USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 301 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 5 GLN : amide:sc= -0.2 K(o=-0.2,f=-0.71) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0499 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0584 USER MOD Single : B 4 GLN : amide:sc= -0.0149 K(o=-0.015,f=-1.5!) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -9! C(o=-12!,f=-9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.571 3.359 -0.375 1.00 0.00 N ATOM 11 CA ILE A 2 -5.091 3.478 -0.249 1.00 0.00 C ATOM 12 C ILE A 2 -4.542 4.282 -1.430 1.00 0.00 C ATOM 13 O ILE A 2 -3.423 4.753 -1.408 1.00 0.00 O ATOM 14 CB ILE A 2 -4.465 2.081 -0.251 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.947 2.202 -0.408 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.032 1.268 -1.416 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.276 0.940 0.137 1.00 0.00 C ATOM 0 HA ILE A 2 -4.846 3.986 0.684 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.696 1.580 0.689 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.689 2.339 -1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.584 3.080 0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.586 0.273 -1.417 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.113 1.181 -1.307 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.802 1.770 -2.356 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.195 1.026 0.025 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.524 0.823 1.192 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.630 0.071 -0.418 1.00 0.00 H new ATOM 29 N VAL A 3 -5.324 4.440 -2.463 1.00 0.00 N ATOM 30 CA VAL A 3 -4.851 5.208 -3.648 1.00 0.00 C ATOM 31 C VAL A 3 -4.359 6.585 -3.211 1.00 0.00 C ATOM 32 O VAL A 3 -3.177 6.806 -3.070 1.00 0.00 O ATOM 33 CB VAL A 3 -5.997 5.368 -4.640 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.487 6.048 -5.912 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.552 3.992 -4.985 1.00 0.00 C ATOM 0 H VAL A 3 -6.271 4.069 -2.537 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.031 4.668 -4.121 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.782 5.982 -4.197 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.309 6.161 -6.619 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.085 7.030 -5.663 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.703 5.438 -6.361 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.373 4.098 -5.695 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.765 3.383 -5.429 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.916 3.509 -4.078 1.00 0.00 H new ATOM 45 N GLU A 4 -5.252 7.516 -2.999 1.00 0.00 N ATOM 46 CA GLU A 4 -4.817 8.876 -2.573 1.00 0.00 C ATOM 47 C GLU A 4 -3.740 8.737 -1.503 1.00 0.00 C ATOM 48 O GLU A 4 -2.747 9.437 -1.511 1.00 0.00 O ATOM 49 CB GLU A 4 -6.011 9.648 -2.008 1.00 0.00 C ATOM 50 CG GLU A 4 -6.872 10.171 -3.160 1.00 0.00 C ATOM 51 CD GLU A 4 -6.929 11.698 -3.103 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.082 12.279 -2.444 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.819 12.262 -3.719 1.00 0.00 O ATOM 0 H GLU A 4 -6.259 7.393 -3.102 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.418 9.420 -3.429 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.604 9.000 -1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.663 10.479 -1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.456 9.848 -4.114 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.878 9.756 -3.093 1.00 0.00 H new ATOM 60 N GLN A 5 -3.916 7.825 -0.589 1.00 0.00 N ATOM 61 CA GLN A 5 -2.886 7.637 0.463 1.00 0.00 C ATOM 62 C GLN A 5 -1.529 7.457 -0.215 1.00 0.00 C ATOM 63 O GLN A 5 -0.518 7.933 0.262 1.00 0.00 O ATOM 64 CB GLN A 5 -3.219 6.395 1.293 1.00 0.00 C ATOM 65 CG GLN A 5 -4.668 6.475 1.776 1.00 0.00 C ATOM 66 CD GLN A 5 -4.763 5.928 3.201 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.947 6.248 4.043 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.732 5.111 3.511 1.00 0.00 N ATOM 0 H GLN A 5 -4.724 7.206 -0.527 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.861 8.504 1.123 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.073 5.496 0.695 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.544 6.323 2.146 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.015 7.508 1.748 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.316 5.903 1.112 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.417 4.842 2.805 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.804 4.742 4.459 1.00 0.00 H new ATOM 77 N CYS A 6 -1.498 6.775 -1.330 1.00 0.00 N ATOM 78 CA CYS A 6 -0.203 6.574 -2.038 1.00 0.00 C ATOM 79 C CYS A 6 -0.145 7.465 -3.284 1.00 0.00 C ATOM 80 O CYS A 6 0.883 7.585 -3.922 1.00 0.00 O ATOM 81 CB CYS A 6 -0.065 5.107 -2.446 1.00 0.00 C ATOM 82 SG CYS A 