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+ -167:sc= 1.16 (180deg=-0.124) USER MOD Set 1.2: A 29 TYR OH : rot 165:sc= 0.282 USER MOD Set 2.1: A 3 MET CE :methyl -154:sc= -3.34 (180deg=-2.45!) USER MOD Set 2.2: A 12 MET CE :methyl 142:sc= -4.23 (180deg=-3!) USER MOD Single : A 1 MET CE :methyl 162:sc= 0 (180deg=-0.156) USER MOD Single : A 1 MET N :NH3+ 137:sc= -0.181 (180deg=-1.04) 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=-0.014) USER MOD Single : A 11 GLN : amide:sc= -0.777 X(o=-0.78,f=-1.1) 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 K(o=0,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.390 0.048 0.134 1.00 61.14 N ATOM 2 CA MET A 1 2.123 0.054 -1.127 1.00 54.30 C ATOM 3 C MET A 1 3.216 -1.009 -1.125 1.00 10.41 C ATOM 4 O MET A 1 3.934 -1.174 -0.138 1.00 3.43 O ATOM 5 CB MET A 1 2.735 1.433 -1.379 1.00 20.22 C ATOM 6 CG MET A 1 3.660 1.899 -0.267 1.00 1.40 C ATOM 7 SD MET A 1 5.392 1.523 -0.601 1.00 51.55 S ATOM 8 CE MET A 1 6.155 3.107 -0.262 1.00 35.22 C ATOM 0 H1 MET A 1 1.234 1.027 0.450 1.00 61.14 H new ATOM 0 H2 MET A 1 0.472 -0.423 -0.000 1.00 61.14 H new ATOM 0 H3 MET A 1 1.940 -0.464 0.853 1.00 61.14 H new ATOM 0 HA MET A 1 1.421 -0.175 -1.928 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.290 1.409 -2.317 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.933 2.161 -1.502 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.545 2.974 -0.131 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.363 1.426 0.669 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.226 2.970 -0.110 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.991 3.778 -1.106 1.00 35.22 H new ATOM 0 HE3 MET A 1 5.713 3.539 0.636 1.00 35.22 H new ATOM 18 N CYS A 2 3.339 -1.727 -2.236 1.00 65.22 N ATOM 19 CA CYS A 2 4.344 -2.775 -2.363 1.00 20.05 C ATOM 20 C CYS A 2 5.710 -2.181 -2.696 1.00 4.54 C ATOM 21 O CYS A 2 6.741 -2.676 -2.242 1.00 4.35 O ATOM 22 CB CYS A 2 3.934 -3.777 -3.444 1.00 63.23 C ATOM 23 SG CYS A 2 4.909 -5.316 -3.440 1.00 13.21 S ATOM 0 H CYS A 2 2.754 -1.602 -3.062 1.00 65.22 H new ATOM 0 HA CYS A 2 4.415 -3.293 -1.406 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.881 -4.026 -3.313 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.030 -3.301 -4.420 1.00 63.23 H new ATOM 28 N MET A 3 5.708 -1.117 -3.491 1.00 45.01 N ATOM 29 CA MET A 3 6.946 -0.454 -3.883 1.00 52.23 C ATOM 30 C MET A 3 6.665 0.941 -4.434 1.00 23.10 C ATOM 31 O MET A 3 5.579 1.229 -4.937 1.00 20.11 O ATOM 32 CB MET A 3 7.686 -1.288 -4.930 1.00 74.12 C ATOM 33 CG MET A 3 7.111 -1.155 -6.332 1.00 63.41 C ATOM 34 SD MET A 3 8.030 -2.112 -7.553 1.00 2.44 S ATOM 35 CE MET A 3 9.682 -1.459 -7.323 1.00 45.55 C ATOM 0 H MET A 3 4.863 -0.695 -3.877 1.00 45.01 H new ATOM 0 HA MET A 3 7.573 -0.356 -2.997 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.734 -0.989 -4.946 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.658 -2.336 -4.633 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.071 -1.483 -6.327 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.113 -0.105 -6.623 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.250 -1.574 -8.246 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.623 -0.402 -7.063 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.180 -2.003 -6.520 1.00 45.55 H new ATOM 45 N PRO A 4 7.665 1.829 -4.338 1.00 22.41 N ATOM 46 CA PRO A 4 7.550 3.208 -4.821 1.00 23.31 C ATOM 47 C PRO A 4 7.496 3.286 -6.343 1.00 1.05 C ATOM 48 O PRO A 4 8.348 2.729 -7.035 1.00 42.21 O ATOM 49 CB PRO A 4 8.823 3.876 -4.297 1.00 25.11 C ATOM 50 CG PRO A 4 9.798 2.761 -4.138 1.00 51.45 C ATOM 51 CD PRO A 4 8.988 1.555 -3.751 1.00 11.41 C ATOM 0 HA PRO A 4 6.631 3.684 -4.479 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.192 4.628 -4.995 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.643 4.383 -3.349 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.343 2.584 -5.065 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.538 2.996 -3.373 