USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=5 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 14 LYS NZ :NH3+ -105:sc= 0.0108 (180deg=0) USER MOD Set 1.2: A 18 GLN : amide:sc= -1.53 K(o=-1.5,f=-2.6!) USER MOD Set 2.1: A 5 ASN :FLIP amide:sc= -0.928 F(o=-2.2,f=-0.93) USER MOD Set 2.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 169:sc=-0.00137 (180deg=-0.189) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 93:sc= 1.15 USER MOD Single : A 15 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 9.374 -2.354 2.705 1.00 0.00 N ATOM 2 CA LYS A 1 9.819 -2.629 1.314 1.00 0.00 C ATOM 3 C LYS A 1 8.665 -3.133 0.453 1.00 0.00 C ATOM 4 O LYS A 1 8.868 -3.897 -0.490 1.00 0.00 O ATOM 5 CB LYS A 1 10.941 -3.670 1.359 1.00 0.00 C ATOM 6 CG LYS A 1 12.314 -3.097 1.050 1.00 0.00 C ATOM 7 CD LYS A 1 13.210 -4.127 0.384 1.00 0.00 C ATOM 8 CE LYS A 1 14.661 -3.672 0.357 1.00 0.00 C ATOM 9 NZ LYS A 1 15.058 -3.162 -0.983 1.00 0.00 N ATOM 0 H1 LYS A 1 10.205 -2.194 3.310 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.770 -1.507 2.715 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.836 -3.168 3.065 1.00 0.00 H new ATOM 0 HA LYS A 1 10.181 -1.704 0.865 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.961 -4.128 2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.718 -4.463 0.645 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.209 -2.229 0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.780 -2.749 1.972 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.135 -5.075 0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.865 -4.306 -0.634 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.810 -2.890 1.102 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.308 -4.504 0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.054 -2.862 -0.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.940 -3.915 -1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.458 -2.351 -1.238 1.00 0.00 H new ATOM 25 N VAL A 2 7.453 -2.698 0.784 1.00 0.00 N ATOM 26 CA VAL A 2 6.266 -3.102 0.040 1.00 0.00 C ATOM 27 C VAL A 2 5.669 -1.928 -0.722 1.00 0.00 C ATOM 28 O VAL A 2 5.673 -0.795 -0.237 1.00 0.00 O ATOM 29 CB VAL A 2 5.185 -3.684 0.975 1.00 0.00 C ATOM 30 CG1 VAL A 2 4.713 -2.633 1.970 1.00 0.00 C ATOM 31 CG2 VAL A 2 4.013 -4.224 0.169 1.00 0.00 C ATOM 0 H VAL A 2 7.268 -2.066 1.563 1.00 0.00 H new ATOM 0 HA VAL A 2 6.585 -3.870 -0.664 1.00 0.00 H new ATOM 0 HB VAL A 2 5.625 -4.510 1.534 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.951 -3.063 2.620 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.557 -2.298 2.573 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.293 -1.784 1.431 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.262 -4.630 0.846 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.574 -3.418 -0.419 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.363 -5.011 -0.499 1.00 0.00 H new ATOM 41 N GLY A 3 5.139 -2.202 -1.909 1.00 0.00 N ATOM 42 CA GLY A 3 4.529 -1.153 -2.700 1.00 0.00 C ATOM 43 C GLY A 3 3.386 -0.495 -1.957 1.00 0.00 C ATOM 44 O GLY A 3 2.269 -1.007 -1.948 1.00 0.00 O ATOM 0 H GLY A 3 5.121 -3.129 -2.335 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.279 -0.404 -2.954 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.163 -1.569 -3.639 1.00 0.00 H new ATOM 48 N ARG A 4 3.672 0.628 -1.308 1.00 0.00 N ATOM 49 CA ARG A 4 2.667 1.346 -0.536 1.00 0.00 C ATOM 