USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 Single : A 1 ALA N :NH3+ 160:sc=-0.000271 (180deg=-0.386) USER MOD Single : A 4 ASN : amide:sc= -9.05 K(o=-9,f=-20!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= 0.376 K(o=0.38,f=-2.9!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0.765 (180deg=0.684) USER MOD Single : A 21 LYS NZ :NH3+ -111:sc= 1.34 (180deg=-0.667!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.966 5.769 -9.958 1.00 0.00 N ATOM 2 CA ALA A 1 7.212 5.837 -8.694 1.00 0.00 C ATOM 3 C ALA A 1 5.813 5.265 -8.900 1.00 0.00 C ATOM 4 O ALA A 1 5.071 5.718 -9.777 1.00 0.00 O ATOM 5 CB ALA A 1 7.169 7.275 -8.199 1.00 0.00 C ATOM 0 H1 ALA A 1 8.760 6.440 -9.925 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.332 4.805 -10.092 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.338 6.014 -10.750 1.00 0.00 H new ATOM 0 HA ALA A 1 7.708 5.238 -7.930 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.611 7.321 -7.264 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.185 7.633 -8.033 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.681 7.902 -8.945 1.00 0.00 H new ATOM 13 N LEU A 2 5.578 4.097 -8.308 1.00 0.00 N ATOM 14 CA LEU A 2 4.465 3.237 -8.699 1.00 0.00 C ATOM 15 C LEU A 2 4.319 2.113 -7.655 1.00 0.00 C ATOM 16 O LEU A 2 5.091 2.105 -6.680 1.00 0.00 O ATOM 17 CB LEU A 2 4.668 2.753 -10.128 1.00 0.00 C ATOM 18 CG LEU A 2 6.043 2.856 -10.757 1.00 0.00 C ATOM 19 CD1 LEU A 2 6.580 1.455 -11.028 1.00 0.00 C ATOM 20 CD2 LEU A 2 5.999 3.656 -12.052 1.00 0.00 C ATOM 0 H LEU A 2 6.148 3.722 -7.550 1.00 0.00 H new ATOM 0 HA LEU A 2 3.519 3.778 -8.707 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.368 1.706 -10.165 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.975 3.305 -10.763 1.00 0.00 H new ATOM 0 HG LEU A 2 6.703 3.378 -10.064 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.569 1.526 -11.481 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.649 0.904 -10.090 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.907 0.932 -11.707 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.000 3.712 -12.479 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.330 3.167 -12.759 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.636 4.663 -11.846 1.00 0.00 H new ATOM 32 N CYS A 3 3.159 1.467 -7.628 1.00 0.00 N ATOM 33 CA CYS A 3 2.537 1.085 -6.328 1.00 0.00 C ATOM 34 C CYS A 3 3.256 -0.104 -5.720 1.00 0.00 C ATOM 35 O CYS A 3 3.207 -1.221 -6.243 1.00 0.00 O ATOM 36 CB CYS A 3 1.054 0.853 -6.534 1.00 0.00 C ATOM 37 SG CYS A 3 0.009 2.284 -6.076 1.00 0.00 S ATOM 0 H CYS A 3 2.629 1.195 -8.456 1.00 0.00 H new ATOM 0 HA CYS A 3 2.641 1.895 -5.606 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.877 0.606 -7.581 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.746 -0.012 -5.946 1.00 0.00 H new ATOM 42 N ASN A 4 3.463 0.028 -4.390 1.00 0.00 N ATOM 43 CA ASN A 4 4.263 -0.993 -3.688 1.00 0.00 C ATOM 44 C ASN A 4 3.448 -1.536 -2.511 1.00 0.00 C ATOM 45 O ASN A 4 3.787 -1.206 -1.352 1.00 0.00 O ATOM 46 CB ASN A 4 5.598 -0.357 -3.280 1.00 0.00 C ATOM 47 CG ASN A 4 6.799 -1.195 -3.646 1.00 0.00 C ATOM 48 OD1 ASN A 4 6.843 -2.396 -3.294 1.00 0.00 O ATOM 49 ND2 ASN A 4 7.556 -0.736 -4.651 1.00 0.00 N ATOM 0 H ASN A 4 3.108 0.788 -3.810 1.00 0.00 H new ATOM 0 HA ASN A 4 4.495 -1.848 -4.323 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.687 0.619 -3.756 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.597 -0.188 -2.203 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.184 -1.369 -5.146 1.00 