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.421 0.636 -4.147 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.931 1.440 -2.669 1.00 11.41 H new ATOM 59 N CYS A 5 6.488 3.982 -6.860 1.00 4.23 N ATOM 60 CA CYS A 5 6.321 4.134 -8.300 1.00 74.20 C ATOM 61 C CYS A 5 6.726 5.535 -8.749 1.00 64.10 C ATOM 62 O CYS A 5 6.931 6.428 -7.927 1.00 15.51 O ATOM 63 CB CYS A 5 4.871 3.857 -8.699 1.00 42.42 C ATOM 64 SG CYS A 5 4.691 2.990 -10.292 1.00 30.21 S ATOM 0 H CYS A 5 5.774 4.450 -6.302 1.00 4.23 H new ATOM 0 HA CYS A 5 6.970 3.411 -8.794 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.398 3.262 -7.918 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.332 4.803 -8.749 1.00 42.42 H new ATOM 69 N PHE A 6 6.838 5.720 -10.061 1.00 61.31 N ATOM 70 CA PHE A 6 7.218 7.013 -10.620 1.00 11.13 C ATOM 71 C PHE A 6 6.510 7.258 -11.950 1.00 22.31 C ATOM 72 O PHE A 6 6.663 6.489 -12.901 1.00 51.14 O ATOM 73 CB PHE A 6 8.734 7.080 -10.817 1.00 13.01 C ATOM 74 CG PHE A 6 9.503 7.153 -9.528 1.00 63.40 C ATOM 75 CD1 PHE A 6 9.905 8.374 -9.013 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.821 5.998 -8.831 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.613 8.442 -7.828 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.528 6.060 -7.644 1.00 22.35 C ATOM 79 CZ PHE A 6 10.923 7.284 -7.142 1.00 34.35 C ATOM 0 H PHE A 6 6.671 4.992 -10.756 1.00 61.31 H new ATOM 0 HA PHE A 6 6.915 7.789 -9.918 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.059 6.202 -11.376 1.00 13.01 H new ATOM 0 HB3 PHE A 6 8.975 7.952 -11.425 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.663 9.283 -9.543 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.513 5.038 -9.219 1.00 31.31 H new ATOM 0 HE1 PHE A 6 10.924 9.400 -7.439 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.771 5.153 -7.111 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.474 7.336 -6.214 1.00 34.35 H new ATOM 89 N THR A 7 5.734 8.335 -12.009 1.00 52.30 N ATOM 90 CA THR A 7 5.000 8.683 -13.221 1.00 12.52 C ATOM 91 C THR A 7 5.951 9.082 -14.342 1.00 73.14 C ATOM 92 O THR A 7 5.704 8.790 -15.514 1.00 53.32 O ATOM 93 CB THR A 7 4.011 9.836 -12.967 1.00 60.31 C ATOM 94 OG1 THR A 7 4.728 11.043 -12.681 1.00 62.32 O ATOM 95 CG2 THR A 7 3.081 9.506 -11.808 1.00 21.32 C ATOM 0 H THR A 7 5.597 8.982 -11.232 1.00 52.30 H new ATOM 0 HA THR A 7 4.442 7.795 -13.520 1.00 12.52 H new ATOM 0 HB THR A 7 3.411 9.975 -13.866 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.092 11.772 -12.522 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.392 10.335 -11.647 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.516 8.604 -12.041 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.669 9.343 -10.905 1.00 21.32 H new ATOM 103 N THR A 8 7.041 9.752 -13.980 1.00 1.00 N ATOM 104 CA THR A 8 8.029 10.192 -14.957 1.00 60.33 C ATOM 105 C THR A 8 8.846 9.016 -15.481 1.00 53.42 C ATOM 106 O THR A 8 9.413 9.079 -16.571 1.00 64.45 O ATOM 107 CB THR A 8 8.986 11.240 -14.356 1.00 54.50 C ATOM 108 OG1 THR A 8 9.878 11.724 -15.365 1.00 44.03 O ATOM 109 CG2 THR A 8 9.786 10.645 -13.207 1.00 4.11 C ATOM 0 H THR A 8 7.262 10.002 -13.016 1.00 1.00 H new ATOM 0 HA THR A 8 7.478 10.644 -15.782 1.00 60.33 H new ATOM 0 HB THR A 8 8.389 12.068 -13.972 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.482 12.391 -14.976 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.455 11.403 -12.798 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.105 10.304 -12.428 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.373 9.801 -13.571 1.00 4.11 H new ATOM 117 N ASP A 9 8.901 7.944 -14.697 1.00 21.34 N ATOM 118 CA ASP A 9 9.646 6.753 -15.084 1.00 12.04 C ATOM 119 C ASP A 9 8.773 5.806 -15.901 1.00 61.42 C ATOM 120 O ASP A 9 7.636 5.515 -15.527 1.00 12.44 O ATOM 121 CB ASP A 9 10.178 6.034 -13.842 1.00 52.22 C ATOM 122 CG ASP A 9 11.026 6.937 -12.969 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.391 6.510 -11.852 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.325 8.069 -13.401 1.00 44.10 