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 -168:sc= -0.0013 (180deg=-0.185) USER MOD Single : A 2 ASN : amide:sc= -0.0148 K(o=-0.015,f=-0.65) USER MOD Single : A 4 ASN : amide:sc= -0.228 X(o=-0.23,f=0.061) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0768 USER MOD Single : A 17 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.00186) USER MOD Single : A 19 ASN : amide:sc= 0.124 X(o=0.12,f=-0.25) USER MOD Single : A 20 CYS SG : rot 141:sc= 0.517 USER MOD Single : A 23 LYS NZ :NH3+ -131:sc= 0.885 (180deg=-0.532!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.679 7.806 -9.393 1.00 3.49 C HETATM 2 O ACE A 0 8.174 7.767 -8.263 1.00 3.46 O HETATM 3 CH3 ACE A 0 8.518 7.426 -10.600 1.00 4.82 C HETATM 0 H1 ACE A 0 8.057 6.581 -11.112 1.00 4.82 H new HETATM 0 H2 ACE A 0 8.579 8.274 -11.282 1.00 4.82 H new HETATM 0 H3 ACE A 0 9.521 7.150 -10.274 1.00 4.82 H new ATOM 7 N MET A 1 6.449 8.272 -9.631 1.00 2.98 N ATOM 8 CA MET A 1 5.486 8.555 -8.575 1.00 2.00 C ATOM 9 C MET A 1 5.232 7.236 -7.845 1.00 1.77 C ATOM 10 O MET A 1 4.792 6.268 -8.470 1.00 2.27 O ATOM 11 CB MET A 1 4.214 9.167 -9.185 1.00 2.30 C ATOM 12 CG MET A 1 3.207 9.698 -8.160 1.00 3.53 C ATOM 13 SD MET A 1 2.243 8.463 -7.244 1.00 5.56 S ATOM 14 CE MET A 1 1.256 7.709 -8.564 1.00 6.49 C ATOM 0 H MET A 1 6.096 8.463 -10.569 1.00 2.98 H new ATOM 0 HA MET A 1 5.856 9.288 -7.858 1.00 2.00 H new ATOM 0 HB2 MET A 1 4.501 9.983 -9.849 1.00 2.30 H new ATOM 0 HB3 MET A 1 3.723 8.413 -9.800 1.00 2.30 H new ATOM 0 HG2 MET A 1 3.748 10.310 -7.438 1.00 3.53 H new ATOM 0 HG3 MET A 1 2.510 10.357 -8.678 1.00 3.53 H new ATOM 0 HE1 MET A 1 0.473 7.091 -8.125 1.00 6.49 H new ATOM 0 HE2 MET A 1 0.802 8.492 -9.172 1.00 6.49 H new ATOM 0 HE3 MET A 1 1.898 7.090 -9.190 1.00 6.49 H new ATOM 24 N ASN A 2 5.522 7.176 -6.544 1.00 1.42 N ATOM 25 CA ASN A 2 5.278 5.967 -5.762 1.00 1.22 C ATOM 26 C ASN A 2 3.811 6.019 -5.352 1.00 1.01 C ATOM 27 O ASN A 2 3.412 6.997 -4.714 1.00 1.42 O ATOM 28 CB ASN A 2 6.137 5.907 -4.489 1.00 1.28 C ATOM 29 CG ASN A 2 7.479 5.248 -4.721 1.00 1.59 C ATOM 30 OD1 ASN A 2 7.550 4.071 -5.069 1.00 1.81 O ATOM 31 ND2 ASN A 2 8.561 5.981 -4.531 1.00 1.87 N ATOM 0 H ASN A 2 5.925 7.948 -6.013 1.00 1.42 H new ATOM 0 HA ASN A 2 5.530 5.091 -6.360 1.00 1.22 H new ATOM 0 HB2 ASN A 2 6.293 6.918 -4.113 1.00 1.28 H new ATOM 0 HB3 ASN A 2 5.597 5.360 -3.716 1.00 1.28 H new ATOM 0 HD21 ASN A 2 9.485 5.573 -4.673 1.00 1.87 H new ATOM 0 HD22 ASN A 2 8.473 6.955 -4.242 1.00 1.87 H new ATOM 38 N PRO A 3 2.993 5.020 -5.716 1.00 0.73 N ATOM 39 CA PRO A 3 1.573 5.034 -5.410 1.00 0.63 C ATOM 40 C PRO A 3 1.347 5.050 -3.896 1.00 0.62 C ATOM 41 O PRO A 3 2.230 4.724 -3.098 1.00 0.97 O ATOM 42 CB PRO A 3 0.980 3.810 -6.113 1.00 1.09 C ATOM 43 CG PRO A 3 2.170 2.867 -6.263 1.00 1.38 C ATOM 44 CD PRO A 3 3.355 3.807 -6.425 1.00 1.06 C ATOM 0 HA PRO A 3 1.074 5.934 -5.770 1.00 0.63 H new ATOM 0 HB2 PRO A 3 0.182 3.357 -5.524 1.00 1.09 H new ATOM 0 HB3 PRO A 3 0.552 4.072 -7.081 1.00 1.09 H new ATOM 0 HG2 PRO A 3 2.285 2.225 -5.390 1.00 1.38 H new ATOM 0 HG3 PRO A 3 2.056 2.213 -7.127 1.00 1.38 H new ATOM 0 HD2 PRO A 3 4.263 3.368 -6.011 1.00 1.06 H new ATOM 0 HD3 PRO A 3 3.551 4.012 -7.477 1.00 1.06 H new ATOM 52 N ASN A 4 0.156 5.485 -3.495 1.00 0.53 N ATOM 53 CA ASN A 4 -0.175 5.767 -2.106 1.00 0.53 C ATOM 54 C ASN A 4 -1.208 4.749 -1.643 1.00 0.42 C ATOM 55 O ASN A 4 -2.090 4.352 -2.408 1.00 0.57 O ATOM 56 CB ASN A 4 -0.687 7.210 -1.940 1.00 0.79 C ATOM 57 CG ASN A 4 0.395 8.289 -2.017 1.00 1.07 C ATOM 58 OD1 ASN A 4 0.524 9.120 -1.121 1.00 1.46 O ATOM 59 ND2 ASN A 4 1.189 8.355 -3.069 1.00 1.54 N ATOM 0 H ASN A 4 -0.617 5.653 -4.138 1.00 0.53 H new ATOM 0 HA ASN A 4 0.718 5.682 -1.487 1.00 0.53 H new ATOM 0 HB2 ASN A 4 -1.432 7.407 -2.711 1.00 0.79 H new ATOM 0 HB3 ASN A 4 -1.194 7.292 -0.979 1.00 0.79 H new ATOM 0 HD21 ASN A 4 1.896 9.088 -3.129 1.00 1.54 H new ATOM 0 HD22 ASN A 4 1.096 7.673 -3.822 1.00 1.54 H new ATOM 66 N CYS A 5 -1.083 4.340 -0.385 1.00 0.42 N ATOM 67 CA CYS A 5 -1.899 3.391 0.337 1.00 0.41 C ATOM 68 C CYS A 5 -3.352 3.830 0.204 1.00 0.45 C ATOM 69 O CYS A 5 -3.725 4.908 0.671 1.00 0.54 O ATOM 70 CB CYS A 5 -1.387 3.414 1.781 1.00 0.42 C ATOM 71 SG CYS A 5 -2.153 2.198 2.891 1.00 0.39 S ATOM 0 H CYS A 5 -0.334 4.704 0.204 1.00 0.42 H new ATOM 0 HA CYS A 5 -1.841 2.370 -0.041 1.00 0.41 H new ATOM 0 HB2 CYS A 5 -0.310 3.245 1.771 1.00 0.42 H new ATOM 0 HB3 CYS A 5 -1.550 4.410 2.192 1.00 0.42 H new ATOM 76 N ALA A 6 -4.168 2.993 -0.433 1.00 0.58 N ATOM 77 CA ALA A 6 -5.592 3.251 -0.583 1.00 0.75 C ATOM 78 C ALA A 6 -6.341 3.183 0.761 1.00 0.66 C ATOM 79 O ALA A 6 -7.533 3.501 0.802 1.00 0.80 O ATOM 80 CB ALA A 6 -6.176 2.289 -1.622 1.00 1.02 C ATOM 0 H ALA A 6 -3.858 2.119 -0.858 1.00 0.58 H new ATOM 0 HA ALA A 6 -5.726 4.272 -0.940 1.00 0.75 H new ATOM 0 HB1 ALA A 6 -7.243 2.481 -1.736 1.00 1.02 H new ATOM 0 HB2 ALA A 6 -5.676 2.440 -2.579 1.00 1.02 H new ATOM 0 HB3 ALA A 6 -6.025 1.261 -1.292 1.00 1.02 H new ATOM 86 N ARG A 7 -5.674 2.829 1.866 1.00 0.53 N ATOM 87 CA ARG A 7 -6.268 2.809 3.198 1.00 0.46 C ATOM 88 C ARG A 7 -5.980 4.145 3.861 1.00 0.58 C ATOM 89 O ARG A 7 -6.910 4.915 4.098 1.00 0.96 O ATOM 90 CB ARG A 7 -5.686 1.627 3.987 1.00 0.48 C ATOM 91 CG ARG A 7 -6.504 1.090 5.157 1.00 0.74 C ATOM 92 CD ARG A 7 -6.433 1.920 6.443 1.00 1.90 C ATOM 93 NE ARG A 7 -6.864 1.081 7.574 1.00 2.72 N ATOM 94 CZ ARG A 7 -8.098 0.590 7.739 1.00 3.01 C ATOM 95 NH1 ARG A 7 -9.139 1.150 7.133 1.00 3.31 N ATOM 96 NH2 ARG A 7 -8.287 -0.492 8.476 1.00 4.33 N ATOM 0 H ARG A 7 -4.694 2.546 1.855 1.00 0.53 H new ATOM 0 HA ARG A 7 -7.349 2.672 3.157 1.00 0.46 H new ATOM 0 HB2 ARG A 7 -5.519 0.807 3.289 1.00 0.48 H new ATOM 0 HB3 ARG A 7 -4.709 1.925 4.368 1.00 0.48 H new ATOM 0 HG2 ARG A 7 -7.547 1.019 4.847 1.00 0.74 H new ATOM 0 HG3 ARG A 7 -6.168 0.077 5.379 1.00 0.74 H new ATOM 0 HD2 ARG A 7 -5.417 2.279 6.605 1.00 1.90 H new ATOM 0 HD3 ARG A 7 -7.072 2.799 6.360 1.00 1.90 H new ATOM 0 HE ARG A 7 -6.169 0.857 8.286 1.00 2.72 H new ATOM 0 HH11 ARG A 7 -9.003 1.964 6.534 1.00 3.31 H new ATOM 0 HH12 ARG A 7 -10.074 0.766 7.267 1.00 3.31 H new ATOM 0 HH21 ARG A 7 -7.492 -0.953 8.919 1.00 4.33 H new ATOM 0 HH22 ARG A 7 -9.228 -0.866 8.601 1.00 4.33 H new ATOM 110 N CYS A 8 -4.714 4.412 4.186 1.00 0.43 N ATOM 111 CA CYS A 8 -4.355 5.527 5.040 1.00 0.52 C ATOM 112 C CYS A 8 -4.204 6.822 4.231 1.00 0.59 C ATOM 113 O CYS A 8 -4.467 7.903 4.767 1.00 0.77 O ATOM 114 CB CYS A 8 -3.085 5.147 5.808 1.00 0.49 C ATOM 115 SG CYS A 8 -1.706 5.027 4.649 1.00 0.43 S ATOM 0 H CYS A 8 -3.919 3.861 3.863 1.00 0.43 H new ATOM 0 HA CYS A 8 -5.149 5.729 5.759 1.00 0.52 H new ATOM 0 HB2 CYS A 8 -2.870 