6 0.645 4.167 -1.073 1.00 0.00 S ATOM 0 H CYS A 6 -2.310 6.351 -1.778 1.00 0.00 H new ATOM 0 HA CYS A 6 0.616 6.843 -1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.040 4.699 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.571 5.021 -3.327 1.00 0.00 H new ATOM 87 N CYS A 7 -1.237 8.090 -3.641 1.00 0.00 N ATOM 88 CA CYS A 7 -1.231 8.966 -4.848 1.00 0.00 C ATOM 89 C CYS A 7 -1.099 10.425 -4.410 1.00 0.00 C ATOM 90 O CYS A 7 -0.278 11.163 -4.919 1.00 0.00 O ATOM 91 CB CYS A 7 -2.536 8.774 -5.624 1.00 0.00 C ATOM 92 SG CYS A 7 -2.241 9.084 -7.384 1.00 0.00 S ATOM 0 H CYS A 7 -2.129 8.031 -3.150 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.391 8.703 -5.490 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.912 7.761 -5.480 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.300 9.454 -5.247 1.00 0.00 H new ATOM 97 N THR A 8 -1.893 10.846 -3.464 1.00 0.00 N ATOM 98 CA THR A 8 -1.800 12.255 -2.990 1.00 0.00 C ATOM 99 C THR A 8 -0.548 12.401 -2.126 1.00 0.00 C ATOM 100 O THR A 8 -0.057 13.489 -1.897 1.00 0.00 O ATOM 101 CB THR A 8 -3.044 12.604 -2.169 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.098 14.009 -1.970 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.978 11.898 -0.816 1.00 0.00 C ATOM 0 H THR A 8 -2.601 10.276 -3.000 1.00 0.00 H new ATOM 0 HA THR A 8 -1.739 12.932 -3.842 1.00 0.00 H new ATOM 0 HB THR A 8 -3.936 12.278 -2.703 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.895 14.235 -1.446 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.864 12.147 -0.232 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.936 10.820 -0.970 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.087 12.223 -0.279 1.00 0.00 H new ATOM 111 N SER A 9 -0.028 11.304 -1.652 1.00 0.00 N ATOM 112 CA SER A 9 1.198 11.353 -0.808 1.00 0.00 C ATOM 113 C SER A 9 2.143 10.234 -1.248 1.00 0.00 C ATOM 114 O SER A 9 1.719 9.220 -1.763 1.00 0.00 O ATOM 115 CB SER A 9 0.818 11.154 0.660 1.00 0.00 C ATOM 116 OG SER A 9 0.380 12.392 1.203 1.00 0.00 O ATOM 0 H SER A 9 -0.402 10.369 -1.814 1.00 0.00 H new ATOM 0 HA SER A 9 1.688 12.320 -0.922 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.029 10.407 0.745 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.674 10.780 1.222 1.00 0.00 H new ATOM 0 HG SER A 9 0.134 12.268 2.143 1.00 0.00 H new ATOM 122 N ILE A 10 3.421 10.410 -1.059 1.00 0.00 N ATOM 123 CA ILE A 10 4.382 9.354 -1.478 1.00 0.00 C ATOM 124 C ILE A 10 4.407 8.237 -0.433 1.00 0.00 C ATOM 125 O ILE A 10 4.339 8.484 0.755 1.00 0.00 O ATOM 126 CB ILE A 10 5.775 9.968 -1.613 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.821 10.826 -2.879 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.822 8.858 -1.711 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.167 11.541 -2.961 1.00 0.00 C ATOM 0 H ILE A 10 3.840 11.237 -0.634 1.00 0.00 H new ATOM 0 HA ILE A 10 4.074 8.937 -2.437 1.00 0.00 H new ATOM 0 HB ILE A 10 5.989 10.584 -0.740 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.675 10.201 -3.760 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.010 11.555 -2.867 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.813 9.301 -1.807 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.785 8.242 -0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.615 8.239 -2.584 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.200 12.152 -3.863 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.294 12.178 -2.086 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.969 10.804 -2.993 1.00 0.00 H new ATOM 141 N CYS A 11 4.501 7.009 -0.868 1.00 0.00 N ATOM 142 CA CYS A 11 4.527 5.878 0.103 1.00 0.00 C ATOM 143 C CYS A 11 5.465 4.783 -0.408 1.00 0.00 C ATOM 144 O CYS A 11 5.636 4.599 -1.597 1.00 0.00 O ATOM 145 CB CYS A 11 3.114 5.309 0.258 1.00 0.00 C ATOM 146 SG CYS A 11 2.636 4.447 -1.261 1.00 0.00 S ATOM 0 H CYS A 11 4.561 6.741 -1.850 1.00 0.00 H new ATOM 0 HA CYS A 11 4.884 6.237 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.078 4.623 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.409 6.113 0.469 1.00 0.00 H new ATOM 151 N SER A 12 6.074 4.049 0.485 1.00 0.00 N ATOM 152 CA SER A 12 6.998 2.964 0.058 1.00 0.00 C ATOM 153 C SER A 12 6.312 1.612 0.247 1.00 0.00 C ATOM 154 O SER A 12 5.389 1.479 1.027 1.00 0.00 O ATOM 155 CB SER A 12 8.269 3.015 0.905 1.00 0.00 C ATOM 156 OG SER A 12 8.030 3.804 2.064 1.00 0.00 O ATOM 0 H SER A 12 5.970 4.156 1.494 1.00 0.00 H new ATOM 0 HA SER A 12 7.257 3.097 -0.992 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.569 2.007 1.193 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.089 3.439 0.325 1.00 0.00 H new ATOM 0 HG SER A 12 8.843 3.837 2.610 1.00 0.00 H new ATOM 162 N LEU A 13 6.754 0.606 -0.458 1.00 0.00 N ATOM 163 CA LEU A 13 6.120 -0.733 -0.308 1.00 0.00 C ATOM 164 C LEU A 13 5.936 -1.017 1.182 