O1- ATOM 0 H ASP A 9 8.438 7.876 -13.790 1.00 21.34 H new ATOM 0 HA ASP A 9 10.487 7.065 -15.703 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.339 5.653 -13.259 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.769 5.172 -14.150 1.00 52.22 H new ATOM 129 N HIS A 10 9.311 5.328 -17.019 1.00 43.01 N ATOM 130 CA HIS A 10 8.581 4.414 -17.890 1.00 62.24 C ATOM 131 C HIS A 10 8.912 2.963 -17.553 1.00 53.43 C ATOM 132 O HIS A 10 8.053 2.086 -17.637 1.00 31.54 O ATOM 133 CB HIS A 10 8.911 4.700 -19.354 1.00 31.21 C ATOM 134 CG HIS A 10 8.092 5.804 -19.949 1.00 13.22 C ATOM 135 ND1 HIS A 10 8.642 6.976 -20.425 1.00 61.15 N ATOM 136 CD2 HIS A 10 6.757 5.910 -20.145 1.00 41.34 C ATOM 137 CE1 HIS A 10 7.680 7.755 -20.886 1.00 72.53 C ATOM 138 NE2 HIS A 10 6.527 7.131 -20.729 1.00 64.11 N ATOM 0 H HIS A 10 10.250 5.559 -17.343 1.00 43.01 H new ATOM 0 HA HIS A 10 7.514 4.571 -17.730 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.967 4.958 -19.436 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.758 3.791 -19.936 1.00 31.21 H new ATOM 0 HD2 HIS A 10 6.011 5.172 -19.890 1.00 41.34 H new ATOM 0 HE1 HIS A 10 7.814 8.736 -21.318 1.00 72.53 H new ATOM 0 HE2 HIS A 10 5.614 7.497 -20.998 1.00 64.11 H new ATOM 146 N GLN A 11 10.163 2.719 -17.176 1.00 53.33 N ATOM 147 CA GLN A 11 10.607 1.373 -16.830 1.00 74.14 C ATOM 148 C GLN A 11 10.214 1.022 -15.399 1.00 32.21 C ATOM 149 O GLN A 11 10.245 -0.143 -15.006 1.00 21.34 O ATOM 150 CB GLN A 11 12.122 1.255 -17.000 1.00 43.54 C ATOM 151 CG GLN A 11 12.910 2.193 -16.100 1.00 43.54 C ATOM 152 CD GLN A 11 13.251 3.504 -16.781 1.00 64.12 C ATOM 153 OE1 GLN A 11 12.755 4.563 -16.398 1.00 53.20 O ATOM 154 NE2 GLN A 11 14.104 3.440 -17.797 1.00 34.11 N ATOM 0 H GLN A 11 10.886 3.434 -17.102 1.00 53.33 H new ATOM 0 HA GLN A 11 10.117 0.670 -17.504 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.424 0.228 -16.793 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.380 1.460 -18.039 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.333 2.396 -15.198 1.00 43.54 H new ATOM 0 HG3 GLN A 11 13.830 1.701 -15.785 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.492 2.540 -18.082 1.00 34.11 H new ATOM 0 HE22 GLN A 11 14.372 4.290 -18.293 1.00 34.11 H new ATOM 163 N MET A 12 9.846 2.038 -14.625 1.00 45.43 N ATOM 164 CA MET A 12 9.446 1.835 -13.237 1.00 41.10 C ATOM 165 C MET A 12 8.191 0.972 -13.154 1.00 14.12 C ATOM 166 O MET A 12 8.094 0.080 -12.311 1.00 20.41 O ATOM 167 CB MET A 12 9.199 3.181 -12.554 1.00 13.42 C ATOM 168 CG MET A 12 8.765 3.055 -11.102 1.00 3.42 C ATOM 169 SD MET A 12 10.075 2.421 -10.038 1.00 34.23 S ATOM 170 CE MET A 12 9.347 0.881 -9.485 1.00 44.15 C ATOM 0 H MET A 12 9.816 3.009 -14.935 1.00 45.43 H new ATOM 0 HA MET A 12 10.256 1.318 -12.723 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.111 3.776 -12.602 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.434 3.725 -13.108 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.446 4.031 -10.736 1.00 3.42 H new ATOM 0 HG3 MET A 12 7.901 2.393 -11.041 1.00 3.42 H new ATOM 0 HE1 MET A 12 10.119 0.113 -9.429 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.903 1.022 -8.500 1.00 44.15 H new ATOM 0 HE3 MET A 12 8.576 0.569 -10.190 1.00 44.15 H new ATOM 180 N ALA A 13 7.232 1.242 -14.033 1.00 20.32 N ATOM 181 CA ALA A 13 5.984 0.489 -14.059 1.00 61.02 C ATOM 182 C ALA A 13 6.251 -1.011 -14.111 1.00 65.44 C ATOM 183 O ALA A 13 5.508 -1.803 -13.530 1.00 61.00 O ATOM 184 CB ALA A 13 5.134 0.918 -15.245 1.00 41.50 C ATOM 0 H ALA A 13 7.295 1.977 -14.737 1.00 20.32 H new ATOM 0 HA ALA A 13 5.439 0.703 -13.140 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.205 0.348 -15.252 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.907 1.981 -15.164 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.680 0.733 -16.170 1.00 41.50 H new ATOM 190 N ARG A 14 7.313 -1.396 -14.811 1.00 61.42 N ATOM 191 CA ARG A 14 7.674 -2.802 -14.940 1.00 4.12 C ATOM 192 C ARG A 14 7.752 -3.472 -13.571 1.00 