50 C ARG A 4 1.358 1.516 -1.306 1.00 0.00 C ATOM 51 O ARG A 4 0.288 1.613 -0.707 1.00 0.00 O ATOM 52 CB ARG A 4 3.198 2.714 -0.117 1.00 0.00 C ATOM 53 CG ARG A 4 2.589 3.216 1.179 1.00 0.00 C ATOM 54 CD ARG A 4 3.347 4.416 1.721 1.00 0.00 C ATOM 55 NE ARG A 4 3.363 4.439 3.182 1.00 0.00 N ATOM 56 CZ ARG A 4 4.194 5.189 3.902 1.00 0.00 C ATOM 57 NH1 ARG A 4 5.076 5.979 3.301 1.00 0.00 N ATOM 58 NH2 ARG A 4 4.143 5.150 5.227 1.00 0.00 N ATOM 0 H ARG A 4 4.595 1.061 -1.302 1.00 0.00 H new ATOM 0 HA ARG A 4 2.456 0.746 0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.281 2.658 -0.005 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.996 3.434 -0.910 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.547 3.488 1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.595 2.416 1.919 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.371 4.397 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.889 5.332 1.349 1.00 0.00 H new ATOM 0 HE ARG A 4 2.699 3.846 3.679 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.119 6.013 2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.710 6.552 3.858 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.467 4.545 5.694 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.780 5.725 5.779 1.00 0.00 H new ATOM 72 N ASN A 5 1.449 1.562 -2.630 1.00 0.00 N ATOM 73 CA ASN A 5 0.265 1.733 -3.467 1.00 0.00 C ATOM 74 C ASN A 5 -0.397 0.394 -3.797 1.00 0.00 C ATOM 75 O ASN A 5 -1.400 0.349 -4.510 1.00 0.00 O ATOM 76 CB ASN A 5 0.632 2.464 -4.760 1.00 0.00 C ATOM 77 CG ASN A 5 -0.575 3.091 -5.431 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.738 4.397 -5.255 1.00 0.00 O flip ATOM 79 ND2 ASN A 5 -1.352 2.409 -6.099 1.00 0.00 N flip ATOM 0 H ASN A 5 2.325 1.484 -3.146 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.451 2.329 -2.902 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.366 3.239 -4.540 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.105 1.764 -5.449 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.188 1.408 -6.208 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.160 2.845 -6.544 1.00 0.00 H new ATOM 86 N ASP A 6 0.169 -0.694 -3.283 1.00 0.00 N ATOM 87 CA ASP A 6 -0.366 -2.027 -3.528 1.00 0.00 C ATOM 88 C ASP A 6 -1.259 -2.470 -2.371 1.00 0.00 C ATOM 89 O ASP A 6 -0.997 -2.139 -1.215 1.00 0.00 O ATOM 90 CB ASP A 6 0.783 -3.024 -3.723 1.00 0.00 C ATOM 91 CG ASP A 6 0.311 -4.464 -3.804 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.086 -5.075 -2.739 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.167 -4.979 -4.933 1.00 0.00 O ATOM 0 H ASP A 6 1.001 -0.677 -2.693 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.970 -1.998 -4.435 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.324 -2.773 -4.635 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.487 -2.924 -2.897 1.00 0.00 H new ATOM 98 N PRO A 7 -2.329 -3.230 -2.667 1.00 0.00 N ATOM 99 CA PRO A 7 -3.264 -3.722 -1.655 1.00 0.00 C ATOM 100 C PRO A 7 -2.555 -4.224 -0.399 1.00 0.00 C ATOM 101 O PRO A 7 -1.767 -5.169 -0.452 1.00 0.00 O ATOM 102 CB PRO A 7 -3.997 -4.877 -2.362 1.00 0.00 C ATOM 103 CG PRO A 7 -3.373 -4.996 -3.720 1.00 0.00 C ATOM 104 CD PRO A 7 -2.723 -3.675 -4.005 1.00 0.00 C ATOM 0 HA PRO A 7 -3.930 -2.933 -1.306 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.892 -5.806 -1.802 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.065 -4.671 -2.440 