USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 163 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 Set 1.1: A 12 HIS : no HD1:sc= -6.08! C(o=-6.6!,f=-4.4!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -145:sc= -0.569 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -5.74! C(o=-5.7!,f=-15!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 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+ -165:sc= -1.21 (180deg=-1.98) USER MOD Single : A 21 LYS NZ :NH3+ 168:sc= 0.248 (180deg=0.0512) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 2.607 1.520 -7.233 1.00 0.00 N ATOM 33 CA CYS A 3 2.146 0.763 -6.044 1.00 0.00 C ATOM 34 C CYS A 3 3.218 -0.285 -5.668 1.00 0.00 C ATOM 35 O CYS A 3 3.110 -1.433 -6.128 1.00 0.00 O ATOM 36 CB CYS A 3 0.752 0.253 -6.231 1.00 0.00 C ATOM 37 SG CYS A 3 0.070 -1.025 -5.118 1.00 0.00 S ATOM 0 HA CYS A 3 2.053 1.411 -5.173 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.086 1.114 -6.177 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.687 -0.138 -7.246 1.00 0.00 H new ATOM 42 N ASN A 4 3.659 -0.102 -4.404 1.00 0.00 N ATOM 43 CA ASN A 4 4.393 -1.131 -3.689 1.00 0.00 C ATOM 44 C ASN A 4 3.705 -1.461 -2.360 1.00 0.00 C ATOM 45 O ASN A 4 4.119 -0.992 -1.300 1.00 0.00 O ATOM 46 CB ASN A 4 5.856 -0.697 -3.474 1.00 0.00 C ATOM 47 CG ASN A 4 6.815 -1.861 -3.532 1.00 0.00 C ATOM 48 OD1 ASN A 4 7.795 -1.944 -2.773 1.00 0.00 O ATOM 49 ND2 ASN A 4 6.496 -2.839 -4.390 1.00 0.00 N ATOM 0 H ASN A 4 3.512 0.755 -3.870 1.00 0.00 H new ATOM 0 HA ASN A 4 4.399 -2.039 -4.292 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.131 0.035 -4.234 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.947 -0.202 -2.507 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.065 -3.684 -4.434 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.684 -2.738 -4.999 1.00 0.00 H new ATOM 56 N CYS A 5 2.950 -2.567 -2.400 1.00 0.00 N ATOM 57 CA CYS A 5 2.520 -3.255 -1.184 1.00 0.00 C ATOM 58 C CYS A 5 3.734 -3.784 -0.428 1.00 0.00 C ATOM 59 O CYS A 5 3.674 -3.941 0.806 1.00 0.00 O ATOM 60 CB CYS A 5 1.369 -4.152 -1.372 1.00 0.00 C ATOM 61 SG CYS A 5 0.761 -5.153 0.043 1.00 0.00 S ATOM 0 H CYS A 5 2.626 -3.002 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 5 2.066 -2.538 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.535 -3.544 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.622 -4.843 -2.176 1.00 0.00 H new ATOM 66 N ASN A 6 4.912 -3.550 -1.013 1.00 0.00 N ATOM 67 CA ASN A 6 6.139 -4.116 -0.466 1.00 0.00 C ATOM 68 C ASN A 6 7.041 -3.049 0.118 1.00 0.00 C ATOM 69 O ASN A 6 8.055 -3.358 0.756 1.00 0.00 O ATOM 70 CB ASN A 6 6.799 -4.969 -1.570 1.00 0.00 C ATOM 71 CG ASN A 6 7.269 -6.315 -1.077 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.391 -6.451 -0.562 1.00 0.00 O ATOM 73 ND2 ASN A 6 6.353 -7.291 -1.058 1.00 0.00 N ATOM 0 H ASN A 6 5.038 -2.982 -1.851 1.00 0.00 H new ATOM 0 HA ASN A 6 5.921 -4.766 0.382 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.087 -5.115 -2.382 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.647 -4.424 -1.984 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.567 -8.182 -0.610 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.441 -7.143 -1.491 1.00 0.00 H new ATOM 80 N ARG A 7 6.848 -1.812 -0.360 1.00 0.00 N ATOM 81 CA ARG A 7 7.652 -0.696 0.134 1.00 0.00 C ATOM 82 C ARG A 7 7.014 -0.169 1.436 1.00 0.00 C ATOM 83 O ARG A 7 5.957 -0.683 1.836 1.00 0.00 O ATOM 84 CB ARG A 7 7.809 0.422 -0.881 1.00 0.00 C ATOM 85 CG ARG A 7 9.227 0.983 -1.005 1.00 0.00 C ATOM 86 CD ARG A 7 10.173 -0.063 -1.497 1.00 0.00 C ATOM 87 NE ARG A 7 10.100 -0.232 -2.943 1.00 0.00 N ATOM 88 CZ ARG A 7 10.422 -1.380 -3.552 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.453 -2.527 -2.874 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.409 -1.423 -4.887 1.00 0.00 N ATOM 0 H ARG A 7 6.159 -1.566 -1.071 1.00 0.00 H