USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 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 27 LYS NZ :NH3+ -171:sc= 0.434 (180deg=0) USER MOD Set 1.2: A 29 TYR OH : rot 180:sc= -0.733 USER MOD Set 2.1: A 3 MET CE :methyl -139:sc= -2.12 (180deg=-1.69) USER MOD Set 2.2: A 12 MET CE :methyl -152:sc= -3.26 (180deg=-2.76!) USER MOD Single : A 1 MET CE :methyl -163:sc= -0.0179 (180deg=-0.199) USER MOD Single : A 1 MET N :NH3+ 165:sc= 0 (180deg=-0.258) USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.000177 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= -0.0238 K(o=-0.024,f=-0.57) 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 32 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.271 -0.233 -0.343 1.00 61.14 N ATOM 2 CA MET A 1 2.242 0.071 -1.386 1.00 54.30 C ATOM 3 C MET A 1 3.382 -0.942 -1.380 1.00 10.41 C ATOM 4 O MET A 1 4.266 -0.893 -0.524 1.00 3.43 O ATOM 5 CB MET A 1 2.799 1.484 -1.198 1.00 20.22 C ATOM 6 CG MET A 1 3.195 1.795 0.236 1.00 1.40 C ATOM 7 SD MET A 1 4.568 2.960 0.341 1.00 51.55 S ATOM 8 CE MET A 1 5.933 1.920 -0.171 1.00 35.22 C ATOM 0 H1 MET A 1 0.652 0.589 -0.195 1.00 61.14 H new ATOM 0 H2 MET A 1 0.697 -1.051 -0.631 1.00 61.14 H new ATOM 0 H3 MET A 1 1.770 -0.455 0.542 1.00 61.14 H new ATOM 0 HA MET A 1 1.734 0.013 -2.348 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.669 1.612 -1.842 1.00 20.22 H new ATOM 0 HB3 MET A 1 2.052 2.207 -1.525 1.00 20.22 H new ATOM 0 HG2 MET A 1 2.335 2.205 0.766 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.470 0.869 0.742 1.00 1.40 H new ATOM 0 HE1 MET A 1 6.874 2.384 0.123 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.845 0.944 0.306 1.00 35.22 H new ATOM 0 HE3 MET A 1 5.911 1.798 -1.254 1.00 35.22 H new ATOM 18 N CYS A 2 3.356 -1.861 -2.339 1.00 65.22 N ATOM 19 CA CYS A 2 4.386 -2.887 -2.444 1.00 20.05 C ATOM 20 C CYS A 2 5.746 -2.263 -2.742 1.00 4.54 C ATOM 21 O CYS A 2 6.775 -2.729 -2.251 1.00 4.35 O ATOM 22 CB CYS A 2 4.024 -3.893 -3.539 1.00 63.23 C ATOM 23 SG CYS A 2 5.023 -5.416 -3.510 1.00 13.21 S ATOM 0 H CYS A 2 2.632 -1.916 -3.055 1.00 65.22 H new ATOM 0 HA CYS A 2 4.445 -3.406 -1.488 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.972 -4.160 -3.439 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.140 -3.413 -4.511 1.00 63.23 H new ATOM 28 N MET A 3 5.743 -1.207 -3.548 1.00 45.01 N ATOM 29 CA MET A 3 6.977 -0.518 -3.909 1.00 52.23 C ATOM 30 C MET A 3 6.682 0.878 -4.449 1.00 23.10 C ATOM 31 O MET A 3 5.602 1.152 -4.973 1.00 20.11 O ATOM 32 CB MET A 3 7.752 -1.327 -4.951 1.00 74.12 C ATOM 33 CG MET A 3 7.195 -1.196 -6.359 1.00 63.41 C ATOM 34 SD MET A 3 8.143 -2.137 -7.572 1.00 2.44 S ATOM 35 CE MET A 3 9.786 -1.474 -7.305 1.00 45.55 C ATOM 0 H MET A 3 4.901 -0.809 -3.964 1.00 45.01 H new ATOM 0 HA MET A 3 7.585 -0.420 -3.010 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.793 -1.004 -4.949 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.744 -2.378 -4.662 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.160 -1.537 -6.369 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.187 -0.145 -6.646 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.280 -1.329 -8.266 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.713 -0.518 -6.787 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.366 -2.171 -6.700 1.00 45.55 H new ATOM 45 N PRO A 4 7.664 1.782 -4.320 1.00 22.41 N ATOM 46 CA PRO A 4 7.533 3.165 -4.790 1.00 23.31 C ATOM 47 C PRO A 4 7.511 3.261 -6.311 1.00 1.05 C ATOM 48 O PRO A 4 8.388 2.726 -6.990 1.00 42.21 O ATOM 49 CB PRO A 4 8.781 3.850 -4.229 1.00 25.11 C ATOM 50 CG PRO A 4 9.774 2.751 -4.061 1.00 51.45 C ATOM 51 CD PRO A 4 8.978 1.526 -3.707 1.00 11.41 C ATOM 0 HA PRO A 4 6.598 3.619 -4.463 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.151 4.617 -4.909 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.570 4.341 -3.279 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.343 2.595 -4.978 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.492 2.990 -3.277 