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 Set 1.1: A 17 LYS NZ :NH3+ -168:sc= 1.21 (180deg=0) USER MOD Set 1.2: A 19 ASN : amide:sc= 1.07 K(o=2.3,f=-5.2) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.73) 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= 0.028 USER MOD Single : A 20 CYS SG : rot -126:sc= 0.0433 USER MOD Single : A 23 LYS NZ :NH3+ 146:sc= 0.901 (180deg=0.0707) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.010 8.229 -7.076 1.00 3.34 C HETATM 2 O ACE A 0 9.182 7.008 -7.060 1.00 4.17 O HETATM 3 CH3 ACE A 0 10.046 9.134 -6.421 1.00 3.84 C HETATM 0 H1 ACE A 0 10.458 9.814 -7.166 1.00 3.84 H new HETATM 0 H2 ACE A 0 9.574 9.710 -5.625 1.00 3.84 H new HETATM 0 H3 ACE A 0 10.848 8.526 -6.003 1.00 3.84 H new ATOM 7 N MET A 1 8.014 8.836 -7.730 1.00 2.70 N ATOM 8 CA MET A 1 6.969 8.215 -8.544 1.00 2.58 C ATOM 9 C MET A 1 6.478 6.867 -7.986 1.00 2.23 C ATOM 10 O MET A 1 6.766 5.811 -8.557 1.00 2.65 O ATOM 11 CB MET A 1 7.374 8.174 -10.036 1.00 3.57 C ATOM 12 CG MET A 1 8.709 7.479 -10.359 1.00 5.38 C ATOM 13 SD MET A 1 10.184 8.542 -10.310 1.00 6.88 S ATOM 14 CE MET A 1 10.062 9.305 -11.950 1.00 7.07 C ATOM 0 H MET A 1 7.912 9.850 -7.700 1.00 2.70 H new ATOM 0 HA MET A 1 6.089 8.855 -8.483 1.00 2.58 H new ATOM 0 HB2 MET A 1 6.583 7.671 -10.592 1.00 3.57 H new ATOM 0 HB3 MET A 1 7.423 9.198 -10.406 1.00 3.57 H new ATOM 0 HG2 MET A 1 8.851 6.660 -9.654 1.00 5.38 H new ATOM 0 HG3 MET A 1 8.636 7.036 -11.352 1.00 5.38 H new ATOM 0 HE1 MET A 1 10.894 9.994 -12.094 1.00 7.07 H new ATOM 0 HE2 MET A 1 10.096 8.530 -12.715 1.00 7.07 H new ATOM 0 HE3 MET A 1 9.122 9.851 -12.028 1.00 7.07 H new ATOM 24 N ASN A 2 5.683 6.892 -6.909 1.00 1.67 N ATOM 25 CA ASN A 2 5.030 5.699 -6.353 1.00 1.41 C ATOM 26 C ASN A 2 3.528 5.916 -6.150 1.00 1.09 C ATOM 27 O ASN A 2 3.090 7.061 -6.024 1.00 1.14 O ATOM 28 CB ASN A 2 5.675 5.288 -5.019 1.00 1.65 C ATOM 29 CG ASN A 2 6.808 4.301 -5.224 1.00 2.21 C ATOM 30 OD1 ASN A 2 6.611 3.205 -5.754 1.00 2.49 O ATOM 31 ND2 ASN A 2 8.001 4.663 -4.800 1.00 2.59 N ATOM 0 H ASN A 2 5.473 7.747 -6.394 1.00 1.67 H new ATOM 0 HA ASN A 2 5.167 4.897 -7.079 1.00 1.41 H new ATOM 0 HB2 ASN A 2 6.052 6.174 -4.509 1.00 1.65 H new ATOM 0 HB3 ASN A 2 4.919 4.845 -4.371 1.00 1.65 H new ATOM 0 HD21 ASN A 2 8.794 4.030 -4.906 1.00 2.59 H new ATOM 0 HD22 ASN A 2 8.132 5.576 -4.366 1.00 2.59 H new ATOM 38 N PRO A 3 2.729 4.836 -6.076 1.00 0.97 N ATOM 39 CA PRO A 3 1.299 4.886 -5.784 1.00 0.89 C ATOM 40 C PRO A 3 1.044 5.153 -4.293 1.00 0.80 C ATOM 41 O PRO A 3 1.964 5.099 -3.473 1.00 0.87 O ATOM 42 CB PRO A 3 0.766 3.513 -6.211 1.00 1.23 C ATOM 43 CG PRO A 3 1.959 2.586 -5.987 1.00 1.37 C ATOM 44 CD PRO A 3 3.158 3.465 -6.295 1.00 1.19 C ATOM 0 HA PRO A 3 0.799 5.698 -6.313 1.00 0.89 H new ATOM 0 HB2 PRO A 3 -0.095 3.212 -5.613 1.00 1.23 H new ATOM 0 HB3 PRO A 3 0.446 3.512 -7.253 1.00 1.23 H new ATOM 0 HG2 PRO A 3 1.989 2.211 -4.964 1.00 1.37 H new ATOM 0 HG3 PRO A 3 1.920 1.717 -6.644 1.00 1.37 H new ATOM 0 HD2 PRO A 3 4.000 3.214 -5.650 1.00 1.19 H new ATOM 0 HD3 PRO A 3 3.491 3.322 -7.323 1.00 1.19 H new ATOM 52 N ASN A 4 -0.220 5.400 -3.925 1.00 0.78 N ATOM 53 CA ASN A 4 -0.620 5.709 -2.550 1.00 0.71 C ATOM 54 C ASN A 4 -1.581 4.661 -2.000 1.00 0.68 C ATOM 55 O ASN A 4 -2.405 4.105 -2.737 1.00 0.78 O ATOM 56 CB ASN A 4 -1.265 