USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 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 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN :FLIP amide:sc= -1.24 F(o=-2.7,f=-2.1) USER MOD Set 1.2: A 20 SER OG : rot -100:sc= -0.876 USER MOD Single : A 1 ARG N :NH3+ -115:sc= 0.246 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00322 USER MOD Single : A 6 THR OG1 : rot -44:sc= 0.981 USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= -0.0103 (180deg=-0.268) USER MOD Single : A 10 SER OG : rot 172:sc= -0.787 USER MOD Single : A 13 THR OG1 : rot -144:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.308 X(o=-0.31,f=-0.098) USER MOD Single : A 21 MET CE :methyl 151:sc= -2.73 (180deg=-4.96!) USER MOD Single : A 22 DNP NG :NH3+ -171:sc= 0 (180deg=-0.0549) USER MOD Single : A 23 TYR OH : rot 166:sc= 0.587 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0253 USER MOD Single : A 30 LYS NZ :NH3+ -117:sc= -0.79! (180deg=-7.09!) USER MOD Single : A 31 THR OG1 : rot 89:sc= 0.84 USER MOD Single : A 34 THR OG1 : rot -144:sc= -2.37! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.192 17.999 -0.070 1.00 1.00 N ATOM 2 CA ARG A 1 -0.785 17.200 -1.187 1.00 1.00 C ATOM 3 C ARG A 1 -1.735 16.208 -0.522 1.00 1.00 C ATOM 4 O ARG A 1 -1.577 15.976 0.660 1.00 1.00 O ATOM 5 CB ARG A 1 0.310 16.409 -1.958 1.00 1.00 C ATOM 6 CG ARG A 1 1.118 17.283 -2.951 1.00 1.00 C ATOM 7 CD ARG A 1 0.333 17.421 -4.280 1.00 1.00 C ATOM 8 NE ARG A 1 1.198 18.133 -5.275 1.00 1.00 N ATOM 9 CZ ARG A 1 0.718 19.143 -5.934 1.00 1.00 C ATOM 10 NH1 ARG A 1 0.041 18.890 -7.011 1.00 1.00 N ATOM 11 NH2 ARG A 1 0.936 20.340 -5.482 1.00 1.00 N ATOM 0 H1 ARG A 1 -0.495 18.990 -0.153 1.00 1.00 H new ATOM 0 H2 ARG A 1 -0.514 17.614 0.841 1.00 1.00 H new ATOM 0 H3 ARG A 1 0.846 17.949 -0.120 1.00 1.00 H new ATOM 0 HA ARG A 1 -1.284 17.852 -1.904 1.00 1.00 H new ATOM 0 HB2 ARG A 1 0.996 15.959 -1.240 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -0.160 15.592 -2.505 1.00 1.00 H new ATOM 0 HG2 ARG A 1 1.299 18.268 -2.520 1.00 1.00 H new ATOM 0 HG3 ARG A 1 2.093 16.832 -3.138 1.00 1.00 H new ATOM 0 HD2 ARG A 1 0.053 16.438 -4.658 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -0.591 17.975 -4.117 1.00 1.00 H new ATOM 0 HE ARG A 1 2.158 17.826 -5.433 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -0.097 17.925 -7.312 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -0.353 19.656 -7.557 1.00 1.00 H new ATOM 0 HH21 ARG A 1 1.475 20.472 -4.626 1.00 1.00 H new ATOM 0 HH22 ARG A 1 0.569 21.149 -5.983 1.00 1.00 H new ATOM 27 N SER A 2 -2.658 15.669 -1.268 1.00 1.00 N ATOM 28 CA SER A 2 -3.623 14.689 -0.689 1.00 1.00 C ATOM 29 C SER A 2 -3.581 13.491 -1.632 1.00 1.00 C ATOM 30 O SER A 2 -3.607 13.679 -2.835 1.00 1.00 O ATOM 31 CB SER A 2 -5.010 15.342 -0.660 1.00 1.00 C ATOM 32 OG SER A 2 -4.737 16.608 -0.069 1.00 1.00 O ATOM 0 H SER A 2 -2.787 15.866 -2.260 1.00 1.00 H new ATOM 0 HA SER A 2 -3.385 14.382 0.330 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.433 15.443 -1.659 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.720 14.762 -0.070 1.00 1.00 H new ATOM 0 HG SER A 2 -5.568 17.123 -0.000 1.00 1.00 H new ATOM 38 N CYS A 3 -3.512 12.312 -1.084 1.00 1.00 N ATOM 39 CA CYS A 3 -3.461 11.068 -1.879 1.00 1.00 C ATOM 40 C CYS A 3 -4.151 10.022 -0.995 1.00 1.00 C ATOM 41 O CYS A 3 -4.057 10.108 0.217 1.00 1.00 O ATOM 42 CB CYS A 3 -1.989 10.781 -2.122 1.00 1.00 C ATOM 43 SG CYS A 3 -0.933 10.801 -0.650 1.00 1.00 S ATOM 0 H CYS A 3 -3.488 12.161 -0.076 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.954 11.097 -2.851 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.902 9.804 -2.596 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.607 11.515 -2.831 1.00 1.00 H new ATOM 48 N ILE A 4 -4.816 9.094 -1.621 1.00 1.00 N ATOM 49 CA ILE A 4 -5.537 8.017 -0.896 1.00 1.00 C ATOM 50 C ILE A 4 -5.272 6.613 -1.454 1.00 1.00 C ATOM 51 O ILE A 4 -4.839 6.427 -2.576 1.00 1.00 O ATOM 52 CB ILE A 4 -7.070 8.340 -0.967 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.571 8.535 -2.444 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.376 9.637 -0.194 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.844 7.193 -3.174 1.00 1.00 