USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=7 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 3 MET CE :methyl -140:sc= -2.25 (180deg=-2.06) USER MOD Set 1.2: A 12 MET CE :methyl -137:sc= -3.01 (180deg=-2.8!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 170:sc= 0 (180deg=-0.162) 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 11 GLN : amide:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0209) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.883 USER MOD Single : A 32 GLN : amide:sc= -0.854 K(o=-0.85,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.654 0.178 0.008 1.00 61.14 N ATOM 2 CA MET A 1 2.313 0.135 -1.293 1.00 54.30 C ATOM 3 C MET A 1 3.425 -0.908 -1.305 1.00 10.41 C ATOM 4 O MET A 1 4.308 -0.899 -0.446 1.00 3.43 O ATOM 5 CB MET A 1 2.882 1.511 -1.645 1.00 20.22 C ATOM 6 CG MET A 1 3.700 2.135 -0.526 1.00 1.40 C ATOM 7 SD MET A 1 4.976 3.250 -1.138 1.00 51.55 S ATOM 8 CE MET A 1 6.353 2.801 -0.083 1.00 35.22 C ATOM 0 H1 MET A 1 1.021 1.002 0.049 1.00 61.14 H new ATOM 0 H2 MET A 1 1.100 -0.691 0.145 1.00 61.14 H new ATOM 0 H3 MET A 1 2.371 0.254 0.758 1.00 61.14 H new ATOM 0 HA MET A 1 1.570 -0.145 -2.040 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.507 1.420 -2.534 1.00 20.22 H new ATOM 0 HB3 MET A 1 2.060 2.180 -1.900 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.036 2.682 0.143 1.00 1.40 H new ATOM 0 HG3 MET A 1 4.165 1.345 0.063 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.222 3.407 -0.341 1.00 35.22 H new ATOM 0 HE2 MET A 1 6.085 2.976 0.959 1.00 35.22 H new ATOM 0 HE3 MET A 1 6.591 1.747 -0.225 1.00 35.22 H new ATOM 18 N CYS A 2 3.378 -1.806 -2.284 1.00 65.22 N ATOM 19 CA CYS A 2 4.381 -2.856 -2.408 1.00 20.05 C ATOM 20 C CYS A 2 5.752 -2.264 -2.725 1.00 4.54 C ATOM 21 O CYS A 2 6.778 -2.767 -2.266 1.00 4.35 O ATOM 22 CB CYS A 2 3.979 -3.849 -3.500 1.00 63.23 C ATOM 23 SG CYS A 2 4.946 -5.392 -3.495 1.00 13.21 S ATOM 0 H CYS A 2 2.655 -1.827 -3.003 1.00 65.22 H new ATOM 0 HA CYS A 2 4.441 -3.380 -1.454 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.923 -4.094 -3.382 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.088 -3.368 -4.472 1.00 63.23 H new ATOM 28 N MET A 3 5.760 -1.193 -3.511 1.00 45.01 N ATOM 29 CA MET A 3 7.005 -0.531 -3.887 1.00 52.23 C ATOM 30 C MET A 3 6.735 0.874 -4.415 1.00 23.10 C ATOM 31 O MET A 3 5.651 1.178 -4.916 1.00 20.11 O ATOM 32 CB MET A 3 7.744 -1.353 -4.945 1.00 74.12 C ATOM 33 CG MET A 3 7.180 -1.188 -6.347 1.00 63.41 C ATOM 34 SD MET A 3 8.087 -2.143 -7.578 1.00 2.44 S ATOM 35 CE MET A 3 9.751 -1.531 -7.321 1.00 45.55 C ATOM 0 H MET A 3 4.920 -0.765 -3.900 1.00 45.01 H new ATOM 0 HA MET A 3 7.629 -0.452 -2.997 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.795 -1.064 -4.949 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.704 -2.406 -4.668 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.134 -1.496 -6.352 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.203 -0.133 -6.622 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.246 -1.408 -8.284 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.710 -0.570 -6.808 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.311 -2.243 -6.714 1.00 45.55 H new ATOM 45 N PRO A 4 7.742 1.753 -4.302 1.00 22.41 N ATOM 46 CA PRO A 4 7.636 3.141 -4.763 1.00 23.31 C ATOM 47 C PRO A 4 7.586 3.244 -6.284 1.00 1.05 C ATOM 48 O PRO A 4 8.437 2.692 -6.983 1.00 42.21 O ATOM 49 CB PRO A 4 8.913 3.791 -4.225 1.00 25.11 C ATOM 50 CG PRO A 4 9.880 2.667 -4.082 1.00 51.45 C ATOM 51 CD PRO A 4 9.061 1.460 -3.717 1.00 11.41 C ATOM 0 HA PRO A 4 6.719 3.618 -4.415 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.289 4.551 -4.910 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.734 4.283 -3.269 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.426 2.502 -5.011 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.620 2.884 -3.311 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.488 0.545 -4.128 1.00 11.41 H new ATOM 0 HD3 PRO A 4 9.001 