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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 11 GLN : amide:sc= 0.0417 X(o=0.012,f=-0.086) USER MOD Set 2.2: A 15 LYS NZ :NH3+ -116:sc= -0.0294 (180deg=0) USER MOD Set 3.1: A 3 MET CE :methyl -145:sc= -2.47 (180deg=-1.95) USER MOD Set 3.2: A 12 MET CE :methyl -137:sc= -3.7 (180deg=-2.64!) USER MOD Single : A 1 MET N :NH3+ 137:sc= 0.014 (180deg=-0.0625) 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= 0.37 K(o=0.37,f=-2.1!) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00989) USER MOD Single : A 27 LYS NZ :NH3+ 146:sc= -0.342 (180deg=-0.982) USER MOD Single : A 29 TYR OH : rot 180:sc= -1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.483 0.174 -0.015 1.00 61.14 N ATOM 2 CA MET A 1 2.142 0.060 -1.310 1.00 54.30 C ATOM 3 C MET A 1 3.239 -0.999 -1.272 1.00 10.41 C ATOM 4 O MET A 1 3.969 -1.115 -0.287 1.00 3.43 O ATOM 5 CB MET A 1 2.734 1.409 -1.726 1.00 20.22 C ATOM 6 CG MET A 1 3.703 1.987 -0.708 1.00 1.40 C ATOM 7 SD MET A 1 5.006 2.971 -1.471 1.00 51.55 S ATOM 8 CE MET A 1 6.135 3.165 -0.094 1.00 35.22 C ATOM 0 H1 MET A 1 1.341 1.178 0.215 1.00 61.14 H new ATOM 0 H2 MET A 1 0.561 -0.307 -0.051 1.00 61.14 H new ATOM 0 H3 MET A 1 2.076 -0.268 0.716 1.00 61.14 H new ATOM 0 HA MET A 1 1.395 -0.243 -2.043 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.249 1.292 -2.680 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.922 2.119 -1.887 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.153 2.606 0.001 1.00 1.40 H new ATOM 0 HG3 MET A 1 4.153 1.174 -0.138 1.00 1.40 H new ATOM 0 HE1 MET A 1 6.996 3.754 -0.410 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.627 3.675 0.724 1.00 35.22 H new ATOM 0 HE3 MET A 1 6.470 2.184 0.242 1.00 35.22 H new ATOM 18 N CYS A 2 3.349 -1.770 -2.349 1.00 65.22 N ATOM 19 CA CYS A 2 4.357 -2.820 -2.437 1.00 20.05 C ATOM 20 C CYS A 2 5.731 -2.232 -2.744 1.00 4.54 C ATOM 21 O CYS A 2 6.750 -2.720 -2.255 1.00 4.35 O ATOM 22 CB CYS A 2 3.972 -3.834 -3.517 1.00 63.23 C ATOM 23 SG CYS A 2 4.977 -5.353 -3.502 1.00 13.21 S ATOM 0 H CYS A 2 2.753 -1.687 -3.172 1.00 65.22 H new ATOM 0 HA CYS A 2 4.405 -3.325 -1.472 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.923 -4.103 -3.390 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.063 -3.360 -4.494 1.00 63.23 H new ATOM 28 N MET A 3 5.751 -1.179 -3.555 1.00 45.01 N ATOM 29 CA MET A 3 6.999 -0.523 -3.926 1.00 52.23 C ATOM 30 C MET A 3 6.738 0.884 -4.453 1.00 23.10 C ATOM 31 O MET A 3 5.658 1.194 -4.955 1.00 20.11 O ATOM 32 CB MET A 3 7.739 -1.347 -4.980 1.00 74.12 C ATOM 33 CG MET A 3 7.201 -1.157 -6.389 1.00 63.41 C ATOM 34 SD MET A 3 8.096 -2.132 -7.613 1.00 2.44 S ATOM 35 CE MET A 3 9.775 -1.585 -7.319 1.00 45.55 C ATOM 0 H MET A 3 4.917 -0.762 -3.968 1.00 45.01 H new ATOM 0 HA MET A 3 7.620 -0.447 -3.033 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.795 -1.078 -4.964 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.675 -2.402 -4.715 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.147 -1.433 -6.411 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.260 -0.102 -6.657 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.319 -1.556 -8.263 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.761 -0.589 -6.877 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.269 -2.277 -6.637 1.00 45.55 H new ATOM 45 N PRO A 4 7.749 1.757 -4.338 1.00 22.41 N ATOM 46 CA PRO A 4 7.652 3.146 -4.799 1.00 23.31 C ATOM 47 C PRO A 4 7.606 3.251 -6.319 1.00 1.05 C ATOM 48 O PRO A 4 8.455 2.695 -7.016 1.00 42.21 O ATOM 49 CB PRO A 4 8.932 3.788 -4.257 1.00 25.11 C ATOM 50 CG PRO A 4 9.892 2.659 -4.114 1.00 51.45 C ATOM 51 CD PRO A 4 9.065 1.456 -3.751 1.00 11.41 C ATOM 0 HA PRO A 4 6.737 3.627 -4.454 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.313 4.548 -4.939 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.754 4.279 -3.301 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.438 2.491 -5.042 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.632 2.871 -3.342 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.488 0.539 -4.161 1.00 11.41 H new ATOM 0 HD3 PRO A 4 9.002 1.323 -2.671 1.00 11.41 H new ATOM 59 N CYS A 5 6.609 3.967 -6.827 1.00 4.23 N ATOM 60 CA CYS A 5 6.450 4.144 -8.266 1.00 74.20 C ATOM 61 C CYS A 5 6.911 5.535 -8.696 1.00 64.10 C ATOM 62 O CYS A 5 7.194 6.392 -7.860 1.00 15.51 O ATOM 63 CB CYS A 5 4.990 3.932 -8.670 1.00 42.42 C ATOM 64 SG CYS A 5 4.777 3.082 -10.267 1.00 30.21 S ATOM 0 H CYS A 5 5.899 4.434 -6.264 1.00 4.23 H new ATOM 0 HA CYS A 5 7.070 3.402 -8.769 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.489 3.354 -7.893 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.493 4.901 -8.717 1.00 42.42 H new ATOM 69 N PHE A 6 6.983 5.749 -10.006 1.00 61.31 N ATOM 70 CA PHE A 6 7.410 7.034 -10.548 1.00 11.13 C ATOM 71 C PHE A 6 6.665 7.353 -11.840 1.00 22.31 C ATOM 72 O PHE A 6 6.642 6.549 -12.773 1.00 51.14 O ATOM 73 CB PHE A 6 8.919 7.028 -10.803 1.00 13.01 C ATOM 74 CG PHE A 6 9.739 7.073 -9.546 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.270 8.269 -9.091 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.982 5.919 -8.819 1.00 31.31 C ATOM 77 CE1 PHE A 6 11.025 8.314 -7.936 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.737 5.956 -7.662 1.00 22.35 C ATOM 79 CZ PHE A 6 11.259 7.156 -7.220 1.00 34.35 C ATOM 0 H PHE A 6 6.751 5.050 -10.711 1.00 61.31 H new ATOM 0 HA PHE A 6 7.176 7.806 -9.815 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.181 6.132 -11.366 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.177 7.884 -11.427 1.00 13.01 H new ATOM 0 HD1 PHE A 6 10.091 9.178 -9.647 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.576 4.978 -9.161 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.432 9.253 -7.593 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.918 5.049 -7.105 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.849 7.189 -6.316 1.00 34.35 H new ATOM 89 N THR A 7 6.056 8.534 -11.888 1.00 52.30 N ATOM 90 CA THR A 7 5.308 8.960 -13.065 1.00 12.52 C ATOM 91 C THR A 7 6.246 9.328 -14.209 1.00 73.14 C ATOM 92 O THR A 7 5.942 9.087 -15.378 1.00 53.32 O ATOM 93 CB THR A 7 4.404 10.167 -12.749 1.00 60.31 C ATOM 94 OG1 THR A 7 5.202 11.278 -12.326 1.00 62.32 O ATOM 95 CG2 THR A 7 3.394 9.818 -11.666 1.00 21.32 C ATOM 0 H THR A 7 6.066 9.212 -11.126 1.00 52.30 H new ATOM 0 HA THR A 7 4.685 8.118 -13.366 1.00 12.52 H new ATOM 0 HB THR A 7 3.861 10.435 -13.656 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.621 12.042 -12.129 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.767 10.686 -11.460 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.769 8.991 -12.004 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.921 9.527 -10.757 1.00 21.32 H new ATOM 103 N THR A 8 7.390 9.913 -13.866 1.00 1.00 N ATOM 104 CA THR A 8 8.373 10.313 -14.864 1.00 60.33 C ATOM 105 C THR A 8 9.130 9.106 -15.407 1.00 53.42 C ATOM 106 O THR A 8 9.675 9.149 -16.510 1.00 64.45 O ATOM 107 CB THR A 8 9.383 11.322 -14.285 1.00 54.50 C ATOM 108 OG1 THR A 8 10.366 11.653 -15.273 1.00 44.03 O ATOM 109 CG2 THR A 8 10.068 10.753 -13.052 1.00 4.11 C ATOM 0 H THR A 8 7.658 10.120 -12.904 1.00 1.00 H new ATOM 0 HA THR A 8 7.823 10.787 -15.677 1.00 60.33 H new ATOM 0 HB THR A 8 8.840 12.222 -13.997 1.00 54.50 H new ATOM 0 HG1 THR A 8 11.003 12.296 -14.898 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.777 11.483 -12.660 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.320 10.529 -12.291 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.599 9.839 -13.320 1.00 4.11 H new ATOM 117 N ASP A 9 9.159 8.033 -14.626 1.00 21.34 N ATOM 118 CA ASP A 9 9.848 6.813 -15.029 1.00 12.04 C ATOM 119 C ASP A 9 8.908 5.884 -15.790 1.00 61.42 C ATOM 120 O ASP A 9 7.795 5.608 -15.343 1.00 12.44 O ATOM 121 CB ASP A 9 10.416 6.094 -13.803 1.00 52.22 C ATOM 122 CG ASP A 9 11.460 5.058 -14.172 1.00 4.24 C ATOM 123 OD1 ASP A 9 12.171 4.583 -13.262 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.568 4.724 -15.370 1.00 44.10 O1- ATOM 0 H