USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 286 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 NoAdj-H: A 27 HIS HE2 : A 27 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 161:sc= -0.0274 (180deg=-0.323) USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0518) USER MOD Single : A 9 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.312) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0936 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0389 USER MOD Single : A 17 SER OG : rot -18:sc= 1.23 USER MOD Single : A 19 ASN : amide:sc= -0.183 K(o=-0.18,f=-2.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -0.0754 (180deg=-0.398) USER MOD Single : A 23 THR OG1 : rot 180:sc= -1.03 USER MOD Single : A 24 TYR OH : rot 49:sc= 0.00657 USER MOD Single : A 28 LYS NZ :NH3+ -155:sc= -0.0857 (180deg=-0.915) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.321 X(o=-0.32,f=-0.29) USER MOD Single : A 35 LYS NZ :NH3+ 147:sc= 0.245 (180deg=-1.26!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.681 12.611 -19.234 1.00 0.00 N ATOM 2 CA GLY A 1 -11.692 11.787 -18.484 1.00 0.00 C ATOM 3 C GLY A 1 -11.936 10.299 -18.643 1.00 0.00 C ATOM 4 O GLY A 1 -13.000 9.796 -18.282 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.471 13.620 -19.093 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.624 12.384 -20.247 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.639 12.405 -18.886 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.687 12.026 -18.831 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.734 12.048 -17.427 1.00 0.00 H new ATOM 10 N SER A 2 -10.949 9.594 -19.186 1.00 0.00 N ATOM 11 CA SER A 2 -11.062 8.155 -19.392 1.00 0.00 C ATOM 12 C SER A 2 -9.744 7.572 -19.893 1.00 0.00 C ATOM 13 O SER A 2 -8.717 8.251 -19.903 1.00 0.00 O ATOM 14 CB SER A 2 -12.180 7.847 -20.389 1.00 0.00 C ATOM 15 OG SER A 2 -11.793 8.183 -21.710 1.00 0.00 O ATOM 0 H SER A 2 -10.062 9.996 -19.491 1.00 0.00 H new ATOM 0 HA SER A 2 -11.302 7.694 -18.434 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.434 6.788 -20.339 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.077 8.403 -20.117 1.00 0.00 H new ATOM 0 HG SER A 2 -12.524 7.975 -22.328 1.00 0.00 H new ATOM 21 N ALA A 3 -9.781 6.310 -20.309 1.00 0.00 N ATOM 22 CA ALA A 3 -8.590 5.637 -20.811 1.00 0.00 C ATOM 23 C ALA A 3 -7.502 5.577 -19.745 1.00 0.00 C ATOM 24 O ALA A 3 -6.316 5.710 -20.047 1.00 0.00 O ATOM 25 CB ALA A 3 -8.074 6.340 -22.058 1.00 0.00 C ATOM 0 H ALA A 3 -10.623 5.734 -20.308 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.862 4.614 -21.070 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.184 5.827 -22.423 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.844 6.324 -22.829 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.824 7.373 -21.816 1.00 0.00 H new ATOM 31 N ALA A 4 -7.912 5.377 -18.498 1.00 0.00 N ATOM 32 CA ALA A 4 -6.972 5.301 -17.386 1.00 0.00 C ATOM 33 C ALA A 4 -7.681 4.913 -16.093 1.00 0.00 C ATOM 34 O ALA A 4 -8.409 5.717 -15.509 1.00 0.00 O ATOM 35 CB ALA A 4 -6.247 6.628 -17.216 1.00 0.00 C ATOM 0 H ALA A 4 -8.890 5.264 -18.231 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.240 4.526 -17.614 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.548 6.557 -16.382 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.700 6.863 -18.129 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.973 7.416 -17.015 1.00 0.00 H new ATOM 41 N GLU A 5 -7.468 3.674 -15.655 1.00 0.00 N ATOM 42 CA GLU A 5 -8.084 3.166 -14.437 1.00 0.00 C ATOM 43 C GLU A 5 -8.020 4.189 -13.305 1.00 0.00 C ATOM 44 O GLU A 5 -7.014 4.291 -12.603 1.00 0.00 O ATOM 45 CB GLU A 5 -7.400 1.868 -14.003 1.00 0.00 C ATOM 46 CG GLU A 5 -8.014 0.621 -14.617 1.00 0.00 C ATOM 47 CD GLU A 5 -8.947 -0.101 -13.665 1.00 0.00 C ATOM 48 OE1 GLU A 5 -8.459 -0.936 -12.875 1.00 0.00 O ATOM 49 OE2 GLU A 5 -10.166 0.170 -13.708 1.00 0.00 O ATOM 0 H GLU A 5 -6.868 3.001 -16.132 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.134 2.970 -14.654 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.345 1.915 -14.274 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.446 1.788 -12.917 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.563 0.897 -15.518 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.218 -0.058 -14.924 1.00 0.00 H new ATOM 56 N VAL A 6 -9.100 4.944 -13.136 1.00 0.00 N ATOM 57 CA VAL A 6 -9.167 5.958 -12.091 1.00 0.00 C ATOM 58 C VAL A 6 -9.371 5.323 -10.721 1.00 0.00 C ATOM 59 O VAL A 6 -9.809 4.177 -10.613 1.00 0.00 O