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 -143:sc= -2.8 (180deg=-2.13) USER MOD Set 1.2: A 12 MET CE :methyl -127:sc= -3.92 (180deg=-2.04) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 136:sc= -0.169 (180deg=-0.928) 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= -0.129 X(o=-0.13,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.176 K(o=-0.18,f=-2.2!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -151:sc=-0.00478 (180deg=-0.442) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0152 K(o=-0.015,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.623 0.189 0.108 1.00 61.14 N ATOM 2 CA MET A 1 2.241 0.076 -1.208 1.00 54.30 C ATOM 3 C MET A 1 3.331 -0.993 -1.206 1.00 10.41 C ATOM 4 O MET A 1 4.109 -1.099 -0.258 1.00 3.43 O ATOM 5 CB MET A 1 2.832 1.421 -1.634 1.00 20.22 C ATOM 6 CG MET A 1 3.866 1.967 -0.662 1.00 1.40 C ATOM 7 SD MET A 1 5.551 1.512 -1.114 1.00 51.55 S ATOM 8 CE MET A 1 6.439 2.998 -0.651 1.00 35.22 C ATOM 0 H1 MET A 1 1.511 1.193 0.354 1.00 61.14 H new ATOM 0 H2 MET A 1 0.690 -0.270 0.094 1.00 61.14 H new ATOM 0 H3 MET A 1 2.227 -0.276 0.816 1.00 61.14 H new ATOM 0 HA MET A 1 1.470 -0.216 -1.921 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.291 1.312 -2.616 1.00 20.22 H new ATOM 0 HB3 MET A 1 2.025 2.146 -1.738 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.785 3.053 -0.623 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.650 1.595 0.340 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.499 2.872 -0.870 1.00 35.22 H new ATOM 0 HE2 MET A 1 6.050 3.845 -1.216 1.00 35.22 H new ATOM 0 HE3 MET A 1 6.309 3.182 0.415 1.00 35.22 H new ATOM 18 N CYS A 2 3.380 -1.783 -2.274 1.00 65.22 N ATOM 19 CA CYS A 2 4.372 -2.843 -2.395 1.00 20.05 C ATOM 20 C CYS A 2 5.749 -2.267 -2.714 1.00 4.54 C ATOM 21 O CYS A 2 6.769 -2.778 -2.251 1.00 4.35 O ATOM 22 CB CYS A 2 3.958 -3.835 -3.484 1.00 63.23 C ATOM 23 SG CYS A 2 4.915 -5.385 -3.482 1.00 13.21 S ATOM 0 H CYS A 2 2.744 -1.708 -3.068 1.00 65.22 H new ATOM 0 HA CYS A 2 4.428 -3.364 -1.439 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.901 -4.073 -3.361 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.066 -3.356 -4.457 1.00 63.23 H new ATOM 28 N MET A 3 5.769 -1.199 -3.505 1.00 45.01 N ATOM 29 CA MET A 3 7.019 -0.552 -3.884 1.00 52.23 C ATOM 30 C MET A 3 6.767 0.863 -4.395 1.00 23.10 C ATOM 31 O MET A 3 5.687 1.186 -4.889 1.00 20.11 O ATOM 32 CB MET A 3 7.739 -1.373 -4.955 1.00 74.12 C ATOM 33 CG MET A 3 7.152 -1.204 -6.347 1.00 63.41 C ATOM 34 SD MET A 3 8.042 -2.151 -7.596 1.00 2.44 S ATOM 35 CE MET A 3 9.707 -1.532 -7.369 1.00 45.55 C ATOM 0 H MET A 3 4.933 -0.764 -3.896 1.00 45.01 H new ATOM 0 HA MET A 3 7.650 -0.491 -2.997 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.790 -1.086 -4.976 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.702 -2.427 -4.679 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.107 -1.515 -6.337 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.167 -0.148 -6.618 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.202 -1.455 -8.337 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.669 -0.548 -6.902 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.265 -2.216 -6.730 1.00 45.55 H new ATOM 45 N PRO A 4 7.784 1.728 -4.273 1.00 22.41 N ATOM 46 CA PRO A 4 7.696 3.122 -4.718 1.00 23.31 C ATOM 47 C PRO A 4 7.644 3.243 -6.237 1.00 1.05 C ATOM 48 O PRO A 4 8.487 2.690 -6.943 1.00 42.21 O ATOM 49 CB PRO A 4 8.982 3.749 -4.174 1.00 25.11 C ATOM 50 CG PRO A 4 9.935 2.611 -4.047 1.00 51.45 C ATOM 51 CD PRO A 4 9.100 1.411 -3.694 1.00 11.41 C ATOM 0 HA PRO A 4 6.786 3.607 -4.364 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.366 4.513 -4.850 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.811 4.231 -3.212 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.477 2.449 -4.979 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.679 2.809 -3.276 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.514 0.495 -4.116 1.00 11.41 H new ATOM 0 HD3 PRO A 4 9.040 