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.640 -5.802 -3.741 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.125 -5.229 -4.474 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.865 -3.778 -4.669 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.412 -2.976 -4.480 1.00 0.00 H new ATOM 112 N CYS A 8 -2.846 -3.576 0.727 1.00 0.00 N ATOM 113 CA CYS A 8 -2.250 -3.930 2.016 1.00 0.00 C ATOM 114 C CYS A 8 -2.147 -5.448 2.190 1.00 0.00 C ATOM 115 O CYS A 8 -3.088 -6.179 1.886 1.00 0.00 O ATOM 116 CB CYS A 8 -3.086 -3.334 3.150 1.00 0.00 C ATOM 117 SG CYS A 8 -2.139 -2.917 4.631 1.00 0.00 S ATOM 0 H CYS A 8 -3.499 -2.794 0.773 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.240 -3.520 2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.583 -2.435 2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.868 -4.043 3.421 1.00 0.00 H new ATOM 122 N PRO A 9 -0.994 -5.941 2.681 1.00 0.00 N ATOM 123 CA PRO A 9 -0.775 -7.378 2.889 1.00 0.00 C ATOM 124 C PRO A 9 -1.631 -7.947 4.018 1.00 0.00 C ATOM 125 O PRO A 9 -1.878 -9.152 4.072 1.00 0.00 O ATOM 126 CB PRO A 9 0.710 -7.464 3.250 1.00 0.00 C ATOM 127 CG PRO A 9 1.043 -6.127 3.812 1.00 0.00 C ATOM 128 CD PRO A 9 0.186 -5.143 3.066 1.00 0.00 C ATOM 0 HA PRO A 9 -1.050 -7.959 2.008 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.895 -8.256 3.976 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.318 -7.687 2.373 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.838 -6.091 4.882 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.101 -5.901 3.682 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.090 -4.294 3.692 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.702 -4.741 2.194 1.00 0.00 H new ATOM 136 N CYS A 10 -2.080 -7.078 4.919 1.00 0.00 N ATOM 137 CA CYS A 10 -2.905 -7.505 6.046 1.00 0.00 C ATOM 138 C CYS A 10 -4.142 -8.260 5.566 1.00 0.00 C ATOM 139 O CYS A 10 -4.662 -9.128 6.268 1.00 0.00 O ATOM 140 CB CYS A 10 -3.321 -6.297 6.891 1.00 0.00 C ATOM 141 SG CYS A 10 -4.502 -5.190 6.083 1.00 0.00 S ATOM 0 H CYS A 10 -1.888 -6.077 4.892 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.310 -8.180 6.661 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.757 -6.654 7.824 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.429 -5.728 7.153 1.00 0.00 H new ATOM 146 N GLY A 11 -4.608 -7.925 4.367 1.00 0.00 N ATOM 147 CA GLY A 11 -5.779 -8.582 3.817 1.00 0.00 C ATOM 148 C GLY A 11 -7.067 -7.866 4.172 1.00 0.00 C ATOM 149 O GLY A 11 -8.108 -8.500 4.351 1.00 0.00 O ATOM 0 H GLY A 11 -4.196 -7.211 3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.685 -8.637 2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.823 -9.607 4.186 1.00 0.00 H new ATOM 153 N SER A 12 -6.998 -6.543 4.273 1.00 0.00 N ATOM 154 CA SER A 12 -8.169 -5.741 4.607 1.00 0.00 C ATOM 155 C SER A 12 -8.918 -5.318 3.347 1.00 0.00 C ATOM 156 O SER A 12 -10.140 -5.180 3.356 1.00 0.00 O ATOM 157 CB SER A 12 -7.754 -4.503 5.407 1.00 0.00 C ATOM 158 OG SER A 12 -7.532 -4.826 6.769 1.00 0.00 O ATOM 0 H SER A 12 -6.144 -6.004 4.128 1.00 0.00 H new ATOM 0 HA SER A 12 -8.835 -6.353 5.215 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.847 -4.077 4.979 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.530 -3.741 5.333 1.00 0.00 H new ATOM 0 HG SER A 12 -6.584 -5.032 6.906 1.00 0.00 H new ATOM 164 N GLY A 13 -8.174 -5.116 2.264 1.00 0.00 N ATOM 165 CA GLY A 13 -8.784 -4.712 1.010 1.00 0.00 C ATOM 