 -8.230 1.00 0.00 C ATOM 547 O TRP A 38 0.253 -3.335 -8.750 1.00 0.00 O ATOM 548 CB TRP A 38 -0.193 -5.802 -10.176 1.00 0.00 C ATOM 549 CG TRP A 38 -0.014 -7.195 -10.682 1.00 0.00 C ATOM 550 CD1 TRP A 38 -1.000 -8.096 -10.883 1.00 0.00 C ATOM 551 CD2 TRP A 38 1.213 -7.850 -11.025 1.00 0.00 C ATOM 552 NE1 TRP A 38 -0.480 -9.277 -11.355 1.00 0.00 N ATOM 553 CE2 TRP A 38 0.882 -9.152 -11.444 1.00 0.00 C ATOM 554 CE3 TRP A 38 2.558 -7.463 -11.024 1.00 0.00 C ATOM 555 CZ2 TRP A 38 1.843 -10.067 -11.861 1.00 0.00 C ATOM 556 CZ3 TRP A 38 3.512 -8.374 -11.435 1.00 0.00 C ATOM 557 CH2 TRP A 38 3.151 -9.663 -11.847 1.00 0.00 C ATOM 0 H TRP A 38 -0.957 -7.176 -7.344 1.00 0.00 H new ATOM 0 HA TRP A 38 0.709 -6.040 -8.238 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.116 -5.393 -10.587 1.00 0.00 H new ATOM 0 HB3 TRP A 38 0.624 -5.184 -10.549 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.048 -7.914 -10.699 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.018 -10.109 -11.599 1.00 0.00 H new ATOM 0 HE3 TRP A 38 2.845 -6.471 -10.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.567 -11.060 -12.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.553 -8.087 -11.439 1.00 0.00 H new ATOM 0 HH2 TRP A 38 3.921 -10.353 -12.160 1.00 0.00 H new ATOM 568 N LYS A 39 -1.348 -3.964 -7.287 1.00 0.00 N ATOM 569 CA LYS A 39 -1.610 -2.602 -6.805 1.00 0.00 C ATOM 570 C LYS A 39 -1.103 -2.427 -5.366 1.00 0.00 C ATOM 571 O LYS A 39 -0.619 -3.382 -4.757 1.00 0.00 O ATOM 572 CB LYS A 39 -3.110 -2.300 -6.885 1.00 0.00 C ATOM 573 CG LYS A 39 -3.680 -2.430 -8.289 1.00 0.00 C ATOM 574 CD LYS A 39 -5.177 -2.166 -8.307 1.00 0.00 C ATOM 575 CE LYS A 39 -5.757 -2.336 -9.701 1.00 0.00 C ATOM 576 NZ LYS A 39 -7.227 -2.080 -9.724 1.00 0.00 N ATOM 0 H LYS A 39 -1.921 -4.682 -6.844 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.073 -1.898 -7.441 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.645 -2.978 -6.220 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.289 -1.288 -6.521 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.177 -1.728 -8.954 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.481 -3.431 -8.673 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.676 -2.848 -7.619 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.373 -1.155 -7.951 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.258 -1.653 -10.388 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.558 -3.347 -10.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.586 -2.206 -10.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.706 -2.749 -9.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.415 -1.107 -9.409 1.00 0.00 H new ATOM 590 N CYS A 40 -1.202 -1.210 -4.820 1.00 0.00 N ATOM 591 CA CYS A 40 -0.730 -0.948 -3.462 1.00 0.00 C ATOM 592 C CYS A 40 -1.841 -0.593 -2.488 1.00 0.00 C ATOM 593 O CYS A 40 -2.585 0.368 -2.684 1.00 0.00 O ATOM 594 CB CYS A 40 0.324 0.154 -3.456 1.00 0.00 C ATOM 595 SG CYS A 40 1.950 -0.407 -4.035 1.00 0.00 S ATOM 0 H CYS A 40 -1.601 -0.400 -5.295 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.292 -1.885 -3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.015 0.976 -4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.422 0.548 -2.445 1.00 0.00 H new ATOM 600 N PHE A 41 -1.903 -1.369 -1.412 1.00 0.00 N ATOM 601 CA PHE A 41 -2.871 -1.158 -0.351 1.00 0.00 C ATOM 602 C PHE A 41 -2.122 -0.825 0.932 1.00 0.00 C ATOM 603 O PHE A 41 -1.083 -1.419 1.216 1.00 0.00 O ATOM 604 CB PHE A 41 -3.729 -2.409 -0.128 1.00 0.00 C ATOM 605 CG PHE A 41 -4.557 -2.829 -1.313 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.013 -2.884 -2.588 1.00 0.00 C ATOM 607 CD2 PHE A 41 -5.882 -3.193 -1.140 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.775 -3.284 -3.665 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.650 -3.594 -2.214 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.096 -3.641 -3.480 1.00 0.00 C ATOM 0 H PHE A 41 -1.281 -2.162 -1.254 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.532 -0.339 -0.635 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.075 -3.235 0.151 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.394 -2.230 0.717 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.979 -2.610 -2.739 