1.00 0.00 C ATOM 165 O LEU A 13 5.057 -1.754 1.582 1.00 0.00 O ATOM 166 CB LEU A 13 6.996 -1.832 -0.925 1.00 0.00 C ATOM 167 CG LEU A 13 7.808 -1.269 -2.095 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.178 -0.809 -1.592 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.996 -2.358 -3.152 1.00 0.00 C ATOM 0 H LEU A 13 7.522 0.653 -1.127 1.00 0.00 H new ATOM 0 HA LEU A 13 5.161 -0.730 -0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.668 -2.238 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.370 -2.655 -1.270 1.00 0.00 H new ATOM 0 HG LEU A 13 7.278 -0.422 -2.531 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.756 -0.408 -2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.047 -0.035 -0.836 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.709 -1.656 -1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.574 -1.960 -3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.527 -3.203 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.021 -2.689 -3.511 1.00 0.00 H new ATOM 181 N TYR A 14 6.762 -0.432 2.007 1.00 0.00 N ATOM 182 CA TYR A 14 6.636 -0.661 3.470 1.00 0.00 C ATOM 183 C TYR A 14 5.173 -0.480 3.877 1.00 0.00 C ATOM 184 O TYR A 14 4.556 -1.370 4.426 1.00 0.00 O ATOM 185 CB TYR A 14 7.508 0.345 4.224 1.00 0.00 C ATOM 186 CG TYR A 14 8.964 -0.142 4.211 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.346 -1.279 4.957 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.940 0.536 3.452 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.675 -1.720 4.940 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.267 0.087 3.443 1.00 0.00 C ATOM 191 CZ TYR A 14 11.633 -1.038 4.186 1.00 0.00 C ATOM 192 OH TYR A 14 12.941 -1.476 4.173 1.00 0.00 O ATOM 0 H TYR A 14 7.518 0.194 1.729 1.00 0.00 H new ATOM 0 HA TYR A 14 6.964 -1.671 3.715 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.436 1.328 3.758 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.157 0.452 5.250 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.610 -1.810 5.543 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.663 1.406 2.875 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.960 -2.591 5.512 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.009 0.612 2.860 1.00 0.00 H new ATOM 0 HH TYR A 14 13.476 -0.890 3.598 1.00 0.00 H new ATOM 202 N GLN A 15 4.613 0.665 3.601 1.00 0.00 N ATOM 203 CA GLN A 15 3.187 0.899 3.960 1.00 0.00 C ATOM 204 C GLN A 15 2.309 -0.017 3.108 1.00 0.00 C ATOM 205 O GLN A 15 1.382 -0.636 3.594 1.00 0.00 O ATOM 206 CB GLN A 15 2.823 2.360 3.687 1.00 0.00 C ATOM 207 CG GLN A 15 3.806 3.277 4.417 1.00 0.00 C ATOM 208 CD GLN A 15 3.044 4.438 5.059 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.477 5.261 4.369 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.008 4.538 6.359 1.00 0.00 N ATOM 0 H GLN A 15 5.081 1.447 3.143 1.00 0.00 H new ATOM 0 HA GLN A 15 3.030 0.684 5.017 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.851 2.559 2.616 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.805 2.561 4.022 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.344 2.716 5.181 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.550 3.659 3.718 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.485 3.846 6.937 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.503 5.308 6.797 1.00 0.00 H new ATOM 219 N LEU A 16 2.599 -0.116 1.839 1.00 0.00 N ATOM 220 CA LEU A 16 1.793 -0.995 0.954 1.00 0.00 C ATOM 221 C LEU A 16 1.880 -2.437 1.455 1.00 0.00 C ATOM 222 O LEU A 16 1.007 -3.245 1.209 1.00 0.00 O ATOM 223 CB LEU A 16 2.351 -0.914 -0.464 1.00 0.00 C ATOM 224 CG LEU A 16 1.260 -0.434 -1.414 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.169 1.091 -1.365 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.608 -0.876 -2.832 1.00 0.00 C ATOM 0 H LEU A 16 3.363 0.378 1.378 1.00 0.00 H new ATOM 0 HA LEU A 16 0.752 -0.673 0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.200 -0.231 -0.494 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.717 -1.891 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 16 0.302 -0.860 -1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.388 1.431 -2.045 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.930 1.409 -0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.124 1.522 -1.665 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.833 -0.537 -3.519 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.565 -0.444 -3.123 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.675 -1.963 -2.868 1.00 0.00 H new ATOM 238 N GLU A 17 2.929 -2.762 2.155 1.00 0.00 N ATOM 239 CA GLU A 17 3.079 -4.150 2.674 1.00 0.00 C ATOM 240 C GLU A 17 1.936 -4.448 3.641 1.00 0.00 C ATOM 241 O GLU A 17 1.524 -5.579 3.808 1.00 0.00 O ATOM 242 CB GLU A 17 4.418 -4.287 3.403 1.00 0.00 C ATOM 243 CG GLU A 17 5.413 -5.024 