7.095 -2.458 1.00 0.74 C ATOM 57 CG ASN A 4 -0.233 8.208 -2.427 1.00 0.82 C ATOM 58 OD1 ASN A 4 0.213 8.618 -1.367 1.00 1.38 O ATOM 59 ND2 ASN A 4 0.193 8.709 -3.569 1.00 1.15 N ATOM 0 H ASN A 4 -1.000 5.390 -4.582 1.00 0.78 H new ATOM 0 HA ASN A 4 0.288 5.701 -1.946 1.00 0.71 H new ATOM 0 HB2 ASN A 4 -1.929 7.242 -3.310 1.00 0.74 H new ATOM 0 HB3 ASN A 4 -1.881 7.148 -1.560 1.00 0.74 H new ATOM 0 HD21 ASN A 4 0.900 9.444 -3.571 1.00 1.15 H new ATOM 0 HD22 ASN A 4 -0.184 8.361 -4.451 1.00 1.15 H new ATOM 66 N CYS A 5 -1.476 4.455 -0.684 1.00 0.59 N ATOM 67 CA CYS A 5 -2.201 3.484 0.112 1.00 0.52 C ATOM 68 C CYS A 5 -3.703 3.696 -0.036 1.00 0.67 C ATOM 69 O CYS A 5 -4.214 4.817 0.059 1.00 0.96 O ATOM 70 CB CYS A 5 -1.732 3.669 1.558 1.00 0.52 C ATOM 71 SG CYS A 5 -2.373 2.454 2.758 1.00 0.44 S ATOM 0 H CYS A 5 -0.834 5.006 -0.115 1.00 0.59 H new ATOM 0 HA CYS A 5 -2.004 2.463 -0.215 1.00 0.52 H new ATOM 0 HB2 CYS A 5 -0.643 3.630 1.575 1.00 0.52 H new ATOM 0 HB3 CYS A 5 -2.020 4.667 1.889 1.00 0.52 H new ATOM 76 N ALA A 6 -4.407 2.581 -0.211 1.00 0.83 N ATOM 77 CA ALA A 6 -5.859 2.515 -0.226 1.00 1.14 C ATOM 78 C ALA A 6 -6.486 2.768 1.153 1.00 0.85 C ATOM 79 O ALA A 6 -7.717 2.831 1.228 1.00 1.05 O ATOM 80 CB ALA A 6 -6.272 1.137 -0.743 1.00 1.68 C ATOM 0 H ALA A 6 -3.966 1.672 -0.350 1.00 0.83 H new ATOM 0 HA ALA A 6 -6.226 3.307 -0.879 1.00 1.14 H new ATOM 0 HB1 ALA A 6 -7.360 1.067 -0.762 1.00 1.68 H new ATOM 0 HB2 ALA A 6 -5.881 0.994 -1.751 1.00 1.68 H new ATOM 0 HB3 ALA A 6 -5.870 0.366 -0.085 1.00 1.68 H new ATOM 86 N ARG A 7 -5.696 2.890 2.233 1.00 0.54 N ATOM 87 CA ARG A 7 -6.219 2.903 3.601 1.00 0.50 C ATOM 88 C ARG A 7 -5.764 4.131 4.377 1.00 0.54 C ATOM 89 O ARG A 7 -6.615 4.786 4.984 1.00 0.82 O ATOM 90 CB ARG A 7 -5.827 1.586 4.293 1.00 0.52 C ATOM 91 CG ARG A 7 -6.768 1.152 5.428 1.00 0.79 C ATOM 92 CD ARG A 7 -6.233 1.591 6.790 1.00 2.05 C ATOM 93 NE ARG A 7 -7.116 1.165 7.881 1.00 2.80 N ATOM 94 CZ ARG A 7 -7.093 1.610 9.142 1.00 3.86 C ATOM 95 NH1 ARG A 7 -6.196 2.511 9.533 1.00 4.73 N ATOM 96 NH2 ARG A 7 -7.984 1.147 10.007 1.00 4.72 N ATOM 0 H ARG A 7 -4.682 2.982 2.178 1.00 0.54 H new ATOM 0 HA ARG A 7 -7.306 2.972 3.571 1.00 0.50 H new ATOM 0 HB2 ARG A 7 -5.793 0.794 3.545 1.00 0.52 H new ATOM 0 HB3 ARG A 7 -4.819 1.688 4.694 1.00 0.52 H new ATOM 0 HG2 ARG A 7 -7.757 1.581 5.268 1.00 0.79 H new ATOM 0 HG3 ARG A 7 -6.885 0.068 5.413 1.00 0.79 H new ATOM 0 HD2 ARG A 7 -5.238 1.173 6.942 1.00 2.05 H new ATOM 0 HD3 ARG A 7 -6.129 2.676 6.808 1.00 2.05 H new ATOM 0 HE ARG A 7 -7.817 0.459 7.656 1.00 2.80 H new ATOM 0 HH11 ARG A 7 -5.513 2.872 8.868 1.00 4.73 H new ATOM 0 HH12 ARG A 7 -6.191 2.840 10.498 1.00 4.73 H new ATOM 0 HH21 ARG A 7 -8.676 0.460 9.708 1.00 4.72 H new ATOM 0 HH22 ARG A 7 -7.978 1.478 10.972 1.00 4.72 H new ATOM 110 N CYS A 8 -4.473 4.472 4.379 1.00 0.40 N ATOM 111 CA CYS A 8 -3.977 5.618 5.141 1.00 0.50 C ATOM 112 C CYS A 8 -3.927 6.892 4.279 1.00 0.56 C ATOM 113 O CYS A 8 -4.218 7.991 4.759 1.00 0.79 O ATOM 114 CB CYS A 8 -2.606 5.253 5.716 1.00 0.57 C ATOM 115 SG CYS A 8 -1.418 5.058 4.370 1.00 0.54 S ATOM 0 H CYS A 8 -3.752 3.970 3.861 1.00 0.40 H new ATOM 0 HA CYS A 8 -4.661 5.843 5.960 1.00 0.50 H new ATOM 0 HB2 CYS A 8 -2.269 6.030 6.402 1.00 0.57 H new ATOM 0 HB3 CYS A 8 -2.675 4.329 6.290 1.00 0.57 H new ATOM 120 