1.267 -2.615 1.00 11.41 H new ATOM 59 N CYS A 5 6.651 3.973 -6.734 1.00 4.23 N ATOM 60 CA CYS A 5 6.489 4.168 -8.169 1.00 74.20 C ATOM 61 C CYS A 5 6.930 5.570 -8.581 1.00 64.10 C ATOM 62 O CYS A 5 7.174 6.429 -7.735 1.00 15.51 O ATOM 63 CB CYS A 5 5.031 3.941 -8.575 1.00 42.42 C ATOM 64 SG CYS A 5 4.828 3.033 -10.141 1.00 30.21 S ATOM 0 H CYS A 5 5.946 4.439 -6.163 1.00 4.23 H new ATOM 0 HA CYS A 5 7.120 3.442 -8.682 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.525 3.392 -7.781 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.534 4.907 -8.661 1.00 42.42 H new ATOM 69 N PHE A 6 7.030 5.793 -9.887 1.00 61.31 N ATOM 70 CA PHE A 6 7.443 7.089 -10.412 1.00 11.13 C ATOM 71 C PHE A 6 6.723 7.399 -11.721 1.00 22.31 C ATOM 72 O PHE A 6 6.648 6.558 -12.617 1.00 51.14 O ATOM 73 CB PHE A 6 8.957 7.116 -10.631 1.00 13.01 C ATOM 74 CG PHE A 6 9.746 7.147 -9.353 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.236 8.344 -8.854 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.999 5.980 -8.651 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.962 8.375 -7.679 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.725 6.005 -7.474 1.00 22.35 C ATOM 79 CZ PHE A 6 11.207 7.204 -6.988 1.00 34.35 C ATOM 0 H PHE A 6 6.831 5.093 -10.601 1.00 61.31 H new ATOM 0 HA PHE A 6 7.175 7.851 -9.680 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.249 6.238 -11.208 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.214 7.990 -11.229 1.00 13.01 H new ATOM 0 HD1 PHE A 6 10.048 9.263 -9.390 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.625 5.039 -9.027 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.338 9.314 -7.301 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.915 5.088 -6.936 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.774 7.226 -6.069 1.00 34.35 H new ATOM 89 N THR A 7 6.194 8.615 -11.825 1.00 52.30 N ATOM 90 CA THR A 7 5.479 9.038 -13.023 1.00 12.52 C ATOM 91 C THR A 7 6.448 9.381 -14.149 1.00 73.14 C ATOM 92 O THR A 7 6.167 9.130 -15.321 1.00 53.32 O ATOM 93 CB THR A 7 4.583 10.258 -12.740 1.00 60.31 C ATOM 94 OG1 THR A 7 5.369 11.329 -12.205 1.00 62.32 O ATOM 95 CG2 THR A 7 3.472 9.901 -11.766 1.00 21.32 C ATOM 0 H THR A 7 6.248 9.324 -11.094 1.00 52.30 H new ATOM 0 HA THR A 7 4.852 8.201 -13.330 1.00 12.52 H new ATOM 0 HB THR A 7 4.131 10.574 -13.680 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.792 12.102 -12.029 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.853 10.779 -11.582 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.858 9.106 -12.190 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.907 9.561 -10.826 1.00 21.32 H new ATOM 103 N THR A 8 7.589 9.957 -13.786 1.00 1.00 N ATOM 104 CA THR A 8 8.599 10.335 -14.767 1.00 60.33 C ATOM 105 C THR A 8 9.311 9.108 -15.324 1.00 53.42 C ATOM 106 O THR A 8 9.870 9.148 -16.420 1.00 64.45 O ATOM 107 CB THR A 8 9.645 11.288 -14.156 1.00 54.50 C ATOM 108 OG1 THR A 8 10.538 11.752 -15.174 1.00 44.03 O ATOM 109 CG2 THR A 8 10.437 10.592 -13.059 1.00 4.11 C ATOM 0 H THR A 8 7.837 10.172 -12.820 1.00 1.00 H new ATOM 0 HA THR A 8 8.078 10.848 -15.576 1.00 60.33 H new ATOM 0 HB THR A 8 9.119 12.137 -13.719 1.00 54.50 H new ATOM 0 HG1 THR A 8 11.199 12.358 -14.778 1.00 44.03 H new ATOM 0 HG21 THR A 8 11.169 11.285 -12.643 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.758 10.265 -12.271 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.952 9.727 -13.476 1.00 4.11 H new ATOM 117 N ASP A 9 9.286 8.019 -14.563 1.00 21.34 N ATOM 118 CA ASP A 9 9.929 6.779 -14.984 1.00 12.04 C ATOM 119 C ASP A 9 8.964 5.914 -15.790 1.00 61.42 C ATOM 120 O ASP A 9 7.823 5.692 -15.381 1.00 12.44 O ATOM 121 CB ASP A 9 10.433 6.003 -13.766 1.00 52.22 C ATOM 122 CG ASP A 9 11.497 6.761 -12.997 1.00 4.24 C ATOM 123 OD1 ASP A 9 12.657 6.300 -12.979 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.170 7.816 -12.414 1.00 44.10 O1- ATOM 0 H ASP A 9 8.828 7.970 -13.653 1.00 21.34 H new ATOM 0 HA ASP A 9 10.777 7.035 -15.619 