USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 264 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 68:sc= 0.146 USER MOD Single : A 10 HIS :FLIP no HE2:sc= -1.65 F(o=-4!,f=-1.7) USER MOD Single : A 14 MET CE :methyl 162:sc= 0 (180deg=-0.208) USER MOD Single : A 17 LYS NZ :NH3+ -168:sc= -0.213 (180deg=-0.572) USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00167) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0701) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 137:sc= -0.943 (180deg=-2.48!) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.12 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.690 -22.444 -9.888 1.00 0.00 N ATOM 2 CA GLY A 1 -5.968 -21.496 -9.059 1.00 0.00 C ATOM 3 C GLY A 1 -5.928 -21.912 -7.602 1.00 0.00 C ATOM 4 O GLY A 1 -6.484 -21.233 -6.740 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.689 -22.114 -10.874 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.229 -23.375 -9.833 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.671 -22.523 -9.551 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.949 -21.394 -9.432 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.437 -20.516 -9.141 1.00 0.00 H new ATOM 8 N SER A 2 -5.269 -23.033 -7.327 1.00 0.00 N ATOM 9 CA SER A 2 -5.163 -23.543 -5.965 1.00 0.00 C ATOM 10 C SER A 2 -4.688 -22.451 -5.012 1.00 0.00 C ATOM 11 O SER A 2 -5.242 -22.273 -3.927 1.00 0.00 O ATOM 12 CB SER A 2 -4.202 -24.732 -5.916 1.00 0.00 C ATOM 13 OG SER A 2 -4.777 -25.878 -6.519 1.00 0.00 O ATOM 0 H SER A 2 -4.800 -23.605 -8.029 1.00 0.00 H new ATOM 0 HA SER A 2 -6.153 -23.872 -5.649 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.274 -24.475 -6.427 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.944 -24.953 -4.880 1.00 0.00 H new ATOM 0 HG SER A 2 -4.142 -26.623 -6.476 1.00 0.00 H new ATOM 19 N SER A 3 -3.656 -21.721 -5.425 1.00 0.00 N ATOM 20 CA SER A 3 -3.102 -20.648 -4.608 1.00 0.00 C ATOM 21 C SER A 3 -3.742 -19.309 -4.962 1.00 0.00 C ATOM 22 O SER A 3 -4.150 -18.551 -4.083 1.00 0.00 O ATOM 23 CB SER A 3 -1.586 -20.567 -4.794 1.00 0.00 C ATOM 24 OG SER A 3 -0.922 -21.543 -4.010 1.00 0.00 O ATOM 0 H SER A 3 -3.187 -21.854 -6.321 1.00 0.00 H new ATOM 0 HA SER A 3 -3.321 -20.870 -3.564 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.338 -20.710 -5.846 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.235 -19.573 -4.516 1.00 0.00 H new ATOM 0 HG SER A 3 0.045 -21.471 -4.148 1.00 0.00 H new ATOM 30 N GLY A 4 -3.827 -19.025 -6.258 1.00 0.00 N ATOM 31 CA GLY A 4 -4.418 -17.778 -6.708 1.00 0.00 C ATOM 32 C GLY A 4 -5.859 -17.627 -6.265 1.00 0.00 C ATOM 33 O GLY A 4 -6.757 -18.259 -6.821 1.00 0.00 O ATOM 0 H GLY A 4 -3.497 -19.636 -7.005 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.833 -16.943 -6.323 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.368 -17.728 -7.796 1.00 0.00 H new ATOM 37 N SER A 5 -6.082 -16.788 -5.258 1.00 0.00 N ATOM 38 CA SER A 5 -7.425 -16.560 -4.736 1.00 0.00 C ATOM 39 C SER A 5 -8.345 -16.016 -5.825 1.00 0.00 C ATOM 40 O SER A 5 -7.916 -15.259 -6.695 1.00 0.00 O ATOM 41 CB SER A 5 -7.378 -15.585 -3.558 1.00 0.00 C ATOM 42 OG SER A 5 -7.160 -16.270 -2.337 1.00 0.00 O ATOM 0 H SER A 5 -5.350 -16.255 -4.788 1.00 0.00 H new ATOM 0 HA SER A 5 -7.822 -17.515 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.583 -14.856 -3.717 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.314 -15.029 -3.505 1.00 0.00 H new ATOM 0 HG SER A 5 -7.132 -15.624 -1.600 1.00 0.00 H new ATOM 48 N SER A 6 -9.614 -16.409 -5.768 1.00 0.00 N ATOM 49 CA SER A 6 -10.596 -15.965 -6.751 1.00 0.00 C ATOM 50 C SER A 6 -11.418 -14.800 -6.209 1.00 0.00 C ATOM 51 O SER A 6 -11.724 -14.742 -5.018 1.00 0.00 O ATOM 52 CB SER A 6 -11.521 -17.121 -7.136 1.00 0.00 C ATOM 53 OG SER A 6 -12.269 -17.570 -6.020 1.00 0.00 O ATOM 0 H SER A 6 -9.986 -17.033 -5.052 1.00 0.00 H new ATOM 0 HA SER A 6 -10.060 -15.627 -7.638 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.199 -16.800 -7.927 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.931 -17.945 -7.537 1.00 0.00 H new ATOM 0 HG SER A 6 -12.853 -18.308 -6.293 1.00 0.00 H new ATOM 59 N GLY A 7 -11.773 -13.872 -7.093 1.00 0.00 N ATOM 60 CA GLY A 7 -12.556 -12.720 -6.685 1.00 0.00 C ATOM 61 C GLY A 7 -11.763 -11.430 -6.743 1.00 0.00 C ATOM 62 O GLY A 7 -10.691 -11.324 -6.146 1.00 0.00 O ATOM 0 H GLY A 7 -11.532 -13.898 -8.084 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.432 -12.634 -7.328 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.920 -12.874 -5.669 1.00 0.00 H new ATOM 66 N LYS A 8 -12.289 -10.446 -7.465 1.00 0.00 N ATOM 67 CA LYS A 8 -11.623 -9.156 -7.600 1.00 0.00 C ATOM 68 C LYS A 8 -11.371 -8.528 -6.232 1.00 0.00 C ATOM 69 O LYS A 8 -12.306 -8.123 -5.541 1.00 0.00 O ATOM 70 CB LYS A 8 -12.466 -8.211 -8.459 1.00 0.00 C ATOM 71 CG LYS A 8 -11.660 -7.105 -9.118 1.00 0.00 C ATOM 72 CD LYS A 8 -12.546 -6.182 -9.938 1.00 0.00 C ATOM 73 CE LYS A 8 -11.986 -4.769 -9.984 1.00 0.00 C ATOM 74 NZ LYS A 8 -10.704 -4.704 -10.738 1.00 0.00 N ATOM 0 H LYS A 8 -13.175 -10.518 -7.966 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.662 -9.321 -8.088 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.972 -8.790 -9.232 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.241 -7.763 -7.837 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.140 -6.527 -8.354 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.896 -7.543 -9.761 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.639 -6.571 -10.952 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.549 -6.164 -9.511 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.715 -4.105 -10.449 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.828 -4.408 -8.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.355 -3.724 -10.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.000 -5.318 -10.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.859 -5.024 -11.715 1.00 0.00 H new ATOM 88 N THR A 9 -10.101 -8.449 -5.847 1.00 0.00 N ATOM 89 CA THR A 9 -9.726 -7.870 -4.563 1.00 0.00 C ATOM 90 C THR A 9 -8.476 -7.008 -4.693 1.00 0.00 C ATOM 91 O THR A 9 -7.483 -7.423 -5.291 1.00 0.00 O ATOM 92 CB THR A 9 -9.476 -8.963 -3.507 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.631 -9.799 -3.383 1.00 0.00 O ATOM 94 CG2 THR A 9 -9.145 -8.344 -2.157 1.00 0.00 C ATOM 0 H THR A 9 -9.315 -8.779 -6.406 1.00 0.00 H new ATOM 0 HA THR A 9 -10.560 -7.247 -4.240 1.00 0.00 H new ATOM 0 HB THR A 9 -8.627 -9.564 -3.833 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.744 -10.324 -4.203 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.972 -9.135 -1.427 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.248 -7.732 -2.248 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.977 -7.722 -1.828 1.00 0.00 H new ATOM 102 N HIS A 10 -8.530 -5.806 -4.128 1.00 0.00 N ATOM 103 CA HIS A 10 -7.400 -4.885 -4.179 1.00 0.00 C ATOM 104 C HIS A 10 -6.162 -5.508 -3.541 1.00 0.00 C ATOM 105 O HIS A 10 -6.021 -5.520 -2.318 1.00 0.00 O ATOM 106 CB HIS A 10 -7.750 -3.576 -3.471 1.00 0.00 C ATOM 107 CG HIS A 10 -9.131 -3.082 -3.771 1.00 0.00 C ATOM 108 ND1 HIS A 10 -10.337 -3.493 -3.314 1.00 0.00 N flip ATOM 109 CD2 HIS A 10 -9.387 -2.042 -4.640 1.00 0.00 C flip ATOM 110 CE1 HIS A 10 -11.289 -2.702 -3.908 1.00 0.00 C flip ATOM 111 NE2 HIS A 10 -10.690 -1.834 -4.703 1.00 0.00 N flip ATOM 0 H HIS A 10 -9.344 -5.447 -3.630 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.180 -4.675 -5.226 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.650 -3.717 -2.395 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.029 -2.812 -3.761 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -10.507 -4.250 -2.651 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.639 -1.485 -5.184 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -12.355 -2.777 -3.751 1.00 0.00 H new ATOM 119 N LEU A 11 -5.269 -6.025 -4.378 1.00 0.00 N ATOM 120 CA LEU A 11 -4.042 -6.651 -3.895 1.00 0.00 C ATOM 121 C LEU A 11 -2.835 -5.756 -4.156 1.00 0.00 C ATOM 122 O LEU A 11 -2.705 -5.168 -5.231 1.00 0.00 O ATOM 123 CB