73.12 C ATOM 193 O ARG A 14 7.143 -4.517 -13.344 1.00 51.32 O ATOM 194 CB ARG A 14 9.015 -2.941 -15.663 1.00 70.30 C ATOM 195 CG ARG A 14 9.347 -4.370 -16.061 1.00 3.53 C ATOM 196 CD ARG A 14 10.225 -4.413 -17.302 1.00 31.05 C ATOM 197 NE ARG A 14 11.092 -5.589 -17.319 1.00 71.02 N ATOM 198 CZ ARG A 14 11.769 -5.988 -18.390 1.00 73.14 C ATOM 199 NH1 ARG A 14 11.681 -5.307 -19.525 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 12.537 -7.068 -18.327 1.00 43.21 N ATOM 0 H ARG A 14 7.938 -0.754 -15.297 1.00 61.42 H new ATOM 0 HA ARG A 14 6.899 -3.298 -15.525 1.00 4.12 H new ATOM 0 HB2 ARG A 14 9.003 -2.317 -16.557 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.807 -2.559 -15.019 1.00 70.30 H new ATOM 0 HG2 ARG A 14 9.856 -4.870 -15.237 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.425 -4.921 -16.247 1.00 3.53 H new ATOM 0 HD2 ARG A 14 9.595 -4.414 -18.192 1.00 31.05 H new ATOM 0 HD3 ARG A 14 10.836 -3.511 -17.345 1.00 31.05 H new ATOM 0 HE ARG A 14 11.182 -6.134 -16.461 1.00 71.02 H new ATOM 0 HH11 ARG A 14 11.093 -4.475 -19.576 1.00 12.21 H new ATOM 0 HH12 ARG A 14 12.202 -5.615 -20.346 1.00 12.21 H new ATOM 0 HH21 ARG A 14 12.608 -7.593 -17.455 1.00 43.21 H new ATOM 0 HH22 ARG A 14 13.056 -7.373 -19.150 1.00 43.21 H new ATOM 214 N LYS A 15 8.504 -2.862 -12.662 1.00 53.05 N ATOM 215 CA LYS A 15 8.661 -3.398 -11.315 1.00 32.42 C ATOM 216 C LYS A 15 7.353 -3.306 -10.537 1.00 33.31 C ATOM 217 O LYS A 15 6.978 -4.237 -9.823 1.00 53.12 O ATOM 218 CB LYS A 15 9.763 -2.641 -10.569 1.00 1.14 C ATOM 219 CG LYS A 15 11.147 -2.836 -11.166 1.00 62.52 C ATOM 220 CD LYS A 15 12.061 -1.666 -10.849 1.00 62.43 C ATOM 221 CE LYS A 15 11.845 -0.511 -11.816 1.00 42.23 C ATOM 222 NZ LYS A 15 13.127 0.144 -12.195 1.00 31.31 N1+ ATOM 0 H LYS A 15 9.015 -1.996 -12.833 1.00 53.05 H new ATOM 0 HA LYS A 15 8.941 -4.448 -11.399 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.524 -1.578 -10.567 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.776 -2.967 -9.529 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.585 -3.756 -10.779 1.00 62.52 H new ATOM 0 HG3 LYS A 15 11.065 -2.952 -12.247 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.879 -1.327 -9.829 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.100 -1.992 -10.896 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.346 -0.877 -12.713 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.182 0.225 -11.360 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 12.936 0.925 -12.854 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.592 0.516 -11.342 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.750 -0.551 -12.653 1.00 31.31 H new ATOM 236 N CYS A 16 6.661 -2.182 -10.682 1.00 3.31 N ATOM 237 CA CYS A 16 5.392 -1.969 -9.994 1.00 42.35 C ATOM 238 C CYS A 16 4.451 -3.150 -10.213 1.00 44.12 C ATOM 239 O CYS A 16 3.694 -3.529 -9.318 1.00 25.33 O ATOM 240 CB CYS A 16 4.732 -0.679 -10.485 1.00 33.01 C ATOM 241 SG CYS A 16 2.993 -0.494 -9.976 1.00 23.31 S ATOM 0 H CYS A 16 6.957 -1.403 -11.270 1.00 3.31 H new ATOM 0 HA CYS A 16 5.595 -1.881 -8.927 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.301 0.173 -10.112 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.786 -0.647 -11.573 1.00 33.01 H new ATOM 246 N ASP A 17 4.502 -3.727 -11.409 1.00 30.21 N ATOM 247 CA ASP A 17 3.656 -4.865 -11.746 1.00 74.33 C ATOM 248 C ASP A 17 4.184 -6.145 -11.104 1.00 20.44 C ATOM 249 O ASP A 17 3.412 -6.996 -10.666 1.00 54.11 O ATOM 250 CB ASP A 17 3.575 -5.037 -13.264 1.00 61.34 C ATOM 251 CG ASP A 17 3.341 -3.722 -13.983 1.00 41.41 C ATOM 252 OD1 ASP A 17 4.024 -3.470 -14.998 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.473 -2.947 -13.531 1.00 73.12 O1- ATOM 0 H ASP A 17 5.121 -3.425 -12.161 1.00 30.21 H new ATOM 0 HA ASP A 17 2.657 -4.670 -11.357 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.500 -5.486 -13.626 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.768 -5.729 -13.506 1.00 61.34 H new ATOM 258 N ASP A 18 5.506 -6.273 -11.056 