USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 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 X(o=0,f=-0.37) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 3 MET CE :methyl -149:sc= -2.93 (180deg=-2.17) USER MOD Set 2.2: A 12 MET CE :methyl 143:sc= -3.84 (180deg=-2.88!) USER MOD Set 3.1: A 1 MET CE :methyl -164:sc= -3.16 (180deg=-0.0147) USER MOD Set 3.2: A 32 GLN : amide:sc= -3.68 K(o=-6.8,f=-12!) USER MOD Single : A 1 MET N :NH3+ 135:sc= -0.146 (180deg=-0.927) 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+ -150:sc= -0.359 (180deg=-1.35) USER MOD Single : A 27 LYS NZ :NH3+ 157:sc=-0.00716 (180deg=-0.611) USER MOD Single : A 29 TYR OH : rot 180:sc= -1 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.368 0.070 0.147 1.00 61.14 N ATOM 2 CA MET A 1 2.103 0.059 -1.112 1.00 54.30 C ATOM 3 C MET A 1 3.160 -1.042 -1.114 1.00 10.41 C ATOM 4 O MET A 1 3.821 -1.284 -0.103 1.00 3.43 O ATOM 5 CB MET A 1 2.764 1.417 -1.354 1.00 20.22 C ATOM 6 CG MET A 1 3.727 1.829 -0.252 1.00 1.40 C ATOM 7 SD MET A 1 5.424 1.321 -0.588 1.00 51.55 S ATOM 8 CE MET A 1 6.012 2.714 -1.547 1.00 35.22 C ATOM 0 H1 MET A 1 1.274 1.049 0.486 1.00 61.14 H new ATOM 0 H2 MET A 1 0.422 -0.338 0.001 1.00 61.14 H new ATOM 0 H3 MET A 1 1.882 -0.493 0.854 1.00 61.14 H new ATOM 0 HA MET A 1 1.394 -0.140 -1.916 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.301 1.387 -2.302 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.989 2.177 -1.451 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.693 2.912 -0.131 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.401 1.392 0.692 1.00 1.40 H new ATOM 0 HE1 MET A 1 6.930 2.437 -2.065 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.255 2.998 -2.278 1.00 35.22 H new ATOM 0 HE3 MET A 1 6.210 3.555 -0.883 1.00 35.22 H new ATOM 18 N CYS A 2 3.314 -1.706 -2.254 1.00 65.22 N ATOM 19 CA CYS A 2 4.289 -2.782 -2.388 1.00 20.05 C ATOM 20 C CYS A 2 5.673 -2.224 -2.708 1.00 4.54 C ATOM 21 O CYS A 2 6.687 -2.757 -2.258 1.00 4.35 O ATOM 22 CB CYS A 2 3.855 -3.759 -3.482 1.00 63.23 C ATOM 23 SG CYS A 2 4.783 -5.326 -3.490 1.00 13.21 S ATOM 0 H CYS A 2 2.776 -1.518 -3.100 1.00 65.22 H new ATOM 0 HA CYS A 2 4.341 -3.313 -1.437 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.794 -3.978 -3.359 1.00 63.23 H new ATOM 0 HB3 CYS A 2 3.970 -3.276 -4.452 1.00 63.23 H new ATOM 28 N MET A 3 5.706 -1.148 -3.487 1.00 45.01 N ATOM 29 CA MET A 3 6.965 -0.517 -3.866 1.00 52.23 C ATOM 30 C MET A 3 6.728 0.891 -4.399 1.00 23.10 C ATOM 31 O MET A 3 5.652 1.219 -4.903 1.00 20.11 O ATOM 32 CB MET A 3 7.684 -1.360 -4.920 1.00 74.12 C ATOM 33 CG MET A 3 7.114 -1.201 -6.320 1.00 63.41 C ATOM 34 SD MET A 3 8.024 -2.151 -7.553 1.00 2.44 S ATOM 35 CE MET A 3 9.678 -1.507 -7.324 1.00 45.55 C ATOM 0 H MET A 3 4.876 -0.695 -3.868 1.00 45.01 H new ATOM 0 HA MET A 3 7.591 -0.448 -2.977 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.739 -1.087 -4.933 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.630 -2.410 -4.632 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.071 -1.517 -6.321 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.128 -0.147 -6.596 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.214 -1.534 -8.273 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.622 -0.478 -6.968 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.207 -2.116 -6.591 1.00 45.55 H new ATOM 45 N PRO A 4 7.755 1.747 -4.289 1.00 22.41 N ATOM 46 CA PRO A 4 7.682 3.135 -4.755 1.00 23.31 C ATOM 47 C PRO A 4 7.635 3.235 -6.276 1.00 1.05 C ATOM 48 O PRO A 4 8.475 2.661 -6.971 1.00 42.21 O ATOM 49 CB PRO A 4 8.973 3.759 -4.218 1.00 25.11 C ATOM 50 CG PRO A 4 9.913 2.612 -4.069 1.00 51.45 C ATOM 51 CD PRO A 4 9.065 1.426 -3.701 1.00 11.41 C ATOM 0 HA PRO A 4 6.776 3.633 -4.409 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.367 4.507 -4.906 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.804 4.259 -3.264 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.457 2.430 -4.996 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.656 