5.894 6.572 1.00 0.49 H new ATOM 0 HB3 CYS A 8 -3.227 4.197 6.323 1.00 0.49 H new ATOM 120 N GLY A 9 -3.859 6.725 2.944 1.00 0.66 N ATOM 121 CA GLY A 9 -3.569 7.830 2.042 1.00 0.80 C ATOM 122 C GLY A 9 -2.079 8.168 1.940 1.00 0.70 C ATOM 123 O GLY A 9 -1.738 9.120 1.235 1.00 0.89 O ATOM 0 H GLY A 9 -3.771 5.819 2.483 1.00 0.66 H new ATOM 0 HA2 GLY A 9 -3.945 7.585 1.049 1.00 0.80 H new ATOM 0 HA3 GLY A 9 -4.111 8.714 2.379 1.00 0.80 H new ATOM 127 N LYS A 10 -1.175 7.472 2.641 1.00 0.50 N ATOM 128 CA LYS A 10 0.257 7.796 2.649 1.00 0.47 C ATOM 129 C LYS A 10 1.016 6.972 1.612 1.00 0.41 C ATOM 130 O LYS A 10 0.552 5.909 1.211 1.00 0.40 O ATOM 131 CB LYS A 10 0.841 7.597 4.050 1.00 0.60 C ATOM 132 CG LYS A 10 0.021 8.381 5.082 1.00 0.87 C ATOM 133 CD LYS A 10 0.732 8.543 6.421 1.00 1.24 C ATOM 134 CE LYS A 10 1.941 9.485 6.358 1.00 2.08 C ATOM 135 NZ LYS A 10 2.458 9.786 7.708 1.00 2.91 N ATOM 0 H LYS A 10 -1.416 6.667 3.219 1.00 0.50 H new ATOM 0 HA LYS A 10 0.371 8.845 2.377 1.00 0.47 H new ATOM 0 HB2 LYS A 10 0.842 6.537 4.304 1.00 0.60 H new ATOM 0 HB3 LYS A 10 1.879 7.930 4.070 1.00 0.60 H new ATOM 0 HG2 LYS A 10 -0.209 9.367 4.679 1.00 0.87 H new ATOM 0 HG3 LYS A 10 -0.930 7.872 5.243 1.00 0.87 H new ATOM 0 HD2 LYS A 10 0.023 8.922 7.157 1.00 1.24 H new ATOM 0 HD3 LYS A 10 1.061 7.564 6.770 1.00 1.24 H new ATOM 0 HE2 LYS A 10 2.729 9.029 5.758 1.00 2.08 H new ATOM 0 HE3 LYS A 10 1.657 10.412 5.860 1.00 2.08 H new ATOM 0 HZ1 LYS A 10 3.275 10.425 7.632 1.00 2.91 H new ATOM 0 HZ2 LYS A 10 1.712 10.242 8.271 1.00 2.91 H new ATOM 0 HZ3 LYS A 10 2.751 8.903 8.172 1.00 2.91 H new ATOM 149 N ILE A 11 2.184 7.443 1.176 1.00 0.47 N ATOM 150 CA ILE A 11 2.995 6.800 0.142 1.00 0.51 C ATOM 151 C ILE A 11 3.334 5.348 0.505 1.00 0.52 C ATOM 152 O ILE A 11 3.470 5.040 1.690 1.00 0.60 O ATOM 153 CB ILE A 11 4.228 7.684 -0.150 1.00 0.66 C ATOM 154 CG1 ILE A 11 4.664 7.510 -1.612 1.00 0.88 C ATOM 155 CG2 ILE A 11 5.406 7.482 0.822 1.00 0.81 C ATOM 156 CD1 ILE A 11 5.607 8.633 -2.044 1.00 1.34 C ATOM 0 H ILE A 11 2.602 8.300 1.539 1.00 0.47 H new ATOM 0 HA ILE A 11 2.425 6.720 -0.784 1.00 0.51 H new ATOM 0 HB ILE A 11 3.912 8.714 0.017 1.00 0.66 H new ATOM 0 HG12 ILE A 11 5.160 6.547 -1.734 1.00 0.88 H new ATOM 0 HG13 ILE A 11 3.786 7.500 -2.258 1.00 0.88 H new ATOM 0 HG21 ILE A 11 6.227 8.142 0.541 1.00 0.81 H new ATOM 0 HG22 ILE A 11 5.084 7.714 1.837 1.00 0.81 H new ATOM 0 HG23 ILE A 11 5.742 6.446 0.776 1.00 0.81 H new ATOM 0 HD11 ILE A 11 5.899 8.483 -3.083 1.00 1.34 H new ATOM 0 HD12 ILE A 11 5.100 9.593 -1.944 1.00 1.34 H new ATOM 0 HD13 ILE A 11 6.496 8.625 -1.413 1.00 1.34 H new ATOM 168 N VAL A 12 3.523 4.481 -0.490 1.00 0.51 N ATOM 169 CA VAL A 12 3.984 3.104 -0.330 1.00 0.51 C ATOM 170 C VAL A 12 5.348 3.039 -1.014 1.00 0.48 C ATOM 171 O VAL A 12 5.430 3.209 -2.233 1.00 1.09 O ATOM 172 CB VAL A 12 2.941 2.124 -0.912 1.00 0.64 C ATOM 173 CG1 VAL A 12 3.391 0.657 -0.888 1.00 0.77 C ATOM 174 CG2 VAL A 12 1.627 2.210 -0.122 1.00 0.79 C ATOM 0 H VAL A 12 3.353 4.729 -1.465 1.00 0.51 H new ATOM 0 HA VAL A 12 4.093 2.807 0.713 1.00 0.51 H new ATOM 0 HB VAL A 12 2.812 2.428 -1.951 1.00 0.64 H new ATOM 0 HG11 VAL A 12 2.607 0.029 -1.312 1.00 0.77 H new ATOM 0 HG12 VAL A 12 4.302 0.546 -1.475 1.00 0.77 H new ATOM 0 HG13 VAL A 12 3.583 0.352 0.141 1.00 0.77 H new ATOM 0 HG21 VAL A 12 