1.00 1.53 N ATOM 259 CA ASP A 18 6.138 -7.448 -10.468 1.00 43.23 C ATOM 260 C ASP A 18 5.828 -7.545 -8.978 1.00 73.15 C ATOM 261 O ASP A 18 5.392 -8.589 -8.490 1.00 70.42 O ATOM 262 CB ASP A 18 7.652 -7.401 -10.684 1.00 12.25 C ATOM 263 CG ASP A 18 8.290 -8.775 -10.611 1.00 72.42 C ATOM 264 OD1 ASP A 18 9.157 -8.980 -9.734 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.924 -9.643 -11.429 1.00 1.52 O1- ATOM 0 H ASP A 18 6.160 -5.578 -11.417 1.00 1.53 H new ATOM 0 HA ASP A 18 5.735 -8.332 -10.963 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.864 -6.956 -11.656 1.00 12.25 H new ATOM 0 HB3 ASP A 18 8.103 -6.753 -9.932 1.00 12.25 H new ATOM 270 N CYS A 19 6.056 -6.451 -8.259 1.00 74.32 N ATOM 271 CA CYS A 19 5.802 -6.412 -6.824 1.00 61.35 C ATOM 272 C CYS A 19 4.373 -6.847 -6.511 1.00 64.12 C ATOM 273 O CYS A 19 4.116 -7.490 -5.494 1.00 71.41 O ATOM 274 CB CYS A 19 6.048 -5.003 -6.279 1.00 12.25 C ATOM 275 SG CYS A 19 6.556 -4.961 -4.530 1.00 61.50 S ATOM 0 H CYS A 19 6.416 -5.579 -8.647 1.00 74.32 H new ATOM 0 HA CYS A 19 6.489 -7.107 -6.341 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.818 -4.521 -6.882 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.137 -4.416 -6.396 1.00 12.25 H new ATOM 280 N CYS A 20 3.446 -6.490 -7.395 1.00 43.21 N ATOM 281 CA CYS A 20 2.043 -6.842 -7.216 1.00 13.54 C ATOM 282 C CYS A 20 1.821 -8.333 -7.458 1.00 3.21 C ATOM 283 O CYS A 20 0.896 -8.931 -6.909 1.00 31.20 O ATOM 284 CB CYS A 20 1.164 -6.025 -8.164 1.00 71.44 C ATOM 285 SG CYS A 20 1.109 -4.245 -7.777 1.00 62.14 S ATOM 0 H CYS A 20 3.642 -5.957 -8.242 1.00 43.21 H new ATOM 0 HA CYS A 20 1.766 -6.613 -6.187 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.529 -6.153 -9.183 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.150 -6.424 -8.136 1.00 71.44 H new ATOM 290 N GLY A 21 2.676 -8.927 -8.285 1.00 71.21 N ATOM 291 CA GLY A 21 2.557 -10.341 -8.585 1.00 63.31 C ATOM 292 C GLY A 21 3.270 -10.723 -9.868 1.00 31.25 C ATOM 293 O GLY A 21 4.316 -11.368 -9.836 1.00 4.44 O ATOM 0 H GLY A 21 3.449 -8.453 -8.752 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.968 -10.921 -7.758 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.503 -10.605 -8.666 1.00 63.31 H new ATOM 297 N GLY A 22 2.700 -10.326 -11.001 1.00 45.41 N ATOM 298 CA GLY A 22 3.300 -10.641 -12.284 1.00 34.14 C ATOM 299 C GLY A 22 3.141 -9.519 -13.291 1.00 73.32 C ATOM 300 O GLY A 22 2.474 -8.521 -13.019 1.00 61.24 O ATOM 0 H GLY A 22 1.833 -9.791 -11.053 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.360 -10.851 -12.144 1.00 34.14 H new ATOM 0 HA3 GLY A 22 2.845 -11.548 -12.681 1.00 34.14 H new ATOM 304 N LYS A 23 3.757 -9.681 -14.456 1.00 3.23 N ATOM 305 CA LYS A 23 3.682 -8.673 -15.508 1.00 20.35 C ATOM 306 C LYS A 23 2.232 -8.377 -15.876 1.00 22.43 C ATOM 307 O LYS A 23 1.483 -9.275 -16.257 1.00 2.32 O ATOM 308 CB LYS A 23 4.448 -9.142 -16.747 1.00 72.33 C ATOM 309 CG LYS A 23 4.317 -8.203 -17.935 1.00 64.12 C ATOM 310 CD LYS A 23 3.228 -8.660 -18.890 1.00 52.32 C ATOM 311 CE LYS A 23 3.783 -9.577 -19.970 1.00 45.02 C ATOM 312 NZ LYS A 23 4.315 -8.808 -21.129 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.314 -10.501 -14.697 1.00 3.23 H new ATOM 0 HA LYS A 23 4.137 -7.757 -15.132 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.503 -9.248 -16.493 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.088 -10.130 -17.034 1.00 72.33 H new ATOM 0 HG2 LYS A 23 4.093 -7.197 -17.581 1.00 64.12 H new ATOM 0 HG3 LYS A 23 5.268 -8.150 -18.465 1.00 64.12 H new ATOM 0 HD2 LYS A 23 2.449 -9.181 -18.333 1.00 52.32 H new ATOM 0 HD3 LYS A 23 2.761 -7.791 -19.354 1.00 52.32 H new ATOM 0 HE2 LYS A 23 4.576 -10.195 -19.549 1.00 45.02 H new ATOM 0 HE3 LYS A 23 2.999 -10.253 -20.311 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 4.684 -9.468 -21.843 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 3.552 -8.237 -21.546 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 5.081 -8.182 -20.808 1.00 51.44 H new ATOM 326 N GLY