2.505 1.00 0.00 C ATOM 244 CD GLU A 17 6.156 -6.082 3.324 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.119 -5.992 4.541 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.748 -6.961 2.722 1.00 0.00 O ATOM 0 H GLU A 17 3.691 -2.126 2.391 1.00 0.00 H new ATOM 0 HA GLU A 17 3.051 -4.856 1.844 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.806 -3.302 3.662 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.282 -4.832 4.337 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.889 -5.495 1.674 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.123 -4.318 2.075 1.00 0.00 H new ATOM 253 N ASN A 18 1.415 -3.435 4.269 1.00 0.00 N ATOM 254 CA ASN A 18 0.289 -3.645 5.218 1.00 0.00 C ATOM 255 C ASN A 18 -0.970 -3.996 4.426 1.00 0.00 C ATOM 256 O ASN A 18 -1.979 -4.384 4.982 1.00 0.00 O ATOM 257 CB ASN A 18 0.049 -2.364 6.019 1.00 0.00 C ATOM 258 CG ASN A 18 0.879 -2.399 7.303 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.604 -3.173 8.198 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.892 -1.586 7.433 1.00 0.00 N ATOM 0 H ASN A 18 1.721 -2.467 4.166 1.00 0.00 H new ATOM 0 HA ASN A 18 0.532 -4.457 5.904 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.321 -1.493 5.422 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.009 -2.267 6.261 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.452 -1.601 8.285 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.124 -0.936 6.682 1.00 0.00 H new ATOM 267 N TYR A 19 -0.919 -3.866 3.127 1.00 0.00 N ATOM 268 CA TYR A 19 -2.111 -4.191 2.298 1.00 0.00 C ATOM 269 C TYR A 19 -1.983 -5.612 1.747 1.00 0.00 C ATOM 270 O TYR A 19 -2.957 -6.214 1.341 1.00 0.00 O ATOM 271 CB TYR A 19 -2.216 -3.199 1.138 1.00 0.00 C ATOM 272 CG TYR A 19 -3.268 -2.136 1.483 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.110 -1.312 2.620 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.411 -1.971 0.675 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.076 -0.348 2.932 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.372 -1.004 0.995 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.203 -0.193 2.121 1.00 0.00 C ATOM 278 OH TYR A 19 -6.153 0.758 2.433 1.00 0.00 O ATOM 0 H TYR A 19 -0.102 -3.548 2.606 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.007 -4.123 2.914 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.250 -2.728 0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.493 -3.720 0.221 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.241 -1.426 3.251 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.547 -2.594 -0.196 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.950 0.278 3.803 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.245 -0.885 0.371 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.871 0.734 1.766 1.00 0.00 H new ATOM 288 N CYS A 20 -0.794 -6.159 1.732 1.00 0.00 N ATOM 289 CA CYS A 20 -0.632 -7.544 1.209 1.00 0.00 C ATOM 290 C CYS A 20 -1.745 -8.421 1.784 1.00 0.00 C ATOM 291 O CYS A 20 -1.718 -8.803 2.937 1.00 0.00 O ATOM 292 CB CYS A 20 0.725 -8.121 1.625 1.00 0.00 C ATOM 293 SG CYS A 20 0.750 -9.860 1.162 1.00 0.00 S ATOM 0 H CYS A 20 0.062 -5.710 2.056 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.686 -7.522 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.536 -7.583 1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.874 -8.010 2.699 1.00 0.00 H new ATOM 366 N GLN B 4 7.643 7.847 -4.302 1.00 0.00 N ATOM 367 CA GLN B 4 6.815 8.200 -5.489 1.00 0.00 C ATOM 368 C GLN B 4 5.329 8.038 -5.147 1.00 0.00 C ATOM 369 O GLN B 4 4.972 7.454 -4.141 1.00 0.00 O ATOM 370 CB GLN B 4 7.180 7.272 -6.651 1.00 0.00 C ATOM 371 CG GLN B 4 6.130 7.394 -7.754 1.00 0.00 C ATOM 372 CD GLN B 4 6.568 6.574 -8.970 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.742 6.320 -9.154 1.00 0.00 O ATOM 374 NE2 GLN B 4 5.667 6.147 -9.812 1.00 0.00 N ATOM 0 HA GLN B 4 7.006 9.235 -5.774 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.164 7.531 -7.042 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.237 6.241 -6.302 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.165 7.040 -7.392 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.002 8.439 -8.034 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.682 6.361 -9.657 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.948 5.599 -10.625 1.00 0.00 H new ATOM 383 N HIS B 5 4.462 8.553 -5.979 1.00 0.00 N ATOM 384 CA HIS B 5 2.999 8.432 -5.710 1.00 0.00 C ATOM 385 C HIS B 5 2.426 7.268 -6.525 1.00 0.00 C ATOM 386 O HIS B 5 2.668 7.153 -7.711 1.00 0.00 O ATOM 387 CB HIS B 5 2.295 9.726 -6.129 1.00 0.00 C ATOM 388 CG HIS B 5 2.611 10.822 -5.150 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.089 11.105 -3.917 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 3.562 11.781 -5.425 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 