USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 166 hydrogens (0 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 20 HIS HD1 : A 20 HIS ND1 : A 23 ZNZN :(H bumps) USER MOD Set 1.1: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 18 GLN : amide:sc= -0.642 K(o=-0.64,f=-1.5) USER MOD Set 2.1: A 5 ASN : amide:sc= 0 X(o=0,f=0.012) USER MOD Set 2.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 96:sc= 0.00592 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.350 -3.431 2.506 1.00 0.00 N ATOM 2 CA LYS A 1 9.697 -2.385 1.677 1.00 0.00 C ATOM 3 C LYS A 1 8.619 -2.987 0.778 1.00 0.00 C ATOM 4 O LYS A 1 8.899 -3.861 -0.042 1.00 0.00 O ATOM 5 CB LYS A 1 10.768 -1.697 0.829 1.00 0.00 C ATOM 6 CG LYS A 1 10.544 -0.203 0.664 1.00 0.00 C ATOM 7 CD LYS A 1 11.861 0.549 0.559 1.00 0.00 C ATOM 8 CE LYS A 1 12.212 0.862 -0.887 1.00 0.00 C ATOM 9 NZ LYS A 1 11.841 2.254 -1.260 1.00 0.00 N ATOM 0 H1 LYS A 1 11.078 -2.994 3.107 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.637 -3.893 3.106 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.792 -4.139 1.886 1.00 0.00 H new ATOM 0 HA LYS A 1 9.212 -1.660 2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.744 -1.862 1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.795 -2.163 -0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.947 -0.020 -0.229 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.974 0.176 1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.797 1.477 1.128 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.657 -0.046 1.007 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.282 0.718 -1.040 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.699 0.161 -1.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.097 2.427 -2.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.816 2.385 -1.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.350 2.924 -0.649 1.00 0.00 H new ATOM 25 N VAL A 2 7.388 -2.511 0.939 1.00 0.00 N ATOM 26 CA VAL A 2 6.270 -3.002 0.142 1.00 0.00 C ATOM 27 C VAL A 2 5.680 -1.893 -0.719 1.00 0.00 C ATOM 28 O VAL A 2 5.707 -0.721 -0.343 1.00 0.00 O ATOM 29 CB VAL A 2 5.152 -3.582 1.033 1.00 0.00 C ATOM 30 CG1 VAL A 2 4.479 -2.481 1.847 1.00 0.00 C ATOM 31 CG2 VAL A 2 4.130 -4.325 0.186 1.00 0.00 C ATOM 0 H VAL A 2 7.140 -1.787 1.613 1.00 0.00 H new ATOM 0 HA VAL A 2 6.665 -3.791 -0.498 1.00 0.00 H new ATOM 0 HB VAL A 2 5.602 -4.289 1.730 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.694 -2.915 2.467 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.218 -1.996 2.484 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.043 -1.745 1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.348 -4.728 0.830 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.688 -3.639 -0.536 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.621 -5.142 -0.343 1.00 0.00 H new ATOM 41 N GLY A 3 5.130 -2.270 -1.867 1.00 0.00 N ATOM 42 CA GLY A 3 4.523 -1.292 -2.745 1.00 0.00 C ATOM 43 C GLY A 3 3.353 -0.603 -2.076 1.00 0.00 C ATOM 44 O GLY A 3 2.238 -1.118 -2.082 1.00 0.00 O ATOM 0 H GLY A 3 5.094 -3.232 -2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.267 -0.550 -3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.186 -1.781 -3.659 1.00 0.00 H new ATOM 48 N ARG A 4 3.614 0.553 -1.476 1.00 0.00 N ATOM 49 CA ARG A 4 2.582 1.308 -0.777 1.00 0.00 C ATOM 50 C ARG A 4 1.302 1.433 -1.600 1.00 0.00 C ATOM 51 O ARG A 4 0.209 1.549 -1.046 1.00 0.00 O ATOM 52 CB ARG A 4 3.096 2.695 -0.416 1.00 0.00 C ATOM 53 CG ARG A 4 2.454 3.254 0.838 1.00 0.00 C ATOM 54 CD ARG A 4 3.191 4.481 1.340 1.00 0.00 C ATOM 55 NE ARG A 4 3.468 4.408 2.773 1.00 0.00 N ATOM 56 CZ ARG A 4 4.481 3.721 3.297 1.00 0.00 C ATOM 57 NH1 ARG A 4 5.310 3.043 2.513 1.00 0.00 N ATOM 58 NH2 ARG A 4 4.663 3.709 4.610 1.00 0.00 N ATOM 0 H ARG A 4 4.536 0.989 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 4 2.341 0.756 0.132 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.176 2.652 -0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.909 3.374 -1.248 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.415 