ATOM 60 CB VAL A 6 -10.306 6.962 -12.358 1.00 0.00 C ATOM 61 CG1 VAL A 6 -11.647 6.247 -12.427 1.00 0.00 C ATOM 62 CG2 VAL A 6 -10.330 8.052 -11.296 1.00 0.00 C ATOM 0 H VAL A 6 -9.941 4.873 -13.709 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.215 6.489 -12.101 1.00 0.00 H new ATOM 0 HB VAL A 6 -10.121 7.435 -13.322 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -12.437 6.973 -12.616 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.627 5.514 -13.233 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -11.838 5.741 -11.481 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -11.142 8.748 -11.507 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -10.483 7.601 -10.315 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -9.381 8.589 -11.304 1.00 0.00 H new ATOM 72 N MET A 7 -9.047 6.076 -9.676 1.00 0.00 N ATOM 73 CA MET A 7 -9.192 5.593 -8.308 1.00 0.00 C ATOM 74 C MET A 7 -8.298 4.383 -8.060 1.00 0.00 C ATOM 75 O MET A 7 -8.780 3.258 -7.923 1.00 0.00 O ATOM 76 CB MET A 7 -10.653 5.232 -8.023 1.00 0.00 C ATOM 77 CG MET A 7 -11.071 5.484 -6.584 1.00 0.00 C ATOM 78 SD MET A 7 -12.544 4.555 -6.117 1.00 0.00 S ATOM 79 CE MET A 7 -11.874 2.898 -5.998 1.00 0.00 C ATOM 0 H MET A 7 -8.681 7.025 -9.750 1.00 0.00 H new ATOM 0 HA MET A 7 -8.885 6.392 -7.633 1.00 0.00 H new ATOM 0 HB2 MET A 7 -11.297 5.809 -8.686 1.00 0.00 H new ATOM 0 HB3 MET A 7 -10.812 4.180 -8.260 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.250 5.215 -5.919 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.258 6.549 -6.445 1.00 0.00 H new ATOM 0 HE1 MET A 7 -12.546 2.275 -5.407 1.00 0.00 H new ATOM 0 HE2 MET A 7 -11.772 2.474 -6.997 1.00 0.00 H new ATOM 0 HE3 MET A 7 -10.896 2.934 -5.517 1.00 0.00 H new ATOM 89 N LYS A 8 -6.992 4.622 -8.000 1.00 0.00 N ATOM 90 CA LYS A 8 -6.030 3.553 -7.764 1.00 0.00 C ATOM 91 C LYS A 8 -5.693 3.449 -6.281 1.00 0.00 C ATOM 92 O LYS A 8 -4.525 3.372 -5.899 1.00 0.00 O ATOM 93 CB LYS A 8 -4.757 3.791 -8.578 1.00 0.00 C ATOM 94 CG LYS A 8 -5.022 4.114 -10.040 1.00 0.00 C ATOM 95 CD LYS A 8 -5.024 5.614 -10.288 1.00 0.00 C ATOM 96 CE LYS A 8 -4.401 5.957 -11.631 1.00 0.00 C ATOM 97 NZ LYS A 8 -2.921 5.798 -11.615 1.00 0.00 N ATOM 0 H LYS A 8 -6.576 5.547 -8.112 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.480 2.613 -8.083 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.196 4.611 -8.129 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.127 2.904 -8.519 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.261 3.642 -10.662 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.982 3.694 -10.338 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.047 5.988 -10.254 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.474 6.116 -9.492 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.826 5.315 -12.403 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.653 6.984 -11.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.518 6.215 -12.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.529 6.281 -10.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.681 4.787 -11.574 1.00 0.00 H new ATOM 111 N LYS A 9 -6.729 3.448 -5.451 1.00 0.00 N ATOM 112 CA LYS A 9 -6.554 3.353 -4.005 1.00 0.00 C ATOM 113 C LYS A 9 -7.352 2.184 -3.436 1.00 0.00 C ATOM 114 O LYS A 9 -8.078 2.334 -2.453 1.00 0.00 O ATOM 115 CB LYS A 9 -6.984 4.659 -3.331 1.00 0.00 C ATOM 116 CG LYS A 9 -8.250 5.262 -3.918 1.00 0.00 C ATOM 117 CD LYS A 9 -7.934 6.400 -4.875 1.00 0.00 C ATOM 118 CE LYS A 9 -8.986 7.495 -4.807 1.00 0.00 C ATOM 119 NZ LYS A 9 -8.740 8.566 -5.811 1.00 0.00 N ATOM 0 H LYS A 9 -7.701 3.512 -5.754 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.497 3.180 -3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.139 4.475 -2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.174 5.384 -3.414 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.813 4.490 -4.443 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.887 5.629 -3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.957 6.818 -4.634 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.874 6.015 -5.893 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.972 7.061 -4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.993 7.930 -3.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.129 9.465 -5.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.717 8.668 -5.