2.814 -3.298 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.472 0.500 -4.107 1.00 11.41 H new ATOM 0 HD3 PRO A 4 9.000 1.298 -2.620 1.00 11.41 H new ATOM 59 N CYS A 5 6.650 3.965 -6.787 1.00 4.23 N ATOM 60 CA CYS A 5 6.494 4.139 -8.226 1.00 74.20 C ATOM 61 C CYS A 5 6.937 5.535 -8.657 1.00 64.10 C ATOM 62 O CYS A 5 7.179 6.406 -7.821 1.00 15.51 O ATOM 63 CB CYS A 5 5.038 3.907 -8.634 1.00 42.42 C ATOM 64 SG CYS A 5 4.842 3.048 -10.229 1.00 30.21 S ATOM 0 H CYS A 5 5.947 4.446 -6.226 1.00 4.23 H new ATOM 0 HA CYS A 5 7.127 3.405 -8.726 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.542 3.326 -7.857 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.529 4.869 -8.686 1.00 42.42 H new ATOM 69 N PHE A 6 7.041 5.739 -9.966 1.00 61.31 N ATOM 70 CA PHE A 6 7.456 7.029 -10.507 1.00 11.13 C ATOM 71 C PHE A 6 6.740 7.321 -11.823 1.00 22.31 C ATOM 72 O PHE A 6 6.957 6.640 -12.826 1.00 51.14 O ATOM 73 CB PHE A 6 8.971 7.052 -10.721 1.00 13.01 C ATOM 74 CG PHE A 6 9.756 7.082 -9.441 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.242 8.278 -8.939 1.00 51.33 C ATOM 76 CD2 PHE A 6 10.010 5.914 -8.741 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.967 8.309 -7.763 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.732 5.938 -7.563 1.00 22.35 C ATOM 79 CZ PHE A 6 11.210 7.137 -7.073 1.00 34.35 C ATOM 0 H PHE A 6 6.844 5.029 -10.671 1.00 61.31 H new ATOM 0 HA PHE A 6 7.186 7.802 -9.787 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.262 6.173 -11.296 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.232 7.925 -11.319 1.00 13.01 H new ATOM 0 HD1 PHE A 6 10.052 9.197 -9.473 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.639 4.973 -9.120 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.343 9.248 -7.384 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.922 5.020 -7.026 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.773 7.159 -6.152 1.00 34.35 H new ATOM 89 N THR A 7 5.885 8.339 -11.811 1.00 52.30 N ATOM 90 CA THR A 7 5.136 8.722 -13.001 1.00 12.52 C ATOM 91 C THR A 7 6.072 9.133 -14.131 1.00 73.14 C ATOM 92 O THR A 7 5.801 8.873 -15.304 1.00 53.32 O ATOM 93 CB THR A 7 4.166 9.880 -12.706 1.00 60.31 C ATOM 94 OG1 THR A 7 4.900 11.083 -12.450 1.00 62.32 O ATOM 95 CG2 THR A 7 3.284 9.556 -11.509 1.00 21.32 C ATOM 0 H THR A 7 5.694 8.913 -10.990 1.00 52.30 H new ATOM 0 HA THR A 7 4.562 7.847 -13.308 1.00 12.52 H new ATOM 0 HB THR A 7 3.530 10.022 -13.580 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.275 11.815 -12.265 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.607 10.389 -11.320 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.704 8.657 -11.717 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.909 9.390 -10.631 1.00 21.32 H new ATOM 103 N THR A 8 7.178 9.779 -13.772 1.00 1.00 N ATOM 104 CA THR A 8 8.156 10.228 -14.757 1.00 60.33 C ATOM 105 C THR A 8 8.935 9.052 -15.332 1.00 53.42 C ATOM 106 O THR A 8 9.482 9.135 -16.432 1.00 64.45 O ATOM 107 CB THR A 8 9.146 11.236 -14.145 1.00 54.50 C ATOM 108 OG1 THR A 8 10.016 11.745 -15.161 1.00 44.03 O ATOM 109 CG2 THR A 8 9.969 10.587 -13.043 1.00 4.11 C ATOM 0 H THR A 8 7.419 10.003 -12.806 1.00 1.00 H new ATOM 0 HA THR A 8 7.599 10.717 -15.557 1.00 60.33 H new ATOM 0 HB THR A 8 8.574 12.057 -13.712 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.642 12.387 -14.765 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.661 11.319 -12.626 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.305 10.227 -12.257 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.532 9.749 -13.455 1.00 4.11 H new ATOM 117 N ASP A 9 8.984 7.955 -14.582 1.00 21.34 N ATOM 118 CA ASP A 9 9.696 6.761 -15.020 1.00 12.04 C ATOM 119 C ASP A 9 8.782 5.849 -15.832 1.00 61.42 C ATOM 120 O ASP A 9 7.650 5.573 -15.434 1.00 12.44 O ATOM 121 CB ASP A 9 10.252 6.003 -13.813 1.00 52.22 C ATOM 122 CG ASP A 9 11.170 6.859 -12.963 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.586 6.392 -11.883 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.472 