N GLY A 9 -3.554 6.738 3.006 1.00 0.59 N ATOM 121 CA GLY A 9 -3.249 7.826 2.093 1.00 0.76 C ATOM 122 C GLY A 9 -1.810 8.339 2.217 1.00 0.52 C ATOM 123 O GLY A 9 -1.550 9.485 1.847 1.00 0.63 O ATOM 0 H GLY A 9 -3.455 5.819 2.575 1.00 0.59 H new ATOM 0 HA2 GLY A 9 -3.421 7.491 1.070 1.00 0.76 H new ATOM 0 HA3 GLY A 9 -3.938 8.650 2.278 1.00 0.76 H new ATOM 127 N LYS A 10 -0.856 7.542 2.708 1.00 0.43 N ATOM 128 CA LYS A 10 0.575 7.790 2.542 1.00 0.49 C ATOM 129 C LYS A 10 1.064 7.040 1.305 1.00 0.50 C ATOM 130 O LYS A 10 0.494 6.010 0.927 1.00 0.47 O ATOM 131 CB LYS A 10 1.377 7.299 3.756 1.00 0.68 C ATOM 132 CG LYS A 10 0.927 7.896 5.097 1.00 0.85 C ATOM 133 CD LYS A 10 2.134 7.973 6.045 1.00 1.32 C ATOM 134 CE LYS A 10 1.793 8.429 7.465 1.00 2.09 C ATOM 135 NZ LYS A 10 1.085 7.400 8.257 1.00 3.45 N ATOM 0 H LYS A 10 -1.061 6.696 3.239 1.00 0.43 H new ATOM 0 HA LYS A 10 0.725 8.865 2.439 1.00 0.49 H new ATOM 0 HB2 LYS A 10 1.300 6.213 3.812 1.00 0.68 H new ATOM 0 HB3 LYS A 10 2.429 7.537 3.601 1.00 0.68 H new ATOM 0 HG2 LYS A 10 0.506 8.890 4.944 1.00 0.85 H new ATOM 0 HG3 LYS A 10 0.142 7.281 5.537 1.00 0.85 H new ATOM 0 HD2 LYS A 10 2.605 6.991 6.095 1.00 1.32 H new ATOM 0 HD3 LYS A 10 2.869 8.658 5.623 1.00 1.32 H new ATOM 0 HE2 LYS A 10 2.713 8.705 7.981 1.00 2.09 H new ATOM 0 HE3 LYS A 10 1.175 9.326 7.413 1.00 2.09 H new ATOM 0 HZ1 LYS A 10 0.883 7.771 9.207 1.00 3.45 H new ATOM 0 HZ2 LYS A 10 0.192 7.153 7.785 1.00 3.45 H new ATOM 0 HZ3 LYS A 10 1.681 6.552 8.336 1.00 3.45 H new ATOM 149 N ILE A 11 2.115 7.553 0.670 1.00 0.63 N ATOM 150 CA ILE A 11 2.779 6.884 -0.442 1.00 0.71 C ATOM 151 C ILE A 11 3.260 5.481 -0.052 1.00 0.66 C ATOM 152 O ILE A 11 3.557 5.231 1.122 1.00 0.66 O ATOM 153 CB ILE A 11 3.850 7.813 -1.041 1.00 0.95 C ATOM 154 CG1 ILE A 11 4.055 7.439 -2.515 1.00 1.19 C ATOM 155 CG2 ILE A 11 5.163 7.801 -0.245 1.00 0.97 C ATOM 156 CD1 ILE A 11 4.822 8.501 -3.286 1.00 1.67 C ATOM 0 H ILE A 11 2.532 8.451 0.916 1.00 0.63 H new ATOM 0 HA ILE A 11 2.069 6.695 -1.247 1.00 0.71 H new ATOM 0 HB ILE A 11 3.497 8.842 -0.977 1.00 0.95 H new ATOM 0 HG12 ILE A 11 4.593 6.493 -2.575 1.00 1.19 H new ATOM 0 HG13 ILE A 11 3.084 7.284 -2.985 1.00 1.19 H new ATOM 0 HG21 ILE A 11 5.880 8.475 -0.715 1.00 0.97 H new ATOM 0 HG22 ILE A 11 4.972 8.130 0.777 1.00 0.97 H new ATOM 0 HG23 ILE A 11 5.571 6.790 -0.231 1.00 0.97 H new ATOM 0 HD11 ILE A 11 4.938 8.185 -4.323 1.00 1.67 H new ATOM 0 HD12 ILE A 11 4.273 9.442 -3.253 1.00 1.67 H new ATOM 0 HD13 ILE A 11 5.805 8.638 -2.836 1.00 1.67 H new ATOM 168 N VAL A 12 3.397 4.577 -1.021 1.00 0.66 N ATOM 169 CA VAL A 12 3.805 3.193 -0.812 1.00 0.62 C ATOM 170 C VAL A 12 5.259 3.039 -1.251 1.00 0.54 C ATOM 171 O VAL A 12 5.567 3.100 -2.442 1.00 1.19 O ATOM 172 CB VAL A 12 2.830 2.225 -1.511 1.00 0.73 C ATOM 173 CG1 VAL A 12 3.149 0.775 -1.124 1.00 0.72 C ATOM 174 CG2 VAL A 12 1.374 2.508 -1.109 1.00 0.94 C ATOM 0 H VAL A 12 3.221 4.796 -2.002 1.00 0.66 H new ATOM 0 HA VAL A 12 3.757 2.930 0.245 1.00 0.62 H new ATOM 0 HB VAL A 12 2.949 2.373 -2.584 1.00 0.73 H new ATOM 0 HG11 VAL A 12 2.452 0.103 -1.625 1.00 0.72 H new ATOM 0 HG12 VAL A 12 4.168 0.533 -1.427 1.00 0.72 H new ATOM 0 HG13 VAL A 12 3.054 0.657 -0.045 1.00 0.72 H new ATOM 0 HG21 VAL A 12 0.713 1.808 -1.620 1.00 0.94 H new ATOM 0 HG22 VAL A 12 1.265 2.390 -0.031 1.00 