ASP A 9 8.713 7.983 -13.710 1.00 21.34 H new ATOM 0 HA ASP A 9 10.669 7.090 -15.690 1.00 12.04 H new ATOM 0 HB2 ASP A 9 10.858 6.827 -13.128 1.00 52.22 H new ATOM 0 HB3 ASP A 9 9.604 5.610 -13.260 1.00 52.22 H new ATOM 129 N HIS A 10 9.365 5.405 -16.944 1.00 43.01 N ATOM 130 CA HIS A 10 8.564 4.506 -17.768 1.00 62.24 C ATOM 131 C HIS A 10 8.896 3.049 -17.463 1.00 53.43 C ATOM 132 O HIS A 10 8.032 2.175 -17.548 1.00 31.54 O ATOM 133 CB HIS A 10 8.798 4.796 -19.251 1.00 31.21 C ATOM 134 CG HIS A 10 10.243 4.772 -19.645 1.00 13.22 C ATOM 135 ND1 HIS A 10 11.125 5.783 -19.329 1.00 61.15 N ATOM 136 CD2 HIS A 10 10.958 3.850 -20.331 1.00 41.34 C ATOM 137 CE1 HIS A 10 12.321 5.485 -19.806 1.00 72.53 C ATOM 138 NE2 HIS A 10 12.246 4.317 -20.418 1.00 64.11 N ATOM 0 H HIS A 10 10.284 5.624 -17.329 1.00 43.01 H new ATOM 0 HA HIS A 10 7.513 4.677 -17.534 1.00 62.24 H new ATOM 0 HB2 HIS A 10 8.255 4.062 -19.846 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.380 5.774 -19.492 1.00 31.21 H new ATOM 0 HD2 HIS A 10 10.585 2.920 -20.735 1.00 41.34 H new ATOM 0 HE1 HIS A 10 13.209 6.093 -19.711 1.00 72.53 H new ATOM 0 HE2 HIS A 10 13.020 3.839 -20.880 1.00 64.11 H new ATOM 146 N GLN A 11 10.151 2.794 -17.110 1.00 53.33 N ATOM 147 CA GLN A 11 10.596 1.442 -16.794 1.00 74.14 C ATOM 148 C GLN A 11 10.214 1.061 -15.368 1.00 32.21 C ATOM 149 O GLN A 11 10.247 -0.112 -14.999 1.00 21.34 O ATOM 150 CB GLN A 11 12.111 1.326 -16.977 1.00 43.54 C ATOM 151 CG GLN A 11 12.906 2.249 -16.069 1.00 43.54 C ATOM 152 CD GLN A 11 14.276 1.696 -15.729 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.395 0.598 -15.183 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.317 2.454 -16.048 1.00 34.11 N ATOM 0 H GLN A 11 10.878 3.506 -17.036 1.00 53.33 H new ATOM 0 HA GLN A 11 10.100 0.754 -17.479 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.413 0.296 -16.789 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.361 1.547 -18.015 1.00 43.54 H new ATOM 0 HG2 GLN A 11 13.020 3.219 -16.553 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.347 2.416 -15.148 1.00 43.54 H new ATOM 0 HE21 GLN A 11 15.171 3.357 -16.499 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.263 2.134 -15.842 1.00 34.11 H new ATOM 163 N MET A 12 9.852 2.061 -14.571 1.00 45.43 N ATOM 164 CA MET A 12 9.461 1.830 -13.185 1.00 41.10 C ATOM 165 C MET A 12 8.186 0.998 -13.110 1.00 14.12 C ATOM 166 O MET A 12 8.075 0.086 -12.291 1.00 20.41 O ATOM 167 CB MET A 12 9.258 3.162 -12.462 1.00 13.42 C ATOM 168 CG MET A 12 8.849 3.007 -11.005 1.00 3.42 C ATOM 169 SD MET A 12 10.184 2.372 -9.974 1.00 34.23 S ATOM 170 CE MET A 12 9.369 0.987 -9.181 1.00 44.15 C ATOM 0 H MET A 12 9.821 3.038 -14.861 1.00 45.43 H new ATOM 0 HA MET A 12 10.263 1.277 -12.695 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.182 3.738 -12.512 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.495 3.738 -12.986 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.524 3.973 -10.618 1.00 3.42 H new ATOM 0 HG3 MET A 12 7.994 2.334 -10.941 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.632 0.967 -8.123 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.289 1.092 -9.285 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.690 0.058 -9.652 1.00 44.15 H new ATOM 180 N ALA A 13 7.225 1.317 -13.972 1.00 20.32 N ATOM 181 CA ALA A 13 5.958 0.596 -14.004 1.00 61.02 C ATOM 182 C ALA A 13 6.184 -0.909 -14.098 1.00 65.44 C ATOM 183 O ALA A 13 5.431 -1.696 -13.524 1.00 61.00 O ATOM 184 CB ALA A 13 5.107 1.079 -15.170 1.00 41.50 C ATOM 0 H ALA A 13 7.300 2.069 -14.657 1.00 20.32 H new ATOM 0 HA ALA A 13 5.429 0.799 -13.073 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.164 0.533 -15.183 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.908 2.145 -15.058 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.639 0.906 -16.105 1.00 41.50 H new ATOM 190 N ARG A 14 7.224 -1.302 -14.825 1.00 61.42 N ATOM 191 CA ARG A 14 7.548 -2.713 -14.995 1.00 4.12 C ATOM 192 C ARG A 14 7.635 -3.417 -13.644 1.00 73.12 C ATOM 193 