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.437 0.620 -4.104 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.899 1.396 -2.628 1.00 11.41 H new ATOM 59 N CYS A 5 6.504 3.947 -6.841 1.00 4.23 N ATOM 60 CA CYS A 5 6.367 4.114 -8.284 1.00 74.20 C ATOM 61 C CYS A 5 6.815 5.508 -8.714 1.00 64.10 C ATOM 62 O CYS A 5 7.047 6.383 -7.881 1.00 15.51 O ATOM 63 CB CYS A 5 4.917 3.877 -8.710 1.00 42.42 C ATOM 64 SG CYS A 5 4.743 3.018 -10.307 1.00 30.21 S ATOM 0 H CYS A 5 5.770 4.397 -6.293 1.00 4.23 H new ATOM 0 HA CYS A 5 7.006 3.379 -8.773 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.414 3.294 -7.939 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.405 4.837 -8.768 1.00 42.42 H new ATOM 69 N PHE A 6 6.932 5.707 -10.024 1.00 61.31 N ATOM 70 CA PHE A 6 7.352 6.993 -10.566 1.00 11.13 C ATOM 71 C PHE A 6 6.653 7.279 -11.892 1.00 22.31 C ATOM 72 O PHE A 6 6.859 6.574 -12.880 1.00 51.14 O ATOM 73 CB PHE A 6 8.870 7.017 -10.762 1.00 13.01 C ATOM 74 CG PHE A 6 9.638 7.134 -9.477 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.122 8.361 -9.052 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.877 6.017 -8.693 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.829 8.472 -7.869 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.583 6.122 -7.509 1.00 22.35 C ATOM 79 CZ PHE A 6 11.061 7.350 -7.098 1.00 34.35 C ATOM 0 H PHE A 6 6.742 4.994 -10.728 1.00 61.31 H new ATOM 0 HA PHE A 6 7.072 7.768 -9.853 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.176 6.107 -11.277 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.132 7.854 -11.410 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.945 9.241 -9.652 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.508 5.053 -9.010 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.199 9.435 -7.548 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.760 5.244 -6.906 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.616 7.433 -6.175 1.00 34.35 H new ATOM 89 N THR A 7 5.823 8.318 -11.905 1.00 52.30 N ATOM 90 CA THR A 7 5.091 8.696 -13.107 1.00 12.52 C ATOM 91 C THR A 7 6.043 9.108 -14.224 1.00 73.14 C ATOM 92 O THR A 7 5.789 8.846 -15.400 1.00 53.32 O ATOM 93 CB THR A 7 4.114 9.853 -12.828 1.00 60.31 C ATOM 94 OG1 THR A 7 4.841 11.065 -12.599 1.00 62.32 O ATOM 95 CG2 THR A 7 3.240 9.545 -11.621 1.00 21.32 C ATOM 0 H THR A 7 5.641 8.912 -11.096 1.00 52.30 H new ATOM 0 HA THR A 7 4.525 7.819 -13.421 1.00 12.52 H new ATOM 0 HB THR A 7 3.472 9.974 -13.701 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.212 11.796 -12.424 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.558 10.377 -11.444 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.665 8.638 -11.810 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.870 9.399 -10.744 1.00 21.32 H new ATOM 103 N THR A 8 7.143 9.755 -13.849 1.00 1.00 N ATOM 104 CA THR A 8 8.134 10.205 -14.819 1.00 60.33 C ATOM 105 C THR A 8 8.939 9.031 -15.366 1.00 53.42 C ATOM 106 O THR A 8 9.506 9.109 -16.455 1.00 64.45 O ATOM 107 CB THR A 8 9.101 11.231 -14.200 1.00 54.50 C ATOM 108 OG1 THR A 8 9.990 11.734 -15.204 1.00 44.03 O ATOM 109 CG2 THR A 8 9.904 10.606 -13.069 1.00 4.11 C ATOM 0 H THR A 8 7.370 9.979 -12.880 1.00 1.00 H new ATOM 0 HA THR A 8 7.587 10.679 -15.634 1.00 60.33 H new ATOM 0 HB THR A 8 8.512 12.053 -13.793 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.601 12.387 -14.803 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.580 11.350 -12.648 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.225 10.252 -12.293 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.483 9.767 -13.454 1.00 4.11 H new ATOM 117 N ASP A 9 8.985 7.944 -14.603 1.00 21.34 N ATOM 118 CA ASP A 9 9.719 6.753 -15.013 1.00 12.04 C ATOM 119 C ASP A 9 8.832 5.823 -15.836 1.00 61.42 C ATOM 120 O ASP A 9 7.694 5.540 -15.459 1.00 12.44 O ATOM 121 CB ASP A 9 10.256 6.013 -13.788 1.00 52.22 C ATOM 122 CG ASP A 9 11.147 6.887 -12.927 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.555 6.431 -11.839 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.438 