0.00 H new ATOM 0 HD22 ASN A 4 7.504 0.246 -4.921 1.00 0.00 H new ATOM 56 N CYS A 5 2.827 -2.700 -2.739 1.00 0.00 N ATOM 57 CA CYS A 5 2.484 -3.602 -1.623 1.00 0.00 C ATOM 58 C CYS A 5 3.741 -4.305 -1.113 1.00 0.00 C ATOM 59 O CYS A 5 3.720 -4.778 0.057 1.00 0.00 O ATOM 60 CB CYS A 5 1.279 -4.401 -1.854 1.00 0.00 C ATOM 61 SG CYS A 5 0.738 -5.555 -0.511 1.00 0.00 S ATOM 0 H CYS A 5 2.555 -3.038 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 5 2.142 -3.020 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.457 -3.715 -2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.435 -4.989 -2.758 1.00 0.00 H new ATOM 66 N ASN A 6 4.880 -3.719 -1.537 1.00 0.00 N ATOM 67 CA ASN A 6 6.175 -4.246 -1.086 1.00 0.00 C ATOM 68 C ASN A 6 7.021 -3.158 -0.474 1.00 0.00 C ATOM 69 O ASN A 6 8.005 -3.425 0.232 1.00 0.00 O ATOM 70 CB ASN A 6 6.803 -4.999 -2.269 1.00 0.00 C ATOM 71 CG ASN A 6 7.306 -6.373 -1.919 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.484 -6.559 -1.568 1.00 0.00 O ATOM 73 ND2 ASN A 6 6.417 -7.370 -1.988 1.00 0.00 N ATOM 0 H ASN A 6 4.928 -2.916 -2.164 1.00 0.00 H new ATOM 0 HA ASN A 6 6.068 -4.962 -0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.064 -5.085 -3.066 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.630 -4.410 -2.664 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.698 -8.321 -1.748 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.459 -7.179 -2.280 1.00 0.00 H new ATOM 80 N ARG A 7 6.632 -1.905 -0.696 1.00 0.00 N ATOM 81 CA ARG A 7 7.054 -0.821 0.237 1.00 0.00 C ATOM 82 C ARG A 7 5.882 -0.591 1.202 1.00 0.00 C ATOM 83 O ARG A 7 4.820 -1.216 1.023 1.00 0.00 O ATOM 84 CB ARG A 7 7.339 0.443 -0.572 1.00 0.00 C ATOM 85 CG ARG A 7 8.702 1.069 -0.331 1.00 0.00 C ATOM 86 CD ARG A 7 9.806 0.139 -0.721 1.00 0.00 C ATOM 87 NE ARG A 7 10.025 0.125 -2.161 1.00 0.00 N ATOM 88 CZ ARG A 7 9.853 -0.961 -2.918 1.00 0.00 C ATOM 89 NH1 ARG A 7 9.272 -2.055 -2.436 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.298 -0.961 -4.175 1.00 0.00 N ATOM 0 H ARG A 7 6.048 -1.605 -1.477 1.00 0.00 H new ATOM 0 HA ARG A 7 7.956 -1.084 0.790 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.248 0.206 -1.632 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.571 1.182 -0.344 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.785 1.994 -0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.802 1.333 0.722 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.726 0.437 -0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.568 -0.869 -0.381 1.00 0.00 H new ATOM 0 HE ARG A 7 10.325 0.988 -2.614 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.947 -2.076 -1.469 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.151 -2.873 -3.033 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.765 -0.136 -4.551 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.171 -1.786 -4.761 1.00 0.00 H new ATOM 104 N ILE A 8 6.279 -0.246 2.441 1.00 0.00 N ATOM 105 CA ILE A 8 5.358 -0.301 3.566 1.00 0.00 C ATOM 106 C ILE A 8 5.378 1.019 4.339 1.00 0.00 C ATOM 107 O ILE A 8 5.091 1.051 5.540 1.00 0.00 O ATOM 108 CB ILE A 8 5.616 -1.555 4.460 1.00 0.00 C ATOM 109 CG1 ILE A 8 7.095 -1.569 4.929 1.00 0.00 C ATOM 110 CG2 ILE A 8 4.622 -1.701 5.631 1.00 0.00 C ATOM 111 CD1 ILE A 8 8.095 -2.034 3.839 1.00 0.00 C ATOM 0 H ILE A 8 7.221 0.068 2.676 1.00 0.00 H new ATOM 0 HA ILE A 8 4.344 -0.423 3.185 1.00 0.00 H new ATOM 0 HB ILE A 8 5.435 -2.436 3.844 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.371 -0.567 5.258 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.185 -2.225 5.795 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.866 -2.595 6.206 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.689 -0.825 6.276 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.608 -1.787 5.239 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.107 -2.017 4.243 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.846 -3.048 3.526 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.035 -1.364 2.981 1.00 0.00 H new ATOM 123 N ILE A 9 5.361 2.127 3.593 1.00 0.00 N ATOM 124 CA ILE A 9 4.611 3.328 4.032 1.00 0.00 C ATOM 125 C ILE A 9 3.741 3.779 2.840 1.00 0.00 C ATOM 126 O ILE A 9 4.251 4.486 1.959 1.00 0.00 O ATOM 127 CB ILE A 9 5.576 4.432 4.533 1.00 0.00 C ATOM 128 CG1 ILE A 9 6.823 4.511 3.600 1.00 0.00 C ATOM 129 CG2 ILE A 9 4.913 5.824 4.690 1.00 0.00 C ATOM 130 CD1 ILE A 9 8.123 3.969 4.236 1.00 0.00 C ATOM 0 H ILE A 9 5.844 2.227 2.700 1.00 0.00 H new ATOM 0 HA ILE A 9 3.966 3.106 4.882 1.00 0.00 H new ATOM 0 HB ILE A 9 5.883 4.142 5.538 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.617 3.951 2.688 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.980 5.549 3.308 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.653 6.542 5.044 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.522 6.151 3.727 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.097 5.759 5.410 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.942 4.060 3.523 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.357 4.544 5.132 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.988 2.921 4.502 1.00 0.00 H new ATOM 142 N ILE A 10 2.712 2.978 2.583 1.00 0.00 N ATOM 143 CA ILE A 10 2.181 2.795 1.216 1.00 0.00 C ATOM 144 C ILE A 10 1.688 4.130 0.693 1.00 0.00 C ATOM 145 O ILE A 10 1.590 5.127 1.464 1.00 0.00 O ATOM 146 CB ILE A 10 1.631 1.434 0.992 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.314 0.705 1.258 1.00 0.00 C ATOM 148 CG2 ILE A 10 2.061 0.729 -0.358 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.464 -0.823 1.608 1.00 0.00 C ATOM 0 H ILE A 10 2.221 2.440 3.297 1.00 0.00 H new ATOM 0 HA ILE A 10 2.845 2.622 0.369 1.00 0.00 H new ATOM 0 HB ILE A 10 2.049 1.445 1.999 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.201 1.203 2.080 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.322 0.801 0.378 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.602 -0.258 -0.416 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.732 1.332 -1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.146 0.626 -0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.522 -1.255 1.780 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.947 -1.340 0.779 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.070 -0.932 2.507 1.00 0.00 H new ATOM 161 N PRO A 11 2.166 4.448 -0.563 1.00 0.00 N ATOM 162 CA PRO A 11 1.398 5.522 -1.283 1.00 0.00 C ATOM 163 C PRO A 11 -0.024 5.036 -1.538 1.00 0.00 C ATOM 164 O PRO A 11 -0.231 3.801 -1.311 1.00 0.00 O ATOM 165 CB PRO A 11 2.462 5.662 -2.389 1.00 0.00 C ATOM 166 CG PRO A 11 3.127 4.357 -2.569 1.00 0.00 C ATOM 167 CD PRO A 11 2.532 3.415 -1.515 1.00 0.00 C ATOM 0 HA PRO A 11 1.122 6.490 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.998 5.982 -3.322 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.192 6.425 -2.118 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.958 3.971 -3.574 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.205 4.450 -2.441 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.680 2.842 -1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.252 