O ARG A 14 7.034 -4.473 -13.442 1.00 51.32 O ATOM 194 CB ARG A 14 8.870 -2.868 -15.749 1.00 70.30 C ATOM 195 CG ARG A 14 9.020 -4.210 -16.445 1.00 3.53 C ATOM 196 CD ARG A 14 8.254 -4.245 -17.759 1.00 31.05 C ATOM 197 NE ARG A 14 8.885 -3.417 -18.782 1.00 71.02 N ATOM 198 CZ ARG A 14 8.480 -3.375 -20.047 1.00 73.14 C ATOM 199 NH1 ARG A 14 7.451 -4.111 -20.442 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 9.106 -2.596 -20.920 1.00 43.21 N ATOM 0 H ARG A 14 7.857 -0.663 -15.306 1.00 61.42 H new ATOM 0 HA ARG A 14 6.750 -3.176 -15.576 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.951 -2.073 -16.490 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.695 -2.737 -15.049 1.00 70.30 H new ATOM 0 HG2 ARG A 14 10.075 -4.408 -16.632 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.658 -5.003 -15.790 1.00 3.53 H new ATOM 0 HD2 ARG A 14 8.190 -5.274 -18.114 1.00 31.05 H new ATOM 0 HD3 ARG A 14 7.233 -3.901 -17.593 1.00 31.05 H new ATOM 0 HE ARG A 14 9.680 -2.839 -18.511 1.00 71.02 H new ATOM 0 HH11 ARG A 14 6.968 -4.712 -19.774 1.00 12.21 H new ATOM 0 HH12 ARG A 14 7.142 -4.077 -21.414 1.00 12.21 H new ATOM 0 HH21 ARG A 14 9.899 -2.029 -20.620 1.00 43.21 H new ATOM 0 HH22 ARG A 14 8.794 -2.565 -21.891 1.00 43.21 H new ATOM 214 N LYS A 15 8.387 -2.826 -12.722 1.00 53.05 N ATOM 215 CA LYS A 15 8.553 -3.395 -11.389 1.00 32.42 C ATOM 216 C LYS A 15 7.267 -3.271 -10.580 1.00 33.31 C ATOM 217 O LYS A 15 6.891 -4.186 -9.848 1.00 53.12 O ATOM 218 CB LYS A 15 9.700 -2.698 -10.655 1.00 1.14 C ATOM 219 CG LYS A 15 11.054 -2.894 -11.315 1.00 62.52 C ATOM 220 CD LYS A 15 12.022 -1.784 -10.941 1.00 62.43 C ATOM 221 CE LYS A 15 11.860 -0.573 -11.847 1.00 42.23 C ATOM 222 NZ LYS A 15 13.175 -0.008 -12.259 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.892 -1.953 -12.873 1.00 53.05 H new ATOM 0 HA LYS A 15 8.790 -4.453 -11.499 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.486 -1.631 -10.594 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.746 -3.072 -9.632 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.470 -3.856 -11.016 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.932 -2.922 -12.398 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.856 -1.489 -9.905 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.045 -2.155 -11.007 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.293 -0.856 -12.734 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.282 0.193 -11.330 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.274 0.954 -11.877 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.941 -0.607 -11.891 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.229 0.024 -13.297 1.00 31.31 H new ATOM 236 N CYS A 16 6.595 -2.133 -10.719 1.00 3.31 N ATOM 237 CA CYS A 16 5.349 -1.887 -10.001 1.00 42.35 C ATOM 238 C CYS A 16 4.378 -3.052 -10.184 1.00 44.12 C ATOM 239 O CYS A 16 3.684 -3.447 -9.247 1.00 25.33 O ATOM 240 CB CYS A 16 4.703 -0.589 -10.487 1.00 33.01 C ATOM 241 SG CYS A 16 2.966 -0.385 -9.975 1.00 23.31 S ATOM 0 H CYS A 16 6.892 -1.366 -11.322 1.00 3.31 H new ATOM 0 HA CYS A 16 5.582 -1.793 -8.940 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.282 0.255 -10.113 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.756 -0.555 -11.575 1.00 33.01 H new ATOM 246 N ASP A 17 4.337 -3.595 -11.395 1.00 30.21 N ATOM 247 CA ASP A 17 3.453 -4.714 -11.701 1.00 74.33 C ATOM 248 C ASP A 17 3.996 -6.012 -11.112 1.00 20.44 C ATOM 249 O ASP A 17 3.235 -6.860 -10.644 1.00 54.11 O ATOM 250 CB ASP A 17 3.282 -4.858 -13.214 1.00 61.34 C ATOM 251 CG ASP A 17 2.953 -3.540 -13.887 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.494 -3.281 -14.983 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.153 -2.767 -13.319 1.00 73.12 O1- ATOM 0 H ASP A 17 4.905 -3.279 -12.181 1.00 30.21 H new ATOM 0 HA ASP A 17 2.481 -4.511 -11.251 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.198 -5.263 -13.643 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.488 -5.576 -13.420 1.00 61.34 H new ATOM 258 N ASP A 18 