USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=6 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= -0.248 X(o=-0.25,f=-0.34) USER MOD Set 2.1: A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 3 MET CE :methyl -139:sc= -2.44 (180deg=-1.93) USER MOD Set 3.2: A 12 MET CE :methyl -150:sc= -3.37 (180deg=-2.61!) USER MOD Single : A 1 MET N :NH3+ 135:sc= 0.0307 (180deg=-0.0228) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0047 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.632 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.407 0.087 0.079 1.00 61.14 N ATOM 2 CA MET A 1 2.059 -0.025 -1.220 1.00 54.30 C ATOM 3 C MET A 1 3.156 -1.085 -1.188 1.00 10.41 C ATOM 4 O MET A 1 3.823 -1.271 -0.171 1.00 3.43 O ATOM 5 CB MET A 1 2.649 1.324 -1.638 1.00 20.22 C ATOM 6 CG MET A 1 3.711 1.844 -0.684 1.00 1.40 C ATOM 7 SD MET A 1 5.055 2.691 -1.536 1.00 51.55 S ATOM 8 CE MET A 1 6.233 2.885 -0.201 1.00 35.22 C ATOM 0 H1 MET A 1 1.297 1.091 0.327 1.00 61.14 H new ATOM 0 H2 MET A 1 0.471 -0.364 0.038 1.00 61.14 H new ATOM 0 H3 MET A 1 1.987 -0.386 0.801 1.00 61.14 H new ATOM 0 HA MET A 1 1.308 -0.326 -1.950 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.082 1.229 -2.634 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.845 2.057 -1.708 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.250 2.528 0.029 1.00 1.40 H new ATOM 0 HG3 MET A 1 4.117 1.011 -0.110 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.122 3.395 -0.572 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.784 3.475 0.598 1.00 35.22 H new ATOM 0 HE3 MET A 1 6.511 1.904 0.184 1.00 35.22 H new ATOM 18 N CYS A 2 3.337 -1.776 -2.308 1.00 65.22 N ATOM 19 CA CYS A 2 4.352 -2.817 -2.410 1.00 20.05 C ATOM 20 C CYS A 2 5.719 -2.216 -2.723 1.00 4.54 C ATOM 21 O CYS A 2 6.744 -2.689 -2.232 1.00 4.35 O ATOM 22 CB CYS A 2 3.969 -3.830 -3.491 1.00 63.23 C ATOM 23 SG CYS A 2 4.983 -5.344 -3.485 1.00 13.21 S ATOM 0 H CYS A 2 2.793 -1.633 -3.159 1.00 65.22 H new ATOM 0 HA CYS A 2 4.410 -3.327 -1.448 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.923 -4.106 -3.361 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.054 -3.353 -4.467 1.00 63.23 H new ATOM 28 N MET A 3 5.725 -1.170 -3.543 1.00 45.01 N ATOM 29 CA MET A 3 6.966 -0.503 -3.920 1.00 52.23 C ATOM 30 C MET A 3 6.689 0.897 -4.456 1.00 23.10 C ATOM 31 O MET A 3 5.605 1.192 -4.961 1.00 20.11 O ATOM 32 CB MET A 3 7.714 -1.326 -4.971 1.00 74.12 C ATOM 33 CG MET A 3 7.152 -1.171 -6.376 1.00 63.41 C ATOM 34 SD MET A 3 8.073 -2.122 -7.600 1.00 2.44 S ATOM 35 CE MET A 3 9.729 -1.489 -7.344 1.00 45.55 C ATOM 0 H MET A 3 4.886 -0.766 -3.959 1.00 45.01 H new ATOM 0 HA MET A 3 7.587 -0.415 -3.029 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.763 -1.030 -4.973 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.680 -2.378 -4.689 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.110 -1.489 -6.383 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.166 -0.117 -6.655 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.218 -1.349 -8.308 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.677 -0.534 -6.821 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.302 -2.199 -6.747 1.00 45.55 H new ATOM 45 N PRO A 4 7.690 1.784 -4.345 1.00 22.41 N ATOM 46 CA PRO A 4 7.577 3.168 -4.814 1.00 23.31 C ATOM 47 C PRO A 4 7.530 3.263 -6.335 1.00 1.05 C ATOM 48 O PRO A 4 8.386 2.712 -7.028 1.00 42.21 O ATOM 49 CB PRO A 4 8.848 3.830 -4.275 1.00 25.11 C ATOM 50 CG PRO A 4 9.822 2.713 -4.123 1.00 51.45 C ATOM 51 CD PRO A 4 9.008 1.503 -3.754 1.00 11.41 C ATOM 0 HA PRO A 4 6.656 3.640 -4.472 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.221 4.589 -4.962 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.663 4.326 -3.322 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.372 2.546 -5.049 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.558 2.939 -3.351 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.442 0.588 -4.158 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.945 1.376 -2.673 1.00 11.41 H new ATOM 59 N CYS A 5 6.526 3.966 -6.849 1.00 4.23 N ATOM 60 CA CYS