USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 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= -0.183 K(o=-0.18,f=-2.7!) USER MOD Single : A 4 ASN : amide:sc= -0.905 K(o=-0.91,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= -0.0347 (180deg=-0.226) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00988) USER MOD Single : A 19 ASN : amide:sc= -0.728 X(o=-0.73,f=-0.23) USER MOD Single : A 20 CYS SG : rot 151:sc= 0.572 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.603 9.738 -7.300 1.00 2.71 C HETATM 2 O ACE A 0 8.294 10.714 -6.613 1.00 3.32 O HETATM 3 CH3 ACE A 0 10.068 9.410 -7.541 1.00 3.41 C HETATM 0 H1 ACE A 0 10.286 8.415 -7.154 1.00 3.41 H new HETATM 0 H2 ACE A 0 10.276 9.437 -8.611 1.00 3.41 H new HETATM 0 H3 ACE A 0 10.694 10.143 -7.031 1.00 3.41 H new ATOM 7 N MET A 1 7.690 8.925 -7.833 1.00 2.51 N ATOM 8 CA MET A 1 6.251 9.096 -7.704 1.00 1.94 C ATOM 9 C MET A 1 5.639 7.710 -7.494 1.00 1.57 C ATOM 10 O MET A 1 5.249 7.038 -8.449 1.00 1.93 O ATOM 11 CB MET A 1 5.714 9.814 -8.954 1.00 2.22 C ATOM 12 CG MET A 1 4.244 10.210 -8.791 1.00 2.89 C ATOM 13 SD MET A 1 3.384 10.579 -10.344 1.00 3.81 S ATOM 14 CE MET A 1 4.263 12.074 -10.864 1.00 4.82 C ATOM 0 H MET A 1 7.945 8.105 -8.383 1.00 2.51 H new ATOM 0 HA MET A 1 5.983 9.718 -6.850 1.00 1.94 H new ATOM 0 HB2 MET A 1 6.312 10.705 -9.147 1.00 2.22 H new ATOM 0 HB3 MET A 1 5.822 9.164 -9.822 1.00 2.22 H new ATOM 0 HG2 MET A 1 3.718 9.402 -8.283 1.00 2.89 H new ATOM 0 HG3 MET A 1 4.187 11.084 -8.143 1.00 2.89 H new ATOM 0 HE1 MET A 1 3.851 12.429 -11.809 1.00 4.82 H new ATOM 0 HE2 MET A 1 4.147 12.847 -10.104 1.00 4.82 H new ATOM 0 HE3 MET A 1 5.321 11.848 -10.992 1.00 4.82 H new ATOM 24 N ASN A 2 5.573 7.256 -6.243 1.00 1.42 N ATOM 25 CA ASN A 2 5.032 5.936 -5.903 1.00 1.20 C ATOM 26 C ASN A 2 3.495 6.008 -5.798 1.00 0.93 C ATOM 27 O ASN A 2 2.944 7.118 -5.740 1.00 1.00 O ATOM 28 CB ASN A 2 5.668 5.441 -4.586 1.00 1.50 C ATOM 29 CG ASN A 2 6.745 4.385 -4.805 1.00 2.13 C ATOM 30 OD1 ASN A 2 6.515 3.368 -5.455 1.00 2.37 O ATOM 31 ND2 ASN A 2 7.930 4.584 -4.251 1.00 2.68 N ATOM 0 H ASN A 2 5.892 7.791 -5.435 1.00 1.42 H new ATOM 0 HA ASN A 2 5.278 5.222 -6.689 1.00 1.20 H new ATOM 0 HB2 ASN A 2 6.101 6.290 -4.057 1.00 1.50 H new ATOM 0 HB3 ASN A 2 4.889 5.030 -3.945 1.00 1.50 H new ATOM 0 HD21 ASN A 2 8.668 3.888 -4.361 1.00 2.68 H new ATOM 0 HD22 ASN A 2 8.106 5.433 -3.714 1.00 2.68 H new ATOM 38 N PRO A 3 2.786 4.859 -5.768 1.00 0.84 N ATOM 39 CA PRO A 3 1.344 4.807 -5.550 1.00 0.77 C ATOM 40 C PRO A 3 1.003 5.177 -4.105 1.00 0.71 C ATOM 41 O PRO A 3 1.886 5.465 -3.287 1.00 0.70 O ATOM 42 CB PRO A 3 0.923 3.380 -5.914 1.00 1.02 C ATOM 43 CG PRO A 3 2.164 2.537 -5.674 1.00 1.16 C ATOM 44 CD PRO A 3 3.322 3.508 -5.887 1.00 1.00 C ATOM 0 HA PRO A 3 0.804 5.528 -6.164 1.00 0.77 H new ATOM 0 HB2 PRO A 3 0.090 3.043 -5.296 1.00 1.02 H new ATOM 0 HB3 PRO A 3 0.596 3.316 -6.952 1.00 1.02 H new ATOM 0 HG2 PRO A 3 2.174 2.120 -4.667 1.00 1.16 H new ATOM 0 HG3 PRO A 3 2.215 1.697 -6.367 1.00 1.16 H new ATOM 0 HD2 PRO A 3 4.105 3.339 -5.148 1.00 1.00 H new ATOM 0 HD3 PRO A 3 3.772 3.359 -6.868 1.00 1.00 H new ATOM 52 N ASN A 4 -0.287 5.219 -3.779 1.00 0.83 N ATOM 53 CA ASN A 4 -0.777 5.717 -2.497 1.00 0.76 C ATOM 54 C ASN A 4 -1.612 4.644 -1.823 1.00 0.63 C ATOM 55 O ASN A 4 -2.479 4.041 -2.454 