5.315 -6.162 -11.140 1.00 1.53 N ATOM 259 CA ASP A 18 5.961 -7.356 -10.609 1.00 43.23 C ATOM 260 C ASP A 18 5.715 -7.487 -9.109 1.00 73.15 C ATOM 261 O ASP A 18 5.309 -8.543 -8.625 1.00 70.42 O ATOM 262 CB ASP A 18 7.464 -7.317 -10.890 1.00 12.25 C ATOM 263 CG ASP A 18 8.153 -8.622 -10.538 1.00 72.42 C ATOM 264 OD1 ASP A 18 9.339 -8.580 -10.152 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.505 -9.684 -10.650 1.00 1.52 O1- ATOM 0 H ASP A 18 5.959 -5.471 -11.525 1.00 1.53 H new ATOM 0 HA ASP A 18 5.528 -8.224 -11.107 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.628 -7.096 -11.945 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.916 -6.505 -10.320 1.00 12.25 H new ATOM 270 N CYS A 19 5.964 -6.405 -8.377 1.00 74.32 N ATOM 271 CA CYS A 19 5.771 -6.398 -6.933 1.00 61.35 C ATOM 272 C CYS A 19 4.359 -6.848 -6.570 1.00 64.12 C ATOM 273 O CYS A 19 4.148 -7.513 -5.556 1.00 71.41 O ATOM 274 CB CYS A 19 6.032 -4.999 -6.370 1.00 12.25 C ATOM 275 SG CYS A 19 6.593 -4.988 -4.636 1.00 61.50 S ATOM 0 H CYS A 19 6.300 -5.522 -8.762 1.00 74.32 H new ATOM 0 HA CYS A 19 6.481 -7.099 -6.493 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.783 -4.505 -6.987 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.118 -4.411 -6.449 1.00 12.25 H new ATOM 280 N CYS A 20 3.393 -6.481 -7.407 1.00 43.21 N ATOM 281 CA CYS A 20 2.001 -6.847 -7.177 1.00 13.54 C ATOM 282 C CYS A 20 1.783 -8.338 -7.416 1.00 3.21 C ATOM 283 O CYS A 20 0.887 -8.947 -6.832 1.00 31.20 O ATOM 284 CB CYS A 20 1.081 -6.033 -8.088 1.00 71.44 C ATOM 285 SG CYS A 20 1.093 -4.243 -7.751 1.00 62.14 S ATOM 0 H CYS A 20 3.550 -5.930 -8.251 1.00 43.21 H new ATOM 0 HA CYS A 20 1.760 -6.625 -6.137 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.375 -6.198 -9.124 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.062 -6.405 -7.983 1.00 71.44 H new ATOM 290 N GLY A 21 2.610 -8.921 -8.278 1.00 71.21 N ATOM 291 CA GLY A 21 2.492 -10.336 -8.580 1.00 63.31 C ATOM 292 C GLY A 21 3.263 -10.729 -9.824 1.00 31.25 C ATOM 293 O GLY A 21 4.297 -11.392 -9.739 1.00 4.44 O ATOM 0 H GLY A 21 3.360 -8.439 -8.773 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.855 -10.917 -7.732 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.440 -10.590 -8.713 1.00 63.31 H new ATOM 297 N GLY A 22 2.758 -10.323 -10.984 1.00 45.41 N ATOM 298 CA GLY A 22 3.418 -10.649 -12.236 1.00 34.14 C ATOM 299 C GLY A 22 3.178 -9.604 -13.307 1.00 73.32 C ATOM 300 O GLY A 22 2.380 -8.685 -13.121 1.00 61.24 O ATOM 0 H GLY A 22 1.904 -9.774 -11.080 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.490 -10.748 -12.063 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.061 -11.616 -12.590 1.00 34.14 H new ATOM 304 N LYS A 23 3.870 -9.743 -14.432 1.00 3.23 N ATOM 305 CA LYS A 23 3.729 -8.804 -15.539 1.00 20.35 C ATOM 306 C LYS A 23 2.263 -8.624 -15.917 1.00 22.43 C ATOM 307 O LYS A 23 1.592 -9.578 -16.311 1.00 2.32 O ATOM 308 CB LYS A 23 4.524 -9.291 -16.753 1.00 72.33 C ATOM 309 CG LYS A 23 4.580 -8.283 -17.887 1.00 64.12 C ATOM 310 CD LYS A 23 5.846 -8.443 -18.713 1.00 52.32 C ATOM 311 CE LYS A 23 5.648 -9.435 -19.849 1.00 45.02 C ATOM 312 NZ LYS A 23 5.930 -10.833 -19.421 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.535 -10.498 -14.602 1.00 3.23 H new ATOM 0 HA LYS A 23 4.124 -7.840 -15.217 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.540 -9.529 -16.439 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.079 -10.215 -17.121 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.708 -8.407 -18.529 1.00 64.12 H new ATOM 0 HG3 LYS A 23 4.535 -7.273 -17.480 1.00 64.12 H new ATOM 0 HD2 LYS A 23 6.141 -7.476 -19.120 1.00 52.32 H new ATOM 0 HD3 LYS A 23 6.660 -8.780 -18.072 1.00 52.32 H new ATOM 0 HE2 LYS A 23 4.624 -9.367 -20.216 1.00 45.02 H new ATOM 0 HE3 LYS A 23 6.302 -9.171 -20.680 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 5.866 -11.467 -20.243 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 6.887 -10.886 -19.016 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 