3.511 0.632 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.446 2.490 1.615 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.129 4.588 0.795 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.597 5.371 1.131 1.00 0.00 H new ATOM 0 HE ARG A 4 2.850 4.912 3.408 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.173 3.046 1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.084 2.519 2.921 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.027 4.226 5.218 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.439 3.183 5.013 1.00 0.00 H new ATOM 72 N ASN A 5 1.441 1.420 -2.919 1.00 0.00 N ATOM 73 CA ASN A 5 0.290 1.544 -3.808 1.00 0.00 C ATOM 74 C ASN A 5 -0.384 0.193 -4.050 1.00 0.00 C ATOM 75 O ASN A 5 -1.363 0.105 -4.792 1.00 0.00 O ATOM 76 CB ASN A 5 0.716 2.158 -5.143 1.00 0.00 C ATOM 77 CG ASN A 5 -0.412 2.918 -5.813 1.00 0.00 C ATOM 78 OD1 ASN A 5 -1.153 2.364 -6.625 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.547 4.196 -5.477 1.00 0.00 N ATOM 0 H ASN A 5 2.337 1.325 -3.398 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.433 2.199 -3.321 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.557 2.831 -4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.065 1.368 -5.809 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.287 4.758 -5.897 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.090 4.615 -4.799 1.00 0.00 H new ATOM 86 N ASP A 6 0.143 -0.856 -3.427 1.00 0.00 N ATOM 87 CA ASP A 6 -0.408 -2.197 -3.578 1.00 0.00 C ATOM 88 C ASP A 6 -1.264 -2.568 -2.369 1.00 0.00 C ATOM 89 O ASP A 6 -0.959 -2.179 -1.241 1.00 0.00 O ATOM 90 CB ASP A 6 0.728 -3.212 -3.755 1.00 0.00 C ATOM 91 CG ASP A 6 0.243 -4.650 -3.748 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.008 -5.187 -2.648 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.113 -5.238 -4.842 1.00 0.00 O ATOM 0 H ASP A 6 0.954 -0.802 -2.811 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.042 -2.214 -4.464 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.243 -3.012 -4.695 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.457 -3.076 -2.956 1.00 0.00 H new ATOM 98 N PRO A 7 -2.348 -3.333 -2.587 1.00 0.00 N ATOM 99 CA PRO A 7 -3.250 -3.763 -1.516 1.00 0.00 C ATOM 100 C PRO A 7 -2.497 -4.233 -0.273 1.00 0.00 C ATOM 101 O PRO A 7 -1.716 -5.183 -0.331 1.00 0.00 O ATOM 102 CB PRO A 7 -4.038 -4.928 -2.144 1.00 0.00 C ATOM 103 CG PRO A 7 -3.455 -5.137 -3.508 1.00 0.00 C ATOM 104 CD PRO A 7 -2.790 -3.847 -3.885 1.00 0.00 C ATOM 0 HA PRO A 7 -3.883 -2.946 -1.171 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.948 -5.830 -1.539 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.100 -4.691 -2.206 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.737 -5.957 -3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.232 -5.398 -4.227 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.954 -4.004 -4.566 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.480 -3.163 -4.380 1.00 0.00 H new ATOM 112 N CYS A 8 -2.742 -3.554 0.847 1.00 0.00 N ATOM 113 CA CYS A 8 -2.099 -3.881 2.122 1.00 0.00 C ATOM 114 C CYS A 8 -1.964 -5.394 2.314 1.00 0.00 C ATOM 115 O CYS A 8 -2.909 -6.144 2.066 1.00 0.00 O ATOM 116 CB CYS A 8 -2.906 -3.284 3.277 1.00 0.00 C ATOM 117 SG CYS A 8 -1.928 -2.906 4.750 1.00 0.00 S ATOM 0 H CYS A 8 -3.388 -2.766 0.898 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.097 -3.453 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.390 -2.370 2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.698 -3.981 3.550 1.00 0.00 H new ATOM 122 N PRO A 9 -0.784 -5.864 2.760 1.00 0.00 N ATOM 123 CA PRO A 9 -0.535 -7.294 2.983 1.00 0.00 C ATOM 124 C PRO A 9 -1.447 -7.887 4.053 1.00 0.00 C ATOM 125 O PRO A 9 -1.653 -9.101 4.102 1.00 0.00 O ATOM 126 CB PRO A 9 0.927 -7.344 3.440 1.00 0.00 C ATOM 127 CG PRO A 9 1.225 -5.968 3.928 1.00 0.00 C ATOM 128 CD PRO A 9 0.398 -5.046 3.082 1.00 0.00 C ATOM 0 HA PRO A 9 -0.733 -7.879 2.085 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.069 -8.082 4.229 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.588 -7.624 