USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 249 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 11 GLN : amide:sc= 0.466 K(o=0.9,f=-6.1!) USER MOD Set 1.2: A 15 LYS NZ :NH3+ -118:sc= 0.435 (180deg=0) USER MOD Set 2.1: A 3 MET CE :methyl -156:sc= -2.63 (180deg=-1.74) USER MOD Set 2.2: A 12 MET CE :methyl 143:sc= -3.98 (180deg=-2.62!) USER MOD Single : A 1 MET CE :methyl -166:sc= -0.0253 (180deg=-0.185) USER MOD Single : A 1 MET N :NH3+ 164:sc= 0 (180deg=-0.262) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0468) USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= -0.0222 (180deg=-0.219) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.92 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.550 -0.143 -0.378 1.00 61.14 N ATOM 2 CA MET A 1 2.439 0.135 -1.499 1.00 54.30 C ATOM 3 C MET A 1 3.600 -0.855 -1.530 1.00 10.41 C ATOM 4 O MET A 1 4.607 -0.668 -0.848 1.00 3.43 O ATOM 5 CB MET A 1 2.975 1.565 -1.410 1.00 20.22 C ATOM 6 CG MET A 1 3.458 1.948 -0.020 1.00 1.40 C ATOM 7 SD MET A 1 4.809 3.142 -0.058 1.00 51.55 S ATOM 8 CE MET A 1 6.164 2.103 -0.600 1.00 35.22 C ATOM 0 H1 MET A 1 0.935 0.679 -0.210 1.00 61.14 H new ATOM 0 H2 MET A 1 0.964 -0.974 -0.597 1.00 61.14 H new ATOM 0 H3 MET A 1 2.115 -0.333 0.474 1.00 61.14 H new ATOM 0 HA MET A 1 1.867 0.026 -2.420 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.797 1.681 -2.116 1.00 20.22 H new ATOM 0 HB3 MET A 1 2.191 2.258 -1.717 1.00 20.22 H new ATOM 0 HG2 MET A 1 2.626 2.365 0.547 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.785 1.051 0.506 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.108 2.622 -0.437 1.00 35.22 H new ATOM 0 HE2 MET A 1 6.158 1.172 -0.033 1.00 35.22 H new ATOM 0 HE3 MET A 1 6.051 1.881 -1.661 1.00 35.22 H new ATOM 18 N CYS A 2 3.453 -1.908 -2.328 1.00 65.22 N ATOM 19 CA CYS A 2 4.487 -2.928 -2.449 1.00 20.05 C ATOM 20 C CYS A 2 5.839 -2.296 -2.765 1.00 4.54 C ATOM 21 O CYS A 2 6.878 -2.761 -2.297 1.00 4.35 O ATOM 22 CB CYS A 2 4.115 -3.936 -3.537 1.00 63.23 C ATOM 23 SG CYS A 2 5.151 -5.434 -3.549 1.00 13.21 S ATOM 0 H CYS A 2 2.626 -2.077 -2.901 1.00 65.22 H new ATOM 0 HA CYS A 2 4.563 -3.448 -1.494 1.00 20.05 H new ATOM 0 HB2 CYS A 2 3.073 -4.229 -3.405 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.189 -3.449 -4.509 1.00 63.23 H new ATOM 28 N MET A 3 5.817 -1.232 -3.562 1.00 45.01 N ATOM 29 CA MET A 3 7.041 -0.536 -3.940 1.00 52.23 C ATOM 30 C MET A 3 6.730 0.864 -4.463 1.00 23.10 C ATOM 31 O MET A 3 5.637 1.139 -4.959 1.00 20.11 O ATOM 32 CB MET A 3 7.799 -1.332 -5.003 1.00 74.12 C ATOM 33 CG MET A 3 7.239 -1.163 -6.405 1.00 63.41 C ATOM 34 SD MET A 3 8.161 -2.100 -7.640 1.00 2.44 S ATOM 35 CE MET A 3 9.818 -1.483 -7.366 1.00 45.55 C ATOM 0 H MET A 3 4.966 -0.834 -3.958 1.00 45.01 H new ATOM 0 HA MET A 3 7.666 -0.444 -3.052 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.844 -1.024 -4.999 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.777 -2.389 -4.737 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.197 -1.482 -6.416 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.252 -0.106 -6.672 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.409 -1.613 -8.272 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.774 -0.424 -7.110 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.281 -2.035 -6.548 1.00 45.55 H new ATOM 45 N PRO A 4 7.713 1.770 -4.351 1.00 22.41 N ATOM 46 CA PRO A 4 7.568 3.156 -4.807 1.00 23.31 C ATOM 47 C PRO A 4 7.510 3.262 -6.326 1.00 1.05 C ATOM 48 O PRO A 4 8.372 2.735 -7.030 1.00 42.21 O ATOM 49 CB PRO A 4 8.828 3.840 -4.270 1.00 25.11 C ATOM 50 CG PRO A 4 9.826 2.742 -4.135 1.00 51.45 C ATOM 51 CD PRO A 4 9.042 1.512 -3.770 1.00 11.41 C ATOM 0 HA PRO A 4 6.640 3.606 -4.455 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.180 4.613 -4.953 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.638 4.323 -3.311 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.372 2.594 -5.067 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.563 2.977 -3.367 