new ATOM 0 HA ARG A 7 8.660 -1.064 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.492 0.054 -1.857 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.134 1.235 -0.612 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.228 1.831 -1.690 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.561 1.355 -0.036 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.191 0.208 -1.215 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.949 -1.012 -1.010 1.00 0.00 H new ATOM 0 HE ARG A 7 9.791 0.555 -3.513 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.230 -2.537 -1.879 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.700 -3.394 -3.350 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.157 -0.592 -5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.651 -2.287 -5.372 1.00 0.00 H new ATOM 104 N ILE A 8 7.877 0.389 2.292 1.00 0.00 N ATOM 105 CA ILE A 8 7.717 0.303 3.740 1.00 0.00 C ATOM 106 C ILE A 8 6.613 1.237 4.219 1.00 0.00 C ATOM 107 O ILE A 8 5.981 0.982 5.253 1.00 0.00 O ATOM 108 CB ILE A 8 9.084 0.541 4.470 1.00 0.00 C ATOM 109 CG1 ILE A 8 9.817 1.754 3.848 1.00 0.00 C ATOM 110 CG2 ILE A 8 8.947 0.668 6.005 1.00 0.00 C ATOM 111 CD1 ILE A 8 9.000 3.068 3.835 1.00 0.00 C ATOM 0 H ILE A 8 8.703 0.911 1.997 1.00 0.00 H new ATOM 0 HA ILE A 8 7.402 -0.708 4.000 1.00 0.00 H new ATOM 0 HB ILE A 8 9.692 -0.350 4.314 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.742 1.923 4.399 1.00 0.00 H new ATOM 0 HG13 ILE A 8 10.096 1.506 2.824 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.930 0.831 6.446 1.00 0.00 H new ATOM 0 HG22 ILE A 8 8.298 1.510 6.244 1.00 0.00 H new ATOM 0 HG23 ILE A 8 8.516 -0.248 6.409 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.594 3.861 3.381 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.087 2.923 3.258 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.743 3.347 4.857 1.00 0.00 H new ATOM 123 N ILE A 9 6.185 2.120 3.328 1.00 0.00 N ATOM 124 CA ILE A 9 4.944 2.867 3.503 1.00 0.00 C ATOM 125 C ILE A 9 4.197 2.918 2.172 1.00 0.00 C ATOM 126 O ILE A 9 4.791 3.151 1.122 1.00 0.00 O ATOM 127 CB ILE A 9 5.274 4.323 4.009 1.00 0.00 C ATOM 128 CG1 ILE A 9 5.984 4.247 5.383 1.00 0.00 C ATOM 129 CG2 ILE A 9 6.100 5.127 2.977 1.00 0.00 C ATOM 130 CD1 ILE A 9 5.030 4.323 6.600 1.00 0.00 C ATOM 0 H ILE A 9 6.685 2.339 2.466 1.00 0.00 H new ATOM 0 HA ILE A 9 4.313 2.375 4.244 1.00 0.00 H new ATOM 0 HB ILE A 9 4.336 4.866 4.130 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.548 3.316 5.436 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.706 5.061 5.451 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.303 6.123 3.370 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.042 4.614 2.786 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.538 5.211 2.047 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.610 4.263 7.521 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.484 5.266 6.576 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.324 3.494 6.561 1.00 0.00 H new ATOM 142 N ILE A 10 2.875 2.882 2.276 1.00 0.00 N ATOM 143 CA ILE A 10 2.052 2.681 1.043 1.00 0.00 C ATOM 144 C ILE A 10 1.525 4.012 0.610 1.00 0.00 C ATOM 145 O ILE A 10 1.383 4.920 1.481 1.00 0.00 O ATOM 146 CB ILE A 10 1.376 1.347 1.075 1.00 0.00 C ATOM 147 CG1 ILE A 10 -0.025 0.860 1.434 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.698 0.554 -0.271 1.00 0.00 C ATOM 149 CD1 ILE A 10 -0.133 -0.698 1.682 1.00 0.00 C ATOM 0 H ILE A 10 2.350 2.982 3.145 1.00 0.00 H new ATOM 0 HA ILE A 10 2.495 2.450 0.074 1.00 0.00 H new ATOM 0 HB ILE A 10 1.795 1.227 2.074 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.359 1.382 2.331 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.709 1.136 0.631 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.205 -0.418 -0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.334 1.125 -1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.775 0.413 -0.361 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.162 -0.956 1.931 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.167 -1.232 0.780 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.522 -0.982 2.506 1.00 0.00 H new ATOM 161 N PRO A 11 1.820 4.428 -0.661 1.00 0.00 N ATOM 162 CA PRO A 11 0.989 5.555 -1.163 1.00 0.00 C ATOM 163 C PRO A 11 -0.448 5.022 -1.350 1.00 0.00 C ATOM 164 O PRO A 11 -0.587 3.761 -1.395 1.00 0.00 O ATOM 165 CB PRO A 11 1.881 5.826 -2.384 1.00 0.00 C ATOM 166 CG PRO A 11 2.013 4.395 -2.913 1.00 0.00 C ATOM 167 CD PRO A 11 2.369 3.562 -1.700 1.00 0.00 C ATOM 0 HA PRO A 11 0.784 6.463 -0.596 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.415 6.499 -3.104 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.842 6.264 -2.114 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.082 4.054 -3.367 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.785 4.327 -3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.905 2.576 -1.715 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.443 3.407 -1.596 1.00 0.00 H new ATOM 175 N HIS A 12 -1.405 5.778 -0.845 1.00 0.00 N ATOM 176 CA HIS A 12 -2.586 5.173 -0.141 1.00 0.00 C ATOM 177 C HIS A 12 -3.675 4.805 -1.125 1.00 0.00 C ATOM 178 O HIS A 12 -4.559 3.945 -0.801 1.00 0.00 O ATOM 179 CB HIS A 12 -2.981 6.035 1.019 1.00 0.00 C ATOM 180 CG HIS A 12 -4.376 5.959 1.548 1.00 0.00 C ATOM 181 ND1 HIS A 12 -5.499 5.973 0.742 1.00 0.00 N ATOM 182 CD2 HIS A 12 -4.839 6.482 2.752 1.00 0.00 C ATOM 183 CE1 HIS A 12 -6.574 6.007 1.518 1.00 0.00 C ATOM 184 NE2 HIS A 12 -6.191 6.206 2.760 1.00 0.00 N ATOM 0 H HIS A 12 -1.415 6.797 -0.893 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.329 4.214 0.309 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.306 5.804 1.843 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.795 7.071 0.735 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.266 6.992 3.513 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.595 5.891 1.185 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.789 6.164 3.585 1.00 0.00 H new ATOM 193 N MET A 13 -3.291 4.855 -2.421 1.00 0.00 N ATOM 194 CA MET A 13 -3.851 4.006 -3.449 1.00 0.00 C ATOM 195 C MET A 13 -3.431 2.549 -3.240 1.00 0.00 C ATOM 196 O MET A 13 -4.267 1.724 -2.798 1.00 0.00 O ATOM 197 CB MET A 13 -3.625 4.501 -4.859 1.00 0.00 C ATOM 198 CG MET A 13 -2.473 5.426 -5.033 1.00 0.00 C ATOM 199 SD MET A 13 -3.008 7.157 -4.781 1.00 0.00 S ATOM 200 CE MET A 13 -1.528 8.023 -5.344 1.00 0.00 C ATOM 0 H MET A 13 -2.577 5.497 -2.766 1.00 0.00 H new ATOM 0 HA MET A 13 -4.934 4.056 -3.335 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.478 3.639 -5.510 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.529 5.006 -5.198 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.685 5.174 -4.323 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.052 5.310 -6.032 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.681 9.099 -5.258 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.678 7.727 -4.730 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.330 7.767 -6.385 1.00 0.00 H new ATOM 210 N CYS A 14 -2.122 2.359 -3.042 1.00 0.00 N ATOM 211 CA CYS A 14 -1.587 1.045 -2.730 1.00 0.00 C ATOM 212 C CYS A 14 -2.115 0.570 -1.368 1.00 0.00 C ATOM 213 O CYS A 14 -1.977 -0.596 -0.988 1.00 0.00 O ATOM 214 CB CYS A 14 -0.051 1.030 -2.738 1.00 0.00 C ATOM 215 SG CYS A 14 0.634 -0.602 -3.211 1.00 0.00 S ATOM 0 H CYS A 14 -1.423 3.100 -3.094 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.923 0.361 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.313 1.788 -3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.317 1.301 -1.748 1.00 0.00 H new ATOM 220 N TRP A 15 -2.463 1.567 -0.538 1.00 0.00 N ATOM 221 CA TRP A 15 -2.900 1.315 0.831 1.00 0.00 C ATOM 222 C TRP A 15 -4.220 0.443 0.747 1.00 0.00 C ATOM 