USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 hydrogens (3 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 26 HIS HD1 : A 26 HIS ND1 : A 31 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.81 K(o=-0.81,f=-0.0095) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 10 LYS NZ :NH3+ -156:sc= 1.4 (180deg=1.38) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 2:sc= 0.98 USER MOD Single : A 17 LYS NZ :NH3+ 167:sc= 1.26 (180deg=0.728) USER MOD Single : A 19 ASN : amide:sc= -0.379 K(o=-0.38,f=-5.7!) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -154:sc=-0.00103 (180deg=-0.413) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.739 11.508 -8.776 1.00 3.72 C HETATM 2 O ACE A 0 6.153 11.107 -7.684 1.00 3.60 O HETATM 3 CH3 ACE A 0 6.703 12.173 -9.742 1.00 4.58 C HETATM 0 H1 ACE A 0 6.737 11.605 -10.672 1.00 4.58 H new HETATM 0 H2 ACE A 0 6.367 13.189 -9.950 1.00 4.58 H new HETATM 0 H3 ACE A 0 7.699 12.203 -9.299 1.00 4.58 H new ATOM 7 N MET A 1 4.465 11.385 -9.160 1.00 3.68 N ATOM 8 CA MET A 1 3.467 10.641 -8.394 1.00 3.09 C ATOM 9 C MET A 1 3.878 9.182 -8.203 1.00 2.59 C ATOM 10 O MET A 1 4.020 8.436 -9.173 1.00 2.97 O ATOM 11 CB MET A 1 2.084 10.716 -9.056 1.00 3.89 C ATOM 12 CG MET A 1 1.569 12.156 -9.082 1.00 4.94 C ATOM 13 SD MET A 1 -0.201 12.323 -8.748 1.00 6.80 S ATOM 14 CE MET A 1 -0.839 12.359 -10.441 1.00 7.58 C ATOM 0 H MET A 1 4.098 11.802 -10.015 1.00 3.68 H new ATOM 0 HA MET A 1 3.407 11.111 -7.412 1.00 3.09 H new ATOM 0 HB2 MET A 1 2.142 10.328 -10.073 1.00 3.89 H new ATOM 0 HB3 MET A 1 1.382 10.084 -8.513 1.00 3.89 H new ATOM 0 HG2 MET A 1 2.122 12.740 -8.346 1.00 4.94 H new ATOM 0 HG3 MET A 1 1.784 12.588 -10.059 1.00 4.94 H new ATOM 0 HE1 MET A 1 -1.924 12.459 -10.419 1.00 7.58 H new ATOM 0 HE2 MET A 1 -0.407 13.206 -10.975 1.00 7.58 H new ATOM 0 HE3 MET A 1 -0.570 11.434 -10.951 1.00 7.58 H new ATOM 24 N ASN A 2 4.090 8.786 -6.954 1.00 1.97 N ATOM 25 CA ASN A 2 4.112 7.399 -6.502 1.00 1.69 C ATOM 26 C ASN A 2 2.675 6.960 -6.219 1.00 1.43 C ATOM 27 O ASN A 2 1.824 7.827 -6.004 1.00 1.55 O ATOM 28 CB ASN A 2 4.868 7.323 -5.172 1.00 1.77 C ATOM 29 CG ASN A 2 6.369 7.385 -5.344 1.00 2.21 C ATOM 30 OD1 ASN A 2 7.007 6.384 -5.644 1.00 2.15 O ATOM 31 ND2 ASN A 2 6.969 8.540 -5.132 1.00 2.93 N ATOM 0 H ASN A 2 4.258 9.449 -6.197 1.00 1.97 H new ATOM 0 HA ASN A 2 4.582 6.773 -7.260 1.00 1.69 H new ATOM 0 HB2 ASN A 2 4.547 8.143 -4.530 1.00 1.77 H new ATOM 0 HB3 ASN A 2 4.604 6.397 -4.662 1.00 1.77 H new ATOM 0 HD21 ASN A 2 7.983 8.611 -5.217 1.00 2.93 H new ATOM 0 HD22 ASN A 2 6.419 9.362 -4.883 1.00 2.93 H new ATOM 38 N PRO A 3 2.405 5.650 -6.105 1.00 1.14 N ATOM 39 CA PRO A 3 1.150 5.186 -5.540 1.00 0.84 C ATOM 40 C PRO A 3 1.115 5.482 -4.039 1.00 0.59 C ATOM 41 O PRO A 3 2.149 5.486 -3.358 1.00 0.64 O ATOM 42 CB PRO A 3 1.115 3.684 -5.810 1.00 0.88 C ATOM 43 CG PRO A 3 2.592 3.294 -5.837 1.00 1.06 C ATOM 44 CD PRO A 3 3.274 4.528 -6.429 1.00 1.21 C ATOM 0 HA PRO A 3 0.285 5.684 -5.979 1.00 0.84 H new ATOM 0 HB2 PRO A 3 0.572 3.148 -5.031 1.00 0.88 H new ATOM 0 HB3 PRO A 3 0.622 3.457 -6.755 1.00 0.88 H new ATOM 0 HG2 PRO A 3 2.966 3.068 -4.838 1.00 1.06 H new ATOM 0 HG3 PRO A 3 2.763 2.408 -6.449 1.00 1.06 H new ATOM 0 HD2 PRO A 3 4.268 4.667 -6.005 1.00 1.21 H new ATOM 0 HD3 PRO A 3 3.399 4.427 -7.507 1.00 1.21 H new ATOM 52 N ASN A 4 -0.096 5.661 -3.514 