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.493 0.610 -4.184 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.989 1.375 -2.690 1.00 11.41 H new ATOM 59 N CYS A 5 6.487 3.948 -6.829 1.00 4.23 N ATOM 60 CA CYS A 5 6.316 4.124 -8.266 1.00 74.20 C ATOM 61 C CYS A 5 6.764 5.517 -8.699 1.00 64.10 C ATOM 62 O CYS A 5 7.022 6.386 -7.866 1.00 15.51 O ATOM 63 CB CYS A 5 4.855 3.900 -8.658 1.00 42.42 C ATOM 64 SG CYS A 5 4.635 3.044 -10.251 1.00 30.21 S ATOM 0 H CYS A 5 5.764 4.391 -6.261 1.00 4.23 H new ATOM 0 HA CYS A 5 6.938 3.387 -8.775 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.365 3.320 -7.876 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.350 4.865 -8.704 1.00 42.42 H new ATOM 69 N PHE A 6 6.851 5.724 -10.009 1.00 61.31 N ATOM 70 CA PHE A 6 7.267 7.010 -10.555 1.00 11.13 C ATOM 71 C PHE A 6 6.536 7.308 -11.861 1.00 22.31 C ATOM 72 O PHE A 6 6.297 6.413 -12.671 1.00 51.14 O ATOM 73 CB PHE A 6 8.778 7.024 -10.788 1.00 13.01 C ATOM 74 CG PHE A 6 9.580 7.148 -9.523 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.093 8.373 -9.130 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.819 6.038 -8.728 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.830 8.491 -7.966 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.555 6.150 -7.564 1.00 22.35 C ATOM 79 CZ PHE A 6 11.062 7.377 -7.183 1.00 34.35 C ATOM 0 H PHE A 6 6.639 5.017 -10.712 1.00 61.31 H new ATOM 0 HA PHE A 6 7.011 7.784 -9.831 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.066 6.108 -11.303 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.028 7.854 -11.450 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.915 9.246 -9.740 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.426 5.076 -9.021 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.223 9.452 -7.670 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.734 5.278 -6.952 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.639 7.465 -6.274 1.00 34.35 H new ATOM 89 N THR A 7 6.184 8.575 -12.059 1.00 52.30 N ATOM 90 CA THR A 7 5.480 8.993 -13.264 1.00 12.52 C ATOM 91 C THR A 7 6.457 9.300 -14.394 1.00 73.14 C ATOM 92 O THR A 7 6.177 9.028 -15.562 1.00 53.32 O ATOM 93 CB THR A 7 4.608 10.237 -13.003 1.00 60.31 C ATOM 94 OG1 THR A 7 5.440 11.364 -12.704 1.00 62.32 O ATOM 95 CG2 THR A 7 3.646 9.991 -11.852 1.00 21.32 C ATOM 0 H THR A 7 6.375 9.329 -11.399 1.00 52.30 H new ATOM 0 HA THR A 7 4.838 8.163 -13.558 1.00 12.52 H new ATOM 0 HB THR A 7 4.028 10.443 -13.903 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.879 12.151 -12.541 1.00 62.32 H new ATOM 0 HG21 THR A 7 3.041 10.883 -11.686 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.995 9.151 -12.095 1.00 21.32 H new ATOM 0 HG23 THR A 7 4.211 9.763 -10.948 1.00 21.32 H new ATOM 103 N THR A 8 7.606 9.866 -14.039 1.00 1.00 N ATOM 104 CA THR A 8 8.625 10.211 -15.024 1.00 60.33 C ATOM 105 C THR A 8 9.365 8.967 -15.505 1.00 53.42 C ATOM 106 O THR A 8 9.940 8.959 -16.593 1.00 64.45 O ATOM 107 CB THR A 8 9.645 11.212 -14.449 1.00 54.50 C ATOM 108 OG1 THR A 8 10.588 11.583 -15.460 1.00 44.03 O ATOM 109 CG2 THR A 8 10.378 10.614 -13.258 1.00 4.11 C ATOM 0 H THR A 8 7.855 10.095 -13.077 1.00 1.00 H new ATOM 0 HA THR A 8 8.110 10.673 -15.866 1.00 60.33 H new ATOM 0 HB THR A 8 9.104 12.097 -14.114 1.00 54.50 H new ATOM 0 HG1 THR A 8 11.233 12.221 -15.088 1.00 44.03 H new ATOM 0 HG21 THR A 8 11.093 11.339 -12.869 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.659 10.359 -12.479 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.908 9.714 -13.571 1.00 4.11 H new ATOM 117 N ASP A 9 9.346 7.920 -14.688 1.00 21.34 N ATOM 118 CA ASP A 9 10.014 6.670 -15.033 1.00 12.04 C ATOM 119 C ASP A 9 9.111 5.789 -15.890 1.00 61.42 C ATOM 120 O ASP A 9 7.942 5.579 -15.566 1.00 12.44 O ATOM 121 CB ASP A 9 10.425 5.920 -13.764 1.00 52.22 C ATOM 122 CG ASP A 9 11.393 6.714 -12.910 1.00 4.24 C ATOM 123 OD1 ASP A 9 12.495 6.199 -12.627 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.050 7.852 -12.524 1.00 44.10 O1- ATOM 