7.997 -13.380 1.00 44.10 O1- ATOM 0 H ASP A 9 8.539 7.869 -13.668 1.00 21.34 H new ATOM 0 HA ASP A 9 10.524 7.074 -15.656 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.425 5.644 -13.201 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.797 5.125 -14.159 1.00 52.22 H new ATOM 129 N HIS A 10 9.281 5.385 -16.973 1.00 43.01 N ATOM 130 CA HIS A 10 8.508 4.504 -17.843 1.00 62.24 C ATOM 131 C HIS A 10 8.817 3.040 -17.546 1.00 53.43 C ATOM 132 O HIS A 10 7.936 2.184 -17.618 1.00 31.54 O ATOM 133 CB HIS A 10 8.806 4.813 -19.310 1.00 31.21 C ATOM 134 CG HIS A 10 8.567 6.244 -19.682 1.00 13.22 C ATOM 135 ND1 HIS A 10 7.375 6.698 -20.206 1.00 61.15 N ATOM 136 CD2 HIS A 10 9.377 7.326 -19.601 1.00 41.34 C ATOM 137 CE1 HIS A 10 7.462 7.996 -20.433 1.00 72.53 C ATOM 138 NE2 HIS A 10 8.667 8.402 -20.074 1.00 64.11 N ATOM 0 H HIS A 10 10.216 5.604 -17.317 1.00 43.01 H new ATOM 0 HA HIS A 10 7.450 4.680 -17.650 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.845 4.560 -19.522 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.187 4.174 -19.940 1.00 31.21 H new ATOM 0 HD2 HIS A 10 10.392 7.340 -19.233 1.00 41.34 H new ATOM 0 HE1 HIS A 10 6.681 8.620 -20.842 1.00 72.53 H new ATOM 0 HE2 HIS A 10 9.014 9.359 -20.138 1.00 64.11 H new ATOM 146 N GLN A 11 10.073 2.760 -17.213 1.00 53.33 N ATOM 147 CA GLN A 11 10.497 1.400 -16.906 1.00 74.14 C ATOM 148 C GLN A 11 10.143 1.029 -15.470 1.00 32.21 C ATOM 149 O GLN A 11 10.160 -0.143 -15.099 1.00 21.34 O ATOM 150 CB GLN A 11 12.003 1.251 -17.128 1.00 43.54 C ATOM 151 CG GLN A 11 12.834 2.269 -16.365 1.00 43.54 C ATOM 152 CD GLN A 11 14.246 1.787 -16.096 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.469 0.931 -15.240 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.209 2.335 -16.829 1.00 34.11 N ATOM 0 H GLN A 11 10.815 3.457 -17.149 1.00 53.33 H new ATOM 0 HA GLN A 11 9.969 0.722 -17.576 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.308 0.248 -16.829 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.216 1.345 -18.193 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.874 3.199 -16.933 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.345 2.495 -15.418 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.979 3.041 -17.528 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.179 2.049 -16.693 1.00 34.11 H new ATOM 163 N MET A 12 9.824 2.038 -14.666 1.00 45.43 N ATOM 164 CA MET A 12 9.465 1.817 -13.269 1.00 41.10 C ATOM 165 C MET A 12 8.192 0.985 -13.160 1.00 14.12 C ATOM 166 O MET A 12 8.094 0.090 -12.322 1.00 20.41 O ATOM 167 CB MET A 12 9.277 3.155 -12.552 1.00 13.42 C ATOM 168 CG MET A 12 8.875 3.011 -11.093 1.00 3.42 C ATOM 169 SD MET A 12 10.222 2.404 -10.059 1.00 34.23 S ATOM 170 CE MET A 12 9.529 0.860 -9.472 1.00 44.15 C ATOM 0 H MET A 12 9.807 3.015 -14.957 1.00 45.43 H new ATOM 0 HA MET A 12 10.278 1.268 -12.793 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.206 3.723 -12.610 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.516 3.734 -13.075 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.539 3.977 -10.716 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.029 2.328 -11.019 1.00 3.42 H new ATOM 0 HE1 MET A 12 10.315 0.107 -9.413 1.00 44.15 H new ATOM 0 HE2 MET A 12 9.094 1.009 -8.484 1.00 44.15 H new ATOM 0 HE3 MET A 12 8.755 0.523 -10.162 1.00 44.15 H new ATOM 180 N ALA A 13 7.217 1.287 -14.012 1.00 20.32 N ATOM 181 CA ALA A 13 5.951 0.566 -14.013 1.00 61.02 C ATOM 182 C ALA A 13 6.177 -0.941 -14.084 1.00 65.44 C ATOM 183 O ALA A 13 5.432 -1.718 -13.489 1.00 61.00 O ATOM 184 CB ALA A 13 5.080 1.027 -15.173 1.00 41.50 C ATOM 0 H ALA A 13 7.281 2.027 -14.711 1.00 20.32 H new ATOM 0 HA ALA A 13 5.436 0.786 -13.078 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.138 0.479 -15.160 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.881 2.094 -15.077 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.597 0.838 -16.114 1.00 41.50 H new ATOM 190 N ARG A 14 7.211 -1.345 -14.816 1.00 61.42 N ATOM 191 CA ARG A 14 7.533 -2.758 -14.966 1.00 4.12 C ATOM 192 C ARG A 14 7.633 -3.442 -13.606 1.00 73.12 C ATOM 193 O ARG A 14 7.041 -4.498 -13.385 1.00 51.32 O ATOM 194 CB ARG A 14 8.849 -2.924 -15.729 1.00 70.30 C ATOM 195 CG ARG A 14 9.039 -4.311 -16.322 1.00 3.53 C ATOM 196 CD ARG A 14 9.598 -5.284 -15.295 1.00 31.05 C ATOM 197 NE ARG A 14 10.320 -6.387 -15.922 1.00 71.02 N ATOM 198 CZ ARG A 14 11.573 -6.294 -16.353 1.00 73.14 C ATOM 199 NH1 ARG A 14 12.240 -5.156 -16.223 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 12.163 -7.342 -16.914 1.00 43.21 N ATOM 0 H ARG A 14 7.839 -0.714 -15.314 1.00 61.42 H new ATOM 0 HA ARG A 14 6.729 -3.229 -15.532 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.890 -2.187 -16.531 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.679 -2.709 -15.056 1.00 70.30 H new ATOM 0 HG2 ARG A 14 8.084 -4.682 -16.695 1.00 3.53 H new ATOM 0 HG3 ARG A 14 9.714 -4.254 -17.176 1.00 3.53 H new ATOM 0 HD2 ARG A 14 10.266 -4.752 -14.618 1.00 31.05 H new ATOM 0 HD3 ARG A 14 8.782 -5.682 -14.691 1.00 31.05 H new ATOM 0 HE ARG A 14 9.836 -7.278 -16.035 1.00 71.02 H new ATOM 0 HH11 ARG A 14 11.791 -4.348 -15.791 1.00 12.21 H new ATOM 0 HH12 ARG A 14 13.202 -5.088 -16.555 1.00 12.21 H new ATOM 0 HH21 ARG A 14 11.654 -8.220 -17.015 1.00 43.21 H new ATOM 0 HH22 ARG A 14 13.125 -7.269 -17.245 1.00 43.21 H new ATOM 214 N LYS A 15 8.385 -2.831 -12.696 1.00 53.05 N ATOM 215 CA LYS A 15 8.562 -3.378 -11.357 1.00 32.42 C ATOM 216 C LYS A 15 7.272 -3.268 -10.549 1.00 33.31 C ATOM 217 O LYS A 15 6.896 -4.196 -9.832 1.00 53.12 O ATOM 218 CB LYS A 15 9.694 -2.648 -10.631 1.00 1.14 C ATOM 219 CG LYS A 15 11.062 -2.880 -11.250 1.00 62.52 C ATOM 220 CD LYS A 15 12.018 -1.742 -10.933 1.00 62.43 C ATOM 221 CE LYS A 15 11.847 -0.584 -11.904 1.00 42.23 C ATOM 222 NZ LYS A 15 13.159 -0.043 -12.356 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.882 -1.956 -12.863 1.00 53.05 H new ATOM 0 HA LYS A 15 8.821 -4.432 -11.454 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.482 -1.579 -10.628 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.716 -2.972 -9.590 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.476 -3.818 -10.879 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.961 -2.981 -12.331 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.845 -1.393 -9.915 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.045 -2.105 -10.976 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.274 -0.917 -12.769 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.272 0.209 -11.426 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.001 0.745 -13.016 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.696 0.298 -11.533 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.698 -0.793 -12.834 1.00 31.31 H new ATOM 236 N CYS A 16 6.600 -2.129 -10.670 1.00 3.31 N ATOM 237 CA CYS A 16 5.352 -1.896 -9.952 1.00 42.35 C ATOM 238 C CYS A 16 4.383 -3.057 -10.158 1.00 44.12 C ATOM 239 O CYS A 16 3.659 -3.445 -9.240 1.00 25.33 O ATOM 240 CB CYS A 16 4.706 -0.591 -10.419 1.00 33.01 C ATOM 241 SG CYS A 16 2.972 -0.390 -9.897 1.00 23.31 S ATOM 0 H CYS A 16 6.899 -1.352 -11.259 1.00 3.31 H new ATOM 0 HA CYS A 16 5.582 -1.820 -8.889 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.289 0.247 -10.037 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.754 -0.543 -11.507 1.00 33.01 H new ATOM 246 N ASP A 17 4.375 -3.608 -11.367 1.00 30.21 N ATOM 247 CA ASP A 17 3.496 -4.725 -11.693 1.00 74.33 C ATOM 248 C ASP A 17 4.027 -6.025 -11.097 1.00 20.44 C ATOM 249 O ASP A 17 3.256 -6.875 -10.650 1.00 54.11 O ATOM 250 CB ASP A 17 3.356 -4.865 -13.209 1.00 61.34 C ATOM 251 CG ASP A 17 3.082 -3.539 -13.890 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.416 -3.406 -15.087 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.534 -2.634 -13.228 1.00 73.12 O1- ATOM 0 H ASP A 17 4.968 -3.299 -12.138 1.00 30.21 H new ATOM 0 HA ASP A 17 2.515 -4.522 -11.262 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.270 -5.298 -13.617 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.547 -5.560 -13.434 1.00 61.34 H new ATOM 258 N ASP A 18 5.347 -6.173 -11.094 1.00 1.53 N ATOM 259 CA ASP A 18 5.980 -7.370 -10.552 1.00 43.23 C ATOM 260 C ASP A 18 5.706 -7.502 -9.058 1.00 73.15 C ATOM 261 O ASP A 18 5.290 -8.559 -8.583 1.00 70.42 O ATOM 262 CB ASP A 18 7.489 -7.334 -10.806 1.00 12.25 C ATOM 263 CG ASP A 18 8.086 -8.720 -10.951 1.00 72.42 C ATOM 264 OD1 ASP A 18 9.106 -8.999 -10.289 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.531 -9.525 -11.728 1.00 1.52 O1- ATOM 0 H ASP A 18 5.999 -5.480 -11.460 1.00 1.53 H new ATOM 0 HA ASP A 18 5.554 -8.237 -11.058 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.688 -6.759 -11.711 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.980 -6.814 -9.983 1.00 12.25 H new ATOM 270 N CYS A 19 5.942 -6.421 -8.321 1.00 74.32 N ATOM 271 CA CYS A 19 5.722 -6.415 -6.880 1.00 61.35 C ATOM 272 C CYS A 19 4.304 -6.868 -6.544 1.00 64.12 C ATOM 273 O CYS A 19 4.076 -7.537 -5.535 1.00 71.41 O ATOM 274 CB CYS A 19 5.970 -5.017 -6.311 1.00 12.25 C ATOM 275 SG CYS A 19 6.454 -5.004 -4.555 1.00 61.50 S ATOM 0 H CYS A 19 6.286 -5.538 -8.699 1.00 74.32 H new ATOM 0 HA CYS A 19 6.425 -7.114 -6.428 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.751 -4.532 -6.896 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.065 -4.421 -6.432 1.00 12.25 H new ATOM 280 N CYS A 20 3.353 -6.500 -7.397 1.00 43.21 N ATOM 281 CA CYS A 20 1.958 -6.868 -7.193 1.00 13.54 C ATOM 282 C CYS A 20 1.744 -8.357 -7.447 1.00 3.21 C ATOM 283 O CYS A 20 0.839 -8.970 -6.884 1.00 31.20 O ATOM 284 CB CYS A 20 1.053 -6.046 -8.112 1.00 71.44 C ATOM 285 SG CYS A 20 1.061 -4.258 -7.762 1.00 62.14 S ATOM 0 H CYS A 20 3.524 -5.947 -8.237 1.00 43.21 H new ATOM 0 HA CYS A 20 1.700 -6.655 -6.155 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.363 -6.204 -9.145 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.032 -6.417 -8.025 1.00 71.44 H new ATOM 290 N GLY A 21 2.585 -8.932 -8.302 1.00 71.21 N ATOM 291 CA GLY A 21 2.472 -10.344 -8.618 1.00 63.31 C ATOM 292 C GLY A 21 3.261 -10.726 -9.854 1.00 31.25 C ATOM 293 O GLY A 21 4.294 -11.388 -9.759 1.00 4.44 O ATOM 0 H GLY A 21 3.342 -8.445 -8.781 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.823 -10.932 -7.770 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.422 -10.597 -8.768 1.00 63.31 H new ATOM 297 N GLY A 22 2.772 -10.311 -11.018 1.00 45.41 N ATOM 298 CA GLY A 22 3.451 -10.627 -12.262 1.00 34.14 C ATOM 299 C GLY A 22 3.225 -9.572 -13.329 1.00 73.32 C ATOM 300 O GLY A 22 2.423 -8.655 -13.147 1.00 61.24 O ATOM 0 H GLY A 22 1.919 -9.762 -11.123 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.520 -10.726 -12.074 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.101 -11.592 -12.629 1.00 34.14 H new ATOM 304 N LYS A 23 3.935 -9.701 -14.445 1.00 3.23 N ATOM 305 CA LYS A 23 3.808 -8.752 -15.545 1.00 20.35 C ATOM 306 C LYS A 23 2.347 -8.571 -15.943 1.00 22.43 C ATOM 307 O LYS A 23 1.683 -9.521 -16.353 1.00 2.32 O ATOM 308 CB LYS A 23 4.621 -9.229 -16.751 1.00 72.33 C ATOM 309 CG LYS A 23 4.841 -8.153 -17.800 1.00 64.12 C ATOM 310 CD LYS A 23 6.080 -7.325 -17.500 1.00 52.32 C ATOM 311 CE LYS A 23 7.329 -7.957 -18.096 1.00 45.02 C ATOM 312 NZ LYS A 23 7.913 -8.988 -17.194 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.604 -10.453 -14.611 1.00 3.23 H new ATOM 0 HA LYS A 23 4.195 -7.790 -15.209 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.589 -9.591 -16.406 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.110 -10.075 -17.212 1.00 72.33 H new ATOM 0 HG2 LYS A 23 4.941 -8.616 -18.782 1.00 64.12 H new ATOM 0 HG3 LYS A 23 3.968 -7.501 -17.842 1.00 64.12 H new ATOM 0 HD2 LYS A 23 5.953 -6.319 -17.901 1.00 52.32 H new ATOM 0 HD3 LYS A 23 6.200 -7.225 -16.421 1.00 52.32 H new ATOM 0 HE2 LYS A 23 7.083 -8.411 -19.056 1.00 45.02 H new ATOM 0 HE3 LYS A 23 8.071 -7.182 -18.290 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 8.943 -9.029 -17.334 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 7.708 -8.740 -16.205 