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 3 MET CE :methyl -154:sc= -2.62 (180deg=-1.98) USER MOD Set 1.2: A 12 MET CE :methyl 138:sc= -4 (180deg=-2.84!) USER MOD Single : A 1 MET CE :methyl 168:sc= 0 (180deg=-0.12) USER MOD Single : A 1 MET N :NH3+ 137:sc= -0.162 (180deg=-1.03) 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=-0.0017) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 165:sc=-0.00441 (180deg=-0.124) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0164) USER MOD Single : A 29 TYR OH : rot 180:sc= -1.23 USER MOD Single : A 32 GLN : amide:sc=-0.00109 X(o=-0.0011,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.379 0.047 0.021 1.00 61.14 N ATOM 2 CA MET A 1 2.114 0.023 -1.238 1.00 54.30 C ATOM 3 C MET A 1 3.205 -1.042 -1.210 1.00 10.41 C ATOM 4 O MET A 1 3.905 -1.204 -0.210 1.00 3.43 O ATOM 5 CB MET A 1 2.732 1.394 -1.518 1.00 20.22 C ATOM 6 CG MET A 1 3.658 1.881 -0.416 1.00 1.40 C ATOM 7 SD MET A 1 5.386 1.468 -0.730 1.00 51.55 S ATOM 8 CE MET A 1 6.161 3.067 -0.507 1.00 35.22 C ATOM 0 H1 MET A 1 1.225 1.033 0.314 1.00 61.14 H new ATOM 0 H2 MET A 1 0.461 -0.425 -0.104 1.00 61.14 H new ATOM 0 H3 MET A 1 1.927 -0.450 0.752 1.00 61.14 H new ATOM 0 HA MET A 1 1.412 -0.221 -2.035 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.288 1.348 -2.454 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.933 2.122 -1.657 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.559 2.962 -0.314 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.350 1.442 0.533 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.243 2.943 -0.456 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.909 3.714 -1.347 1.00 35.22 H new ATOM 0 HE3 MET A 1 5.804 3.519 0.418 1.00 35.22 H new ATOM 18 N CYS A 2 3.346 -1.768 -2.315 1.00 65.22 N ATOM 19 CA CYS A 2 4.351 -2.819 -2.417 1.00 20.05 C ATOM 20 C CYS A 2 5.724 -2.230 -2.730 1.00 4.54 C ATOM 21 O CYS A 2 6.746 -2.727 -2.258 1.00 4.35 O ATOM 22 CB CYS A 2 3.957 -3.826 -3.500 1.00 63.23 C ATOM 23 SG CYS A 2 4.942 -5.359 -3.483 1.00 13.21 S ATOM 0 H CYS A 2 2.776 -1.647 -3.152 1.00 65.22 H new ATOM 0 HA CYS A 2 4.405 -3.331 -1.456 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.904 -4.082 -3.378 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.059 -3.352 -4.476 1.00 63.23 H new ATOM 28 N MET A 3 5.737 -1.168 -3.528 1.00 45.01 N ATOM 29 CA MET A 3 6.984 -0.509 -3.902 1.00 52.23 C ATOM 30 C MET A 3 6.719 0.893 -4.439 1.00 23.10 C ATOM 31 O MET A 3 5.637 1.196 -4.943 1.00 20.11 O ATOM 32 CB MET A 3 7.727 -1.338 -4.952 1.00 74.12 C ATOM 33 CG MET A 3 7.171 -1.176 -6.359 1.00 63.41 C ATOM 34 SD MET A 3 8.088 -2.132 -7.582 1.00 2.44 S ATOM 35 CE MET A 3 9.748 -1.512 -7.321 1.00 45.55 C ATOM 0 H MET A 3 4.899 -0.745 -3.928 1.00 45.01 H new ATOM 0 HA MET A 3 7.604 -0.425 -3.009 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.779 -1.053 -4.951 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.682 -2.390 -4.671 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.126 -1.486 -6.370 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.194 -0.122 -6.636 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.327 -1.624 -8.238 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.704 -0.458 -7.046 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.225 -2.076 -6.520 1.00 45.55 H new ATOM 45 N PRO A 4 7.727 1.770 -4.329 1.00 22.41 N ATOM 46 CA PRO A 4 7.627 3.156 -4.797 1.00 23.31 C ATOM 47 C PRO A 4 7.579 3.251 -6.318 1.00 1.05 C ATOM 48 O PRO A 4 8.431 2.694 -7.012 1.00 42.21 O ATOM 49 CB PRO A 4 8.903 3.806 -4.260 1.00 25.11 C ATOM 50 CG PRO A 4 9.867 2.680 -4.109 1.00 51.45 C ATOM 51 CD PRO A 4 9.044 1.478 -3.738 1.00 11.41 C ATOM 0 HA PRO A 4 6.712 3.637 -4.453 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.282 4.562 -4.948 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.723 4.304 -3.307 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.414 2.508 -5.036 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.606 2.900 -3.339 