USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 283 hydrogens (14 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 3 ABA H : A 3 ABA N : A 2 SER C :(H bumps) USER MOD NoAdj-H: A 35 ABA HXT : A 35 ABA OXT : A 35 ABA C :(short bond) USER MOD NoAdj-H: A 35 ABA HN2 : A 35 ABA N : A 34 THR C :(H bumps) USER MOD NoAdj-H: A 35 ABA H : A 35 ABA N : A 34 THR C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ -158:sc= -0.168 (180deg=-0.346) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 18:sc= 0.456 USER MOD Single : A 13 THR OG1 : rot 119:sc= -3.78! USER MOD Single : A 16 GLN : amide:sc= -3.06! C(o=-3.1!,f=-5.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -3.37! C(o=-3.4!,f=-3!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.154 USER MOD Single : A 22 LYS NZ :NH3+ 165:sc= -0.181 (180deg=-0.606) USER MOD Single : A 23 TYR OH : rot 93:sc= 1.22 USER MOD Single : A 26 SER OG : rot 180:sc= 0.296 USER MOD Single : A 30 LYS NZ :NH3+ 148:sc= 0.704 (180deg=-1.62!) USER MOD Single : A 31 THR OG1 : rot 91:sc= -1.48! USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.675 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.218 8.288 7.429 1.00 1.00 N ATOM 2 CA ARG A 1 -4.808 9.438 6.673 1.00 1.00 C ATOM 3 C ARG A 1 -3.749 10.406 6.153 1.00 1.00 C ATOM 4 O ARG A 1 -4.066 11.263 5.346 1.00 1.00 O ATOM 5 CB ARG A 1 -5.823 10.233 7.571 1.00 1.00 C ATOM 6 CG ARG A 1 -7.043 10.699 6.705 1.00 1.00 C ATOM 7 CD ARG A 1 -7.032 12.238 6.482 1.00 1.00 C ATOM 8 NE ARG A 1 -6.876 12.504 5.013 1.00 1.00 N ATOM 9 CZ ARG A 1 -7.878 13.041 4.373 1.00 1.00 C ATOM 10 NH1 ARG A 1 -8.100 14.318 4.507 1.00 1.00 N ATOM 11 NH2 ARG A 1 -8.607 12.255 3.641 1.00 1.00 N ATOM 0 H1 ARG A 1 -4.891 7.495 7.436 1.00 1.00 H new ATOM 0 H2 ARG A 1 -3.334 7.988 6.970 1.00 1.00 H new ATOM 0 H3 ARG A 1 -4.018 8.581 8.407 1.00 1.00 H new ATOM 0 HA ARG A 1 -5.323 9.004 5.816 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -6.167 9.604 8.392 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -5.330 11.097 8.016 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -7.021 10.191 5.741 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -7.971 10.409 7.197 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -7.957 12.681 6.851 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -6.215 12.696 7.039 1.00 1.00 H new ATOM 0 HE ARG A 1 -6.009 12.271 4.528 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -7.495 14.881 5.105 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -8.879 14.755 4.014 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -8.386 11.261 3.584 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -9.401 12.632 3.123 1.00 1.00 H new ATOM 27 N SER A 2 -2.539 10.275 6.628 1.00 1.00 N ATOM 28 CA SER A 2 -1.458 11.169 6.160 1.00 1.00 C ATOM 29 C SER A 2 -0.282 10.254 5.789 1.00 1.00 C ATOM 30 O SER A 2 -0.356 9.063 6.036 1.00 1.00 O ATOM 31 CB SER A 2 -1.057 12.146 7.303 1.00 1.00 C ATOM 32 OG SER A 2 -1.800 11.739 8.454 1.00 1.00 O ATOM 0 H SER A 2 -2.259 9.582 7.322 1.00 1.00 H new ATOM 0 HA SER A 2 -1.766 11.773 5.307 1.00 1.00 H new ATOM 0 HB2 SER A 2 0.015 12.101 7.496 1.00 1.00 H new ATOM 0 HB3 SER A 2 -1.289 13.176 7.034 1.00 1.00 H new ATOM 0 HG SER A 2 -1.581 12.325 9.208 1.00 1.00 H new HETATM 38 N ABA A 3 0.726 10.851 5.201 1.00 1.00 N HETATM 39 CA ABA A 3 1.960 10.114 4.780 1.00 1.00 C HETATM 40 C ABA A 3 2.488 9.197 5.921 1.00 1.00 C HETATM 41 O ABA A 3 2.217 9.464 7.077 1.00 1.00 O HETATM 42 CB ABA A 3 3.010 11.177 4.375 1.00 1.00 C HETATM 43 CG ABA A 3 3.266 12.176 5.530 1.00 1.00 C HETATM 0 HN2 ABA A 3 0.268 11.491 4.552 1.00 1.00 H new HETATM 0 HG3 ABA A 3 3.635 11.637 6.402 1.00 1.00 H new HETATM 0 HG2 ABA A 3 2.336 12.684 5.784 1.00 1.00 H new HETATM 0 HG1 ABA A 3 4.008 12.911 5.218 1.00 1.00 H new HETATM 0 HB3 ABA A 3 2.664 11.717 3.493 1.00 1.00 H new HETATM 0 HB2 ABA A 3 3.944 10.685 4.102 1.00 1.00 H new HETATM 0 HA ABA A 3 1.744 9.455 3.939 1.00 1.00 H new ATOM 51 N ILE A 4 3.218 8.160 5.591 1.00 1.00 N ATOM 52 CA ILE A 4 3.750 7.247 6.643 1.00 1.00 C ATOM 53 C ILE A 4 5.298 7.308 6.747 1.00 1.00 C ATOM 54 O ILE A 4 5.785 8.158 7.465 1.00 1.00 O ATOM 55 CB ILE A 4 3.139 