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 7.497 -9.916 -17.412 1.00 51.44 H new ATOM 326 N GLY A 24 1.853 -7.343 -15.819 1.00 4.40 N ATOM 327 CA GLY A 24 0.475 -7.059 -16.172 1.00 75.05 C ATOM 328 C GLY A 24 -0.416 -6.912 -14.954 1.00 42.01 C ATOM 329 O GLY A 24 -1.493 -6.319 -15.032 1.00 52.53 O ATOM 0 H GLY A 24 2.383 -6.540 -15.480 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.435 -6.142 -16.760 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.092 -7.860 -16.804 1.00 75.05 H new ATOM 333 N ARG A 25 0.032 -7.455 -13.826 1.00 15.22 N ATOM 334 CA ARG A 25 -0.734 -7.383 -12.587 1.00 10.45 C ATOM 335 C ARG A 25 -0.315 -6.173 -11.758 1.00 52.41 C ATOM 336 O ARG A 25 0.843 -6.052 -11.359 1.00 73.24 O ATOM 337 CB ARG A 25 -0.546 -8.663 -11.772 1.00 71.43 C ATOM 338 CG ARG A 25 -0.568 -9.930 -12.613 1.00 22.35 C ATOM 339 CD ARG A 25 -1.187 -11.093 -11.852 1.00 4.34 C ATOM 340 NE ARG A 25 -1.822 -12.057 -12.748 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.147 -12.842 -13.579 1.00 43.12 C ATOM 342 NH1 ARG A 25 0.176 -12.780 -13.629 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.796 -13.694 -14.363 1.00 50.14 N ATOM 0 H ARG A 25 0.921 -7.949 -13.745 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.787 -7.277 -12.846 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.403 -8.608 -11.238 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.332 -8.723 -11.019 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.132 -9.751 -13.528 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.448 -10.188 -12.911 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.416 -11.595 -11.267 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -1.926 -10.713 -11.146 1.00 4.34 H new ATOM 0 HE ARG A 25 -2.839 -12.131 -12.734 1.00 25.31 H new ATOM 0 HH11 ARG A 25 0.679 -12.128 -13.028 1.00 62.53 H new ATOM 0 HH12 ARG A 25 0.691 -13.385 -14.269 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -2.814 -13.746 -14.327 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -1.277 -14.297 -15.001 1.00 50.14 H new ATOM 357 N GLY A 26 -1.266 -5.279 -11.502 1.00 12.23 N ATOM 358 CA GLY A 26 -0.975 -4.090 -10.723 1.00 3.25 C ATOM 359 C GLY A 26 -1.147 -2.815 -11.525 1.00 24.32 C ATOM 360 O GLY A 26 -1.500 -2.856 -12.703 1.00 11.13 O ATOM 0 H GLY A 26 -2.232 -5.357 -11.820 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.631 -4.060 -9.853 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.047 -4.145 -10.349 1.00 3.25 H new ATOM 364 N LYS A 27 -0.897 -1.678 -10.884 1.00 24.11 N ATOM 365 CA LYS A 27 -1.024 -0.384 -11.545 1.00 32.04 C ATOM 366 C LYS A 27 -0.185 0.674 -10.836 1.00 61.25 C ATOM 367 O LYS A 27 0.053 0.588 -9.631 1.00 41.23 O ATOM 368 CB LYS A 27 -2.491 0.052 -11.577 1.00 32.44 C ATOM 369 CG LYS A 27 -2.903 0.705 -12.885 1.00 22.41 C ATOM 370 CD LYS A 27 -4.354 0.406 -13.226 1.00 55.25 C ATOM 371 CE LYS A 27 -4.483 -0.878 -14.029 1.00 3.41 C ATOM 372 NZ LYS A 27 -4.655 -2.068 -13.151 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.605 -1.626 -9.908 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.658 -0.488 -12.567 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.124 -0.818 -11.400 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.672 0.750 -10.759 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.760 1.783 -12.815 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.259 0.349 -13.689 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -4.935 0.322 -12.308 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -4.774 1.236 -13.794 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -5.335 -0.799 -14.705 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -3.596 -1.009 -14.648 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -5.116 -2.831 -13.687 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -3.724 -2.392 -12.819 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -5.245 -1.814 -12.333 1.00 54.24 H new ATOM 386 N CYS A 28 0.263 1.672 -11.591 1.00 33.30 N ATOM 387 CA CYS