0 H ASP A 9 8.876 7.912 -13.783 1.00 21.34 H new ATOM 0 HA ASP A 9 10.907 6.911 -15.609 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.535 5.687 -13.179 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.883 4.970 -14.039 1.00 52.22 H new ATOM 129 N HIS A 10 9.660 5.278 -16.986 1.00 43.01 N ATOM 130 CA HIS A 10 8.905 4.418 -17.892 1.00 62.24 C ATOM 131 C HIS A 10 9.117 2.947 -17.549 1.00 53.43 C ATOM 132 O HIS A 10 8.199 2.135 -17.663 1.00 31.54 O ATOM 133 CB HIS A 10 9.315 4.682 -19.341 1.00 31.21 C ATOM 134 CG HIS A 10 8.341 4.150 -20.345 1.00 13.22 C ATOM 135 ND1 HIS A 10 7.127 4.748 -20.607 1.00 61.15 N ATOM 136 CD2 HIS A 10 8.408 3.068 -21.157 1.00 41.34 C ATOM 137 CE1 HIS A 10 6.488 4.057 -21.534 1.00 72.53 C ATOM 138 NE2 HIS A 10 7.244 3.033 -21.885 1.00 64.11 N ATOM 0 H HIS A 10 10.626 5.444 -17.270 1.00 43.01 H new ATOM 0 HA HIS A 10 7.846 4.650 -17.775 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.426 5.756 -19.489 1.00 31.21 H new ATOM 0 HB3 HIS A 10 10.292 4.233 -19.521 1.00 31.21 H new ATOM 0 HD2 HIS A 10 9.225 2.364 -21.220 1.00 41.34 H new ATOM 0 HE1 HIS A 10 5.513 4.290 -21.936 1.00 72.53 H new ATOM 0 HE2 HIS A 10 7.003 2.330 -22.584 1.00 64.11 H new ATOM 146 N GLN A 11 10.333 2.612 -17.130 1.00 53.33 N ATOM 147 CA GLN A 11 10.665 1.238 -16.773 1.00 74.14 C ATOM 148 C GLN A 11 10.200 0.916 -15.356 1.00 32.21 C ATOM 149 O GLN A 11 10.131 -0.249 -14.965 1.00 21.34 O ATOM 150 CB GLN A 11 12.173 1.008 -16.891 1.00 43.54 C ATOM 151 CG GLN A 11 12.998 1.907 -15.987 1.00 43.54 C ATOM 152 CD GLN A 11 14.333 1.292 -15.613 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.565 0.934 -14.459 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.222 1.167 -16.592 1.00 34.11 N ATOM 0 H GLN A 11 11.104 3.272 -17.030 1.00 53.33 H new ATOM 0 HA GLN A 11 10.148 0.574 -17.466 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.393 -0.033 -16.653 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.477 1.170 -17.925 1.00 43.54 H new ATOM 0 HG2 GLN A 11 13.169 2.860 -16.487 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.433 2.120 -15.079 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.989 1.477 -17.535 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.138 0.761 -16.400 1.00 34.11 H new ATOM 163 N MET A 12 9.883 1.956 -14.592 1.00 45.43 N ATOM 164 CA MET A 12 9.423 1.783 -13.219 1.00 41.10 C ATOM 165 C MET A 12 8.096 1.032 -13.180 1.00 14.12 C ATOM 166 O MET A 12 7.882 0.176 -12.323 1.00 20.41 O ATOM 167 CB MET A 12 9.274 3.143 -12.534 1.00 13.42 C ATOM 168 CG MET A 12 8.782 3.049 -11.098 1.00 3.42 C ATOM 169 SD MET A 12 10.072 2.518 -9.955 1.00 34.23 S ATOM 170 CE MET A 12 9.427 0.932 -9.430 1.00 44.15 C ATOM 0 H MET A 12 9.936 2.927 -14.900 1.00 45.43 H new ATOM 0 HA MET A 12 10.168 1.194 -12.684 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.236 3.655 -12.547 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.579 3.756 -13.108 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.401 4.021 -10.784 1.00 3.42 H new ATOM 0 HG3 MET A 12 7.948 2.349 -11.049 1.00 3.42 H new ATOM 0 HE1 MET A 12 10.250 0.228 -9.306 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.902 1.048 -8.482 1.00 44.15 H new ATOM 0 HE3 MET A 12 8.736 0.553 -10.183 1.00 44.15 H new ATOM 180 N ALA A 13 7.209 1.361 -14.113 1.00 20.32 N ATOM 181 CA ALA A 13 5.904 0.716 -14.186 1.00 61.02 C ATOM 182 C ALA A 13 6.041 -0.803 -14.193 1.00 65.44 C ATOM 183 O ALA A 13 5.243 -1.510 -13.577 1.00 61.00 O ATOM 184 CB ALA A 13 5.151 1.185 -15.422 1.00 41.50 C ATOM 0 H ALA A 13 7.370 2.070 -14.828 1.00 20.32 H new ATOM 0 HA ALA A 13 5.337 0.999 -13.299 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.178 0.695 -15.463 1.00 41.50 H new ATOM 0 HB2 ALA A 13 5.011 2.265 -15.375 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.723 0.932 -16.315 1.00 41.50 H new ATOM 190 N ARG A 14 7.056 -1.297 -14.894 1.00 61.42 N ATOM 191 CA ARG A 14 7.296 -2.732 -14.982 1.00 4.12 C ATOM 192 C ARG A 14 7.414 -3.350 -13.592 1.00 73.12 