1.327 -2.637 1.00 11.41 H new ATOM 59 N CYS A 5 6.585 3.956 -6.791 1.00 4.23 N ATOM 60 CA CYS A 5 6.424 4.133 -8.229 1.00 74.20 C ATOM 61 C CYS A 5 6.868 5.528 -8.659 1.00 64.10 C ATOM 62 O CYS A 5 7.114 6.398 -7.824 1.00 15.51 O ATOM 63 CB CYS A 5 4.966 3.903 -8.632 1.00 42.42 C ATOM 64 SG CYS A 5 4.761 3.020 -10.211 1.00 30.21 S ATOM 0 H CYS A 5 5.873 4.420 -6.227 1.00 4.23 H new ATOM 0 HA CYS A 5 7.054 3.399 -8.733 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.468 3.338 -7.845 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.463 4.867 -8.699 1.00 42.42 H new ATOM 69 N PHE A 6 6.969 5.734 -9.968 1.00 61.31 N ATOM 70 CA PHE A 6 7.384 7.022 -10.509 1.00 11.13 C ATOM 71 C PHE A 6 6.667 7.316 -11.823 1.00 22.31 C ATOM 72 O PHE A 6 6.664 6.495 -12.742 1.00 51.14 O ATOM 73 CB PHE A 6 8.898 7.045 -10.727 1.00 13.01 C ATOM 74 CG PHE A 6 9.686 7.117 -9.449 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.175 8.329 -8.990 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.936 5.974 -8.708 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.901 8.399 -7.816 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.660 6.037 -7.533 1.00 22.35 C ATOM 79 CZ PHE A 6 11.142 7.252 -7.085 1.00 34.35 C ATOM 0 H PHE A 6 6.769 5.025 -10.673 1.00 61.31 H new ATOM 0 HA PHE A 6 7.116 7.793 -9.787 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.192 6.150 -11.276 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.154 7.901 -11.352 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.987 9.229 -9.556 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.560 5.022 -9.053 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.280 9.350 -7.470 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.849 5.138 -6.965 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.706 7.305 -6.165 1.00 34.35 H new ATOM 89 N THR A 7 6.057 8.495 -11.907 1.00 52.30 N ATOM 90 CA THR A 7 5.334 8.898 -13.107 1.00 12.52 C ATOM 91 C THR A 7 6.295 9.261 -14.232 1.00 73.14 C ATOM 92 O THR A 7 6.023 9.002 -15.405 1.00 53.32 O ATOM 93 CB THR A 7 4.410 10.098 -12.829 1.00 60.31 C ATOM 94 OG1 THR A 7 5.181 11.213 -12.367 1.00 62.32 O ATOM 95 CG2 THR A 7 3.354 9.740 -11.794 1.00 21.32 C ATOM 0 H THR A 7 6.050 9.187 -11.158 1.00 52.30 H new ATOM 0 HA THR A 7 4.728 8.045 -13.412 1.00 12.52 H new ATOM 0 HB THR A 7 3.908 10.365 -13.759 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.586 11.973 -12.194 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.713 10.603 -11.614 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.750 8.910 -12.162 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.841 9.449 -10.863 1.00 21.32 H new ATOM 103 N THR A 8 7.424 9.862 -13.869 1.00 1.00 N ATOM 104 CA THR A 8 8.427 10.262 -14.849 1.00 60.33 C ATOM 105 C THR A 8 9.180 9.052 -15.388 1.00 53.42 C ATOM 106 O THR A 8 9.744 9.097 -16.482 1.00 64.45 O ATOM 107 CB THR A 8 9.438 11.254 -14.245 1.00 54.50 C ATOM 108 OG1 THR A 8 10.396 11.642 -15.236 1.00 44.03 O ATOM 109 CG2 THR A 8 10.155 10.638 -13.052 1.00 4.11 C ATOM 0 H THR A 8 7.667 10.083 -12.903 1.00 1.00 H new ATOM 0 HA THR A 8 7.895 10.750 -15.666 1.00 60.33 H new ATOM 0 HB THR A 8 8.891 12.134 -13.905 1.00 54.50 H new ATOM 0 HG1 THR A 8 11.034 12.274 -14.844 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.864 11.358 -12.642 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.426 10.371 -12.287 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.690 9.743 -13.371 1.00 4.11 H new ATOM 117 N ASP A 9 9.185 7.971 -14.617 1.00 21.34 N ATOM 118 CA ASP A 9 9.868 6.747 -15.019 1.00 12.04 C ATOM 119 C ASP A 9 8.945 5.856 -15.844 1.00 61.42 C ATOM 120 O ASP A 9 7.797 5.617 -15.468 1.00 12.44 O ATOM 121 CB ASP A 9 10.366 5.987 -13.789 1.00 52.22 C ATOM 122 CG ASP A 9 11.330 6.806 -12.953 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.539 6.456 -11.772 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.877 7.798 -13.480 1.00 44.10 O1- ATOM 0 H ASP A 9 8.723 7.917 -13.709 1.00 21.34 H new ATOM 0 HA ASP