1.00 0.54 N ATOM 53 CA ASN A 4 -0.348 5.899 -2.102 1.00 0.46 C ATOM 54 C ASN A 4 -1.276 4.813 -1.572 1.00 0.43 C ATOM 55 O ASN A 4 -1.972 4.137 -2.336 1.00 0.55 O ATOM 56 CB ASN A 4 -0.903 7.311 -1.870 1.00 0.71 C ATOM 57 CG ASN A 4 0.209 8.349 -1.931 1.00 0.97 C ATOM 58 OD1 ASN A 4 0.619 8.878 -0.904 1.00 1.61 O ATOM 59 ND2 ASN A 4 0.748 8.635 -3.103 1.00 1.20 N ATOM 0 H ASN A 4 -0.947 5.643 -4.076 1.00 0.54 H new ATOM 0 HA ASN A 4 0.589 5.848 -1.547 1.00 0.46 H new ATOM 0 HB2 ASN A 4 -1.659 7.537 -2.622 1.00 0.71 H new ATOM 0 HB3 ASN A 4 -1.396 7.357 -0.899 1.00 0.71 H new ATOM 0 HD21 ASN A 4 1.516 9.304 -3.162 1.00 1.20 H new ATOM 0 HD22 ASN A 4 0.396 8.187 -3.949 1.00 1.20 H new ATOM 66 N CYS A 5 -1.236 4.643 -0.251 1.00 0.39 N ATOM 67 CA CYS A 5 -1.943 3.643 0.511 1.00 0.38 C ATOM 68 C CYS A 5 -3.423 3.876 0.299 1.00 0.45 C ATOM 69 O CYS A 5 -3.963 4.914 0.702 1.00 0.57 O ATOM 70 CB CYS A 5 -1.532 3.791 1.979 1.00 0.44 C ATOM 71 SG CYS A 5 -2.131 2.460 3.069 1.00 0.43 S ATOM 0 H CYS A 5 -0.668 5.246 0.344 1.00 0.39 H new ATOM 0 HA CYS A 5 -1.706 2.626 0.198 1.00 0.38 H new ATOM 0 HB2 CYS A 5 -0.444 3.829 2.037 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -1.904 4.745 2.353 1.00 0.44 H new ATOM 76 N ALA A 6 -4.078 2.881 -0.284 1.00 0.62 N ATOM 77 CA ALA A 6 -5.520 2.847 -0.373 1.00 0.88 C ATOM 78 C ALA A 6 -6.181 2.834 1.016 1.00 0.79 C ATOM 79 O ALA A 6 -7.391 3.075 1.095 1.00 0.89 O ATOM 80 CB ALA A 6 -5.924 1.634 -1.208 1.00 1.23 C ATOM 0 H ALA A 6 -3.617 2.076 -0.708 1.00 0.62 H new ATOM 0 HA ALA A 6 -5.874 3.756 -0.860 1.00 0.88 H new ATOM 0 HB1 ALA A 6 -7.010 1.592 -1.286 1.00 1.23 H new ATOM 0 HB2 ALA A 6 -5.491 1.718 -2.205 1.00 1.23 H new ATOM 0 HB3 ALA A 6 -5.559 0.725 -0.730 1.00 1.23 H new ATOM 86 N ARG A 7 -5.436 2.600 2.111 1.00 0.67 N ATOM 87 CA ARG A 7 -5.961 2.761 3.462 1.00 0.56 C ATOM 88 C ARG A 7 -5.627 4.155 3.976 1.00 0.56 C ATOM 89 O ARG A 7 -6.563 4.918 4.215 1.00 0.89 O ATOM 90 CB ARG A 7 -5.449 1.668 4.418 1.00 0.74 C ATOM 91 CG ARG A 7 -6.435 1.238 5.517 1.00 0.88 C ATOM 92 CD ARG A 7 -6.994 2.391 6.357 1.00 1.96 C ATOM 93 NE ARG A 7 -8.230 2.943 5.777 1.00 2.71 N ATOM 94 CZ ARG A 7 -9.478 2.804 6.239 1.00 3.43 C ATOM 95 NH1 ARG A 7 -9.737 2.136 7.359 1.00 3.71 N ATOM 96 NH2 ARG A 7 -10.467 3.354 5.548 1.00 4.72 N ATOM 0 H ARG A 7 -4.463 2.297 2.077 1.00 0.67 H new ATOM 0 HA ARG A 7 -7.044 2.648 3.424 1.00 0.56 H new ATOM 0 HB2 ARG A 7 -5.182 0.790 3.829 1.00 0.74 H new ATOM 0 HB3 ARG A 7 -4.535 2.024 4.893 1.00 0.74 H new ATOM 0 HG2 ARG A 7 -7.266 0.707 5.054 1.00 0.88 H new ATOM 0 HG3 ARG A 7 -5.935 0.532 6.180 1.00 0.88 H new ATOM 0 HD2 ARG A 7 -7.193 2.039 7.369 1.00 1.96 H new ATOM 0 HD3 ARG A 7 -6.246 3.180 6.435 1.00 1.96 H new ATOM 0 HE ARG A 7 -8.122 3.494 4.926 1.00 2.71 H new ATOM 0 HH11 ARG A 7 -8.975 1.714 7.889 1.00 3.71 H new ATOM 0 HH12 ARG A 7 -10.698 2.046 7.688 1.00 3.71 H new ATOM 0 HH21 ARG A 7 -10.266 3.866 4.689 1.00 4.72 H new ATOM 0 HH22 ARG A 7 -11.429 3.265 5.875 1.00 4.72 H new ATOM 110 N CYS A 8 -4.348 4.457 4.233 1.00 0.45 N ATOM 111 CA CYS A 8 -3.984 5.554 5.124 1.00 0.49 C ATOM 112 C CYS A 8 -3.776 6.870 4.367 1.00 0.58 C ATOM 113 O CYS A 8 -3.759 7.937 4.990 1.00 0.90 O ATOM 114 CB CYS A 8 -2.737 5.162 5.937 1.00 0.44 C ATOM 115 SG CYS A 8 -1.240 5.135 4.911 1.00 0.50 S ATOM 0 H CYS A 8 -3.554 3.956 3.835 1.00 0.45 H new