C ATOM 193 O ARG A 14 6.684 -4.283 -13.251 1.00 51.32 O ATOM 194 CB ARG A 14 8.568 -3.010 -15.784 1.00 70.30 C ATOM 195 CG ARG A 14 8.311 -3.696 -17.115 1.00 3.53 C ATOM 196 CD ARG A 14 9.240 -3.172 -18.200 1.00 31.05 C ATOM 197 NE ARG A 14 9.659 -4.227 -19.118 1.00 71.02 N ATOM 198 CZ ARG A 14 10.577 -4.058 -20.063 1.00 73.14 C ATOM 199 NH1 ARG A 14 11.170 -2.882 -20.213 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 10.904 -5.067 -20.861 1.00 43.21 N ATOM 0 H ARG A 14 7.725 -0.725 -15.409 1.00 61.42 H new ATOM 0 HA ARG A 14 6.446 -3.186 -15.492 1.00 4.12 H new ATOM 0 HB2 ARG A 14 9.087 -2.068 -15.964 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.235 -3.632 -15.187 1.00 70.30 H new ATOM 0 HG2 ARG A 14 8.449 -4.771 -17.004 1.00 3.53 H new ATOM 0 HG3 ARG A 14 7.275 -3.537 -17.414 1.00 3.53 H new ATOM 0 HD2 ARG A 14 8.736 -2.384 -18.759 1.00 31.05 H new ATOM 0 HD3 ARG A 14 10.119 -2.723 -17.738 1.00 31.05 H new ATOM 0 HE ARG A 14 9.223 -5.145 -19.029 1.00 71.02 H new ATOM 0 HH11 ARG A 14 10.922 -2.104 -19.602 1.00 12.21 H new ATOM 0 HH12 ARG A 14 11.875 -2.755 -20.940 1.00 12.21 H new ATOM 0 HH21 ARG A 14 10.450 -5.974 -20.749 1.00 43.21 H new ATOM 0 HH22 ARG A 14 11.609 -4.936 -21.586 1.00 43.21 H new ATOM 214 N LYS A 15 8.335 -2.825 -12.792 1.00 53.05 N ATOM 215 CA LYS A 15 8.550 -3.323 -11.438 1.00 32.42 C ATOM 216 C LYS A 15 7.276 -3.201 -10.606 1.00 33.31 C ATOM 217 O LYS A 15 6.922 -4.113 -9.858 1.00 53.12 O ATOM 218 CB LYS A 15 9.688 -2.555 -10.764 1.00 1.14 C ATOM 219 CG LYS A 15 11.024 -2.704 -11.471 1.00 62.52 C ATOM 220 CD LYS A 15 12.059 -1.741 -10.915 1.00 62.43 C ATOM 221 CE LYS A 15 11.967 -0.377 -11.582 1.00 42.23 C ATOM 222 NZ LYS A 15 13.302 0.122 -12.014 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.946 -2.053 -13.058 1.00 53.05 H new ATOM 0 HA LYS A 15 8.821 -4.377 -11.504 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.426 -1.498 -10.720 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.790 -2.901 -9.736 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.382 -3.728 -11.362 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.894 -2.524 -12.538 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.915 -1.632 -9.840 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.057 -2.153 -11.063 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.306 -0.440 -12.446 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.520 0.336 -10.890 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.523 1.004 -11.509 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 14.026 -0.592 -11.797 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.290 0.303 -13.038 1.00 31.31 H new ATOM 236 N CYS A 16 6.592 -2.071 -10.743 1.00 3.31 N ATOM 237 CA CYS A 16 5.359 -1.829 -10.005 1.00 42.35 C ATOM 238 C CYS A 16 4.393 -3.000 -10.162 1.00 44.12 C ATOM 239 O CYS A 16 3.795 -3.459 -9.188 1.00 25.33 O ATOM 240 CB CYS A 16 4.694 -0.539 -10.489 1.00 33.01 C ATOM 241 SG CYS A 16 2.957 -0.358 -9.974 1.00 23.31 S ATOM 0 H CYS A 16 6.871 -1.307 -11.359 1.00 3.31 H new ATOM 0 HA CYS A 16 5.612 -1.726 -8.950 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.263 0.312 -10.115 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.745 -0.503 -11.577 1.00 33.01 H new ATOM 246 N ASP A 17 4.247 -3.479 -11.392 1.00 30.21 N ATOM 247 CA ASP A 17 3.356 -4.598 -11.677 1.00 74.33 C ATOM 248 C ASP A 17 3.930 -5.902 -11.132 1.00 20.44 C ATOM 249 O ASP A 17 3.193 -6.762 -10.650 1.00 54.11 O ATOM 250 CB ASP A 17 3.119 -4.719 -13.183 1.00 61.34 C ATOM 251 CG ASP A 17 2.784 -3.387 -13.825 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.190 -3.169 -14.986 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.114 -2.563 -13.167 1.00 73.12 O1- ATOM 0 H ASP A 17 4.734 -3.110 -12.208 1.00 30.21 H new ATOM 0 HA ASP A 17 2.404 -4.407 -11.183 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.009 -5.133 -13.656 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.306 -5.421 -13.365 1.00 61.34 H new ATOM 258 N ASP A 18 5.248 -6.041 -11.214 1.00 1.53 N ATOM 259 CA ASP A 18 5.923 -7.240 -10.730 1.00 43.23 C ATOM 260 C ASP A 18 5.719 -7.409 -9.228 1.00 73.15 C ATOM 261 O ASP A 18 5.325 -8.478 -8.760 1.00 70.42 O ATOM 262 CB ASP A 18 7.417 -7.177 -11.051 1.00 12.25 C ATOM 263 CG ASP A 18 8.079 -8.539 -10.994 1.00 72.42 C ATOM 264 OD1 ASP A 18 8.126 -9.130 -9.895 1.00 72.02 O ATOM 265 OD2 ASP A 18 8.552 -9.014 -12.048 1.00 1.52 O1- ATOM 0 H ASP A 18 5.871 -5.338 -11.611 1.00 1.53 H new ATOM 0 HA ASP A 18 5.488 -8.101 -11.237 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.554 -6.751 -12.045 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.909 -6.507 -10.346 1.00 12.25 H new ATOM 270 N CYS A 19 5.990 -6.348 -8.476 1.00 74.32 N ATOM 271 CA CYS A 19 5.838 -6.378 -7.027 1.00 61.35 C ATOM 272 C CYS A 19 4.435 -6.834 -6.635 1.00 64.12 C ATOM 273 O CYS A 19 4.252 -7.532 -5.638 1.00 71.41 O ATOM 274 CB CYS A 19 6.120 -4.995 -6.434 1.00 12.25 C ATOM 275 SG CYS A 19 6.732 -5.032 -4.719 1.00 61.50 S ATOM 0 H CYS A 19 6.316 -5.456 -8.847 1.00 74.32 H new ATOM 0 HA CYS A 19 6.558 -7.092 -6.627 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.854 -4.486 -7.059 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.205 -4.403 -6.469 1.00 12.25 H new ATOM 280 N CYS A 20 3.447 -6.434 -7.428 1.00 43.21 N ATOM 281 CA CYS A 20 2.060 -6.800 -7.167 1.00 13.54 C ATOM 282 C CYS A 20 1.846 -8.297 -7.369 1.00 3.21 C ATOM 283 O CYS A 20 0.962 -8.896 -6.759 1.00 31.20 O ATOM 284 CB CYS A 20 1.122 -6.010 -8.082 1.00 71.44 C ATOM 285 SG CYS A 20 1.136 -4.213 -7.790 1.00 62.14 S ATOM 0 H CYS A 20 3.581 -5.856 -8.257 1.00 43.21 H new ATOM 0 HA CYS A 20 1.834 -6.556 -6.129 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.398 -6.201 -9.119 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.106 -6.381 -7.949 1.00 71.44 H new ATOM 290 N GLY A 21 2.662 -8.895 -8.231 1.00 71.21 N ATOM 291 CA GLY A 21 2.545 -10.317 -8.499 1.00 63.31 C ATOM 292 C GLY A 21 3.330 -10.743 -9.725 1.00 31.25 C ATOM 293 O GLY A 21 4.296 -11.498 -9.620 1.00 4.44 O ATOM 0 H GLY A 21 3.402 -8.421 -8.749 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.898 -10.877 -7.633 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.494 -10.572 -8.637 1.00 63.31 H new ATOM 297 N GLY A 22 2.914 -10.257 -10.890 1.00 45.41 N ATOM 298 CA GLY A 22 3.594 -10.605 -12.124 1.00 34.14 C ATOM 299 C GLY A 22 3.496 -9.511 -13.168 1.00 73.32 C ATOM 300 O GLY A 22 3.180 -8.365 -12.850 1.00 61.24 O ATOM 0 H GLY A 22 2.118 -9.629 -11.002 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.644 -10.808 -11.912 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.166 -11.524 -12.524 1.00 34.14 H new ATOM 304 N LYS A 23 3.769 -9.864 -14.420 1.00 3.23 N ATOM 305 CA LYS A 23 3.710 -8.904 -15.516 1.00 20.35 C ATOM 306 C LYS A 23 2.265 -8.620 -15.914 1.00 22.43 C ATOM 307 O LYS A 23 1.547 -9.513 -16.361 1.00 2.32 O ATOM 308 CB LYS A 23 4.488 -9.431 -16.724 1.00 72.33 C ATOM 309 CG LYS A 23 4.868 -8.349 -17.720 1.00 64.12 C ATOM 310 CD LYS A 23 5.334 -8.944 -19.039 1.00 52.32 C ATOM 311 CE LYS A 23 6.069 -7.916 -19.886 1.00 45.02 C ATOM 312 NZ LYS A 23 5.218 -6.730 -20.181 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.033 -10.808 -14.701 1.00 3.23 H new ATOM 0 HA LYS A 23 4.164 -7.973 -15.176 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.394 -9.926 -16.375 1.00 72.33 H new ATOM 0 HB3 LYS A 23 3.888 -10.186 -17.231 1.00 72.33 H new ATOM 0 HG2 LYS A 23 4.012 -7.698 -17.896 1.00 64.12 H new ATOM 0 HG3 LYS A 23 5.659 -7.728 -17.300 1.00 64.12 H new ATOM 0 HD2 LYS A 23 5.990 -9.793 -18.845 1.00 52.32 H new ATOM 0 HD3 LYS A 23 4.475 -9.325 -19.591 1.00 52.32 H new ATOM 0 HE2 LYS A 23 6.971 -7.595 -19.366 1.00 45.02 H new ATOM 0 HE3 LYS A 23 6.387 -8.377 -20.821 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 5.702 -6.118 -20.868 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 4.309 -7.045 -20.577 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 5.048 -6.198 -19.304 1.00 51.44 H new ATOM 326 N