A 28 1.076 2.747 -11.036 1.00 64.20 C ATOM 388 C CYS A 28 0.254 4.023 -10.874 1.00 13.13 C ATOM 389 O CYS A 28 -0.102 4.673 -11.857 1.00 62.20 O ATOM 390 CB CYS A 28 2.284 3.017 -11.934 1.00 65.11 C ATOM 391 SG CYS A 28 3.487 4.191 -11.230 1.00 14.21 S ATOM 0 H CYS A 28 0.076 1.758 -12.590 1.00 33.30 H new ATOM 0 HA CYS A 28 1.426 2.433 -10.052 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.790 2.073 -12.138 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.933 3.403 -12.891 1.00 65.11 H new ATOM 396 N TYR A 29 -0.045 4.372 -9.628 1.00 12.13 N ATOM 397 CA TYR A 29 -0.827 5.568 -9.337 1.00 54.10 C ATOM 398 C TYR A 29 -0.076 6.491 -8.381 1.00 74.01 C ATOM 399 O TYR A 29 0.059 6.198 -7.195 1.00 21.41 O ATOM 400 CB TYR A 29 -2.180 5.185 -8.735 1.00 42.54 C ATOM 401 CG TYR A 29 -3.129 4.557 -9.730 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.579 3.252 -9.565 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.577 5.268 -10.837 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.445 2.675 -10.472 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.445 4.699 -11.748 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.876 3.403 -11.562 1.00 13.41 C ATOM 407 OH TYR A 29 -5.740 2.831 -12.468 1.00 30.43 O ATOM 0 H TYR A 29 0.242 3.844 -8.804 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.991 6.100 -10.274 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.018 4.490 -7.911 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.646 6.076 -8.313 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.245 2.680 -8.712 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.240 6.283 -10.987 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.783 1.659 -10.329 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.784 5.267 -12.602 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.947 3.477 -13.176 1.00 30.43 H new ATOM 417 N GLY A 30 0.411 7.610 -8.910 1.00 73.23 N ATOM 418 CA GLY A 30 1.142 8.560 -8.092 1.00 75.55 C ATOM 419 C GLY A 30 2.549 8.091 -7.776 1.00 55.41 C ATOM 420 O GLY A 30 3.129 7.274 -8.492 1.00 44.54 O ATOM 0 H GLY A 30 0.312 7.875 -9.890 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.189 9.519 -8.609 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.600 8.726 -7.161 1.00 75.55 H new ATOM 424 N PRO A 31 3.119 8.616 -6.681 1.00 73.33 N ATOM 425 CA PRO A 31 4.475 8.261 -6.248 1.00 43.14 C ATOM 426 C PRO A 31 4.562 6.830 -5.728 1.00 12.34 C ATOM 427 O PRO A 31 5.643 6.246 -5.671 1.00 71.01 O ATOM 428 CB PRO A 31 4.759 9.258 -5.122 1.00 11.54 C ATOM 429 CG PRO A 31 3.416 9.633 -4.600 1.00 21.14 C ATOM 430 CD PRO A 31 2.486 9.595 -5.782 1.00 72.01 C ATOM 0 HA PRO A 31 5.191 8.308 -7.069 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.376 8.810 -4.343 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.297 10.130 -5.492 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.091 8.939 -3.825 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.435 10.626 -4.151 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.482 9.285 -5.493 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.395 10.574 -6.253 1.00 72.01 H new ATOM 438 N GLN A 32 3.416 6.273 -5.349 1.00 24.42 N ATOM 439 CA GLN A 32 3.364 4.910 -4.833 1.00 72.22 C ATOM 440 C GLN A 32 2.683 3.977 -5.827 1.00 34.31 C ATOM 441 O GLN A 32 1.856 4.407 -6.633 1.00 54.23 O ATOM 442 CB GLN A 32 2.623 4.877 -3.495 1.00 24.33 C ATOM 443 CG GLN A 32 3.154 5.877 -2.480 1.00 54.33 C ATOM 444 CD GLN A 32 4.479 5.450 -1.877 1.00 11.12 C ATOM 445 OE1 GLN A 32 4.548 5.071 -0.708 1.00 63.11 O ATOM 446 NE2 GLN A 32 5.539 5.508 -2.675 1.00 54.22 N ATOM 0 H GLN A 32 2.512 6.744 -5.389 1.00 24.42 H new ATOM 0 HA GLN A 32 4.387 4.566 -4.683 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.566 5.076 -3.670 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.693 3.874 -3.075 1.00 24.33 H new ATOM 0 HG2 GLN A 32 3.274 6.848 -2.961 1.00 54.33 H new ATOM 0 HG3 GLN A 32 2.421 6.004 -1.683 1.00 54.33 H new ATOM 0 HE21 GLN A 32 5.436 5.829 -3.638 1.00 