166 C GLY A 13 -8.198 -3.423 0.469 1.00 0.00 C ATOM 167 O GLY A 13 -8.126 -3.227 -0.744 1.00 0.00 O ATOM 0 H GLY A 13 -7.160 -5.225 2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.652 -5.505 0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.857 -4.587 1.155 1.00 0.00 H new ATOM 171 N LYS A 14 -7.778 -2.541 1.370 1.00 0.00 N ATOM 172 CA LYS A 14 -7.196 -1.263 0.978 1.00 0.00 C ATOM 173 C LYS A 14 -5.692 -1.394 0.760 1.00 0.00 C ATOM 174 O LYS A 14 -5.083 -2.387 1.154 1.00 0.00 O ATOM 175 CB LYS A 14 -7.473 -0.203 2.045 1.00 0.00 C ATOM 176 CG LYS A 14 -8.930 -0.137 2.474 1.00 0.00 C ATOM 177 CD LYS A 14 -9.347 1.288 2.804 1.00 0.00 C ATOM 178 CE LYS A 14 -10.817 1.523 2.497 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.197 2.953 2.669 1.00 0.00 N ATOM 0 H LYS A 14 -7.830 -2.688 2.378 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.658 -0.956 0.040 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.855 -0.409 2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.171 0.772 1.663 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.563 -0.528 1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.084 -0.774 3.345 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.158 1.489 3.859 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.738 1.988 2.232 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.029 1.211 1.474 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.429 0.903 3.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.740 3.065 3.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.338 3.537 2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.779 3.257 1.862 1.00 0.00 H new ATOM 193 N LYS A 15 -5.098 -0.382 0.134 1.00 0.00 N ATOM 194 CA LYS A 15 -3.665 -0.385 -0.129 1.00 0.00 C ATOM 195 C LYS A 15 -2.897 0.164 1.068 1.00 0.00 C ATOM 196 O LYS A 15 -3.467 0.834 1.929 1.00 0.00 O ATOM 197 CB LYS A 15 -3.341 0.429 -1.384 1.00 0.00 C ATOM 198 CG LYS A 15 -3.617 1.921 -1.247 1.00 0.00 C ATOM 199 CD LYS A 15 -4.951 2.316 -1.868 1.00 0.00 C ATOM 200 CE LYS A 15 -5.093 1.793 -3.290 1.00 0.00 C ATOM 201 NZ LYS A 15 -5.596 2.840 -4.222 1.00 0.00 N ATOM 0 H LYS A 15 -5.587 0.449 -0.200 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.356 -1.417 -0.297 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.290 0.287 -1.635 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.924 0.038 -2.218 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.614 2.195 -0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.815 2.483 -1.725 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.765 1.928 -1.256 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.043 3.402 -1.870 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.127 1.429 -3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.775 0.943 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.678 2.442 -5.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.529 3.170 -3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.932 3.641 -4.236 1.00 0.00 H new ATOM 215 N TYR A 16 -1.601 -0.131 1.119 1.00 0.00 N ATOM 216 CA TYR A 16 -0.744 0.322 2.211 1.00 0.00 C ATOM 217 C TYR A 16 -1.014 1.783 2.576 1.00 0.00 C ATOM 218 O TYR A 16 -1.435 2.086 3.692 1.00 0.00 O ATOM 219 CB TYR A 16 0.724 0.150 1.816 1.00 0.00 C ATOM 220 CG TYR A 16 1.573 -0.547 2.855 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.058 -1.582 3.627 