5.234 -11.124 -18.705 1.00 51.44 H new ATOM 326 N GLY A 24 1.771 -7.394 -15.796 1.00 4.40 N ATOM 327 CA GLY A 24 0.388 -7.112 -16.130 1.00 75.05 C ATOM 328 C GLY A 24 -0.486 -6.955 -14.902 1.00 42.01 C ATOM 329 O GLY A 24 -1.563 -6.362 -14.969 1.00 52.53 O ATOM 0 H GLY A 24 2.306 -6.588 -15.472 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.340 -6.200 -16.725 1.00 75.05 H new ATOM 0 HA3 GLY A 24 -0.004 -7.918 -16.750 1.00 75.05 H new ATOM 333 N ARG A 25 -0.022 -7.489 -13.776 1.00 15.22 N ATOM 334 CA ARG A 25 -0.770 -7.407 -12.527 1.00 10.45 C ATOM 335 C ARG A 25 -0.339 -6.190 -11.715 1.00 52.41 C ATOM 336 O ARG A 25 0.824 -6.063 -11.335 1.00 73.24 O ATOM 337 CB ARG A 25 -0.568 -8.680 -11.703 1.00 71.43 C ATOM 338 CG ARG A 25 -0.603 -9.954 -12.532 1.00 22.35 C ATOM 339 CD ARG A 25 -1.206 -11.111 -11.751 1.00 4.34 C ATOM 340 NE ARG A 25 -0.758 -12.406 -12.256 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.150 -13.569 -11.748 1.00 43.12 C ATOM 342 NH1 ARG A 25 -1.994 -13.599 -10.726 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -0.697 -14.705 -12.263 1.00 50.14 N ATOM 0 H ARG A 25 0.868 -7.983 -13.703 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.827 -7.304 -12.771 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.389 -8.620 -11.185 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.342 -8.734 -10.937 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.184 -9.784 -13.438 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.408 -10.213 -12.846 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.935 -11.019 -10.699 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.293 -11.057 -11.806 1.00 4.34 H new ATOM 0 HE ARG A 25 -0.108 -12.418 -13.042 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.344 -12.728 -10.328 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -2.293 -14.494 -10.338 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -0.048 -14.685 -13.049 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -0.998 -15.598 -11.873 1.00 50.14 H new ATOM 357 N GLY A 26 -1.287 -5.294 -11.451 1.00 12.23 N ATOM 358 CA GLY A 26 -0.987 -4.099 -10.687 1.00 3.25 C ATOM 359 C GLY A 26 -1.164 -2.831 -11.499 1.00 24.32 C ATOM 360 O GLY A 26 -1.522 -2.883 -12.676 1.00 11.13 O ATOM 0 H GLY A 26 -2.258 -5.376 -11.754 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.635 -4.059 -9.811 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.039 -4.153 -10.322 1.00 3.25 H new ATOM 364 N LYS A 27 -0.913 -1.687 -10.870 1.00 24.11 N ATOM 365 CA LYS A 27 -1.047 -0.400 -11.541 1.00 32.04 C ATOM 366 C LYS A 27 -0.206 0.666 -10.846 1.00 61.25 C ATOM 367 O LYS A 27 0.052 0.582 -9.644 1.00 41.23 O ATOM 368 CB LYS A 27 -2.514 0.033 -11.572 1.00 32.44 C ATOM 369 CG LYS A 27 -2.927 0.696 -12.875 1.00 22.41 C ATOM 370 CD LYS A 27 -4.363 0.364 -13.240 1.00 55.25 C ATOM 371 CE LYS A 27 -4.449 -0.915 -14.059 1.00 3.41 C ATOM 372 NZ LYS A 27 -4.630 -2.115 -13.196 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.616 -1.626 -9.896 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.687 -0.513 -12.564 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.145 -0.840 -11.403 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.697 0.724 -10.749 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.814 1.776 -12.786 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.263 0.371 -13.676 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -4.955 0.256 -12.331 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -4.796 1.189 -13.806 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -5.281 -0.843 -14.759 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -3.542 -1.028 -14.652 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -5.226 -2.810 -13.689 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -3.702 -2.538 -12.991 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -5.088 -1.836 -12.305 1.00 54.24 H new ATOM 386 N CYS A 28 0.218 1.668 -11.608 1.00 33.30 N ATOM 387 CA CYS A 28 1.029 2.751 -11.065 1.00 64.20 C