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.470 0.559 -4.141 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.980 1.353 -2.657 1.00 11.41 H new ATOM 59 N CYS A 5 6.580 3.961 -6.832 1.00 4.23 N ATOM 60 CA CYS A 5 6.422 4.129 -8.271 1.00 74.20 C ATOM 61 C CYS A 5 6.851 5.529 -8.705 1.00 64.10 C ATOM 62 O CYS A 5 7.064 6.411 -7.873 1.00 15.51 O ATOM 63 CB CYS A 5 4.969 3.881 -8.678 1.00 42.42 C ATOM 64 SG CYS A 5 4.781 3.032 -10.279 1.00 30.21 S ATOM 0 H CYS A 5 5.867 4.429 -6.272 1.00 4.23 H new ATOM 0 HA CYS A 5 7.061 3.400 -8.769 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.482 3.287 -7.904 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.447 4.837 -8.722 1.00 42.42 H new ATOM 69 N PHE A 6 6.974 5.725 -10.013 1.00 61.31 N ATOM 70 CA PHE A 6 7.378 7.016 -10.559 1.00 11.13 C ATOM 71 C PHE A 6 6.682 7.285 -11.890 1.00 22.31 C ATOM 72 O PHE A 6 6.934 6.605 -12.885 1.00 51.14 O ATOM 73 CB PHE A 6 8.895 7.063 -10.745 1.00 13.01 C ATOM 74 CG PHE A 6 9.657 7.139 -9.452 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.098 8.357 -8.964 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.928 5.991 -8.724 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.799 8.429 -7.775 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.628 6.057 -7.534 1.00 22.35 C ATOM 79 CZ PHE A 6 11.063 7.278 -7.059 1.00 34.35 C ATOM 0 H PHE A 6 6.800 5.006 -10.715 1.00 61.31 H new ATOM 0 HA PHE A 6 7.082 7.790 -9.851 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.213 6.176 -11.293 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.151 7.926 -11.359 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.892 9.261 -9.518 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.588 5.034 -9.091 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.140 9.385 -7.406 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.834 5.155 -6.977 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.609 7.333 -6.129 1.00 34.35 H new ATOM 89 N THR A 7 5.804 8.283 -11.900 1.00 52.30 N ATOM 90 CA THR A 7 5.070 8.642 -13.107 1.00 12.52 C ATOM 91 C THR A 7 6.019 9.062 -14.224 1.00 73.14 C ATOM 92 O THR A 7 5.773 8.789 -15.399 1.00 53.32 O ATOM 93 CB THR A 7 4.073 9.785 -12.839 1.00 60.31 C ATOM 94 OG1 THR A 7 4.781 10.983 -12.503 1.00 62.32 O ATOM 95 CG2 THR A 7 3.120 9.419 -11.711 1.00 21.32 C ATOM 0 H THR A 7 5.584 8.857 -11.086 1.00 52.30 H new ATOM 0 HA THR A 7 4.519 7.754 -13.417 1.00 12.52 H new ATOM 0 HB THR A 7 3.491 9.950 -13.745 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.140 11.706 -12.336 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.426 10.242 -11.540 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.562 8.523 -11.983 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.689 9.230 -10.801 1.00 21.32 H new ATOM 103 N THR A 8 7.107 9.728 -13.849 1.00 1.00 N ATOM 104 CA THR A 8 8.094 10.187 -14.819 1.00 60.33 C ATOM 105 C THR A 8 8.904 9.021 -15.371 1.00 53.42 C ATOM 106 O THR A 8 9.469 9.107 -16.462 1.00 64.45 O ATOM 107 CB THR A 8 9.055 11.218 -14.197 1.00 54.50 C ATOM 108 OG1 THR A 8 9.958 11.708 -15.195 1.00 44.03 O ATOM 109 CG2 THR A 8 9.843 10.601 -13.051 1.00 4.11 C ATOM 0 H THR A 8 7.327 9.961 -12.881 1.00 1.00 H new ATOM 0 HA THR A 8 7.543 10.660 -15.632 1.00 60.33 H new ATOM 0 HB THR A 8 8.463 12.045 -13.805 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.565 12.364 -14.793 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.515 11.348 -12.628 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.154 10.254 -12.281 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.426 9.758 -13.422 1.00 4.11 H new ATOM 117 N ASP A 9 8.958 7.931 -14.613 1.00 21.34 N ATOM 118 CA ASP A 9 9.699 6.746 -15.028 1.00 12.04 C ATOM 119 C ASP A 9 8.817 5.816 -15.858 1.00 61.42 C ATOM 120 O ASP A 9 7.675 5.539 -15.493 1.00 12.44 O ATOM 121 CB ASP A 9 10.238 6.002 -13.806 1.00 52.22 C ATOM 122 CG ASP A 9 11.154 6.864 -12.961 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.506 6.436 -11.842 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.520 