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.202 8.314 -6.708 1.00 0.00 H new ATOM 133 N TYR A 10 -7.213 1.021 -4.061 1.00 0.00 N ATOM 134 CA TYR A 10 -7.921 -0.175 -3.619 1.00 0.00 C ATOM 135 C TYR A 10 -7.324 -1.427 -4.253 1.00 0.00 C ATOM 136 O TYR A 10 -7.490 -1.669 -5.449 1.00 0.00 O ATOM 137 CB TYR A 10 -9.407 -0.070 -3.969 1.00 0.00 C ATOM 138 CG TYR A 10 -10.222 -1.264 -3.522 1.00 0.00 C ATOM 139 CD1 TYR A 10 -10.413 -1.534 -2.174 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.799 -2.121 -4.452 1.00 0.00 C ATOM 141 CE1 TYR A 10 -11.157 -2.624 -1.762 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.544 -3.213 -4.048 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.720 -3.460 -2.703 1.00 0.00 C ATOM 144 OH TYR A 10 -12.461 -4.546 -2.297 1.00 0.00 O ATOM 0 H TYR A 10 -6.616 0.880 -4.876 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.813 -0.252 -2.537 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.816 0.830 -3.511 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.510 0.046 -5.048 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.973 -0.882 -1.434 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.663 -1.931 -5.506 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.296 -2.820 -0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.986 -3.870 -4.783 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.788 -5.031 -3.083 1.00 0.00 H new ATOM 154 N CYS A 11 -6.633 -2.224 -3.444 1.00 0.00 N ATOM 155 CA CYS A 11 -6.018 -3.454 -3.928 1.00 0.00 C ATOM 156 C CYS A 11 -7.024 -4.600 -3.912 1.00 0.00 C ATOM 157 O CYS A 11 -7.148 -5.317 -2.921 1.00 0.00 O ATOM 158 CB CYS A 11 -4.801 -3.814 -3.070 1.00 0.00 C ATOM 159 SG CYS A 11 -3.683 -5.031 -3.839 1.00 0.00 S ATOM 0 H CYS A 11 -6.485 -2.040 -2.452 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.691 -3.292 -4.955 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.239 -2.905 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.147 -4.208 -2.114 1.00 0.00 H new ATOM 164 N SER A 12 -7.747 -4.760 -5.018 1.00 0.00 N ATOM 165 CA SER A 12 -8.752 -5.813 -5.135 1.00 0.00 C ATOM 166 C SER A 12 -8.181 -7.174 -4.742 1.00 0.00 C ATOM 167 O SER A 12 -8.840 -7.958 -4.059 1.00 0.00 O ATOM 168 CB SER A 12 -9.293 -5.871 -6.565 1.00 0.00 C ATOM 169 OG SER A 12 -8.396 -6.554 -7.423 1.00 0.00 O ATOM 0 H SER A 12 -7.655 -4.173 -5.847 1.00 0.00 H new ATOM 0 HA SER A 12 -9.565 -5.574 -4.450 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.260 -6.373 -6.571 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.457 -4.859 -6.936 1.00 0.00 H new ATOM 0 HG SER A 12 -8.766 -6.579 -8.330 1.00 0.00 H new ATOM 175 N THR A 13 -6.958 -7.448 -5.179 1.00 0.00 N ATOM 176 CA THR A 13 -6.303 -8.715 -4.874 1.00 0.00 C ATOM 177 C THR A 13 -6.209 -8.933 -3.367 1.00 0.00 C ATOM 178 O THR A 13 -6.339 -10.058 -2.884 1.00 0.00 O ATOM 179 CB THR A 13 -4.905 -8.753 -5.494 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.877 -8.029 -6.711 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.416 -10.155 -5.782 1.00 0.00 C ATOM 0 H THR A 13 -6.399 -6.810 -5.746 1.00 0.00 H new ATOM 0 HA THR A 13 -6.905 -9.517 -5.301 1.00 0.00 H new ATOM 0 HB THR A 13 -4.247 -8.302 -4.751 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.974 -8.063 -7.091 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.419 -10.110 -6.220 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.379 -10.725 -4.854 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.097 -10.642 -6.480 1.00 0.00 H new ATOM 189 N CYS A 14 -5.978 -7.852 -2.630 1.00 0.00 N ATOM 190 CA CYS A 14 -5.862 -7.920 -1.182 1.00 0.00 C ATOM 191 C CYS A 14 -7.204 -7.655 -0.506 1.00 0.00 C ATOM 192 O CYS A 14 -7.428 -8.066 0.633 1.00 0.00 O ATOM 193 CB CYS A 14 -4.829 -6.905 -0.701 1.00 0.00 C ATOM 194 SG CYS A 14 -3.101 -7.408 -0.979 1.00 0.00 S ATOM 0 H CYS A 14 -5.867 -6.915 -3.016 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.541 -8.926 -0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.005 -5.956 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.977 -6.730 0.365 1.00 0.00 H new ATOM 199 N ASP A 15 -8.094 -6.960 -1.212 1.00 0.00 N ATOM 200 CA ASP A 15 -9.414 -6.633 -0.681 1.00 0.00 C ATOM 201 C ASP A 15 -9.317 -5.528 0.367 1.00 0.00 C ATOM 202 O ASP A 15 -9.980 -5.580 1.403 1.00 0.00 O ATOM 203 CB ASP A 15 -10.077 -7.873 -0.075 1.00 0.00 C ATOM 204 CG ASP A 15 -11.582 -7.731 0.034 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.052 -7.138 1.027 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.291 -8.211 -0.876 1.00 0.00 O ATOM 0 H ASP A 15 -7.923 -6.612 -2.156 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.029 -6.277 -1.508 