1.00 0.77 O ATOM 56 CB ASN A 4 -1.583 7.011 -2.702 1.00 1.02 C ATOM 57 CG ASN A 4 -0.758 8.220 -3.134 1.00 1.31 C ATOM 58 OD1 ASN A 4 -1.312 9.256 -3.489 1.00 2.66 O ATOM 59 ND2 ASN A 4 0.563 8.142 -3.151 1.00 1.31 N ATOM 0 H ASN A 4 -1.029 4.905 -4.405 1.00 0.83 H new ATOM 0 HA ASN A 4 0.067 5.953 -1.849 1.00 0.76 H new ATOM 0 HB2 ASN A 4 -2.352 6.828 -3.452 1.00 1.02 H new ATOM 0 HB3 ASN A 4 -2.096 7.253 -1.771 1.00 1.02 H new ATOM 0 HD21 ASN A 4 1.117 8.941 -3.458 1.00 1.31 H new ATOM 0 HD22 ASN A 4 1.027 7.283 -2.857 1.00 1.31 H new ATOM 66 N CYS A 5 -1.345 4.415 -0.538 1.00 0.47 N ATOM 67 CA CYS A 5 -2.148 3.585 0.327 1.00 0.41 C ATOM 68 C CYS A 5 -3.496 4.281 0.486 1.00 0.58 C ATOM 69 O CYS A 5 -3.607 5.280 1.206 1.00 0.80 O ATOM 70 CB CYS A 5 -1.406 3.429 1.654 1.00 0.44 C ATOM 71 SG CYS A 5 -2.218 2.260 2.779 1.00 0.39 S ATOM 0 H CYS A 5 -0.536 4.819 -0.066 1.00 0.47 H new ATOM 0 HA CYS A 5 -2.318 2.586 -0.074 1.00 0.41 H new ATOM 0 HB2 CYS A 5 -0.388 3.091 1.459 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -1.331 4.402 2.140 1.00 0.44 H new ATOM 76 N ALA A 6 -4.522 3.731 -0.159 1.00 0.92 N ATOM 77 CA ALA A 6 -5.896 4.172 0.016 1.00 1.27 C ATOM 78 C ALA A 6 -6.459 3.822 1.403 1.00 1.01 C ATOM 79 O ALA A 6 -7.660 3.997 1.643 1.00 1.20 O ATOM 80 CB ALA A 6 -6.759 3.583 -1.097 1.00 1.80 C ATOM 0 H ALA A 6 -4.419 2.962 -0.821 1.00 0.92 H new ATOM 0 HA ALA A 6 -5.912 5.260 -0.047 1.00 1.27 H new ATOM 0 HB1 ALA A 6 -7.791 3.911 -0.970 1.00 1.80 H new ATOM 0 HB2 ALA A 6 -6.387 3.922 -2.064 1.00 1.80 H new ATOM 0 HB3 ALA A 6 -6.716 2.495 -1.053 1.00 1.80 H new ATOM 86 N ARG A 7 -5.638 3.302 2.324 1.00 0.66 N ATOM 87 CA ARG A 7 -6.028 3.136 3.713 1.00 0.64 C ATOM 88 C ARG A 7 -5.562 4.353 4.492 1.00 0.70 C ATOM 89 O ARG A 7 -6.406 5.152 4.895 1.00 0.94 O ATOM 90 CB ARG A 7 -5.536 1.790 4.270 1.00 0.62 C ATOM 91 CG ARG A 7 -6.564 1.143 5.207 1.00 0.72 C ATOM 92 CD ARG A 7 -6.823 1.949 6.480 1.00 1.81 C ATOM 93 NE ARG A 7 -5.614 2.036 7.307 1.00 3.37 N ATOM 94 CZ ARG A 7 -5.352 2.993 8.198 1.00 4.67 C ATOM 95 NH1 ARG A 7 -6.246 3.933 8.467 1.00 4.91 N ATOM 96 NH2 ARG A 7 -4.184 2.999 8.820 1.00 6.50 N ATOM 0 H ARG A 7 -4.689 2.988 2.119 1.00 0.66 H new ATOM 0 HA ARG A 7 -7.112 3.087 3.811 1.00 0.64 H new ATOM 0 HB2 ARG A 7 -5.323 1.112 3.443 1.00 0.62 H new ATOM 0 HB3 ARG A 7 -4.600 1.941 4.808 1.00 0.62 H new ATOM 0 HG2 ARG A 7 -7.504 1.016 4.670 1.00 0.72 H new ATOM 0 HG3 ARG A 7 -6.217 0.147 5.482 1.00 0.72 H new ATOM 0 HD2 ARG A 7 -7.160 2.952 6.217 1.00 1.81 H new ATOM 0 HD3 ARG A 7 -7.625 1.483 7.052 1.00 1.81 H new ATOM 0 HE ARG A 7 -4.915 1.302 7.191 1.00 3.37 H new ATOM 0 HH11 ARG A 7 -7.148 3.931 7.990 1.00 4.91 H new ATOM 0 HH12 ARG A 7 -6.033 4.659 9.151 1.00 4.91 H new ATOM 0 HH21 ARG A 7 -3.494 2.276 8.616 1.00 6.50 H new ATOM 0 HH22 ARG A 7 -3.974 3.727 9.503 1.00 6.50 H new ATOM 110 N CYS A 8 -4.254 4.507 4.700 1.00 0.63 N ATOM 111 CA CYS A 8 -3.736 5.445 5.684 1.00 0.74 C ATOM 112 C CYS A 8 -3.634 6.870 5.122 1.00 0.86 C ATOM 113 O CYS A 8 -3.712 7.833 5.891 1.00 1.20 O ATOM 114 CB CYS A 8 -2.377 4.929 6.171 1.00 0.69 C ATOM 115 SG CYS A 8 -1.207 4.930 4.785 1.00 0.48 S ATOM 0 H CYS A 8 -3.535 3.989 4.195 1.00 0.63 H new ATOM 0 HA CYS A 8 -4.428 5.507 6.524 1.00 0.74 H new ATOM 0 HB2 CYS A 8 -2.003 5.559 6.978 1.00 0.69 H new ATOM 0 HB3 CYS A 8 -2.480 3.922 6.575 1.00 0.69 H new ATOM 120 N GLY A 9 -3.513 7.019 3.798 1.00 0.75 N ATOM 121 CA GLY A 9 -3.289 8.302 3.151 1.00 0.95 C ATOM 122 C GLY A 9 -1.808 8.651 2.999 1.00 0.86 C ATOM 123 O GLY A 9 -1.488 9.839 2.885 1.00 1.34 O ATOM 0 H GLY A 9 -3.570 6.238 3.144 1.00 0.75 H new ATOM 0 HA2 GLY A 9 -3.756 8.291 2.166 1.00 0.95 H new ATOM 0 HA3 GLY A 9 -3.782 9.084 3.729 1.00 0.95 H new ATOM 127 N LYS A 10 -0.896 7.667 3.000 1.00 0.41 N ATOM 128 CA LYS A 10 0.530 7.873 2.725 1.00 0.41 C ATOM 129 C LYS A 10 0.973 7.165 1.448 1.00 0.43 C ATOM 130 O LYS A 10 0.333 6.206 1.007 1.00 0.50 O ATOM 131 CB LYS A 10 1.395 7.465 3.929 1.00 0.59 C ATOM 132 CG LYS A 10 0.819 8.025 5.230 1.00 0.74 C ATOM 133 CD LYS A 10 1.857 8.112 6.348 1.00 1.11 C ATOM 134 CE LYS A 10 1.221 8.709 7.602 1.00 2.06 C ATOM 135 NZ LYS A 10 0.773 10.106 7.411 1.00 2.94 N ATOM 0 H LYS A 10 -1.133 6.694 3.195 1.00 0.41 H new ATOM 0 HA LYS A 10 0.676 8.941 2.561 1.00 0.41 H new ATOM 0 HB2 LYS A 10 1.451 6.378 3.990 1.00 0.59 H new ATOM 0 HB3 LYS A 10 2.413 7.830 3.791 1.00 0.59 H new ATOM 0 HG2 LYS A 10 0.409 9.018 5.043 1.00 0.74 H new ATOM 0 HG3 LYS A 10 -0.008 7.395 5.557 1.00 0.74 H new ATOM 0 HD2 LYS A 10 2.252 7.120 6.567 1.00 1.11 H new ATOM 0 HD3 LYS A 10 2.698 8.727 6.028 1.00 1.11 H new ATOM 0 HE2 LYS A 10 0.369 8.097 7.898 1.00 2.06 H new ATOM 0 HE3 LYS A 10 1.940 8.672 8.421 1.00 2.06 H new ATOM 0 HZ1 LYS A 10 0.572 10.536 8.337 1.00 2.94 H new ATOM 0 HZ2 LYS A 10 1.521 10.648 6.932 1.00 2.94 H new ATOM 0 HZ3 LYS A 10 -0.089 10.118 6.830 1.00 2.94 H new ATOM 149 N ILE A 11 2.046 7.658 0.836 1.00 0.53 N ATOM 150 CA ILE A 11 2.725 7.033 -0.292 1.00 0.61 C ATOM 151 C ILE A 11 3.158 5.604 0.065 1.00 0.59 C ATOM 152 O ILE A 11 3.411 5.313 1.233 1.00 0.62 O ATOM 153 CB ILE A 11 3.884 7.952 -0.737 1.00 0.71 C ATOM 154 CG1 ILE A 11 4.275 7.665 -2.195 1.00 0.87 C ATOM 155 CG2 ILE A 11 5.096 7.862 0.206 1.00 0.73 C ATOM 156 CD1 ILE A 11 5.359 8.607 -2.724 1.00 1.34 C ATOM 0 H ILE A 11 2.481 8.535 1.123 1.00 0.53 H new ATOM 0 HA ILE A 11 2.054 6.923 -1.144 1.00 0.61 H new ATOM 0 HB ILE A 11 3.527 8.980 -0.679 1.00 0.71 H new ATOM 0 HG12 ILE A 11 4.626 6.636 -2.275 1.00 0.87 H new ATOM 0 HG13 ILE A 11 3.390 7.749 -2.825 1.00 0.87 H new ATOM 0 HG21 ILE A 11 5.884 8.526 -0.150 1.00 0.73 H new ATOM 0 HG22 ILE A 11 4.798 8.159 1.211 1.00 0.73 H new ATOM 0 HG23 ILE A 11 5.467 6.837 0.225 1.00 0.73 H new ATOM 0 HD11 ILE A 11 5.590 8.352 -3.758 1.00 1.34 H new ATOM 0 HD12 ILE A 11 5.002 9.636 -2.675 1.00 1.34 H new ATOM 0 HD13 ILE A 11 6.258 8.505 -2.116 1.00 1.34 H new ATOM 168 N VAL A 12 3.361 4.744 -0.928 1.00 0.57 N ATOM 169 CA VAL A 12 3.762 3.345 -0.766 1.00 0.57 C ATOM 170 C VAL A 12 5.256 3.262 -1.102 1.00 0.43 C ATOM 171 O VAL A 12 5.813 4.182 -1.707 1.00 1.05 O ATOM 172 CB VAL A 12 2.870 2.466 -1.675 1.00 0.80 C ATOM 173 CG1 VAL A 12 3.222 0.972 -1.660 1.00 0.94 C ATOM 174 CG2 VAL A 12 1.394 2.587 -1.262 1.00 1.06 C ATOM 0 H VAL A 12 3.247 5.010 -1.906 1.00 0.57 H new ATOM 0 HA VAL A 12 3.625 2.976 0.250 1.00 0.57 H new ATOM 0 HB VAL A 12 3.049 2.845 -2.681 1.00 0.80 H new ATOM 0 HG11 VAL A 12 2.547 0.432 -2.324 1.00 0.94 H new ATOM 0 HG12 VAL A 12 4.249 0.837 -1.999 1.00 0.94 H new ATOM 0 HG13 VAL A 12 3.120 0.584 -0.646 1.00 0.94 H new ATOM 0 HG21 VAL A 12 0.782 1.962 -1.912 1.00 1.06 H new ATOM 0 