A 9 10.723 7.023 -15.636 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.513 5.697 -13.175 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.857 5.068 -14.108 1.00 52.22 H new ATOM 129 N HIS A 10 9.454 5.367 -16.970 1.00 43.01 N ATOM 130 CA HIS A 10 8.675 4.501 -17.849 1.00 62.24 C ATOM 131 C HIS A 10 8.935 3.031 -17.533 1.00 53.43 C ATOM 132 O HIS A 10 8.033 2.199 -17.626 1.00 31.54 O ATOM 133 CB HIS A 10 9.012 4.789 -19.312 1.00 31.21 C ATOM 134 CG HIS A 10 8.803 6.218 -19.705 1.00 13.22 C ATOM 135 ND1 HIS A 10 7.559 6.810 -19.761 1.00 61.15 N ATOM 136 CD2 HIS A 10 9.690 7.177 -20.063 1.00 41.34 C ATOM 137 CE1 HIS A 10 7.689 8.069 -20.137 1.00 72.53 C ATOM 138 NE2 HIS A 10 8.972 8.317 -20.325 1.00 64.11 N ATOM 0 H HIS A 10 10.402 5.555 -17.296 1.00 43.01 H new ATOM 0 HA HIS A 10 7.618 4.708 -17.680 1.00 62.24 H new ATOM 0 HB2 HIS A 10 10.052 4.518 -19.497 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.399 4.152 -19.950 1.00 31.21 H new ATOM 0 HD2 HIS A 10 10.762 7.065 -20.130 1.00 41.34 H new ATOM 0 HE1 HIS A 10 6.883 8.776 -20.268 1.00 72.53 H new ATOM 0 HE2 HIS A 10 9.366 9.211 -20.618 1.00 64.11 H new ATOM 146 N GLN A 11 10.172 2.721 -17.161 1.00 53.33 N ATOM 147 CA GLN A 11 10.550 1.350 -16.834 1.00 74.14 C ATOM 148 C GLN A 11 10.140 0.999 -15.407 1.00 32.21 C ATOM 149 O GLN A 11 10.113 -0.172 -15.030 1.00 21.34 O ATOM 150 CB GLN A 11 12.058 1.161 -17.005 1.00 43.54 C ATOM 151 CG GLN A 11 12.889 1.977 -16.030 1.00 43.54 C ATOM 152 CD GLN A 11 14.183 2.476 -16.642 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.908 1.721 -17.290 1.00 53.20 O ATOM 154 NE2 GLN A 11 14.481 3.754 -16.437 1.00 34.11 N ATOM 0 H GLN A 11 10.930 3.399 -17.078 1.00 53.33 H new ATOM 0 HA GLN A 11 10.027 0.682 -17.518 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.300 0.105 -16.880 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.336 1.433 -18.023 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.303 2.828 -15.683 1.00 43.54 H new ATOM 0 HG3 GLN A 11 13.116 1.369 -15.155 1.00 43.54 H new ATOM 0 HE21 GLN A 11 13.851 4.344 -15.893 1.00 34.11 H new ATOM 0 HE22 GLN A 11 15.340 4.146 -16.823 1.00 34.11 H new ATOM 163 N MET A 12 9.823 2.021 -14.619 1.00 45.43 N ATOM 164 CA MET A 12 9.413 1.819 -13.235 1.00 41.10 C ATOM 165 C MET A 12 8.104 1.038 -13.162 1.00 14.12 C ATOM 166 O MET A 12 7.936 0.168 -12.308 1.00 20.41 O ATOM 167 CB MET A 12 9.258 3.165 -12.525 1.00 13.42 C ATOM 168 CG MET A 12 8.862 3.038 -11.062 1.00 3.42 C ATOM 169 SD MET A 12 10.222 2.478 -10.020 1.00 34.23 S ATOM 170 CE MET A 12 9.456 1.095 -9.177 1.00 44.15 C ATOM 0 H MET A 12 9.842 2.997 -14.915 1.00 45.43 H new ATOM 0 HA MET A 12 10.188 1.239 -12.734 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.198 3.713 -12.592 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.506 3.757 -13.046 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.506 4.003 -10.701 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.030 2.339 -10.974 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.726 1.118 -8.121 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.373 1.163 -9.277 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.803 0.161 -9.620 1.00 44.15 H new ATOM 180 N ALA A 13 7.181 1.356 -14.064 1.00 20.32 N ATOM 181 CA ALA A 13 5.889 0.683 -14.103 1.00 61.02 C ATOM 182 C ALA A 13 6.059 -0.831 -14.140 1.00 65.44 C ATOM 183 O ALA A 13 5.263 -1.569 -13.559 1.00 61.00 O ATOM 184 CB ALA A 13 5.084 1.155 -15.305 1.00 41.50 C ATOM 0 H ALA A 13 7.304 2.075 -14.777 1.00 20.32 H new ATOM 0 HA ALA A 13 5.347 0.939 -13.193 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.121 0.644 -15.322 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.923 2.231 -15.235 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.631 0.929 -16.221 1.00 41.50 H new ATOM 190 N ARG A 14 7.101 -1.288 -14.827 1.00 61.42 N ATOM 191 CA ARG A 14 7.375 -2.716 -14.940 1.00 4.12 C ATOM 192 C ARG A 14 7.472 -3.363 -13.562 1.00 73.12 C ATOM 193 O ARG A 14 6.750 -4.312 -13.256 