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.841 -8.743 -0.687 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.660 -8.057 0.915 1.00 0.00 H new ATOM 211 N ILE A 16 -8.484 -4.528 0.089 1.00 0.00 N ATOM 212 CA ILE A 16 -8.299 -3.410 1.007 1.00 0.00 C ATOM 213 C ILE A 16 -8.223 -2.087 0.249 1.00 0.00 C ATOM 214 O ILE A 16 -8.011 -2.067 -0.964 1.00 0.00 O ATOM 215 CB ILE A 16 -7.018 -3.575 1.852 1.00 0.00 C ATOM 216 CG1 ILE A 16 -6.830 -5.037 2.265 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.074 -2.677 3.079 1.00 0.00 C ATOM 218 CD1 ILE A 16 -7.907 -5.545 3.199 1.00 0.00 C ATOM 0 H ILE A 16 -7.928 -4.470 -0.764 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.163 -3.402 1.671 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.163 -3.279 1.244 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.813 -5.659 1.370 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -5.859 -5.148 2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.164 -2.804 3.665 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.161 -1.637 2.765 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.938 -2.946 3.687 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.709 -6.587 3.449 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.910 -4.947 4.110 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.878 -5.467 2.711 1.00 0.00 H new ATOM 230 N SER A 17 -8.396 -0.986 0.973 1.00 0.00 N ATOM 231 CA SER A 17 -8.348 0.342 0.372 1.00 0.00 C ATOM 232 C SER A 17 -7.443 1.269 1.177 1.00 0.00 C ATOM 233 O SER A 17 -7.266 1.086 2.382 1.00 0.00 O ATOM 234 CB SER A 17 -9.755 0.935 0.284 1.00 0.00 C ATOM 235 OG SER A 17 -9.884 1.781 -0.846 1.00 0.00 O ATOM 0 H SER A 17 -8.571 -0.987 1.978 1.00 0.00 H new ATOM 0 HA SER A 17 -7.938 0.245 -0.633 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.489 0.131 0.225 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.972 1.499 1.191 1.00 0.00 H new ATOM 0 HG SER A 17 -8.994 2.041 -1.163 1.00 0.00 H new ATOM 241 N PHE A 18 -6.871 2.264 0.505 1.00 0.00 N ATOM 242 CA PHE A 18 -5.985 3.218 1.160 1.00 0.00 C ATOM 243 C PHE A 18 -6.217 4.630 0.632 1.00 0.00 C ATOM 244 O PHE A 18 -5.893 4.936 -0.516 1.00 0.00 O ATOM 245 CB PHE A 18 -4.525 2.815 0.947 1.00 0.00 C ATOM 246 CG PHE A 18 -4.266 1.353 1.178 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.459 0.433 0.160 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.830 0.899 2.412 1.00 0.00 C ATOM 249 CE1 PHE A 18 -4.223 -0.913 0.369 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.592 -0.445 2.628 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.789 -1.352 1.605 1.00 0.00 C ATOM 0 H PHE A 18 -7.006 2.430 -0.492 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.207 3.209 2.227 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.231 3.071 -0.071 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.894 3.398 1.618 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.798 0.771 -0.808 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.674 1.604 3.215 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.378 -1.620 -0.433 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.253 -0.786 3.595 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.604 -2.403 1.771 1.00 0.00 H new ATOM 261 N ASN A 19 -6.781 5.487 1.477 1.00 0.00 N ATOM 262 CA ASN A 19 -7.060 6.868 1.096 1.00 0.00 C ATOM 263 C ASN A 19 -5.786 7.584 0.655 1.00 0.00 C ATOM 264 O ASN A 19 -5.804 8.373 -0.290 1.00 0.00 O ATOM 265 CB ASN A 19 -7.702 7.621 2.263 1.00 0.00 C ATOM 266 CG ASN A 19 -9.216 7.532 2.245 1.00 0.00 C ATOM 267 OD1 ASN A 19 -9.804 6.951 1.333 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.855 8.110 3.256 1.00 0.00 N ATOM 0 H ASN A 19 -7.054 5.250 2.431 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.753 6.851 0.255 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.328 7.216 3.203 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.402 8.668 2.225 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.874 8.083 3.298 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.327 8.581 3.991 1.00 0.00 H new ATOM 275 N TYR A 20 -4.685 7.306 1.344 1.00 0.00 N ATOM 276 CA TYR A 20 -3.405 7.926 1.020 1.00 0.00 C ATOM 277 C TYR A 20 -2.691 7.156 -0.087 1.00 0.00 C ATOM 278 O TYR A 20 -2.485 5.948 0.016 1.00 0.00 O ATOM 279 CB TYR A 20 -2.517 7.992 2.264 1.00 0.00 C ATOM 280 CG TYR A 20 -3.240 8.477 3.500 1.00 0.00 C ATOM 281 CD1 TYR A 20 -4.066 9.593 3.452 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.096 7.819 4.715 