GLY A 24 1.844 -7.369 -15.748 1.00 4.40 N ATOM 327 CA GLY A 24 0.488 -6.989 -16.094 1.00 75.05 C ATOM 328 C GLY A 24 -0.400 -6.833 -14.876 1.00 42.01 C ATOM 329 O GLY A 24 -1.438 -6.174 -14.937 1.00 52.53 O ATOM 0 H GLY A 24 2.420 -6.612 -15.379 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.507 -6.051 -16.648 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.061 -7.742 -16.757 1.00 75.05 H new ATOM 333 N ARG A 25 0.006 -7.442 -13.768 1.00 15.22 N ATOM 334 CA ARG A 25 -0.762 -7.370 -12.531 1.00 10.45 C ATOM 335 C ARG A 25 -0.357 -6.149 -11.710 1.00 52.41 C ATOM 336 O ARG A 25 0.800 -6.010 -11.315 1.00 73.24 O ATOM 337 CB ARG A 25 -0.561 -8.642 -11.706 1.00 71.43 C ATOM 338 CG ARG A 25 -0.575 -9.915 -12.536 1.00 22.35 C ATOM 339 CD ARG A 25 -1.192 -11.075 -11.769 1.00 4.34 C ATOM 340 NE ARG A 25 -0.819 -12.367 -12.337 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.409 -12.901 -13.401 1.00 43.12 C ATOM 342 NH1 ARG A 25 -2.395 -12.255 -14.009 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.015 -14.082 -13.858 1.00 50.14 N ATOM 0 H ARG A 25 0.863 -7.991 -13.701 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.816 -7.278 -12.792 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.389 -8.575 -11.176 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.344 -8.702 -10.950 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.137 -9.745 -13.455 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.443 -10.171 -12.828 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.873 -11.031 -10.728 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.278 -10.977 -11.774 1.00 4.34 H new ATOM 0 HE ARG A 25 -0.064 -12.889 -11.892 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.701 -11.347 -13.660 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -2.847 -12.666 -14.826 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -0.258 -14.582 -13.392 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -1.469 -14.490 -14.675 1.00 50.14 H new ATOM 357 N GLY A 26 -1.318 -5.266 -11.457 1.00 12.23 N ATOM 358 CA GLY A 26 -1.042 -4.068 -10.685 1.00 3.25 C ATOM 359 C GLY A 26 -1.231 -2.801 -11.495 1.00 24.32 C ATOM 360 O GLY A 26 -1.609 -2.853 -12.666 1.00 11.13 O ATOM 0 H GLY A 26 -2.283 -5.359 -11.773 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.698 -4.041 -9.815 1.00 3.25 H new ATOM 0 HA3 GLY A 26 -0.019 -4.108 -10.311 1.00 3.25 H new ATOM 364 N LYS A 27 -0.968 -1.658 -10.871 1.00 24.11 N ATOM 365 CA LYS A 27 -1.111 -0.370 -11.540 1.00 32.04 C ATOM 366 C LYS A 27 -0.257 0.694 -10.859 1.00 61.25 C ATOM 367 O LYS A 27 0.036 0.601 -9.667 1.00 41.23 O ATOM 368 CB LYS A 27 -2.578 0.065 -11.546 1.00 32.44 C ATOM 369 CG LYS A 27 -2.983 0.821 -12.799 1.00 22.41 C ATOM 370 CD LYS A 27 -4.375 0.426 -13.263 1.00 55.25 C ATOM 371 CE LYS A 27 -4.352 -0.870 -14.057 1.00 3.41 C ATOM 372 NZ LYS A 27 -3.722 -0.691 -15.394 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.654 -1.597 -9.902 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.768 -0.483 -12.568 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.210 -0.817 -11.444 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.765 0.694 -10.676 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.954 1.893 -12.604 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.264 0.622 -13.593 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -5.029 0.312 -12.398 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -4.794 1.223 -13.877 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -3.806 -1.629 -13.497 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -5.371 -1.237 -14.182 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -3.975 -1.492 -16.007 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -4.062 0.194 -15.822 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -2.688 -0.650 -15.288 1.00 54.24 H new ATOM 386 N CYS A 28 0.139 1.707 -11.623 1.00 33.30 N ATOM 387 CA CYS A 28 0.959 2.791 -11.093 1.00 64.20 C ATOM 388 C CYS A 28 0.128 4.056 -10.899 1.00 