C ATOM 0 H ILE A 4 -4.891 9.038 -2.637 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.172 7.999 0.131 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.586 7.487 -0.526 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.484 9.130 -2.436 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.826 9.101 -3.003 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.443 9.851 -0.250 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.085 9.516 0.849 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.817 10.463 -0.633 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.187 7.394 -4.189 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.927 6.606 -3.211 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.610 6.635 -2.636 1.00 1.00 H new ATOM 67 N ASP A 5 -5.546 5.688 -0.591 1.00 1.00 N ATOM 68 CA ASP A 5 -5.422 4.239 -0.823 1.00 1.00 C ATOM 69 C ASP A 5 -6.689 3.872 -1.590 1.00 1.00 C ATOM 70 O ASP A 5 -7.658 4.609 -1.605 1.00 1.00 O ATOM 71 CB ASP A 5 -5.464 3.485 0.464 1.00 1.00 C ATOM 72 CG ASP A 5 -4.422 4.004 1.415 1.00 1.00 C ATOM 73 OD1 ASP A 5 -4.354 5.195 1.645 1.00 1.00 O ATOM 74 OD2 ASP A 5 -3.712 3.152 1.885 1.00 1.00 O ATOM 0 H ASP A 5 -5.880 5.907 0.347 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.489 4.003 -1.335 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.453 3.577 0.914 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.297 2.424 0.276 1.00 1.00 H new ATOM 79 N THR A 6 -6.650 2.737 -2.207 1.00 1.00 N ATOM 80 CA THR A 6 -7.826 2.265 -2.981 1.00 1.00 C ATOM 81 C THR A 6 -7.719 0.750 -2.992 1.00 1.00 C ATOM 82 O THR A 6 -8.166 0.085 -3.911 1.00 1.00 O ATOM 83 CB THR A 6 -7.728 2.921 -4.379 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.789 2.378 -5.149 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.441 2.552 -5.139 1.00 1.00 C ATOM 0 H THR A 6 -5.848 2.106 -2.211 1.00 1.00 H new ATOM 0 HA THR A 6 -8.800 2.534 -2.571 1.00 1.00 H new ATOM 0 HB THR A 6 -7.754 4.002 -4.242 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.833 1.409 -5.008 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.438 3.046 -6.111 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.573 2.876 -4.564 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.399 1.472 -5.281 1.00 1.00 H new ATOM 93 N ILE A 7 -7.118 0.275 -1.939 1.00 1.00 N ATOM 94 CA ILE A 7 -6.911 -1.191 -1.775 1.00 1.00 C ATOM 95 C ILE A 7 -7.528 -1.606 -0.432 1.00 1.00 C ATOM 96 O ILE A 7 -7.679 -0.778 0.442 1.00 1.00 O ATOM 97 CB ILE A 7 -5.388 -1.408 -1.821 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.978 -2.891 -1.926 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.772 -0.843 -0.541 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.272 -3.440 -3.336 1.00 1.00 C ATOM 0 H ILE A 7 -6.757 0.846 -1.175 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.384 -1.795 -2.550 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.028 -0.902 -2.717 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.916 -2.996 -1.704 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.519 -3.476 -1.182 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.692 -0.991 -0.561 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -4.991 0.222 -0.471 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.193 -1.357 0.323 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.975 -4.488 -3.388 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.338 -3.354 -3.545 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.711 -2.867 -4.074 1.00 1.00 H new ATOM 112 N PRO A 8 -7.870 -2.858 -0.274 1.00 1.00 N ATOM 113 CA PRO A 8 -7.905 -3.543 1.039 1.00 1.00 C ATOM 114 C PRO A 8 -6.519 -3.723 1.648 1.00 1.00 C ATOM 115 O PRO A 8 -5.643 -4.328 1.061 1.00 1.00 O ATOM 116 CB PRO A 8 -8.607 -4.882 0.784 1.00 1.00 C ATOM 117 CG PRO A 8 -8.056 -5.183 -0.621 1.00 1.00 C ATOM 118 CD PRO A 8 -8.295 -3.847 -1.310 1.00 1.00 C ATOM 0 HA PRO A 8 -8.441 -2.946 1.777 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.336 -5.645 1.514 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.694 -4.797 0.800 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -7.001 -5.456 -0.602 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.588 -6.001 -1.108 