8.028 -13.343 1.00 44.10 O1- ATOM 0 H ASP A 9 8.523 7.863 -13.697 1.00 21.34 H new ATOM 0 HA ASP A 9 10.557 7.069 -15.634 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.419 5.652 -13.190 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.817 5.137 -14.114 1.00 52.22 H new ATOM 129 N HIS A 10 9.359 5.353 -16.961 1.00 43.01 N ATOM 130 CA HIS A 10 8.615 4.456 -17.838 1.00 62.24 C ATOM 131 C HIS A 10 8.934 2.999 -17.521 1.00 53.43 C ATOM 132 O HIS A 10 8.063 2.132 -17.601 1.00 31.54 O ATOM 133 CB HIS A 10 8.940 4.754 -19.302 1.00 31.21 C ATOM 134 CG HIS A 10 8.847 6.207 -19.653 1.00 13.22 C ATOM 135 ND1 HIS A 10 9.952 7.019 -19.796 1.00 61.15 N ATOM 136 CD2 HIS A 10 7.771 6.993 -19.892 1.00 41.34 C ATOM 137 CE1 HIS A 10 9.559 8.242 -20.106 1.00 72.53 C ATOM 138 NE2 HIS A 10 8.240 8.252 -20.170 1.00 64.11 N ATOM 0 H HIS A 10 10.299 5.578 -17.287 1.00 43.01 H new ATOM 0 HA HIS A 10 7.551 4.622 -17.669 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.947 4.400 -19.521 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.258 4.191 -19.939 1.00 31.21 H new ATOM 0 HD2 HIS A 10 6.736 6.686 -19.868 1.00 41.34 H new ATOM 0 HE1 HIS A 10 10.206 9.089 -20.278 1.00 72.53 H new ATOM 0 HE2 HIS A 10 7.663 9.064 -20.390 1.00 64.11 H new ATOM 146 N GLN A 11 10.186 2.736 -17.160 1.00 53.33 N ATOM 147 CA GLN A 11 10.619 1.383 -16.832 1.00 74.14 C ATOM 148 C GLN A 11 10.240 1.023 -15.399 1.00 32.21 C ATOM 149 O GLN A 11 10.261 -0.146 -15.017 1.00 21.34 O ATOM 150 CB GLN A 11 12.131 1.248 -17.022 1.00 43.54 C ATOM 151 CG GLN A 11 12.935 2.274 -16.242 1.00 43.54 C ATOM 152 CD GLN A 11 14.404 1.909 -16.140 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.752 0.756 -15.884 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.273 2.893 -16.341 1.00 34.11 N ATOM 0 H GLN A 11 10.918 3.442 -17.087 1.00 53.33 H new ATOM 0 HA GLN A 11 10.113 0.693 -17.507 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.439 0.248 -16.717 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.366 1.344 -18.082 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.839 3.247 -16.723 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.518 2.371 -15.240 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.939 3.834 -16.551 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.275 2.708 -16.286 1.00 34.11 H new ATOM 163 N MET A 12 9.894 2.036 -14.611 1.00 45.43 N ATOM 164 CA MET A 12 9.511 1.825 -13.220 1.00 41.10 C ATOM 165 C MET A 12 8.229 1.003 -13.128 1.00 14.12 C ATOM 166 O MET A 12 8.117 0.102 -12.297 1.00 20.41 O ATOM 167 CB MET A 12 9.320 3.168 -12.513 1.00 13.42 C ATOM 168 CG MET A 12 8.903 3.034 -11.057 1.00 3.42 C ATOM 169 SD MET A 12 10.266 2.533 -9.987 1.00 34.23 S ATOM 170 CE MET A 12 9.534 1.136 -9.139 1.00 44.15 C ATOM 0 H MET A 12 9.871 3.010 -14.912 1.00 45.43 H new ATOM 0 HA MET A 12 10.312 1.273 -12.728 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.251 3.733 -12.565 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.566 3.746 -13.047 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.504 3.986 -10.708 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.098 2.303 -10.979 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.992 1.027 -8.156 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.463 1.301 -9.024 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.701 0.229 -9.720 1.00 44.15 H new ATOM 180 N ALA A 13 7.265 1.319 -13.988 1.00 20.32 N ATOM 181 CA ALA A 13 5.993 0.608 -14.005 1.00 61.02 C ATOM 182 C ALA A 13 6.207 -0.900 -14.079 1.00 65.44 C ATOM 183 O ALA A 13 5.450 -1.674 -13.494 1.00 61.00 O ATOM 184 CB ALA A 13 5.139 1.080 -15.172 1.00 41.50 C ATOM 0 H ALA A 13 7.342 2.063 -14.682 1.00 20.32 H new ATOM 0 HA ALA A 13 5.470 0.829 -13.074 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.192 0.540 -15.172 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.947 2.149 -15.074 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.665 0.890 -16.108 1.00 41.50 H new ATOM 190 N ARG A 14 7.244 -1.310 -14.804 1.00 61.42 N ATOM 