54.22 H new ATOM 0 HE22 GLN A 32 6.456 5.232 -2.325 1.00 54.22 H new ATOM 455 N CYS A 33 3.034 2.696 -5.767 1.00 31.22 N ATOM 456 CA CYS A 33 2.458 1.702 -6.663 1.00 4.23 C ATOM 457 C CYS A 33 1.257 1.018 -6.015 1.00 42.43 C ATOM 458 O CYS A 33 1.383 0.378 -4.971 1.00 3.41 O ATOM 459 CB CYS A 33 3.510 0.658 -7.044 1.00 45.11 C ATOM 460 SG CYS A 33 2.841 -0.776 -7.947 1.00 44.02 S ATOM 0 H CYS A 33 3.715 2.323 -5.106 1.00 31.22 H new ATOM 0 HA CYS A 33 2.120 2.213 -7.565 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.275 1.135 -7.657 1.00 45.11 H new ATOM 0 HB3 CYS A 33 4.002 0.306 -6.137 1.00 45.11 H new ATOM 465 N LEU A 34 0.095 1.156 -6.643 1.00 13.22 N ATOM 466 CA LEU A 34 -1.129 0.551 -6.129 1.00 63.23 C ATOM 467 C LEU A 34 -1.564 -0.623 -7.001 1.00 51.42 C ATOM 468 O LEU A 34 -1.824 -0.460 -8.194 1.00 24.01 O ATOM 469 CB LEU A 34 -2.247 1.593 -6.062 1.00 32.10 C ATOM 470 CG LEU A 34 -1.831 2.996 -5.617 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.039 3.919 -5.564 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.137 2.943 -4.264 1.00 70.22 C ATOM 0 H LEU A 34 -0.026 1.681 -7.509 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.927 0.179 -5.125 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.707 1.667 -7.048 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.015 1.230 -5.379 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.127 3.395 -6.348 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.724 4.913 -5.245 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.493 3.982 -6.553 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.767 3.525 -4.855 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -0.848 3.950 -3.964 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -1.817 2.524 -3.522 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.248 2.317 -4.335 1.00 70.22 H new ATOM 484 N CYS A 35 -1.644 -1.803 -6.397 1.00 55.40 N ATOM 485 CA CYS A 35 -2.050 -3.004 -7.117 1.00 1.13 C ATOM 486 C CYS A 35 -3.564 -3.045 -7.300 1.00 11.13 C ATOM 487 O CYS A 35 -4.311 -2.490 -6.493 1.00 45.25 O ATOM 488 CB CYS A 35 -1.582 -4.255 -6.370 1.00 3.52 C ATOM 489 SG CYS A 35 0.181 -4.229 -5.908 1.00 24.35 S ATOM 0 H CYS A 35 -1.433 -1.954 -5.410 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.584 -2.980 -8.102 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.182 -4.372 -5.467 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.771 -5.129 -6.993 1.00 3.52 H new ATOM 494 N ARG A 36 -4.010 -3.705 -8.364 1.00 44.14 N ATOM 495 CA ARG A 36 -5.434 -3.816 -8.652 1.00 13.02 C ATOM 496 C ARG A 36 -6.191 -4.368 -7.447 1.00 4.24 C ATOM 497 O ARG A 36 -7.308 -3.941 -7.154 1.00 54.12 O ATOM 498 CB ARG A 36 -5.661 -4.717 -9.867 1.00 3.14 C ATOM 499 CG ARG A 36 -4.957 -6.061 -9.770 1.00 65.30 C ATOM 500 CD ARG A 36 -5.934 -7.215 -9.930 1.00 44.00 C ATOM 501 NE ARG A 36 -6.690 -7.122 -11.176 1.00 13.52 N ATOM 502 CZ ARG A 36 -6.205 -7.478 -12.360 1.00 42.43 C ATOM 503 NH1 ARG A 36 -4.969 -7.949 -12.458 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -6.955 -7.364 -13.448 1.00 4.52 N ATOM 0 H ARG A 36 -3.405 -4.171 -9.041 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.814 -2.818 -8.872 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.731 -4.885 -9.989 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -5.316 -4.199 -10.762 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.187 -6.126 -10.539 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.453 -6.140 -8.807 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -5.388 -8.158 -9.906 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -6.625 -7.225 -9.087 1.00 44.00 H new ATOM 0 HE ARG A 36 -7.644 -6.764 -11.135 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -4.390 -8.038 -11.623 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -4.598 -8.222 -13.368 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -7.906 -7.002 -13.376 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -6.581 -7.638 -14.356 1.00 4.52 H new TER 518 ARG A 36