LEU A 11 -3.840 -8.009 -4.570 1.00 0.00 C ATOM 124 CG LEU A 11 -2.447 -8.624 -4.436 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.108 -8.864 -2.973 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.359 -9.922 -5.225 1.00 0.00 C ATOM 0 H LEU A 11 -5.371 -6.023 -5.393 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.137 -6.797 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.566 -8.709 -4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.068 -7.903 -5.631 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.720 -7.923 -4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.113 -9.302 -2.897 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.129 -7.917 -2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.839 -9.546 -2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.360 -10.346 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.096 -10.629 -4.845 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.557 -9.722 -6.278 1.00 0.00 H new ATOM 138 N CYS A 12 -1.953 -5.658 -3.168 1.00 0.00 N ATOM 139 CA CYS A 12 -0.755 -4.836 -3.290 1.00 0.00 C ATOM 140 C CYS A 12 0.382 -5.625 -3.932 1.00 0.00 C ATOM 141 O CYS A 12 0.893 -6.583 -3.352 1.00 0.00 O ATOM 142 CB CYS A 12 -0.321 -4.323 -1.916 1.00 0.00 C ATOM 143 SG CYS A 12 0.873 -2.948 -1.978 1.00 0.00 S ATOM 0 H CYS A 12 -2.045 -6.138 -2.273 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.991 -3.986 -3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.204 -3.998 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.119 -5.147 -1.355 1.00 0.00 H new ATOM 148 N ASP A 13 0.773 -5.216 -5.134 1.00 0.00 N ATOM 149 CA ASP A 13 1.851 -5.882 -5.856 1.00 0.00 C ATOM 150 C ASP A 13 3.210 -5.332 -5.434 1.00 0.00 C ATOM 151 O ASP A 13 4.140 -5.266 -6.237 1.00 0.00 O ATOM 152 CB ASP A 13 1.664 -5.713 -7.365 1.00 0.00 C ATOM 153 CG ASP A 13 2.001 -4.312 -7.836 1.00 0.00 C ATOM 154 OD1 ASP A 13 1.163 -3.405 -7.647 1.00 0.00 O ATOM 155 OD2 ASP A 13 3.102 -4.122 -8.393 1.00 0.00 O ATOM 0 H ASP A 13 0.359 -4.426 -5.629 1.00 0.00 H new ATOM 0 HA ASP A 13 1.817 -6.943 -5.610 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.295 -6.431 -7.889 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.632 -5.943 -7.628 1.00 0.00 H new ATOM 160 N MET A 14 3.316 -4.937 -4.169 1.00 0.00 N ATOM 161 CA MET A 14 4.561 -4.393 -3.641 1.00 0.00 C ATOM 162 C MET A 14 5.030 -5.187 -2.426 1.00 0.00 C ATOM 163 O MET A 14 6.223 -5.444 -2.263 1.00 0.00 O ATOM 164 CB MET A 14 4.379 -2.921 -3.263 1.00 0.00 C ATOM 165 CG MET A 14 4.136 -2.013 -4.457 1.00 0.00 C ATOM 166 SD MET A 14 4.422 -0.274 -4.076 1.00 0.00 S ATOM 167 CE MET A 14 2.843 0.437 -4.533 1.00 0.00 C ATOM 0 H MET A 14 2.555 -4.984 -3.491 1.00 0.00 H new ATOM 0 HA MET A 14 5.321 -4.471 -4.419 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.540 -2.833 -2.573 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.267 -2.578 -2.731 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.789 -2.314 -5.276 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.111 -2.141 -4.803 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.739 1.419 -4.072 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.789 0.537 -5.617 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.038 -0.212 -4.188 1.00 0.00 H new ATOM 177 N CYS A 15 4.084 -5.574 -1.577 1.00 0.00 N ATOM 178 CA CYS A 15 4.400 -6.339 -0.377 1.00 0.00 C ATOM 179 C CYS A 15 3.600 -7.638 -0.333 1.00 0.00 C ATOM 180 O CYS A 15 4.064 -8.648 0.195 1.00 0.00 O ATOM 181 CB CYS A 15 4.111 -5.508 0.874 1.00 0.00 C ATOM 182 SG CYS A 15 2.404 -4.881 0.973 1.00 0.00 S ATOM 0 H CYS A 15 3.092 -5.370 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 15 5.461 -6.587 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.315 -6.116 1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.799 -4.663 0.903 1.00 0.00 H new ATOM 187 N GLY A 16 2.395 -7.604 -0.893 1.00 0.00 N ATOM 188 CA GLY A 16 1.550 -8.783 -0.908 1.00 0.00 C ATOM 189 C GLY A 16 0.426 -8.704 0.106 1.00 0.00 C ATOM 190 O GLY A 16 0.125 -9.683 