0.94 H new ATOM 0 HG23 VAL A 12 1.110 3.527 -1.391 1.00 0.94 H new ATOM 184 N TYR A 13 6.155 2.851 -0.282 1.00 0.51 N ATOM 185 CA TYR A 13 7.579 2.614 -0.506 1.00 0.62 C ATOM 186 C TYR A 13 7.804 1.172 -1.000 1.00 0.63 C ATOM 187 O TYR A 13 6.884 0.349 -0.910 1.00 0.59 O ATOM 188 CB TYR A 13 8.312 2.940 0.805 1.00 0.88 C ATOM 189 CG TYR A 13 8.714 4.398 0.891 1.00 0.83 C ATOM 190 CD1 TYR A 13 7.767 5.376 1.246 1.00 1.93 C ATOM 191 CD2 TYR A 13 10.025 4.784 0.551 1.00 1.73 C ATOM 192 CE1 TYR A 13 8.118 6.736 1.227 1.00 2.06 C ATOM 193 CE2 TYR A 13 10.377 6.142 0.508 1.00 2.06 C ATOM 194 CZ TYR A 13 9.415 7.123 0.832 1.00 1.57 C ATOM 195 OH TYR A 13 9.753 8.439 0.787 1.00 2.10 O ATOM 0 H TYR A 13 5.903 2.860 0.706 1.00 0.51 H new ATOM 0 HA TYR A 13 7.981 3.256 -1.290 1.00 0.62 H new ATOM 0 HB2 TYR A 13 7.669 2.692 1.650 1.00 0.88 H new ATOM 0 HB3 TYR A 13 9.201 2.315 0.887 1.00 0.88 H new ATOM 0 HD1 TYR A 13 6.769 5.081 1.534 1.00 1.93 H new ATOM 0 HD2 TYR A 13 10.764 4.030 0.322 1.00 1.73 H new ATOM 0 HE1 TYR A 13 7.395 7.485 1.515 1.00 2.06 H new ATOM 0 HE2 TYR A 13 11.378 6.435 0.229 1.00 2.06 H new ATOM 0 HH TYR A 13 10.684 8.528 0.496 1.00 2.10 H new ATOM 205 N PRO A 14 8.973 0.838 -1.579 1.00 0.95 N ATOM 206 CA PRO A 14 9.174 -0.416 -2.300 1.00 0.92 C ATOM 207 C PRO A 14 9.037 -1.634 -1.393 1.00 0.91 C ATOM 208 O PRO A 14 8.240 -2.523 -1.692 1.00 1.84 O ATOM 209 CB PRO A 14 10.563 -0.322 -2.942 1.00 1.54 C ATOM 210 CG PRO A 14 11.281 0.695 -2.063 1.00 1.93 C ATOM 211 CD PRO A 14 10.156 1.672 -1.737 1.00 1.46 C ATOM 0 HA PRO A 14 8.404 -0.553 -3.060 1.00 0.92 H new ATOM 0 HB2 PRO A 14 11.073 -1.285 -2.943 1.00 1.54 H new ATOM 0 HB3 PRO A 14 10.506 0.010 -3.979 1.00 1.54 H new ATOM 0 HG2 PRO A 14 11.699 0.238 -1.166 1.00 1.93 H new ATOM 0 HG3 PRO A 14 12.105 1.180 -2.587 1.00 1.93 H new ATOM 0 HD2 PRO A 14 10.370 2.232 -0.826 1.00 1.46 H new ATOM 0 HD3 PRO A 14 10.022 2.402 -2.536 1.00 1.46 H new ATOM 219 N THR A 15 9.776 -1.693 -0.286 1.00 0.92 N ATOM 220 CA THR A 15 9.904 -2.898 0.524 1.00 0.96 C ATOM 221 C THR A 15 8.586 -3.285 1.212 1.00 0.93 C ATOM 222 O THR A 15 8.474 -4.400 1.725 1.00 1.25 O ATOM 223 CB THR A 15 11.047 -2.717 1.543 1.00 1.41 C ATOM 224 OG1 THR A 15 12.028 -1.802 1.073 1.00 1.73 O ATOM 225 CG2 THR A 15 11.760 -4.037 1.842 1.00 2.80 C ATOM 0 H THR A 15 10.305 -0.899 0.074 1.00 0.92 H new ATOM 0 HA THR A 15 10.149 -3.728 -0.139 1.00 0.96 H new ATOM 0 HB THR A 15 10.575 -2.334 2.448 1.00 1.41 H new ATOM 0 HG1 THR A 15 12.737 -1.709 1.743 1.00 1.73 H new ATOM 0 HG21 THR A 15 12.558 -3.864 2.564 1.00 2.80 H new ATOM 0 HG22 THR A 15 11.046 -4.751 2.254 1.00 2.80 H new ATOM 0 HG23 THR A 15 12.184 -4.438 0.922 1.00 2.80 H new ATOM 233 N GLU A 16 7.576 -2.410 1.194 1.00 0.71 N ATOM 234 CA GLU A 16 6.306 -2.571 1.886 1.00 0.72 C ATOM 235 C GLU A 16 5.107 -2.671 0.930 1.00 0.74 C ATOM 236 O GLU A 16 3.996 -2.885 1.407 1.00 1.21 O ATOM 237 CB GLU A 16 6.205 -1.442 2.928 1.00 0.74 C ATOM 238 CG GLU A 16 4.890 -1.407 3.702 1.00 1.40 C ATOM 239 CD GLU A 16 4.965 -0.625 5.011 1.00 1.96 C ATOM 240 OE1 GLU A 16 5.791 0.305 5.142 1.00 2.90 O ATOM 241 OE2 GLU A 16 4.215 -0.986 5.941 1.00 2.86 O ATOM 0 H GLU A 16 7.629 -1.535 0.673 1.00 0.71 H new ATOM 0 HA GLU A 16 6.273 -3.530 2.404 1.00 0.72 H new ATOM 0 HB2 GLU A 16 7.026 -1.546 3.637 1.00 0.74 H new