5.794 6.291 1.00 1.00 C ATOM 56 CG1 ILE A 4 4.034 4.546 6.640 1.00 1.00 C ATOM 57 CG2 ILE A 4 2.503 5.707 4.862 1.00 1.00 C ATOM 58 CD1 ILE A 4 4.751 3.943 5.403 1.00 1.00 C ATOM 0 H ILE A 4 3.468 7.908 4.635 1.00 1.00 H new ATOM 0 HA ILE A 4 3.443 7.538 7.648 1.00 1.00 H new ATOM 0 HB ILE A 4 2.321 5.716 7.007 1.00 1.00 H new ATOM 0 HG12 ILE A 4 4.781 4.838 7.378 1.00 1.00 H new ATOM 0 HG13 ILE A 4 3.412 3.779 7.101 1.00 1.00 H new ATOM 0 HG21 ILE A 4 2.114 4.702 4.697 1.00 1.00 H new ATOM 0 HG22 ILE A 4 1.690 6.429 4.781 1.00 1.00 H new ATOM 0 HG23 ILE A 4 3.262 5.930 4.112 1.00 1.00 H new ATOM 0 HD11 ILE A 4 5.351 3.087 5.712 1.00 1.00 H new ATOM 0 HD12 ILE A 4 4.008 3.621 4.673 1.00 1.00 H new ATOM 0 HD13 ILE A 4 5.398 4.697 4.954 1.00 1.00 H new ATOM 70 N ASP A 5 6.031 6.469 6.062 1.00 1.00 N ATOM 71 CA ASP A 5 7.528 6.477 6.137 1.00 1.00 C ATOM 72 C ASP A 5 8.262 6.731 4.801 1.00 1.00 C ATOM 73 O ASP A 5 8.284 7.849 4.328 1.00 1.00 O ATOM 74 CB ASP A 5 7.939 5.117 6.761 1.00 1.00 C ATOM 75 CG ASP A 5 9.398 5.172 7.206 1.00 1.00 C ATOM 76 OD1 ASP A 5 10.223 4.898 6.356 1.00 1.00 O ATOM 77 OD2 ASP A 5 9.591 5.482 8.367 1.00 1.00 O ATOM 0 H ASP A 5 5.647 5.760 5.437 1.00 1.00 H new ATOM 0 HA ASP A 5 7.835 7.328 6.745 1.00 1.00 H new ATOM 0 HB2 ASP A 5 7.298 4.889 7.612 1.00 1.00 H new ATOM 0 HB3 ASP A 5 7.801 4.316 6.034 1.00 1.00 H new ATOM 82 N THR A 6 8.839 5.708 4.225 1.00 1.00 N ATOM 83 CA THR A 6 9.587 5.811 2.933 1.00 1.00 C ATOM 84 C THR A 6 8.807 6.376 1.734 1.00 1.00 C ATOM 85 O THR A 6 9.346 6.461 0.646 1.00 1.00 O ATOM 86 CB THR A 6 10.125 4.393 2.583 1.00 1.00 C ATOM 87 OG1 THR A 6 9.285 3.469 3.272 1.00 1.00 O ATOM 88 CG2 THR A 6 11.489 4.135 3.232 1.00 1.00 C ATOM 0 H THR A 6 8.821 4.765 4.614 1.00 1.00 H new ATOM 0 HA THR A 6 10.377 6.543 3.102 1.00 1.00 H new ATOM 0 HB THR A 6 10.168 4.302 1.498 1.00 1.00 H new ATOM 0 HG1 THR A 6 9.581 2.554 3.083 1.00 1.00 H new ATOM 0 HG21 THR A 6 11.835 3.136 2.967 1.00 1.00 H new ATOM 0 HG22 THR A 6 12.207 4.874 2.876 1.00 1.00 H new ATOM 0 HG23 THR A 6 11.397 4.211 4.315 1.00 1.00 H new ATOM 96 N ILE A 7 7.577 6.741 1.938 1.00 1.00 N ATOM 97 CA ILE A 7 6.734 7.302 0.856 1.00 1.00 C ATOM 98 C ILE A 7 7.074 8.806 0.705 1.00 1.00 C ATOM 99 O ILE A 7 7.799 9.344 1.516 1.00 1.00 O ATOM 100 CB ILE A 7 5.258 7.022 1.298 1.00 1.00 C ATOM 101 CG1 ILE A 7 4.579 8.181 2.096 1.00 1.00 C ATOM 102 CG2 ILE A 7 5.146 5.708 2.138 1.00 1.00 C ATOM 103 CD1 ILE A 7 5.429 8.665 3.291 1.00 1.00 C ATOM 0 H ILE A 7 7.107 6.671 2.841 1.00 1.00 H new ATOM 0 HA ILE A 7 6.899 6.858 -0.126 1.00 1.00 H new ATOM 0 HB ILE A 7 4.721 6.923 0.355 1.00 1.00 H new ATOM 0 HG12 ILE A 7 4.395 9.019 1.424 1.00 1.00 H new ATOM 0 HG13 ILE A 7 3.608 7.845 2.460 1.00 1.00 H new ATOM 0 HG21 ILE A 7 4.107 5.548 2.426 1.00 1.00 H new ATOM 0 HG22 ILE A 7 5.491 4.864 1.541 1.00 1.00 H new ATOM 0 HG23 ILE A 7 5.762 5.795 3.033 1.00 1.00 H new ATOM 0 HD11 ILE A 7 4.906 9.470 3.807 1.00 1.00 H new ATOM 0 HD12 ILE A 7 5.591 7.837 3.981 1.00 1.00 H new ATOM 0 HD13 ILE A 7 6.391 9.030 2.930 1.00 1.00 H new ATOM 115 N PRO A 8 6.572 9.479 -0.306 1.00 1.00 N ATOM 116 CA PRO A 8 6.651 10.958 -0.390 1.00 1.00 C ATOM 117 C PRO A 8 5.994 11.501 0.880 1.00 1.00 C ATOM 118 O PRO A 8 4.826 11.262 1.125 1.00 1.00 O ATOM 119 CB PRO A 8 5.905 11.410 -1.655 1.00 1.00 C ATOM 120 CG PRO A 8 5.098 10.159 -2.052 1.00 1.00 C ATOM 121 CD PRO A 8 5.870 8.951 -1.501 1.00 1.00 C ATOM 0 HA PRO A 8 7.675 11.326 -0.457 1.00 1.00 H new ATOM 0 HB2 PRO A 8 5.255 12.262 -1.457 1.00 1.00 H new ATOM 0 HB3 PRO A 8 6.595 11.712 -2.443 1.00 1.00 H new ATOM 0 HG2 PRO A 8 4.091 10.199 -1.636 1.00 1.00 H new ATOM 0 HG3 PRO A 8 4.994 10.092 -3.135 1.00 1.00 H new ATOM 0 HD2 PRO A 8 5.197 8.135 -1.239 1.00 1.00 H new ATOM 0 HD3 PRO A 8 6.574 8.560 -2.236 1.00 1.00 H new ATOM 129 N LYS A 9 6.756 12.216 1.652 1.00 1.00 N ATOM 130 CA LYS A 9 6.236 12.803 2.928 1.00 1.00 C ATOM 131 C LYS A 9 5.209 13.904 2.590 1.00 1.00 C ATOM 132 O LYS A 9 5.445 15.093 2.703 1.00 1.00 O ATOM 133 CB LYS A 9 7.459 13.370 3.742 1.00 1.00 C ATOM 134 CG LYS A 9 7.342 12.975 5.252 1.00 1.00 C ATOM 135 CD LYS A 9 8.757 13.028 5.923 1.00 1.00 C ATOM 136 