0.788 1.00 0.00 O ATOM 0 H GLY A 16 1.989 -6.780 -1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.128 -8.911 -1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.158 -9.664 -0.704 1.00 0.00 H new ATOM 194 N LYS A 17 -0.196 -7.534 0.207 1.00 0.00 N ATOM 195 CA LYS A 17 -1.293 -7.329 1.145 1.00 0.00 C ATOM 196 C LYS A 17 -2.624 -7.209 0.409 1.00 0.00 C ATOM 197 O LYS A 17 -2.709 -6.571 -0.641 1.00 0.00 O ATOM 198 CB LYS A 17 -1.047 -6.072 1.983 1.00 0.00 C ATOM 199 CG LYS A 17 -0.158 -6.311 3.191 1.00 0.00 C ATOM 200 CD LYS A 17 -0.422 -5.293 4.288 1.00 0.00 C ATOM 201 CE LYS A 17 -1.521 -5.760 5.230 1.00 0.00 C ATOM 202 NZ LYS A 17 -2.832 -5.886 4.534 1.00 0.00 N ATOM 0 H LYS A 17 0.041 -6.713 -0.350 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.340 -8.195 1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.591 -5.309 1.352 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.005 -5.677 2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.330 -7.316 3.577 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.888 -6.260 2.890 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.494 -5.120 4.853 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.705 -4.340 3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.245 -6.722 5.661 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.615 -5.055 6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.588 -6.006 5.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.012 -5.028 3.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.812 -6.712 3.903 1.00 0.00 H new ATOM 216 N LYS A 18 -3.661 -7.825 0.966 1.00 0.00 N ATOM 217 CA LYS A 18 -4.988 -7.786 0.364 1.00 0.00 C ATOM 218 C LYS A 18 -5.899 -6.823 1.119 1.00 0.00 C ATOM 219 O LYS A 18 -5.948 -6.834 2.349 1.00 0.00 O ATOM 220 CB LYS A 18 -5.607 -9.185 0.351 1.00 0.00 C ATOM 221 CG LYS A 18 -5.323 -9.964 -0.922 1.00 0.00 C ATOM 222 CD LYS A 18 -5.616 -11.444 -0.747 1.00 0.00 C ATOM 223 CE LYS A 18 -5.233 -12.239 -1.986 1.00 0.00 C ATOM 224 NZ LYS A 18 -3.770 -12.512 -2.039 1.00 0.00 N ATOM 0 H LYS A 18 -3.608 -8.358 1.834 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.884 -7.432 -0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.229 -9.749 1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.686 -9.097 0.480 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.929 -9.566 -1.736 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.279 -9.830 -1.206 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.068 -11.825 0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.676 -11.584 -0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.779 -13.182 -1.996 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.532 -11.688 -2.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.544 -13.026 -2.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.248 -11.613 -2.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.494 -13.088 -1.218 1.00 0.00 H new ATOM 238 N PHE A 19 -6.621 -5.992 0.375 1.00 0.00 N ATOM 239 CA PHE A 19 -7.531 -5.022 0.974 1.00 0.00 C ATOM 240 C PHE A 19 -8.907 -5.091 0.318 1.00 0.00 C ATOM 241 O PHE A 19 -9.031 -5.000 -0.903 1.00 0.00 O ATOM 242 CB PHE A 19 -6.962 -3.608 0.844 1.00 0.00 C ATOM 243 CG PHE A 19 -5.599 -3.452 1.457 1.00 0.00 C ATOM 244 CD1 PHE A 19 -5.460 -3.181 2.808 1.00 0.00 C ATOM 245 CD2 PHE A 19 -4.458 -3.577 0.681 1.00 0.00 C ATOM 246 CE1 PHE A 19 -4.207 -3.036 3.374 1.00 0.00 C ATOM 247 CE2 PHE A 19 -3.202 -3.434 1.241 1.00 0.00 C ATOM 248 CZ PHE A 19 -3.077 -3.163 2.590 1.00 0.00 C ATOM 0 H PHE A 19 -6.594 -5.971 -0.644 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.638 -5.267 2.031 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.910 -3.342 -0.212 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.647 -2.904 1.317 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.340 -3.082 3.426 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.551 -3.789 -0.374 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.112 -2.824 4.429 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.320 -3.534 0.625 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.097 -3.051 3.031 1.00 0.00 H new ATOM 258 N LYS A 20 -9.939 -5.253 1.139 1.00 0.00 N ATOM 259 CA LYS A 20 -11.308 -5.333 0.642 1.00 0.00 C ATOM 260 C LYS A 20 -11.705 -4.043 -0.068 1.00 0.00 C ATOM 261 O LYS A 20 -12.468 -4.064 -1.034 1.00 0.00 O ATOM 262 CB LYS A 20 -12.275 -5.613 1.794 1.00 0.00 C ATOM 263 CG LYS A 20 -12.248 -4.553 2.882 1.00 0.00 C ATOM 264 CD LYS A 20 -13.144 -4.930 4.050 1.00 0.00 C ATOM 265 CE LYS A 20 -13.576 -3.704 4.839 1.00 0.00 C ATOM 266 NZ LYS A 20 -14.791 -3.971 5.658 1.00 0.00 N ATOM 0 H LYS A 20 -9.853 -5.332 2.152 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.361 -6.152 -0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.287 -5.689 1.397 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.032 -6.580 2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.226 -4.419 3.235 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.571 -3.597 2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.025 -5.455 3.680 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.615 -5.620 4.708 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.762 -3.386 5.490 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.775 -2.881 4.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.053 -3.111 6.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.575 -4.250 5.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.594 -4.739 6.331 1.00 0.00 H new ATOM 280 N SER A 21 -11.183 -2.921 0.417 1.00 0.00 N ATOM 281 CA SER A 21 -11.485 -1.621 -0.170 1.00 0.00 C ATOM 282 C SER A 21 -10.249 -1.024 -0.836 1.00 0.00 C ATOM 283 O SER A 21 -9.118 -1.395 -0.519 1.00 0.00 O ATOM 284 CB SER A 21 -12.013 -0.664 0.901 1.00 0.00 C ATOM 285 OG SER A 21 -13.209 -1.157 1.480 1.00 0.00 O ATOM 0 H SER A 21 -10.549 -2.886 1.215 1.00 0.00 H new ATOM 0 HA SER A 21 -12.253 -1.764 -0.931 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.259 -0.529 1.676 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.196 0.316 0.460 1.00 0.00 H new ATOM 0 HG SER A 21 -13.525 -0.529 2.162 1.00 0.00 H new ATOM 291 N LYS A 22 -10.472 -0.098 -1.762 1.00 0.00 N ATOM 292 CA LYS A 22 -9.378 0.552 -2.474 1.00 0.00 C ATOM 293 C LYS A 22 -8.742 1.640 -1.615 1.00 0.00 C ATOM 294 O LYS A 22 -7.536 1.626 -1.373 1.00 0.00 O ATOM 295 CB LYS A 22 -9.884 1.155 -3.787 1.00 0.00 C ATOM 296 CG LYS A 22 -8.792 1.358 -4.823 1.00 0.00 C ATOM 297 CD LYS A 22 -9.309 2.110 -6.038 1.00 0.00 C ATOM 298 CE LYS A 22 -10.054 1.186 -6.990 1.00 0.00 C ATOM 299 NZ LYS A 22 -9.123 0.312 -7.755 1.00 0.00 N ATOM 0 H LYS A 22 -11.401 0.220 -2.037 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.622 -0.201 -2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.652 0.504 -4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.358 2.114 -3.578 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.964 1.910 -4.377 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.399 0.390 -5.133 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.972 2.913 -5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.474 2.577 -6.561 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.751 0.567 -6.425 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.647 1.781 -7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.640 -0.152 -8.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.352 0.888 -8.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.726 -0.411 -7.121 1.00 0.00 H new ATOM 313 N GLY A 23 -9.561 2.582 -1.157 1.00 0.00 N ATOM 314 CA GLY A 23 -9.059 3.663 -0.329 1.00 0.00 C ATOM 315 C GLY A 23 -8.019 3.194 0.670 1.00 0.00 C ATOM 316 O GLY A 23 -6.970 3.820 0.826 1.00 0.00 O ATOM 0 H GLY A 23 -10.563 2.616 -1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.625 4.433 -0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.890 4.123 0.205 1.00 0.00 H new ATOM 320 N THR A 24 -8.311 2.090 1.350 1.00 0.00 N ATOM 321 CA THR A 24 -7.395 1.539 2.341 1.00 0.00 C ATOM 322 C THR A 24 -6.076 1.123 1.700 1.00 