223 O TRP A 15 -4.176 -0.770 0.875 1.00 0.00 O ATOM 224 CB TRP A 15 -3.248 2.526 1.611 1.00 0.00 C ATOM 225 CG TRP A 15 -2.269 3.096 2.622 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.028 3.630 2.241 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.688 3.922 3.735 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.535 4.383 3.285 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.562 4.666 4.139 1.00 0.00 C ATOM 230 CE3 TRP A 15 -3.911 4.148 4.370 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.564 5.446 5.297 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -3.888 4.823 5.579 1.00 0.00 C ATOM 233 CH2 TRP A 15 -2.760 5.528 5.993 1.00 0.00 C ATOM 0 H TRP A 15 -2.448 2.553 -0.798 1.00 0.00 H new ATOM 0 HA TRP A 15 -2.062 0.836 1.338 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.470 3.318 0.895 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -4.174 2.311 2.145 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.541 3.477 1.289 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.434 4.679 3.400 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.840 3.809 3.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.676 5.961 5.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.762 4.802 6.213 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.818 6.151 6.873 1.00 0.00 H new ATOM 244 N LYS A 16 -5.197 1.142 0.166 1.00 0.00 N ATOM 245 CA LYS A 16 -6.463 0.519 -0.068 1.00 0.00 C ATOM 246 C LYS A 16 -6.345 -0.768 -0.879 1.00 0.00 C ATOM 247 O LYS A 16 -6.394 -1.766 -0.015 1.00 0.00 O ATOM 248 CB LYS A 16 -7.509 1.425 -0.651 1.00 0.00 C ATOM 249 CG LYS A 16 -7.626 2.817 -0.026 1.00 0.00 C ATOM 250 CD LYS A 16 -7.717 3.936 -1.050 1.00 0.00 C ATOM 251 CE LYS A 16 -8.695 4.994 -0.742 1.00 0.00 C ATOM 252 NZ LYS A 16 -8.192 6.336 -1.064 1.00 0.00 N ATOM 0 H LYS A 16 -5.123 2.113 -0.138 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.814 0.261 0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.304 1.544 -1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.476 0.930 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.509 2.847 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.763 2.992 0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.733 4.393 -1.153 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.969 3.501 -2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.613 4.810 -1.301 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.952 4.950 0.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.552 7.018 -0.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.152 6.332 -1.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.515 6.609 -2.014 1.00 0.00 H new ATOM 266 N LYS A 17 -5.088 -0.897 -1.531 1.00 0.00 N ATOM 267 CA LYS A 17 -5.167 -2.054 -2.482 1.00 0.00 C ATOM 268 C LYS A 17 -4.042 -3.097 -2.392 1.00 0.00 C ATOM 269 O LYS A 17 -4.394 -4.306 -2.670 1.00 0.00 O ATOM 270 CB LYS A 17 -5.134 -1.448 -3.834 1.00 0.00 C ATOM 271 CG LYS A 17 -6.021 -1.822 -4.956 1.00 0.00 C ATOM 272 CD LYS A 17 -6.559 -0.614 -5.748 1.00 0.00 C ATOM 273 CE LYS A 17 -7.288 0.378 -4.952 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.145 1.745 -5.477 1.00 0.00 N ATOM 0 H LYS A 17 -4.229 -0.354 -1.439 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.069 -2.615 -2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.276 -0.378 -3.685 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.116 -1.587 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.476 -2.478 -5.635 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.863 -2.395 -4.567 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.721 -0.119 -6.238 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.218 -0.980 -6.535 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.345 0.112 -4.927 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.927 0.349 -3.