CE LYS A 9 8.703 13.708 7.317 1.00 1.00 C ATOM 137 NZ LYS A 9 8.000 12.830 8.310 1.00 1.00 N ATOM 0 H LYS A 9 7.735 12.426 1.456 1.00 1.00 H new ATOM 0 HA LYS A 9 5.732 12.053 3.538 1.00 1.00 H new ATOM 0 HB2 LYS A 9 8.390 12.981 3.329 1.00 1.00 H new ATOM 0 HB3 LYS A 9 7.496 14.455 3.646 1.00 1.00 H new ATOM 0 HG2 LYS A 9 6.661 13.654 5.764 1.00 1.00 H new ATOM 0 HG3 LYS A 9 6.922 11.973 5.344 1.00 1.00 H new ATOM 0 HD2 LYS A 9 9.150 12.016 6.026 1.00 1.00 H new ATOM 0 HD3 LYS A 9 9.446 13.573 5.278 1.00 1.00 H new ATOM 0 HE2 LYS A 9 9.715 13.919 7.663 1.00 1.00 H new ATOM 0 HE3 LYS A 9 8.186 14.665 7.240 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 7.975 13.304 9.236 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 7.028 12.650 7.987 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 8.509 11.927 8.397 1.00 1.00 H new ATOM 151 N SER A 10 4.067 13.460 2.150 1.00 1.00 N ATOM 152 CA SER A 10 2.967 14.383 1.780 1.00 1.00 C ATOM 153 C SER A 10 1.605 13.731 2.071 1.00 1.00 C ATOM 154 O SER A 10 1.250 13.559 3.220 1.00 1.00 O ATOM 155 CB SER A 10 3.144 14.746 0.275 1.00 1.00 C ATOM 156 OG SER A 10 4.206 15.697 0.246 1.00 1.00 O ATOM 0 H SER A 10 3.847 12.471 2.029 1.00 1.00 H new ATOM 0 HA SER A 10 3.001 15.297 2.372 1.00 1.00 H new ATOM 0 HB2 SER A 10 3.388 13.864 -0.317 1.00 1.00 H new ATOM 0 HB3 SER A 10 2.228 15.165 -0.140 1.00 1.00 H new ATOM 0 HG SER A 10 4.706 15.655 1.088 1.00 1.00 H new ATOM 162 N ARG A 11 0.873 13.370 1.045 1.00 1.00 N ATOM 163 CA ARG A 11 -0.463 12.744 1.202 1.00 1.00 C ATOM 164 C ARG A 11 -0.626 11.326 0.629 1.00 1.00 C ATOM 165 O ARG A 11 -1.687 11.023 0.115 1.00 1.00 O ATOM 166 CB ARG A 11 -1.461 13.732 0.554 1.00 1.00 C ATOM 167 CG ARG A 11 -1.155 13.892 -0.983 1.00 1.00 C ATOM 168 CD ARG A 11 -1.157 15.360 -1.524 1.00 1.00 C ATOM 169 NE ARG A 11 -0.977 16.372 -0.428 1.00 1.00 N ATOM 170 CZ ARG A 11 -1.766 17.405 -0.379 1.00 1.00 C ATOM 171 NH1 ARG A 11 -1.421 18.454 -1.056 1.00 1.00 N ATOM 172 NH2 ARG A 11 -2.843 17.317 0.340 1.00 1.00 N ATOM 0 H ARG A 11 1.164 13.491 0.075 1.00 1.00 H new ATOM 0 HA ARG A 11 -0.640 12.580 2.265 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -2.481 13.372 0.693 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -1.395 14.702 1.047 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -0.180 13.449 -1.189 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -1.892 13.316 -1.544 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -0.359 15.476 -2.257 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -2.096 15.552 -2.043 1.00 1.00 H new ATOM 0 HE ARG A 11 -0.244 16.250 0.270 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -0.559 18.449 -1.601 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -2.012 19.285 -1.045 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.050 16.456 0.846 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.483 18.109 0.399 1.00 1.00 H new ATOM 186 N CYS A 12 0.372 10.489 0.723 1.00 1.00 N ATOM 187 CA CYS A 12 0.226 9.113 0.171 1.00 1.00 C ATOM 188 C CYS A 12 0.419 8.186 1.360 1.00 1.00 C ATOM 189 O CYS A 12 1.334 8.350 2.142 1.00 1.00 O ATOM 190 CB CYS A 12 1.292 8.836 -0.897 1.00 1.00 C ATOM 191 SG CYS A 12 2.828 8.065 -0.325 1.00 1.00 S ATOM 0 H CYS A 12 1.273 10.696 1.154 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.742 8.973 -0.310 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.852 8.194 -1.660 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.544 9.780 -1.381 1.00 1.00 H new ATOM 196 N THR A 13 -0.461 7.240 1.488 1.00 1.00 N ATOM 197 CA THR A 13 -0.382 6.285 2.608 1.00 1.00 C ATOM 198 C THR A 13 -0.912 4.939 2.177 1.00 1.00 C ATOM 199 O THR A 13 -1.798 4.925 1.345 1.00 1.00 O ATOM 200 CB THR A 13 -1.223 6.855 3.776 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.461 6.155 3.866 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.768 8.267 3.541 1.00 1.00 C ATOM 0 H THR A 13 -1.243 7.090 0.851 1.00 1.00 H new ATOM 0 HA THR A 13 0.652 6.149 2.925 1.00 1.00 H new ATOM 0 HB THR A 13 -0.540 6.792 4.623 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.528 5.721 4.742 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.344 8.584 4.410 