0.902 1.514 -0.544 1.00 0.79 H new ATOM 0 HG22 VAL A 12 1.812 1.953 0.921 1.00 0.79 H new ATOM 0 HG23 VAL A 12 1.233 3.224 -0.181 1.00 0.79 H new ATOM 184 N TYR A 13 6.428 2.858 -0.252 1.00 0.54 N ATOM 185 CA TYR A 13 7.764 2.717 -0.818 1.00 0.54 C ATOM 186 C TYR A 13 7.862 1.361 -1.532 1.00 0.60 C ATOM 187 O TYR A 13 7.137 0.429 -1.170 1.00 0.65 O ATOM 188 CB TYR A 13 8.795 2.853 0.312 1.00 0.67 C ATOM 189 CG TYR A 13 8.873 4.257 0.883 1.00 0.83 C ATOM 190 CD1 TYR A 13 9.422 5.296 0.108 1.00 2.27 C ATOM 191 CD2 TYR A 13 8.381 4.533 2.173 1.00 2.18 C ATOM 192 CE1 TYR A 13 9.481 6.605 0.614 1.00 2.36 C ATOM 193 CE2 TYR A 13 8.428 5.842 2.685 1.00 2.38 C ATOM 194 CZ TYR A 13 8.979 6.883 1.905 1.00 1.40 C ATOM 195 OH TYR A 13 9.055 8.143 2.416 1.00 1.75 O ATOM 0 H TYR A 13 6.399 2.806 0.766 1.00 0.54 H new ATOM 0 HA TYR A 13 7.966 3.496 -1.554 1.00 0.54 H new ATOM 0 HB2 TYR A 13 8.543 2.156 1.111 1.00 0.67 H new ATOM 0 HB3 TYR A 13 9.777 2.565 -0.064 1.00 0.67 H new ATOM 0 HD1 TYR A 13 9.800 5.085 -0.882 1.00 2.27 H new ATOM 0 HD2 TYR A 13 7.966 3.736 2.772 1.00 2.18 H new ATOM 0 HE1 TYR A 13 9.909 7.397 0.018 1.00 2.36 H new ATOM 0 HE2 TYR A 13 8.044 6.051 3.672 1.00 2.38 H new ATOM 0 HH TYR A 13 8.662 8.156 3.314 1.00 1.75 H new ATOM 205 N PRO A 14 8.777 1.180 -2.502 1.00 0.74 N ATOM 206 CA PRO A 14 8.887 -0.089 -3.217 1.00 0.88 C ATOM 207 C PRO A 14 9.315 -1.240 -2.296 1.00 0.91 C ATOM 208 O PRO A 14 9.056 -2.408 -2.590 1.00 1.55 O ATOM 209 CB PRO A 14 9.882 0.159 -4.351 1.00 1.11 C ATOM 210 CG PRO A 14 10.740 1.306 -3.824 1.00 1.03 C ATOM 211 CD PRO A 14 9.749 2.137 -3.010 1.00 0.85 C ATOM 0 HA PRO A 14 7.921 -0.407 -3.610 1.00 0.88 H new ATOM 0 HB2 PRO A 14 10.481 -0.727 -4.561 1.00 1.11 H new ATOM 0 HB3 PRO A 14 9.376 0.429 -5.278 1.00 1.11 H new ATOM 0 HG2 PRO A 14 11.563 0.943 -3.208 1.00 1.03 H new ATOM 0 HG3 PRO A 14 11.180 1.885 -4.635 1.00 1.03 H new ATOM 0 HD2 PRO A 14 10.250 2.660 -2.195 1.00 0.85 H new ATOM 0 HD3 PRO A 14 9.269 2.895 -3.629 1.00 0.85 H new ATOM 219 N THR A 15 9.922 -0.921 -1.155 1.00 1.04 N ATOM 220 CA THR A 15 10.277 -1.836 -0.086 1.00 1.10 C ATOM 221 C THR A 15 9.047 -2.464 0.585 1.00 1.04 C ATOM 222 O THR A 15 9.161 -3.540 1.174 1.00 1.34 O ATOM 223 CB THR A 15 11.107 -1.041 0.933 1.00 1.21 C ATOM 224 OG1 THR A 15 10.489 0.205 1.198 1.00 2.27 O ATOM 225 CG2 THR A 15 12.515 -0.752 0.402 1.00 2.80 C ATOM 0 H THR A 15 10.192 0.040 -0.945 1.00 1.04 H new ATOM 0 HA THR A 15 10.847 -2.670 -0.496 1.00 1.10 H new ATOM 0 HB THR A 15 11.171 -1.647 1.837 1.00 1.21 H new ATOM 0 HG1 THR A 15 11.025 0.704 1.850 1.00 2.27 H new ATOM 0 HG21 THR A 15 13.076 -0.188 1.147 1.00 2.80 H new ATOM 0 HG22 THR A 15 13.027 -1.692 0.197 1.00 2.80 H new ATOM 0 HG23 THR A 15 12.445 -0.170 -0.517 1.00 2.80 H new ATOM 233 N GLU A 16 7.872 -1.829 0.504 1.00 0.86 N ATOM 234 CA GLU A 16 6.751 -2.081 1.409 1.00 0.86 C ATOM 235 C GLU A 16 5.467 -2.499 0.677 1.00 0.79 C ATOM 236 O GLU A 16 4.424 -2.667 1.307 1.00 1.19 O ATOM 237 CB GLU A 16 6.610 -0.881 2.367 1.00 0.94 C ATOM 238 CG GLU A 16 5.658 0.251 2.000 1.00 2.52 C ATOM 239 CD GLU A 16 5.896 1.453 2.925 1.00 3.41 C ATOM 240 OE1 GLU A 16 6.180 1.257 4.131 1.00 3.17 O ATOM 241 OE2 GLU A 16 5.709 2.604 2.482 1.00 4.94 O ATOM 0 H GLU A 16 7.673 -1.118 -0.200 1.00 0.86 H new ATOM 0 HA GLU A 16 6.959 -2.958 2.022 1.00 0.86 H new