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.595 5.787 -13.104 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.837 5.044 -14.091 1.00 52.22 H new ATOM 129 N HIS A 10 9.430 5.428 -16.937 1.00 43.01 N ATOM 130 CA HIS A 10 8.608 4.588 -17.800 1.00 62.24 C ATOM 131 C HIS A 10 8.850 3.110 -17.509 1.00 53.43 C ATOM 132 O HIS A 10 7.932 2.294 -17.589 1.00 31.54 O ATOM 133 CB HIS A 10 8.906 4.885 -19.270 1.00 31.21 C ATOM 134 CG HIS A 10 8.422 6.229 -19.719 1.00 13.22 C ATOM 135 ND1 HIS A 10 7.721 6.424 -20.891 1.00 61.15 N ATOM 136 CD2 HIS A 10 8.537 7.450 -19.145 1.00 41.34 C ATOM 137 CE1 HIS A 10 7.430 7.705 -21.020 1.00 72.53 C ATOM 138 NE2 HIS A 10 7.913 8.350 -19.974 1.00 64.11 N ATOM 0 H HIS A 10 10.371 5.602 -17.289 1.00 43.01 H new ATOM 0 HA HIS A 10 7.561 4.814 -17.596 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.982 4.822 -19.434 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.443 4.116 -19.889 1.00 31.21 H new ATOM 0 HD2 HIS A 10 9.028 7.674 -18.210 1.00 41.34 H new ATOM 0 HE1 HIS A 10 6.889 8.150 -21.842 1.00 72.53 H new ATOM 0 HE2 HIS A 10 7.835 9.353 -19.808 1.00 64.11 H new ATOM 146 N GLN A 11 10.091 2.773 -17.173 1.00 53.33 N ATOM 147 CA GLN A 11 10.452 1.393 -16.871 1.00 74.14 C ATOM 148 C GLN A 11 10.074 1.031 -15.439 1.00 32.21 C ATOM 149 O GLN A 11 10.036 -0.144 -15.076 1.00 21.34 O ATOM 150 CB GLN A 11 11.952 1.178 -17.085 1.00 43.54 C ATOM 151 CG GLN A 11 12.824 2.090 -16.237 1.00 43.54 C ATOM 152 CD GLN A 11 14.198 1.506 -15.975 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.459 0.342 -16.279 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.087 2.314 -15.407 1.00 34.11 N ATOM 0 H GLN A 11 10.863 3.436 -17.103 1.00 53.33 H new ATOM 0 HA GLN A 11 9.898 0.743 -17.548 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.198 0.140 -16.859 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.187 1.339 -18.137 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.932 3.052 -16.738 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.327 2.280 -15.286 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.828 3.272 -15.172 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.028 1.976 -15.207 1.00 34.11 H new ATOM 163 N MET A 12 9.794 2.049 -14.631 1.00 45.43 N ATOM 164 CA MET A 12 9.417 1.836 -13.239 1.00 41.10 C ATOM 165 C MET A 12 8.132 1.020 -13.142 1.00 14.12 C ATOM 166 O MET A 12 8.014 0.128 -12.302 1.00 20.41 O ATOM 167 CB MET A 12 9.239 3.179 -12.526 1.00 13.42 C ATOM 168 CG MET A 12 8.815 3.044 -11.073 1.00 3.42 C ATOM 169 SD MET A 12 10.156 2.473 -10.010 1.00 34.23 S ATOM 170 CE MET A 12 9.391 1.050 -9.236 1.00 44.15 C ATOM 0 H MET A 12 9.821 3.028 -14.916 1.00 45.43 H new ATOM 0 HA MET A 12 10.217 1.278 -12.753 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.177 3.733 -12.572 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.494 3.769 -13.060 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.455 4.008 -10.712 1.00 3.42 H new ATOM 0 HG3 MET A 12 7.980 2.346 -11.005 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.477 1.135 -8.153 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.338 1.007 -9.514 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.892 0.141 -9.570 1.00 44.15 H new ATOM 180 N ALA A 13 7.171 1.334 -14.004 1.00 20.32 N ATOM 181 CA ALA A 13 5.895 0.628 -14.016 1.00 61.02 C ATOM 182 C ALA A 13 6.103 -0.880 -14.096 1.00 65.44 C ATOM 183 O ALA A 13 5.350 -1.653 -13.502 1.00 61.00 O ATOM 184 CB ALA A 13 5.039 1.107 -15.179 1.00 41.50 C ATOM 0 H ALA A 13 7.251 2.072 -14.703 1.00 20.32 H new ATOM 0 HA ALA A 13 5.377 0.848 -13.082 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.089 0.572 -15.176 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.853 2.176 -15.078 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.560 0.916 -16.117 1.00 41.50 H new ATOM 190 N ARG A 14 7.127 -1.294 -14.835 1.00 61.42 N ATOM 191 CA ARG A 14 7.433 -2.711 -14.993 1.00 4.12 C ATOM 192 C ARG A 14 7.540 -3.399 -13.637 1.00 73.12 C ATOM 193 O ARG A 14 6.926 -4.441 -13.407 1.00 51.32 O ATOM 194 CB ARG A 14 8.737 -2.889 -15.773 1.00 70.30 C ATOM 195 CG ARG A 14 8.679 -3.997 -16.812 1.00 3.53 C ATOM 196 CD ARG A 14 10.003 -4.739 -16.910 1.00 31.05 C ATOM 197 NE ARG A 14 10.778 -4.323 -18.075 1.00 71.02 N ATOM 198 CZ ARG A 14 10.462 -4.649 -19.324 1.00 73.14 C ATOM 199 NH1 ARG A 14 9.389 -5.390 -19.566 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 11.217 -4.233 -20.331 1.00 43.21 N ATOM 0 H ARG A 14 7.759 -0.668 -15.334 1.00 61.42 H new ATOM 0 HA ARG A 14 6.618 -3.173 -15.551 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.985 -1.950 -16.269 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.544 -3.102 -15.072 1.00 70.30 H new ATOM 0 HG2 ARG A 14 7.886 -4.699 -16.553 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.425 -3.573 -17.784 1.00 3.53 H new ATOM 0 HD2 ARG A 14 10.585 -4.563 -16.006 1.00 31.05 H new ATOM 0 HD3 ARG A 14 9.815 -5.811 -16.964 1.00 31.05 H new ATOM 0 HE ARG A 14 11.608 -3.750 -17.922 1.00 71.02 H new ATOM 0 HH11 ARG A 14 8.805 -5.710 -18.793 1.00 12.21 H new ATOM 0 HH12 ARG A 14 9.147 -5.640 -20.525 1.00 12.21 H new ATOM 0 HH21 ARG A 14 12.042 -3.662 -20.148 1.00 43.21 H new ATOM 0 HH22 ARG A 14 10.973 -4.484 -21.289 1.00 43.21 H new ATOM 214 N LYS A 15 8.323 -2.810 -12.740 1.00 53.05 N ATOM 215 CA LYS A 15 8.510 -3.365 -11.405 1.00 32.42 C ATOM 216 C LYS A 15 7.230 -3.252 -10.583 1.00 33.31 C ATOM 217 O LYS A 15 6.859 -4.178 -9.863 1.00 53.12 O ATOM 218 CB LYS A 15 9.655 -2.644 -10.687 1.00 1.14 C ATOM 219 CG LYS A 15 11.010 -2.856 -11.339 1.00 62.52 C ATOM 220 CD LYS A 15 11.993 -1.765 -10.947 1.00 62.43 C ATOM 221 CE LYS A 15 11.811 -0.519 -11.800 1.00 42.23 C ATOM 222 NZ LYS A 15 13.116 0.085 -12.184 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.839 -1.947 -12.914 1.00 53.05 H new ATOM 0 HA LYS A 15 8.761 -4.421 -11.510 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.439 -1.576 -10.657 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.700 -2.989 -9.654 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.408 -3.828 -11.047 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.895 -2.872 -12.423 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.856 -1.511 -9.896 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.012 -2.136 -11.055 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.250 -0.773 -12.699 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.219 0.214 -11.251 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 12.949 0.932 -12.765 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.641 0.351 -11.327 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.671 -0.605 -12.730 1.00 31.31 H new ATOM 236 N CYS A 16 6.558 -2.111 -10.697 1.00 3.31 N ATOM 237 CA CYS A 16 5.319 -1.876 -9.967 1.00 42.35 C ATOM 238 C CYS A 16 4.346 -3.036 -10.159 1.00 44.12 C ATOM 239 O CYS A 16 3.614 -3.405 -9.241 1.00 25.33 O ATOM 240 CB CYS A 16 4.669 -0.570 -10.427 1.00 33.01 C ATOM 241 SG CYS A 16 2.941 -0.367 -9.887 1.00 23.31 S ATOM 0 H CYS A 16 6.852 -1.334 -11.289 1.00 3.31 H new ATOM 0 HA CYS A 16 5.561 -1.799 -8.907 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.256 0.268 -10.051 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.706 -0.522 -11.515 1.00 33.01 H new ATOM 246 N ASP A 17 4.345 -3.606 -11.360 1.00 30.21 N ATOM 247 CA ASP A 17 3.465 -4.726 -11.673 1.00 74.33 C ATOM 248 C ASP A 17 4.013 -6.028 -11.097 1.00 20.44 C ATOM 249 O ASP A 17 3.254 -6.890 -10.653 1.00 54.11 O ATOM 250 CB ASP A 17 3.290 -4.856 -13.187 1.00 61.34 C ATOM 251 CG ASP A 17 2.969 -3.531 -13.849 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.478 -3.285 -14.964 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.207 -2.741 -13.255 1.00 73.12 O1- ATOM 0 H ASP A 17 4.943 -3.311 -12.132 1.00 30.21 H new ATOM 0 HA ASP A 17 2.494 -4.531 -11.218 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.203 -5.264 -13.621 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.491 -5.567 -13.398 1.00 61.34 H new ATOM 258 N ASP A 18 5.334 -6.163 -11.109 1.00 1.53 N ATOM 259 CA ASP A 18 5.984 -7.359 -10.588 1.00 43.23 C ATOM 260 C ASP A 18 5.734 -7.506 -9.091 1.00 73.15 C ATOM 261 O ASP A 18 5.331 -8.570 -8.619 1.00 70.42 O ATOM 262 CB ASP A 18 7.488 -7.310 -10.865 1.00 12.25 C ATOM 263 CG ASP A 18 8.130 -8.683 -10.828 1.00 72.42 C ATOM 264 OD1 ASP A 18 8.936 -8.938 -9.909 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.823 -9.505 -11.717 1.00 1.52 O1- ATOM 0 H ASP A 18 5.976 -5.459 -11.474 1.00 1.53 H new ATOM 0 HA ASP A 18 5.557 -8.224 -11.095 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.660 -6.858 -11.842 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.969 -6.667 -10.128 1.00 12.25 H new ATOM 270 N CYS A 19 5.977 -6.432 -8.348 1.00 74.32 N ATOM 271 CA CYS A 19 5.779 -6.439 -6.903 1.00 61.35 C ATOM 272 C CYS A 19 4.367 -6.896 -6.550 1.00 64.12 C ATOM 273 O CYS A 19 4.153 -7.565 -5.538 1.00 71.41 O ATOM 274 CB CYS A 19 6.036 -5.047 -6.325 1.00 12.25 C ATOM 275 SG CYS A 19 6.561 -5.050 -4.580 1.00 61.50 S ATOM 0 H CYS A 19 6.312 -5.544 -8.723 1.00 74.32 H new ATOM 0 HA CYS A 19 6.489 -7.142 -6.468 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.802 -4.553 -6.923 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.127 -4.453 -6.418 1.00 12.25 H new ATOM 280 N CYS A 20 3.405 -6.532 -7.390 1.00 43.21 N ATOM 281 CA CYS A 20 2.013 -6.903 -7.169 1.00 13.54 C ATOM 282 C CYS A 20 1.801 -8.393 -7.420 1.00 3.21 C ATOM 283 O CYS A 20 0.904 -9.009 -6.846 1.00 31.20 O ATOM 284 CB CYS A 20 1.093 -6.086 -8.078 1.00 71.44 C ATOM 285 SG CYS A 20 1.073 -4.303 -7.705 1.00 62.14 S ATOM 0 H CYS A 20 3.564 -5.979 -8.232 1.00 43.21 H new ATOM 0 HA CYS A 20 1.768 -6.688 -6.129 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.404 -6.226 -9.113 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.078 -6.475 -7.995 1.00 71.44 H new ATOM 290 N GLY A 21 2.634 -8.966 -8.283 1.00 71.21 N ATOM 291 CA GLY A 21 2.522 -10.379 -8.595 1.00 63.31 C ATOM 292 C GLY A 21 3.290 -10.759 -9.845 1.00 31.25 C ATOM 293 O GLY A 21 4.321 -11.426 -9.770 1.00 4.44 O ATOM 0 H GLY A 21 3.384 -8.477 -8.772 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.892 -10.964 -7.753 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.471 -10.637 -8.725 1.00 63.31 H new ATOM 297 N GLY A 22 2.786 -10.336 -11.000 1.00 45.41 N ATOM 298 CA GLY A 22 3.443 -10.647 -12.256 1.00 34.14 C ATOM 299 C GLY A 22 3.205 -9.588 -13.313 1.00 73.32 C ATOM 300 O GLY A 22 2.403 -8.674 -13.119 1.00 61.24 O ATOM 0 H GLY A 22 1.934 -9.783 -11.088 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.515 -10.751 -12.086 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.083 -11.609 -12.622 1.00 34.14 H new ATOM 304 N LYS A 23 3.905 -9.707 -14.437 1.00 3.23 N ATOM 305 CA LYS A 23 3.767 -8.753 -15.531 1.00 20.35 C ATOM 306 C LYS A 23 2.301 -8.573 -15.915 1.00 22.43 C ATOM 307 O LYS A 23 1.636 -9.523 -16.325 1.00 2.32 O ATOM 308 CB LYS A 23 4.570 -9.220 -16.747 1.00 72.33 C ATOM 309 CG LYS A 23 4.504 -8.262 -17.924 1.00 64.12 C ATOM 310 CD LYS A 23 5.396 -7.051 -17.709 1.00 52.32 C ATOM 311 CE LYS A 23 4.643 -5.917 -17.030 1.00 45.02 C ATOM 312 NZ LYS A 23 5.102 -4.584 -17.506 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.574 -10.456 -14.614 1.00 3.23 H new ATOM 0 HA LYS A 23 4.156 -7.793 -15.193 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.612 -9.352 -16.455 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.201 -10.196 -17.063 1.00 72.33 H new ATOM 0 HG2 LYS A 23 4.807 -8.781 -18.834 1.00 64.12 H new ATOM 0 HG3 LYS A 23 3.475 -7.935 -18.071 1.00 64.12 H new ATOM 0 HD2 LYS A 23 6.255 -7.334 -17.101 1.00 52.32 H new ATOM 0 HD3 LYS A 23 5.784 -6.708 -18.668 1.00 52.32 H new ATOM 0 HE2 LYS A 23 3.575 -6.024 -17.222 1.00 45.02 H new ATOM 0 HE3 LYS A 23 4.781 -5.985 -15.951 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 4.973 -3.882 -16.750 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 6.109 -4.635 -17.763 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 4.546 -4.302 -18.339 1.00 51.44 H new ATOM 326 N GLY A 24 1.806 -7.347 -15.779 1.00 4.40 N ATOM 327 CA GLY A 24 0.423 -7.065 -16.117 1.00 75.05 C ATOM 328 C GLY A 24 -0.458 -6.931 -14.890 1.00 42.01 C ATOM 329 O GLY A 24 -1.538 -6.342 -14.954 1.00 52.53 O ATOM 0 H GLY A 24 2.337 -6.544 -15.441 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.375 -6.144 -16.698 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.037 -7.863 -16.752 1.00 75.05 H new ATOM 333 N ARG A 25 0.001 -7.480 -13.770 1.00 15.22 N ATOM 334 CA ARG A 25 -0.755 -7.421 -12.525 1.00 10.45 C ATOM 335 C ARG A 25 -0.352 -6.201 -11.702 1.00 52.41 C ATOM 336 O ARG A 25 0.806 -6.057 -11.311 1.00 73.24 O ATOM 337 CB ARG A 25 -0.532 -8.696 -11.708 1.00 71.43 C ATOM 338 CG ARG A 25 -0.557 -9.965 -12.543 1.00 22.35 C ATOM 339 CD ARG A 25 -1.123 -11.138 -11.757 1.00 4.34 C ATOM 340 NE ARG A 25 -0.793 -12.420 -12.372 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.262 -13.585 -11.940 1.00 43.12 C ATOM 342 NH1 ARG A 25 -2.078 -13.629 -10.896 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -0.916 -14.709 -12.553 1.00 50.14 N ATOM 0 H ARG A 25 0.893 -7.971 -13.699 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.813 -7.337 -12.775 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.428 -8.626 -11.196 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.300 -8.763 -10.937 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.158 -9.801 -13.438 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.453 -10.203 -12.876 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.734 -11.114 -10.739 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.206 -11.038 -11.687 1.00 4.34 H new ATOM 0 HE ARG A 25 -0.168 -12.421 -13.178 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.347 -12.767 -10.422 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -2.437 -14.525 -10.566 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -0.289 -14.679 -13.357 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -1.277 -15.603 -12.220 1.00 50.14 H new ATOM 357 N GLY A 26 -1.316 -5.322 -11.445 1.00 12.23 N ATOM 358 CA GLY A 26 -1.043 -4.125 -10.672 1.00 3.25 C ATOM 359 C GLY A 26 -1.174 -2.859 -11.495 1.00 24.32 C ATOM 360 O GLY A 26 -1.489 -2.913 -12.685 1.00 11.13 O ATOM 0 H GLY A 26 -2.282 -5.418 -11.759 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.730 -4.078 -9.827 1.00 3.25 H new ATOM 0 HA3 GLY A 26 -0.035 -4.184 -10.261 1.00 3.25 H new ATOM 364 N LYS A 27 -0.935 -1.716 -10.863 1.00 24.11 N ATOM 365 CA LYS A 27 -1.029 -0.430 -11.544 1.00 32.04 C ATOM 366 C LYS A 27 -0.203 0.629 -10.822 1.00 61.25 C ATOM 367 O LYS A 27 0.006 0.549 -9.611 1.00 41.23 O ATOM 368 CB LYS A 27 -2.490 0.019 -11.630 1.00 32.44 C ATOM 369 CG LYS A 27 -2.913 0.442 -13.026 1.00 22.41 C ATOM 370 CD LYS A 27 -2.489 1.870 -13.328 1.00 55.25 C ATOM 371 CE LYS A 27 -1.649 1.947 -14.593 1.00 3.41 C ATOM 372 NZ LYS A 27 -2.494 2.095 -15.811 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.674 -1.653 -9.879 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.632 -0.551 -12.552 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.132 -0.796 -11.296 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.647 0.851 -10.944 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.473 -0.232 -13.761 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -3.995 0.355 -13.121 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -3.373 2.497 -13.439 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -1.920 2.267 -12.487 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -0.962 2.791 -14.522 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -1.040 1.047 -14.680 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -1.885 2.144 -16.652 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -3.132 1.278 -15.892 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -3.056 2.967 -15.740 1.00 54.24 H new ATOM 386 N CYS A 28 0.262 1.623 -11.572 1.00 33.30 N ATOM 387 CA CYS A 28 1.065 2.700 -11.003 1.00 64.20 C ATOM 388 C