2.699 -1.120 1.00 0.00 H new ATOM 175 N HIS A 12 -1.065 5.869 -1.277 1.00 0.00 N ATOM 176 CA HIS A 12 -2.192 5.425 -0.399 1.00 0.00 C ATOM 177 C HIS A 12 -3.371 4.829 -1.101 1.00 0.00 C ATOM 178 O HIS A 12 -4.025 3.885 -0.531 1.00 0.00 O ATOM 179 CB HIS A 12 -2.496 6.391 0.724 1.00 0.00 C ATOM 180 CG HIS A 12 -2.495 7.844 0.373 1.00 0.00 C ATOM 181 ND1 HIS A 12 -2.365 8.349 -0.900 1.00 0.00 N ATOM 182 CD2 HIS A 12 -2.757 8.919 1.166 1.00 0.00 C ATOM 183 CE1 HIS A 12 -2.272 9.670 -0.825 1.00 0.00 C ATOM 184 NE2 HIS A 12 -2.543 10.040 0.408 1.00 0.00 N ATOM 0 H HIS A 12 -1.153 6.817 -1.643 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.806 4.545 0.115 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.474 6.140 1.134 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.767 6.231 1.518 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.074 8.893 2.198 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.017 10.331 -1.640 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.587 11.002 0.744 1.00 0.00 H new ATOM 193 N MET A 13 -3.303 4.807 -2.439 1.00 0.00 N ATOM 194 CA MET A 13 -4.109 3.911 -3.266 1.00 0.00 C ATOM 195 C MET A 13 -3.516 2.499 -3.233 1.00 0.00 C ATOM 196 O MET A 13 -4.200 1.483 -2.995 1.00 0.00 O ATOM 197 CB MET A 13 -4.228 4.464 -4.685 1.00 0.00 C ATOM 198 CG MET A 13 -4.550 5.939 -4.667 1.00 0.00 C ATOM 199 SD MET A 13 -4.303 6.584 -6.359 1.00 0.00 S ATOM 200 CE MET A 13 -4.114 8.342 -5.995 1.00 0.00 C ATOM 0 H MET A 13 -2.684 5.414 -2.976 1.00 0.00 H new ATOM 0 HA MET A 13 -5.120 3.848 -2.865 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.294 4.299 -5.223 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.007 3.925 -5.225 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.578 6.102 -4.342 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.906 6.462 -3.961 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.954 8.891 -6.923 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.016 8.711 -5.506 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.258 8.487 -5.335 1.00 0.00 H new ATOM 210 N CYS A 14 -2.214 2.449 -3.053 1.00 0.00 N ATOM 211 CA CYS A 14 -1.420 1.266 -2.847 1.00 0.00 C ATOM 212 C CYS A 14 -1.777 0.673 -1.489 1.00 0.00 C ATOM 213 O CYS A 14 -1.776 -0.530 -1.257 1.00 0.00 O ATOM 214 CB CYS A 14 0.093 1.615 -2.998 1.00 0.00 C ATOM 215 SG CYS A 14 0.575 2.858 -4.215 1.00 0.00 S ATOM 0 H CYS A 14 -1.646 3.296 -3.047 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.633 0.507 -3.600 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.455 1.947 -2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.623 0.693 -3.238 1.00 0.00 H new ATOM 220 N TRP A 15 -2.065 1.563 -0.510 1.00 0.00 N ATOM 221 CA TRP A 15 -2.554 1.241 0.778 1.00 0.00 C ATOM 222 C TRP A 15 -3.854 0.352 0.627 1.00 0.00 C ATOM 223 O TRP A 15 -3.847 -0.813 0.871 1.00 0.00 O ATOM 224 CB TRP A 15 -3.040 2.351 1.667 1.00 0.00 C ATOM 225 CG TRP A 15 -2.178 3.428 2.181 1.00 0.00 C ATOM 226 CD1 TRP A 15 -0.808 3.494 2.163 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.612 4.507 3.045 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.368 4.471 3.034 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.454 5.109 3.567 1.00 0.00 C ATOM 230 CE3 TRP A 15 -3.861 5.063 3.313 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.500 6.346 4.232 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -3.911 6.263 4.001 1.00 0.00 C ATOM 233 CH2 TRP A 15 -2.756 6.876 4.482 1.00 0.00 C ATOM 0 H TRP A 15 -1.943 2.567 -0.642 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.671 0.795 1.235 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.851 2.841 1.128 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.482 1.871 2.540 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.167 2.872 1.556 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.607 4.682 3.245 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.767 4.570 2.