191 CA ARG A 14 7.556 -2.726 -14.957 1.00 4.12 C ATOM 192 C ARG A 14 7.641 -3.414 -13.597 1.00 73.12 C ATOM 193 O ARG A 14 7.020 -4.453 -13.375 1.00 51.32 O ATOM 194 CB ARG A 14 8.875 -2.901 -15.713 1.00 70.30 C ATOM 195 CG ARG A 14 9.265 -4.353 -15.928 1.00 3.53 C ATOM 196 CD ARG A 14 8.201 -5.106 -16.711 1.00 31.05 C ATOM 197 NE ARG A 14 7.199 -5.706 -15.834 1.00 71.02 N ATOM 198 CZ ARG A 14 7.404 -6.816 -15.134 1.00 73.14 C ATOM 199 NH1 ARG A 14 8.569 -7.445 -15.209 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 6.443 -7.300 -14.358 1.00 43.21 N ATOM 0 H ARG A 14 7.881 -0.682 -15.294 1.00 61.42 H new ATOM 0 HA ARG A 14 6.753 -3.190 -15.530 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.797 -2.407 -16.682 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.669 -2.398 -15.162 1.00 70.30 H new ATOM 0 HG2 ARG A 14 10.214 -4.401 -16.463 1.00 3.53 H new ATOM 0 HG3 ARG A 14 9.418 -4.836 -14.963 1.00 3.53 H new ATOM 0 HD2 ARG A 14 7.712 -4.424 -17.407 1.00 31.05 H new ATOM 0 HD3 ARG A 14 8.674 -5.886 -17.308 1.00 31.05 H new ATOM 0 HE ARG A 14 6.291 -5.247 -15.755 1.00 71.02 H new ATOM 0 HH11 ARG A 14 9.310 -7.077 -15.805 1.00 12.21 H new ATOM 0 HH12 ARG A 14 8.724 -8.297 -14.670 1.00 12.21 H new ATOM 0 HH21 ARG A 14 5.545 -6.820 -14.298 1.00 43.21 H new ATOM 0 HH22 ARG A 14 6.602 -8.153 -13.821 1.00 43.21 H new ATOM 214 N LYS A 15 8.416 -2.827 -12.691 1.00 53.05 N ATOM 215 CA LYS A 15 8.584 -3.382 -11.354 1.00 32.42 C ATOM 216 C LYS A 15 7.298 -3.246 -10.543 1.00 33.31 C ATOM 217 O LYS A 15 6.925 -4.151 -9.796 1.00 53.12 O ATOM 218 CB LYS A 15 9.733 -2.678 -10.627 1.00 1.14 C ATOM 219 CG LYS A 15 11.082 -2.866 -11.299 1.00 62.52 C ATOM 220 CD LYS A 15 12.067 -1.786 -10.883 1.00 62.43 C ATOM 221 CE LYS A 15 11.868 -0.510 -11.686 1.00 42.23 C ATOM 222 NZ LYS A 15 13.163 0.151 -12.007 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.938 -1.967 -12.859 1.00 53.05 H new ATOM 0 HA LYS A 15 8.820 -4.441 -11.455 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.513 -1.612 -10.564 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.790 -3.053 -9.605 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.485 -3.846 -11.041 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.956 -2.848 -12.382 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.946 -1.571 -9.821 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.086 -2.149 -11.021 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.339 -0.742 -12.611 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.238 0.179 -11.123 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 12.984 1.017 -12.555 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.656 0.395 -11.125 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.754 -0.497 -12.566 1.00 31.31 H new ATOM 236 N CYS A 16 6.624 -2.111 -10.697 1.00 3.31 N ATOM 237 CA CYS A 16 5.380 -1.857 -9.981 1.00 42.35 C ATOM 238 C CYS A 16 4.411 -3.026 -10.143 1.00 44.12 C ATOM 239 O CYS A 16 3.782 -3.461 -9.179 1.00 25.33 O ATOM 240 CB CYS A 16 4.730 -0.568 -10.487 1.00 33.01 C ATOM 241 SG CYS A 16 2.979 -0.385 -10.021 1.00 23.31 S ATOM 0 H CYS A 16 6.919 -1.352 -11.312 1.00 3.31 H new ATOM 0 HA CYS A 16 5.615 -1.746 -8.922 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.289 0.284 -10.100 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.811 -0.535 -11.573 1.00 33.01 H new ATOM 246 N ASP A 17 4.298 -3.528 -11.368 1.00 30.21 N ATOM 247 CA ASP A 17 3.407 -4.645 -11.657 1.00 74.33 C ATOM 248 C ASP A 17 3.972 -5.948 -11.098 1.00 20.44 C ATOM 249 O ASP A 17 3.228 -6.807 -10.626 1.00 54.11 O ATOM 250 CB ASP A 17 3.188 -4.775 -13.165 1.00 61.34 C ATOM 251 CG ASP A 17 2.794 -3.460 -13.808 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.156 -3.241 -14.982 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.122 -2.650 -13.135 1.00 73.12 O1- ATOM 0 H ASP A 17 4.812 -3.179 -12.177 1.00 30.21 H new ATOM 0 HA ASP A 17 2.449 -4.448 -11.175 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.101 -5.145 -13.631 