2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.971 -5.864 4.983 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.287 -5.740 3.832 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.126 -4.138 3.621 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.931 -4.736 2.183 1.00 0.00 H new ATOM 136 N CYS A 10 -1.991 -7.028 4.911 1.00 0.00 N ATOM 137 CA CYS A 10 -2.878 -7.475 5.980 1.00 0.00 C ATOM 138 C CYS A 10 -4.063 -8.255 5.417 1.00 0.00 C ATOM 139 O CYS A 10 -4.546 -9.203 6.038 1.00 0.00 O ATOM 140 CB CYS A 10 -3.377 -6.278 6.792 1.00 0.00 C ATOM 141 SG CYS A 10 -4.478 -5.169 5.882 1.00 0.00 S ATOM 0 H CYS A 10 -1.833 -6.021 4.887 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.311 -8.137 6.634 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.899 -6.645 7.675 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.517 -5.709 7.144 1.00 0.00 H new ATOM 146 N GLY A 11 -4.525 -7.852 4.238 1.00 0.00 N ATOM 147 CA GLY A 11 -5.648 -8.524 3.611 1.00 0.00 C ATOM 148 C GLY A 11 -6.978 -7.895 3.973 1.00 0.00 C ATOM 149 O GLY A 11 -7.984 -8.589 4.113 1.00 0.00 O ATOM 0 H GLY A 11 -4.141 -7.071 3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.522 -8.502 2.529 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.653 -9.572 3.910 1.00 0.00 H new ATOM 153 N SER A 12 -6.983 -6.574 4.127 1.00 0.00 N ATOM 154 CA SER A 12 -8.201 -5.850 4.474 1.00 0.00 C ATOM 155 C SER A 12 -8.954 -5.419 3.220 1.00 0.00 C ATOM 156 O SER A 12 -10.150 -5.672 3.084 1.00 0.00 O ATOM 157 CB SER A 12 -7.865 -4.625 5.326 1.00 0.00 C ATOM 158 OG SER A 12 -7.900 -4.938 6.708 1.00 0.00 O ATOM 0 H SER A 12 -6.158 -5.984 4.017 1.00 0.00 H new ATOM 0 HA SER A 12 -8.841 -6.520 5.048 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.876 -4.253 5.059 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.574 -3.825 5.113 1.00 0.00 H new ATOM 0 HG SER A 12 -6.993 -5.140 7.021 1.00 0.00 H new ATOM 164 N GLY A 13 -8.243 -4.766 2.306 1.00 0.00 N ATOM 165 CA GLY A 13 -8.858 -4.309 1.074 1.00 0.00 C ATOM 166 C GLY A 13 -8.240 -3.023 0.563 1.00 0.00 C ATOM 167 O GLY A 13 -8.142 -2.810 -0.646 1.00 0.00 O ATOM 0 H GLY A 13 -7.251 -4.545 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.760 -5.083 0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.925 -4.156 1.238 1.00 0.00 H new ATOM 171 N LYS A 14 -7.824 -2.163 1.486 1.00 0.00 N ATOM 172 CA LYS A 14 -7.211 -0.890 1.126 1.00 0.00 C ATOM 173 C LYS A 14 -5.705 -1.044 0.943 1.00 0.00 C ATOM 174 O LYS A 14 -5.075 -1.886 1.583 1.00 0.00 O ATOM 175 CB LYS A 14 -7.494 0.159 2.203 1.00 0.00 C ATOM 176 CG LYS A 14 -8.962 0.256 2.587 1.00 0.00 C ATOM 177 CD LYS A 14 -9.376 1.696 2.851 1.00 0.00 C ATOM 178 CE LYS A 14 -9.988 1.857 4.233 1.00 0.00 C ATOM 179 NZ LYS A 14 -9.777 3.227 4.779 1.00 0.00 N ATOM 0 H LYS A 14 -7.900 -2.325 2.490 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.645 -0.562 0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.909 -0.078 3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.155 1.132 1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.576 -0.159 1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.147 -0.346 3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.507 2.348 2.759 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.094 2.013 2.095 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.056 1.647 4.183 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.550 1.125 4.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.209 3.295 5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.757 3.419 4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.217 3.925 4.146 1.00 0.00 H new ATOM 193 N LYS A 15 -5.131 -0.222 0.070 1.00 0.00 N ATOM 194 CA LYS A 15 -3.697 -0.267 -0.187 1.00 0.00 C ATOM 195 C LYS A 15 -2.918 0.070 1.078 1.00 0.00 C ATOM 196 O LYS A 15 -3.496 0.487 2.082 1.00 0.00 O ATOM 197 CB LYS A 15 -3.325 0.704 -1.309 1.00 0.00 C ATOM 198 CG LYS A 15 -3.869 0.294 -2.670 1.00 0.00 C ATOM 199 CD LYS A 15 -4.865 1.309 -3.210 1.00 0.00 C ATOM 200 CE LYS A 15 -6.293 0.799 -3.104 1.00 0.00 C ATOM 201 NZ LYS A 15 -7.268 