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.680 2.405 -4.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.140 2.014 -5.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.514 1.784 -6.449 1.00 0.00 H new ATOM 288 N CYS A 18 -3.092 -2.917 -1.550 1.00 0.00 N ATOM 289 CA CYS A 18 -2.572 -3.912 -0.583 1.00 0.00 C ATOM 290 C CYS A 18 -3.715 -4.555 0.165 1.00 0.00 C ATOM 291 O CYS A 18 -3.867 -5.773 0.214 1.00 0.00 O ATOM 292 CB CYS A 18 -1.622 -3.109 0.312 1.00 0.00 C ATOM 293 SG CYS A 18 -0.409 -4.012 1.234 1.00 0.00 S ATOM 0 H CYS A 18 -2.601 -2.025 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.043 -4.746 -1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.099 -2.387 -0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.226 -2.539 1.018 1.00 0.00 H new ATOM 298 N GLY A 19 -4.782 -3.727 0.407 1.00 0.00 N ATOM 299 CA GLY A 19 -5.903 -4.180 1.208 1.00 0.00 C ATOM 300 C GLY A 19 -5.754 -3.653 2.684 1.00 0.00 C ATOM 301 O GLY A 19 -5.538 -4.418 3.595 1.00 0.00 O ATOM 0 H GLY A 19 -4.863 -2.772 0.057 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.838 -3.821 0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.948 -5.269 1.204 1.00 0.00 H new ATOM 305 N LYS A 20 -5.369 -2.316 2.764 1.00 0.00 N ATOM 306 CA LYS A 20 -4.185 -1.966 3.531 1.00 0.00 C ATOM 307 C LYS A 20 -3.900 -0.552 3.849 1.00 0.00 C ATOM 308 O LYS A 20 -4.479 -0.026 4.866 1.00 0.00 O ATOM 309 CB LYS A 20 -3.001 -2.730 2.921 1.00 0.00 C ATOM 310 CG LYS A 20 -2.714 -4.043 3.641 1.00 0.00 C ATOM 311 CD LYS A 20 -1.438 -3.879 4.501 1.00 0.00 C ATOM 312 CE LYS A 20 -1.703 -3.869 5.944 1.00 0.00 C ATOM 313 NZ LYS A 20 -2.877 -3.060 6.299 1.00 0.00 N ATOM 0 H LYS A 20 -5.855 -1.536 2.321 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.400 -2.281 4.552 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.208 -2.934 1.871 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.112 -2.100 2.954 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.559 -4.319 4.271 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.579 -4.847 2.918 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.748 -4.691 4.272 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.940 -2.950 4.224 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.854 -4.892 6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.829 -3.482 6.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.875 -2.876 7.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.845 -2.157 5.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.744 -3.574 6.042 1.00 0.00 H new ATOM 327 N LYS A 21 -2.646 -0.066 3.604 1.00 0.00 N ATOM 328 CA LYS A 21 -1.744 0.633 4.438 1.00 0.00 C ATOM 329 C LYS A 21 -0.631 -0.347 5.013 1.00 0.00 C ATOM 330 O LYS A 21 -0.851 -0.914 6.089 1.00 0.00 O ATOM 331 CB LYS A 21 -2.260 1.442 5.572 1.00 0.00 C ATOM 332 CG LYS A 21 -1.312 2.270 6.425 1.00 0.00 C ATOM 333 CD LYS A 21 -1.999 2.770 7.698 1.00 0.00 C ATOM 334 CE LYS A 21 -1.488 4.025 8.255 1.00 0.00 C ATOM 335 NZ LYS A 21 -2.556 4.839 8.867 1.00 0.00 N ATOM 0 H LYS A 21 -2.234 -0.198 2.680 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.369 1.377 3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.007 2.125 5.166 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.783 0.760 6.242 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.442 1.670 6.691 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.949 3.120 5.848 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.061 2.895 7.488 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.914 1.996 8.461 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.727 3.805 9.004 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.002 4.600 7.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.131 5.609 9.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.157 5.241 8.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.133 4.241 9.492 1.00 0.00 H new