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.411 -5.516 -13.354 1.00 61.34 H new ATOM 258 N ASP A 18 5.292 -6.088 -11.158 1.00 1.53 N ATOM 259 CA ASP A 18 5.958 -7.286 -10.658 1.00 43.23 C ATOM 260 C ASP A 18 5.729 -7.449 -9.159 1.00 73.15 C ATOM 261 O ASP A 18 5.321 -8.514 -8.694 1.00 70.42 O ATOM 262 CB ASP A 18 7.457 -7.223 -10.954 1.00 12.25 C ATOM 263 CG ASP A 18 8.104 -8.594 -10.954 1.00 72.42 C ATOM 264 OD1 ASP A 18 8.173 -9.218 -9.874 1.00 72.02 O ATOM 265 OD2 ASP A 18 8.542 -9.043 -12.034 1.00 1.52 O1- ATOM 0 H ASP A 18 5.922 -5.387 -11.548 1.00 1.53 H new ATOM 0 HA ASP A 18 5.531 -8.149 -11.168 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.614 -6.750 -11.924 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.945 -6.594 -10.210 1.00 12.25 H new ATOM 270 N CYS A 19 5.995 -6.388 -8.406 1.00 74.32 N ATOM 271 CA CYS A 19 5.820 -6.412 -6.958 1.00 61.35 C ATOM 272 C CYS A 19 4.408 -6.859 -6.589 1.00 64.12 C ATOM 273 O CYS A 19 4.205 -7.549 -5.590 1.00 71.41 O ATOM 274 CB CYS A 19 6.101 -5.030 -6.366 1.00 12.25 C ATOM 275 SG CYS A 19 6.651 -5.064 -4.629 1.00 61.50 S ATOM 0 H CYS A 19 6.333 -5.499 -8.774 1.00 74.32 H new ATOM 0 HA CYS A 19 6.529 -7.128 -6.543 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.864 -4.537 -6.968 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.197 -4.425 -6.438 1.00 12.25 H new ATOM 280 N CYS A 20 3.436 -6.460 -7.403 1.00 43.21 N ATOM 281 CA CYS A 20 2.043 -6.818 -7.162 1.00 13.54 C ATOM 282 C CYS A 20 1.817 -8.309 -7.396 1.00 3.21 C ATOM 283 O CYS A 20 0.920 -8.911 -6.806 1.00 31.20 O ATOM 284 CB CYS A 20 1.121 -6.003 -8.071 1.00 71.44 C ATOM 285 SG CYS A 20 1.144 -4.212 -7.738 1.00 62.14 S ATOM 0 H CYS A 20 3.587 -5.889 -8.235 1.00 43.21 H new ATOM 0 HA CYS A 20 1.810 -6.591 -6.122 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.408 -6.173 -9.109 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.101 -6.370 -7.959 1.00 71.44 H new ATOM 290 N GLY A 21 2.637 -8.898 -8.261 1.00 71.21 N ATOM 291 CA GLY A 21 2.509 -10.313 -8.557 1.00 63.31 C ATOM 292 C GLY A 21 3.270 -10.715 -9.806 1.00 31.25 C ATOM 293 O GLY A 21 4.299 -11.384 -9.726 1.00 4.44 O ATOM 0 H GLY A 21 3.387 -8.421 -8.762 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.875 -10.893 -7.710 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.455 -10.561 -8.682 1.00 63.31 H new ATOM 297 N GLY A 22 2.761 -10.306 -10.964 1.00 45.41 N ATOM 298 CA GLY A 22 3.410 -10.637 -12.219 1.00 34.14 C ATOM 299 C GLY A 22 3.171 -9.592 -13.290 1.00 73.32 C ATOM 300 O GLY A 22 2.377 -8.670 -13.102 1.00 61.24 O ATOM 0 H GLY A 22 1.910 -9.751 -11.055 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.482 -10.743 -12.053 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.044 -11.602 -12.570 1.00 34.14 H new ATOM 304 N LYS A 23 3.861 -9.734 -14.417 1.00 3.23 N ATOM 305 CA LYS A 23 3.721 -8.794 -15.523 1.00 20.35 C ATOM 306 C LYS A 23 2.253 -8.609 -15.898 1.00 22.43 C ATOM 307 O LYS A 23 1.578 -9.560 -16.290 1.00 2.32 O ATOM 308 CB LYS A 23 4.510 -9.284 -16.738 1.00 72.33 C ATOM 309 CG LYS A 23 4.502 -8.309 -17.903 1.00 64.12 C ATOM 310 CD LYS A 23 5.743 -8.460 -18.766 1.00 52.32 C ATOM 311 CE LYS A 23 5.708 -7.521 -19.963 1.00 45.02 C ATOM 312 NZ LYS A 23 6.821 -7.794 -20.914 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.523 -10.491 -14.588 1.00 3.23 H new ATOM 0 HA LYS A 23 4.120 -7.832 -15.202 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.541 -9.471 -16.439 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.096 -10.236 -17.069 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.613 -8.475 -18.511 1.00 64.12 H new ATOM 0 HG3 LYS A 23 4.443 -7.289 -17.524 1.00 64.12 H new ATOM 0 HD2 LYS A 23 6.631 -8.255 -18.168 1.00 52.32 H new ATOM 0 HD3 LYS A 23 5.823 -9.490 -19.113 1.00 52.32 H new ATOM 0 HE2 LYS A 23 4.754 -7.627 -20.480 1.00 45.02 H new ATOM 0 HE3 LYS A 23 5.770 -6.489 -19.617 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 6.763 -7.134 -21.716 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 7.732 -7.668 -20.428 