1.911 -2.922 1.00 0.00 N ATOM 0 H LYS A 15 -5.636 0.481 -0.470 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.436 -1.278 -0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.701 1.696 -1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.239 0.780 -1.368 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.044 0.185 -3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.350 -0.681 -2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.769 2.244 -2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.633 1.530 -4.252 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.546 0.238 -4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.370 0.107 -2.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.230 1.522 -2.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.043 2.431 -2.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.213 2.558 -3.735 1.00 0.00 H new ATOM 215 N TYR A 16 -1.602 -0.114 1.027 1.00 0.00 N ATOM 216 CA TYR A 16 -0.746 0.170 2.174 1.00 0.00 C ATOM 217 C TYR A 16 -1.062 1.538 2.774 1.00 0.00 C ATOM 218 O TYR A 16 -1.612 1.631 3.871 1.00 0.00 O ATOM 219 CB TYR A 16 0.726 0.100 1.759 1.00 0.00 C ATOM 220 CG TYR A 16 1.641 -0.487 2.813 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.213 -1.514 3.646 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.936 -0.007 2.975 1.00 0.00 C ATOM 223 CE1 TYR A 16 2.047 -2.044 4.612 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.776 -0.534 3.939 1.00 0.00 C ATOM 225 CZ TYR A 16 3.327 -1.551 4.754 1.00 0.00 C ATOM 226 OH TYR A 16 4.160 -2.076 5.714 1.00 0.00 O ATOM 0 H TYR A 16 -1.106 -0.458 0.205 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.939 -0.584 2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.808 -0.496 0.850 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.071 1.104 1.513 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.212 -1.904 3.536 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.291 0.790 2.338 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.698 -2.840 5.253 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.779 -0.150 4.053 1.00 0.00 H new ATOM 0 HH TYR A 16 5.026 -1.619 5.681 1.00 0.00 H new ATOM 236 N LYS A 17 -0.720 2.599 2.050 1.00 0.00 N ATOM 237 CA LYS A 17 -0.977 3.958 2.517 1.00 0.00 C ATOM 238 C LYS A 17 -2.453 4.148 2.865 1.00 0.00 C ATOM 239 O LYS A 17 -2.807 5.018 3.659 1.00 0.00 O ATOM 240 CB LYS A 17 -0.559 4.976 1.452 1.00 0.00 C ATOM 241 CG LYS A 17 -1.000 4.600 0.046 1.00 0.00 C ATOM 242 CD LYS A 17 -1.898 5.666 -0.563 1.00 0.00 C ATOM 243 CE LYS A 17 -2.304 5.308 -1.984 1.00 0.00 C ATOM 244 NZ LYS A 17 -1.613 6.160 -2.991 1.00 0.00 N ATOM 0 H LYS A 17 -0.265 2.545 1.139 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.386 4.120 3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.978 5.949 1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.526 5.082 1.468 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.123 4.458 -0.585 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.531 3.648 0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.790 5.786 0.052 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.379 6.624 -0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.072 4.260 -2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.383 5.420 -2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.917 5.884 -3.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.854 7.158 -2.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.584 6.034 -2.905 1.00 0.00 H new ATOM 258 N GLN A 18 -3.308 3.326 2.262 1.00 0.00 N ATOM 259 CA GLN A 18 -4.745 3.399 2.503 1.00 0.00 C ATOM 260 C GLN A 18 -5.170 2.442 3.609 1.00 0.00 C ATOM 261 O GLN A 18 -6.359 2.164 3.768 1.00 0.00 O ATOM 262 CB GLN A 18 -5.511 3.040 1.231 1.00 0.00 C ATOM 263 CG GLN A 18 -4.933 3.660 -0.032 1.00 0.00 C ATOM 264 CD GLN A 18 -5.459 5.059 -0.288 1.00 0.00 C ATOM 265 OE1 GLN A 18 -5.090 6.009 0.402 1.00 0.00 O ATOM 266 NE2 GLN A 18 -6.327 5.192 -1.283 1.00 0.00 N ATOM 0 H GLN A 18 -3.029 2.600 1.602 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.974 