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.728 10.040 4.579 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.755 8.260 5.848 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.570 9.371 5.774 1.00 0.00 C ATOM 286 OH TYR A 20 -5.227 9.812 6.900 1.00 0.00 O ATOM 0 H TYR A 20 -4.653 6.656 2.130 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.600 8.938 0.666 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.106 7.002 2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.674 8.653 2.064 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.193 10.120 2.518 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.459 6.949 4.776 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.366 10.909 4.524 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.632 7.738 6.785 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.008 9.228 7.656 1.00 0.00 H new ATOM 296 N VAL A 21 -2.318 7.867 -1.146 1.00 0.00 N ATOM 297 CA VAL A 21 -1.627 7.253 -2.273 1.00 0.00 C ATOM 298 C VAL A 21 -0.299 6.645 -1.837 1.00 0.00 C ATOM 299 O VAL A 21 0.098 5.586 -2.323 1.00 0.00 O ATOM 300 CB VAL A 21 -1.369 8.272 -3.399 1.00 0.00 C ATOM 301 CG1 VAL A 21 -0.831 7.576 -4.639 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.637 9.047 -3.720 1.00 0.00 C ATOM 0 H VAL A 21 -2.483 8.869 -1.247 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.278 6.465 -2.651 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.616 8.981 -3.055 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.655 8.313 -5.423 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.106 7.074 -4.397 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.557 6.842 -4.988 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.434 9.762 -4.518 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.415 8.355 -4.042 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.972 9.581 -2.831 1.00 0.00 H new ATOM 312 N LYS A 22 0.383 7.320 -0.917 1.00 0.00 N ATOM 313 CA LYS A 22 1.667 6.842 -0.414 1.00 0.00 C ATOM 314 C LYS A 22 1.540 5.422 0.127 1.00 0.00 C ATOM 315 O LYS A 22 2.448 4.604 -0.025 1.00 0.00 O ATOM 316 CB LYS A 22 2.190 7.773 0.682 1.00 0.00 C ATOM 317 CG LYS A 22 2.280 9.228 0.250 1.00 0.00 C ATOM 318 CD LYS A 22 3.680 9.581 -0.228 1.00 0.00 C ATOM 319 CE LYS A 22 4.509 10.201 0.884 1.00 0.00 C ATOM 320 NZ LYS A 22 3.993 11.541 1.281 1.00 0.00 N ATOM 0 H LYS A 22 0.069 8.199 -0.505 1.00 0.00 H new ATOM 0 HA LYS A 22 2.375 6.837 -1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.537 7.700 1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.177 7.434 0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.563 9.417 -0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.005 9.874 1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.177 8.683 -0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.615 10.276 -1.065 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.506 9.540 1.751 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.545 10.293 0.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.756 12.088 1.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.653 12.046 0.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.210 11.426 1.955 1.00 0.00 H new ATOM 334 N THR A 23 0.405 5.137 0.754 1.00 0.00 N ATOM 335 CA THR A 23 0.152 3.815 1.313 1.00 0.00 C ATOM 336 C THR A 23 0.085 2.769 0.208 1.00 0.00 C ATOM 337 O THR A 23 0.714 1.715 0.297 1.00 0.00 O ATOM 338 CB THR A 23 -1.155 3.816 2.102 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.263 4.986 2.894 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.302 2.624 3.021 1.00 0.00 C ATOM 0 H THR A 23 -0.355 5.804 0.888 1.00 0.00 H new ATOM 0 HA THR A 23 0.974 3.565 1.983 1.00 0.00 H new ATOM 0 HB THR A 23 -1.944 3.773 1.351 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.108 4.968 3.390 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.252 2.688 3.551 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.275 1.706 2.434 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.485 2.617 3.742 1.00 0.00 H new ATOM 348 N TYR A 24 -0.680 3.070 -0.837 1.00 0.00 N ATOM 349 CA TYR A 24 -0.826 2.157 -1.963 1.00 0.00 C ATOM 350 C TYR A 24 0.520 1.911 -2.628 1.00 0.00 C ATOM 351 O TYR A 24 0.785 0.821 -3.135 1.00 0.00 O ATOM 352 CB TYR A 24 -1.819 2.722 -2.981 1.00 0.00 C ATOM 353 CG TYR A 24 -2.473 1.665 -3.842 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.246 0.660 -3.274 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.315 1.671 -5.222 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.845 -0.308 -4.059 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.911 0.706 -6.013 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.675 -0.280 -5.426 1.00 0.00 C ATOM 359 OH TYR A 24 -4.269 -1.242 -6.210 1.00 0.00 O ATOM 0 H TYR A 24 -1.207 3.938 -0.926 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.208 1.208 -1.588 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.593 3.277 -2.451 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.301 3.433 -3.625 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.381 0.634 -2.203 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.717 2.442 -5.685 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.443 -1.083 -3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.779 0.725 -7.085 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.214 -1.325 -5.965 1.00 0.00 H new ATOM 369 N LEU A 25 1.371 2.930 -2.613 1.00 0.00 N ATOM 370 CA LEU A 25 2.697 2.819 -3.206 1.00 0.00 C ATOM 371 C LEU A 25 3.543 1.834 -2.414 1.00 0.00 C ATOM 372 O LEU A 25 3.983 0.812 -2.939 1.00 0.00 O ATOM 373 CB LEU A 25 3.381 4.188 -3.249 1.00 0.00 C ATOM 374 CG LEU A 25 3.181 4.971 -4.548 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.723 5.371 -4.709 1.00 0.00 C ATOM 376 CD2 LEU A 25 4.080 6.197 -4.572 1.00 0.00 C ATOM 0 H LEU A 25 1.167 3.839 -2.198 1.00 0.00 H new ATOM 0 HA LEU A 25 2.592 2.453 -4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.009 4.789 -2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.450 4.048 -3.088 1.00 0.00 H new ATOM 0 HG LEU A 25 3.454 4.329 -5.386 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.599 5.927 -5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.101 4.476 -4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.422 5.997 -3.869 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.926 6.743 -5.503 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.837 6.843 -3.728 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.122 5.885 -4.503 1.00 0.00 H new ATOM 388 N ALA A 26 3.753 2.146 -1.144 1.00 0.00 N ATOM 389 CA ALA A 26 4.532 1.288 -0.267 1.00 0.00 C ATOM 390 C ALA A 26 3.886 -0.088 -0.140 1.00 0.00 C ATOM 391 O ALA A 26 4.542 -1.062 0.229 1.00 0.00 O ATOM 392 CB ALA A 26 4.687 1.931 1.103 1.00 0.00 C ATOM 0 H ALA A 26 3.393 2.990 -0.698 1.00 0.00 H new ATOM 0 HA ALA A 26 5.522 1.160 -0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.273 1.276 1.748 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.197 2.889 1.000 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.703 2.089 1.544 1.00 0.00 H new ATOM 398 N HIS A 27 2.595 -0.159 -0.453 1.00 0.00 N ATOM 399 CA HIS A 27 1.856 -1.412 -0.379 1.00 0.00 C ATOM 400 C HIS A 27 2.334 -2.385 -1.451 1.00 0.00 C ATOM 401 O HIS A 27 2.771 -3.495 -1.145 1.00 0.00 O ATOM 402 CB HIS A 27 0.355 -1.148 -0.536 1.00 0.00 C ATOM 403 CG HIS A 27 -0.481 -2.390 -0.553 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.194 -2.851 0.531 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.713 -3.275 -1.557 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.824 -3.974 0.162 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.567 -4.274 -1.097 1.00 0.00 N ATOM 0 H HIS A 27 2.040 0.639 -0.761 1.00 0.00 H new ATOM 0 HA HIS A 27 2.037 -1.862 0.597 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.021 -0.508 0.281 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.188 -0.597 -1.461 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.235 -2.415 1.452 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.301 -3.214 -2.553 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.460 -4.558 0.811 1.00 0.00 H new ATOM 415 N LYS A 28 2.251 -1.964 -2.708 1.00 0.00 N ATOM 416 CA LYS A 28 2.679 -2.802 -3.820 1.00 0.00 C ATOM 417 C LYS A 28 4.189 -3.029 -3.788 1.00 0.00 C ATOM 418 O LYS A 28 4.703 -3.929 -4.452 1.00 0.00 O ATOM 419 CB LYS A 28 2.275 -2.167 -5.151 1.00 0.00 C ATOM 420 CG LYS A 28 0.807 -1.778 -5.219 1.00 0.00 C ATOM 421 CD LYS A 28 0.603 -0.507 -6.027 1.00 0.00 C ATOM 422 CE LYS A 28 1.045 -0.688 -7.471 1.00 0.00 C ATOM 423 NZ LYS A 28 2.438 -0.209 -7.688 1.00 0.00 N ATOM 0 H LYS A 28 1.892 -1.049 -2.981 1.00 0.00 H new ATOM 0 HA LYS A 28 2.185 -3.768 -3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.885 -1.280 -5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.495 -2.865 -5.959 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.235 -2.591 -5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.421 -1.635 -4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.449 -0.222 -6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.166 0.309 -5.573 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.977 -1.741 -7.743 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.367 -0.144 -8.