ATOM 388 C CYS A 28 0.199 4.020 -10.896 1.00 13.13 C ATOM 389 O CYS A 28 -0.175 4.666 -11.875 1.00 62.20 O ATOM 390 CB CYS A 28 2.224 3.030 -11.979 1.00 65.11 C ATOM 391 SG CYS A 28 3.436 4.198 -11.283 1.00 14.21 S ATOM 0 H CYS A 28 0.013 1.753 -12.604 1.00 33.30 H new ATOM 0 HA CYS A 28 1.393 2.442 -10.085 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.727 2.088 -12.198 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.858 3.424 -12.927 1.00 65.11 H new ATOM 396 N TYR A 29 -0.086 4.372 -9.646 1.00 12.13 N ATOM 397 CA TYR A 29 -0.874 5.562 -9.347 1.00 54.10 C ATOM 398 C TYR A 29 -0.129 6.481 -8.384 1.00 74.01 C ATOM 399 O TYR A 29 -0.014 6.188 -7.194 1.00 21.41 O ATOM 400 CB TYR A 29 -2.227 5.168 -8.753 1.00 42.54 C ATOM 401 CG TYR A 29 -3.168 4.535 -9.753 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.583 3.217 -9.609 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.639 5.255 -10.844 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.442 2.635 -10.521 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.500 4.681 -11.760 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.898 3.372 -11.595 1.00 13.41 C ATOM 407 OH TYR A 29 -5.754 2.796 -12.506 1.00 30.43 O ATOM 0 H TYR A 29 0.217 3.850 -8.824 1.00 12.13 H new ATOM 0 HA TYR A 29 -1.039 6.101 -10.280 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.064 4.472 -7.930 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.701 6.055 -8.332 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.228 2.637 -8.770 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.327 6.280 -10.978 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.755 1.609 -10.394 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.859 5.255 -12.601 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.981 3.449 -13.200 1.00 30.43 H new ATOM 417 N GLY A 30 0.373 7.595 -8.907 1.00 73.23 N ATOM 418 CA GLY A 30 1.100 8.540 -8.079 1.00 75.55 C ATOM 419 C GLY A 30 2.509 8.077 -7.771 1.00 55.41 C ATOM 420 O GLY A 30 3.090 7.263 -8.489 1.00 44.54 O ATOM 0 H GLY A 30 0.290 7.860 -9.888 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.140 9.505 -8.584 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.559 8.692 -7.145 1.00 75.55 H new ATOM 424 N PRO A 31 3.083 8.602 -6.677 1.00 73.33 N ATOM 425 CA PRO A 31 4.441 8.253 -6.251 1.00 43.14 C ATOM 426 C PRO A 31 4.536 6.822 -5.733 1.00 12.34 C ATOM 427 O PRO A 31 5.619 6.241 -5.683 1.00 71.01 O ATOM 428 CB PRO A 31 4.727 9.249 -5.125 1.00 11.54 C ATOM 429 CG PRO A 31 3.384 9.619 -4.597 1.00 21.14 C ATOM 430 CD PRO A 31 2.450 9.577 -5.774 1.00 72.01 C ATOM 0 HA PRO A 31 5.152 8.305 -7.075 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.348 8.802 -4.349 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.261 10.124 -5.496 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.065 8.924 -3.821 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.401 10.612 -4.148 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.448 9.262 -5.481 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.352 10.555 -6.244 1.00 72.01 H new ATOM 438 N GLN A 32 3.394 6.260 -5.348 1.00 24.42 N ATOM 439 CA GLN A 32 3.349 4.896 -4.833 1.00 72.22 C ATOM 440 C GLN A 32 2.641 3.967 -5.813 1.00 34.31 C ATOM 441 O GLN A 32 1.736 4.384 -6.538 1.00 54.23 O ATOM 442 CB GLN A 32 2.641 4.863 -3.478 1.00 24.33 C ATOM 443 CG GLN A 32 3.245 5.807 -2.451 1.00 54.33 C ATOM 444 CD GLN A 32 2.540 5.744 -1.111 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.324 5.926 -1.028 1.00 63.11 O ATOM 446 NE2 GLN A 32 3.299 5.481 -0.055 1.00 54.22 N ATOM 0 H GLN A 32 2.488 6.728 -5.383 1.00 24.42 H new ATOM 0 HA GLN A 32 4.374 4.548 -4.708 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.591 5.118 -3.620 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.672 3.846 -3.086 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.298 5.562 -2.314 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.202 6.827 -2.832 1.00 54.33 H new ATOM 0 HE21 GLN A 32 4.302 5.337 -0.171 