CYS A 28 0.241 3.977 -10.865 1.00 13.13 C ATOM 389 O CYS A 28 -0.090 4.625 -11.858 1.00 62.20 O ATOM 390 CB CYS A 28 2.293 2.964 -11.877 1.00 65.11 C ATOM 391 SG CYS A 28 3.472 4.154 -11.160 1.00 14.21 S ATOM 0 H CYS A 28 0.097 1.705 -12.575 1.00 33.30 H new ATOM 0 HA CYS A 28 1.393 2.391 -10.011 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.809 2.020 -12.056 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.963 3.335 -12.847 1.00 65.11 H new ATOM 396 N TYR A 29 -0.086 4.332 -9.628 1.00 12.13 N ATOM 397 CA TYR A 29 -0.872 5.530 -9.359 1.00 54.10 C ATOM 398 C TYR A 29 -0.120 6.479 -8.431 1.00 74.01 C ATOM 399 O TYR A 29 -0.020 6.240 -7.228 1.00 21.41 O ATOM 400 CB TYR A 29 -2.219 5.153 -8.738 1.00 42.54 C ATOM 401 CG TYR A 29 -3.167 4.485 -9.708 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.646 3.203 -9.471 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.585 5.138 -10.862 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.512 2.589 -10.355 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.451 4.532 -11.751 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.912 3.258 -11.493 1.00 13.41 C ATOM 407 OH TYR A 29 -5.775 2.650 -12.376 1.00 30.43 O ATOM 0 H TYR A 29 0.181 3.807 -8.795 1.00 12.13 H new ATOM 0 HA TYR A 29 -1.046 6.040 -10.307 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.046 4.485 -7.894 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.691 6.052 -8.342 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.336 2.677 -8.580 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.226 6.136 -11.067 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.874 1.591 -10.156 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.765 5.053 -12.643 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.958 3.256 -13.124 1.00 30.43 H new ATOM 417 N GLY A 30 0.409 7.558 -9.001 1.00 73.23 N ATOM 418 CA GLY A 30 1.146 8.527 -8.212 1.00 75.55 C ATOM 419 C GLY A 30 2.544 8.054 -7.869 1.00 55.41 C ATOM 420 O GLY A 30 3.119 7.205 -8.549 1.00 44.54 O ATOM 0 H GLY A 30 0.340 7.778 -9.995 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.208 9.466 -8.762 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.599 8.732 -7.292 1.00 75.55 H new ATOM 424 N PRO A 31 3.114 8.612 -6.790 1.00 73.33 N ATOM 425 CA PRO A 31 4.462 8.257 -6.334 1.00 43.14 C ATOM 426 C PRO A 31 4.527 6.847 -5.760 1.00 12.34 C ATOM 427 O PRO A 31 5.602 6.255 -5.666 1.00 71.01 O ATOM 428 CB PRO A 31 4.751 9.292 -5.244 1.00 11.54 C ATOM 429 CG PRO A 31 3.409 9.704 -4.746 1.00 21.14 C ATOM 430 CD PRO A 31 2.487 9.632 -5.932 1.00 72.01 C ATOM 0 HA PRO A 31 5.184 8.264 -7.151 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.356 8.866 -4.444 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.303 10.143 -5.643 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.070 9.044 -3.947 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.438 10.713 -4.335 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.477 9.345 -5.639 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.411 10.593 -6.441 1.00 72.01 H new ATOM 438 N GLN A 32 3.371 6.313 -5.379 1.00 24.42 N ATOM 439 CA GLN A 32 3.298 4.971 -4.815 1.00 72.22 C ATOM 440 C GLN A 32 2.588 4.016 -5.768 1.00 34.31 C ATOM 441 O GLN A 32 1.642 4.400 -6.457 1.00 54.23 O ATOM 442 CB GLN A 32 2.572 5.001 -3.469 1.00 24.33 C ATOM 443 CG GLN A 32 3.247 5.883 -2.431 1.00 54.33 C ATOM 444 CD GLN A 32 2.348 6.188 -1.249 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.134 6.324 -1.398 1.00 63.11 O ATOM 446 NE2 GLN A 32 2.941 6.296 -0.066 1.00 54.22 N ATOM 0 H GLN A 32 2.472 6.790 -5.451 1.00 24.42 H new ATOM 0 HA GLN A 32 4.316 4.612 -4.664 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.552 5.353 -3.624 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.503 3.985 -3.080 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.153 5.391 -2.076 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.554 6.818 -2.899 1.00 54.33 H new ATOM 0 HE21 GLN A 32 3.951 6.175 0.011 