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.564 0.052 -8.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.617 0.621 -7.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.108 -0.965 -7.441 1.00 0.00 H new ATOM 437 N GLN A 29 4.894 -2.209 -3.014 1.00 0.00 N ATOM 438 CA GLN A 29 6.342 -2.325 -2.901 1.00 0.00 C ATOM 439 C GLN A 29 6.734 -3.620 -2.194 1.00 0.00 C ATOM 440 O GLN A 29 7.366 -4.493 -2.788 1.00 0.00 O ATOM 441 CB GLN A 29 6.912 -1.125 -2.144 1.00 0.00 C ATOM 442 CG GLN A 29 6.959 0.150 -2.970 1.00 0.00 C ATOM 443 CD GLN A 29 8.353 0.465 -3.477 1.00 0.00 C ATOM 444 OE1 GLN A 29 9.060 -0.413 -3.972 1.00 0.00 O ATOM 445 NE2 GLN A 29 8.757 1.724 -3.355 1.00 0.00 N ATOM 0 H GLN A 29 4.486 -1.458 -2.457 1.00 0.00 H new ATOM 0 HA GLN A 29 6.759 -2.343 -3.908 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.309 -0.949 -1.253 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.920 -1.365 -1.805 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.281 0.054 -3.818 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.599 0.983 -2.366 1.00 0.00 H new ATOM 0 HE21 GLN A 29 8.138 2.420 -2.939 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.686 1.995 -3.678 1.00 0.00 H new ATOM 454 N PHE A 30 6.364 -3.733 -0.922 1.00 0.00 N ATOM 455 CA PHE A 30 6.689 -4.920 -0.138 1.00 0.00 C ATOM 456 C PHE A 30 5.612 -5.232 0.897 1.00 0.00 C ATOM 457 O PHE A 30 5.850 -5.985 1.841 1.00 0.00 O ATOM 458 CB PHE A 30 8.029 -4.733 0.570 1.00 0.00 C ATOM 459 CG PHE A 30 8.347 -3.302 0.906 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.426 -2.512 1.575 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.567 -2.748 0.551 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.715 -1.196 1.883 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.862 -1.434 0.857 1.00 0.00 C ATOM 464 CZ PHE A 30 8.936 -0.657 1.525 1.00 0.00 C ATOM 0 H PHE A 30 5.841 -3.020 -0.414 1.00 0.00 H new ATOM 0 HA PHE A 30 6.747 -5.759 -0.831 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.028 -5.320 1.488 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.822 -5.132 -0.063 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.471 -2.929 1.859 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.295 -3.351 0.029 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.988 -0.590 2.403 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.816 -1.014 0.574 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.166 0.370 1.767 1.00 0.00 H new ATOM 474 N TYR A 31 4.431 -4.654 0.723 1.00 0.00 N ATOM 475 CA TYR A 31 3.329 -4.879 1.653 1.00 0.00 C ATOM 476 C TYR A 31 2.186 -5.647 0.988 1.00 0.00 C ATOM 477 O TYR A 31 1.212 -6.015 1.645 1.00 0.00 O ATOM 478 CB TYR A 31 2.815 -3.546 2.200 1.00 0.00 C ATOM 479 CG TYR A 31 2.782 -3.484 3.710 1.00 0.00 C ATOM 480 CD1 TYR A 31 1.959 -4.329 4.442 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.575 -2.577 4.404 1.00 0.00 C ATOM 482 CE1 TYR A 31 1.926 -4.274 5.822 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.548 -2.516 5.784 1.00 0.00 C ATOM 484 CZ TYR A 31 2.721 -3.367 6.488 1.00 0.00 C ATOM 485 OH TYR A 31 2.691 -3.310 7.862 1.00 0.00 O ATOM 0 H TYR A 31 4.210 -4.027 -0.051 1.00 0.00 H new ATOM 0 HA TYR A 31 3.708 -5.483 2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.447 -2.741 1.825 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.811 -3.368 1.815 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.334 -5.041 3.924 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.223 -1.909 3.855 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.280 -4.939 6.376 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.171 -1.806 6.309 1.00 0.00 H new ATOM 0 HH TYR A 31 3.311 -2.618 8.174 1.00 0.00 H new ATOM 495 N CYS A 32 2.309 -5.888 -0.314 1.00 0.00 N ATOM 496 CA CYS A 32 1.284 -6.611 -1.056 1.00 0.00 C ATOM 497 C CYS A 32 1.607 -8.100 -1.117 1.00 0.00 C ATOM 498 O CYS A 32 2.768 -8.497 -1.025 1.00 0.00 O ATOM 499 CB CYS A 32 1.157 -6.043 -2.469 1.00 0.00 C ATOM 500 SG CYS A 32 -0.313 -6.626 -3.375 1.00 0.00 S ATOM 0 H CYS A 32 3.108 -5.593 -0.876 1.00 0.00 H new ATOM 0 HA CYS A 32 0.334 -6.487 -0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.127 -4.955 -2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.049 -6.307 -3.037 1.00 0.00 H new ATOM 505 N