A 24 1.843 -7.111 -15.758 1.00 4.40 N ATOM 327 CA GLY A 24 0.484 -6.720 -16.083 1.00 75.05 C ATOM 328 C GLY A 24 -0.404 -6.632 -14.857 1.00 42.01 C ATOM 329 O GLY A 24 -1.444 -5.975 -14.881 1.00 52.53 O ATOM 0 H GLY A 24 2.445 -6.350 -15.443 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.498 -5.754 -16.587 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.060 -7.439 -16.784 1.00 75.05 H new ATOM 333 N ARG A 25 0.008 -7.297 -13.782 1.00 15.22 N ATOM 334 CA ARG A 25 -0.758 -7.294 -12.543 1.00 10.45 C ATOM 335 C ARG A 25 -0.431 -6.062 -11.703 1.00 52.41 C ATOM 336 O ARG A 25 0.713 -5.862 -11.297 1.00 73.24 O ATOM 337 CB ARG A 25 -0.473 -8.564 -11.738 1.00 71.43 C ATOM 338 CG ARG A 25 -0.458 -9.829 -12.580 1.00 22.35 C ATOM 339 CD ARG A 25 -0.946 -11.032 -11.789 1.00 4.34 C ATOM 340 NE ARG A 25 -0.757 -12.281 -12.520 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.252 -13.448 -12.123 1.00 43.12 C ATOM 342 NH1 ARG A 25 -1.963 -13.523 -11.005 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.037 -14.542 -12.842 1.00 50.14 N ATOM 0 H ARG A 25 0.868 -7.844 -13.745 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.817 -7.266 -12.801 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.490 -8.459 -11.239 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.227 -8.666 -10.958 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.088 -9.690 -13.458 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.554 -10.015 -12.940 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.412 -11.083 -10.840 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.003 -10.906 -11.553 1.00 4.34 H new ATOM 0 HE ARG A 25 -0.215 -12.256 -13.384 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.130 -12.684 -10.450 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -2.343 -14.420 -10.701 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -0.491 -14.488 -13.702 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -1.418 -15.437 -12.535 1.00 50.14 H new ATOM 357 N GLY A 26 -1.443 -5.240 -11.448 1.00 12.23 N ATOM 358 CA GLY A 26 -1.242 -4.037 -10.660 1.00 3.25 C ATOM 359 C GLY A 26 -1.353 -2.774 -11.490 1.00 24.32 C ATOM 360 O GLY A 26 -1.705 -2.826 -12.668 1.00 11.13 O ATOM 0 H GLY A 26 -2.399 -5.385 -11.773 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.978 -4.006 -9.857 1.00 3.25 H new ATOM 0 HA3 GLY A 26 -0.259 -4.074 -10.191 1.00 3.25 H new ATOM 364 N LYS A 27 -1.054 -1.635 -10.874 1.00 24.11 N ATOM 365 CA LYS A 27 -1.124 -0.352 -11.562 1.00 32.04 C ATOM 366 C LYS A 27 -0.239 0.683 -10.874 1.00 61.25 C ATOM 367 O LYS A 27 0.096 0.543 -9.697 1.00 41.23 O ATOM 368 CB LYS A 27 -2.569 0.148 -11.610 1.00 32.44 C ATOM 369 CG LYS A 27 -2.921 0.871 -12.899 1.00 22.41 C ATOM 370 CD LYS A 27 -4.343 0.568 -13.338 1.00 55.25 C ATOM 371 CE LYS A 27 -4.635 1.138 -14.718 1.00 3.41 C ATOM 372 NZ LYS A 27 -4.400 2.608 -14.770 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.761 -1.575 -9.899 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.763 -0.495 -12.580 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.242 -0.700 -11.484 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.740 0.819 -10.768 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.804 1.945 -12.758 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.226 0.575 -13.685 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -4.499 -0.511 -13.348 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -5.044 0.985 -12.615 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -4.005 0.643 -15.457 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -5.669 0.925 -14.988 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -4.812 2.995 -15.643 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -4.846 3.060 -13.946 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -3.377 2.797 -14.757 1.00 54.24 H new ATOM 386 N CYS A 28 0.133 1.722 -11.613 1.00 33.30 N ATOM 387 CA CYS A 28 0.977 2.781 -11.074 1.00 64.20 C ATOM 388 C CYS A 28 0.173 4.059 -10.854 1.00 