ATOM 0 HB3 GLU A 16 6.339 -0.486 2.422 1.00 0.74 H new ATOM 0 HG2 GLU A 16 4.119 -0.966 3.070 1.00 1.40 H new ATOM 0 HG3 GLU A 16 4.579 -2.429 3.918 1.00 1.40 H new ATOM 248 N LYS A 17 5.284 -2.569 -0.398 1.00 0.62 N ATOM 249 CA LYS A 17 4.167 -2.680 -1.349 1.00 0.65 C ATOM 250 C LYS A 17 3.457 -4.031 -1.244 1.00 0.70 C ATOM 251 O LYS A 17 3.885 -5.001 -1.872 1.00 1.25 O ATOM 252 CB LYS A 17 4.588 -2.356 -2.801 1.00 0.90 C ATOM 253 CG LYS A 17 5.749 -3.191 -3.388 1.00 1.86 C ATOM 254 CD LYS A 17 5.412 -3.955 -4.678 1.00 2.53 C ATOM 255 CE LYS A 17 5.366 -3.002 -5.878 1.00 2.66 C ATOM 256 NZ LYS A 17 5.047 -3.685 -7.149 1.00 3.51 N ATOM 0 H LYS A 17 6.191 -2.410 -0.837 1.00 0.62 H new ATOM 0 HA LYS A 17 3.443 -1.917 -1.063 1.00 0.65 H new ATOM 0 HB2 LYS A 17 3.718 -2.483 -3.445 1.00 0.90 H new ATOM 0 HB3 LYS A 17 4.868 -1.304 -2.848 1.00 0.90 H new ATOM 0 HG2 LYS A 17 6.590 -2.527 -3.586 1.00 1.86 H new ATOM 0 HG3 LYS A 17 6.079 -3.907 -2.635 1.00 1.86 H new ATOM 0 HD2 LYS A 17 6.158 -4.731 -4.852 1.00 2.53 H new ATOM 0 HD3 LYS A 17 4.450 -4.456 -4.569 1.00 2.53 H new ATOM 0 HE2 LYS A 17 4.621 -2.228 -5.691 1.00 2.66 H new ATOM 0 HE3 LYS A 17 6.329 -2.501 -5.974 1.00 2.66 H new ATOM 0 HZ1 LYS A 17 5.228 -3.040 -7.945 1.00 3.51 H new ATOM 0 HZ2 LYS A 17 5.643 -4.532 -7.247 1.00 3.51 H new ATOM 0 HZ3 LYS A 17 4.045 -3.965 -7.151 1.00 3.51 H new ATOM 270 N VAL A 18 2.381 -4.123 -0.467 1.00 0.46 N ATOM 271 CA VAL A 18 1.475 -5.247 -0.479 1.00 0.52 C ATOM 272 C VAL A 18 0.732 -5.144 -1.804 1.00 0.66 C ATOM 273 O VAL A 18 -0.042 -4.199 -1.986 1.00 1.09 O ATOM 274 CB VAL A 18 0.513 -5.262 0.723 1.00 0.66 C ATOM 275 CG1 VAL A 18 -0.026 -6.684 0.911 1.00 1.69 C ATOM 276 CG2 VAL A 18 1.146 -4.792 2.039 1.00 1.62 C ATOM 0 H VAL A 18 2.117 -3.398 0.200 1.00 0.46 H new ATOM 0 HA VAL A 18 2.020 -6.187 -0.388 1.00 0.52 H new ATOM 0 HB VAL A 18 -0.282 -4.553 0.491 1.00 0.66 H new ATOM 0 HG11 VAL A 18 -0.709 -6.705 1.760 1.00 1.69 H new ATOM 0 HG12 VAL A 18 -0.557 -6.994 0.011 1.00 1.69 H new ATOM 0 HG13 VAL A 18 0.804 -7.366 1.096 1.00 1.69 H new ATOM 0 HG21 VAL A 18 0.403 -4.833 2.835 1.00 1.62 H new ATOM 0 HG22 VAL A 18 1.984 -5.441 2.292 1.00 1.62 H new ATOM 0 HG23 VAL A 18 1.501 -3.768 1.926 1.00 1.62 H new ATOM 286 N ASN A 19 1.027 -6.019 -2.765 1.00 1.07 N ATOM 287 CA ASN A 19 0.604 -5.808 -4.145 1.00 1.61 C ATOM 288 C ASN A 19 -0.721 -6.525 -4.371 1.00 1.75 C ATOM 289 O ASN A 19 -0.764 -7.660 -4.854 1.00 2.68 O ATOM 290 CB ASN A 19 1.699 -6.230 -5.129 1.00 2.40 C ATOM 291 CG ASN A 19 1.612 -5.360 -6.365 1.00 3.55 C ATOM 292 OD1 ASN A 19 2.470 -4.510 -6.562 1.00 5.17 O ATOM 293 ND2 ASN A 19 0.585 -5.486 -7.182 1.00 3.75 N ATOM 0 H ASN A 19 1.556 -6.878 -2.612 1.00 1.07 H new ATOM 0 HA ASN A 19 0.443 -4.746 -4.330 1.00 1.61 H new ATOM 0 HB2 ASN A 19 2.681 -6.129 -4.666 1.00 2.40 H new ATOM 0 HB3 ASN A 19 1.580 -7.280 -5.398 1.00 2.40 H new ATOM 0 HD21 ASN A 19 0.498 -4.870 -7.991 1.00 3.75 H new ATOM 0 HD22 ASN A 19 -0.123 -6.199 -7.005 1.00 3.75 H new ATOM 300 N CYS A 20 -1.796 -5.884 -3.920 1.00 1.48 N ATOM 301 CA CYS A 20 -3.137 -6.438 -3.904 1.00 1.68 C ATOM 302 C CYS A 20 -3.691 -6.513 -5.332 1.00 1.86 C ATOM 303 O CYS A 20 -3.079 -6.049 -6.297 1.00 3.30 O ATOM 304 CB CYS A 20 -3.987 -5.535 -2.998 1.00 2.35 C ATOM 305 SG CYS A 20 -5.617 -6.220 -2.584 1.00 3.20 S ATOM 