LYS A 33 0.573 -8.919 -1.274 1.00 0.00 N ATOM 506 CA LYS A 33 0.748 -10.365 -1.348 1.00 0.00 C ATOM 507 C LYS A 33 0.769 -10.838 -2.798 1.00 0.00 C ATOM 508 O LYS A 33 0.367 -11.962 -3.100 1.00 0.00 O ATOM 509 CB LYS A 33 -0.371 -11.075 -0.584 1.00 0.00 C ATOM 510 CG LYS A 33 -1.754 -10.833 -1.166 1.00 0.00 C ATOM 511 CD LYS A 33 -2.630 -12.070 -1.056 1.00 0.00 C ATOM 512 CE LYS A 33 -2.837 -12.479 0.394 1.00 0.00 C ATOM 513 NZ LYS A 33 -2.838 -13.959 0.559 1.00 0.00 N ATOM 0 H LYS A 33 -0.395 -8.607 -1.352 1.00 0.00 H new ATOM 0 HA LYS A 33 1.706 -10.613 -0.890 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.171 -12.147 -0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.359 -10.742 0.454 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.229 -10.002 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.663 -10.542 -2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.596 -11.876 -1.522 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.171 -12.892 -1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.049 -12.046 1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.782 -12.073 0.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.982 -14.196 1.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.606 -14.371 -0.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.927 -14.345 0.239 1.00 0.00 H new ATOM 527 N ASN A 34 1.240 -9.975 -3.692 1.00 0.00 N ATOM 528 CA ASN A 34 1.313 -10.307 -5.109 1.00 0.00 C ATOM 529 C ASN A 34 2.502 -9.617 -5.771 1.00 0.00 C ATOM 530 O ASN A 34 2.397 -8.477 -6.225 1.00 0.00 O ATOM 531 CB ASN A 34 0.017 -9.905 -5.817 1.00 0.00 C ATOM 532 CG ASN A 34 -0.248 -10.736 -7.057 1.00 0.00 C ATOM 533 OD1 ASN A 34 0.528 -10.711 -8.011 1.00 0.00 O ATOM 534 ND2 ASN A 34 -1.348 -11.479 -7.047 1.00 0.00 N ATOM 0 H ASN A 34 1.577 -9.041 -3.460 1.00 0.00 H new ATOM 0 HA ASN A 34 1.448 -11.385 -5.196 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -0.819 -10.012 -5.126 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.069 -8.852 -6.093 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.578 -12.060 -7.853 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -1.963 -11.469 -6.233 1.00 0.00 H new ATOM 541 N LYS A 35 3.631 -10.315 -5.823 1.00 0.00 N ATOM 542 CA LYS A 35 4.841 -9.770 -6.430 1.00 0.00 C ATOM 543 C LYS A 35 5.829 -10.883 -6.770 1.00 0.00 C ATOM 544 O LYS A 35 6.983 -10.857 -6.340 1.00 0.00 O ATOM 545 CB LYS A 35 5.495 -8.754 -5.490 1.00 0.00 C ATOM 546 CG LYS A 35 5.894 -9.338 -4.145 1.00 0.00 C ATOM 547 CD LYS A 35 4.712 -9.404 -3.192 1.00 0.00 C ATOM 548 CE LYS A 35 5.165 -9.604 -1.754 1.00 0.00 C ATOM 549 NZ LYS A 35 4.314 -10.593 -1.036 1.00 0.00 N ATOM 0 H LYS A 35 3.734 -11.260 -5.452 1.00 0.00 H new ATOM 0 HA LYS A 35 4.560 -9.267 -7.355 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.380 -8.341 -5.974 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.805 -7.926 -5.327 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.303 -10.338 -4.289 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.685 -8.731 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.131 -8.485 -3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.053 -10.222 -3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.201 -9.942 -1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.135 -8.650 -1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.893 -11.114 -0.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.548 -10.096 -0.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.905 -11.261 -1.720 1.00 0.00 H new ATOM 563 N PRO A 36 5.387 -11.882 -7.552 1.00 0.00 N ATOM 564 CA PRO A 36 6.234 -13.008 -7.950 1.00 0.00 C ATOM 565 C PRO A 36 7.226 -12.630 -9.044 1.00 0.00 C ATOM 566 O PRO A 36 6.881 -11.771 -9.883 1.00 0.00 O ATOM 567 CB PRO A 36 5.228 -14.033 -8.470 1.00 0.00 C ATOM 568 CG PRO A 36 4.092 -13.217 -8.983 1.00 0.00 C ATOM 569 CD PRO A 36 4.024 -11.991 -8.109 1.00 0.00 C ATOM 570 OXT PRO A 36 8.340 -13.194 -9.054 1.00 1.00 O ATOM 0 HA PRO A 36 6.849 -13.371 -7.126 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.661 -14.649 -9.258 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.905 -14.709 -7.678 1.00 0.00 H new ATOM 0 HG2 PRO A 36 4.250 -12.943 -10.026 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.159 -13.778 -8.939 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.754 -11.105 -8.683 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.278 -12.101 -7.322 1.00 0.00 H new TER 578 PRO A 36 HETATM 579 ZN ZN A 37 -2.150 -5.773 -2.286 1.00 1.00 ZN