ATOM 0 HB2 GLU A 16 6.300 -1.269 3.337 1.00 0.94 H new ATOM 0 HB3 GLU A 16 7.601 -0.447 2.499 1.00 0.94 H new ATOM 0 HG2 GLU A 16 5.811 0.544 0.961 1.00 2.52 H new ATOM 0 HG3 GLU A 16 4.626 -0.087 2.087 1.00 2.52 H new ATOM 248 N LYS A 17 5.548 -2.690 -0.646 1.00 0.76 N ATOM 249 CA LYS A 17 4.440 -3.014 -1.545 1.00 0.81 C ATOM 250 C LYS A 17 3.691 -4.281 -1.124 1.00 0.81 C ATOM 251 O LYS A 17 4.097 -5.391 -1.494 1.00 1.34 O ATOM 252 CB LYS A 17 4.955 -3.159 -2.994 1.00 1.11 C ATOM 253 CG LYS A 17 5.381 -1.823 -3.616 1.00 1.53 C ATOM 254 CD LYS A 17 6.201 -1.968 -4.911 1.00 1.84 C ATOM 255 CE LYS A 17 5.449 -2.542 -6.121 1.00 2.63 C ATOM 256 NZ LYS A 17 5.509 -4.014 -6.215 1.00 3.36 N ATOM 0 H LYS A 17 6.437 -2.618 -1.141 1.00 0.76 H new ATOM 0 HA LYS A 17 3.731 -2.188 -1.488 1.00 0.81 H new ATOM 0 HB2 LYS A 17 5.802 -3.845 -3.006 1.00 1.11 H new ATOM 0 HB3 LYS A 17 4.174 -3.607 -3.608 1.00 1.11 H new ATOM 0 HG2 LYS A 17 4.490 -1.232 -3.827 1.00 1.53 H new ATOM 0 HG3 LYS A 17 5.969 -1.265 -2.887 1.00 1.53 H new ATOM 0 HD2 LYS A 17 6.592 -0.987 -5.182 1.00 1.84 H new ATOM 0 HD3 LYS A 17 7.060 -2.607 -4.705 1.00 1.84 H new ATOM 0 HE2 LYS A 17 4.405 -2.233 -6.069 1.00 2.63 H new ATOM 0 HE3 LYS A 17 5.864 -2.112 -7.033 1.00 2.63 H new ATOM 0 HZ1 LYS A 17 5.530 -4.297 -7.215 1.00 3.36 H new ATOM 0 HZ2 LYS A 17 6.368 -4.357 -5.740 1.00 3.36 H new ATOM 0 HZ3 LYS A 17 4.671 -4.426 -5.756 1.00 3.36 H new ATOM 270 N VAL A 18 2.580 -4.136 -0.405 1.00 0.51 N ATOM 271 CA VAL A 18 1.560 -5.161 -0.325 1.00 0.53 C ATOM 272 C VAL A 18 1.045 -5.424 -1.744 1.00 0.73 C ATOM 273 O VAL A 18 0.903 -4.481 -2.528 1.00 1.04 O ATOM 274 CB VAL A 18 0.452 -4.704 0.644 1.00 0.74 C ATOM 275 CG1 VAL A 18 -0.897 -5.417 0.489 1.00 1.74 C ATOM 276 CG2 VAL A 18 0.942 -4.857 2.091 1.00 1.58 C ATOM 0 H VAL A 18 2.368 -3.299 0.138 1.00 0.51 H new ATOM 0 HA VAL A 18 1.954 -6.097 0.071 1.00 0.53 H new ATOM 0 HB VAL A 18 0.260 -3.662 0.387 1.00 0.74 H new ATOM 0 HG11 VAL A 18 -1.604 -5.020 1.218 1.00 1.74 H new ATOM 0 HG12 VAL A 18 -1.282 -5.252 -0.517 1.00 1.74 H new ATOM 0 HG13 VAL A 18 -0.765 -6.486 0.656 1.00 1.74 H new ATOM 0 HG21 VAL A 18 0.159 -4.534 2.777 1.00 1.58 H new ATOM 0 HG22 VAL A 18 1.185 -5.902 2.284 1.00 1.58 H new ATOM 0 HG23 VAL A 18 1.831 -4.244 2.241 1.00 1.58 H new ATOM 286 N ASN A 19 0.736 -6.684 -2.061 1.00 0.90 N ATOM 287 CA ASN A 19 -0.003 -7.049 -3.274 1.00 1.11 C ATOM 288 C ASN A 19 -1.424 -7.281 -2.753 1.00 0.99 C ATOM 289 O ASN A 19 -1.577 -7.891 -1.690 1.00 1.89 O ATOM 290 CB ASN A 19 0.438 -8.378 -3.924 1.00 2.06 C ATOM 291 CG ASN A 19 1.245 -9.284 -3.025 1.00 3.56 C ATOM 292 OD1 ASN A 19 2.423 -9.586 -3.213 1.00 4.45 O ATOM 293 ND2 ASN A 19 0.575 -9.708 -1.981 1.00 4.96 N ATOM 0 H ASN A 19 0.992 -7.483 -1.482 1.00 0.90 H new ATOM 0 HA ASN A 19 0.137 -6.276 -4.030 1.00 1.11 H new ATOM 0 HB2 ASN A 19 -0.450 -8.916 -4.256 1.00 2.06 H new ATOM 0 HB3 ASN A 19 1.027 -8.154 -4.814 1.00 2.06 H new ATOM 0 HD21 ASN A 19 1.029 -10.308 -1.293 1.00 4.96 H new ATOM 0 HD22 ASN A 19 -0.401 -9.438 -1.857 1.00 4.96 H new ATOM 300 N CYS A 20 -2.449 -6.831 -3.468 1.00 0.70 N ATOM 301 CA CYS A 20 -3.838 -6.935 -3.053 1.00 1.26 C ATOM 302 C CYS A 20 -4.689 -7.131 -4.313 1.00 1.17 C ATOM 303 O CYS A 20 -4.268 -7.828 -5.237 1.00 1.94 O ATOM 304 CB CYS A 20 -4.148 -5.667 -2.250 1.00 2.16 C ATOM 305 SG CYS A 