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.938 8.956 3.385 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.411 8.267 2.661 1.00 1.00 H new ATOM 210 N ALA A 14 -0.435 3.863 2.733 1.00 1.00 N ATOM 211 CA ALA A 14 -1.003 2.562 2.282 1.00 1.00 C ATOM 212 C ALA A 14 -2.483 2.569 2.737 1.00 1.00 C ATOM 213 O ALA A 14 -3.281 1.736 2.357 1.00 1.00 O ATOM 214 CB ALA A 14 -0.251 1.398 2.958 1.00 1.00 C ATOM 0 H ALA A 14 0.291 3.822 3.449 1.00 1.00 H new ATOM 0 HA ALA A 14 -0.913 2.434 1.203 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.672 0.450 2.623 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.804 1.442 2.689 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.353 1.479 4.040 1.00 1.00 H new ATOM 220 N PHE A 15 -2.817 3.533 3.557 1.00 1.00 N ATOM 221 CA PHE A 15 -4.194 3.683 4.086 1.00 1.00 C ATOM 222 C PHE A 15 -5.062 4.400 3.050 1.00 1.00 C ATOM 223 O PHE A 15 -6.211 4.689 3.309 1.00 1.00 O ATOM 224 CB PHE A 15 -4.118 4.493 5.386 1.00 1.00 C ATOM 225 CG PHE A 15 -2.731 4.349 6.043 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.171 3.106 6.242 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.016 5.466 6.408 1.00 1.00 C ATOM 228 CE1 PHE A 15 -0.919 2.990 6.792 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.766 5.360 6.957 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.204 4.115 7.156 1.00 1.00 C ATOM 0 H PHE A 15 -2.164 4.243 3.889 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.641 2.710 4.288 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.318 5.544 5.177 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.889 4.153 6.077 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.720 2.219 5.964 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.448 6.444 6.259 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.489 2.011 6.942 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.220 6.250 7.234 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.781 4.022 7.590 1.00 1.00 H new ATOM 240 N GLN A 16 -4.459 4.701 1.924 1.00 1.00 N ATOM 241 CA GLN A 16 -5.133 5.386 0.781 1.00 1.00 C ATOM 242 C GLN A 16 -4.421 5.129 -0.561 1.00 1.00 C ATOM 243 O GLN A 16 -5.022 4.583 -1.464 1.00 1.00 O ATOM 244 CB GLN A 16 -5.192 6.905 0.976 1.00 1.00 C ATOM 245 CG GLN A 16 -4.696 7.337 2.346 1.00 1.00 C ATOM 246 CD GLN A 16 -5.000 8.813 2.568 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.926 9.341 3.658 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.350 9.532 1.548 1.00 1.00 N ATOM 0 H GLN A 16 -3.478 4.487 1.747 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.138 4.966 0.756 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.592 7.390 0.206 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.219 7.246 0.841 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.175 6.738 3.121 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.623 7.162 2.425 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -5.418 9.107 0.623 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.557 10.523 1.670 1.00 1.00 H new ATOM 257 N CYS A 17 -3.164 5.526 -0.657 1.00 1.00 N ATOM 258 CA CYS A 17 -2.324 5.360 -1.911 1.00 1.00 C ATOM 259 C CYS A 17 -2.682 4.157 -2.738 1.00 1.00 C ATOM 260 O CYS A 17 -2.773 4.223 -3.954 1.00 1.00 O ATOM 261 CB CYS A 17 -0.765 5.173 -1.677 1.00 1.00 C ATOM 262 SG CYS A 17 0.251 5.707 -3.099 1.00 1.00 S ATOM 0 H CYS A 17 -2.664 5.976 0.110 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.547 6.305 -2.406 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.467 5.739 -0.794 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.560 4.123 -1.467 1.00 1.00 H new ATOM 267 N LYS A 18 -2.834 3.110 -1.982 1.00 1.00 N ATOM 268 CA LYS A 18 -3.185 1.779 -2.533 1.00 1.00 C ATOM 269 C LYS A 18 -3.458 0.713 -1.455 1.00 1.00 C ATOM 270 O LYS A 18 -2.656 -0.173 -1.224 1.00 1.00 O ATOM 271 CB LYS A 18 -2.016 1.343 -3.466 1.00 1.00 C ATOM 272 CG LYS A 18 -2.577 0.371 -4.517 1.00 1.00 C ATOM 273 CD LYS A 18 -3.734 1.090 -5.297 1.00 1.00 C ATOM 274 CE LYS A 18 -3.458 1.077 -6.770 1.00 1.00 C ATOM 275 NZ LYS A 18 -4.056 -0.152 -7.388 1.00 1.00 N ATOM 0 H LYS A 18 -2.725 3.125 -0.968 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.124 