7.968 -13.418 1.00 44.10 O1- ATOM 0 H ASP A 9 8.497 7.844 -13.707 1.00 21.34 H new ATOM 0 HA ASP A 9 10.537 7.069 -15.646 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.403 5.658 -13.196 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.779 5.115 -14.134 1.00 52.22 H new ATOM 129 N HIS A 10 9.356 5.340 -16.975 1.00 43.01 N ATOM 130 CA HIS A 10 8.618 4.443 -17.857 1.00 62.24 C ATOM 131 C HIS A 10 8.927 2.985 -17.530 1.00 53.43 C ATOM 132 O HIS A 10 8.053 2.121 -17.616 1.00 31.54 O ATOM 133 CB HIS A 10 8.960 4.732 -19.319 1.00 31.21 C ATOM 134 CG HIS A 10 8.076 5.764 -19.948 1.00 13.22 C ATOM 135 ND1 HIS A 10 7.447 5.577 -21.161 1.00 61.15 N ATOM 136 CD2 HIS A 10 7.714 6.998 -19.525 1.00 41.34 C ATOM 137 CE1 HIS A 10 6.738 6.652 -21.457 1.00 72.53 C ATOM 138 NE2 HIS A 10 6.883 7.529 -20.480 1.00 64.11 N ATOM 0 H HIS A 10 10.301 5.560 -17.291 1.00 43.01 H new ATOM 0 HA HIS A 10 7.553 4.616 -17.700 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.996 5.065 -19.382 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.888 3.807 -19.890 1.00 31.21 H new ATOM 0 HD2 HIS A 10 8.022 7.476 -18.607 1.00 41.34 H new ATOM 0 HE1 HIS A 10 6.141 6.790 -22.347 1.00 72.53 H new ATOM 0 HE2 HIS A 10 6.448 8.451 -20.441 1.00 64.11 H new ATOM 146 N GLN A 11 10.173 2.719 -17.154 1.00 53.33 N ATOM 147 CA GLN A 11 10.596 1.365 -16.815 1.00 74.14 C ATOM 148 C GLN A 11 10.200 1.013 -15.386 1.00 32.21 C ATOM 149 O GLN A 11 10.213 -0.156 -14.998 1.00 21.34 O ATOM 150 CB GLN A 11 12.110 1.223 -16.988 1.00 43.54 C ATOM 151 CG GLN A 11 12.915 2.057 -16.005 1.00 43.54 C ATOM 152 CD GLN A 11 14.224 2.549 -16.591 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.237 3.383 -17.496 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.334 2.033 -16.077 1.00 34.11 N ATOM 0 H GLN A 11 10.907 3.422 -17.076 1.00 53.33 H new ATOM 0 HA GLN A 11 10.094 0.674 -17.492 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.384 0.174 -16.872 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.380 1.512 -18.004 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.319 2.913 -15.687 1.00 43.54 H new ATOM 0 HG3 GLN A 11 13.121 1.464 -15.114 1.00 43.54 H new ATOM 0 HE21 GLN A 11 15.276 1.344 -15.327 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.244 2.326 -16.432 1.00 34.11 H new ATOM 163 N MET A 12 9.850 2.031 -14.606 1.00 45.43 N ATOM 164 CA MET A 12 9.450 1.827 -13.218 1.00 41.10 C ATOM 165 C MET A 12 8.160 1.017 -13.139 1.00 14.12 C ATOM 166 O MET A 12 8.028 0.124 -12.301 1.00 20.41 O ATOM 167 CB MET A 12 9.264 3.174 -12.516 1.00 13.42 C ATOM 168 CG MET A 12 8.855 3.047 -11.058 1.00 3.42 C ATOM 169 SD MET A 12 10.161 2.351 -10.027 1.00 34.23 S ATOM 170 CE MET A 12 9.385 0.834 -9.476 1.00 44.15 C ATOM 0 H MET A 12 9.835 3.004 -14.911 1.00 45.43 H new ATOM 0 HA MET A 12 10.240 1.269 -12.715 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.195 3.738 -12.576 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.508 3.751 -13.048 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.580 4.030 -10.675 1.00 3.42 H new ATOM 0 HG3 MET A 12 7.968 2.418 -10.987 1.00 3.42 H new ATOM 0 HE1 MET A 12 10.110 0.021 -9.511 1.00 44.15 H new ATOM 0 HE2 MET A 12 9.029 0.958 -8.453 1.00 44.15 H new ATOM 0 HE3 MET A 12 8.543 0.598 -10.127 1.00 44.15 H new ATOM 180 N ALA A 13 7.212 1.334 -14.013 1.00 20.32 N ATOM 181 CA ALA A 13 5.933 0.633 -14.042 1.00 61.02 C ATOM 182 C ALA A 13 6.136 -0.877 -14.106 1.00 65.44 C ATOM 183 O ALA A 13 5.367 -1.641 -13.523 1.00 61.00 O ATOM 184 CB ALA A 13 5.099 1.106 -15.223 1.00 41.50 C ATOM 0 H ALA A 13 7.304 2.072 -14.711 1.00 20.32 H new ATOM 0 HA ALA A 13 5.400 0.863 -13.120 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.147 0.575 -15.232 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.916 2.177 -15.133 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.635 0.906 -16.151 1.00 41.50 H new ATOM 190 N ARG A 14 7.176 -1.301 -14.817 1.00 61.42 N ATOM 191 CA ARG A 14 7.478 -2.719 -14.959 1.00 4.12 C ATOM 192 C ARG A 14 7.572 -3.394 -13.593 1.00 73.12 C ATOM 193 O ARG A 14 6.901 -4.392 -13.333 1.00 51.32 O ATOM 194 CB ARG A 14 8.787 -2.910 -15.726 1.00 70.30 C ATOM 195 CG ARG A 14 8.871 -4.233 -16.468 1.00 3.53 C ATOM 196 CD ARG A 14 9.432 -5.336 -15.583 1.00 31.05 C ATOM 197 NE ARG A 14 10.841 -5.117 -15.265 1.00 71.02 N ATOM 198 CZ ARG A 14 11.625 -6.045 -14.727 1.00 73.14 C ATOM 199 NH1 ARG A 14 11.141 -7.248 -14.450 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 12.896 -5.771 -14.466 1.00 43.21 N ATOM 0 H ARG A 14 7.824 -0.681 -15.304 1.00 61.42 H new ATOM 0 HA ARG A 14 6.667 -3.183 -15.520 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.902 -2.095 -16.440 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.621 -2.841 -15.027 1.00 70.30 H new ATOM 0 HG2 ARG A 14 7.879 -4.517 -16.820 1.00 3.53 H new ATOM 0 HG3 ARG A 14 9.501 -4.117 -17.350 1.00 3.53 H new ATOM 0 HD2 ARG A 14 8.856 -5.389 -14.659 1.00 31.05 H new ATOM 0 HD3 ARG A 14 9.318 -6.297 -16.085 1.00 31.05 H new ATOM 0 HE ARG A 14 11.245 -4.202 -15.467 1.00 71.02 H new ATOM 0 HH11 ARG A 14 10.164 -7.463 -14.650 1.00 12.21 H new ATOM 0 HH12 ARG A 14 11.745 -7.958 -14.037 1.00 12.21 H new ATOM 0 HH21 ARG A 14 13.273 -4.847 -14.678 1.00 43.21 H new ATOM 0 HH22 ARG A 14 13.497 -6.484 -14.053 1.00 43.21 H new ATOM 214 N LYS A 15 8.411 -2.840 -12.723 1.00 53.05 N ATOM 215 CA LYS A 15 8.594 -3.386 -11.383 1.00 32.42 C ATOM 216 C LYS A 15 7.312 -3.264 -10.566 1.00 33.31 C ATOM 217 O LYS A 15 6.945 -4.180 -9.829 1.00 53.12 O ATOM 218 CB LYS A 15 9.738 -2.663 -10.668 1.00 1.14 C ATOM 219 CG LYS A 15 11.100 -2.915 -11.292 1.00 62.52 C ATOM 220 CD LYS A 15 12.073 -1.790 -10.980 1.00 62.43 C ATOM 221 CE LYS A 15 11.838 -0.585 -11.879 1.00 42.23 C ATOM 222 NZ LYS A 15 13.114 0.080 -12.260 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.975 -2.014 -12.922 1.00 53.05 H new ATOM 0 HA LYS A 15 8.843 -4.443 -11.479 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.538 -1.591 -10.672 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.761 -2.979 -9.625 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.502 -3.858 -10.922 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.993 -3.016 -12.372 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.966 -1.493 -9.937 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.095 -2.146 -11.107 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.310 -0.901 -12.779 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.195 0.130 -11.367 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 12.911 0.896 -12.872 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.606 0.404 -11.403 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.718 -0.595 -12.771 1.00 31.31 H new ATOM 236 N CYS A 16 6.635 -2.129 -10.702 1.00 3.31 N ATOM 237 CA CYS A 16 5.393 -1.888 -9.978 1.00 42.35 C ATOM 238 C CYS A 16 4.426 -3.055 -10.152 1.00 44.12 C ATOM 239 O CYS A 16 3.782 -3.490 -9.198 1.00 25.33 O ATOM 240 CB CYS A 16 4.739 -0.592 -10.462 1.00 33.01 C ATOM 241 SG CYS A 16 3.002 -0.399 -9.948 1.00 23.31 S ATOM 0 H CYS A 16 6.926 -1.361 -11.307 1.00 3.31 H new ATOM 0 HA CYS A 16 5.632 -1.793 -8.919 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.314 0.255 -10.087 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.791 -0.556 -11.550 1.00 33.01 H new ATOM 246 N ASP A 17 4.329 -3.557 -11.378 1.00 30.21 N ATOM 247 CA ASP A 17 3.441 -4.674 -11.679 1.00 74.33 C ATOM 248 C ASP A 17 3.989 -5.975 -11.099 1.00 20.44 C ATOM 249 O ASP A 17 3.231 -6.830 -10.641 1.00 54.11 O ATOM 250 CB ASP A 17 3.256 -4.814 -13.191 1.00 61.34 C ATOM 251 CG ASP A 17 2.912 -3.496 -13.855 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.223 -3.336 -15.055 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.331 -2.623 -13.177 1.00 73.12 O1- ATOM 0 H ASP A 17 4.854 -3.208 -12.180 1.00 30.21 H new ATOM 0 HA ASP A 17 2.474 -4.471 -11.220 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.171 -5.212 -13.631 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.465 -5.537 -13.392 1.00 61.34 H new