20 -5.614 -5.856 -1.206 1.00 3.14 S ATOM 0 H CYS A 20 -2.332 -6.374 -4.372 1.00 0.70 H new ATOM 0 HA CYS A 20 -4.057 -7.786 -2.409 1.00 1.26 H new ATOM 0 HB2 CYS A 20 -3.290 -5.416 -1.626 1.00 2.16 H new ATOM 0 HB3 CYS A 20 -4.298 -4.833 -2.936 1.00 2.16 H new ATOM 0 HG CYS A 20 -5.416 -5.260 -0.068 1.00 3.14 H new ATOM 311 N LEU A 21 -5.881 -6.533 -4.338 1.00 1.40 N ATOM 312 CA LEU A 21 -6.758 -6.436 -5.502 1.00 1.32 C ATOM 313 C LEU A 21 -5.955 -5.876 -6.680 1.00 1.13 C ATOM 314 O LEU A 21 -5.610 -6.587 -7.619 1.00 1.55 O ATOM 315 CB LEU A 21 -7.968 -5.515 -5.213 1.00 1.64 C ATOM 316 CG LEU A 21 -9.095 -6.081 -4.334 1.00 1.84 C ATOM 317 CD1 LEU A 21 -8.678 -6.244 -2.870 1.00 2.30 C ATOM 318 CD2 LEU A 21 -10.287 -5.118 -4.377 1.00 2.59 C ATOM 0 H LEU A 21 -6.277 -6.085 -3.512 1.00 1.40 H new ATOM 0 HA LEU A 21 -7.139 -7.429 -5.740 1.00 1.32 H new ATOM 0 HB2 LEU A 21 -7.595 -4.608 -4.739 1.00 1.64 H new ATOM 0 HB3 LEU A 21 -8.402 -5.220 -6.168 1.00 1.64 H new ATOM 0 HG LEU A 21 -9.347 -7.065 -4.728 1.00 1.84 H new ATOM 0 HD11 LEU A 21 -9.513 -6.647 -2.297 1.00 2.30 H new ATOM 0 HD12 LEU A 21 -7.831 -6.927 -2.807 1.00 2.30 H new ATOM 0 HD13 LEU A 21 -8.393 -5.274 -2.463 1.00 2.30 H new ATOM 0 HD21 LEU A 21 -11.093 -5.509 -3.757 1.00 2.59 H new ATOM 0 HD22 LEU A 21 -9.980 -4.142 -4.000 1.00 2.59 H new ATOM 0 HD23 LEU A 21 -10.636 -5.017 -5.405 1.00 2.59 H new ATOM 330 N ASP A 22 -5.678 -4.576 -6.625 1.00 1.09 N ATOM 331 CA ASP A 22 -5.191 -3.765 -7.734 1.00 1.10 C ATOM 332 C ASP A 22 -4.421 -2.537 -7.234 1.00 0.97 C ATOM 333 O ASP A 22 -3.979 -1.732 -8.049 1.00 1.14 O ATOM 334 CB ASP A 22 -6.387 -3.302 -8.590 1.00 1.56 C ATOM 335 CG ASP A 22 -7.272 -2.288 -7.862 1.00 2.84 C ATOM 336 OD1 ASP A 22 -7.493 -2.429 -6.642 1.00 3.86 O ATOM 337 OD2 ASP A 22 -7.798 -1.340 -8.492 1.00 3.68 O ATOM 0 H ASP A 22 -5.792 -4.036 -5.767 1.00 1.09 H new ATOM 0 HA ASP A 22 -4.511 -4.375 -8.329 1.00 1.10 H new ATOM 0 HB2 ASP A 22 -6.018 -2.859 -9.515 1.00 1.56 H new ATOM 0 HB3 ASP A 22 -6.987 -4.168 -8.869 1.00 1.56 H new ATOM 342 N LYS A 23 -4.229 -2.366 -5.919 1.00 0.92 N ATOM 343 CA LYS A 23 -3.488 -1.232 -5.344 1.00 0.94 C ATOM 344 C LYS A 23 -2.315 -1.764 -4.536 1.00 0.74 C ATOM 345 O LYS A 23 -2.230 -2.970 -4.295 1.00 0.66 O ATOM 346 CB LYS A 23 -4.347 -0.315 -4.442 1.00 1.52 C ATOM 347 CG LYS A 23 -5.813 -0.077 -4.796 1.00 1.77 C ATOM 348 CD LYS A 23 -6.033 0.633 -6.138 1.00 2.37 C ATOM 349 CE LYS A 23 -7.486 1.110 -6.276 1.00 2.52 C ATOM 350 NZ LYS A 23 -8.455 0.031 -6.013 1.00 2.29 N ATOM 0 H LYS A 23 -4.586 -3.015 -5.218 1.00 0.92 H new ATOM 0 HA LYS A 23 -3.155 -0.621 -6.183 1.00 0.94 H new ATOM 0 HB2 LYS A 23 -4.317 -0.727 -3.433 1.00 1.52 H new ATOM 0 HB3 LYS A 23 -3.857 0.658 -4.404 1.00 1.52 H new ATOM 0 HG2 LYS A 23 -6.330 -1.037 -4.817 1.00 1.77 H new ATOM 0 HG3 LYS A 23 -6.274 0.515 -4.005 1.00 1.77 H new ATOM 0 HD2 LYS A 23 -5.358 1.485 -6.218 1.00 2.37 H new ATOM 0 HD3 LYS A 23 -5.790 -0.045 -6.956 1.00 2.37 H new ATOM 0 HE2 LYS A 23 -7.664 1.932 -5.583 1.00 2.52 H new ATOM 0 HE3 LYS A 23 -7.644 1.501 -7.281 1.00 2.52 H new ATOM 0 HZ1 LYS A 23 -9.159 0.003 -6.778 1.00 2.29 H new ATOM 0 HZ2 LYS A 23 -7.956 -0.880 -5.968 1.00 2.29 H new ATOM 0 HZ3 LYS A 23 -8.934 0.208 -5.107 1.00 2.29 H new ATOM 364 N PHE A 24 -1.475 -0.864 -4.043 1.00 0.90 N ATOM 365 CA PHE A 24 -0.364 -1.168 -3.156 1.00 0.87 C ATOM 366 C PHE A 24 -0.695 -0.517 -1.821 1.00 0.89 C ATOM 367 O PHE A 24 -1.272 0.573 -1.794 1.00 1.12 O ATOM 368 CB PHE A 24 0.948 -0.639 -3.751 1.00 1.21 C ATOM 369 CG PHE A 24 1.070 -0.909 -5.237 1.00 1.49 C ATOM 370 CD1 PHE A 24 1.581 -2.134 -5.703 1.00 3.17 C ATOM 371 CD2 PHE A 24 0.561 0.033 -6.152 1.00 1.59 C ATOM 372 CE1 PHE A 24 1.593 -2.402 -7.084 1.00 3.78 C ATOM 373 CE2 PHE A 24 0.578 -0.234 -7.528 1.00 2.05 C ATOM 374 CZ PHE A 24 1.093 -1.453 -7.993 1.00 2.86 C ATOM 0 H PHE A 24 -1.552 0.130 -4.258 1.00 0.90 H new ATOM 0 HA PHE A 24 -0.225 -2.241 -3.024 1.00 0.87 H new ATOM 0 HB2 PHE A 24 1.015 0.435 -3.575 1.00 1.21 H new ATOM 0 HB3 PHE A 24 1.789 -1.100 -3.232 1.00 1.21 H new ATOM 0 HD1 PHE A 24 1.962 -2.864 -5.005 1.00 3.17 H new ATOM 0 HD2 PHE A 24 0.155 0.967 -5.791 1.00 1.59 H new ATOM 0 HE1 PHE A 24 1.987 -3.340 -7.447 1.00 3.78 H new ATOM 0 HE2 PHE A 24 0.196 0.496 -8.227 1.00 2.05 H new ATOM 0 HZ PHE A 24 1.106 -1.663 -9.052 1.00 2.86 H new ATOM 384 N TRP A 25 -0.384 -1.199 -0.728 1.00 0.67 N ATOM 385 CA TRP A 25 -0.799 -0.824 0.617 1.00 0.50 C ATOM 386 C TRP A 25 0.400 -0.989 1.546 1.00 0.49 C ATOM 387 O TRP A 25 1.420 -1.557 1.146 1.00 0.78 O ATOM 388 CB TRP A 25 -1.985 -1.704 1.058 1.00 0.38 C ATOM 389 CG TRP A 25 -3.096 -1.918 0.067 1.00 0.55 C ATOM 390 CD1 TRP A 25 -3.022 -2.665 -1.055 1.00 0.77 C ATOM 391 CD2 TRP A 25 -4.473 -1.439 0.116 1.00 0.56 C ATOM 392 NE1 TRP A 25 -4.231 -2.631 -1.716 1.00 0.86 N ATOM 393 CE2 TRP A 25 -5.186 -1.943 -1.008 1.00 0.67 C ATOM 394 CE3 TRP A 25 -5.196 -0.641 1.015 1.00 0.65 C ATOM 395 CZ2 TRP A 25 -6.551 -1.694 -1.214 1.00 0.73 C ATOM 396 CZ3 TRP A 25 -6.574 -0.399 0.844 1.00 0.81 C ATOM 397 CH2 TRP A 25 -7.253 -0.929 -0.267 1.00 0.79 C ATOM 0 H TRP A 25 0.178 -2.050 -0.752 1.00 0.67 H new ATOM 0 HA TRP A 25 -1.133 0.213 0.648 1.00 0.50 H new ATOM 0 HB2 TRP A 25 -1.593 -2.681 1.340 1.00 0.38 H new ATOM 0 HB3 TRP A 25 -2.416 -1.262 1.957 1.00 0.38 H new ATOM 0 HD1 TRP A 25 -2.148 -3.207 -1.385 1.00 0.77 H new ATOM 0 HE1 TRP A 25 -4.397 -3.065 -2.624 1.00 0.86 H new ATOM 0 HE3 TRP A 25 -4.684 -0.201 1.859 1.00 0.65 H new ATOM 0 HZ2 TRP A 25 -7.054 -2.084 -2.086 1.00 0.73 H new ATOM 0 HZ3 TRP A 25 -7.110 0.196 1.569 1.00 0.81 H new ATOM 0 HH2 TRP A 25 -8.310 -0.749 -0.392 1.00 0.79 H new ATOM 408 N HIS A 26 0.263 -0.564 2.800 1.00 0.42 N ATOM 409 CA HIS A 26 1.167 -1.002 3.865 1.00 0.51 C ATOM 410 C HIS A 26 0.674 -2.318 4.438 1.00 0.49 C ATOM 411 O HIS A 26 -0.503 -2.647 4.297 1.00 0.44 O ATOM 412 CB HIS A 26 1.241 0.043 4.981 1.00 0.61 C ATOM 413 CG HIS A 26 1.688 1.358 4.433 1.00 0.63 C ATOM 414 ND1 HIS A 26 0.906 2.486 4.248 1.00 0.48 N ATOM 415 CD2 HIS A 26 2.912 1.563 3.879 1.00 0.71 C ATOM 416 CE1 HIS A 26 1.674 3.359 3.582 1.00 0.48 C ATOM 417 NE2 HIS A 26 2.892 2.832 3.353 1.00 0.62 N ATOM 0 H HIS A 26 -0.464 0.083 3.105 1.00 0.42 H new ATOM 0 HA HIS A 26 2.164 -1.130 3.442 1.00 0.51 H new ATOM 0 HB2 HIS A 26 0.264 0.151 5.452 1.00 0.61 H new ATOM 0 HB3 HIS A 26 1.933 -0.290 5.755 1.00 0.61 H new ATOM 0 HD2 HIS A 26 3.737 0.866 3.857 1.00 0.71 H new ATOM 0 HE1 HIS A 26 1.361 4.345 3.273 1.00 0.48 H new ATOM 0 HE2 HIS A 26 3.664 3.294 2.873 1.00 0.62 H new ATOM 425 N LYS A 27 1.543 -3.032 5.159 1.00 0.64 N ATOM 426 CA LYS A 27 1.230 -4.309 5.782 1.00 0.79 C ATOM 427 C LYS A 27 -0.055 -4.218 