2.707 12.234 -3.423 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 3.590 12.608 -4.370 1.00 0.00 N flip ATOM 0 H HIS B 5 4.705 9.053 -6.834 1.00 0.00 H new ATOM 0 HA HIS B 5 2.841 8.253 -4.647 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.616 10.017 -7.129 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.218 9.566 -6.173 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.167 11.852 -6.317 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.522 12.718 -2.475 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.203 13.419 -4.294 1.00 0.00 H new ATOM 400 N LEU B 6 1.664 6.406 -5.906 1.00 0.00 N ATOM 401 CA LEU B 6 1.078 5.259 -6.656 1.00 0.00 C ATOM 402 C LEU B 6 -0.287 5.655 -7.220 1.00 0.00 C ATOM 403 O LEU B 6 -0.908 6.598 -6.770 1.00 0.00 O ATOM 404 CB LEU B 6 0.912 4.063 -5.719 1.00 0.00 C ATOM 405 CG LEU B 6 2.254 3.741 -5.062 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.095 2.522 -4.154 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.291 3.436 -6.145 1.00 0.00 C ATOM 0 H LEU B 6 1.423 6.447 -4.916 1.00 0.00 H new ATOM 0 HA LEU B 6 1.745 4.989 -7.475 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.166 4.286 -4.956 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.551 3.198 -6.276 1.00 0.00 H new ATOM 0 HG LEU B 6 2.585 4.595 -4.471 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.051 2.291 -3.685 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.355 2.737 -3.383 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.765 1.668 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.248 3.206 -5.678 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.961 2.581 -6.735 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.404 4.303 -6.795 1.00 0.00 H new ATOM 419 N CYS B 7 -0.757 4.938 -8.203 1.00 0.00 N ATOM 420 CA CYS B 7 -2.081 5.265 -8.801 1.00 0.00 C ATOM 421 C CYS B 7 -2.335 4.340 -9.994 1.00 0.00 C ATOM 422 O CYS B 7 -1.414 3.839 -10.611 1.00 0.00 O ATOM 423 CB CYS B 7 -2.085 6.721 -9.271 1.00 0.00 C ATOM 424 SG CYS B 7 -3.316 7.655 -8.325 1.00 0.00 S ATOM 0 H CYS B 7 -0.280 4.138 -8.619 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.865 5.126 -8.056 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.097 7.161 -9.137 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.314 6.770 -10.336 1.00 0.00 H new ATOM 429 N GLY B 8 -3.575 4.104 -10.321 1.00 0.00 N ATOM 430 CA GLY B 8 -3.883 3.207 -11.472 1.00 0.00 C ATOM 431 C GLY B 8 -3.115 1.894 -11.313 1.00 0.00 C ATOM 432 O GLY B 8 -3.220 1.221 -10.305 1.00 0.00 O ATOM 0 H GLY B 8 -4.388 4.492 -9.843 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.954 3.011 -11.518 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.607 3.691 -12.409 1.00 0.00 H new ATOM 436 N SER B 9 -2.343 1.523 -12.297 1.00 0.00 N ATOM 437 CA SER B 9 -1.572 0.252 -12.197 1.00 0.00 C ATOM 438 C SER B 9 -0.449 0.414 -11.171 1.00 0.00 C ATOM 439 O SER B 9 -0.254 -0.427 -10.316 1.00 0.00 O ATOM 440 CB SER B 9 -0.969 -0.089 -13.557 1.00 0.00 C ATOM 441 OG SER B 9 -1.946 0.110 -14.570 1.00 0.00 O ATOM 0 H SER B 9 -2.213 2.044 -13.164 1.00 0.00 H new ATOM 0 HA SER B 9 -2.239 -0.551 -11.883 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.098 0.538 -13.748 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.626 -1.123 -13.566 1.00 0.00 H new ATOM 0 HG SER B 9 -1.560 -0.107 -15.444 1.00 0.00 H new ATOM 447 N ASP B 10 0.289 1.490 -11.242 1.00 0.00 N ATOM 448 CA ASP B 10 1.393 1.695 -10.263 1.00 0.00 C ATOM 449 C ASP B 10 0.875 1.367 -8.864 1.00 0.00 C ATOM 450 O ASP B 10 1.618 0.977 -7.986 1.00 0.00 O ATOM 451 CB ASP B 10 1.857 3.152 -10.308 1.00 0.00 C ATOM 452 CG ASP B 10 1.985 3.604 -11.763 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.855 3.091 -12.448 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.210 4.455 -12.169 1.00 0.00 O ATOM 0 H ASP B 10 0.175 2.232 -11.933 1.00 0.00 H new ATOM 0 HA ASP B 10 2.233 1.046 -10.511 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.146 3.787 -9.780 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.815 3.255 -9.799 1.00 0.00 H new ATOM 459 N LEU B 11 -0.402 1.520 -8.659 1.00 0.00 N ATOM 460 CA LEU B 11 -0.992 1.217 -7.328 1.00 0.00 C ATOM 461 C LEU B 11 -1.117 -0.299 -7.170 1.00 0.00 C ATOM 462 O LEU B 11 -0.897 -0.841 -6.104 1.00 0.00 O ATOM 463 CB LEU B 11 -2.374 1.866 -7.241 1.00 0.00 C ATOM 464 CG LEU B 11 -2.897 1.812 -5.805 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.803 2.240 -4.830 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.079 2.767 -5.674 1.00 0.00 C ATOM 0 H LEU B 11 -1.067 1.844 -9.362 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.356 1.609 -6.534 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.318 2.902 -7.576 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.067 1.352 -7.907 