0 H CYS A 20 -1.751 -4.936 -3.545 1.00 1.48 H new ATOM 0 HA CYS A 20 -3.147 -7.456 -3.515 1.00 1.68 H new ATOM 0 HB2 CYS A 20 -3.439 -5.347 -2.075 1.00 2.35 H new ATOM 0 HB3 CYS A 20 -4.124 -4.572 -3.489 1.00 2.35 H new ATOM 0 HG CYS A 20 -6.541 -5.361 -2.897 1.00 3.20 H new ATOM 311 N LEU A 21 -4.896 -7.055 -5.450 1.00 1.07 N ATOM 312 CA LEU A 21 -5.688 -7.178 -6.668 1.00 1.13 C ATOM 313 C LEU A 21 -6.257 -5.842 -7.160 1.00 1.20 C ATOM 314 O LEU A 21 -6.971 -5.823 -8.164 1.00 2.69 O ATOM 315 CB LEU A 21 -6.747 -8.294 -6.590 1.00 2.55 C ATOM 316 CG LEU A 21 -7.448 -8.383 -5.245 1.00 2.16 C ATOM 317 CD1 LEU A 21 -8.336 -7.173 -4.926 1.00 1.88 C ATOM 318 CD2 LEU A 21 -8.256 -9.673 -5.136 1.00 3.72 C ATOM 0 H LEU A 21 -5.379 -7.447 -4.642 1.00 1.07 H new ATOM 0 HA LEU A 21 -4.985 -7.493 -7.439 1.00 1.13 H new ATOM 0 HB2 LEU A 21 -7.493 -8.129 -7.367 1.00 2.55 H new ATOM 0 HB3 LEU A 21 -6.270 -9.250 -6.804 1.00 2.55 H new ATOM 0 HG LEU A 21 -6.653 -8.385 -4.500 1.00 2.16 H new ATOM 0 HD11 LEU A 21 -8.802 -7.311 -3.950 1.00 1.88 H new ATOM 0 HD12 LEU A 21 -7.728 -6.269 -4.913 1.00 1.88 H new ATOM 0 HD13 LEU A 21 -9.110 -7.079 -5.688 1.00 1.88 H new ATOM 0 HD21 LEU A 21 -8.748 -9.713 -4.164 1.00 3.72 H new ATOM 0 HD22 LEU A 21 -9.008 -9.699 -5.925 1.00 3.72 H new ATOM 0 HD23 LEU A 21 -7.590 -10.529 -5.241 1.00 3.72 H new ATOM 330 N ASP A 22 -5.975 -4.738 -6.463 1.00 1.23 N ATOM 331 CA ASP A 22 -6.527 -3.409 -6.706 1.00 2.52 C ATOM 332 C ASP A 22 -5.433 -2.336 -6.714 1.00 1.74 C ATOM 333 O ASP A 22 -5.290 -1.594 -7.691 1.00 1.76 O ATOM 334 CB ASP A 22 -7.641 -3.094 -5.687 1.00 4.26 C ATOM 335 CG ASP A 22 -7.173 -2.718 -4.272 1.00 5.61 C ATOM 336 OD1 ASP A 22 -6.269 -3.396 -3.725 1.00 6.53 O ATOM 337 OD2 ASP A 22 -7.704 -1.718 -3.734 1.00 6.35 O ATOM 0 H ASP A 22 -5.324 -4.751 -5.677 1.00 1.23 H new ATOM 0 HA ASP A 22 -6.974 -3.402 -7.700 1.00 2.52 H new ATOM 0 HB2 ASP A 22 -8.243 -2.274 -6.079 1.00 4.26 H new ATOM 0 HB3 ASP A 22 -8.295 -3.963 -5.613 1.00 4.26 H new ATOM 342 N LYS A 23 -4.665 -2.229 -5.630 1.00 1.26 N ATOM 343 CA LYS A 23 -3.665 -1.205 -5.381 1.00 0.90 C ATOM 344 C LYS A 23 -2.516 -1.813 -4.589 1.00 0.62 C ATOM 345 O LYS A 23 -2.356 -3.033 -4.501 1.00 0.61 O ATOM 346 CB LYS A 23 -4.296 0.001 -4.650 1.00 1.67 C ATOM 347 CG LYS A 23 -5.284 0.789 -5.518 1.00 2.70 C ATOM 348 CD LYS A 23 -5.252 2.290 -5.212 1.00 3.71 C ATOM 349 CE LYS A 23 -5.515 2.595 -3.736 1.00 4.63 C ATOM 350 NZ LYS A 23 -5.223 4.002 -3.422 1.00 6.52 N ATOM 0 H LYS A 23 -4.732 -2.896 -4.861 1.00 1.26 H new ATOM 0 HA LYS A 23 -3.272 -0.833 -6.327 1.00 0.90 H new ATOM 0 HB2 LYS A 23 -4.811 -0.353 -3.757 1.00 1.67 H new ATOM 0 HB3 LYS A 23 -3.503 0.670 -4.316 1.00 1.67 H new ATOM 0 HG2 LYS A 23 -5.049 0.629 -6.570 1.00 2.70 H new ATOM 0 HG3 LYS A 23 -6.292 0.408 -5.355 1.00 2.70 H new ATOM 0 HD2 LYS A 23 -4.280 2.694 -5.495 1.00 3.71 H new ATOM 0 HD3 LYS A 23 -5.999 2.798 -5.823 1.00 3.71 H new ATOM 0 HE2 LYS A 23 -6.555 2.375 -3.496 1.00 4.63 H new ATOM 0 HE3 LYS A 23 -4.900 1.946 -3.113 1.00 4.63 H new ATOM 0 HZ1 LYS A 23 -5.885 4.340 -2.694 1.00 6.52 H new ATOM 0 HZ2 LYS A 23 -4.248 4.084 -3.069 1.00 6.52 H new ATOM 0 HZ3 LYS A 23 -5.329 4.579 -4.281 1.00 6.52 H new ATOM 364 N PHE A 24 -1.690 -0.937 -4.051 1.00 0.73 N ATOM 365 CA PHE A 24 -0.497 -1.195 -3.299 1.00 0.78 C ATOM 366 C