1.00 51.32 O ATOM 194 CB ARG A 14 8.671 -2.949 -15.718 1.00 70.30 C ATOM 195 CG ARG A 14 8.539 -3.977 -16.830 1.00 3.53 C ATOM 196 CD ARG A 14 9.824 -4.770 -17.011 1.00 31.05 C ATOM 197 NE ARG A 14 10.516 -4.415 -18.246 1.00 71.02 N ATOM 198 CZ ARG A 14 11.774 -4.755 -18.506 1.00 73.14 C ATOM 199 NH1 ARG A 14 12.473 -5.453 -17.621 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 12.337 -4.395 -19.653 1.00 43.21 N ATOM 0 H ARG A 14 7.769 -0.690 -15.314 1.00 61.42 H new ATOM 0 HA ARG A 14 6.548 -3.177 -15.480 1.00 4.12 H new ATOM 0 HB2 ARG A 14 9.002 -2.003 -16.147 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.447 -3.274 -15.025 1.00 70.30 H new ATOM 0 HG2 ARG A 14 7.719 -4.658 -16.602 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.286 -3.474 -17.763 1.00 3.53 H new ATOM 0 HD2 ARG A 14 10.483 -4.591 -16.162 1.00 31.05 H new ATOM 0 HD3 ARG A 14 9.595 -5.836 -17.017 1.00 31.05 H new ATOM 0 HE ARG A 14 10.007 -3.877 -18.947 1.00 71.02 H new ATOM 0 HH11 ARG A 14 12.045 -5.730 -16.738 1.00 12.21 H new ATOM 0 HH12 ARG A 14 13.438 -5.712 -17.824 1.00 12.21 H new ATOM 0 HH21 ARG A 14 11.804 -3.857 -20.336 1.00 43.21 H new ATOM 0 HH22 ARG A 14 13.303 -4.657 -19.851 1.00 43.21 H new ATOM 214 N LYS A 15 8.372 -2.842 -12.733 1.00 53.05 N ATOM 215 CA LYS A 15 8.566 -3.367 -11.387 1.00 32.42 C ATOM 216 C LYS A 15 7.286 -3.246 -10.566 1.00 33.31 C ATOM 217 O LYS A 15 6.918 -4.161 -9.829 1.00 53.12 O ATOM 218 CB LYS A 15 9.705 -2.624 -10.687 1.00 1.14 C ATOM 219 CG LYS A 15 11.061 -2.842 -11.336 1.00 62.52 C ATOM 220 CD LYS A 15 12.042 -1.744 -10.959 1.00 62.43 C ATOM 221 CE LYS A 15 11.865 -0.514 -11.838 1.00 42.23 C ATOM 222 NZ LYS A 15 13.173 0.067 -12.249 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.978 -2.057 -12.971 1.00 53.05 H new ATOM 0 HA LYS A 15 8.825 -4.422 -11.470 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.482 -1.557 -10.680 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.753 -2.946 -9.647 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.461 -3.809 -11.030 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.946 -2.873 -12.420 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.899 -1.470 -9.914 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.062 -2.117 -11.054 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.292 -0.781 -12.726 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.287 0.237 -11.299 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.009 0.903 -12.846 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.710 0.346 -11.403 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.714 -0.641 -12.785 1.00 31.31 H new ATOM 236 N CYS A 16 6.609 -2.109 -10.699 1.00 3.31 N ATOM 237 CA CYS A 16 5.370 -1.867 -9.971 1.00 42.35 C ATOM 238 C CYS A 16 4.401 -3.033 -10.143 1.00 44.12 C ATOM 239 O CYS A 16 3.745 -3.455 -9.190 1.00 25.33 O ATOM 240 CB CYS A 16 4.715 -0.570 -10.453 1.00 33.01 C ATOM 241 SG CYS A 16 2.979 -0.377 -9.936 1.00 23.31 S ATOM 0 H CYS A 16 6.899 -1.341 -11.305 1.00 3.31 H new ATOM 0 HA CYS A 16 5.613 -1.772 -8.913 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.291 0.276 -10.078 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.765 -0.533 -11.541 1.00 33.01 H new ATOM 246 N ASP A 17 4.315 -3.549 -11.364 1.00 30.21 N ATOM 247 CA ASP A 17 3.428 -4.667 -11.662 1.00 74.33 C ATOM 248 C ASP A 17 3.985 -5.969 -11.094 1.00 20.44 C ATOM 249 O ASP A 17 3.233 -6.826 -10.630 1.00 54.11 O ATOM 250 CB ASP A 17 3.229 -4.799 -13.173 1.00 61.34 C ATOM 251 CG ASP A 17 2.852 -3.484 -13.824 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.092 -3.334 -15.040 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.318 -2.603 -13.118 1.00 73.12 O1- ATOM 0 H ASP A 17 4.849 -3.210 -12.164 1.00 30.21 H new ATOM 0 HA ASP A 17 2.464 -4.470 -11.192 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.146 -5.175 -13.626 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.450 -5.536 -13.371 1.00 61.34 H new ATOM 258 N ASP A 18 5.305 -6.109 -11.135 