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.708 -3.753 -2.224 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.341 -3.717 -1.588 1.00 1.00 H new ATOM 126 N LYS A 9 -6.362 -3.182 2.833 1.00 1.00 N ATOM 127 CA LYS A 9 -5.060 -3.286 3.573 1.00 1.00 C ATOM 128 C LYS A 9 -4.701 -4.752 3.604 1.00 1.00 C ATOM 129 O LYS A 9 -3.561 -5.150 3.639 1.00 1.00 O ATOM 130 CB LYS A 9 -5.234 -2.773 5.016 1.00 1.00 C ATOM 131 CG LYS A 9 -3.887 -2.867 5.801 1.00 1.00 C ATOM 132 CD LYS A 9 -3.655 -4.217 6.528 1.00 1.00 C ATOM 133 CE LYS A 9 -2.190 -4.227 7.054 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.969 -3.108 8.033 1.00 1.00 N ATOM 0 H LYS A 9 -7.090 -2.665 3.327 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.285 -2.692 3.089 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.580 -1.740 5.001 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -5.999 -3.358 5.526 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.064 -2.698 5.106 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -3.854 -2.063 6.536 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.358 -4.333 7.353 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.822 -5.052 5.847 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.977 -5.183 7.533 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.498 -4.128 6.218 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -1.070 -3.258 8.534 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.934 -2.202 7.523 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.750 -3.089 8.720 1.00 1.00 H new ATOM 148 N SER A 10 -5.753 -5.500 3.601 1.00 1.00 N ATOM 149 CA SER A 10 -5.731 -6.975 3.626 1.00 1.00 C ATOM 150 C SER A 10 -4.668 -7.470 2.635 1.00 1.00 C ATOM 151 O SER A 10 -3.948 -8.419 2.876 1.00 1.00 O ATOM 152 CB SER A 10 -7.140 -7.473 3.225 1.00 1.00 C ATOM 153 OG SER A 10 -8.023 -6.405 3.584 1.00 1.00 O ATOM 0 H SER A 10 -6.698 -5.116 3.581 1.00 1.00 H new ATOM 0 HA SER A 10 -5.481 -7.357 4.616 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.194 -7.689 2.158 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.398 -8.393 3.750 1.00 1.00 H new ATOM 0 HG SER A 10 -8.922 -6.594 3.242 1.00 1.00 H new ATOM 159 N ARG A 11 -4.604 -6.772 1.527 1.00 1.00 N ATOM 160 CA ARG A 11 -3.643 -7.119 0.467 1.00 1.00 C ATOM 161 C ARG A 11 -2.294 -6.552 0.865 1.00 1.00 C ATOM 162 O ARG A 11 -1.271 -7.147 0.603 1.00 1.00 O ATOM 163 CB ARG A 11 -4.160 -6.491 -0.810 1.00 1.00 C ATOM 164 CG ARG A 11 -3.610 -7.198 -2.042 1.00 1.00 C ATOM 165 CD ARG A 11 -4.108 -8.658 -2.095 1.00 1.00 C ATOM 166 NE ARG A 11 -3.477 -9.270 -3.308 1.00 1.00 N ATOM 167 CZ ARG A 11 -4.169 -9.957 -4.168 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.893 -9.311 -5.035 1.00 1.00 N ATOM 169 NH2 ARG A 11 -4.094 -11.251 -4.101 1.00 1.00 N ATOM 0 H ARG A 11 -5.193 -5.965 1.321 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.533 -8.194 0.321 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.249 -6.532 -0.822 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.880 -5.438 -0.838 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.922 -6.668 -2.942 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.520 -7.180 -2.023 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.823 -9.200 -1.193 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -5.195 -8.696 -2.160 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.477 -9.144 -3.464 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.908 -8.291 -5.028 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -5.446 -9.824 -5.721 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.508 -11.692 -3.392 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.621 -11.827 -4.757 1.00 1.00 H new ATOM 183 N CYS A 12 -2.314 -5.418 1.510 1.00 1.00 N ATOM 184 CA CYS A 12 -1.013 -4.799 1.929 1.00 1.00 C ATOM 185 C CYS A 12 -0.738 -5.217 3.366 1.00 1.00 C ATOM 186 O CYS A 12 -0.430 -4.448 4.259 1.00 1.00 O ATOM 187 CB CYS A 12 -1.091 -3.266 1.816 1.00 1.00 C ATOM 188 SG CYS A 12 -0.089 -2.598 0.472 1.00 1.00 S ATOM 0 H CYS A 12 -3.154 -4.898 1.764 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.205 -5.137 1.280 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.130 -2.972 1.666 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.767 -2.822 2.757 1.00 1.00 H new ATOM 193 N THR A 13 -0.881 -6.507 3.492 1.00 1.00 N ATOM 194 CA THR A 13 -0.658 -7.164 4.806 1.00 1.00 C ATOM 195 C THR A 13 0.829 -7.037 5.120 1.00 1.00 C ATOM 196 O THR A 13 1.611 -6.647 4.278 1.00 1.00 O ATOM 197 CB THR A 13 -1.125 -8.648 4.707 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.633 -9.282 5.884 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.551 -9.386 3.494 1.00 1.00 C ATOM 0 H THR A 13 -1.145 -7.137 2.734 1.00 1.00 H new ATOM 0 HA THR A 13 -1.228 -6.701 5.611 1.00 1.00 H new ATOM 0 HB THR A 13 -2.210 -8.675 4.603 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.369 -10.202 5.674 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.916 -10.413 3.486 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.865 -8.882 2.580 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.537 -9.389 3.551 1.00 1.00 H new ATOM 207 N ALA A 14 1.217 -7.381 6.304 1.00 1.00 N ATOM 208 CA ALA A 14 2.658 -7.262 6.671 1.00 1.00 C ATOM 209 C ALA A 14 3.560 -8.037 5.723 1.00 1.00 C ATOM 210 O ALA A 14 4.758 -7.845 5.700 1.00 1.00 O ATOM 211 CB ALA A 14 2.827 -7.771 8.110 1.00 1.00 C ATOM 0 H ALA A 14 0.607 -7.740 7.038 1.00 1.00 H new ATOM 0 HA ALA A 14 2.956 -6.216 6.594 1.00 1.00 H new ATOM 0 HB1 ALA A 14 3.874 -7.694 8.402 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.217 -7.168 8.783 1.00 1.00 H new ATOM 0 HB3 ALA A 14 2.510 -8.812 8.167 1.00 1.00 H new ATOM 217 N PHE A 15 2.944 -8.890 4.960 1.00 1.00 N ATOM 218 CA PHE A 15 3.724 -9.718 3.993 1.00 1.00 C ATOM 219 C PHE A 15 3.842 -9.017 2.633 1.00 1.00 C ATOM 220 O PHE A 15 4.736 -9.319 1.869 1.00 1.00 O ATOM 221 CB PHE A 15 3.023 -11.106 3.802 1.00 1.00 C ATOM 222 CG PHE A 15 2.112 -11.477 4.997 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.534 -11.312 6.303 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.846 -11.987 4.768 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.707 -11.642 7.356 1.00 1.00 C ATOM 226 CE2 PHE A 15 0.015 -12.319 5.818 1.00 1.00 C ATOM 227 CZ PHE A 15 0.449 -12.147 7.113 1.00 1.00 C ATOM 0 H PHE A 15 1.937 -9.053 4.960 1.00 1.00 H new ATOM 0 HA PHE A 15 4.726 -9.859 4.398 1.00 1.00 H new ATOM 0 HB2 PHE A 15 2.429 -11.087 2.888 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.781 -11.878 3.673 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.521 -10.921 6.501 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.504 -12.127 3.753 1.00 1.00 H new ATOM 0 HE1 PHE A 15 2.046 -11.504 8.372 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.972 -12.712 5.625 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.197 -12.408 7.938 1.00 1.00 H new ATOM 237 N GLN A 16 2.956 -8.095 2.362 1.00 1.00 N ATOM 238 CA GLN A 16 3.016 -7.377 1.034 1.00 1.00 C ATOM 239 C GLN A 16 3.447 -5.929 1.265 1.00 1.00 C ATOM 240 O GLN A 16 4.082 -5.322 0.428 1.00 1.00 O ATOM 241 CB GLN A 16 1.614 -7.481 0.382 1.00 1.00 C ATOM 242 CG GLN A 16 1.131 -8.930 0.554 1.00 1.00 C ATOM 243 CD GLN A 16 0.860 -9.609 -0.765 1.00 1.00 C ATOM 244 OE1 GLN A 16 1.849 -10.156 -1.380 1.00 1.00 O flip ATOM 245 NE2 GLN A 16 -0.240 -9.662 -1.269 1.00 1.00 N flip ATOM 0 H GLN A 16 2.202 -7.805 2.984 1.00 1.00 H new ATOM 0 HA GLN A 16 3.748 -7.824 0.361 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.919 -6.787 0.854 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.662 -7.216 -0.674 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.882 -9.497 1.103 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.223 -8.938 1.156 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -1.038 -9.235 -0.798 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -0.369 -10.134 -2.164 1.00 1.00 H new ATOM 254 N CYS A 17 3.101 -5.406 2.407 1.00 1.00 N ATOM 255 CA CYS A 17 3.469 -3.980 2.777 1.00 1.00 C ATOM 256 C CYS A 17 5.001 -3.776 2.697 1.00 1.00 C ATOM 257 O CYS A 17 5.549 -2.690 2.648 1.00 1.00 O ATOM 258 CB CYS A 17 3.028 -3.693 4.193 1.00 1.00 C ATOM 259 SG CYS A 17 3.124 -2.010 4.868 1.00 1.00 S ATOM 0 H CYS A 17 2.570 -5.902 3.122 1.00 1.00 H new ATOM 0 HA CYS A 17 2.973 -3.307 2.077 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.990 -4.014 4.277 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.615 -4.336 4.849 1.00 1.00 H new ATOM 264 N LYS A 18 5.658 -4.888 2.707 1.00 1.00 N ATOM 265 CA LYS A 18 7.146 -4.866 2.630 1.00 1.00 C ATOM 266 C LYS A 18 7.632 -5.497 1.316 1.00 1.00 C ATOM 267 O LYS A 18 8.806 -5.414 1.010 1.00 1.00 O ATOM 268 CB LYS A 18 7.711 -5.644 3.852 1.00 1.00 C ATOM 269 CG LYS A 18 8.954 -4.924 4.438 1.00 1.00 C ATOM 270 CD LYS A 18 8.538 -3.584 5.118 1.00 1.00 C ATOM 271 CE LYS A 18 9.787 -2.951 5.780 1.00 1.00 C ATOM 272 NZ LYS A 18 9.436 -1.674 6.487 1.00 1.00 N ATOM 0 H LYS A 18 5.237 -5.815 2.765 1.00 1.00 H new ATOM 0 HA LYS A 18 7.501 -3.836 2.650 1.00 1.00 H new ATOM 0 HB2 LYS A 18 6.942 -5.733 4.619 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.980 -6.657 3.551 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.447 -5.570 5.165 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.676 -4.728 3.645 1.00 1.00 H new ATOM 0 HD2 LYS A 18 8.115 -2.902 4.380 1.00 1.00 H new ATOM 0 HD3 LYS A 18 7.765 -3.764 5.865 1.00 1.00 H new ATOM 0 HE2 LYS A 18 10.223 -3.655 6.489 1.00 1.00 H new ATOM 0 HE3 LYS A 18 10.544 -2.754 5.021 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 10.291 -1.271 6.921 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 9.042 -0.996 5.804 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 8.731 -1.869 7.226 1.00 1.00 H new ATOM 286 N HIS A 19 6.740 -6.096 0.570 1.00 1.00 N ATOM 287 CA HIS A 19 7.148 -6.739 -0.715 1.00 1.00 C ATOM 288 C HIS A 19 6.292 -6.397 -1.942 1.00 1.00 C ATOM 289 O HIS A 19 6.805 -6.155 -3.018 1.00 1.00 O ATOM 290 CB HIS A 19 7.146 -8.255 -0.475 1.00 1.00 C ATOM 291 CG HIS A 19 8.144 -8.612 0.621 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.407 -8.372 0.467 1.00 1.00 N ATOM 293 CD2 HIS A 19 7.913 -9.199 1.839 1.00 1.00 C ATOM 294 CE1 HIS A 19 9.890 -8.821 1.589 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.053 -9.328 2.459 1.00 1.00 N ATOM 0 H HIS A 19 5.748 -6.168 0.795 1.00 1.00 H new ATOM 0 HA HIS A 19 8.131 -6.344 -0.971 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.147 -8.585 -0.190 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.403 -8.777 -1.396 1.00 1.00 H new ATOM 0 HD2 HIS A 19 6.949 -9.503 2.220 1.00 1.00 H new ATOM 0 HE1 HIS A 19 10.949 -8.777 1.796 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.243 -9.721 3.381 1.00 1.00 H new ATOM 303 N SER A 20 5.003 -6.360 -1.787 1.00 1.00 N ATOM 304 CA SER A 20 4.143 -6.047 -2.962 1.00 1.00 C ATOM 305 C SER A 20 4.064 -4.562 -3.296 1.00 1.00 C ATOM 306 O SER A 20 3.100 -3.880 -2.998 1.00 1.00 O ATOM 307 CB SER A 20 2.764 -6.559 -2.688 1.00 1.00 C ATOM 308 OG SER A 20 2.979 -7.918 -2.316 1.00 1.00 O ATOM 0 H SER A 20 4.509 -6.530 -0.911 1.00 1.00 H new ATOM 0 HA SER A 20 4.598 -6.531 -3.826 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.279 -5.997 -1.890 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.125 -6.480 -3.568 1.00 1.00 H new ATOM 0 HG SER A 20 2.789 -8.501 -3.081 1.00 1.00 H new ATOM 314 N MET A 21 5.092 -4.118 -3.959 1.00 1.00 N ATOM 315 CA MET A 21 5.207 -2.682 -4.384 1.00 1.00 C ATOM 316 C MET A 21 3.968 -2.404 -5.207 1.00 1.00 C ATOM 317 O MET A 21 3.545 -1.280 -5.259 1.00 1.00 O ATOM 318 CB MET A 21 6.503 -2.558 -5.223 1.00 1.00 C ATOM 319 CG MET A 21 6.954 -1.113 -5.521 1.00 1.00 C ATOM 320 SD MET A 21 7.816 -0.225 -4.198 1.00 1.00 S ATOM 321 CE MET A 21 6.529 0.957 -3.744 1.00 1.00 C ATOM 0 H MET A 21 5.883 -4.700 -4.235 1.00 1.00 H new ATOM 0 HA MET A 21 5.267 -1.971 -3.560 1.00 1.00 H new ATOM 0 HB2 MET A 21 7.308 -3.072 -4.698 1.00 1.00 H new ATOM 0 HB3 MET A 21 6.356 -3.079 -6.169 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.607 -1.136 -6.393 1.00 1.00 H new ATOM 0 HG3 MET A 21 6.073 -0.534 -5.798 1.00 1.00 H new ATOM 0 HE1 MET A 21 6.631 1.220 -2.691 1.00 1.00 H new ATOM 0 HE2 MET A 21 6.628 1.855 -4.354 1.00 1.00 H new ATOM 0 HE3 MET A 21 5.549 0.511 -3.913 1.00 1.00 H new HETATM 331 N DNP A 22 3.385 -3.388 -5.828 1.00 1.00 N HETATM 332 CA DNP A 22 2.160 -3.055 -6.617 1.00 1.00 C HETATM 333 CB DNP A 22 1.578 -4.293 -7.237 1.00 1.00 C HETATM 334 NG DNP A 22 2.626 -4.969 -8.064 1.00 1.00 N HETATM 335 C DNP A 22 1.094 -2.442 -5.693 1.00 1.00 C HETATM 336 O DNP A 22 0.448 -1.504 -6.108 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.200 -5.722 -8.604 1.00 1.00 H new HETATM 0 HG2 DNP A 22 3.048 -4.292 -8.700 1.00 1.00 H new HETATM 0 HG1 DNP A 22 3.346 -5.355 -7.453 1.00 1.00 H new HETATM 0 HB3 DNP A 22 1.219 -4.968 -6.461 1.00 1.00 H new HETATM 0 HB2 DNP A 22 0.719 -4.035 -7.857 1.00 1.00 H new HETATM 0 HA DNP A 22 2.444 -2.348 -7.397 1.00 1.00 H new HETATM 0 H DNP A 22 3.709 -4.353 -5.773 1.00 1.00 H new ATOM 344 N TYR A 23 0.925 -2.944 -4.486 1.00 1.00 N ATOM 345 CA TYR A 23 -0.132 -2.311 -3.631 1.00 1.00 C ATOM 346 C TYR A 23 0.595 -1.204 -2.840 1.00 1.00 C ATOM 347 O TYR A 23 0.168 -0.068 -2.768 1.00 1.00 O ATOM 348 CB TYR A 23 -0.768 -3.376 -2.630 1.00 1.00 C ATOM 349 CG TYR A 23 -0.923 -4.770 -3.255 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.615 -4.977 -4.434 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.370 -5.859 -2.614 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.753 -6.250 -4.956 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.508 -7.121 -3.135 1.00 1.00 C ATOM 354 CZ TYR A 23 -1.197 -7.329 -4.302 1.00 1.00 C ATOM 355 OH TYR A 23 -1.334 -8.618 -4.775 1.00 1.00 O ATOM 0 H TYR A 23 1.442 -3.721 -4.075 1.00 1.00 H new ATOM 0 HA TYR A 23 -0.951 -1.918 -4.233 1.00 1.00 H new ATOM 0 HB2 TYR A 23 -0.141 -3.450 -1.741 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.745 -3.020 -2.303 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.052 -4.136 -4.952 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.177 -5.717 -1.693 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.297 -6.399 -5.877 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -0.068 -7.962 -2.619 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.700 -9.205 -4.313 1.00 1.00 H new ATOM 365 N ARG A 24 1.714 -1.611 -2.302 1.00 1.00 N ATOM 366 CA ARG A 24 2.674 -0.823 -1.461 1.00 1.00 C ATOM 367 C ARG A 24 3.346 0.322 -2.246 1.00 1.00 C ATOM 368 O ARG A 24 4.385 0.823 -1.877 1.00 1.00 O ATOM 369 CB ARG A 24 3.662 -1.880 -0.969 1.00 1.00 C ATOM 370 CG ARG A 24 4.132 -1.700 0.429 1.00 1.00 C ATOM 371 CD ARG A 24 4.888 -0.424 0.684 1.00 1.00 C ATOM 372 NE ARG A 24 5.973 -0.313 -0.328 1.00 1.00 N ATOM 373 CZ ARG A 24 7.201 -0.343 0.051 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.599 0.710 0.693 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.915 -1.393 -0.233 1.00 1.00 N ATOM 0 H ARG A 24 2.034 -2.571 -2.430 1.00 1.00 H new ATOM 0 HA ARG A 24 2.187 -0.300 -0.638 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.194 -2.861 -1.055 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.529 -1.881 -1.630 1.00 1.00 H new ATOM 0 HG2 ARG A 24 3.269 -1.733 1.094 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.771 -2.543 0.694 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.218 0.434 0.618 1.00 1.00 H new ATOM 0 HD3 ARG A 24 5.306 -0.425 1.691 1.00 1.00 H new ATOM 0 HE ARG A 24 5.744 -0.214 -1.317 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.951 1.480 0.861 1.00 1.00 H new ATOM 0 HH12 ARG A 24 8.560 0.769 1.030 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.498 -2.170 -0.746 1.00 1.00 H new ATOM 0 HH22 ARG A 24 8.892 -1.439 0.057 1.00 1.00 H new ATOM 389 N LEU A 25 2.744 0.699 -3.327 1.00 1.00 N ATOM 390 CA LEU A 25 3.267 1.813 -4.179 1.00 1.00 C ATOM 391 C LEU A 25 2.257 2.929 -4.075 1.00 1.00 C ATOM 392 O LEU A 25 2.372 3.832 -3.276 1.00 1.00 O ATOM 393 CB LEU A 25 3.378 1.354 -5.638 1.00 1.00 C ATOM 394 CG LEU A 25 3.677 2.500 -6.657 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.003 3.200 -6.301 1.00 1.00 C ATOM 396 CD2 LEU A 25 3.801 1.891 -8.072 1.00 1.00 C ATOM 0 H LEU A 25 1.884 0.274 -3.674 1.00 1.00 H new ATOM 0 HA LEU A 25 4.257 2.131 -3.851 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.167 0.605 -5.711 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.447 0.865 -5.924 1.00 1.00 H new ATOM 0 HG LEU A 25 2.867 3.228 -6.622 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.198 3.996 -7.019 1.00 1.00 H new ATOM 0 HD12 LEU A 25 4.933 3.624 -5.299 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.817 2.475 -6.332 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.010 2.682 -8.792 1.00 1.00 H new ATOM 0 HD22 LEU A 25 4.614 1.165 -8.086 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.867 