PHE A 24 -0.850 -0.671 -1.909 1.00 0.77 C ATOM 367 O PHE A 24 -1.396 0.431 -1.800 1.00 1.00 O ATOM 368 CB PHE A 24 0.667 -0.451 -3.978 1.00 0.99 C ATOM 369 CG PHE A 24 0.723 -0.607 -5.497 1.00 1.31 C ATOM 370 CD1 PHE A 24 -0.131 0.156 -6.325 1.00 2.54 C ATOM 371 CD2 PHE A 24 1.618 -1.515 -6.092 1.00 2.25 C ATOM 372 CE1 PHE A 24 -0.090 0.013 -7.722 1.00 3.27 C ATOM 373 CE2 PHE A 24 1.661 -1.652 -7.492 1.00 2.60 C ATOM 374 CZ PHE A 24 0.807 -0.893 -8.307 1.00 2.78 C ATOM 0 H PHE A 24 -1.862 0.064 -4.143 1.00 0.73 H new ATOM 0 HA PHE A 24 -0.179 -2.236 -3.242 1.00 0.78 H new ATOM 0 HB2 PHE A 24 0.592 0.610 -3.738 1.00 0.99 H new ATOM 0 HB3 PHE A 24 1.606 -0.809 -3.555 1.00 0.99 H new ATOM 0 HD1 PHE A 24 -0.822 0.856 -5.879 1.00 2.54 H new ATOM 0 HD2 PHE A 24 2.274 -2.109 -5.473 1.00 2.25 H new ATOM 0 HE1 PHE A 24 -0.749 0.600 -8.345 1.00 3.27 H new ATOM 0 HE2 PHE A 24 2.356 -2.346 -7.942 1.00 2.60 H new ATOM 0 HZ PHE A 24 0.840 -1.006 -9.381 1.00 2.78 H new ATOM 384 N TRP A 25 -0.616 -1.464 -0.868 1.00 0.59 N ATOM 385 CA TRP A 25 -0.945 -1.117 0.514 1.00 0.50 C ATOM 386 C TRP A 25 0.336 -1.197 1.350 1.00 0.51 C ATOM 387 O TRP A 25 1.411 -1.465 0.812 1.00 0.64 O ATOM 388 CB TRP A 25 -2.049 -2.043 1.067 1.00 0.38 C ATOM 389 CG TRP A 25 -3.311 -2.228 0.271 1.00 0.34 C ATOM 390 CD1 TRP A 25 -3.403 -2.844 -0.928 1.00 0.54 C ATOM 391 CD2 TRP A 25 -4.689 -1.933 0.657 1.00 0.64 C ATOM 392 NE1 TRP A 25 -4.722 -2.849 -1.354 1.00 0.58 N ATOM 393 CE2 TRP A 25 -5.562 -2.366 -0.382 1.00 0.64 C ATOM 394 CE3 TRP A 25 -5.297 -1.378 1.800 1.00 1.16 C ATOM 395 CZ2 TRP A 25 -6.958 -2.259 -0.288 1.00 1.04 C ATOM 396 CZ3 TRP A 25 -6.699 -1.280 1.919 1.00 1.63 C ATOM 397 CH2 TRP A 25 -7.531 -1.715 0.873 1.00 1.55 C ATOM 0 H TRP A 25 -0.184 -2.383 -0.961 1.00 0.59 H new ATOM 0 HA TRP A 25 -1.340 -0.102 0.561 1.00 0.50 H new ATOM 0 HB2 TRP A 25 -1.607 -3.028 1.218 1.00 0.38 H new ATOM 0 HB3 TRP A 25 -2.332 -1.667 2.050 1.00 0.38 H new ATOM 0 HD1 TRP A 25 -2.573 -3.269 -1.473 1.00 0.54 H new ATOM 0 HE1 TRP A 25 -5.029 -3.170 -2.272 1.00 0.58 H new ATOM 0 HE3 TRP A 25 -4.674 -1.018 2.606 1.00 1.16 H new ATOM 0 HZ2 TRP A 25 -7.586 -2.592 -1.101 1.00 1.04 H new ATOM 0 HZ3 TRP A 25 -7.135 -0.869 2.818 1.00 1.63 H new ATOM 0 HH2 TRP A 25 -8.604 -1.631 0.962 1.00 1.55 H new ATOM 408 N HIS A 26 0.215 -0.999 2.664 1.00 0.57 N ATOM 409 CA HIS A 26 1.287 -1.162 3.648 1.00 0.44 C ATOM 410 C HIS A 26 0.973 -2.330 4.578 1.00 0.51 C ATOM 411 O HIS A 26 -0.156 -2.828 4.544 1.00 0.52 O ATOM 412 CB HIS A 26 1.450 0.133 4.455 1.00 0.38 C ATOM 413 CG HIS A 26 1.775 1.351 3.637 1.00 0.57 C ATOM 414 ND1 HIS A 26 0.916 2.425 3.478 1.00 0.63 N ATOM 415 CD2 HIS A 26 2.971 1.653 3.040 1.00 0.68 C ATOM 416 CE1 HIS A 26 1.594 3.352 2.803 1.00 0.75 C ATOM 417 NE2 HIS A 26 2.827 2.915 2.516 1.00 0.79 N ATOM 0 H HIS A 26 -0.666 -0.710 3.088 1.00 0.57 H new ATOM 0 HA HIS A 26 2.221 -1.375 3.128 1.00 0.44 H new ATOM 0 HB2 HIS A 26 0.528 0.319 5.006 1.00 0.38 H new ATOM 0 HB3 HIS A 26 2.239 -0.013 5.193 1.00 0.38 H new ATOM 0 HD2 HIS A 26 3.849 1.026 2.991 1.00 0.68 H new ATOM 0 HE1 HIS A 26 1.204 4.320 2.526 1.00 0.75 H new ATOM 0 HE2 HIS A 26 3.538 3.431 1.997 1.00 0.79 H new ATOM 425 N LYS A 27 1.924 -2.741 5.436 1.00 0.65 N ATOM 426 CA LYS A 27 1.780 -3.903 6.327 1.00 0.77 C ATOM 427 C LYS A 27 0.413 -3.933 7.014 1.00 