13.13 C ATOM 389 O CYS A 28 -0.272 4.704 -11.867 1.00 62.20 O ATOM 390 CB CYS A 28 2.132 3.077 -12.033 1.00 65.11 C ATOM 391 SG CYS A 28 3.385 4.200 -11.336 1.00 14.21 S ATOM 0 H CYS A 28 -0.095 1.800 -12.612 1.00 33.30 H new ATOM 0 HA CYS A 28 1.347 2.480 -10.123 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.611 2.134 -12.297 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.747 3.508 -12.957 1.00 65.11 H new ATOM 396 N TYR A 29 -0.128 4.401 -9.642 1.00 12.13 N ATOM 397 CA TYR A 29 -0.913 5.588 -9.320 1.00 54.10 C ATOM 398 C TYR A 29 -0.172 6.478 -8.326 1.00 74.01 C ATOM 399 O TYR A 29 -0.043 6.142 -7.150 1.00 21.41 O ATOM 400 CB TYR A 29 -2.273 5.185 -8.747 1.00 42.54 C ATOM 401 CG TYR A 29 -3.202 4.568 -9.767 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.594 3.240 -9.666 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.688 5.315 -10.834 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.443 2.671 -10.595 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.538 4.756 -11.767 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.912 3.434 -11.644 1.00 13.41 C ATOM 407 OH TYR A 29 -5.758 2.873 -12.574 1.00 30.43 O ATOM 0 H TYR A 29 0.196 3.876 -8.830 1.00 12.13 H new ATOM 0 HA TYR A 29 -1.067 6.152 -10.240 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.119 4.477 -7.933 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.752 6.065 -8.318 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.228 2.641 -8.846 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.396 6.350 -10.935 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.738 1.636 -10.501 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.908 5.351 -12.589 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.996 3.545 -13.247 1.00 30.43 H new ATOM 417 N GLY A 30 0.313 7.617 -8.811 1.00 73.23 N ATOM 418 CA GLY A 30 1.035 8.539 -7.953 1.00 75.55 C ATOM 419 C GLY A 30 2.447 8.074 -7.659 1.00 55.41 C ATOM 420 O GLY A 30 3.025 7.273 -8.395 1.00 44.54 O ATOM 0 H GLY A 30 0.219 7.918 -9.781 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.070 9.520 -8.427 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.492 8.658 -7.015 1.00 75.55 H new ATOM 424 N PRO A 31 3.026 8.583 -6.562 1.00 73.33 N ATOM 425 CA PRO A 31 4.386 8.228 -6.147 1.00 43.14 C ATOM 426 C PRO A 31 4.486 6.790 -5.654 1.00 12.34 C ATOM 427 O PRO A 31 5.573 6.213 -5.611 1.00 71.01 O ATOM 428 CB PRO A 31 4.676 9.207 -5.007 1.00 11.54 C ATOM 429 CG PRO A 31 3.335 9.566 -4.466 1.00 21.14 C ATOM 430 CD PRO A 31 2.395 9.541 -5.638 1.00 72.01 C ATOM 0 HA PRO A 31 5.094 8.293 -6.973 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.302 8.749 -4.241 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.207 10.088 -5.367 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.021 8.858 -3.699 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.353 10.552 -4.001 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.396 9.218 -5.345 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.291 10.527 -6.091 1.00 72.01 H new ATOM 438 N GLN A 32 3.347 6.216 -5.281 1.00 24.42 N ATOM 439 CA GLN A 32 3.307 4.845 -4.790 1.00 72.22 C ATOM 440 C GLN A 32 2.617 3.926 -5.792 1.00 34.31 C ATOM 441 O GLN A 32 1.748 4.358 -6.550 1.00 54.23 O ATOM 442 CB GLN A 32 2.585 4.784 -3.442 1.00 24.33 C ATOM 443 CG GLN A 32 3.250 5.614 -2.357 1.00 54.33 C ATOM 444 CD GLN A 32 2.314 5.930 -1.208 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.850 4.892 -0.520 1.00 63.11 O flip ATOM 446 NE2 GLN A 32 2.010 7.093 -0.939 1.00 54.22 N flip ATOM 0 H GLN A 32 2.439 6.680 -5.310 1.00 24.42 H new ATOM 0 HA GLN A 32 4.334 4.503 -4.660 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.559 5.128 -3.573 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.534 3.746 -3.113 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.119 5.078 -1.976 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.615 6.545 -2.790 1.00 54.33 H new ATOM 0 HE21 GLN A 32 2.389 7.861 -1.493 1.00 54.22 H new ATOM 0 HE22 GLN A 