1.396 -8.338 1.00 1.00 H new ATOM 408 N SER A 26 1.265 2.816 -4.905 1.00 1.00 N ATOM 409 CA SER A 26 0.194 3.823 -4.931 1.00 1.00 C ATOM 410 C SER A 26 -1.143 3.229 -4.609 1.00 1.00 C ATOM 411 O SER A 26 -2.137 3.909 -4.791 1.00 1.00 O ATOM 412 CB SER A 26 0.213 4.443 -6.319 1.00 1.00 C ATOM 413 OG SER A 26 0.319 3.323 -7.203 1.00 1.00 O ATOM 0 H SER A 26 1.155 2.054 -5.574 1.00 1.00 H new ATOM 0 HA SER A 26 0.364 4.580 -4.166 1.00 1.00 H new ATOM 0 HB2 SER A 26 -0.693 5.017 -6.511 1.00 1.00 H new ATOM 0 HB3 SER A 26 1.054 5.126 -6.439 1.00 1.00 H new ATOM 0 HG SER A 26 0.336 3.639 -8.131 1.00 1.00 H new ATOM 419 N PHE A 27 -1.163 2.004 -4.146 1.00 1.00 N ATOM 420 CA PHE A 27 -2.540 1.465 -3.840 1.00 1.00 C ATOM 421 C PHE A 27 -2.885 1.515 -2.352 1.00 1.00 C ATOM 422 O PHE A 27 -4.018 1.809 -2.020 1.00 1.00 O ATOM 423 CB PHE A 27 -2.714 0.004 -4.249 1.00 1.00 C ATOM 424 CG PHE A 27 -2.398 -0.342 -5.722 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.751 0.501 -6.617 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.784 -1.594 -6.166 1.00 1.00 C ATOM 427 CE1 PHE A 27 -1.506 0.089 -7.912 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.540 -2.005 -7.454 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.900 -1.163 -8.327 1.00 1.00 C ATOM 0 H PHE A 27 -0.365 1.392 -3.975 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.197 2.116 -4.417 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.076 -0.607 -3.611 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.744 -0.288 -4.043 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -1.438 1.484 -6.298 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.288 -2.263 -5.485 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -1.004 0.751 -8.602 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.851 -2.987 -7.778 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.705 -1.482 -9.340 1.00 1.00 H new ATOM 439 N CYS A 28 -1.926 1.235 -1.506 1.00 1.00 N ATOM 440 CA CYS A 28 -2.203 1.263 -0.022 1.00 1.00 C ATOM 441 C CYS A 28 -1.353 2.392 0.562 1.00 1.00 C ATOM 442 O CYS A 28 -0.687 2.284 1.579 1.00 1.00 O ATOM 443 CB CYS A 28 -1.772 -0.059 0.610 1.00 1.00 C ATOM 444 SG CYS A 28 -1.541 -1.521 -0.439 1.00 1.00 S ATOM 0 H CYS A 28 -0.971 0.990 -1.767 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.265 1.414 0.173 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.832 0.120 1.131 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.513 -0.315 1.368 1.00 1.00 H new ATOM 449 N ARG A 29 -1.427 3.470 -0.152 1.00 1.00 N ATOM 450 CA ARG A 29 -0.700 4.712 0.192 1.00 1.00 C ATOM 451 C ARG A 29 -0.502 5.022 1.679 1.00 1.00 C ATOM 452 O ARG A 29 0.605 5.161 2.169 1.00 1.00 O ATOM 453 CB ARG A 29 -1.458 5.806 -0.500 1.00 1.00 C ATOM 454 CG ARG A 29 -1.220 5.614 -2.039 1.00 1.00 C ATOM 455 CD ARG A 29 -1.882 6.697 -2.883 1.00 1.00 C ATOM 456 NE ARG A 29 -0.945 7.859 -3.061 1.00 1.00 N ATOM 457 CZ ARG A 29 -0.509 8.206 -4.240 1.00 1.00 C ATOM 458 NH1 ARG A 29 -1.298 8.891 -5.013 1.00 1.00 N ATOM 459 NH2 ARG A 29 0.693 7.838 -4.558 1.00 1.00 N ATOM 0 H ARG A 29 -1.989 3.543 -1.000 1.00 1.00 H new ATOM 0 HA ARG A 29 0.333 4.602 -0.138 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.520 5.751 -0.263 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.109 6.786 -0.173 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.148 5.610 -2.238 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -1.604 4.640 -2.342 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -2.160 6.292 -3.856 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.802 7.032 -2.403 1.00 1.00 H new ATOM 0 HE ARG A 29 -0.644 8.387 -2.242 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -2.233 9.144 -4.692 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -0.983 9.176 -5.940 1.00 1.00 H new ATOM 0 HH21 ARG A 29 1.254 7.301 -3.897 1.00 1.00 H new ATOM 0 HH22 ARG A 29 1.078 8.086 -5.469 1.00 1.00 H new ATOM 473 N LYS A 30 -1.612 5.104 2.350 1.00 1.00 N ATOM 474 CA LYS A 30 -1.563 5.423 3.827 1.00 1.00 C ATOM 475 C LYS A 30 -1.679 4.178 4.691 1.00 1.00 C ATOM 476 O LYS A 30 -1.409 4.161 5.877 1.00 1.00 O ATOM 477 CB LYS A 30 -2.716 6.386 4.165 1.00 1.00 C ATOM 478 CG LYS A 30 -2.807 7.546 3.133 