1.865 -3.081 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -1.572 2.212 -3.951 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.227 0.863 -2.887 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.790 0.064 -5.206 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.950 -0.533 -4.035 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.682 0.592 -5.094 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -3.832 2.118 -4.948 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -3.876 1.970 -7.236 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -2.383 1.098 -6.948 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -3.862 -0.156 -8.410 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -3.637 -0.998 -6.952 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -5.084 -0.154 -7.231 1.00 1.00 H new ATOM 289 N HIS A 19 -4.614 0.850 -0.865 1.00 1.00 N ATOM 290 CA HIS A 19 -5.117 -0.051 0.218 1.00 1.00 C ATOM 291 C HIS A 19 -4.639 -1.522 0.239 1.00 1.00 C ATOM 292 O HIS A 19 -3.595 -1.840 0.782 1.00 1.00 O ATOM 293 CB HIS A 19 -6.658 0.013 0.135 1.00 1.00 C ATOM 294 CG HIS A 19 -7.111 1.316 0.772 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.152 1.437 2.061 1.00 1.00 N ATOM 296 CD2 HIS A 19 -7.511 2.480 0.164 1.00 1.00 C ATOM 297 CE1 HIS A 19 -7.572 2.663 2.188 1.00 1.00 C ATOM 298 NE2 HIS A 19 -7.808 3.345 1.095 1.00 1.00 N ATOM 0 H HIS A 19 -5.269 1.595 -1.104 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.688 0.323 1.148 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -6.986 -0.037 -0.903 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.103 -0.838 0.651 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.570 2.650 -0.901 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.721 3.103 3.163 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -8.139 4.305 0.997 1.00 1.00 H new ATOM 306 N SER A 20 -5.403 -2.400 -0.352 1.00 1.00 N ATOM 307 CA SER A 20 -5.050 -3.852 -0.391 1.00 1.00 C ATOM 308 C SER A 20 -3.836 -4.198 -1.267 1.00 1.00 C ATOM 309 O SER A 20 -3.783 -5.238 -1.898 1.00 1.00 O ATOM 310 CB SER A 20 -6.327 -4.627 -0.871 1.00 1.00 C ATOM 311 OG SER A 20 -7.410 -3.696 -0.771 1.00 1.00 O ATOM 0 H SER A 20 -6.278 -2.168 -0.821 1.00 1.00 H new ATOM 0 HA SER A 20 -4.743 -4.150 0.612 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.208 -4.980 -1.895 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.508 -5.505 -0.251 1.00 1.00 H new ATOM 0 HG SER A 20 -8.240 -4.128 -1.062 1.00 1.00 H new ATOM 317 N ALA A 21 -2.872 -3.325 -1.306 1.00 1.00 N ATOM 318 CA ALA A 21 -1.658 -3.573 -2.113 1.00 1.00 C ATOM 319 C ALA A 21 -0.468 -3.116 -1.326 1.00 1.00 C ATOM 320 O ALA A 21 0.623 -3.222 -1.838 1.00 1.00 O ATOM 321 CB ALA A 21 -1.734 -2.804 -3.410 1.00 1.00 C ATOM 0 H ALA A 21 -2.878 -2.437 -0.803 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.575 -4.635 -2.342 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.836 -2.993 -3.998 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.610 -3.126 -3.973 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.811 -1.738 -3.197 1.00 1.00 H new ATOM 327 N LYS A 22 -0.651 -2.621 -0.127 1.00 1.00 N ATOM 328 CA LYS A 22 0.570 -2.186 0.606 1.00 1.00 C ATOM 329 C LYS A 22 1.592 -3.331 0.551 1.00 1.00 C ATOM 330 O LYS A 22 2.714 -3.150 0.132 1.00 1.00 O ATOM 331 CB LYS A 22 0.170 -1.818 2.082 1.00 1.00 C ATOM 332 CG LYS A 22 -0.379 -3.008 2.927 1.00 1.00 C ATOM 333 CD LYS A 22 -0.708 -2.468 4.346 1.00 1.00 C ATOM 334 CE LYS A 22 -0.873 -3.591 5.403 1.00 1.00 C ATOM 335 NZ LYS A 22 0.300 -4.523 5.403 1.00 1.00 N ATOM 0 H LYS A 22 -1.543 -2.504 0.353 1.00 1.00 H new ATOM 0 HA LYS A 22 1.020 -1.302 0.155 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.042 -1.404 2.587 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.585 -1.032 2.054 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.271 -3.428 2.462 1.00 1.00 H new ATOM 0 HG3 LYS A 22 0.358 -3.809 2.984 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.086 -1.792 4.664 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.626 -1.882 4.301 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -0.986 -3.147 6.392 