13.13 C ATOM 389 O CYS A 28 -0.220 4.730 -11.808 1.00 62.20 O ATOM 390 CB CYS A 28 2.149 3.060 -12.019 1.00 65.11 C ATOM 391 SG CYS A 28 3.400 4.194 -11.336 1.00 14.21 S ATOM 0 H CYS A 28 -0.137 1.853 -12.588 1.00 33.30 H new ATOM 0 HA CYS A 28 1.366 2.446 -10.112 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.630 2.115 -12.273 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.762 3.480 -12.947 1.00 65.11 H new ATOM 396 N TYR A 29 -0.068 4.389 -9.591 1.00 12.13 N ATOM 397 CA TYR A 29 -0.829 5.584 -9.244 1.00 54.10 C ATOM 398 C TYR A 29 -0.052 6.458 -8.263 1.00 74.01 C ATOM 399 O TYR A 29 0.207 6.058 -7.129 1.00 21.41 O ATOM 400 CB TYR A 29 -2.181 5.198 -8.642 1.00 42.54 C ATOM 401 CG TYR A 29 -3.159 4.648 -9.654 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.519 3.306 -9.645 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.727 5.471 -10.619 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.412 2.799 -10.567 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.623 4.973 -11.545 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.962 3.636 -11.516 1.00 13.41 C ATOM 407 OH TYR A 29 -5.853 3.136 -12.437 1.00 30.43 O ATOM 0 H TYR A 29 0.253 3.846 -8.789 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.997 6.155 -10.157 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.023 4.454 -7.861 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.620 6.074 -8.164 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.092 2.648 -8.903 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.463 6.518 -10.645 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.679 1.753 -10.546 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -5.056 5.627 -12.288 1.00 31.12 H new ATOM 0 HH TYR A 29 -6.325 3.877 -12.871 1.00 30.43 H new ATOM 417 N GLY A 30 0.316 7.655 -8.710 1.00 73.23 N ATOM 418 CA GLY A 30 1.058 8.568 -7.859 1.00 75.55 C ATOM 419 C GLY A 30 2.485 8.114 -7.629 1.00 55.41 C ATOM 420 O GLY A 30 3.041 7.328 -8.396 1.00 44.54 O ATOM 0 H GLY A 30 0.114 8.009 -9.645 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.064 9.559 -8.312 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.550 8.660 -6.899 1.00 75.55 H new ATOM 424 N PRO A 31 3.102 8.616 -6.548 1.00 73.33 N ATOM 425 CA PRO A 31 4.483 8.272 -6.194 1.00 43.14 C ATOM 426 C PRO A 31 4.617 6.828 -5.721 1.00 12.34 C ATOM 427 O PRO A 31 5.723 6.297 -5.626 1.00 71.01 O ATOM 428 CB PRO A 31 4.808 9.240 -5.054 1.00 11.54 C ATOM 429 CG PRO A 31 3.487 9.578 -4.455 1.00 21.14 C ATOM 430 CD PRO A 31 2.500 9.557 -5.590 1.00 72.01 C ATOM 0 HA PRO A 31 5.156 8.355 -7.047 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.469 8.779 -4.320 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.314 10.131 -5.424 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.212 8.857 -3.685 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.514 10.558 -3.979 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.517 9.221 -5.261 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.369 10.547 -6.027 1.00 72.01 H new ATOM 438 N GLN A 32 3.484 6.199 -5.427 1.00 24.42 N ATOM 439 CA GLN A 32 3.476 4.816 -4.963 1.00 72.22 C ATOM 440 C GLN A 32 2.827 3.899 -5.996 1.00 34.31 C ATOM 441 O GLN A 32 2.163 4.364 -6.922 1.00 54.23 O ATOM 442 CB GLN A 32 2.736 4.707 -3.629 1.00 24.33 C ATOM 443 CG GLN A 32 3.379 5.508 -2.509 1.00 54.33 C ATOM 444 CD GLN A 32 2.398 5.870 -1.412 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.357 5.228 -1.257 1.00 63.11 O ATOM 446 NE2 GLN A 32 2.723 6.902 -0.643 1.00 54.22 N ATOM 0 H GLN A 32 2.560 6.624 -5.502 1.00 24.42 H new ATOM 0 HA GLN A 32 4.510 4.500 -4.823 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.709 5.047 -3.764 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.689 3.659 -3.334 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.200 4.933 -2.081 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.810 6.420 -2.921 1.00 54.33 H new ATOM 0 HE21 GLN A 32 3.595 7.405 -0.807 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.101 