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 6.747 -8.771 -21.264 1.00 51.44 H new ATOM 326 N GLY A 24 1.766 -7.378 -15.776 1.00 4.40 N ATOM 327 CA GLY A 24 0.383 -7.091 -16.107 1.00 75.05 C ATOM 328 C GLY A 24 -0.487 -6.931 -14.876 1.00 42.01 C ATOM 329 O GLY A 24 -1.562 -6.334 -14.940 1.00 52.53 O ATOM 0 H GLY A 24 2.305 -6.574 -15.454 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.337 -6.179 -16.702 1.00 75.05 H new ATOM 0 HA3 GLY A 24 -0.014 -7.896 -16.726 1.00 75.05 H new ATOM 333 N ARG A 25 -0.022 -7.466 -13.751 1.00 15.22 N ATOM 334 CA ARG A 25 -0.766 -7.381 -12.501 1.00 10.45 C ATOM 335 C ARG A 25 -0.339 -6.158 -11.694 1.00 52.41 C ATOM 336 O ARG A 25 0.823 -6.031 -11.310 1.00 73.24 O ATOM 337 CB ARG A 25 -0.558 -8.650 -11.672 1.00 71.43 C ATOM 338 CG ARG A 25 -0.597 -9.927 -12.494 1.00 22.35 C ATOM 339 CD ARG A 25 -1.184 -11.083 -11.700 1.00 4.34 C ATOM 340 NE ARG A 25 -1.726 -12.125 -12.568 1.00 25.31 N ATOM 341 CZ ARG A 25 -0.972 -12.990 -13.238 1.00 43.12 C ATOM 342 NH1 ARG A 25 0.349 -12.937 -13.138 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.539 -13.909 -14.008 1.00 50.14 N ATOM 0 H ARG A 25 0.866 -7.963 -13.680 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.824 -7.282 -12.744 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.402 -8.586 -11.160 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.327 -8.700 -10.901 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.190 -9.764 -13.394 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.411 -10.183 -12.819 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.413 -11.510 -11.059 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -1.972 -10.710 -11.046 1.00 4.34 H new ATOM 0 HE ARG A 25 -2.739 -12.192 -12.665 1.00 25.31 H new ATOM 0 HH11 ARG A 25 0.788 -12.232 -12.546 1.00 62.53 H new ATOM 0 HH12 ARG A 25 0.927 -13.602 -13.653 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -2.555 -13.952 -14.086 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -0.959 -14.572 -14.522 1.00 50.14 H new ATOM 357 N GLY A 26 -1.286 -5.260 -11.443 1.00 12.23 N ATOM 358 CA GLY A 26 -0.988 -4.059 -10.686 1.00 3.25 C ATOM 359 C GLY A 26 -1.106 -2.800 -11.522 1.00 24.32 C ATOM 360 O GLY A 26 -1.292 -2.869 -12.738 1.00 11.13 O ATOM 0 H GLY A 26 -2.255 -5.343 -11.751 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.667 -3.992 -9.836 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.022 -4.129 -10.282 1.00 3.25 H new ATOM 364 N LYS A 27 -1.001 -1.647 -10.872 1.00 24.11 N ATOM 365 CA LYS A 27 -1.099 -0.367 -11.562 1.00 32.04 C ATOM 366 C LYS A 27 -0.228 0.686 -10.883 1.00 61.25 C ATOM 367 O LYS A 27 0.071 0.585 -9.693 1.00 41.23 O ATOM 368 CB LYS A 27 -2.553 0.107 -11.600 1.00 32.44 C ATOM 369 CG LYS A 27 -3.320 -0.380 -12.818 1.00 22.41 C ATOM 370 CD LYS A 27 -4.821 -0.324 -12.591 1.00 55.25 C ATOM 371 CE LYS A 27 -5.572 -0.071 -13.889 1.00 3.41 C ATOM 372 NZ LYS A 27 -6.971 0.379 -13.642 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.848 -1.573 -9.866 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.742 -0.506 -12.583 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.062 -0.236 -10.699 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.572 1.197 -11.581 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -3.059 0.231 -13.682 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -3.024 -1.403 -13.050 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -5.159 -1.262 -12.151 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -5.053 0.465 -11.876 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -5.045 0.684 -14.472 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -5.584 -0.983 -14.485 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -7.495 0.394 -14.540 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -7.435 -0.277 -12.982 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -6.961 1.334 -13.231 1.00 54.24 H new ATOM 386 N CYS A 28 0.176 1.696 -11.646 1.00 33.30 N ATOM 387 CA CYS A 28 1.011 2.768 -11.118 1.00 64.20 C ATOM 