ATOM 0 HA CYS A 8 -4.813 5.730 5.810 1.00 0.49 H new ATOM 0 HB2 CYS A 8 -2.602 5.867 6.757 1.00 0.44 H new ATOM 0 HB3 CYS A 8 -2.889 4.179 6.383 1.00 0.44 H new ATOM 120 N GLY A 9 -3.478 6.791 3.067 1.00 0.58 N ATOM 121 CA GLY A 9 -3.146 7.920 2.218 1.00 0.71 C ATOM 122 C GLY A 9 -1.653 8.250 2.122 1.00 0.62 C ATOM 123 O GLY A 9 -1.326 9.239 1.465 1.00 0.78 O ATOM 0 H GLY A 9 -3.463 5.903 2.566 1.00 0.58 H new ATOM 0 HA2 GLY A 9 -3.523 7.722 1.215 1.00 0.71 H new ATOM 0 HA3 GLY A 9 -3.673 8.799 2.589 1.00 0.71 H new ATOM 127 N LYS A 10 -0.729 7.497 2.735 1.00 0.48 N ATOM 128 CA LYS A 10 0.709 7.797 2.643 1.00 0.51 C ATOM 129 C LYS A 10 1.347 7.009 1.503 1.00 0.48 C ATOM 130 O LYS A 10 0.809 5.990 1.076 1.00 0.43 O ATOM 131 CB LYS A 10 1.430 7.474 3.959 1.00 0.60 C ATOM 132 CG LYS A 10 0.727 8.121 5.153 1.00 0.70 C ATOM 133 CD LYS A 10 1.529 7.981 6.453 1.00 1.10 C ATOM 134 CE LYS A 10 0.647 7.514 7.617 1.00 2.66 C ATOM 135 NZ LYS A 10 0.212 6.112 7.467 1.00 4.38 N ATOM 0 H LYS A 10 -0.950 6.677 3.299 1.00 0.48 H new ATOM 0 HA LYS A 10 0.811 8.864 2.445 1.00 0.51 H new ATOM 0 HB2 LYS A 10 1.469 6.394 4.099 1.00 0.60 H new ATOM 0 HB3 LYS A 10 2.460 7.826 3.907 1.00 0.60 H new ATOM 0 HG2 LYS A 10 0.561 9.178 4.944 1.00 0.70 H new ATOM 0 HG3 LYS A 10 -0.254 7.664 5.284 1.00 0.70 H new ATOM 0 HD2 LYS A 10 2.342 7.270 6.304 1.00 1.10 H new ATOM 0 HD3 LYS A 10 1.985 8.939 6.704 1.00 1.10 H new ATOM 0 HE2 LYS A 10 1.197 7.623 8.552 1.00 2.66 H new ATOM 0 HE3 LYS A 10 -0.230 8.158 7.686 1.00 2.66 H new ATOM 0 HZ1 LYS A 10 -0.663 5.960 8.008 1.00 4.38 H new ATOM 0 HZ2 LYS A 10 0.038 5.908 6.462 1.00 4.38 H new ATOM 0 HZ3 LYS A 10 0.954 5.478 7.825 1.00 4.38 H new ATOM 149 N ILE A 11 2.485 7.491 1.010 1.00 0.54 N ATOM 150 CA ILE A 11 3.224 6.917 -0.111 1.00 0.53 C ATOM 151 C ILE A 11 3.566 5.447 0.174 1.00 0.52 C ATOM 152 O ILE A 11 3.810 5.105 1.332 1.00 0.58 O ATOM 153 CB ILE A 11 4.443 7.836 -0.367 1.00 0.63 C ATOM 154 CG1 ILE A 11 4.609 8.157 -1.855 1.00 0.75 C ATOM 155 CG2 ILE A 11 5.754 7.291 0.208 1.00 0.96 C ATOM 156 CD1 ILE A 11 5.612 9.298 -2.084 1.00 1.31 C ATOM 0 H ILE A 11 2.934 8.322 1.394 1.00 0.54 H new ATOM 0 HA ILE A 11 2.637 6.882 -1.029 1.00 0.53 H new ATOM 0 HB ILE A 11 4.223 8.758 0.170 1.00 0.63 H new ATOM 0 HG12 ILE A 11 4.946 7.265 -2.384 1.00 0.75 H new ATOM 0 HG13 ILE A 11 3.643 8.432 -2.278 1.00 0.75 H new ATOM 0 HG21 ILE A 11 6.564 7.987 -0.010 1.00 0.96 H new ATOM 0 HG22 ILE A 11 5.657 7.173 1.287 1.00 0.96 H new ATOM 0 HG23 ILE A 11 5.975 6.324 -0.244 1.00 0.96 H new ATOM 0 HD11 ILE A 11 5.701 9.495 -3.152 1.00 1.31 H new ATOM 0 HD12 ILE A 11 5.262 10.197 -1.577 1.00 1.31 H new ATOM 0 HD13 ILE A 11 6.585 9.012 -1.685 1.00 1.31 H new ATOM 168 N VAL A 12 3.639 4.584 -0.844 1.00 0.52 N ATOM 169 CA VAL A 12 3.926 3.159 -0.651 1.00 0.52 C ATOM 170 C VAL A 12 5.257 2.835 -1.331 1.00 0.69 C ATOM 171 O VAL A 12 5.301 2.560 -2.533 1.00 1.63 O ATOM 172 CB VAL A 12 2.748 2.283 -1.132 1.00 0.56 C ATOM 173 CG1 VAL A 12 2.873 0.863 -0.574 1.00 0.89 C ATOM 174 CG2 VAL A 12 1.376 2.818 -0.712 1.00 0.71 C ATOM 0 H VAL A 12 3.502 4.851 -1.819 1.00 0.52 H new ATOM 0 HA VAL A 12 4.031 2.929 0.409 1.00 0.52 H new ATOM 0 HB VAL A 12 2.807 2.296 -2.220 1.00 0.56 H new ATOM 0 HG11 VAL A 12 2.035 0.260 -0.923 1.00 0.89 H new ATOM 0 HG12 VAL A 12 3.807 0.418 -0.917 1.00 0.89 H new ATOM 0 HG13 VAL