ATOM 258 N ASP A 18 5.310 -6.118 -11.125 1.00 1.53 N ATOM 259 CA ASP A 18 5.960 -7.315 -10.602 1.00 43.23 C ATOM 260 C ASP A 18 5.709 -7.459 -9.105 1.00 73.15 C ATOM 261 O ASP A 18 5.298 -8.519 -8.633 1.00 70.42 O ATOM 262 CB ASP A 18 7.463 -7.266 -10.878 1.00 12.25 C ATOM 263 CG ASP A 18 8.106 -8.638 -10.829 1.00 72.42 C ATOM 264 OD1 ASP A 18 9.250 -8.775 -11.311 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.464 -9.574 -10.309 1.00 1.52 O1- ATOM 0 H ASP A 18 5.951 -5.420 -11.502 1.00 1.53 H new ATOM 0 HA ASP A 18 5.534 -8.181 -11.108 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.635 -6.822 -11.859 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.943 -6.617 -10.146 1.00 12.25 H new ATOM 270 N CYS A 19 5.959 -6.386 -8.362 1.00 74.32 N ATOM 271 CA CYS A 19 5.762 -6.393 -6.918 1.00 61.35 C ATOM 272 C CYS A 19 4.347 -6.841 -6.564 1.00 64.12 C ATOM 273 O CYS A 19 4.131 -7.511 -5.553 1.00 71.41 O ATOM 274 CB CYS A 19 6.027 -5.001 -6.340 1.00 12.25 C ATOM 275 SG CYS A 19 6.572 -5.010 -4.601 1.00 61.50 S ATOM 0 H CYS A 19 6.299 -5.500 -8.737 1.00 74.32 H new ATOM 0 HA CYS A 19 6.468 -7.101 -6.483 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.787 -4.506 -6.945 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.117 -4.406 -6.422 1.00 12.25 H new ATOM 280 N CYS A 20 3.387 -6.467 -7.403 1.00 43.21 N ATOM 281 CA CYS A 20 1.992 -6.829 -7.180 1.00 13.54 C ATOM 282 C CYS A 20 1.773 -8.321 -7.419 1.00 3.21 C ATOM 283 O CYS A 20 0.873 -8.927 -6.840 1.00 31.20 O ATOM 284 CB CYS A 20 1.079 -6.015 -8.098 1.00 71.44 C ATOM 285 SG CYS A 20 1.095 -4.224 -7.763 1.00 62.14 S ATOM 0 H CYS A 20 3.549 -5.913 -8.244 1.00 43.21 H new ATOM 0 HA CYS A 20 1.745 -6.605 -6.142 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.378 -6.183 -9.133 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.058 -6.384 -7.998 1.00 71.44 H new ATOM 290 N GLY A 21 2.604 -8.906 -8.277 1.00 71.21 N ATOM 291 CA GLY A 21 2.484 -10.320 -8.578 1.00 63.31 C ATOM 292 C GLY A 21 3.261 -10.716 -9.818 1.00 31.25 C ATOM 293 O GLY A 21 4.292 -11.382 -9.727 1.00 4.44 O ATOM 0 H GLY A 21 3.358 -8.426 -8.768 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.841 -10.901 -7.728 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.432 -10.571 -8.716 1.00 63.31 H new ATOM 297 N GLY A 22 2.764 -10.307 -10.982 1.00 45.41 N ATOM 298 CA GLY A 22 3.431 -10.634 -12.229 1.00 34.14 C ATOM 299 C GLY A 22 3.202 -9.586 -13.301 1.00 73.32 C ATOM 300 O GLY A 22 2.404 -8.666 -13.120 1.00 61.24 O ATOM 0 H GLY A 22 1.912 -9.755 -11.083 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.501 -10.737 -12.049 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.073 -11.599 -12.587 1.00 34.14 H new ATOM 304 N LYS A 23 3.904 -9.725 -14.420 1.00 3.23 N ATOM 305 CA LYS A 23 3.775 -8.784 -15.526 1.00 20.35 C ATOM 306 C LYS A 23 2.311 -8.600 -15.917 1.00 22.43 C ATOM 307 O LYS A 23 1.642 -9.551 -16.317 1.00 2.32 O ATOM 308 CB LYS A 23 4.578 -9.271 -16.734 1.00 72.33 C ATOM 309 CG LYS A 23 4.558 -8.305 -17.907 1.00 64.12 C ATOM 310 CD LYS A 23 5.591 -7.204 -17.740 1.00 52.32 C ATOM 311 CE LYS A 23 6.980 -7.675 -18.144 1.00 45.02 C ATOM 312 NZ LYS A 23 7.111 -7.816 -19.621 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.569 -10.481 -14.585 1.00 3.23 H new ATOM 0 HA LYS A 23 4.169 -7.822 -15.199 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.611 -9.438 -16.429 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.182 -10.233 -17.059 1.00 72.33 H new ATOM 0 HG2 LYS A 23 4.751 -8.849 -18.831 1.00 64.12 H new ATOM 0 HG3 LYS A 23 3.566 -7.863 -17.999 1.00 64.12 H new ATOM 0 HD2 LYS A 23 5.307 -6.343 -18.345 1.00 52.32 H new ATOM 0 HD3 LYS A 23 5.606 -6.872 -16.702 1.00 52.32 H new ATOM 0 HE2 LYS A 23 7.724 -6.966 -17.780 1.00 45.02 H new ATOM 0 HE3 LYS A 23 7.191 -8.632 -17.668 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 8.117 -7.888 -19.875 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 6.613 -8.674 -19.933 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 6.695 -6.985 -20.087 1.00 51.44 H new ATOM 326 N GLY A 24 1.821 -7.370 -15.798 1.00 4.40 N ATOM 327 CA GLY A 24 0.441 -7.084 -16.144 1.00 75.05 C ATOM 328 C GLY A 24 -0.442 -6.927 -14.922 1.00 42.01 C ATOM 329 O GLY A 24 -1.517 -6.332 -14.997 1.00 52.53 O ATOM 0 H GLY A 24 2.355 -6.566 -15.468 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.400 -6.171 -16.738 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.052 -7.888 -16.769 1.00 75.05 H new ATOM 333 N ARG A 25 0.011 -7.463 -13.793 1.00 15.22 N ATOM 334 CA ARG A 25 -0.747 -7.381 -12.550 1.00 10.45 C ATOM 335 C ARG A 25 -0.322 -6.165 -11.733 1.00 52.41 C ATOM 336 O ARG A 25 0.839 -6.042 -11.342 1.00 73.24 O ATOM 337 CB ARG A 25 -0.555 -8.656 -11.726 1.00 71.43 C ATOM 338 CG ARG A 25 -0.586 -9.929 -12.557 1.00 22.35 C ATOM 339 CD ARG A 25 -1.202 -11.084 -11.783 1.00 4.34 C ATOM 340 NE ARG A 25 -0.714 -12.378 -12.251 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.200 -13.542 -11.835 1.00 43.12 C ATOM 342 NH1 ARG A 25 -2.185 -13.572 -10.947 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -0.703 -14.678 -12.306 1.00 50.14 N ATOM 0 H ARG A 25 0.899 -7.959 -13.714 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.802 -7.276 -12.803 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.398 -8.599 -11.200 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.335 -8.709 -10.967 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.157 -9.756 -13.469 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.427 -10.192 -12.860 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.974 -10.972 -10.723 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.287 -11.049 -11.881 1.00 4.34 H new ATOM 0 HE ARG A 25 0.042 -12.389 -12.935 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.570 -12.700 -10.583 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -2.557 -14.467 -10.628 1.00 62.53 H new ATOM 0 HH21 ARG A 25 0.054 -14.659 -12.989 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -1.078 -15.571 -11.985 1.00 50.14 H new ATOM 357 N GLY A 26 -1.270 -5.268 -11.479 1.00 12.23 N ATOM 358 CA GLY A 26 -0.973 -4.074 -10.709 1.00 3.25 C ATOM 359 C GLY A 26 -1.152 -2.805 -11.519 1.00 24.32 C ATOM 360 O GLY A 26 -1.521 -2.853 -12.693 1.00 11.13 O ATOM 0 H GLY A 26 -2.237 -5.347 -11.792 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.622 -4.038 -9.834 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.052 -4.127 -10.343 1.00 3.25 H new ATOM 364 N LYS A 27 -0.893 -1.663 -10.890 1.00 24.11 N ATOM 365 CA LYS A 27 -1.027 -0.373 -11.558 1.00 32.04 C ATOM 366 C LYS A 27 -0.177 0.688 -10.868 1.00 61.25 C ATOM 367 O LYS A 27 0.091 0.600 -9.669 1.00 41.23 O ATOM 368 CB LYS A 27 -2.494 0.064 -11.576 1.00 32.44 C ATOM 369 CG LYS A 27 -2.892 0.806 -12.840 1.00 22.41 C ATOM 370 CD LYS A 27 -4.298 0.439 -13.282 1.00 55.25 C ATOM 371 CE LYS A 27 -4.664 1.117 -14.594 1.00 3.41 C ATOM 372 NZ LYS A 27 -3.970 0.493 -15.754 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.589 -1.605 -9.918 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.675 -0.484 -12.583 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.128 -0.816 -11.466 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.685 0.703 -10.714 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.833 1.880 -12.666 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.186 0.573 -13.637 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -4.374 -0.642 -13.396 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -5.011 0.729 -12.510 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -5.742 1.061 -14.743 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -4.404 2.174 -14.541 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -4.310 0.927 -16.636 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -2.945 0.643 -15.667 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -4.170 -0.527 -15.771 1.00 54.24 H new ATOM 386 N CYS A 28 0.244 1.691 -11.631 1.00 33.30 N ATOM 387 CA CYS A 28 1.063 2.771 -11.093 1.00 64.20 C ATOM 388 C CYS A 28 