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.204 0.792 -5.573 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.187 2.198 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.949 1.569 -4.924 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.491 3.259 -5.058 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.460 2.736 -4.653 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.756 3.781 -5.910 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.867 2.467 -6.365 1.00 0.00 H new ATOM 478 N VAL B 12 -1.454 -0.993 -8.225 1.00 0.00 N ATOM 479 CA VAL B 12 -1.573 -2.474 -8.125 1.00 0.00 C ATOM 480 C VAL B 12 -0.197 -3.091 -8.378 1.00 0.00 C ATOM 481 O VAL B 12 0.146 -4.118 -7.827 1.00 0.00 O ATOM 482 CB VAL B 12 -2.593 -2.990 -9.152 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.688 -1.946 -9.342 1.00 0.00 C ATOM 484 CG2 VAL B 12 -1.915 -3.243 -10.501 1.00 0.00 C ATOM 0 H VAL B 12 -1.651 -0.600 -9.145 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.922 -2.756 -7.131 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.017 -3.924 -8.783 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.414 -2.308 -10.070 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.188 -1.766 -8.390 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.246 -1.017 -9.702 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.652 -3.608 -11.216 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.481 -2.314 -10.870 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.128 -3.988 -10.379 1.00 0.00 H new ATOM 494 N GLU B 13 0.597 -2.457 -9.197 1.00 0.00 N ATOM 495 CA GLU B 13 1.957 -2.988 -9.476 1.00 0.00 C ATOM 496 C GLU B 13 2.729 -2.995 -8.168 1.00 0.00 C ATOM 497 O GLU B 13 3.479 -3.904 -7.871 1.00 0.00 O ATOM 498 CB GLU B 13 2.666 -2.093 -10.494 1.00 0.00 C ATOM 499 CG GLU B 13 3.466 -2.959 -11.468 1.00 0.00 C ATOM 500 CD GLU B 13 3.538 -2.262 -12.828 1.00 0.00 C ATOM 501 OE1 GLU B 13 2.798 -1.312 -13.025 1.00 0.00 O ATOM 502 OE2 GLU B 13 4.331 -2.690 -13.650 1.00 0.00 O ATOM 0 H GLU B 13 0.360 -1.593 -9.685 1.00 0.00 H new ATOM 0 HA GLU B 13 1.896 -3.995 -9.888 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.935 -1.495 -11.039 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.329 -1.396 -9.981 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.471 -3.128 -11.080 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.996 -3.937 -11.573 1.00 0.00 H new ATOM 509 N ALA B 14 2.516 -1.994 -7.369 1.00 0.00 N ATOM 510 CA ALA B 14 3.194 -1.937 -6.056 1.00 0.00 C ATOM 511 C ALA B 14 2.607 -3.052 -5.200 1.00 0.00 C ATOM 512 O ALA B 14 3.289 -3.971 -4.801 1.00 0.00 O ATOM 513 CB ALA B 14 2.926 -0.580 -5.398 1.00 0.00 C ATOM 0 H ALA B 14 1.897 -1.209 -7.572 1.00 0.00 H new ATOM 0 HA ALA B 14 4.272 -2.059 -6.166 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.426 -0.540 -4.430 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.308 0.216 -6.037 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.853 -0.449 -5.257 1.00 0.00 H new ATOM 519 N LEU B 15 1.331 -2.991 -4.949 1.00 0.00 N ATOM 520 CA LEU B 15 0.677 -4.061 -4.147 1.00 0.00 C ATOM 521 C LEU B 15 1.020 -5.417 -4.764 1.00 0.00 C ATOM 522 O LEU B 15 1.034 -6.437 -4.099 1.00 0.00 O ATOM 523 CB LEU B 15 -0.840 -3.858 -4.180 1.00 0.00 C ATOM 524 CG LEU B 15 -1.268 -2.987 -3.000 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.746 -1.628 -3.516 1.00 0.00 C ATOM 526 CD2 LEU B 15 -2.409 -3.675 -2.251 1.00 0.00 C ATOM 0 H LEU B 15 0.711 -2.245 -5.265 1.00 0.00 H new ATOM 0 HA LEU B 15 1.027 -4.023 -3.115 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.133 -3.386 -5.118 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.347 -4.822 -4.136 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.422 -2.844 -2.327 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.051 -1.006 -2.674 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.935 -1.137 -4.054 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.593 -1.771 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.717 -3.056 -1.408 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.254 -3.816 -2.925 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.071 -4.644 -1.885 1.00 0.00 H new ATOM 538 N TYR B 16 1.292 -5.433 -6.038 1.00 0.00 N ATOM 539 CA TYR B 16 1.627 -6.712 -6.716 1.00 0.00 C ATOM 540 C TYR B 16 2.986 -7.228 -6.227 1.00 0.00 C ATOM 541 O TYR B 16 3.252 -8.413 -6.264 1.00 0.00 O ATOM 542 CB TYR B 16 1.675 -6.481 -8.229 1.00 0.00 C ATOM 543 CG TYR B 16 0.460 -7.156 -8.882 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.172 -8.516 -8.624 1.00 0.00 C ATOM 545 CD2 TYR B 16 -0.386 -6.430 -9.743 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.938 -9.127 -9.222 1.00 0.00 C ATOM 547 CE2 TYR B 16 -1.494 -7.051 -10.335 1.00 0.00 C ATOM 548 CZ TYR B 16 -1.768 -8.395 -10.075 1.00 