A 12 2.866 0.898 0.515 1.00 0.89 H new ATOM 0 HG21 VAL A 12 0.597 2.153 -1.084 1.00 0.71 H new ATOM 0 HG22 VAL A 12 1.322 2.867 0.376 1.00 0.71 H new ATOM 0 HG23 VAL A 12 1.231 3.815 -1.128 1.00 0.71 H new ATOM 184 N TYR A 13 6.356 2.903 -0.574 1.00 0.51 N ATOM 185 CA TYR A 13 7.686 2.660 -1.125 1.00 0.55 C ATOM 186 C TYR A 13 7.898 1.163 -1.388 1.00 0.51 C ATOM 187 O TYR A 13 7.295 0.320 -0.708 1.00 0.65 O ATOM 188 CB TYR A 13 8.772 3.171 -0.170 1.00 0.91 C ATOM 189 CG TYR A 13 8.937 4.677 -0.143 1.00 1.28 C ATOM 190 CD1 TYR A 13 9.536 5.330 -1.237 1.00 3.20 C ATOM 191 CD2 TYR A 13 8.521 5.425 0.974 1.00 1.46 C ATOM 192 CE1 TYR A 13 9.710 6.723 -1.225 1.00 3.63 C ATOM 193 CE2 TYR A 13 8.706 6.818 0.998 1.00 1.53 C ATOM 194 CZ TYR A 13 9.292 7.474 -0.107 1.00 2.18 C ATOM 195 OH TYR A 13 9.455 8.826 -0.091 1.00 2.64 O ATOM 0 H TYR A 13 6.348 3.125 0.422 1.00 0.51 H new ATOM 0 HA TYR A 13 7.760 3.202 -2.068 1.00 0.55 H new ATOM 0 HB2 TYR A 13 8.541 2.827 0.838 1.00 0.91 H new ATOM 0 HB3 TYR A 13 9.724 2.720 -0.450 1.00 0.91 H new ATOM 0 HD1 TYR A 13 9.864 4.756 -2.091 1.00 3.20 H new ATOM 0 HD2 TYR A 13 8.059 4.928 1.814 1.00 1.46 H new ATOM 0 HE1 TYR A 13 10.163 7.219 -2.071 1.00 3.63 H new ATOM 0 HE2 TYR A 13 8.400 7.388 1.863 1.00 1.53 H new ATOM 0 HH TYR A 13 9.112 9.187 0.753 1.00 2.64 H new ATOM 205 N PRO A 14 8.799 0.800 -2.321 1.00 0.56 N ATOM 206 CA PRO A 14 9.181 -0.579 -2.580 1.00 0.76 C ATOM 207 C PRO A 14 10.064 -1.138 -1.463 1.00 1.23 C ATOM 208 O PRO A 14 11.287 -1.249 -1.570 1.00 2.82 O ATOM 209 CB PRO A 14 9.849 -0.572 -3.945 1.00 0.86 C ATOM 210 CG PRO A 14 10.463 0.823 -4.038 1.00 0.99 C ATOM 211 CD PRO A 14 9.478 1.690 -3.257 1.00 0.79 C ATOM 0 HA PRO A 14 8.321 -1.249 -2.592 1.00 0.76 H new ATOM 0 HB2 PRO A 14 10.608 -1.350 -4.024 1.00 0.86 H new ATOM 0 HB3 PRO A 14 9.129 -0.747 -4.744 1.00 0.86 H new ATOM 0 HG2 PRO A 14 11.461 0.854 -3.601 1.00 0.99 H new ATOM 0 HG3 PRO A 14 10.558 1.153 -5.072 1.00 0.99 H new ATOM 0 HD2 PRO A 14 9.998 2.488 -2.727 1.00 0.79 H new ATOM 0 HD3 PRO A 14 8.763 2.167 -3.928 1.00 0.79 H new ATOM 219 N THR A 15 9.403 -1.480 -0.374 1.00 0.85 N ATOM 220 CA THR A 15 9.764 -2.349 0.744 1.00 0.92 C ATOM 221 C THR A 15 8.473 -2.712 1.490 1.00 0.95 C ATOM 222 O THR A 15 8.413 -3.756 2.135 1.00 1.29 O ATOM 223 CB THR A 15 10.798 -1.677 1.675 1.00 1.02 C ATOM 224 OG1 THR A 15 11.998 -1.444 0.970 1.00 1.65 O ATOM 225 CG2 THR A 15 11.185 -2.525 2.888 1.00 2.27 C ATOM 0 H THR A 15 8.466 -1.103 -0.228 1.00 0.85 H new ATOM 0 HA THR A 15 10.243 -3.256 0.374 1.00 0.92 H new ATOM 0 HB THR A 15 10.316 -0.762 2.018 1.00 1.02 H new ATOM 0 HG1 THR A 15 11.893 -1.735 0.040 1.00 1.65 H new ATOM 0 HG21 THR A 15 11.914 -1.985 3.492 1.00 2.27 H new ATOM 0 HG22 THR A 15 10.298 -2.729 3.487 1.00 2.27 H new ATOM 0 HG23 THR A 15 11.620 -3.466 2.550 1.00 2.27 H new ATOM 233 N GLU A 16 7.413 -1.899 1.387 1.00 0.78 N ATOM 234 CA GLU A 16 6.192 -2.062 2.170 1.00 0.85 C ATOM 235 C GLU A 16 4.956 -2.242 1.278 1.00 0.91 C ATOM 236 O GLU A 16 3.877 -2.515 1.803 1.00 1.34 O ATOM 237 CB GLU A 16 6.098 -0.865 3.125 1.00 0.86 C ATOM 238 CG GLU A 16 5.052 -0.980 4.231 1.00 1.57 C ATOM 239 CD GLU A 16 5.088 0.216 5.187 1.00 2.25 C ATOM 240 OE1 GLU A 16 5.477 1.344 4.798 1.00 3.05 O ATOM 241 OE2 GLU A 16 4.658 0.044 6.348 1.00 3.12 O ATOM 0 H GLU A 16 7.384 -1.103 0.750 1.00 0.78 H new