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.387 6.499 0.766 1.00 54.22 H new ATOM 455 N CYS A 33 3.051 2.772 -5.804 1.00 31.22 N ATOM 456 CA CYS A 33 2.461 1.761 -6.674 1.00 4.23 C ATOM 457 C CYS A 33 1.265 1.093 -6.000 1.00 42.43 C ATOM 458 O CYS A 33 1.382 0.552 -4.901 1.00 3.41 O ATOM 459 CB CYS A 33 3.505 0.707 -7.048 1.00 45.11 C ATOM 460 SG CYS A 33 2.825 -0.732 -7.933 1.00 44.02 S ATOM 0 H CYS A 33 3.833 2.439 -5.241 1.00 31.22 H new ATOM 0 HA CYS A 33 2.114 2.256 -7.581 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.270 1.173 -7.669 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.998 0.361 -6.140 1.00 45.11 H new ATOM 465 N LEU A 34 0.118 1.137 -6.668 1.00 13.22 N ATOM 466 CA LEU A 34 -1.100 0.535 -6.134 1.00 63.23 C ATOM 467 C LEU A 34 -1.585 -0.599 -7.030 1.00 51.42 C ATOM 468 O LEU A 34 -1.940 -0.382 -8.189 1.00 24.01 O ATOM 469 CB LEU A 34 -2.195 1.594 -5.994 1.00 32.10 C ATOM 470 CG LEU A 34 -1.740 2.972 -5.513 1.00 43.54 C ATOM 471 CD1 LEU A 34 -2.903 3.951 -5.521 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.130 2.876 -4.123 1.00 70.22 C ATOM 0 H LEU A 34 0.005 1.582 -7.579 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.872 0.123 -5.151 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.684 1.712 -6.961 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -2.948 1.220 -5.300 1.00 32.10 H new ATOM 0 HG LEU A 34 -0.977 3.342 -6.198 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.560 4.926 -5.176 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.295 4.042 -6.534 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.689 3.588 -4.859 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -0.812 3.866 -3.796 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -1.872 2.485 -3.426 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.269 2.208 -4.149 1.00 70.22 H new ATOM 484 N CYS A 35 -1.599 -1.812 -6.486 1.00 55.40 N ATOM 485 CA CYS A 35 -2.042 -2.982 -7.235 1.00 1.13 C ATOM 486 C CYS A 35 -3.550 -2.944 -7.460 1.00 11.13 C ATOM 487 O CYS A 35 -4.331 -2.918 -6.509 1.00 45.25 O ATOM 488 CB CYS A 35 -1.657 -4.264 -6.493 1.00 3.52 C ATOM 489 SG CYS A 35 0.069 -4.299 -5.914 1.00 24.35 S ATOM 0 H CYS A 35 -1.308 -2.010 -5.529 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.547 -2.970 -8.206 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.319 -4.387 -5.636 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.825 -5.116 -7.151 1.00 3.52 H new ATOM 494 N ARG A 36 -3.954 -2.941 -8.727 1.00 44.14 N ATOM 495 CA ARG A 36 -5.368 -2.906 -9.078 1.00 13.02 C ATOM 496 C ARG A 36 -5.986 -4.298 -8.989 1.00 4.24 C ATOM 497 O ARG A 36 -7.121 -4.513 -9.414 1.00 54.12 O ATOM 498 CB ARG A 36 -5.552 -2.344 -10.489 1.00 3.14 C ATOM 499 CG ARG A 36 -5.109 -3.298 -11.586 1.00 65.30 C ATOM 500 CD ARG A 36 -5.127 -2.626 -12.950 1.00 44.00 C ATOM 501 NE ARG A 36 -4.643 -3.512 -14.004 1.00 13.52 N ATOM 502 CZ ARG A 36 -4.856 -3.300 -15.298 1.00 42.43 C ATOM 503 NH1 ARG A 36 -5.540 -2.235 -15.695 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -4.384 -4.152 -16.198 1.00 4.52 N ATOM 0 H ARG A 36 -3.321 -2.962 -9.527 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.876 -2.256 -8.366 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.603 -2.095 -10.638 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -4.989 -1.415 -10.577 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.104 -3.660 -11.371 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -5.765 -4.168 -11.599 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -6.143 -2.307 -13.183 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -4.510 -1.728 -12.920 1.00 44.00 H new ATOM 0 HE ARG A 36 -4.112 -4.339 -13.732 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -5.904 -1.577 -15.006 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -5.702 -2.074 -16.689 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -3.857 -4.972 -15.897 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -4.548 -3.988 -17.191 1.00 4.52 H new