HG22 VAL A 12 1.277 2.259 -0.229 1.00 1.06 H new ATOM 0 HG23 VAL A 12 1.075 3.625 -1.352 1.00 1.06 H new ATOM 184 N TYR A 13 5.935 2.207 -0.653 1.00 0.77 N ATOM 185 CA TYR A 13 7.389 2.090 -0.673 1.00 0.68 C ATOM 186 C TYR A 13 7.783 0.666 -1.063 1.00 0.70 C ATOM 187 O TYR A 13 7.012 -0.252 -0.787 1.00 0.71 O ATOM 188 CB TYR A 13 7.921 2.380 0.736 1.00 1.08 C ATOM 189 CG TYR A 13 7.876 3.828 1.171 1.00 1.24 C ATOM 190 CD1 TYR A 13 6.730 4.343 1.803 1.00 2.54 C ATOM 191 CD2 TYR A 13 9.005 4.650 0.993 1.00 1.37 C ATOM 192 CE1 TYR A 13 6.716 5.663 2.280 1.00 2.77 C ATOM 193 CE2 TYR A 13 8.992 5.977 1.453 1.00 1.51 C ATOM 194 CZ TYR A 13 7.854 6.484 2.119 1.00 1.78 C ATOM 195 OH TYR A 13 7.850 7.759 2.596 1.00 2.10 O ATOM 0 H TYR A 13 5.474 1.389 -0.255 1.00 0.77 H new ATOM 0 HA TYR A 13 7.806 2.794 -1.393 1.00 0.68 H new ATOM 0 HB2 TYR A 13 7.348 1.788 1.449 1.00 1.08 H new ATOM 0 HB3 TYR A 13 8.953 2.035 0.792 1.00 1.08 H new ATOM 0 HD1 TYR A 13 5.856 3.720 1.922 1.00 2.54 H new ATOM 0 HD2 TYR A 13 9.884 4.259 0.501 1.00 1.37 H new ATOM 0 HE1 TYR A 13 5.835 6.051 2.770 1.00 2.77 H new ATOM 0 HE2 TYR A 13 9.853 6.610 1.297 1.00 1.51 H new ATOM 0 HH TYR A 13 8.712 8.184 2.402 1.00 2.10 H new ATOM 205 N PRO A 14 8.993 0.433 -1.601 1.00 0.99 N ATOM 206 CA PRO A 14 9.400 -0.884 -2.066 1.00 1.22 C ATOM 207 C PRO A 14 9.411 -1.939 -0.962 1.00 1.25 C ATOM 208 O PRO A 14 8.997 -3.061 -1.244 1.00 1.81 O ATOM 209 CB PRO A 14 10.779 -0.708 -2.721 1.00 1.84 C ATOM 210 CG PRO A 14 11.281 0.626 -2.187 1.00 1.84 C ATOM 211 CD PRO A 14 9.999 1.420 -1.951 1.00 1.26 C ATOM 0 HA PRO A 14 8.673 -1.267 -2.783 1.00 1.22 H new ATOM 0 HB2 PRO A 14 11.453 -1.522 -2.454 1.00 1.84 H new ATOM 0 HB3 PRO A 14 10.705 -0.699 -3.808 1.00 1.84 H new ATOM 0 HG2 PRO A 14 11.851 0.501 -1.266 1.00 1.84 H new ATOM 0 HG3 PRO A 14 11.936 1.124 -2.902 1.00 1.84 H new ATOM 0 HD2 PRO A 14 10.130 2.148 -1.151 1.00 1.26 H new ATOM 0 HD3 PRO A 14 9.711 1.975 -2.844 1.00 1.26 H new ATOM 219 N THR A 15 9.846 -1.609 0.258 1.00 1.33 N ATOM 220 CA THR A 15 9.881 -2.559 1.373 1.00 1.39 C ATOM 221 C THR A 15 8.542 -2.597 2.134 1.00 1.46 C ATOM 222 O THR A 15 8.401 -3.327 3.113 1.00 2.08 O ATOM 223 CB THR A 15 11.053 -2.231 2.328 1.00 1.56 C ATOM 224 OG1 THR A 15 12.067 -1.461 1.699 1.00 1.75 O ATOM 225 CG2 THR A 15 11.707 -3.510 2.858 1.00 2.71 C ATOM 0 H THR A 15 10.183 -0.677 0.500 1.00 1.33 H new ATOM 0 HA THR A 15 10.042 -3.553 0.956 1.00 1.39 H new ATOM 0 HB THR A 15 10.615 -1.655 3.143 1.00 1.56 H new ATOM 0 HG1 THR A 15 12.784 -1.278 2.341 1.00 1.75 H new ATOM 0 HG21 THR A 15 12.527 -3.249 3.527 1.00 2.71 H new ATOM 0 HG22 THR A 15 10.968 -4.098 3.403 1.00 2.71 H new ATOM 0 HG23 THR A 15 12.092 -4.095 2.023 1.00 2.71 H new ATOM 233 N GLU A 16 7.543 -1.803 1.734 1.00 1.04 N ATOM 234 CA GLU A 16 6.230 -1.749 2.363 1.00 1.11 C ATOM 235 C GLU A 16 5.185 -1.582 1.252 1.00 1.27 C ATOM 236 O GLU A 16 4.343 -0.687 1.274 1.00 2.39 O ATOM 237 CB GLU A 16 6.232 -0.648 3.439 1.00 1.14 C ATOM 238 CG GLU A 16 4.955 -0.595 4.294 1.00 1.72 C ATOM 239 CD GLU A 16 4.889 -1.538 5.488 1.00 2.29 C ATOM 240 OE1 GLU A 16 5.527 -2.613 5.451 1.00 3.09 O ATOM 241 OE2 GLU A 16 4.119 -1.227 6.428 1.00 3.25 O ATOM 0 H GLU A 16 7.633 -1.166 0.943 1.00 1.04 H new ATOM 0 HA GLU A 16 5.972 -2.665 2.895 1.00 1.11 H new ATOM 0 HB2 GLU A 16 7.089 -0.800 