ATOM 0 HA GLU A 16 6.228 -2.980 2.757 1.00 0.85 H new ATOM 0 HB2 GLU A 16 7.074 -0.715 3.587 1.00 0.86 H new ATOM 0 HB3 GLU A 16 5.883 0.028 2.538 1.00 0.86 H new ATOM 0 HG2 GLU A 16 4.061 -1.057 3.785 1.00 1.57 H new ATOM 0 HG3 GLU A 16 5.220 -1.898 4.794 1.00 1.57 H new ATOM 248 N LYS A 17 5.094 -2.161 -0.052 1.00 0.80 N ATOM 249 CA LYS A 17 4.004 -2.447 -0.987 1.00 0.80 C ATOM 250 C LYS A 17 3.469 -3.857 -0.769 1.00 0.80 C ATOM 251 O LYS A 17 4.245 -4.794 -0.567 1.00 1.65 O ATOM 252 CB LYS A 17 4.501 -2.330 -2.437 1.00 0.97 C ATOM 253 CG LYS A 17 4.746 -0.902 -2.948 1.00 2.04 C ATOM 254 CD LYS A 17 5.574 -0.964 -4.234 1.00 2.14 C ATOM 255 CE LYS A 17 5.553 0.336 -5.046 1.00 3.71 C ATOM 256 NZ LYS A 17 4.578 0.259 -6.152 1.00 4.38 N ATOM 0 H LYS A 17 5.967 -1.895 -0.508 1.00 0.80 H new ATOM 0 HA LYS A 17 3.210 -1.722 -0.808 1.00 0.80 H new ATOM 0 HB2 LYS A 17 5.430 -2.893 -2.529 1.00 0.97 H new ATOM 0 HB3 LYS A 17 3.772 -2.809 -3.091 1.00 0.97 H new ATOM 0 HG2 LYS A 17 3.796 -0.402 -3.137 1.00 2.04 H new ATOM 0 HG3 LYS A 17 5.269 -0.317 -2.192 1.00 2.04 H new ATOM 0 HD2 LYS A 17 6.606 -1.206 -3.979 1.00 2.14 H new ATOM 0 HD3 LYS A 17 5.200 -1.777 -4.857 1.00 2.14 H new ATOM 0 HE2 LYS A 17 5.301 1.172 -4.393 1.00 3.71 H new ATOM 0 HE3 LYS A 17 6.547 0.533 -5.447 1.00 3.71 H new ATOM 0 HZ1 LYS A 17 4.423 1.209 -6.545 1.00 4.38 H new ATOM 0 HZ2 LYS A 17 4.946 -0.367 -6.896 1.00 4.38 H new ATOM 0 HZ3 LYS A 17 3.677 -0.120 -5.795 1.00 4.38 H new ATOM 270 N VAL A 18 2.165 -4.025 -0.941 1.00 0.67 N ATOM 271 CA VAL A 18 1.479 -5.269 -1.155 1.00 0.87 C ATOM 272 C VAL A 18 0.586 -5.056 -2.371 1.00 0.93 C ATOM 273 O VAL A 18 0.233 -3.910 -2.668 1.00 1.04 O ATOM 274 CB VAL A 18 0.679 -5.714 0.093 1.00 1.10 C ATOM 275 CG1 VAL A 18 1.439 -5.472 1.402 1.00 1.87 C ATOM 276 CG2 VAL A 18 -0.679 -5.022 0.197 1.00 2.32 C ATOM 0 H VAL A 18 1.523 -3.232 -0.932 1.00 0.67 H new ATOM 0 HA VAL A 18 2.185 -6.080 -1.333 1.00 0.87 H new ATOM 0 HB VAL A 18 0.531 -6.785 -0.045 1.00 1.10 H new ATOM 0 HG11 VAL A 18 0.830 -5.803 2.243 1.00 1.87 H new ATOM 0 HG12 VAL A 18 2.374 -6.032 1.389 1.00 1.87 H new ATOM 0 HG13 VAL A 18 1.654 -4.409 1.506 1.00 1.87 H new ATOM 0 HG21 VAL A 18 -1.198 -5.371 1.090 1.00 2.32 H new ATOM 0 HG22 VAL A 18 -0.534 -3.944 0.260 1.00 2.32 H new ATOM 0 HG23 VAL A 18 -1.276 -5.257 -0.684 1.00 2.32 H new ATOM 286 N ASN A 19 0.192 -6.138 -3.033 1.00 1.16 N ATOM 287 CA ASN A 19 -0.941 -6.167 -3.946 1.00 1.34 C ATOM 288 C ASN A 19 -1.600 -7.539 -3.856 1.00 1.13 C ATOM 289 O ASN A 19 -0.897 -8.538 -3.739 1.00 1.89 O ATOM 290 CB ASN A 19 -0.517 -5.755 -5.349 1.00 2.61 C ATOM 291 CG ASN A 19 -1.668 -6.023 -6.292 1.00 3.81 C ATOM 292 OD1 ASN A 19 -2.631 -5.276 -6.400 1.00 5.39 O ATOM 293 ND2 ASN A 19 -1.650 -7.216 -6.830 1.00 3.91 N ATOM 0 H ASN A 19 0.663 -7.039 -2.947 1.00 1.16 H new ATOM 0 HA ASN A 19 -1.694 -5.432 -3.662 1.00 1.34 H new ATOM 0 HB2 ASN A 19 -0.248 -4.699 -5.369 1.00 2.61 H new ATOM 0 HB3 ASN A 19 0.365 -6.315 -5.659 1.00 2.61 H new ATOM 0 HD21 ASN A 19 -2.456 -7.549 -7.359 1.00 3.91 H new ATOM 0 HD22 ASN A 19 -0.830 -7.813 -6.720 1.00 3.91 H new ATOM 300 N CYS A 20 -2.927 -7.615 -3.942 1.00 1.21 N ATOM 301 CA CYS A 20 -3.648 -8.863 -4.204 1.00 1.93 C ATOM 302 C CYS A 20 -4.860 -8.597 -5.105 1.00 1.70 C ATOM 303 O CYS A 20 -5.826 -9.365 -5.134 1.00 2.84 O ATOM 304 CB CYS A 20 -4.040 -9.525 -2.873 1.00 3.20 C ATOM 305 SG CYS A 20 -4.270 -11.312 -3.089 1.00 5.22 S ATOM 0 H CYS A 20 -3.539 -6.806 -3.831 1.00 1.21 H new ATOM 0 HA CYS A 20 -3.001 -9.559 -4.739 1.00 1.93 H new ATOM 0 HB2 CYS A 20 -3.267 -9.340 -2.128 1.00 3.20 H new ATOM 0 HB3 CYS A 20 -4.960 -9.078 -2.496 1.00 3.20 H new ATOM 0 HG CYS A 20 -4.598 -11.848 -1.951 1.00 5.22 H new ATOM 311 N LEU A 21 -4.854 -7.471 -5.812 1.00 1.34 N ATOM 312 CA LEU A 21 -6.000 -6.987 -6.553 1.00 0.94 C ATOM 313 C LEU A 21 -5.465 -6.105 -7.672 1.00 0.95 C ATOM 314 O LEU A 21 -5.096 -6.600 -8.730 1.00 1.61 O ATOM 315 CB LEU A 21 -6.944 -6.267 -5.566 1.00 1.22 C ATOM 316 CG LEU A 21 -8.236 -5.752 -6.215 1.00 2.06 C ATOM 317 CD1 LEU A 21 -9.178 -6.910 -6.542 1.00 3.01 C ATOM 318 CD2 LEU A 21 -8.943 -4.806 -5.246 1.00 2.54 C ATOM 0 H LEU A 21 -4.037 -6.864 -5.883 1.00 1.34 H new ATOM 0 HA LEU A 21 -6.591 -7.778 -7.015 1.00 0.94 H new ATOM 0 HB2 LEU A 21 -7.201 -6.952 -4.758 1.00 1.22 H new ATOM 0 HB3 LEU A 21 -6.414 -5.428 -5.116 1.00 1.22 H new ATOM 0 HG LEU A 21 -7.976 -5.233 -7.138 1.00 2.06 H new ATOM 0 HD11 LEU A 21 -10.087 -6.521 -7.001 1.00 3.01 H new ATOM 0 HD12 LEU A 21 -8.687 -7.595 -7.233 1.00 3.01 H new ATOM 0 HD13 LEU A 21 -9.433 -7.441 -5.625 1.00 3.01 H new ATOM 0 HD21 LEU A 21 -9.862 -4.437 -5.703 1.00 2.54 H new ATOM 0 HD22 LEU A 21 -9.184 -5.340 -4.327 1.00 2.54 H new ATOM 0 HD23 LEU A 21 -8.289 -3.965 -5.016 1.00 2.54 H new ATOM 330 N ASP A 22 -5.359 -4.804 -7.433 1.00 0.74 N ATOM 331 CA ASP A 22 -4.811 -3.846 -8.384 1.00 0.93 C ATOM 332 C ASP A 22 -4.258 -2.617 -7.653 1.00 0.84 C ATOM 333 O ASP A 22 -4.025 -1.570 -8.250 1.00 1.15 O ATOM 334 CB ASP A 22 -5.944 -3.458 -9.344 1.00 1.31 C ATOM 335 CG ASP A 22 -5.443 -2.659 -10.537 1.00 2.58 C ATOM 336 OD1 ASP A 22 -4.496 -3.138 -11.207 1.00 3.67 O ATOM 337 OD2 ASP A 22 -6.039 -1.591 -10.824 1.00 3.46 O ATOM 0 H ASP A 22 -5.657 -4.377 -6.556 1.00 0.74 H new ATOM 0 HA ASP A 22 -3.981 -4.283 -8.939 1.00 0.93 H new ATOM 0 HB2 ASP A 22 -6.442 -4.361 -9.698 1.00 1.31 H new ATOM 0 HB3 ASP A 22 -6.689 -2.873 -8.805 1.00 1.31 H new ATOM 342 N LYS A 23 -4.129 -2.699 -6.327 1.00 0.62 N ATOM 343 CA LYS A 23 -4.050 -1.557 -5.421 1.00 0.78 C ATOM 344 C LYS A 23 -2.862 -1.747 -4.496 1.00 0.65 C ATOM 345 O LYS A 23 -2.415 -2.881 -4.304 1.00 0.66 O ATOM 346 CB LYS A 23 -5.345 -1.441 -4.588 1.00 1.25 C ATOM 347 CG LYS A 23 -6.664 -1.588 -5.362 1.00 1.35 C ATOM 348 CD LYS A 23 -6.860 -0.530 -6.453 1.00 2.02 C ATOM 349 CE LYS A 23 -8.152 -0.772 -7.233 1.00 2.58 C ATOM 350 NZ LYS A 23 -9.362 -0.435 -6.458 1.00 2.50 N ATOM 0 H LYS A 23 -4.075 -3.594 -5.840 1.00 0.62 H new ATOM 0 HA LYS A 23 -3.929 -0.642 -6.002 1.00 0.78 H new ATOM 0 HB2 LYS A 23 -5.319 -2.201 -3.807 1.00 1.25 H new ATOM 0 HB3 LYS A 23 -5.346 -0.472 -4.090 1.00 1.25 H new ATOM 0 HG2 LYS A 23 -6.699 -2.578 -5.818 1.00 1.35 H new ATOM 0 HG3 LYS A 23 -7.495 -1.531 -4.659 1.00 1.35 H new ATOM 0 HD2 LYS A 23 -6.885 0.462 -6.001 1.00 2.02 H new ATOM 0 HD3 LYS A 23 -6.011 -0.547 -7.136 1.00 2.02 H new ATOM 0 HE2 LYS A 23 -8.135 -0.179 -8.147 1.00 2.58 H new ATOM 0 HE3 LYS A 23 -8.199 -1.819 -7.533 1.00 2.58 H new ATOM 0 HZ1 LYS A 23 -10.207 -0.619 -7.036 1.00 2.50 H new ATOM 0 HZ2 LYS A 23 -9.397 -1.019 -5.598 1.00 2.50 H new ATOM 0 HZ3 LYS A 23 -9.336 0.570 -6.193 1.00 2.50 H new ATOM 364 N PHE A 24 -2.416 -0.665 -3.869 1.00 0.75 N