0.00 C ATOM 549 OH TYR B 16 -2.860 -9.002 -10.661 1.00 0.00 O ATOM 0 H TYR B 16 1.296 -4.610 -6.641 1.00 0.00 H new ATOM 0 HA TYR B 16 0.865 -7.455 -6.482 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.673 -5.413 -8.446 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.598 -6.888 -8.642 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.810 -9.086 -7.964 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.180 -5.390 -9.948 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.153 -10.167 -9.023 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.138 -6.488 -10.994 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.332 -8.353 -11.224 1.00 0.00 H new ATOM 559 N LEU B 17 3.852 -6.358 -5.774 1.00 0.00 N ATOM 560 CA LEU B 17 5.183 -6.833 -5.298 1.00 0.00 C ATOM 561 C LEU B 17 5.253 -6.793 -3.761 1.00 0.00 C ATOM 562 O LEU B 17 6.150 -7.358 -3.166 1.00 0.00 O ATOM 563 CB LEU B 17 6.297 -5.988 -5.948 1.00 0.00 C ATOM 564 CG LEU B 17 6.862 -4.950 -4.977 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.164 -4.393 -5.548 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.850 -3.821 -4.811 1.00 0.00 C ATOM 0 H LEU B 17 3.697 -5.352 -5.714 1.00 0.00 H new ATOM 0 HA LEU B 17 5.328 -7.871 -5.598 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.099 -6.643 -6.287 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.903 -5.484 -6.830 1.00 0.00 H new ATOM 0 HG LEU B 17 7.056 -5.409 -4.008 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.574 -3.652 -4.862 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.881 -5.204 -5.677 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.967 -3.925 -6.513 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.245 -3.077 -4.120 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.663 -3.355 -5.778 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.917 -4.224 -4.416 1.00 0.00 H new ATOM 578 N VAL B 18 4.318 -6.151 -3.109 1.00 0.00 N ATOM 579 CA VAL B 18 4.358 -6.115 -1.614 1.00 0.00 C ATOM 580 C VAL B 18 4.051 -7.507 -1.085 1.00 0.00 C ATOM 581 O VAL B 18 4.700 -8.013 -0.191 1.00 0.00 O ATOM 582 CB VAL B 18 3.307 -5.142 -1.069 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.356 -3.841 -1.861 1.00 0.00 C ATOM 584 CG2 VAL B 18 1.913 -5.775 -1.188 1.00 0.00 C ATOM 0 H VAL B 18 3.537 -5.655 -3.539 1.00 0.00 H new ATOM 0 HA VAL B 18 5.347 -5.786 -1.294 1.00 0.00 H new ATOM 0 HB VAL B 18 3.516 -4.929 -0.021 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.608 -3.150 -1.472 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.346 -3.395 -1.767 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.149 -4.046 -2.911 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.165 -5.083 -0.800 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.700 -5.991 -2.235 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.883 -6.701 -0.613 1.00 0.00 H new ATOM 594 N CYS B 19 3.057 -8.120 -1.644 1.00 0.00 N ATOM 595 CA CYS B 19 2.673 -9.479 -1.206 1.00 0.00 C ATOM 596 C CYS B 19 3.742 -10.471 -1.652 1.00 0.00 C ATOM 597 O CYS B 19 4.368 -11.136 -0.851 1.00 0.00 O ATOM 598 CB CYS B 19 1.330 -9.842 -1.849 1.00 0.00 C ATOM 599 SG CYS B 19 -0.057 -9.779 -0.681 1.00 0.00 S ATOM 0 H CYS B 19 2.487 -7.732 -2.396 1.00 0.00 H new ATOM 0 HA CYS B 19 2.582 -9.513 -0.120 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.133 -9.159 -2.675 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.396 -10.844 -2.273 1.00 0.00 H new ATOM 604 N GLY B 20 3.957 -10.562 -2.928 1.00 0.00 N ATOM 605 CA GLY B 20 4.993 -11.499 -3.449 1.00 0.00 C ATOM 606 C GLY B 20 4.329 -12.726 -4.080 1.00 0.00 C ATOM 607 O GLY B 20 4.351 -13.808 -3.528 1.00 0.00 O ATOM 0 H GLY B 20 3.460 -10.027 -3.640 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.613 -10.992 -4.188 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.653 -11.810 -2.639 1.00 0.00 H new ATOM 626 N ARG B 22 1.611 -14.026 -4.011 1.00 0.00 N ATOM 627 CA ARG B 22 0.286 -14.268 -3.373 1.00 0.00 C ATOM 628 C ARG B 22 -0.778 -13.428 -4.074 1.00 0.00 C ATOM 629 O ARG B 22 -1.479 -13.892 -4.951 1.00 0.00 O ATOM 630 CB ARG B 22 0.351 -13.874 -1.896 1.00 0.00 C ATOM 631 CG ARG B 22 0.314 -15.135 -1.028 1.00 0.00 C ATOM 632 CD ARG B 22 -0.592 -14.896 0.181 1.00 0.00 C ATOM 633 NE ARG B 22 -1.844 -15.689 0.028 1.00 0.00 N ATOM 634 CZ ARG B 22 -1.823 -16.982 0.199 1.00 0.00 C ATOM 635 NH1 ARG B 22 -1.335 -17.486 1.300 1.00 0.00 N ATOM 636 NH2 ARG B 22 -2.289 -17.771 -0.728 1.00 0.00 N ATOM 0 HA ARG B 22 0.031 -15.324 -3.458 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.263 -13.311 -1.699 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.486 -13.223 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.054 -15.980 -1.610 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.320 -15.391 -0.697 