4.096 1.00 1.14 H new ATOM 0 HB3 GLU A 16 6.370 0.318 2.953 1.00 1.14 H new ATOM 0 HG2 GLU A 16 4.833 0.425 4.659 1.00 1.72 H new ATOM 0 HG3 GLU A 16 4.104 -0.806 3.647 1.00 1.72 H new ATOM 248 N LYS A 17 5.287 -2.438 0.239 1.00 0.91 N ATOM 249 CA LYS A 17 4.293 -2.645 -0.808 1.00 0.88 C ATOM 250 C LYS A 17 3.294 -3.723 -0.384 1.00 1.09 C ATOM 251 O LYS A 17 3.563 -4.471 0.560 1.00 2.56 O ATOM 252 CB LYS A 17 5.040 -3.046 -2.091 1.00 1.26 C ATOM 253 CG LYS A 17 5.856 -4.342 -1.915 1.00 3.08 C ATOM 254 CD LYS A 17 6.796 -4.583 -3.094 1.00 3.53 C ATOM 255 CE LYS A 17 7.763 -5.742 -2.807 1.00 5.42 C ATOM 256 NZ LYS A 17 7.070 -7.028 -2.595 1.00 6.62 N ATOM 0 H LYS A 17 6.106 -3.035 0.121 1.00 0.91 H new ATOM 0 HA LYS A 17 3.723 -1.733 -0.986 1.00 0.88 H new ATOM 0 HB2 LYS A 17 4.322 -3.179 -2.900 1.00 1.26 H new ATOM 0 HB3 LYS A 17 5.708 -2.237 -2.388 1.00 1.26 H new ATOM 0 HG2 LYS A 17 6.435 -4.285 -0.994 1.00 3.08 H new ATOM 0 HG3 LYS A 17 5.177 -5.188 -1.812 1.00 3.08 H new ATOM 0 HD2 LYS A 17 6.213 -4.806 -3.988 1.00 3.53 H new ATOM 0 HD3 LYS A 17 7.363 -3.676 -3.301 1.00 3.53 H new ATOM 0 HE2 LYS A 17 8.459 -5.843 -3.640 1.00 5.42 H new ATOM 0 HE3 LYS A 17 8.355 -5.504 -1.924 1.00 5.42 H new ATOM 0 HZ1 LYS A 17 7.773 -7.782 -2.456 1.00 6.62 H new ATOM 0 HZ2 LYS A 17 6.463 -6.961 -1.753 1.00 6.62 H new ATOM 0 HZ3 LYS A 17 6.485 -7.248 -3.426 1.00 6.62 H new ATOM 270 N VAL A 18 2.203 -3.862 -1.138 1.00 0.81 N ATOM 271 CA VAL A 18 1.291 -4.989 -1.180 1.00 0.91 C ATOM 272 C VAL A 18 0.706 -5.006 -2.597 1.00 1.06 C ATOM 273 O VAL A 18 0.427 -3.939 -3.149 1.00 1.25 O ATOM 274 CB VAL A 18 0.157 -4.849 -0.132 1.00 1.13 C ATOM 275 CG1 VAL A 18 -0.813 -6.040 -0.164 1.00 2.10 C ATOM 276 CG2 VAL A 18 0.643 -4.713 1.316 1.00 1.41 C ATOM 0 H VAL A 18 1.918 -3.126 -1.784 1.00 0.81 H new ATOM 0 HA VAL A 18 1.815 -5.915 -0.943 1.00 0.91 H new ATOM 0 HB VAL A 18 -0.339 -3.924 -0.427 1.00 1.13 H new ATOM 0 HG11 VAL A 18 -1.590 -5.897 0.587 1.00 2.10 H new ATOM 0 HG12 VAL A 18 -1.271 -6.110 -1.151 1.00 2.10 H new ATOM 0 HG13 VAL A 18 -0.267 -6.959 0.049 1.00 2.10 H new ATOM 0 HG21 VAL A 18 -0.216 -4.620 1.981 1.00 1.41 H new ATOM 0 HG22 VAL A 18 1.221 -5.596 1.590 1.00 1.41 H new ATOM 0 HG23 VAL A 18 1.270 -3.826 1.408 1.00 1.41 H new ATOM 286 N ASN A 19 0.456 -6.197 -3.144 1.00 1.15 N ATOM 287 CA ASN A 19 -0.417 -6.458 -4.282 1.00 1.24 C ATOM 288 C ASN A 19 -1.321 -7.620 -3.888 1.00 1.14 C ATOM 289 O ASN A 19 -0.881 -8.769 -3.866 1.00 2.03 O ATOM 290 CB ASN A 19 0.385 -6.798 -5.543 1.00 2.01 C ATOM 291 CG ASN A 19 -0.527 -7.148 -6.720 1.00 3.07 C ATOM 292 OD1 ASN A 19 -0.688 -6.366 -7.650 1.00 4.48 O ATOM 293 ND2 ASN A 19 -1.155 -8.313 -6.711 1.00 3.66 N ATOM 0 H ASN A 19 0.882 -7.050 -2.782 1.00 1.15 H new ATOM 0 HA ASN A 19 -1.001 -5.569 -4.521 1.00 1.24 H new ATOM 0 HB2 ASN A 19 1.016 -5.951 -5.812 1.00 2.01 H new ATOM 0 HB3 ASN A 19 1.049 -7.637 -5.336 1.00 2.01 H new ATOM 0 HD21 ASN A 19 -1.776 -8.563 -7.480 1.00 3.66 H new ATOM 0 HD22 ASN A 19 -1.018 -8.960 -5.935 1.00 3.66 H new ATOM 300 N CYS A 20 -2.579 -7.327 -3.583 1.00 0.83 N ATOM 301 CA CYS A 20 -3.585 -8.294 -3.132 1.00 1.35 C ATOM 302 C CYS A 20 -4.904 -8.089 -3.890 1.00 1.46 C ATOM 303 O CYS A 20 -5.994 -8.377 -3.390 1.00 3.01 O ATOM 304 CB CYS A 20 -3.760 -8.115 -1.624 1.00 2.23 C ATOM 305 SG CYS A 20 -4.279 -6.406 -1.298 1.00 2.63 S ATOM 0 H CYS A 20 -2.945 -6.377 -3.643 1.00 0.83 H new ATOM 0 HA CYS A 20 -3.262 -9.314 -3.340 1.00 1.35 H new ATOM 0 HB2 CYS A 20 -4.504 -8.815 -1.244 1.00 2.23 H new ATOM 0 HB3 CYS A 20 -2.825 -8.331 -1.107 1.00 2.23 H new ATOM 0 HG CYS A 20 -4.996 -6.369 -0.214 1.00 2.63 H new ATOM 311 N LEU A 21 -4.790 -7.447 -5.046 1.00 1.09 N ATOM 312 CA LEU A 21 -5.753 -6.733 -5.852 1.00 0.96 C ATOM 313 C LEU A 21 -4.873 -5.951 -6.829 1.00 1.12 C ATOM 314 O LEU A 21 -3.643 -5.935 -6.709 1.00 2.37 O ATOM 315 CB LEU A 21 -6.633 -5.773 -5.007 1.00 1.65 C ATOM 316 CG LEU A 21 -8.127 -6.141 -5.037 1.00 1.49 C ATOM 317 CD1 LEU A 21 -8.908 -5.173 -4.143 1.00 2.53 C ATOM 318 CD2 LEU A 21 -8.710 -6.070 -6.454 1.00 2.24 C ATOM 0 H LEU A 21 -3.877 -7.417 -5.500 1.00 1.09 H new ATOM 0 HA LEU A 21 -6.463 -7.401 -6.340 1.00 0.96 H new ATOM 0 HB2 LEU A 21 -6.283 -5.783 -3.975 1.00 1.65 H new ATOM 0 HB3 LEU A 21 -6.508 -4.755 -5.376 1.00 1.65 H new ATOM 0 HG LEU A 21 -8.217 -7.166 -4.679 1.00 1.49 H new ATOM 0 HD11 LEU A 21 -9.966 -5.432 -4.163 1.00 2.53 H new ATOM 0 HD12 LEU A 21 -8.537 -5.242 -3.120 1.00 2.53 H new ATOM 0 HD13 LEU A 21 -8.777 -4.154 -4.508 1.00 2.53 H new ATOM 0 HD21 LEU A 21 -9.766 -6.338 -6.427 1.00 2.24 H new ATOM 0 HD22 LEU A 21 -8.602 -5.057 -6.841 1.00 2.24 H new ATOM 0 HD23 LEU A 21 -8.176 -6.765 -7.102 1.00 2.24 H new ATOM 330 N ASP A 22 -5.486 -5.200 -7.725 1.00 0.80 N ATOM 331 CA ASP A 22 -4.806 -4.321 -8.677 1.00 0.97 C ATOM 332 C ASP A 22 -4.465 -2.968 -8.025 1.00 0.85 C ATOM 333 O ASP A 22 -4.193 -1.990 -8.726 1.00 1.11 O ATOM 334 CB ASP A 22 -5.699 -4.120 -9.916 1.00 1.49 C ATOM 335 CG ASP A 22 -6.802 -3.086 -9.680 1.00 2.19 C ATOM 336 OD1 ASP A 22 -7.544 -3.225 -8.686 1.00 3.24 O ATOM 337 OD2 ASP A 22 -6.907 -2.119 -10.472 1.00 3.15 O ATOM 0 H ASP A 22 -6.501 -5.179 -7.819 1.00 0.80 H new ATOM 0 HA ASP A 22 -3.869 -4.786 -8.984 1.00 0.97 H new ATOM 0 HB2 ASP A 22 -5.082 -3.803 -10.757 1.00 1.49 H new ATOM 0 HB3 ASP A 22 -6.151 -5.072 -10.193 1.00 1.49 H new ATOM 342 N LYS A 23 -4.464 -2.908 -6.688 1.00 0.72 N ATOM 343 CA LYS A 23 -4.250 -1.722 -5.863 1.00 0.85 C ATOM 344 C LYS A 23 -3.002 -1.929 -5.013 1.00 0.71 C ATOM 345 O LYS A 23 -2.490 -3.051 -4.920 1.00 0.78 O ATOM 346 CB LYS A 23 -5.484 -1.468 -4.971 1.00 1.25 C ATOM 347 CG LYS A 23 -6.831 -1.389 -5.710 1.00 1.57 C ATOM 348 CD LYS A 23 -6.832 -0.297 -6.787 1.00 2.27 C ATOM 349 CE LYS A 23 -8.135 -0.230 -7.587 1.00 2.82 C ATOM 350 NZ LYS A 23 -9.280 0.219 -6.774 1.00 2.66 N ATOM 0 H LYS A 23 -4.623 -3.741 -6.122 1.00 0.72 H new ATOM 0 HA LYS A 23 -4.108 -0.848 -6.499 1.00 0.85 H new ATOM 0 HB2 LYS A 23 -5.543 -2.263 -4.228 1.00 1.25 H new ATOM 0 HB3 LYS A 23 -5.332 -0.535 -4.428 1.00 1.25 H new ATOM 0 HG2 LYS A 23 -7.049 -2.353 -6.170 1.00 1.57 H new ATOM 0 HG3 LYS A 23 -7.627 -1.191 -4.992 1.00 1.57 H new ATOM 0 HD2 LYS A 23 -6.655 0.669 -6.314 1.00 2.27 H new ATOM 0 HD3 LYS A 23 -6.003 -0.473 -7.472 1.00 2.27 H new ATOM 0 HE2 LYS A 23 -8.005 0.449 -8.430 1.00 2.82 H new ATOM 0 HE3 LYS A 23 -8.353 -1.214 -8.002 1.00 2.82 H new ATOM 0 HZ1 LYS A 23 -10.136 0.246 -7.365 1.00 2.66 H new ATOM 0 HZ2 LYS A 23 -9.425 -0.442 -5.984 1.00 2.66 H new ATOM 0 HZ3 LYS A 23 -9.088 1.170 -6.399 1.00 2.66 H new ATOM 364 N PHE A 24 -2.520 -0.865 -4.378 1.00 0.75 N ATOM 365 CA PHE A 24 -1.307 -0.881 -3.574 