32 1.379 7.288 -0.162 1.00 54.22 H new ATOM 455 N CYS A 33 3.008 2.656 -5.792 1.00 31.22 N ATOM 456 CA CYS A 33 2.429 1.676 -6.702 1.00 4.23 C ATOM 457 C CYS A 33 1.227 0.986 -6.064 1.00 42.43 C ATOM 458 O CYS A 33 1.354 0.316 -5.038 1.00 3.41 O ATOM 459 CB CYS A 33 3.477 0.635 -7.099 1.00 45.11 C ATOM 460 SG CYS A 33 2.805 -0.778 -8.033 1.00 44.02 S ATOM 0 H CYS A 33 3.725 2.281 -5.171 1.00 31.22 H new ATOM 0 HA CYS A 33 2.093 2.201 -7.596 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.247 1.120 -7.699 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.963 0.263 -6.197 1.00 45.11 H new ATOM 465 N LEU A 34 0.061 1.153 -6.677 1.00 13.22 N ATOM 466 CA LEU A 34 -1.165 0.547 -6.171 1.00 63.23 C ATOM 467 C LEU A 34 -1.559 -0.666 -7.007 1.00 51.42 C ATOM 468 O LEU A 34 -1.763 -0.560 -8.217 1.00 24.01 O ATOM 469 CB LEU A 34 -2.302 1.570 -6.169 1.00 32.10 C ATOM 470 CG LEU A 34 -1.943 2.971 -5.671 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.173 3.864 -5.657 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.316 2.901 -4.286 1.00 70.22 C ATOM 0 H LEU A 34 -0.061 1.704 -7.527 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.981 0.217 -5.149 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.689 1.655 -7.184 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.112 1.183 -5.550 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.214 3.403 -6.356 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.898 4.856 -5.300 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.578 3.941 -6.666 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.926 3.436 -4.995 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -1.067 3.907 -3.948 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -2.022 2.448 -3.590 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.409 2.297 -4.327 1.00 70.22 H new ATOM 484 N CYS A 35 -1.667 -1.819 -6.354 1.00 55.40 N ATOM 485 CA CYS A 35 -2.038 -3.052 -7.037 1.00 1.13 C ATOM 486 C CYS A 35 -3.555 -3.185 -7.133 1.00 11.13 C ATOM 487 O CYS A 35 -4.264 -3.065 -6.134 1.00 45.25 O ATOM 488 CB CYS A 35 -1.456 -4.261 -6.302 1.00 3.52 C ATOM 489 SG CYS A 35 0.318 -4.111 -5.914 1.00 24.35 S ATOM 0 H CYS A 35 -1.503 -1.924 -5.353 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.629 -3.016 -8.047 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.009 -4.410 -5.374 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.610 -5.152 -6.911 1.00 3.52 H new ATOM 494 N ARG A 36 -4.046 -3.434 -8.343 1.00 44.14 N ATOM 495 CA ARG A 36 -5.479 -3.582 -8.571 1.00 13.02 C ATOM 496 C ARG A 36 -6.080 -4.602 -7.609 1.00 4.24 C ATOM 497 O ARG A 36 -7.300 -4.724 -7.500 1.00 54.12 O ATOM 498 CB ARG A 36 -5.746 -4.008 -10.016 1.00 3.14 C ATOM 499 CG ARG A 36 -4.915 -5.200 -10.463 1.00 65.30 C ATOM 500 CD ARG A 36 -5.789 -6.306 -11.032 1.00 44.00 C ATOM 501 NE ARG A 36 -6.625 -5.831 -12.131 1.00 13.52 N ATOM 502 CZ ARG A 36 -7.698 -6.479 -12.571 1.00 42.43 C ATOM 503 NH1 ARG A 36 -8.064 -7.622 -12.007 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -8.409 -5.983 -13.575 1.00 4.52 N ATOM 0 H ARG A 36 -3.473 -3.537 -9.180 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.952 -2.616 -8.391 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.803 -4.251 -10.125 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -5.543 -3.166 -10.678 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.194 -4.881 -11.216 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.344 -5.584 -9.618 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -5.158 -7.122 -11.383 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -6.423 -6.710 -10.242 1.00 44.00 H new ATOM 0 HE ARG A 36 -6.371 -4.954 -12.586 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -7.521 -8.006 -11.233 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -8.888 -8.117 -12.347 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -8.132 -5.103 -14.010 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -9.233 -6.482 -13.912 1.00 4.52 H new TER 518 ARG A 36