A 5 6.368 4.134 -8.288 1.00 74.20 C ATOM 61 C CYS A 5 6.805 5.529 -8.724 1.00 64.10 C ATOM 62 O CYS A 5 7.030 6.410 -7.893 1.00 15.51 O ATOM 63 CB CYS A 5 4.913 3.893 -8.694 1.00 42.42 C ATOM 64 SG CYS A 5 4.718 3.027 -10.285 1.00 30.21 S ATOM 0 H CYS A 5 5.809 4.429 -6.289 1.00 4.23 H new ATOM 0 HA CYS A 5 7.003 3.401 -8.786 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.421 3.312 -7.914 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.399 4.853 -8.749 1.00 42.42 H new ATOM 69 N PHE A 6 6.923 5.724 -10.034 1.00 61.31 N ATOM 70 CA PHE A 6 7.334 7.012 -10.581 1.00 11.13 C ATOM 71 C PHE A 6 6.633 7.287 -11.908 1.00 22.31 C ATOM 72 O PHE A 6 6.791 6.540 -12.875 1.00 51.14 O ATOM 73 CB PHE A 6 8.851 7.046 -10.777 1.00 13.01 C ATOM 74 CG PHE A 6 9.620 7.150 -9.490 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.100 8.373 -9.052 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.861 6.024 -8.719 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.807 8.472 -7.868 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.566 6.117 -7.535 1.00 22.35 C ATOM 79 CZ PHE A 6 11.041 7.342 -7.109 1.00 34.35 C ATOM 0 H PHE A 6 6.740 5.007 -10.736 1.00 61.31 H new ATOM 0 HA PHE A 6 7.049 7.788 -9.871 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.161 6.144 -11.305 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.108 7.892 -11.414 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.920 9.259 -9.642 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.493 5.063 -9.048 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.176 9.432 -7.537 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.746 5.232 -6.942 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.594 7.416 -6.184 1.00 34.35 H new ATOM 89 N THR A 7 5.856 8.365 -11.947 1.00 52.30 N ATOM 90 CA THR A 7 5.128 8.739 -13.154 1.00 12.52 C ATOM 91 C THR A 7 6.085 9.134 -14.273 1.00 73.14 C ATOM 92 O THR A 7 5.832 8.860 -15.447 1.00 53.32 O ATOM 93 CB THR A 7 4.159 9.906 -12.886 1.00 60.31 C ATOM 94 OG1 THR A 7 4.897 11.118 -12.687 1.00 62.32 O ATOM 95 CG2 THR A 7 3.297 9.625 -11.666 1.00 21.32 C ATOM 0 H THR A 7 5.715 8.994 -11.157 1.00 52.30 H new ATOM 0 HA THR A 7 4.555 7.864 -13.462 1.00 12.52 H new ATOM 0 HB THR A 7 3.507 10.015 -13.753 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.275 11.856 -12.519 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.621 10.463 -11.497 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.716 8.718 -11.832 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.935 9.492 -10.792 1.00 21.32 H new ATOM 103 N THR A 8 7.187 9.779 -13.903 1.00 1.00 N ATOM 104 CA THR A 8 8.182 10.211 -14.876 1.00 60.33 C ATOM 105 C THR A 8 8.978 9.027 -15.411 1.00 53.42 C ATOM 106 O THR A 8 9.546 9.092 -16.502 1.00 64.45 O ATOM 107 CB THR A 8 9.156 11.236 -14.265 1.00 54.50 C ATOM 108 OG1 THR A 8 10.001 11.779 -15.286 1.00 44.03 O ATOM 109 CG2 THR A 8 10.009 10.593 -13.182 1.00 4.11 C ATOM 0 H THR A 8 7.413 10.014 -12.936 1.00 1.00 H new ATOM 0 HA THR A 8 7.639 10.680 -15.696 1.00 60.33 H new ATOM 0 HB THR A 8 8.570 12.038 -13.816 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.616 12.431 -14.889 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.689 11.336 -12.765 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.364 10.208 -12.392 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.586 9.774 -13.612 1.00 4.11 H new ATOM 117 N ASP A 9 9.015 7.947 -14.640 1.00 21.34 N ATOM 118 CA ASP A 9 9.741 6.747 -15.039 1.00 12.04 C ATOM 119 C ASP A 9 8.849 5.820 -15.858 1.00 61.42 C ATOM 120 O ASP A 9 7.709 5.544 -15.481 1.00 12.44 O ATOM 121 CB ASP A 9 10.267 6.010 -13.805 1.00 52.22 C ATOM 122 CG ASP A 9 11.160 6.884 -12.947 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.508 6.456 -11.826 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.512 7.994 -13.396 1.00 44.10 O1- ATOM 0 H ASP A 9 8.551 7.877 -13.735 1.00 21.34 H new ATOM 0 HA ASP A 9 10.585 7.051 -15.659 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.425 5.659 -13.208 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.823 5.128 -14.122 1.00 52.22 