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.599 6.860 4.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.868 6.735 4.169 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.841 7.783 5.062 1.00 0.00 H new ATOM 244 N LYS A 16 -4.865 1.042 0.070 1.00 0.00 N ATOM 245 CA LYS A 16 -6.161 0.452 0.016 1.00 0.00 C ATOM 246 C LYS A 16 -6.127 -0.889 -0.768 1.00 0.00 C ATOM 247 O LYS A 16 -6.116 -1.854 0.142 1.00 0.00 O ATOM 248 CB LYS A 16 -7.264 1.329 -0.475 1.00 0.00 C ATOM 249 CG LYS A 16 -7.398 2.700 0.202 1.00 0.00 C ATOM 250 CD LYS A 16 -7.696 3.824 -0.773 1.00 0.00 C ATOM 251 CE LYS A 16 -7.578 5.185 -0.215 1.00 0.00 C ATOM 252 NZ LYS A 16 -7.894 6.224 -1.202 1.00 0.00 N ATOM 0 H LYS A 16 -4.789 1.977 -0.330 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.413 0.270 1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.124 1.488 -1.544 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.206 0.794 -0.353 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.193 2.654 0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.475 2.926 0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.018 3.736 -1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.707 3.692 -1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.248 5.284 0.639 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.564 5.336 0.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.797 7.161 -0.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.239 6.149 -2.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.870 6.099 -1.538 1.00 0.00 H new ATOM 266 N LYS A 17 -4.913 -1.031 -1.484 1.00 0.00 N ATOM 267 CA LYS A 17 -4.904 -2.266 -2.289 1.00 0.00 C ATOM 268 C LYS A 17 -3.734 -3.257 -2.046 1.00 0.00 C ATOM 269 O LYS A 17 -3.995 -4.478 -2.267 1.00 0.00 O ATOM 270 CB LYS A 17 -4.844 -1.835 -3.717 1.00 0.00 C ATOM 271 CG LYS A 17 -5.708 -2.436 -4.763 1.00 0.00 C ATOM 272 CD LYS A 17 -6.944 -1.588 -5.109 1.00 0.00 C ATOM 273 CE LYS A 17 -6.659 -0.196 -5.479 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.861 0.527 -5.929 1.00 0.00 N ATOM 0 H LYS A 17 -4.099 -0.416 -1.504 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.798 -2.820 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.038 -0.763 -3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.814 -1.976 -4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.117 -2.587 -5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.036 -3.420 -4.429 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.474 -2.066 -5.933 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.618 -1.590 -4.252 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.227 0.322 -4.623 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.912 -0.180 -6.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.606 1.504 -6.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.261 0.051 -6.