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.891 -0.164 3.066 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.834 -2.216 4.579 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.673 -0.792 4.017 1.00 0.00 C ATOM 225 CZ TYR A 16 3.140 -1.817 4.770 1.00 0.00 C ATOM 226 OH TYR A 16 3.915 -2.444 5.718 1.00 0.00 O ATOM 0 H TYR A 16 -1.119 -0.686 0.412 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.968 -0.286 3.088 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.773 -0.415 0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.151 1.133 1.615 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.035 -1.896 3.481 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.312 0.638 2.477 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.420 -3.019 5.170 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.696 -0.482 4.170 1.00 0.00 H new ATOM 0 HH TYR A 16 4.810 -2.044 5.725 1.00 0.00 H new ATOM 236 N LYS A 17 -0.763 2.683 1.629 1.00 0.00 N ATOM 237 CA LYS A 17 -0.971 4.112 1.849 1.00 0.00 C ATOM 238 C LYS A 17 -2.352 4.398 2.437 1.00 0.00 C ATOM 239 O LYS A 17 -2.553 5.411 3.108 1.00 0.00 O ATOM 240 CB LYS A 17 -0.801 4.879 0.536 1.00 0.00 C ATOM 241 CG LYS A 17 -1.786 4.463 -0.544 1.00 0.00 C ATOM 242 CD LYS A 17 -2.285 5.660 -1.340 1.00 0.00 C ATOM 243 CE LYS A 17 -1.991 5.509 -2.824 1.00 0.00 C ATOM 244 NZ LYS A 17 -1.562 6.795 -3.440 1.00 0.00 N ATOM 0 H LYS A 17 -0.414 2.448 0.700 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.222 4.446 2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.917 5.945 0.730 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.214 4.731 0.167 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.309 3.751 -1.218 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.633 3.951 -0.087 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.359 5.774 -1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.813 6.568 -0.966 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.211 4.761 -2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.881 5.141 -3.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.371 6.649 -4.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.316 7.502 -3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.698 7.134 -2.970 1.00 0.00 H new ATOM 258 N GLN A 18 -3.301 3.504 2.180 1.00 0.00 N ATOM 259 CA GLN A 18 -4.661 3.668 2.680 1.00 0.00 C ATOM 260 C GLN A 18 -4.831 3.023 4.050 1.00 0.00 C ATOM 261 O GLN A 18 -5.466 3.587 4.941 1.00 0.00 O ATOM 262 CB GLN A 18 -5.661 3.046 1.704 1.00 0.00 C ATOM 263 CG GLN A 18 -6.491 4.067 0.945 1.00 0.00 C ATOM 264 CD GLN A 18 -7.867 4.266 1.547 1.00 0.00 C ATOM 265 OE1 GLN A 18 -8.065 4.083 2.749 1.00 0.00 O ATOM 266 NE2 GLN A 18 -8.830 4.644 0.714 1.00 0.00 N ATOM 0 H GLN A 18 -3.153 2.659 1.629 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.851 4.737 2.773 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.120 2.427 0.988 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.330 2.385 2.255 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.963 5.021 0.932 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.595 3.746 -0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.623 4.784 -0.275 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.777 4.794 1.063 1.00 0.00 H new ATOM 275 N CYS A 19 -4.283 1.825 4.199 1.00 0.00 N ATOM 276 CA CYS A 19 -4.398 1.084 5.444 1.00 0.00 C ATOM 277 C CYS A 19 -3.138 1.231 6.312 1.00 0.00 