388 C CYS A 28 0.207 4.055 -10.957 1.00 13.13 C ATOM 389 O CYS A 28 -0.159 4.698 -11.941 1.00 62.20 O ATOM 390 CB CYS A 28 2.206 3.013 -12.041 1.00 65.11 C ATOM 391 SG CYS A 28 3.453 4.151 -11.356 1.00 14.21 S ATOM 0 H CYS A 28 -0.062 1.794 -12.633 1.00 33.30 H new ATOM 0 HA CYS A 28 1.374 2.462 -10.137 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.683 2.058 -12.261 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.844 3.414 -12.988 1.00 65.11 H new ATOM 396 N TYR A 29 -0.064 4.423 -9.710 1.00 12.13 N ATOM 397 CA TYR A 29 -0.826 5.632 -9.419 1.00 54.10 C ATOM 398 C TYR A 29 -0.102 6.500 -8.394 1.00 74.01 C ATOM 399 O TYR A 29 -0.002 6.144 -7.222 1.00 21.41 O ATOM 400 CB TYR A 29 -2.220 5.269 -8.902 1.00 42.54 C ATOM 401 CG TYR A 29 -3.076 4.552 -9.921 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.647 3.319 -9.634 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.315 5.109 -11.173 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.429 2.660 -10.562 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.097 4.458 -12.106 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.652 3.233 -11.797 1.00 13.41 C ATOM 407 OH TYR A 29 -5.431 2.581 -12.724 1.00 30.43 O ATOM 0 H TYR A 29 0.232 3.902 -8.885 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.924 6.200 -10.344 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.118 4.639 -8.018 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.730 6.179 -8.588 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.476 2.867 -8.668 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -2.881 6.067 -11.419 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.864 1.701 -10.322 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.274 4.905 -13.073 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.489 3.120 -13.540 1.00 30.43 H new ATOM 417 N GLY A 30 0.403 7.643 -8.848 1.00 73.23 N ATOM 418 CA GLY A 30 1.112 8.546 -7.960 1.00 75.55 C ATOM 419 C GLY A 30 2.528 8.085 -7.675 1.00 55.41 C ATOM 420 O GLY A 30 3.104 7.286 -8.414 1.00 44.54 O ATOM 0 H GLY A 30 0.334 7.960 -9.815 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.140 9.541 -8.405 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.565 8.631 -7.021 1.00 75.55 H new ATOM 424 N PRO A 31 3.111 8.596 -6.581 1.00 73.33 N ATOM 425 CA PRO A 31 4.476 8.248 -6.176 1.00 43.14 C ATOM 426 C PRO A 31 4.585 6.810 -5.681 1.00 12.34 C ATOM 427 O PRO A 31 5.677 6.245 -5.621 1.00 71.01 O ATOM 428 CB PRO A 31 4.770 9.228 -5.039 1.00 11.54 C ATOM 429 CG PRO A 31 3.431 9.582 -4.488 1.00 21.14 C ATOM 430 CD PRO A 31 2.484 9.554 -5.656 1.00 72.01 C ATOM 0 HA PRO A 31 5.177 8.316 -7.008 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.404 8.773 -4.278 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.294 10.111 -5.403 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.125 8.872 -3.720 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.448 10.568 -4.023 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.487 9.230 -5.357 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.377 10.539 -6.110 1.00 72.01 H new ATOM 438 N GLN A 32 3.446 6.222 -5.329 1.00 24.42 N ATOM 439 CA GLN A 32 3.415 4.850 -4.839 1.00 72.22 C ATOM 440 C GLN A 32 2.685 3.938 -5.821 1.00 34.31 C ATOM 441 O GLN A 32 1.780 4.374 -6.534 1.00 54.23 O ATOM 442 CB GLN A 32 2.737 4.790 -3.469 1.00 24.33 C ATOM 443 CG GLN A 32 3.470 5.575 -2.394 1.00 54.33 C ATOM 444 CD GLN A 32 2.677 5.682 -1.106 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.458 5.508 -1.099 1.00 63.11 O ATOM 446 NE2 GLN A 32 3.366 5.969 -0.008 1.00 54.22 N ATOM 0 H GLN A 32 2.533 6.675 -5.374 1.00 24.42 H new ATOM 0 HA GLN A 32 4.443 4.502 -4.743 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.721 5.174 -3.558 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.658 3.749 -3.157 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.427 5.095 -2.188 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.689 6.576 -2.766 1.00 54.33 H new ATOM 0 HE21 GLN A 32 4.376 6.105 -0.060 