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.785 -4.152 5.199 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 0.287 -5.098 6.269 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 0.248 -5.147 4.573 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 1.181 -3.972 5.367 1.00 1.00 H new ATOM 349 N TYR A 23 1.129 -4.483 0.944 1.00 1.00 N ATOM 350 CA TYR A 23 1.984 -5.705 0.961 1.00 1.00 C ATOM 351 C TYR A 23 2.464 -6.097 -0.437 1.00 1.00 C ATOM 352 O TYR A 23 3.286 -6.977 -0.586 1.00 1.00 O ATOM 353 CB TYR A 23 1.170 -6.844 1.582 1.00 1.00 C ATOM 354 CG TYR A 23 -0.239 -6.988 0.961 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.317 -6.274 1.457 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.462 -7.866 -0.085 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.577 -6.437 0.927 1.00 1.00 C ATOM 358 CE2 TYR A 23 -1.728 -8.026 -0.614 1.00 1.00 C ATOM 359 CZ TYR A 23 -2.794 -7.315 -0.110 1.00 1.00 C ATOM 360 OH TYR A 23 -4.065 -7.479 -0.620 1.00 1.00 O ATOM 0 H TYR A 23 0.172 -4.634 1.262 1.00 1.00 H new ATOM 0 HA TYR A 23 2.879 -5.501 1.549 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.713 -7.781 1.458 1.00 1.00 H new ATOM 0 HB3 TYR A 23 1.073 -6.671 2.654 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.167 -5.580 2.271 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.363 -8.432 -0.492 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.404 -5.870 1.329 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -1.883 -8.715 -1.431 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.196 -6.867 -1.374 1.00 1.00 H new ATOM 370 N ARG A 24 1.925 -5.441 -1.419 1.00 1.00 N ATOM 371 CA ARG A 24 2.305 -5.717 -2.815 1.00 1.00 C ATOM 372 C ARG A 24 3.341 -4.728 -3.293 1.00 1.00 C ATOM 373 O ARG A 24 4.204 -5.123 -4.048 1.00 1.00 O ATOM 374 CB ARG A 24 1.054 -5.641 -3.647 1.00 1.00 C ATOM 375 CG ARG A 24 0.451 -7.057 -3.738 1.00 1.00 C ATOM 376 CD ARG A 24 -1.024 -6.979 -4.131 1.00 1.00 C ATOM 377 NE ARG A 24 -1.195 -5.813 -5.053 1.00 1.00 N ATOM 378 CZ ARG A 24 -1.130 -6.024 -6.327 1.00 1.00 C ATOM 379 NH1 ARG A 24 -2.212 -6.409 -6.923 1.00 1.00 N ATOM 380 NH2 ARG A 24 0.016 -5.841 -6.908 1.00 1.00 N ATOM 0 H ARG A 24 1.222 -4.710 -1.305 1.00 1.00 H new ATOM 0 HA ARG A 24 2.752 -6.707 -2.902 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.339 -4.951 -3.197 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.282 -5.260 -4.642 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.000 -7.647 -4.472 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.553 -7.566 -2.779 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.337 -7.901 -4.620 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.649 -6.860 -3.246 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.359 -4.876 -4.686 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -3.072 -6.535 -6.388 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -2.205 -6.587 -7.927 1.00 1.00 H new ATOM 0 HH21 ARG A 24 0.823 -5.542 -6.361 1.00 1.00 H new ATOM 0 HH22 ARG A 24 0.110 -5.997 -7.912 1.00 1.00 H new ATOM 394 N LEU A 25 3.250 -3.489 -2.888 1.00 1.00 N ATOM 395 CA LEU A 25 4.284 -2.549 -3.359 1.00 1.00 C ATOM 396 C LEU A 25 5.228 -2.387 -2.192 1.00 1.00 C ATOM 397 O LEU A 25 6.412 -2.641 -2.279 1.00 1.00 O ATOM 398 CB LEU A 25 3.711 -1.160 -3.727 1.00 1.00 C ATOM 399 CG LEU A 25 2.195 -1.015 -3.824 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.493 -2.149 -4.582 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.665 -0.728 -2.441 1.00 1.00 C ATOM 0 H LEU A 25 2.530 -3.106 -2.275 1.00 1.00 H new ATOM 0 HA LEU A 25 4.755 -2.938 -4.262 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.069 -0.444 -2.987 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.137 -0.866 -4.686 1.00 1.00 H new ATOM 0 HG LEU A 25 1.952 -0.167 -4.464 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.419 -1.963 -4.601 1.00 1.00 H new ATOM 0 HD12 LEU A 25 1.872 -2.193 -5.603 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.688 -3.097 -4.081 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.581 -0.620 -2.482 1.00 1.00 H new ATOM 0 HD22 LEU A 25 1.922 -1.551 -1.775 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.108 