4.420 2.807 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.523 1.956 1.119 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.547 3.360 1.340 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.846 3.693 0.048 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.170 3.025 -0.885 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.605 4.377 -1.829 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.716 6.109 -1.501 1.00 0.00 H new ATOM 275 N CYS A 19 -4.207 1.915 4.352 1.00 0.00 N ATOM 276 CA CYS A 19 -4.520 0.968 5.409 1.00 0.00 C ATOM 277 C CYS A 19 -3.509 1.038 6.551 1.00 0.00 C ATOM 278 O CYS A 19 -3.803 1.580 7.617 1.00 0.00 O ATOM 279 CB CYS A 19 -4.568 -0.439 4.816 1.00 0.00 C ATOM 280 SG CYS A 19 -5.481 -1.637 5.816 1.00 0.00 S ATOM 0 H CYS A 19 -3.215 2.125 4.244 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.492 1.225 5.831 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.022 -0.388 3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.548 -0.799 4.681 1.00 0.00 H new ATOM 285 N HIS A 20 -2.323 0.480 6.330 1.00 0.00 N ATOM 286 CA HIS A 20 -1.282 0.477 7.352 1.00 0.00 C ATOM 287 C HIS A 20 -0.084 1.320 6.926 1.00 0.00 C ATOM 288 O HIS A 20 0.555 1.971 7.753 1.00 0.00 O ATOM 289 CB HIS A 20 -0.835 -0.956 7.647 1.00 0.00 C ATOM 290 CG HIS A 20 -1.773 -1.701 8.547 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.595 -2.690 8.065 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.980 -1.564 9.879 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.280 -3.131 9.104 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.941 -2.477 10.227 1.00 0.00 N ATOM 0 H HIS A 20 -2.059 0.026 5.456 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.701 0.917 8.257 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.738 -1.499 6.707 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.154 -0.933 8.105 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.483 -0.869 10.540 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.019 -3.917 9.057 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -3.325 -2.630 11.159 1.00 0.00 H new ATOM 302 N GLY A 21 0.215 1.304 5.631 1.00 0.00 N ATOM 303 CA GLY A 21 1.337 2.072 5.117 1.00 0.00 C ATOM 304 C GLY A 21 1.295 3.528 5.546 1.00 0.00 C ATOM 305 O GLY A 21 2.331 4.190 5.612 1.00 0.00 O ATOM 0 H GLY A 21 -0.299 0.773 4.928 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.268 1.622 5.462 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.341 2.018 4.028 1.00 0.00 H new ATOM 309 N ARG A 22 0.098 4.024 5.840 1.00 0.00 N ATOM 310 CA ARG A 22 -0.072 5.409 6.265 1.00 0.00 C ATOM 311 C ARG A 22 0.513 5.624 7.657 1.00 0.00 C ATOM 312 O ARG A 22 0.026 4.980 8.609 1.00 0.00 O ATOM 313 CB ARG A 22 -1.554 5.789 6.253 1.00 0.00 C ATOM 314 CG ARG A 22 -1.843 7.082 5.506 1.00 0.00 C ATOM 315 CD ARG A 22 -2.090 8.240 6.461 1.00 0.00 C ATOM 316 NE ARG A 22 -1.216 9.376 6.180 1.00 0.00 N ATOM 317 CZ ARG A 22 -0.997 10.371 7.035 1.00 0.00 C ATOM 318 NH1 ARG A 22 -1.584 10.376 8.226 1.00 0.00 N ATOM 319 NH2 ARG A 22 -0.187 11.367 6.701 1.00 0.00 N ATOM 320 OXT ARG A 22 1.454 6.436 7.784 1.00 0.00 O ATOM 0 H ARG A 22 -0.769 3.488 5.792 1.00 0.00 H new ATOM 0 HA ARG A 22 0.463 6.049 5.564 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.125 4.980 5.797 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.904 5.886 7.281 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.003 7.321 4.854 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.715 6.946 4.866 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.131 8.556 6.387 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.931 7.905 7.486 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.746 9.408 5.275 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.208 9.613 8.490 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.411 11.142 8.876 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.268 11.370 5.788 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.019 12.130 7.357 1.00 0.00 H new TER 334 ARG A 22 HETATM 335 ZN ZN A 23 -3.648 -3.016 6.356 1.00 0.00 ZN