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.886 6.053 0.888 1.00 54.22 H new ATOM 455 N CYS A 33 3.084 2.671 -5.852 1.00 31.22 N ATOM 456 CA CYS A 33 2.469 1.697 -6.746 1.00 4.23 C ATOM 457 C CYS A 33 1.261 1.039 -6.086 1.00 42.43 C ATOM 458 O CYS A 33 1.364 0.483 -4.991 1.00 3.41 O ATOM 459 CB CYS A 33 3.488 0.630 -7.150 1.00 45.11 C ATOM 460 SG CYS A 33 2.775 -0.766 -8.078 1.00 44.02 S ATOM 0 H CYS A 33 3.831 2.295 -5.268 1.00 31.22 H new ATOM 0 HA CYS A 33 2.131 2.223 -7.639 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.265 1.096 -7.756 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.972 0.246 -6.252 1.00 45.11 H new ATOM 465 N LEU A 34 0.117 1.105 -6.758 1.00 13.22 N ATOM 466 CA LEU A 34 -1.111 0.515 -6.237 1.00 63.23 C ATOM 467 C LEU A 34 -1.528 -0.696 -7.066 1.00 51.42 C ATOM 468 O LEU A 34 -1.740 -0.590 -8.275 1.00 24.01 O ATOM 469 CB LEU A 34 -2.234 1.552 -6.228 1.00 32.10 C ATOM 470 CG LEU A 34 -1.857 2.946 -5.726 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.086 3.837 -5.648 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.173 2.857 -4.369 1.00 70.22 C ATOM 0 H LEU A 34 0.014 1.561 -7.665 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.921 0.185 -5.216 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.623 1.646 -7.242 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.047 1.172 -5.609 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.158 3.389 -6.435 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.797 4.825 -5.289 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.533 3.927 -6.638 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.810 3.399 -4.961 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -0.912 3.858 -4.027 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -1.849 2.393 -3.651 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.268 2.256 -4.456 1.00 70.22 H new ATOM 484 N CYS A 35 -1.645 -1.845 -6.410 1.00 55.40 N ATOM 485 CA CYS A 35 -2.039 -3.075 -7.084 1.00 1.13 C ATOM 486 C CYS A 35 -3.557 -3.174 -7.196 1.00 11.13 C ATOM 487 O CYS A 35 -4.272 -3.052 -6.201 1.00 45.25 O ATOM 488 CB CYS A 35 -1.492 -4.291 -6.334 1.00 3.52 C ATOM 489 SG CYS A 35 0.268 -4.157 -5.883 1.00 24.35 S ATOM 0 H CYS A 35 -1.472 -1.950 -5.410 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.619 -3.057 -8.090 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.078 -4.439 -5.427 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.631 -5.178 -6.952 1.00 3.52 H new ATOM 494 N ARG A 36 -4.044 -3.393 -8.414 1.00 44.14 N ATOM 495 CA ARG A 36 -5.477 -3.507 -8.655 1.00 13.02 C ATOM 496 C ARG A 36 -6.097 -4.571 -7.754 1.00 4.24 C ATOM 497 O ARG A 36 -7.259 -4.463 -7.360 1.00 54.12 O ATOM 498 CB ARG A 36 -5.742 -3.847 -10.122 1.00 3.14 C ATOM 499 CG ARG A 36 -4.907 -5.007 -10.639 1.00 65.30 C ATOM 500 CD ARG A 36 -5.783 -6.137 -11.157 1.00 44.00 C ATOM 501 NE ARG A 36 -6.009 -7.164 -10.143 1.00 13.52 N ATOM 502 CZ ARG A 36 -6.924 -8.120 -10.256 1.00 42.43 C ATOM 503 NH1 ARG A 36 -7.695 -8.181 -11.333 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -7.069 -9.019 -9.290 1.00 4.52 N ATOM 0 H ARG A 36 -3.467 -3.495 -9.249 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.937 -2.547 -8.423 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.798 -4.087 -10.245 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -5.542 -2.966 -10.732 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.252 -4.658 -11.437 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.266 -5.379 -9.840 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -6.741 -5.732 -11.483 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -5.313 -6.588 -12.031 1.00 44.00 H new ATOM 0 HE ARG A 36 -5.432 -7.146 -9.302 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -7.586 -7.493 -12.078 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -8.397 -8.916 -11.417 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -6.477 -8.976 -8.460 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -7.772 -9.753 -9.378 1.00 4.52 H new