0.195 -2.066 1.00 1.00 H new ATOM 413 N SER A 26 4.649 -1.952 -1.114 1.00 1.00 N ATOM 414 CA SER A 26 5.420 -1.727 0.128 1.00 1.00 C ATOM 415 C SER A 26 4.432 -1.174 1.144 1.00 1.00 C ATOM 416 O SER A 26 4.060 -1.770 2.136 1.00 1.00 O ATOM 417 CB SER A 26 6.546 -0.709 -0.170 1.00 1.00 C ATOM 418 OG SER A 26 5.967 0.086 -1.209 1.00 1.00 O ATOM 0 H SER A 26 3.654 -1.739 -1.042 1.00 1.00 H new ATOM 0 HA SER A 26 5.883 -2.637 0.509 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.798 -0.112 0.707 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.463 -1.200 -0.496 1.00 1.00 H new ATOM 0 HG SER A 26 6.603 0.780 -1.483 1.00 1.00 H new ATOM 424 N PHE A 27 4.060 0.018 0.754 1.00 1.00 N ATOM 425 CA PHE A 27 3.108 0.893 1.492 1.00 1.00 C ATOM 426 C PHE A 27 2.430 1.940 0.585 1.00 1.00 C ATOM 427 O PHE A 27 1.222 2.068 0.547 1.00 1.00 O ATOM 428 CB PHE A 27 3.852 1.642 2.581 1.00 1.00 C ATOM 429 CG PHE A 27 4.331 0.680 3.670 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.461 0.178 4.618 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.657 0.290 3.702 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.909 -0.700 5.579 1.00 1.00 C ATOM 433 CE2 PHE A 27 6.104 -0.587 4.661 1.00 1.00 C ATOM 434 CZ PHE A 27 5.232 -1.087 5.603 1.00 1.00 C ATOM 0 H PHE A 27 4.405 0.443 -0.106 1.00 1.00 H new ATOM 0 HA PHE A 27 2.337 0.240 1.901 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.706 2.166 2.151 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.201 2.399 3.018 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.423 0.476 4.605 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.347 0.678 2.967 1.00 1.00 H new ATOM 0 HE1 PHE A 27 3.222 -1.087 6.317 1.00 1.00 H new ATOM 0 HE2 PHE A 27 7.142 -0.885 4.676 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.583 -1.778 6.356 1.00 1.00 H new ATOM 444 N CYS A 28 3.258 2.653 -0.126 1.00 1.00 N ATOM 445 CA CYS A 28 2.776 3.723 -1.052 1.00 1.00 C ATOM 446 C CYS A 28 3.176 3.365 -2.483 1.00 1.00 C ATOM 447 O CYS A 28 4.170 2.701 -2.699 1.00 1.00 O ATOM 448 CB CYS A 28 3.411 5.035 -0.586 1.00 1.00 C ATOM 449 SG CYS A 28 2.391 6.207 0.361 1.00 1.00 S ATOM 0 H CYS A 28 4.271 2.538 -0.105 1.00 1.00 H new ATOM 0 HA CYS A 28 1.691 3.824 -1.039 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.280 4.785 0.023 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.781 5.556 -1.469 1.00 1.00 H new ATOM 454 N ARG A 29 2.380 3.821 -3.414 1.00 1.00 N ATOM 455 CA ARG A 29 2.627 3.554 -4.866 1.00 1.00 C ATOM 456 C ARG A 29 1.804 4.370 -5.904 1.00 1.00 C ATOM 457 O ARG A 29 2.226 5.417 -6.331 1.00 1.00 O ATOM 458 CB ARG A 29 2.412 2.049 -5.069 1.00 1.00 C ATOM 459 CG ARG A 29 3.351 1.541 -6.166 1.00 1.00 C ATOM 460 CD ARG A 29 2.631 1.451 -7.503 1.00 1.00 C ATOM 461 NE ARG A 29 1.591 0.386 -7.363 1.00 1.00 N ATOM 462 CZ ARG A 29 1.206 -0.281 -8.407 1.00 1.00 C ATOM 463 NH1 ARG A 29 0.373 0.325 -9.203 1.00 1.00 N ATOM 464 NH2 ARG A 29 1.669 -1.478 -8.574 1.00 1.00 N ATOM 0 H ARG A 29 1.549 4.381 -3.226 1.00 1.00 H new ATOM 0 HA ARG A 29 3.642 3.893 -5.073 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.602 1.515 -4.138 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.376 1.853 -5.344 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.207 2.210 -6.255 1.00 1.00 H new ATOM 0 HG3 ARG A 29 3.739 0.560 -5.892 1.00 1.00 H new ATOM 0 HD2 ARG A 29 2.174 2.406 -7.761 1.00 1.00 H new ATOM 0 HD3 ARG A 29 3.330 1.206 -8.303 1.00 1.00 H new ATOM 0 HE ARG A 29 1.185 0.184 -6.449 1.00 1.00 H new ATOM 0 HH11 ARG A 29 0.060 1.272 -8.989 1.00 1.00 H new ATOM 0 HH12 ARG A 29 0.033 -0.147 -10.041 1.00 1.00 H new ATOM 0 HH21 ARG A 29 2.319 -1.873 -7.894 1.00 1.00 H new ATOM 0 HH22 ARG A 29 1.384 -2.026 -9.385 1.00 1.00 H new ATOM 478 N LYS A 30 0.644 3.899 -6.287 1.00 1.00 N ATOM 479 CA LYS A 30 -0.222 4.608 -7.300 1.00 1.00 C ATOM 480 C LYS A 30 -0.501 6.119 -7.077 1.00 1.00 C ATOM 481 O LYS A 30 -0.836 6.845 -7.999 1.00 1.00 O ATOM 482 CB LYS A 30 -1.536 3.790 -7.355 1.00 1.00 C ATOM 483 CG LYS A 30 -2.577 4.423 -8.315 1.00 1.00 C ATOM 484 CD LYS A 30 -3.717 5.119 -7.489 1.00 1.00 C ATOM 485 CE LYS A 30 -3.651 6.667 -7.568 1.00 1.00 C ATOM 486 NZ LYS A 30 -3.254 