0.00 C ATOM 323 O THR A 24 -5.001 1.396 2.235 1.00 0.00 O ATOM 324 CB THR A 24 -8.010 0.323 3.059 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.313 0.652 3.553 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.125 -0.130 4.211 1.00 0.00 C ATOM 0 H THR A 24 -9.174 1.560 1.233 1.00 0.00 H new ATOM 0 HA THR A 24 -7.208 2.327 3.071 1.00 0.00 H new ATOM 0 HB THR A 24 -8.090 -0.493 2.340 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.697 -0.127 4.006 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.580 -0.990 4.703 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.143 -0.408 3.828 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.017 0.683 4.929 1.00 0.00 H new ATOM 334 N LEU A 25 -6.165 0.462 0.551 1.00 0.00 N ATOM 335 CA LEU A 25 -4.977 0.009 -0.165 1.00 0.00 C ATOM 336 C LEU A 25 -4.145 1.194 -0.645 1.00 0.00 C ATOM 337 O LEU A 25 -2.915 1.147 -0.638 1.00 0.00 O ATOM 338 CB LEU A 25 -5.377 -0.864 -1.355 1.00 0.00 C ATOM 339 CG LEU A 25 -4.329 -1.015 -2.459 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.209 -1.939 -2.006 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.971 -1.538 -3.736 1.00 0.00 C ATOM 0 H LEU A 25 -7.047 0.228 0.095 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.371 -0.581 0.523 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.629 -1.857 -0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.283 -0.449 -1.796 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.902 -0.034 -2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.472 -2.035 -2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.731 -1.524 -1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.620 -2.921 -1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.211 -1.639 -4.510 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.424 -2.510 -3.543 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.738 -0.840 -4.070 1.00 0.00 H new ATOM 353 N LYS A 26 -4.825 2.258 -1.060 1.00 0.00 N ATOM 354 CA LYS A 26 -4.150 3.458 -1.540 1.00 0.00 C ATOM 355 C LYS A 26 -3.301 4.083 -0.437 1.00 0.00 C ATOM 356 O LYS A 26 -2.087 4.224 -0.581 1.00 0.00 O ATOM 357 CB LYS A 26 -5.174 4.475 -2.048 1.00 0.00 C ATOM 358 CG LYS A 26 -4.554 5.779 -2.521 1.00 0.00 C ATOM 359 CD LYS A 26 -5.606 6.735 -3.055 1.00 0.00 C ATOM 360 CE LYS A 26 -6.012 6.380 -4.477 1.00 0.00 C ATOM 361 NZ LYS A 26 -6.698 7.512 -5.158 1.00 0.00 N ATOM 0 H LYS A 26 -5.843 2.313 -1.073 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.493 3.171 -2.361 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.737 4.032 -2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.887 4.689 -1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.019 6.249 -1.696 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.820 5.572 -3.300 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.483 6.710 -2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.220 7.754 -3.030 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.127 6.096 -5.047 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.672 5.513 -4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.958 7.229 -6.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.556 7.767 -4.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.059 8.332 -5.197 1.00 0.00 H new ATOM 375 N SER A 27 -3.948 4.454 0.663 1.00 0.00 N ATOM 376 CA SER A 27 -3.252 5.066 1.789 1.00 0.00 C ATOM 377 C SER A 27 -2.064 4.213 2.222 1.00 0.00 C ATOM 378 O SER A 27 -1.075 4.726 2.746 1.00 0.00 O ATOM 379 CB SER A 27 -4.212 5.258 2.965 1.00 0.00 C ATOM 380 OG SER A 27 -5.262 6.148 2.626 1.00 0.00 O ATOM 0 H SER A 27 -4.953 4.342 0.799 1.00 0.00 H new ATOM 0 HA SER A 27 -2.880 6.040 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.628 4.295 3.260 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.666 5.646 3.825 1.00 0.00 H new ATOM 0 HG SER A 27 -5.863 6.253 3.393 1.00 0.00 H new ATOM 386 N HIS A 28 -2.168 2.907 1.999 1.00 0.00 N ATOM 387 CA HIS A 28 -1.102 1.981 2.365 1.00 0.00 C ATOM 388 C HIS A 28 0.045 2.049 1.361 1.00 0.00 C ATOM 