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.319 -3.163 -0.153 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.339 -3.318 -4.653 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.683 -3.871 -2.066 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.695 -3.956 -4.322 1.00 0.00 H new ATOM 620 N CYS A 42 -2.637 0.113 1.702 1.00 0.00 N ATOM 621 CA CYS A 42 -1.991 0.496 2.942 1.00 0.00 C ATOM 622 C CYS A 42 -2.799 -0.044 4.125 1.00 0.00 C ATOM 623 O CYS A 42 -3.988 -0.338 3.984 1.00 0.00 O ATOM 624 CB CYS A 42 -1.873 2.019 3.012 1.00 0.00 C ATOM 625 SG CYS A 42 -0.940 2.772 1.629 1.00 0.00 S ATOM 0 H CYS A 42 -3.496 0.622 1.493 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.988 0.072 2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.875 2.448 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.389 2.291 3.950 1.00 0.00 H new ATOM 630 N THR A 43 -2.153 -0.199 5.278 1.00 0.00 N ATOM 631 CA THR A 43 -2.818 -0.737 6.461 1.00 0.00 C ATOM 632 C THR A 43 -3.065 0.346 7.508 1.00 0.00 C ATOM 633 O THR A 43 -2.137 1.029 7.948 1.00 0.00 O ATOM 634 CB THR A 43 -1.976 -1.870 7.054 1.00 0.00 C ATOM 635 OG1 THR A 43 -0.655 -1.434 7.327 1.00 0.00 O ATOM 636 CG2 THR A 43 -1.877 -3.079 6.151 1.00 0.00 C ATOM 0 H THR A 43 -1.171 0.040 5.418 1.00 0.00 H new ATOM 0 HA THR A 43 -3.790 -1.126 6.158 1.00 0.00 H new ATOM 0 HB THR A 43 -2.493 -2.157 7.970 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.176 -2.131 7.821 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.267 -3.843 6.632 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.875 -3.476 5.964 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.418 -2.790 5.205 1.00 0.00 H new ATOM 644 N GLN A 44 -4.334 0.508 7.889 1.00 0.00 N ATOM 645 CA GLN A 44 -4.722 1.519 8.868 1.00 0.00 C ATOM 646 C GLN A 44 -5.585 0.919 9.983 1.00 0.00 C ATOM 647 O GLN A 44 -6.437 0.060 9.738 1.00 0.00 O ATOM 648 CB GLN A 44 -5.477 2.648 8.158 1.00 0.00 C ATOM 649 CG GLN A 44 -5.837 3.821 9.059 1.00 0.00 C ATOM 650 CD GLN A 44 -6.522 4.944 8.302 1.00 0.00 C ATOM 651 OE1 GLN A 44 -5.971 5.487 7.345 1.00 0.00 O ATOM 652 NE2 GLN A 44 -7.725 5.302 8.728 1.00 0.00 N ATOM 0 H GLN A 44 -5.110 -0.050 7.532 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.819 1.916 9.332 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.868 3.013 7.331 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.392 2.242 7.726 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.491 3.474 9.859 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.932 4.204 9.531 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.146 4.826 9.526 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.230 6.054 8.258 1.00 0.00 H new ATOM 661 N ASN A 45 -5.359 1.383 11.209 1.00 0.00 N ATOM 662 CA ASN A 45 -6.110 0.906 12.365 1.00 0.00 C ATOM 663 C ASN A 45 -7.518 1.513 12.387 1.00 0.00 C ATOM 664 O ASN A 45 -7.702 2.685 12.050 1.00 0.00 O ATOM 665 CB ASN A 45 -5.360 1.259 13.651 1.00 0.00 C ATOM 666 CG ASN A 45 -3.964 0.670 13.689 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.792 -0.545 13.657 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.959 1.530 13.748 1.00 0.00 N ATOM 0 H ASN A 45 -4.659 2.092 11.427 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.209 -0.177 12.294 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.296 2.343 13.745 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.927 0.898 14.509 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.997 1.190 13.768 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.146 2.532 13.773 1.00 0.00 H new ATOM 675 N CYS A 46 -8.506 0.709 12.778 1.00 0.00 N ATOM 676 CA CYS A 46 -9.899 1.166 12.837 1.00 0.00 C ATOM 677 C CYS A 46 -10.737 0.320 13.801 1.00 0.00 C ATOM 678 O CYS A 46 -10.224 -0.703 14.302 1.00 0.00 O ATOM 679 CB CYS A 46 -10.523 1.128 11.441 1.00 0.00 C ATOM 680 SG CYS A 46 -10.472 -0.512 10.649 1.00 0.00 S ATOM 681 OXT CYS A 46 -11.904 0.692 14.046 1.00 0.00 O ATOM 0 H CYS A 46 -8.370 -0.262 13.059 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.893 2.190 13.210 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.561 1.455 11.509 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.005 1.844 10.803 1.00 0.00 H new TER 686 CYS A 46