1.00 1.53 N ATOM 259 CA ASP A 18 5.963 -7.306 -10.625 1.00 43.23 C ATOM 260 C ASP A 18 5.719 -7.463 -9.127 1.00 73.15 C ATOM 261 O ASP A 18 5.312 -8.528 -8.662 1.00 70.42 O ATOM 262 CB ASP A 18 7.465 -7.248 -10.907 1.00 12.25 C ATOM 263 CG ASP A 18 8.131 -8.604 -10.777 1.00 72.42 C ATOM 264 OD1 ASP A 18 8.189 -9.132 -9.647 1.00 72.02 O ATOM 265 OD2 ASP A 18 8.594 -9.137 -11.807 1.00 1.52 O1- ATOM 0 H ASP A 18 5.941 -5.408 -11.516 1.00 1.53 H new ATOM 0 HA ASP A 18 5.539 -8.170 -11.137 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.628 -6.861 -11.913 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.935 -6.548 -10.216 1.00 12.25 H new ATOM 270 N CYS A 19 5.973 -6.396 -8.377 1.00 74.32 N ATOM 271 CA CYS A 19 5.783 -6.415 -6.931 1.00 61.35 C ATOM 272 C CYS A 19 4.370 -6.865 -6.574 1.00 64.12 C ATOM 273 O CYS A 19 4.159 -7.547 -5.571 1.00 71.41 O ATOM 274 CB CYS A 19 6.052 -5.028 -6.343 1.00 12.25 C ATOM 275 SG CYS A 19 6.587 -5.052 -4.601 1.00 61.50 S ATOM 0 H CYS A 19 6.311 -5.507 -8.746 1.00 74.32 H new ATOM 0 HA CYS A 19 6.490 -7.127 -6.506 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.818 -4.534 -6.941 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.146 -4.428 -6.426 1.00 12.25 H new ATOM 280 N CYS A 20 3.405 -6.480 -7.402 1.00 43.21 N ATOM 281 CA CYS A 20 2.012 -6.843 -7.175 1.00 13.54 C ATOM 282 C CYS A 20 1.792 -8.335 -7.414 1.00 3.21 C ATOM 283 O CYS A 20 0.894 -8.941 -6.833 1.00 31.20 O ATOM 284 CB CYS A 20 1.095 -6.029 -8.090 1.00 71.44 C ATOM 285 SG CYS A 20 1.112 -4.238 -7.757 1.00 62.14 S ATOM 0 H CYS A 20 3.563 -5.916 -8.237 1.00 43.21 H new ATOM 0 HA CYS A 20 1.770 -6.619 -6.136 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.390 -6.198 -9.126 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.075 -6.398 -7.985 1.00 71.44 H new ATOM 290 N GLY A 21 2.621 -8.919 -8.274 1.00 71.21 N ATOM 291 CA GLY A 21 2.502 -10.334 -8.575 1.00 63.31 C ATOM 292 C GLY A 21 3.276 -10.729 -9.816 1.00 31.25 C ATOM 293 O GLY A 21 4.306 -11.396 -9.728 1.00 4.44 O ATOM 0 H GLY A 21 3.373 -8.438 -8.768 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.862 -10.915 -7.726 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.450 -10.586 -8.711 1.00 63.31 H new ATOM 297 N GLY A 22 2.777 -10.320 -10.979 1.00 45.41 N ATOM 298 CA GLY A 22 3.440 -10.647 -12.227 1.00 34.14 C ATOM 299 C GLY A 22 3.207 -9.601 -13.299 1.00 73.32 C ATOM 300 O GLY A 22 2.410 -8.680 -13.117 1.00 61.24 O ATOM 0 H GLY A 22 1.925 -9.768 -11.078 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.511 -10.749 -12.050 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.082 -11.613 -12.583 1.00 34.14 H new ATOM 304 N LYS A 23 3.907 -9.739 -14.420 1.00 3.23 N ATOM 305 CA LYS A 23 3.775 -8.798 -15.526 1.00 20.35 C ATOM 306 C LYS A 23 2.310 -8.615 -15.912 1.00 22.43 C ATOM 307 O LYS A 23 1.640 -9.567 -16.312 1.00 2.32 O ATOM 308 CB LYS A 23 4.576 -9.285 -16.736 1.00 72.33 C ATOM 309 CG LYS A 23 4.658 -8.268 -17.861 1.00 64.12 C ATOM 310 CD LYS A 23 5.438 -8.810 -19.047 1.00 52.32 C ATOM 311 CE LYS A 23 4.570 -9.697 -19.926 1.00 45.02 C ATOM 312 NZ LYS A 23 3.731 -8.899 -20.863 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.572 -10.494 -14.587 1.00 3.23 H new ATOM 0 HA LYS A 23 4.170 -7.836 -15.201 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.586 -9.540 -16.414 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.122 -10.200 -17.117 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.652 -7.995 -18.180 1.00 64.12 H new ATOM 0 HG3 LYS A 23 5.135 -7.358 -17.496 1.00 64.12 H new ATOM 0 HD2 LYS A 23 5.828 -7.981 -19.637 1.00 52.32 H new ATOM 0 HD3 LYS A 23 6.297 -9.378 -18.690 1.00 52.32 H new ATOM 0 HE2 LYS A 23 5.204 -10.376 -20.495 1.00 45.02 H new ATOM 0 HE3 LYS A 23 3.927 -10.313 -19.298 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 3.154 -9.540 -21.444 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 3.107 -8.269 -20.320 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 4.345 -8.330 -21.480 1.00 