389 O HIS A 28 1.204 2.224 1.737 1.00 0.00 O ATOM 390 CB HIS A 28 -1.643 0.553 2.443 1.00 0.00 C ATOM 391 CG HIS A 28 -0.586 -0.497 2.289 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.168 -0.966 3.344 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.160 -1.170 1.195 1.00 0.00 C ATOM 394 CE1 HIS A 28 1.013 -1.882 2.905 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.834 -2.025 1.604 1.00 0.00 N ATOM 0 H HIS A 28 -2.980 2.466 1.567 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.722 2.272 3.344 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.144 0.415 3.401 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.396 0.416 1.667 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.086 -0.655 4.312 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.532 -1.056 0.188 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.728 -2.422 3.507 1.00 0.00 H new ATOM 403 N LYS A 29 -0.286 1.909 0.082 1.00 0.00 N ATOM 404 CA LYS A 29 0.715 1.954 -0.977 1.00 0.00 C ATOM 405 C LYS A 29 1.656 3.140 -0.786 1.00 0.00 C ATOM 406 O LYS A 29 2.873 3.009 -0.927 1.00 0.00 O ATOM 407 CB LYS A 29 0.036 2.044 -2.346 1.00 0.00 C ATOM 408 CG LYS A 29 -0.473 0.710 -2.861 1.00 0.00 C ATOM 409 CD LYS A 29 -0.781 0.767 -4.348 1.00 0.00 C ATOM 410 CE LYS A 29 -2.044 1.567 -4.625 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.788 3.033 -4.606 1.00 0.00 N ATOM 0 H LYS A 29 -1.241 1.763 -0.246 1.00 0.00 H new ATOM 0 HA LYS A 29 1.301 1.036 -0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.799 2.742 -2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.743 2.456 -3.066 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.273 -0.062 -2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.372 0.426 -2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.059 1.216 -4.878 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.898 -0.245 -4.736 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.449 1.282 -5.596 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.800 1.321 -3.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.286 3.483 -5.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.133 3.434 -3.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.767 3.208 -4.693 1.00 0.00 H new ATOM 425 N LEU A 30 1.086 4.295 -0.463 1.00 0.00 N ATOM 426 CA LEU A 30 1.874 5.504 -0.250 1.00 0.00 C ATOM 427 C LEU A 30 3.085 5.217 0.632 1.00 0.00 C ATOM 428 O LEU A 30 4.160 5.785 0.434 1.00 0.00 O ATOM 429 CB LEU A 30 1.011 6.594 0.388 1.00 0.00 C ATOM 430 CG LEU A 30 -0.273 6.956 -0.359 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.180 7.803 0.520 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.051 7.687 -1.654 1.00 0.00 C ATOM 0 H LEU A 30 0.081 4.420 -0.343 1.00 0.00 H new ATOM 0 HA LEU A 30 2.229 5.852 -1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.744 6.275 1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.615 7.495 0.489 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.799 6.034 -0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.089 8.051 -0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.439 7.245 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.662 8.721 0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.875 7.937 -2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.599 8.602 -1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.662 7.046 -2.290 1.00 0.00 H new ATOM 444 N LEU A 31 2.905 4.329 1.604 1.00 0.00 N ATOM 445 CA LEU A 31 3.983 3.964 2.515 1.00 0.00 C ATOM 446 C LEU A 31 5.191 3.436 1.747 1.00 0.00 C ATOM 447 O LEU A 31 6.332 3.790 2.044 1.00 0.00 O ATOM 448 CB LEU A 31 3.499 2.910 3.513 1.00 0.00 C ATOM 449 CG LEU A 31 2.394 3.352 4.473 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.597 2.151 4.958 1.00 0.00 C ATOM 451 CD2 LEU A 31 2.984 4.113 5.651 1.00 0.00 C ATOM 0 H LEU A 31 2.023 3.849 1.781 1.00 0.00 H new ATOM 0 HA LEU A 31 4.284 4.860 3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.142 2.045 2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.353 