6.601 1.00 0.79 C ATOM 428 O LYS A 27 -1.013 -4.920 6.278 1.00 0.93 O ATOM 429 CB LYS A 27 2.451 -4.789 6.594 1.00 1.06 C ATOM 430 CG LYS A 27 3.424 -5.619 5.731 1.00 1.52 C ATOM 431 CD LYS A 27 2.937 -7.072 5.614 1.00 2.74 C ATOM 432 CE LYS A 27 3.518 -7.859 4.435 1.00 4.29 C ATOM 433 NZ LYS A 27 4.962 -8.150 4.532 1.00 4.56 N ATOM 0 H LYS A 27 2.502 -2.727 5.326 1.00 0.64 H new ATOM 0 HA LYS A 27 1.032 -5.062 5.019 1.00 0.79 H new ATOM 0 HB2 LYS A 27 2.976 -3.927 7.005 1.00 1.06 H new ATOM 0 HB3 LYS A 27 2.112 -5.389 7.439 1.00 1.06 H new ATOM 0 HG2 LYS A 27 3.507 -5.176 4.738 1.00 1.52 H new ATOM 0 HG3 LYS A 27 4.420 -5.598 6.173 1.00 1.52 H new ATOM 0 HD2 LYS A 27 3.183 -7.597 6.537 1.00 2.74 H new ATOM 0 HD3 LYS A 27 1.850 -7.069 5.529 1.00 2.74 H new ATOM 0 HE2 LYS A 27 2.978 -8.801 4.345 1.00 4.29 H new ATOM 0 HE3 LYS A 27 3.336 -7.298 3.518 1.00 4.29 H new ATOM 0 HZ1 LYS A 27 5.266 -8.684 3.693 1.00 4.56 H new ATOM 0 HZ2 LYS A 27 5.493 -7.257 4.585 1.00 4.56 H new ATOM 0 HZ3 LYS A 27 5.146 -8.714 5.386 1.00 4.56 H new ATOM 447 N ALA A 28 -0.120 -3.364 7.624 1.00 0.84 N ATOM 448 CA ALA A 28 -1.319 -3.255 8.453 1.00 0.95 C ATOM 449 C ALA A 28 -2.477 -2.513 7.765 1.00 0.75 C ATOM 450 O ALA A 28 -3.590 -2.535 8.290 1.00 0.92 O ATOM 451 CB ALA A 28 -0.973 -2.606 9.792 1.00 1.26 C ATOM 0 H ALA A 28 0.640 -2.741 7.897 1.00 0.84 H new ATOM 0 HA ALA A 28 -1.677 -4.271 8.621 1.00 0.95 H new ATOM 0 HB1 ALA A 28 -1.873 -2.529 10.402 1.00 1.26 H new ATOM 0 HB2 ALA A 28 -0.233 -3.215 10.311 1.00 1.26 H new ATOM 0 HB3 ALA A 28 -0.566 -1.610 9.619 1.00 1.26 H new ATOM 457 N CYS A 29 -2.251 -1.902 6.596 1.00 0.49 N ATOM 458 CA CYS A 29 -3.258 -1.208 5.804 1.00 0.42 C ATOM 459 C CYS A 29 -3.893 -2.121 4.736 1.00 0.42 C ATOM 460 O CYS A 29 -4.735 -1.638 3.989 1.00 0.73 O ATOM 461 CB CYS A 29 -2.603 0.003 5.120 1.00 0.37 C ATOM 462 SG CYS A 29 -2.229 1.387 6.259 1.00 0.53 S ATOM 0 H CYS A 29 -1.327 -1.880 6.165 1.00 0.49 H new ATOM 0 HA CYS A 29 -4.056 -0.891 6.476 1.00 0.42 H new ATOM 0 HB2 CYS A 29 -1.679 -0.319 4.640 1.00 0.37 H new ATOM 0 HB3 CYS A 29 -3.263 0.363 4.331 1.00 0.37 H new ATOM 467 N PHE A 30 -3.540 -3.411 4.677 1.00 0.50 N ATOM 468 CA PHE A 30 -3.948 -4.369 3.646 1.00 0.49 C ATOM 469 C PHE A 30 -5.367 -4.124 3.112 1.00 1.48 C ATOM 470 O PHE A 30 -5.669 -4.462 1.963 1.00 3.25 O ATOM 471 CB PHE A 30 -3.803 -5.793 4.207 1.00 1.14 C ATOM 472 CG PHE A 30 -4.104 -6.884 3.198 1.00 1.00 C ATOM 473 CD1 PHE A 30 -3.082 -7.359 2.356 1.00 1.78 C ATOM 474 CD2 PHE A 30 -5.414 -7.385 3.056 1.00 2.06 C ATOM 475 CE1 PHE A 30 -3.374 -8.293 1.347 1.00 2.08 C ATOM 476 CE2 PHE A 30 -5.705 -8.315 2.045 1.00 1.89 C ATOM 477 CZ PHE A 30 -4.690 -8.759 1.181 1.00 1.22 C ATOM 478 OXT PHE A 30 -6.178 -3.575 3.890 1.00 1.50 O ATOM 0 H PHE A 30 -2.934 -3.833 5.380 1.00 0.50 H new ATOM 0 HA PHE A 30 -3.291 -4.234 2.787 1.00 0.49 H new ATOM 0 HB2 PHE A 30 -2.787 -5.925 4.578 1.00 1.14 H new ATOM 0 HB3 PHE A 30 -4.471 -5.907 5.061 1.00 1.14 H new ATOM 0 HD1 PHE A 30 -2.070 -7.005 2.485 1.00 1.78 H new ATOM 0 HD2 PHE A 30 -6.194 -7.053 3.725 1.00 2.06 H new ATOM 0 HE1 PHE A 30 -2.588 -8.652 0.700 1.00 2.08 H new ATOM 0 HE2 PHE A 30 -6.711 -8.690 1.931 1.00 1.89 H new ATOM 0 HZ PHE A 30 -4.920 -9.458 0.390 1.00 1.22 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -1.029 2.819 4.831 1.00 0.41 ZN