7.123 -8.936 1.00 1.00 N ATOM 0 H LYS A 30 0.244 3.029 -5.934 1.00 1.00 H new ATOM 0 HA LYS A 30 0.327 4.638 -8.241 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.316 2.773 -7.679 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -1.962 3.721 -6.354 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.090 5.151 -8.963 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.002 3.655 -8.961 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -4.686 4.781 -7.857 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.647 4.809 -6.446 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -4.622 7.089 -7.309 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.936 7.041 -6.835 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.710 8.034 -9.144 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -2.221 7.235 -8.979 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.555 6.417 -9.638 1.00 1.00 H new ATOM 500 N THR A 31 -0.372 6.530 -5.851 1.00 1.00 N ATOM 501 CA THR A 31 -0.594 7.957 -5.401 1.00 1.00 C ATOM 502 C THR A 31 0.731 8.572 -4.901 1.00 1.00 C ATOM 503 O THR A 31 0.849 9.705 -4.478 1.00 1.00 O ATOM 504 CB THR A 31 -1.596 7.857 -4.318 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.572 6.928 -4.796 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.363 9.145 -4.112 1.00 1.00 C ATOM 0 H THR A 31 -0.106 5.907 -5.089 1.00 1.00 H new ATOM 0 HA THR A 31 -0.941 8.606 -6.205 1.00 1.00 H new ATOM 0 HB THR A 31 -1.087 7.589 -3.392 1.00 1.00 H new ATOM 0 HG1 THR A 31 -2.328 6.022 -4.513 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.084 9.014 -3.305 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.669 9.944 -3.852 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.889 9.406 -5.030 1.00 1.00 H new ATOM 514 N CYS A 32 1.661 7.690 -4.997 1.00 1.00 N ATOM 515 CA CYS A 32 3.070 7.844 -4.635 1.00 1.00 C ATOM 516 C CYS A 32 3.923 7.849 -5.926 1.00 1.00 C ATOM 517 O CYS A 32 3.430 7.700 -7.027 1.00 1.00 O ATOM 518 CB CYS A 32 3.259 6.679 -3.685 1.00 1.00 C ATOM 519 SG CYS A 32 1.985 6.463 -2.414 1.00 1.00 S ATOM 0 H CYS A 32 1.464 6.757 -5.358 1.00 1.00 H new ATOM 0 HA CYS A 32 3.376 8.771 -4.151 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.314 5.763 -4.274 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.222 6.796 -3.188 1.00 1.00 H new ATOM 524 N GLY A 33 5.197 8.050 -5.743 1.00 1.00 N ATOM 525 CA GLY A 33 6.174 8.082 -6.882 1.00 1.00 C ATOM 526 C GLY A 33 7.350 7.210 -6.464 1.00 1.00 C ATOM 527 O GLY A 33 8.488 7.474 -6.798 1.00 1.00 O ATOM 0 H GLY A 33 5.620 8.198 -4.827 1.00 1.00 H new ATOM 0 HA2 GLY A 33 5.717 7.705 -7.797 1.00 1.00 H new ATOM 0 HA3 GLY A 33 6.500 9.102 -7.086 1.00 1.00 H new ATOM 531 N THR A 34 7.003 6.185 -5.728 1.00 1.00 N ATOM 532 CA THR A 34 8.032 5.222 -5.218 1.00 1.00 C ATOM 533 C THR A 34 8.161 3.862 -5.955 1.00 1.00 C ATOM 534 O THR A 34 9.082 3.717 -6.734 1.00 1.00 O ATOM 535 CB THR A 34 7.716 5.051 -3.662 1.00 1.00 C ATOM 536 OG1 THR A 34 7.710 3.684 -3.281 1.00 1.00 O ATOM 537 CG2 THR A 34 6.294 5.461 -3.268 1.00 1.00 C ATOM 0 H THR A 34 6.044 5.970 -5.455 1.00 1.00 H new ATOM 0 HA THR A 34 9.019 5.642 -5.414 1.00 1.00 H new ATOM 0 HB THR A 34 8.484 5.666 -3.193 1.00 1.00 H new ATOM 0 HG1 THR A 34 7.515 3.612 -2.323 1.00 1.00 H new ATOM 0 HG21 THR A 34 6.157 5.316 -2.196 1.00 1.00 H new ATOM 0 HG22 THR A 34 6.136 6.511 -3.515 1.00 1.00 H new ATOM 0 HG23 THR A 34 5.575 4.848 -3.812 1.00 1.00 H new HETATM 545 N ABA A 35 7.281 2.928 -5.703 1.00 1.00 N HETATM 546 CA ABA A 35 7.315 1.566 -6.354 1.00 1.00 C HETATM 547 C ABA A 35 6.126 1.284 -7.320 1.00 1.00 C HETATM 548 O ABA A 35 5.721 2.231 -7.974 1.00 1.00 O HETATM 549 CB ABA A 35 7.370 0.550 -5.162 1.00 1.00 C HETATM 550 CG ABA A 35 7.772 -0.878 -5.601 1.00 1.00 C HETATM 551 OXT ABA A 35 5.663 0.151 -7.373 1.00 1.00 O HETATM 0 HG3 ABA A 35 8.761 -0.853 -6.059 1.00 1.00 H new HETATM 0 HG2 ABA A 35 7.047 -1.254 -6.323 1.00 1.00 H new HETATM 0 HG1 ABA A 35 7.792 -1.534 -4.731 1.00 1.00 H new HETATM 0 HB3 ABA A 35 6.394 0.514 -4.678 1.00 1.00 H new HETATM 0 HB2 ABA A 35 8.082 0.909 -4.419 1.00 1.00 H new HETATM 0 HA ABA A 35 8.180 1.482 -7.012 1.00 1.00 H new TER 559 ABA A 35