0.65 C ATOM 428 O LYS A 27 -0.355 -4.866 6.770 1.00 0.66 O ATOM 429 CB LYS A 27 2.912 -3.954 7.372 1.00 1.05 C ATOM 430 CG LYS A 27 3.958 -5.060 7.160 1.00 1.23 C ATOM 431 CD LYS A 27 4.866 -4.847 5.947 1.00 2.25 C ATOM 432 CE LYS A 27 5.776 -3.623 6.072 1.00 4.16 C ATOM 433 NZ LYS A 27 6.919 -3.774 6.989 1.00 4.68 N ATOM 0 H LYS A 27 2.824 -2.269 5.530 1.00 0.65 H new ATOM 0 HA LYS A 27 1.854 -4.791 5.699 1.00 0.77 H new ATOM 0 HB2 LYS A 27 3.423 -2.991 7.376 1.00 1.05 H new ATOM 0 HB3 LYS A 27 2.467 -4.083 8.359 1.00 1.05 H new ATOM 0 HG2 LYS A 27 4.577 -5.134 8.054 1.00 1.23 H new ATOM 0 HG3 LYS A 27 3.443 -6.014 7.050 1.00 1.23 H new ATOM 0 HD2 LYS A 27 5.482 -5.735 5.804 1.00 2.25 H new ATOM 0 HD3 LYS A 27 4.248 -4.741 5.055 1.00 2.25 H new ATOM 0 HE2 LYS A 27 6.157 -3.373 5.082 1.00 4.16 H new ATOM 0 HE3 LYS A 27 5.175 -2.777 6.405 1.00 4.16 H new ATOM 0 HZ1 LYS A 27 7.472 -2.893 7.003 1.00 4.68 H new ATOM 0 HZ2 LYS A 27 6.571 -3.979 7.947 1.00 4.68 H new ATOM 0 HZ3 LYS A 27 7.523 -4.556 6.665 1.00 4.68 H new ATOM 447 N ALA A 28 0.120 -2.939 7.857 1.00 0.71 N ATOM 448 CA ALA A 28 -1.118 -2.852 8.629 1.00 0.79 C ATOM 449 C ALA A 28 -2.235 -2.097 7.896 1.00 0.59 C ATOM 450 O ALA A 28 -3.291 -1.878 8.487 1.00 0.73 O ATOM 451 CB ALA A 28 -0.826 -2.186 9.978 1.00 1.12 C ATOM 0 H ALA A 28 0.752 -2.156 8.024 1.00 0.71 H new ATOM 0 HA ALA A 28 -1.481 -3.869 8.776 1.00 0.79 H new ATOM 0 HB1 ALA A 28 -1.747 -2.119 10.558 1.00 1.12 H new ATOM 0 HB2 ALA A 28 -0.095 -2.780 10.526 1.00 1.12 H new ATOM 0 HB3 ALA A 28 -0.429 -1.185 9.811 1.00 1.12 H new ATOM 457 N CYS A 29 -2.028 -1.668 6.649 1.00 0.42 N ATOM 458 CA CYS A 29 -3.064 -1.003 5.868 1.00 0.36 C ATOM 459 C CYS A 29 -3.808 -2.027 5.010 1.00 0.40 C ATOM 460 O CYS A 29 -5.025 -1.926 4.872 1.00 0.76 O ATOM 461 CB CYS A 29 -2.421 0.080 4.997 1.00 0.34 C ATOM 462 SG CYS A 29 -1.862 1.458 6.050 1.00 0.41 S ATOM 0 H CYS A 29 -1.141 -1.773 6.157 1.00 0.42 H new ATOM 0 HA CYS A 29 -3.787 -0.533 6.535 1.00 0.36 H new ATOM 0 HB2 CYS A 29 -1.577 -0.335 4.446 1.00 0.34 H new ATOM 0 HB3 CYS A 29 -3.137 0.440 4.259 1.00 0.34 H new ATOM 467 N PHE A 30 -3.098 -3.023 4.471 1.00 0.53 N ATOM 468 CA PHE A 30 -3.699 -4.123 3.729 1.00 0.57 C ATOM 469 C PHE A 30 -4.785 -4.781 4.572 1.00 1.07 C ATOM 470 O PHE A 30 -4.525 -5.160 5.721 1.00 2.47 O ATOM 471 CB PHE A 30 -2.629 -5.146 3.354 1.00 1.16 C ATOM 472 CG PHE A 30 -3.178 -6.374 2.657 1.00 1.22 C ATOM 473 CD1 PHE A 30 -3.694 -6.277 1.350 1.00 1.98 C ATOM 474 CD2 PHE A 30 -3.161 -7.622 3.309 1.00 1.89 C ATOM 475 CE1 PHE A 30 -4.171 -7.427 0.699 1.00 2.04 C ATOM 476 CE2 PHE A 30 -3.649 -8.767 2.659 1.00 2.07 C ATOM 477 CZ PHE A 30 -4.145 -8.672 1.349 1.00 1.56 C ATOM 478 OXT PHE A 30 -5.912 -4.908 4.048 1.00 1.16 O ATOM 0 H PHE A 30 -2.082 -3.084 4.541 1.00 0.53 H new ATOM 0 HA PHE A 30 -4.148 -3.735 2.814 1.00 0.57 H new ATOM 0 HB2 PHE A 30 -1.894 -4.669 2.705 1.00 1.16 H new ATOM 0 HB3 PHE A 30 -2.103 -5.456 4.257 1.00 1.16 H new ATOM 0 HD1 PHE A 30 -3.723 -5.321 0.849 1.00 1.98 H new ATOM 0 HD2 PHE A 30 -2.771 -7.699 4.313 1.00 1.89 H new ATOM 0 HE1 PHE A 30 -4.560 -7.353 -0.306 1.00 2.04 H new ATOM 0 HE2 PHE A 30 -3.643 -9.720 3.167 1.00 2.07 H new ATOM 0 HZ PHE A 30 -4.506 -9.555 0.842 1.00 1.56 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.818 2.843 4.465 1.00 0.43 ZN