7.192 0.112 1.00 54.22 H new ATOM 455 N CYS A 33 3.024 2.596 -5.828 1.00 31.22 N ATOM 456 CA CYS A 33 2.458 1.613 -6.744 1.00 4.23 C ATOM 457 C CYS A 33 1.249 0.920 -6.122 1.00 42.43 C ATOM 458 O CYS A 33 1.370 0.226 -5.113 1.00 3.41 O ATOM 459 CB CYS A 33 3.515 0.574 -7.126 1.00 45.11 C ATOM 460 SG CYS A 33 2.852 -0.865 -8.025 1.00 44.02 S ATOM 0 H CYS A 33 3.571 2.196 -5.066 1.00 31.22 H new ATOM 0 HA CYS A 33 2.131 2.137 -7.642 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.276 1.054 -7.741 1.00 45.11 H new ATOM 0 HB3 CYS A 33 4.011 0.226 -6.220 1.00 45.11 H new ATOM 465 N LEU A 34 0.085 1.115 -6.731 1.00 13.22 N ATOM 466 CA LEU A 34 -1.147 0.509 -6.238 1.00 63.23 C ATOM 467 C LEU A 34 -1.561 -0.671 -7.111 1.00 51.42 C ATOM 468 O LEU A 34 -1.809 -0.515 -8.307 1.00 24.01 O ATOM 469 CB LEU A 34 -2.269 1.547 -6.198 1.00 32.10 C ATOM 470 CG LEU A 34 -1.900 2.913 -5.618 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.111 3.833 -5.605 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.329 2.760 -4.215 1.00 70.22 C ATOM 0 H LEU A 34 -0.032 1.688 -7.567 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.963 0.143 -5.228 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.638 1.693 -7.213 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.094 1.138 -5.615 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.136 3.361 -6.253 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.829 4.800 -5.189 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.476 3.969 -6.623 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.897 3.391 -4.994 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -1.072 3.742 -3.818 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -2.071 2.290 -3.569 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.435 2.138 -4.252 1.00 70.22 H new ATOM 484 N CYS A 35 -1.634 -1.852 -6.505 1.00 55.40 N ATOM 485 CA CYS A 35 -2.021 -3.058 -7.227 1.00 1.13 C ATOM 486 C CYS A 35 -3.530 -3.100 -7.449 1.00 11.13 C ATOM 487 O CYS A 35 -4.297 -3.360 -6.522 1.00 45.25 O ATOM 488 CB CYS A 35 -1.573 -4.302 -6.457 1.00 3.52 C ATOM 489 SG CYS A 35 0.177 -4.274 -5.951 1.00 24.35 S ATOM 0 H CYS A 35 -1.430 -1.999 -5.516 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.530 -3.043 -8.200 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.195 -4.410 -5.569 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.747 -5.182 -7.077 1.00 3.52 H new ATOM 494 N ARG A 36 -3.948 -2.844 -8.684 1.00 44.14 N ATOM 495 CA ARG A 36 -5.364 -2.851 -9.028 1.00 13.02 C ATOM 496 C ARG A 36 -6.025 -4.153 -8.583 1.00 4.24 C ATOM 497 O ARG A 36 -5.376 -5.196 -8.508 1.00 54.12 O ATOM 498 CB ARG A 36 -5.546 -2.663 -10.536 1.00 3.14 C ATOM 499 CG ARG A 36 -4.692 -3.600 -11.373 1.00 65.30 C ATOM 500 CD ARG A 36 -5.543 -4.430 -12.322 1.00 44.00 C ATOM 501 NE ARG A 36 -4.782 -4.880 -13.486 1.00 13.52 N ATOM 502 CZ ARG A 36 -5.166 -5.881 -14.271 1.00 42.43 C ATOM 503 NH1 ARG A 36 -6.292 -6.532 -14.019 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -4.420 -6.231 -15.311 1.00 4.52 N ATOM 0 H ARG A 36 -3.326 -2.629 -9.463 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.843 -2.023 -8.506 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.595 -2.817 -10.789 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -5.303 -1.633 -10.797 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -3.967 -3.021 -11.945 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.126 -4.261 -10.717 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -5.940 -5.295 -11.791 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -6.398 -3.840 -12.653 1.00 44.00 H new ATOM 0 HE ARG A 36 -3.910 -4.400 -13.708 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -6.867 -6.265 -13.220 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -6.583 -7.300 -14.624 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -3.552 -5.732 -15.507 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -4.714 -6.999 -15.914 1.00 4.52 H new