ATOM 365 CA PHE A 24 -1.263 -0.670 -2.992 1.00 0.77 C ATOM 366 C PHE A 24 -1.723 -0.376 -1.577 1.00 0.68 C ATOM 367 O PHE A 24 -2.528 0.526 -1.335 1.00 0.82 O ATOM 368 CB PHE A 24 -0.227 0.353 -3.471 1.00 1.09 C ATOM 369 CG PHE A 24 0.502 -0.081 -4.724 1.00 1.18 C ATOM 370 CD1 PHE A 24 1.434 -1.133 -4.656 1.00 2.61 C ATOM 371 CD2 PHE A 24 0.225 0.525 -5.963 1.00 1.80 C ATOM 372 CE1 PHE A 24 2.095 -1.565 -5.817 1.00 3.49 C ATOM 373 CE2 PHE A 24 0.911 0.114 -7.117 1.00 2.08 C ATOM 374 CZ PHE A 24 1.841 -0.938 -7.048 1.00 2.80 C ATOM 0 H PHE A 24 -2.855 0.251 -3.960 1.00 0.75 H new ATOM 0 HA PHE A 24 -0.784 -1.649 -3.009 1.00 0.77 H new ATOM 0 HB2 PHE A 24 -0.725 1.304 -3.659 1.00 1.09 H new ATOM 0 HB3 PHE A 24 0.499 0.525 -2.677 1.00 1.09 H new ATOM 0 HD1 PHE A 24 1.641 -1.609 -3.709 1.00 2.61 H new ATOM 0 HD2 PHE A 24 -0.517 1.308 -6.027 1.00 1.80 H new ATOM 0 HE1 PHE A 24 2.800 -2.381 -5.763 1.00 3.49 H new ATOM 0 HE2 PHE A 24 0.724 0.607 -8.060 1.00 2.08 H new ATOM 0 HZ PHE A 24 2.358 -1.263 -7.939 1.00 2.80 H new ATOM 384 N TRP A 25 -1.181 -1.150 -0.644 1.00 0.53 N ATOM 385 CA TRP A 25 -1.392 -0.999 0.782 1.00 0.50 C ATOM 386 C TRP A 25 -0.021 -1.155 1.443 1.00 0.51 C ATOM 387 O TRP A 25 0.931 -1.619 0.805 1.00 0.71 O ATOM 388 CB TRP A 25 -2.359 -2.086 1.282 1.00 0.46 C ATOM 389 CG TRP A 25 -3.569 -2.361 0.435 1.00 0.48 C ATOM 390 CD1 TRP A 25 -3.638 -3.187 -0.635 1.00 0.55 C ATOM 391 CD2 TRP A 25 -4.897 -1.799 0.572 1.00 0.60 C ATOM 392 NE1 TRP A 25 -4.915 -3.158 -1.168 1.00 0.64 N ATOM 393 CE2 TRP A 25 -5.714 -2.256 -0.499 1.00 0.63 C ATOM 394 CE3 TRP A 25 -5.478 -0.937 1.510 1.00 0.82 C ATOM 395 CZ2 TRP A 25 -7.027 -1.796 -0.681 1.00 0.77 C ATOM 396 CZ3 TRP A 25 -6.800 -0.479 1.360 1.00 0.98 C ATOM 397 CH2 TRP A 25 -7.555 -0.873 0.243 1.00 0.92 C ATOM 0 H TRP A 25 -0.561 -1.927 -0.873 1.00 0.53 H new ATOM 0 HA TRP A 25 -1.830 -0.030 1.023 1.00 0.50 H new ATOM 0 HB2 TRP A 25 -1.800 -3.016 1.386 1.00 0.46 H new ATOM 0 HB3 TRP A 25 -2.699 -1.805 2.279 1.00 0.46 H new ATOM 0 HD1 TRP A 25 -2.819 -3.780 -1.016 1.00 0.55 H new ATOM 0 HE1 TRP A 25 -5.225 -3.730 -1.954 1.00 0.64 H new ATOM 0 HE3 TRP A 25 -4.900 -0.618 2.365 1.00 0.82 H new ATOM 0 HZ2 TRP A 25 -7.621 -2.143 -1.513 1.00 0.77 H new ATOM 0 HZ3 TRP A 25 -7.234 0.174 2.103 1.00 0.98 H new ATOM 0 HH2 TRP A 25 -8.544 -0.467 0.092 1.00 0.92 H new ATOM 408 N HIS A 26 0.065 -0.833 2.729 1.00 0.48 N ATOM 409 CA HIS A 26 1.231 -1.103 3.568 1.00 0.39 C ATOM 410 C HIS A 26 1.005 -2.333 4.441 1.00 0.43 C ATOM 411 O HIS A 26 -0.117 -2.841 4.490 1.00 0.50 O ATOM 412 CB HIS A 26 1.495 0.091 4.486 1.00 0.38 C ATOM 413 CG HIS A 26 1.831 1.358 3.767 1.00 0.49 C ATOM 414 ND1 HIS A 26 1.078 2.517 3.828 1.00 0.39 N ATOM 415 CD2 HIS A 26 2.958 1.593 3.031 1.00 0.71 C ATOM 416 CE1 HIS A 26 1.782 3.446 3.176 1.00 0.46 C ATOM 417 NE2 HIS A 26 2.916 2.921 2.692 1.00 0.66 N ATOM 0 H HIS A 26 -0.691 -0.366 3.230 1.00 0.48 H new ATOM 0 HA HIS A 26 2.082 -1.278 2.909 1.00 0.39 H new ATOM 0 HB2 HIS A 26 0.614 0.261 5.104 1.00 0.38 H new ATOM 0 HB3 HIS A 26 2.314 -0.158 5.160 1.00 0.38 H new ATOM 0 HD2 HIS A 26 3.725 0.879 2.770 1.00 0.71 H new ATOM 0 HE1 HIS A 26 1.480 4.476 3.056 1.00 0.46 H new ATOM 0 HE2 HIS A 26 3.627 3.424 2.161 1.00 0.66 H new ATOM 425 N LYS A 27 2.035 -2.723 5.214 1.00 0.51 N ATOM 426 CA LYS A 27 1.987 -3.706 6.298 1.00 0.82 C ATOM 427 C