0.236 4.040 -10.909 1.00 13.13 C ATOM 389 O CYS A 28 -0.149 4.691 -11.880 1.00 62.20 O ATOM 390 CB CYS A 28 2.247 3.050 -12.020 1.00 65.11 C ATOM 391 SG CYS A 28 3.477 4.203 -11.328 1.00 14.21 S ATOM 0 H CYS A 28 0.031 1.779 -12.625 1.00 33.30 H new ATOM 0 HA CYS A 28 1.439 2.459 -10.119 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.741 2.107 -12.255 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.872 3.456 -12.959 1.00 65.11 H new ATOM 396 N TYR A 29 -0.033 4.387 -9.655 1.00 12.13 N ATOM 397 CA TYR A 29 -0.815 5.576 -9.342 1.00 54.10 C ATOM 398 C TYR A 29 -0.072 6.474 -8.358 1.00 74.01 C ATOM 399 O TYR A 29 0.084 6.133 -7.186 1.00 21.41 O ATOM 400 CB TYR A 29 -2.175 5.181 -8.762 1.00 42.54 C ATOM 401 CG TYR A 29 -3.116 4.581 -9.782 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.492 3.246 -9.708 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.630 5.350 -10.819 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.351 2.692 -10.638 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.491 4.805 -11.752 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.848 3.477 -11.658 1.00 13.41 C ATOM 407 OH TYR A 29 -5.706 2.930 -12.586 1.00 30.43 O ATOM 0 H TYR A 29 0.279 3.861 -8.839 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.969 6.131 -10.267 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.022 4.464 -7.955 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.643 6.062 -8.322 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.106 2.630 -8.909 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.352 6.391 -10.897 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.631 1.651 -10.567 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.883 5.417 -12.551 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.965 3.616 -13.236 1.00 30.43 H new ATOM 417 N GLY A 30 0.385 7.624 -8.843 1.00 73.23 N ATOM 418 CA GLY A 30 1.106 8.555 -7.994 1.00 75.55 C ATOM 419 C GLY A 30 2.519 8.092 -7.698 1.00 55.41 C ATOM 420 O GLY A 30 3.102 7.298 -8.435 1.00 44.54 O ATOM 0 H GLY A 30 0.269 7.928 -9.810 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.140 9.531 -8.477 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.564 8.682 -7.057 1.00 75.55 H new ATOM 424 N PRO A 31 3.092 8.598 -6.596 1.00 73.33 N ATOM 425 CA PRO A 31 4.453 8.248 -6.179 1.00 43.14 C ATOM 426 C PRO A 31 4.558 6.807 -5.691 1.00 12.34 C ATOM 427 O PRO A 31 5.647 6.236 -5.643 1.00 71.01 O ATOM 428 CB PRO A 31 4.736 9.222 -5.033 1.00 11.54 C ATOM 429 CG PRO A 31 3.392 9.572 -4.494 1.00 21.14 C ATOM 430 CD PRO A 31 2.455 9.550 -5.671 1.00 72.01 C ATOM 0 HA PRO A 31 5.162 8.321 -7.003 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.362 8.762 -4.268 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.264 10.108 -5.387 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.079 8.858 -3.733 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.404 10.555 -4.023 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.456 9.223 -5.383 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.350 10.538 -6.120 1.00 72.01 H new ATOM 438 N GLN A 32 3.418 6.225 -5.332 1.00 24.42 N ATOM 439 CA GLN A 32 3.382 4.850 -4.848 1.00 72.22 C ATOM 440 C GLN A 32 2.717 3.931 -5.866 1.00 34.31 C ATOM 441 O GLN A 32 1.942 4.381 -6.711 1.00 54.23 O ATOM 442 CB GLN A 32 2.637 4.777 -3.514 1.00 24.33 C ATOM 443 CG GLN A 32 3.270 5.616 -2.415 1.00 54.33 C ATOM 444 CD GLN A 32 2.286 5.989 -1.325 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.219 6.541 -1.598 1.00 63.11 O ATOM 446 NE2 GLN A 32 2.639 5.689 -0.081 1.00 54.22 N ATOM 0 H GLN A 32 2.508 6.684 -5.367 1.00 24.42 H new ATOM 0 HA GLN A 32 4.409 4.516 -4.702 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.609 5.106 -3.664 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.595 3.738 -3.187 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.101 5.065 -1.975 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.685 6.525 -2.851 1.00 54.33 H new ATOM 0 HE21 GLN A 32 3.533 5.232 0.099 