51.44 H new ATOM 326 N GLY A 24 1.820 -7.385 -15.793 1.00 4.40 N ATOM 327 CA GLY A 24 0.439 -7.101 -16.135 1.00 75.05 C ATOM 328 C GLY A 24 -0.442 -6.944 -14.911 1.00 42.01 C ATOM 329 O GLY A 24 -1.517 -6.350 -14.984 1.00 52.53 O ATOM 0 H GLY A 24 2.355 -6.580 -15.466 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.396 -6.188 -16.729 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.049 -7.906 -16.758 1.00 75.05 H new ATOM 333 N ARG A 25 0.015 -7.481 -13.784 1.00 15.22 N ATOM 334 CA ARG A 25 -0.740 -7.400 -12.539 1.00 10.45 C ATOM 335 C ARG A 25 -0.316 -6.182 -11.724 1.00 52.41 C ATOM 336 O ARG A 25 0.844 -6.055 -11.335 1.00 73.24 O ATOM 337 CB ARG A 25 -0.542 -8.673 -11.714 1.00 71.43 C ATOM 338 CG ARG A 25 -0.569 -9.947 -12.544 1.00 22.35 C ATOM 339 CD ARG A 25 -1.167 -11.107 -11.763 1.00 4.34 C ATOM 340 NE ARG A 25 -1.825 -12.074 -12.637 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.173 -12.868 -13.478 1.00 43.12 C ATOM 342 NH1 ARG A 25 0.149 -12.812 -13.558 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.844 -13.721 -14.241 1.00 50.14 N ATOM 0 H ARG A 25 0.903 -7.976 -13.708 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.796 -7.298 -12.790 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.411 -8.611 -11.189 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.321 -8.728 -10.954 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.150 -9.780 -13.451 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.444 -10.201 -12.856 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.381 -11.606 -11.197 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -1.887 -10.724 -11.039 1.00 4.34 H new ATOM 0 HE ARG A 25 -2.842 -12.143 -12.599 1.00 25.31 H new ATOM 0 HH11 ARG A 25 0.668 -12.158 -12.973 1.00 62.53 H new ATOM 0 HH12 ARG A 25 0.647 -13.423 -14.205 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -2.861 -13.767 -14.182 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -1.343 -14.331 -14.887 1.00 50.14 H new ATOM 357 N GLY A 26 -1.266 -5.286 -11.468 1.00 12.23 N ATOM 358 CA GLY A 26 -0.971 -4.091 -10.701 1.00 3.25 C ATOM 359 C GLY A 26 -1.146 -2.823 -11.514 1.00 24.32 C ATOM 360 O GLY A 26 -1.500 -2.875 -12.692 1.00 11.13 O ATOM 0 H GLY A 26 -2.234 -5.368 -11.779 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.623 -4.053 -9.829 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.053 -4.144 -10.331 1.00 3.25 H new ATOM 364 N LYS A 27 -0.897 -1.680 -10.885 1.00 24.11 N ATOM 365 CA LYS A 27 -1.028 -0.392 -11.557 1.00 32.04 C ATOM 366 C LYS A 27 -0.189 0.673 -10.859 1.00 61.25 C ATOM 367 O LYS A 27 0.060 0.593 -9.655 1.00 41.23 O ATOM 368 CB LYS A 27 -2.495 0.041 -11.592 1.00 32.44 C ATOM 369 CG LYS A 27 -2.899 0.715 -12.891 1.00 22.41 C ATOM 370 CD LYS A 27 -4.329 0.371 -13.276 1.00 55.25 C ATOM 371 CE LYS A 27 -4.401 -0.946 -14.033 1.00 3.41 C ATOM 372 NZ LYS A 27 -5.701 -1.109 -14.740 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.603 -1.619 -9.910 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.664 -0.504 -12.578 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.127 -0.833 -11.434 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.683 0.724 -10.764 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.799 1.795 -12.788 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.222 0.407 -13.688 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -4.944 0.310 -12.378 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -4.743 1.169 -13.892 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -3.586 -0.995 -14.755 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -4.260 -1.773 -13.337 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -5.738 -2.047 -15.188 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -6.481 -1.020 -14.058 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -5.794 -0.374 -15.469 1.00 54.24 H new ATOM 386 N CYS A 28 0.244 1.672 -11.621 1.00 33.30 N ATOM 387 CA CYS A 28 1.055 2.755 -11.077 1.00 64.20 C ATOM 388 C CYS A 28 0.224 4.024 -10.908 1.00 13.13 C ATOM 389 O CYS A 28 -0.147 4.670 -11.889 1.00 62.20 O ATOM 390 CB CYS A 28 2.252 3.033 -11.988 1.00 65.11 C ATOM 391 SG CYS A 28 3.489 4.160 -11.268 1.00 14.21 S ATOM 0 H CYS A 28 0.046 1.754 -12.618 1.00 33.30 H new ATOM 0 HA CYS A 28 1.418 2.446 -10.097 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.736 2.088 -12.232 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.891 3.458 -12.925 1.00 65.11 H new ATOM 396 N TYR A 29 -0.063 4.375 -9.660 1.00 12.13 N ATOM 397 CA TYR A 29 -0.850 5.566 -9.362 1.00 54.10 C ATOM 398 C TYR A 29 -0.112 6.480 -8.390 1.00 74.01 C ATOM 399 O TYR A 29 0.002 6.179 -7.202 1.00 21.41 O ATOM 400 CB TYR A 29 -2.209 5.171 -8.778 1.00 42.54 C ATOM 401 CG TYR A 29 -3.142 4.541 -9.787 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.564 3.225 -9.645 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.603 5.263 -10.881 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.417 2.646 -10.565 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.457 4.692 -11.805 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.861 3.383 -11.643 1.00 13.41 C ATOM 407 OH TYR A 29 -5.711 2.810 -12.560 1.00 30.43 O ATOM 0 H TYR A 29 0.238 3.852 -8.838 1.00 12.13 H new ATOM 0 HA TYR A 29 -1.006 6.110 -10.294 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.052 4.473 -7.955 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.686 6.057 -8.358 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.220 2.645 -8.802 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.288 6.288 -11.011 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.735 1.621 -10.441 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.806 5.267 -12.650 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.929 3.464 -13.257 1.00 30.43 H new ATOM 417 N GLY A 30 0.389 7.598 -8.903 1.00 73.23 N ATOM 418 CA GLY A 30 1.112 8.540 -8.068 1.00 75.55 C ATOM 419 C GLY A 30 2.518 8.074 -7.750 1.00 55.41 C ATOM 420 O GLY A 30 3.101 7.259 -8.465 1.00 44.54 O ATOM 0 H GLY A 30 0.308 7.869 -9.883 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.158 9.506 -8.571 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.564 8.691 -7.138 1.00 75.55 H new ATOM 424 N PRO A 31 3.086 8.598 -6.654 1.00 73.33 N ATOM 425 CA PRO A 31 4.440 8.246 -6.218 1.00 43.14 C ATOM 426 C PRO A 31 4.528 6.815 -5.698 1.00 12.34 C ATOM 427 O PRO A 31 5.611 6.233 -5.637 1.00 71.01 O ATOM 428 CB PRO A 31 4.721 9.243 -5.091 1.00 11.54 C ATOM 429 CG PRO A 31 3.376 9.615 -4.571 1.00 21.14 C ATOM 430 CD PRO A 31 2.449 9.576 -5.755 1.00 72.01 C ATOM 0 HA PRO A 31 5.157 8.295 -7.037 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.337 8.796 -4.311 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.258 10.117 -5.460 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.051 8.919 -3.797 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.392 10.608 -4.121 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.444 9.264 -5.469 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.357 10.555 -6.226 1.00 72.01 H new ATOM 438 N GLN A 32 3.382 6.254 -5.327 1.00 24.42 N ATOM 439 CA GLN A 32 3.331 4.890 -4.812 1.00 72.22 C ATOM 440 C GLN A 32 2.640 3.959 -5.804 1.00 34.31 C ATOM 441 O GLN A 32 1.765 4.381 -6.561 1.00 54.23 O ATOM 442 CB GLN A 32 2.601 4.857 -3.469 1.00 24.33 C ATOM 443 CG GLN A 32 3.173 5.820 -2.441 1.00 54.33 C ATOM 444 CD GLN A 32 2.560 5.638 -1.066 1.00 11.12 C ATOM 445 OE1 GLN A 32 2.036 4.571 -0.744 1.00 63.11 O ATOM 446 NE2 GLN A 32 2.623 6.681 -0.247 1.00 54.22 N ATOM 0 H GLN A 32 2.477 6.722 -5.373 1.00 24.42 H new ATOM 0 HA GLN A 32 4.355 4.543 -4.669 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.549 5.094 -3.631 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.642 3.844 -3.068 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.252 5.677 -2.376 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.007 6.844 -2.776 1.00 54.33 H new ATOM 0 HE21 GLN A 32 3.067 7.546 -0.556 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.228 