LYS A 27 0.650 -3.675 7.054 1.00 0.75 C ATOM 428 O LYS A 27 -0.229 -4.498 6.785 1.00 0.75 O ATOM 429 CB LYS A 27 3.180 -3.436 7.236 1.00 1.17 C ATOM 430 CG LYS A 27 4.498 -4.053 6.756 1.00 1.94 C ATOM 431 CD LYS A 27 5.757 -3.426 7.375 1.00 3.41 C ATOM 432 CE LYS A 27 5.950 -3.640 8.884 1.00 4.32 C ATOM 433 NZ LYS A 27 5.136 -2.736 9.726 1.00 5.55 N ATOM 0 H LYS A 27 2.971 -2.337 5.088 1.00 0.51 H new ATOM 0 HA LYS A 27 2.061 -4.710 5.881 1.00 0.82 H new ATOM 0 HB2 LYS A 27 3.311 -2.359 7.341 1.00 1.17 H new ATOM 0 HB3 LYS A 27 2.947 -3.826 8.227 1.00 1.17 H new ATOM 0 HG2 LYS A 27 4.489 -5.119 6.983 1.00 1.94 H new ATOM 0 HG3 LYS A 27 4.556 -3.958 5.672 1.00 1.94 H new ATOM 0 HD2 LYS A 27 6.629 -3.827 6.858 1.00 3.41 H new ATOM 0 HD3 LYS A 27 5.736 -2.354 7.181 1.00 3.41 H new ATOM 0 HE2 LYS A 27 5.700 -4.672 9.130 1.00 4.32 H new ATOM 0 HE3 LYS A 27 7.003 -3.500 9.129 1.00 4.32 H new ATOM 0 HZ1 LYS A 27 5.600 -2.609 10.648 1.00 5.55 H new ATOM 0 HZ2 LYS A 27 5.043 -1.813 9.255 1.00 5.55 H new ATOM 0 HZ3 LYS A 27 4.192 -3.149 9.868 1.00 5.55 H new ATOM 447 N ALA A 28 0.479 -2.717 7.968 1.00 0.80 N ATOM 448 CA ALA A 28 -0.692 -2.616 8.830 1.00 0.84 C ATOM 449 C ALA A 28 -1.914 -1.991 8.143 1.00 0.71 C ATOM 450 O ALA A 28 -2.899 -1.715 8.831 1.00 0.89 O ATOM 451 CB ALA A 28 -0.318 -1.796 10.069 1.00 1.09 C ATOM 0 H ALA A 28 1.164 -1.979 8.129 1.00 0.80 H new ATOM 0 HA ALA A 28 -0.984 -3.631 9.098 1.00 0.84 H new ATOM 0 HB1 ALA A 28 -1.185 -1.711 10.725 1.00 1.09 H new ATOM 0 HB2 ALA A 28 0.493 -2.292 10.602 1.00 1.09 H new ATOM 0 HB3 ALA A 28 0.004 -0.801 9.763 1.00 1.09 H new ATOM 457 N CYS A 29 -1.858 -1.688 6.843 1.00 0.52 N ATOM 458 CA CYS A 29 -2.928 -1.006 6.123 1.00 0.49 C ATOM 459 C CYS A 29 -3.751 -1.954 5.248 1.00 0.55 C ATOM 460 O CYS A 29 -4.858 -1.589 4.853 1.00 0.69 O ATOM 461 CB CYS A 29 -2.309 0.112 5.280 1.00 0.43 C ATOM 462 SG CYS A 29 -1.738 1.455 6.366 1.00 0.43 S ATOM 0 H CYS A 29 -1.055 -1.914 6.256 1.00 0.52 H new ATOM 0 HA CYS A 29 -3.624 -0.592 6.853 1.00 0.49 H new ATOM 0 HB2 CYS A 29 -1.474 -0.278 4.698 1.00 0.43 H new ATOM 0 HB3 CYS A 29 -3.042 0.493 4.569 1.00 0.43 H new ATOM 467 N PHE A 30 -3.215 -3.114 4.861 1.00 0.53 N ATOM 468 CA PHE A 30 -3.916 -3.994 3.939 1.00 0.53 C ATOM 469 C PHE A 30 -5.174 -4.539 4.609 1.00 0.90 C ATOM 470 O PHE A 30 -6.261 -4.506 4.020 1.00 2.07 O ATOM 471 CB PHE A 30 -3.011 -5.133 3.453 1.00 0.93 C ATOM 472 CG PHE A 30 -3.609 -6.022 2.366 1.00 1.14 C ATOM 473 CD1 PHE A 30 -4.638 -5.558 1.518 1.00 2.61 C ATOM 474 CD2 PHE A 30 -3.109 -7.326 2.172 1.00 2.21 C ATOM 475 CE1 PHE A 30 -5.165 -6.379 0.513 1.00 2.84 C ATOM 476 CE2 PHE A 30 -3.635 -8.149 1.156 1.00 2.30 C ATOM 477 CZ PHE A 30 -4.663 -7.671 0.323 1.00 1.74 C ATOM 478 OXT PHE A 30 -5.045 -5.008 5.760 1.00 2.14 O ATOM 0 H PHE A 30 -2.306 -3.458 5.171 1.00 0.53 H new ATOM 0 HA PHE A 30 -4.204 -3.418 3.059 1.00 0.53 H new ATOM 0 HB2 PHE A 30 -2.083 -4.702 3.077 1.00 0.93 H new ATOM 0 HB3 PHE A 30 -2.750 -5.757 4.307 1.00 0.93 H new ATOM 0 HD1 PHE A 30 -5.024 -4.557 1.646 1.00 2.61 H new ATOM 0 HD2 PHE A 30 -2.317 -7.697 2.806 1.00 2.21 H new ATOM 0 HE1 PHE A 30 -5.962 -6.013 -0.118 1.00 2.84 H new ATOM 0 HE2 PHE A 30 -3.248 -9.148 1.017 1.00 2.30 H new ATOM 0 HZ PHE A 30 -5.063 -8.299 -0.460 1.00 1.74 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.670 2.888 4.827 1.00 0.42 ZN