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.017 5.916 0.695 1.00 54.22 H new ATOM 455 N CYS A 33 3.025 2.641 -5.782 1.00 31.22 N ATOM 456 CA CYS A 33 2.458 1.657 -6.697 1.00 4.23 C ATOM 457 C CYS A 33 1.250 0.966 -6.072 1.00 42.43 C ATOM 458 O CYS A 33 1.372 0.272 -5.061 1.00 3.41 O ATOM 459 CB CYS A 33 3.513 0.618 -7.079 1.00 45.11 C ATOM 460 SG CYS A 33 2.853 -0.806 -8.004 1.00 44.02 S ATOM 0 H CYS A 33 3.665 2.252 -5.089 1.00 31.22 H new ATOM 0 HA CYS A 33 2.131 2.180 -7.596 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.284 1.102 -7.679 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.996 0.256 -6.172 1.00 45.11 H new ATOM 465 N LEU A 34 0.085 1.160 -6.679 1.00 13.22 N ATOM 466 CA LEU A 34 -1.147 0.555 -6.182 1.00 63.23 C ATOM 467 C LEU A 34 -1.544 -0.647 -7.033 1.00 51.42 C ATOM 468 O LEU A 34 -1.745 -0.528 -8.241 1.00 24.01 O ATOM 469 CB LEU A 34 -2.278 1.585 -6.176 1.00 32.10 C ATOM 470 CG LEU A 34 -1.928 2.961 -5.608 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.131 3.889 -5.681 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.434 2.837 -4.174 1.00 70.22 C ATOM 0 H LEU A 34 -0.033 1.731 -7.516 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.970 0.213 -5.162 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.630 1.715 -7.199 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.110 1.178 -5.602 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.127 3.389 -6.211 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.864 4.864 -5.273 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.440 4.003 -6.720 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.952 3.466 -5.103 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -1.190 3.826 -3.787 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -2.213 2.388 -3.558 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.544 2.208 -4.149 1.00 70.22 H new ATOM 484 N CYS A 35 -1.657 -1.806 -6.393 1.00 55.40 N ATOM 485 CA CYS A 35 -2.032 -3.031 -7.090 1.00 1.13 C ATOM 486 C CYS A 35 -3.546 -3.118 -7.259 1.00 11.13 C ATOM 487 O CYS A 35 -4.303 -2.572 -6.457 1.00 45.25 O ATOM 488 CB CYS A 35 -1.522 -4.254 -6.324 1.00 3.52 C ATOM 489 SG CYS A 35 0.246 -4.178 -5.893 1.00 24.35 S ATOM 0 H CYS A 35 -1.494 -1.923 -5.393 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.574 -3.013 -8.079 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.104 -4.364 -5.409 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.700 -5.146 -6.925 1.00 3.52 H new ATOM 494 N ARG A 36 -3.979 -3.810 -8.308 1.00 44.14 N ATOM 495 CA ARG A 36 -5.401 -3.969 -8.585 1.00 13.02 C ATOM 496 C ARG A 36 -6.124 -4.576 -7.386 1.00 4.24 C ATOM 497 O ARG A 36 -5.897 -5.733 -7.034 1.00 54.12 O ATOM 498 CB ARG A 36 -5.609 -4.850 -9.819 1.00 3.14 C ATOM 499 CG ARG A 36 -5.506 -4.092 -11.132 1.00 65.30 C ATOM 500 CD ARG A 36 -6.841 -3.482 -11.530 1.00 44.00 C ATOM 501 NE ARG A 36 -6.690 -2.457 -12.559 1.00 13.52 N ATOM 502 CZ ARG A 36 -7.703 -1.746 -13.042 1.00 42.43 C ATOM 503 NH1 ARG A 36 -8.934 -1.949 -12.592 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -7.486 -0.831 -13.978 1.00 4.52 N ATOM 0 H ARG A 36 -3.365 -4.270 -8.980 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.819 -2.981 -8.779 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -4.869 -5.651 -9.812 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -6.590 -5.322 -9.757 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.758 -3.305 -11.041 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -5.165 -4.767 -11.917 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -7.504 -4.267 -11.895 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -7.317 -3.046 -10.651 1.00 44.00 H new ATOM 0 HE ARG A 36 -5.756 -2.277 -12.927 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -9.105 -2.652 -11.873 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -9.710 -1.402 -12.965 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -6.541 -0.673 -14.327 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -8.264 -0.286 -14.348 1.00 4.52 H new