6.617 0.691 1.00 54.22 H new ATOM 455 N CYS A 33 3.039 2.692 -5.795 1.00 31.22 N ATOM 456 CA CYS A 33 2.460 1.701 -6.694 1.00 4.23 C ATOM 457 C CYS A 33 1.257 1.018 -6.047 1.00 42.43 C ATOM 458 O CYS A 33 1.378 0.383 -5.000 1.00 3.41 O ATOM 459 CB CYS A 33 3.508 0.654 -7.077 1.00 45.11 C ATOM 460 SG CYS A 33 2.836 -0.771 -7.989 1.00 44.02 S ATOM 0 H CYS A 33 3.762 2.327 -5.175 1.00 31.22 H new ATOM 0 HA CYS A 33 2.125 2.216 -7.594 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.277 1.131 -7.685 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.995 0.295 -6.171 1.00 45.11 H new ATOM 465 N LEU A 34 0.097 1.155 -6.680 1.00 13.22 N ATOM 466 CA LEU A 34 -1.129 0.552 -6.168 1.00 63.23 C ATOM 467 C LEU A 34 -1.549 -0.637 -7.025 1.00 51.42 C ATOM 468 O LEU A 34 -1.794 -0.497 -8.224 1.00 24.01 O ATOM 469 CB LEU A 34 -2.253 1.589 -6.128 1.00 32.10 C ATOM 470 CG LEU A 34 -1.875 2.966 -5.582 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.067 3.910 -5.645 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.359 2.852 -4.155 1.00 70.22 C ATOM 0 H LEU A 34 -0.020 1.678 -7.548 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.935 0.197 -5.156 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.641 1.715 -7.139 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.067 1.191 -5.522 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.078 3.375 -6.203 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.780 4.885 -5.252 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.392 4.017 -6.680 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.884 3.505 -5.048 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -1.095 3.842 -3.783 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -2.134 2.421 -3.521 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.478 2.211 -4.137 1.00 70.22 H new ATOM 484 N CYS A 35 -1.634 -1.809 -6.403 1.00 55.40 N ATOM 485 CA CYS A 35 -2.026 -3.023 -7.107 1.00 1.13 C ATOM 486 C CYS A 35 -3.543 -3.093 -7.267 1.00 11.13 C ATOM 487 O CYS A 35 -4.289 -2.544 -6.456 1.00 45.25 O ATOM 488 CB CYS A 35 -1.525 -4.258 -6.356 1.00 3.52 C ATOM 489 SG CYS A 35 0.237 -4.187 -5.901 1.00 24.35 S ATOM 0 H CYS A 35 -1.436 -1.943 -5.411 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.573 -3.000 -8.098 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.118 -4.385 -5.450 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.694 -5.140 -6.974 1.00 3.52 H new ATOM 494 N ARG A 36 -3.990 -3.770 -8.319 1.00 44.14 N ATOM 495 CA ARG A 36 -5.416 -3.911 -8.587 1.00 13.02 C ATOM 496 C ARG A 36 -6.145 -4.473 -7.371 1.00 4.24 C ATOM 497 O ARG A 36 -7.344 -4.751 -7.427 1.00 54.12 O ATOM 498 CB ARG A 36 -5.643 -4.820 -9.797 1.00 3.14 C ATOM 499 CG ARG A 36 -5.717 -4.070 -11.117 1.00 65.30 C ATOM 500 CD ARG A 36 -7.148 -3.688 -11.461 1.00 44.00 C ATOM 501 NE ARG A 36 -7.340 -3.523 -12.899 1.00 13.52 N ATOM 502 CZ ARG A 36 -7.373 -4.537 -13.757 1.00 42.43 C ATOM 503 NH1 ARG A 36 -7.227 -5.781 -13.325 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -7.551 -4.306 -15.052 1.00 4.52 N ATOM 0 H ARG A 36 -3.385 -4.230 -9.000 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.818 -2.922 -8.805 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -4.836 -5.550 -9.849 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -6.568 -5.378 -9.653 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -5.103 -3.171 -11.061 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -5.303 -4.690 -11.913 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -7.827 -4.456 -11.090 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -7.408 -2.760 -10.952 1.00 44.00 H new ATOM 0 HE ARG A 36 -7.455 -2.578 -13.265 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -7.089 -5.963 -12.331 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -7.253 -6.557 -13.987 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -7.663 -3.350 -15.389 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -7.576 -5.085 -15.710 1.00 4.52 H new