1.00 0.76 C ATOM 366 C PHE A 24 -1.662 -0.491 -2.147 1.00 0.65 C ATOM 367 O PHE A 24 -2.474 0.409 -1.933 1.00 0.69 O ATOM 368 CB PHE A 24 -0.279 0.087 -4.170 1.00 1.01 C ATOM 369 CG PHE A 24 0.205 -0.285 -5.559 1.00 1.26 C ATOM 370 CD1 PHE A 24 -0.575 0.025 -6.690 1.00 2.04 C ATOM 371 CD2 PHE A 24 1.440 -0.939 -5.727 1.00 2.52 C ATOM 372 CE1 PHE A 24 -0.127 -0.311 -7.977 1.00 2.35 C ATOM 373 CE2 PHE A 24 1.896 -1.259 -7.019 1.00 3.31 C ATOM 374 CZ PHE A 24 1.115 -0.943 -8.143 1.00 2.74 C ATOM 0 H PHE A 24 -2.972 0.049 -4.410 1.00 0.75 H new ATOM 0 HA PHE A 24 -0.867 -1.878 -3.570 1.00 0.76 H new ATOM 0 HB2 PHE A 24 -0.717 1.084 -4.207 1.00 1.01 H new ATOM 0 HB3 PHE A 24 0.581 0.141 -3.502 1.00 1.01 H new ATOM 0 HD1 PHE A 24 -1.524 0.525 -6.566 1.00 2.04 H new ATOM 0 HD2 PHE A 24 2.037 -1.195 -4.864 1.00 2.52 H new ATOM 0 HE1 PHE A 24 -0.737 -0.083 -8.838 1.00 2.35 H new ATOM 0 HE2 PHE A 24 2.850 -1.749 -7.147 1.00 3.31 H new ATOM 0 HZ PHE A 24 1.470 -1.186 -9.134 1.00 2.74 H new ATOM 384 N TRP A 25 -1.052 -1.159 -1.173 1.00 0.58 N ATOM 385 CA TRP A 25 -1.212 -0.859 0.243 1.00 0.49 C ATOM 386 C TRP A 25 0.164 -0.909 0.890 1.00 0.57 C ATOM 387 O TRP A 25 1.135 -1.349 0.269 1.00 0.75 O ATOM 388 CB TRP A 25 -2.172 -1.872 0.894 1.00 0.40 C ATOM 389 CG TRP A 25 -3.398 -2.162 0.088 1.00 0.41 C ATOM 390 CD1 TRP A 25 -3.539 -3.173 -0.796 1.00 0.49 C ATOM 391 CD2 TRP A 25 -4.628 -1.393 0.006 1.00 0.60 C ATOM 392 NE1 TRP A 25 -4.748 -3.053 -1.450 1.00 0.55 N ATOM 393 CE2 TRP A 25 -5.436 -1.935 -1.033 1.00 0.65 C ATOM 394 CE3 TRP A 25 -5.131 -0.282 0.706 1.00 0.89 C ATOM 395 CZ2 TRP A 25 -6.655 -1.356 -1.415 1.00 0.95 C ATOM 396 CZ3 TRP A 25 -6.386 0.265 0.380 1.00 1.18 C ATOM 397 CH2 TRP A 25 -7.130 -0.246 -0.699 1.00 1.21 C ATOM 0 H TRP A 25 -0.420 -1.940 -1.351 1.00 0.58 H new ATOM 0 HA TRP A 25 -1.644 0.132 0.380 1.00 0.49 H new ATOM 0 HB2 TRP A 25 -1.635 -2.805 1.066 1.00 0.40 H new ATOM 0 HB3 TRP A 25 -2.474 -1.493 1.870 1.00 0.40 H new ATOM 0 HD1 TRP A 25 -2.815 -3.957 -0.965 1.00 0.49 H new ATOM 0 HE1 TRP A 25 -5.089 -3.709 -2.153 1.00 0.55 H new ATOM 0 HE3 TRP A 25 -4.548 0.156 1.502 1.00 0.89 H new ATOM 0 HZ2 TRP A 25 -7.218 -1.757 -2.245 1.00 0.95 H new ATOM 0 HZ3 TRP A 25 -6.781 1.084 0.963 1.00 1.18 H new ATOM 0 HH2 TRP A 25 -8.066 0.215 -0.976 1.00 1.21 H new ATOM 408 N HIS A 26 0.235 -0.512 2.156 1.00 0.58 N ATOM 409 CA HIS A 26 1.336 -0.921 3.020 1.00 0.62 C ATOM 410 C HIS A 26 0.979 -2.262 3.647 1.00 0.68 C ATOM 411 O HIS A 26 -0.209 -2.576 3.741 1.00 0.60 O ATOM 412 CB HIS A 26 1.534 0.090 4.144 1.00 0.57 C ATOM 413 CG HIS A 26 1.898 1.467 3.671 1.00 0.54 C ATOM 414 ND1 HIS A 26 1.070 2.573 3.773 1.00 0.40 N ATOM 415 CD2 HIS A 26 3.046 1.831 3.026 1.00 0.67 C ATOM 416 CE1 HIS A 26 1.727 3.583 3.209 1.00 0.43 C ATOM 417 NE2 HIS A 26 2.929 3.177 2.780 1.00 0.57 N ATOM 0 H HIS A 26 -0.454 0.091 2.605 1.00 0.58 H new ATOM 0 HA HIS A 26 2.249 -0.988 2.429 1.00 0.62 H new ATOM 0 HB2 HIS A 26 0.617 0.149 4.731 1.00 0.57 H new ATOM 0 HB3 HIS A 26 2.316 -0.272 4.811 1.00 0.57 H new ATOM 0 HD2 HIS A 26 3.876 1.191 2.763 1.00 0.67 H new ATOM 0 HE1 HIS A 26 1.345 4.588 3.111 1.00 0.43 H new ATOM 0 HE2 HIS A 26 3.637 3.767 2.344 1.00 0.57 H new ATOM 425 N LYS A 27 1.969 -2.996 4.175 1.00 0.88 N ATOM 426 CA LYS A 27 1.750 -4.235 4.921 1.00 0.97 C ATOM 427 C LYS A 27 0.655 -4.016 5.955 1.00 0.80 C ATOM 428 O LYS A 27 -0.393 -4.655 5.896 1.00 0.82 O ATOM 429 CB LYS A 27 3.076 -4.704 5.552 1.00 1.31 C ATOM 430 CG LYS A 27 3.040 -6.045 6.309 1.00 1.43 C ATOM 431 CD LYS A 27 2.381 -5.972 7.701 1.00 2.60 C ATOM 432 CE LYS A 27 2.660 -7.235 8.515 1.00 3.55 C ATOM 433 NZ LYS A 27 3.985 -7.210 9.167 1.00 3.89 N ATOM 0 H LYS A 27 2.953 -2.740 4.093 1.00 0.88 H new ATOM 0 HA LYS A 27 1.415 -5.028 4.253 1.00 0.97 H new ATOM 0 HB2 LYS A 27 3.823 -4.778 4.761 1.00 1.31 H new ATOM 0 HB3 LYS A 27 3.418 -3.932 6.241 1.00 1.31 H new ATOM 0 HG2 LYS A 27 2.503 -6.776 5.704 1.00 1.43 H new ATOM 0 HG3 LYS A 27 4.060 -6.412 6.422 1.00 1.43 H new ATOM 0 HD2 LYS A 27 2.756 -5.101 8.238 1.00 2.60 H new ATOM 0 HD3 LYS A 27 1.305 -5.839 7.590 1.00 2.60 H new ATOM 0 HE2 LYS A 27 1.887 -7.351 9.275 1.00 3.55 H new ATOM 0 HE3 LYS A 27 2.597 -8.105 7.862 1.00 3.55 H new ATOM 0 HZ1 LYS A 27 4.124 -8.089 9.706 1.00 3.89 H new ATOM 0 HZ2 LYS A 27 4.727 -7.127 8.443 1.00 3.89 H new ATOM 0 HZ3 LYS A 27 4.039 -6.396 9.812 1.00 3.89 H new ATOM 447 N ALA A 28 0.893 -3.093 6.888 1.00 0.95 N ATOM 448 CA ALA A 28 -0.007 -2.835 8.004 1.00 1.06 C ATOM 449 C ALA A 28 -1.356 -2.237 7.581 1.00 0.85 C ATOM 450 O ALA A 28 -2.241 -2.090 8.428 1.00 1.02 O ATOM 451 CB ALA A 28 0.697 -1.894 8.982 1.00 1.54 C ATOM 0 H ALA A 28 1.723 -2.501 6.887 1.00 0.95 H new ATOM 0 HA ALA A 28 -0.238 -3.793 8.469 1.00 1.06 H new ATOM 0 HB1 ALA A 28 0.039 -1.688 9.826 1.00 1.54 H new ATOM 0 HB2 ALA A 28 1.613 -2.362 9.342 1.00 1.54 H new ATOM 0 HB3 ALA A 28 0.941 -0.960 8.476 1.00 1.54 H new ATOM 457 N CYS A 29 -1.533 -1.852 6.315 1.00 0.59 N ATOM 458 CA CYS A 29 -2.701 -1.143 5.817 1.00 0.49 C ATOM 459 C CYS A 29 -3.573 -1.992 4.879 1.00 0.46 C ATOM 460 O CYS A 29 -4.724 -1.620 4.650 1.00 0.60 O ATOM 461 CB CYS A 29 -2.219 0.119 5.109 1.00 0.42 C ATOM 462 SG CYS A 29 -1.352 1.303 6.206 1.00 0.63 S ATOM 0 H CYS A 29 -0.841 -2.034 5.589 1.00 0.59 H new ATOM 0 HA CYS A 29 -3.340 -0.897 6.665 1.00 0.49 H new ATOM 0 HB2 CYS A 29 -1.550 -0.165 4.297 1.00 0.42 H new ATOM 0 HB3 CYS A 29 -3.075 0.619 4.656 1.00 0.42 H new ATOM 467 N PHE A 30 -3.115 -3.156 4.411 1.00 0.51 N ATOM 468 CA PHE A 30 -4.052 -4.114 3.835 1.00 0.45 C ATOM 469 C PHE A 30 -4.913 -4.689 4.962 1.00 1.18 C ATOM 470 O PHE A 30 -4.414 -4.924 6.072 1.00 2.68 O ATOM 471 CB PHE A 30 -3.342 -5.218 3.047 1.00 0.99 C ATOM 472 CG PHE A 30 -4.267 -6.250 2.405 1.00 0.97 C ATOM 473 CD1 PHE A 30 -5.608 -5.948 2.076 1.00 1.98 C ATOM 474 CD2 PHE A 30 -3.769 -7.537 2.119 1.00 1.54 C ATOM 475 CE1 PHE A 30 -6.429 -6.917 1.475 1.00 2.17 C ATOM 476 CE2 PHE A 30 -4.589 -8.496 1.499 1.00 1.51 C ATOM 477 CZ PHE A 30 -5.917 -8.183 1.156 1.00 1.27 C ATOM 478 OXT PHE A 30 -6.117 -4.902 4.703 1.00 1.16 O ATOM 0 H PHE A 30 -2.138 -3.448 4.419 1.00 0.51 H new ATOM 0 HA PHE A 30 -4.687 -3.600 3.114 1.00 0.45 H new ATOM 0 HB2 PHE A 30 -2.740 -4.756 2.265 1.00 0.99 H new ATOM 0 HB3 PHE A 30 -2.654 -5.735 3.715 1.00 0.99 H new ATOM 0 HD1 PHE A 30 -6.004 -4.966 2.288 1.00 1.98 H new ATOM 0 HD2 PHE A 30 -2.751 -7.788 2.378 1.00 1.54 H new ATOM 0 HE1 PHE A 30 -7.461 -6.685 1.257 1.00 2.17 H new ATOM 0 HE2 PHE A 30 -4.197 -9.479 1.285 1.00 1.51 H new ATOM 0 HZ PHE A 30 -6.536 -8.910 0.652 1.00 1.27 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.749 2.718 4.479 1.00 0.45 ZN