2.577 4.103 1.00 0.00 H new ATOM 0 HG LEU A 31 1.718 4.019 3.937 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.815 2.485 5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.143 1.647 4.105 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.261 1.460 5.477 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.183 4.420 6.324 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.682 3.470 6.187 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.510 4.995 5.287 1.00 0.00 H new ATOM 463 N HIS A 32 4.931 2.590 0.756 1.00 0.00 N ATOM 464 CA HIS A 32 5.997 2.015 -0.058 1.00 0.00 C ATOM 465 C HIS A 32 6.908 3.108 -0.609 1.00 0.00 C ATOM 466 O HIS A 32 8.131 3.033 -0.485 1.00 0.00 O ATOM 467 CB HIS A 32 5.406 1.200 -1.208 1.00 0.00 C ATOM 468 CG HIS A 32 4.997 -0.186 -0.812 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.867 -1.255 -0.808 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.802 -0.673 -0.402 1.00 0.00 C ATOM 471 CE1 HIS A 32 5.225 -2.341 -0.415 1.00 0.00 C ATOM 472 NE2 HIS A 32 3.971 -2.015 -0.163 1.00 0.00 N ATOM 0 H HIS A 32 3.992 2.287 0.497 1.00 0.00 H new ATOM 0 HA HIS A 32 6.591 1.356 0.576 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.539 1.726 -1.607 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.139 1.138 -2.013 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.853 -1.214 -1.068 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.887 -0.111 -0.285 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.653 -3.328 -0.317 1.00 0.00 H new ATOM 480 N THR A 33 6.305 4.123 -1.220 1.00 0.00 N ATOM 481 CA THR A 33 7.061 5.229 -1.792 1.00 0.00 C ATOM 482 C THR A 33 7.267 6.341 -0.770 1.00 0.00 C ATOM 483 O THR A 33 6.541 6.430 0.219 1.00 0.00 O ATOM 484 CB THR A 33 6.355 5.812 -3.031 1.00 0.00 C ATOM 485 OG1 THR A 33 7.113 6.907 -3.558 1.00 0.00 O ATOM 486 CG2 THR A 33 4.950 6.281 -2.683 1.00 0.00 C ATOM 0 H THR A 33 5.294 4.201 -1.331 1.00 0.00 H new ATOM 0 HA THR A 33 8.030 4.828 -2.090 1.00 0.00 H new ATOM 0 HB THR A 33 6.282 5.027 -3.783 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.658 7.270 -4.346 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.471 6.689 -3.573 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.367 5.439 -2.311 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.004 7.052 -1.915 1.00 0.00 H new ATOM 494 N ALA A 34 8.263 7.187 -1.015 1.00 0.00 N ATOM 495 CA ALA A 34 8.562 8.295 -0.117 1.00 0.00 C ATOM 496 C ALA A 34 7.719 9.519 -0.455 1.00 0.00 C ATOM 497 O ALA A 34 8.164 10.656 -0.292 1.00 0.00 O ATOM 498 CB ALA A 34 10.043 8.639 -0.179 1.00 0.00 C ATOM 0 H ALA A 34 8.876 7.126 -1.828 1.00 0.00 H new ATOM 0 HA ALA A 34 8.314 7.985 0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.252 9.468 0.497 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.631 7.771 0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.308 8.925 -1.197 1.00 0.00 H new ATOM 504 N ASP A 35 6.500 9.281 -0.925 1.00 0.00 N ATOM 505 CA ASP A 35 5.593 10.365 -1.286 1.00 0.00 C ATOM 506 C ASP A 35 4.292 10.270 -0.495 1.00 0.00 C ATOM 507 O ASP A 35 4.059 9.299 0.223 1.00 0.00 O ATOM 508 CB ASP A 35 5.297 10.332 -2.786 1.00 0.00 C ATOM 509 CG ASP A 35 6.363 11.036 -3.602 1.00 0.00 C ATOM 510 OD1 ASP A 35 6.701 12.191 -3.267 1.00 0.00 O ATOM 511 OD2 ASP A 35 6.859 10.432 -4.576 1.00 0.00 O ATOM 0 H ASP A 35 6.116 8.346 -1.065 1.00 0.00 H new ATOM 0 HA ASP A 35 6.078 11.310 -1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.217 9.296 -3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.331 10.801 -2.973 1.00 0.00 H new ATOM 516 N GLY A 36 3.447 11.287 -0.633 1.00 0.00 N ATOM 517 CA GLY A 36 2.180 11.300 0.075 1.00 0.00 C ATOM 518 C GLY A 36 2.151 12.324 1.193 1.00 0.00 C ATOM 519 O GLY A 36 2.366 13.506 0.929 1.00 0.00 O ATOM 0 H GLY A 36 3.617 12.102 -1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.376 11.513 -0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.988 10.310 0.488 1.00 0.00 H new TER 523 GLY A 36 HETATM 524 ZN ZN A 181 2.037 -2.798 0.070 1.00 0.00 ZN