1.00 1.00 C ATOM 479 CD LYS A 30 -1.537 8.409 3.173 1.00 1.00 C ATOM 480 CE LYS A 30 -1.794 9.673 2.342 1.00 1.00 C ATOM 481 NZ LYS A 30 -0.584 10.536 2.366 1.00 1.00 N ATOM 0 H LYS A 30 -2.545 4.969 1.960 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.596 5.879 4.040 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.658 5.837 4.182 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.568 6.796 5.164 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.944 7.138 2.131 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.679 8.163 3.348 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.288 8.673 4.201 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -0.688 7.856 2.772 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.040 9.402 1.315 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.650 10.217 2.742 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -0.812 11.441 2.825 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 0.172 10.059 2.898 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -0.264 10.713 1.392 1.00 1.00 H new ATOM 495 N THR A 31 -2.092 3.159 4.011 1.00 1.00 N ATOM 496 CA THR A 31 -2.285 1.834 4.627 1.00 1.00 C ATOM 497 C THR A 31 -0.929 1.201 4.872 1.00 1.00 C ATOM 498 O THR A 31 -0.812 0.396 5.781 1.00 1.00 O ATOM 499 CB THR A 31 -3.117 0.998 3.678 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.450 1.451 3.845 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.214 -0.416 4.115 1.00 1.00 C ATOM 0 H THR A 31 -2.312 3.194 3.016 1.00 1.00 H new ATOM 0 HA THR A 31 -2.800 1.911 5.584 1.00 1.00 H new ATOM 0 HB THR A 31 -2.680 1.076 2.682 1.00 1.00 H new ATOM 0 HG1 THR A 31 -4.621 2.198 3.234 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.820 -0.976 3.403 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.216 -0.851 4.163 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.677 -0.461 5.101 1.00 1.00 H new ATOM 509 N CYS A 32 0.055 1.549 4.077 1.00 1.00 N ATOM 510 CA CYS A 32 1.385 0.912 4.347 1.00 1.00 C ATOM 511 C CYS A 32 2.279 2.053 4.782 1.00 1.00 C ATOM 512 O CYS A 32 2.957 1.937 5.786 1.00 1.00 O ATOM 513 CB CYS A 32 1.917 0.215 3.078 1.00 1.00 C ATOM 514 SG CYS A 32 3.449 -0.716 3.346 1.00 1.00 S ATOM 0 H CYS A 32 0.006 2.206 3.298 1.00 1.00 H new ATOM 0 HA CYS A 32 1.333 0.136 5.111 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.152 -0.463 2.699 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.089 0.966 2.307 1.00 1.00 H new ATOM 519 N GLY A 33 2.278 3.126 4.037 1.00 1.00 N ATOM 520 CA GLY A 33 3.146 4.281 4.460 1.00 1.00 C ATOM 521 C GLY A 33 4.079 4.747 3.380 1.00 1.00 C ATOM 522 O GLY A 33 5.281 4.826 3.564 1.00 1.00 O ATOM 0 H GLY A 33 1.737 3.259 3.182 1.00 1.00 H new ATOM 0 HA2 GLY A 33 2.510 5.112 4.765 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.729 3.988 5.333 1.00 1.00 H new ATOM 526 N THR A 34 3.457 5.037 2.272 1.00 1.00 N ATOM 527 CA THR A 34 4.180 5.517 1.070 1.00 1.00 C ATOM 528 C THR A 34 3.965 7.000 0.720 1.00 1.00 C ATOM 529 O THR A 34 4.932 7.714 0.523 1.00 1.00 O ATOM 530 CB THR A 34 3.730 4.621 -0.064 1.00 1.00 C ATOM 531 OG1 THR A 34 2.336 4.440 0.145 1.00 1.00 O ATOM 532 CG2 THR A 34 4.316 3.220 0.059 1.00 1.00 C ATOM 0 H THR A 34 2.447 4.957 2.150 1.00 1.00 H new ATOM 0 HA THR A 34 5.251 5.461 1.262 1.00 1.00 H new ATOM 0 HB THR A 34 4.021 5.064 -1.016 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.082 3.529 -0.112 1.00 1.00 H new ATOM 0 HG21 THR A 34 3.970 2.607 -0.773 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.404 3.278 0.039 1.00 1.00 H new ATOM 0 HG23 THR A 34 3.993 2.772 0.999 1.00 1.00 H new ATOM 540 N CYS A 35 2.733 7.431 0.642 1.00 1.00 N ATOM 541 CA CYS A 35 2.425 8.838 0.303 1.00 1.00 C ATOM 542 C CYS A 35 1.898 9.629 1.511 1.00 1.00 C ATOM 543 O CYS A 35 1.687 9.033 2.551 1.00 1.00 O ATOM 544 CB CYS A 35 1.390 8.798 -0.797 1.00 1.00 C ATOM 545 SG CYS A 35 -0.355 8.893 -0.318 1.00 1.00 S ATOM 546 OXT CYS A 35 1.713 10.820 1.334 1.00 1.00 O ATOM 0 H CYS A 35 1.913 6.847 0.804 1.00 1.00 H new ATOM 0 HA CYS A 35 3.333 9.351 -0.015 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.595 9.622 -1.480 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.534 7.875 -1.359 1.00 1.00 H new TER 551 CYS A 35