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.879 5.423 0.873 1.00 54.22 H new ATOM 455 N CYS A 33 3.059 2.706 -5.832 1.00 31.22 N ATOM 456 CA CYS A 33 2.466 1.716 -6.723 1.00 4.23 C ATOM 457 C CYS A 33 1.273 1.033 -6.061 1.00 42.43 C ATOM 458 O CYS A 33 1.410 0.400 -5.013 1.00 3.41 O ATOM 459 CB CYS A 33 3.508 0.671 -7.126 1.00 45.11 C ATOM 460 SG CYS A 33 2.822 -0.757 -8.023 1.00 44.02 S ATOM 0 H CYS A 33 3.807 2.345 -5.240 1.00 31.22 H new ATOM 0 HA CYS A 33 2.116 2.233 -7.617 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.264 1.149 -7.749 1.00 45.11 H new ATOM 0 HB3 CYS A 33 4.014 0.314 -6.229 1.00 45.11 H new ATOM 465 N LEU A 34 0.105 1.164 -6.680 1.00 13.22 N ATOM 466 CA LEU A 34 -1.112 0.559 -6.151 1.00 63.23 C ATOM 467 C LEU A 34 -1.541 -0.634 -7.001 1.00 51.42 C ATOM 468 O LEU A 34 -1.797 -0.498 -8.198 1.00 24.01 O ATOM 469 CB LEU A 34 -2.239 1.593 -6.100 1.00 32.10 C ATOM 470 CG LEU A 34 -1.856 2.975 -5.569 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.052 3.914 -5.614 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.311 2.870 -4.153 1.00 70.22 C ATOM 0 H LEU A 34 -0.025 1.683 -7.548 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.903 0.207 -5.141 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.643 1.711 -7.105 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.042 1.196 -5.478 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.074 3.385 -6.208 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.761 4.893 -5.232 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.398 4.014 -6.643 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.856 3.509 -4.999 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -1.044 3.863 -3.791 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -2.071 2.439 -3.502 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.427 2.233 -4.150 1.00 70.22 H new ATOM 484 N CYS A 35 -1.619 -1.802 -6.374 1.00 55.40 N ATOM 485 CA CYS A 35 -2.018 -3.019 -7.070 1.00 1.13 C ATOM 486 C CYS A 35 -3.534 -3.082 -7.231 1.00 11.13 C ATOM 487 O CYS A 35 -4.277 -2.525 -6.423 1.00 45.25 O ATOM 488 CB CYS A 35 -1.523 -4.252 -6.310 1.00 3.52 C ATOM 489 SG CYS A 35 0.247 -4.200 -5.881 1.00 24.35 S ATOM 0 H CYS A 35 -1.411 -1.932 -5.384 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.565 -3.005 -8.062 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.105 -4.359 -5.394 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.714 -5.139 -6.914 1.00 3.52 H new ATOM 494 N ARG A 36 -3.985 -3.764 -8.278 1.00 44.14 N ATOM 495 CA ARG A 36 -5.411 -3.899 -8.546 1.00 13.02 C ATOM 496 C ARG A 36 -6.149 -4.417 -7.314 1.00 4.24 C ATOM 497 O ARG A 36 -5.589 -5.161 -6.510 1.00 54.12 O ATOM 498 CB ARG A 36 -5.644 -4.843 -9.727 1.00 3.14 C ATOM 499 CG ARG A 36 -5.626 -4.146 -11.077 1.00 65.30 C ATOM 500 CD ARG A 36 -6.401 -4.933 -12.122 1.00 44.00 C ATOM 501 NE ARG A 36 -5.585 -5.976 -12.738 1.00 13.52 N ATOM 502 CZ ARG A 36 -6.086 -6.965 -13.469 1.00 42.43 C ATOM 503 NH1 ARG A 36 -7.393 -7.045 -13.675 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -5.279 -7.877 -13.996 1.00 4.52 N ATOM 0 H ARG A 36 -3.383 -4.232 -8.955 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.802 -2.913 -8.796 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -4.878 -5.618 -9.718 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -6.604 -5.342 -9.598 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -6.056 -3.149 -10.978 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.595 -4.018 -11.407 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -7.278 -5.385 -11.659 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -6.763 -4.253 -12.893 1.00 44.00 H new ATOM 0 HE ARG A 36 -4.575 -5.943 -12.599 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -8.017 -6.346 -13.272 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -7.775 -7.806 -14.237 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -4.273 -7.819 -13.840 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -5.665 -8.636 -14.557 1.00 4.52 H new