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.566 0.538 -5.165 1.00 0.00 H new ATOM 288 N CYS A 18 -2.914 -2.891 -1.098 1.00 0.00 N ATOM 289 CA CYS A 18 -2.235 -3.846 -0.213 1.00 0.00 C ATOM 290 C CYS A 18 -3.317 -4.521 0.633 1.00 0.00 C ATOM 291 O CYS A 18 -3.442 -5.753 0.639 1.00 0.00 O ATOM 292 CB CYS A 18 -1.107 -3.210 0.532 1.00 0.00 C ATOM 293 SG CYS A 18 0.157 -4.433 1.078 1.00 0.00 S ATOM 0 H CYS A 18 -2.685 -1.916 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.722 -4.632 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.633 -2.461 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.501 -2.686 1.403 1.00 0.00 H new ATOM 298 N GLY A 19 -4.436 -3.760 0.817 1.00 0.00 N ATOM 299 CA GLY A 19 -5.636 -4.241 1.454 1.00 0.00 C ATOM 300 C GLY A 19 -5.592 -3.652 2.974 1.00 0.00 C ATOM 301 O GLY A 19 -5.148 -4.436 3.808 1.00 0.00 O ATOM 0 H GLY A 19 -4.500 -2.788 0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.525 -3.897 0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.669 -5.331 1.457 1.00 0.00 H new ATOM 305 N LYS A 20 -5.181 -2.319 2.975 1.00 0.00 N ATOM 306 CA LYS A 20 -3.960 -1.930 3.686 1.00 0.00 C ATOM 307 C LYS A 20 -3.642 -0.493 3.833 1.00 0.00 C ATOM 308 O LYS A 20 -4.239 0.207 4.718 1.00 0.00 O ATOM 309 CB LYS A 20 -2.830 -2.754 2.986 1.00 0.00 C ATOM 310 CG LYS A 20 -1.505 -2.723 3.624 1.00 0.00 C ATOM 311 CD LYS A 20 -1.208 -3.951 4.524 1.00 0.00 C ATOM 312 CE LYS A 20 -2.021 -3.968 5.746 1.00 0.00 C ATOM 313 NZ LYS A 20 -3.302 -4.651 5.620 1.00 0.00 N ATOM 0 H LYS A 20 -5.672 -1.558 2.507 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.092 -2.157 4.744 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.154 -3.793 2.923 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.725 -2.390 1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.741 -2.661 2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.424 -1.817 4.225 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.392 -4.864 3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.152 -3.951 4.795 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.447 -4.446 6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.203 -2.940 6.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.870 -4.484 6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.810 -4.285 4.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.141 -5.672 5.505 1.00 0.00 H new ATOM 327 N LYS A 21 -2.377 -0.067 3.530 1.00 0.00 N ATOM 328 CA LYS A 21 -1.547 0.816 4.255 1.00 0.00 C ATOM 329 C LYS A 21 -0.655 0.126 5.325 1.00 0.00 C ATOM 330 O LYS A 21 -1.002 -0.107 6.472 1.00 0.00 O ATOM 331 CB LYS A 21 -2.155 2.067 4.843 1.00 0.00 C ATOM 332 CG LYS A 21 -2.701 2.084 6.263 1.00 0.00 C ATOM 333 CD LYS A 21 -3.592 3.292 6.537 1.00 0.00 C ATOM 334 CE LYS A 21 -2.871 4.561 6.728 1.00 0.00 C ATOM 335 NZ LYS A 21 -3.779 5.700 6.913 1.00 0.00 N ATOM 0 H LYS A 21 -1.913 -0.392 2.682 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.935 1.170 3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.397 2.848 4.784 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.971 2.365 4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.269 1.171 6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.869 2.084 6.968 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.289 3.408 5.707 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.188 3.092 7.427 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.217 4.477 7.596 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.232 4.746 5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.726 6.325 6.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.753 5.353 7.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.502 6.230 7.764 1.00 0.00 H new HETATM 349 N NH2 A 22 0.629 0.061 4.935 1.00 0.00 N TER 352 NH2 A 22