C ATOM 278 O CYS A 19 -2.862 2.317 6.822 1.00 0.00 O ATOM 279 CB CYS A 19 -4.701 -0.383 5.126 1.00 0.00 C ATOM 280 SG CYS A 19 -5.173 -1.374 6.562 1.00 0.00 S ATOM 0 H CYS A 19 -3.754 1.346 3.471 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.219 1.497 6.029 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.505 -0.425 4.391 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.822 -0.831 4.663 1.00 0.00 H new ATOM 285 N HIS A 20 -2.384 0.144 6.494 1.00 0.00 N ATOM 286 CA HIS A 20 -1.175 0.181 7.315 1.00 0.00 C ATOM 287 C HIS A 20 -0.208 1.262 6.841 1.00 0.00 C ATOM 288 O HIS A 20 0.226 2.106 7.627 1.00 0.00 O ATOM 289 CB HIS A 20 -0.479 -1.182 7.298 1.00 0.00 C ATOM 290 CG HIS A 20 -1.054 -2.160 8.275 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.231 -2.821 8.020 1.00 0.00 N ATOM 292 CD2 HIS A 20 -0.579 -2.553 9.483 1.00 0.00 C ATOM 293 CE1 HIS A 20 -2.446 -3.596 9.068 1.00 0.00 C ATOM 294 NE2 HIS A 20 -1.472 -3.467 9.981 1.00 0.00 N ATOM 0 H HIS A 20 -2.589 -0.768 6.085 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.477 0.420 8.335 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.545 -1.602 6.294 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.580 -1.043 7.516 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.328 -2.212 9.961 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.298 -4.251 9.176 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.408 -3.955 10.874 1.00 0.00 H new ATOM 302 N GLY A 21 0.132 1.231 5.556 1.00 0.00 N ATOM 303 CA GLY A 21 1.051 2.213 5.003 1.00 0.00 C ATOM 304 C GLY A 21 0.713 3.635 5.411 1.00 0.00 C ATOM 305 O GLY A 21 1.594 4.491 5.490 1.00 0.00 O ATOM 0 H GLY A 21 -0.212 0.543 4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.064 1.978 5.329 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.041 2.140 3.915 1.00 0.00 H new ATOM 309 N ARG A 22 -0.566 3.887 5.671 1.00 0.00 N ATOM 310 CA ARG A 22 -1.017 5.214 6.074 1.00 0.00 C ATOM 311 C ARG A 22 -2.511 5.212 6.381 1.00 0.00 C ATOM 312 O ARG A 22 -3.289 4.738 5.528 1.00 0.00 O ATOM 313 CB ARG A 22 -0.707 6.236 4.976 1.00 0.00 C ATOM 314 CG ARG A 22 0.513 7.094 5.271 1.00 0.00 C ATOM 315 CD ARG A 22 0.116 8.497 5.704 1.00 0.00 C ATOM 316 NE ARG A 22 1.271 9.285 6.130 1.00 0.00 N ATOM 317 CZ ARG A 22 2.150 9.825 5.289 1.00 0.00 C ATOM 318 NH1 ARG A 22 2.012 9.665 3.978 1.00 0.00 N ATOM 319 NH2 ARG A 22 3.172 10.527 5.759 1.00 0.00 N ATOM 320 OXT ARG A 22 -2.890 5.686 7.473 1.00 0.00 O ATOM 0 H ARG A 22 -1.308 3.190 5.610 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.481 5.494 6.981 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.552 5.709 4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.573 6.884 4.840 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.108 6.625 6.055 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.143 7.151 4.383 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.384 9.003 4.878 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.602 8.435 6.522 1.00 0.00 H new ATOM 0 HE ARG A 22 1.412 9.429 7.130 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.229 9.125 3.610 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.689 10.082 3.339 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.284 10.653 6.765 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.846 10.941 5.115 1.00 0.00 H new TER 334 ARG A 22 HETATM 335 ZN ZN A 23 -3.553 -3.080 6.508 1.00 0.00 ZN