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.077 -15.183 1.098 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.829 -13.836 0.267 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.718 -15.221 -0.211 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.971 -16.869 2.026 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.318 -18.497 1.435 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.671 -17.377 -1.588 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.272 -18.782 -0.593 1.00 0.00 H new ATOM 650 N GLY B 23 -0.899 -12.195 -3.687 1.00 0.00 N ATOM 651 CA GLY B 23 -1.913 -11.303 -4.317 1.00 0.00 C ATOM 652 C GLY B 23 -1.875 -9.940 -3.628 1.00 0.00 C ATOM 653 O GLY B 23 -0.825 -9.447 -3.277 1.00 0.00 O ATOM 0 H GLY B 23 -0.337 -11.760 -2.956 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.707 -11.192 -5.382 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.907 -11.742 -4.229 1.00 0.00 H new ATOM 657 N PHE B 24 -3.008 -9.326 -3.430 1.00 0.00 N ATOM 658 CA PHE B 24 -3.026 -8.000 -2.759 1.00 0.00 C ATOM 659 C PHE B 24 -4.458 -7.471 -2.717 1.00 0.00 C ATOM 660 O PHE B 24 -5.401 -8.176 -3.016 1.00 0.00 O ATOM 661 CB PHE B 24 -2.137 -7.022 -3.525 1.00 0.00 C ATOM 662 CG PHE B 24 -2.661 -6.848 -4.931 1.00 0.00 C ATOM 663 CD1 PHE B 24 -2.449 -7.849 -5.889 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.359 -5.683 -5.280 1.00 0.00 C ATOM 665 CE1 PHE B 24 -2.934 -7.687 -7.193 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.844 -5.522 -6.585 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.632 -6.524 -7.541 1.00 0.00 C ATOM 0 H PHE B 24 -3.922 -9.687 -3.705 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.648 -8.104 -1.742 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.115 -6.060 -3.014 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.112 -7.392 -3.552 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.911 -8.746 -5.621 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.523 -4.910 -4.544 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.770 -8.459 -7.930 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.382 -4.625 -6.854 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.007 -6.399 -8.546 1.00 0.00 H new ATOM 677 N PHE B 25 -4.630 -6.236 -2.339 1.00 0.00 N ATOM 678 CA PHE B 25 -6.004 -5.664 -2.267 1.00 0.00 C ATOM 679 C PHE B 25 -6.000 -4.222 -2.779 1.00 0.00 C ATOM 680 O PHE B 25 -6.315 -3.299 -2.055 1.00 0.00 O ATOM 681 CB PHE B 25 -6.484 -5.684 -0.813 1.00 0.00 C ATOM 682 CG PHE B 25 -7.859 -6.361 -0.743 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.035 -7.681 -1.217 1.00 0.00 C ATOM 684 CD2 PHE B 25 -8.969 -5.676 -0.205 1.00 0.00 C ATOM 685 CE1 PHE B 25 -9.293 -8.293 -1.149 1.00 0.00 C ATOM 686 CE2 PHE B 25 -10.222 -6.298 -0.143 1.00 0.00 C ATOM 687 CZ PHE B 25 -10.383 -7.604 -0.613 1.00 0.00 C ATOM 0 H PHE B 25 -3.879 -5.597 -2.077 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.673 -6.261 -2.887 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.769 -6.221 -0.189 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.546 -4.668 -0.424 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.196 -8.220 -1.633 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.852 -4.667 0.161 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.421 -9.302 -1.513 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.067 -5.767 0.269 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.351 -8.081 -0.562 1.00 0.00 H new ATOM 697 N TYR B 26 -5.657 -4.016 -4.022 1.00 0.00 N ATOM 698 CA TYR B 26 -5.651 -2.629 -4.567 1.00 0.00 C ATOM 699 C TYR B 26 -6.997 -1.975 -4.252 1.00 0.00 C ATOM 700 O TYR B 26 -7.066 -0.887 -3.717 1.00 0.00 O ATOM 701 CB TYR B 26 -5.418 -2.679 -6.089 1.00 0.00 C ATOM 702 CG TYR B 26 -6.024 -1.435 -6.763 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.980 -0.175 -6.124 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.638 -1.538 -8.028 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.538 0.949 -6.745 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.192 -0.405 -8.639 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.142 0.834 -7.999 1.00 0.00 C ATOM 708 OH TYR B 26 -7.690 1.946 -8.604 1.00 0.00 O ATOM 0 H TYR B 26 -5.382 -4.745 -4.681 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.851 -2.044 -4.113 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.350 -2.731 -6.299 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.868 -3.581 -6.503 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.515 -0.079 -5.154 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.682 -2.494 -8.528 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.501 1.909 -6.252 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.659 -0.491 -9.609 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.069 1.693 -9.472 1.00 0.00 H new