H new ATOM 129 N HIS A 10 9.375 5.342 -16.982 1.00 43.01 N ATOM 130 CA HIS A 10 8.626 4.446 -17.856 1.00 62.24 C ATOM 131 C HIS A 10 8.934 2.988 -17.532 1.00 53.43 C ATOM 132 O HIS A 10 8.057 2.128 -17.609 1.00 31.54 O ATOM 133 CB HIS A 10 8.955 4.736 -19.321 1.00 31.21 C ATOM 134 CG HIS A 10 7.927 4.218 -20.280 1.00 13.22 C ATOM 135 ND1 HIS A 10 8.175 3.194 -21.169 1.00 61.15 N ATOM 136 CD2 HIS A 10 6.641 4.588 -20.483 1.00 41.34 C ATOM 137 CE1 HIS A 10 7.088 2.957 -21.880 1.00 72.53 C ATOM 138 NE2 HIS A 10 6.141 3.789 -21.483 1.00 64.11 N ATOM 0 H HIS A 10 10.316 5.560 -17.308 1.00 43.01 H new ATOM 0 HA HIS A 10 7.563 4.620 -17.689 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.056 5.813 -19.456 1.00 31.21 H new ATOM 0 HB3 HIS A 10 9.921 4.293 -19.562 1.00 31.21 H new ATOM 0 HD2 HIS A 10 6.107 5.366 -19.957 1.00 41.34 H new ATOM 0 HE1 HIS A 10 6.990 2.210 -22.654 1.00 72.53 H new ATOM 0 HE2 HIS A 10 5.193 3.831 -21.858 1.00 64.11 H new ATOM 146 N GLN A 11 10.184 2.719 -17.170 1.00 53.33 N ATOM 147 CA GLN A 11 10.608 1.365 -16.836 1.00 74.14 C ATOM 148 C GLN A 11 10.226 1.013 -15.401 1.00 32.21 C ATOM 149 O GLN A 11 10.239 -0.155 -15.014 1.00 21.34 O ATOM 150 CB GLN A 11 12.118 1.218 -17.024 1.00 43.54 C ATOM 151 CG GLN A 11 12.930 2.239 -16.243 1.00 43.54 C ATOM 152 CD GLN A 11 14.389 1.848 -16.114 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.816 1.333 -15.080 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.163 2.090 -17.165 1.00 34.11 N ATOM 0 H GLN A 11 10.921 3.421 -17.101 1.00 53.33 H new ATOM 0 HA GLN A 11 10.097 0.676 -17.509 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.418 0.216 -16.718 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.355 1.312 -18.084 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.860 3.208 -16.737 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.500 2.356 -15.248 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.767 2.518 -18.002 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.153 1.847 -17.136 1.00 34.11 H new ATOM 163 N MET A 12 9.887 2.032 -14.618 1.00 45.43 N ATOM 164 CA MET A 12 9.501 1.830 -13.226 1.00 41.10 C ATOM 165 C MET A 12 8.218 1.011 -13.132 1.00 14.12 C ATOM 166 O MET A 12 8.105 0.111 -12.300 1.00 20.41 O ATOM 167 CB MET A 12 9.313 3.177 -12.527 1.00 13.42 C ATOM 168 CG MET A 12 8.895 3.052 -11.071 1.00 3.42 C ATOM 169 SD MET A 12 10.254 2.545 -9.999 1.00 34.23 S ATOM 170 CE MET A 12 9.535 1.116 -9.194 1.00 44.15 C ATOM 0 H MET A 12 9.872 3.005 -14.923 1.00 45.43 H new ATOM 0 HA MET A 12 10.300 1.279 -12.729 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.245 3.739 -12.582 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.561 3.754 -13.064 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.503 4.009 -10.726 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.084 2.328 -10.991 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.958 1.010 -8.195 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.455 1.246 -9.119 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.753 0.222 -9.778 1.00 44.15 H new ATOM 180 N ALA A 13 7.253 1.329 -13.989 1.00 20.32 N ATOM 181 CA ALA A 13 5.979 0.621 -14.002 1.00 61.02 C ATOM 182 C ALA A 13 6.190 -0.888 -14.080 1.00 65.44 C ATOM 183 O ALA A 13 5.431 -1.660 -13.495 1.00 61.00 O ATOM 184 CB ALA A 13 5.123 1.098 -15.166 1.00 41.50 C ATOM 0 H ALA A 13 7.330 2.072 -14.683 1.00 20.32 H new ATOM 0 HA ALA A 13 5.459 0.840 -13.069 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.174 0.561 -15.164 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.935 2.167 -15.065 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.645 0.908 -16.104 1.00 41.50 H new ATOM 190 N ARG A 14 7.224 -1.299 -14.807 1.00 61.42 N ATOM 191 CA ARG A 14 7.532 -2.714 -14.964 1.00 4.12 C ATOM 192 C ARG A 14 7.614 -3.407 -13.606 1.00 73.12 C ATOM 193 O ARG A 14 6.978 -4.437 -13.382 1.00 51.32 O ATOM 194 CB ARG A 14 8.852 -2.891 -15.718 1.00 70.30 C ATOM 195 CG ARG A 14 9.072 -4.302 -16.237 1.00 3.53 C ATOM 196 CD ARG A 14 8.405 -4.510 -17.588 1.00 31.05 C ATOM 197 NE ARG A 14 9.196 -3.953 -18.681 1.00 71.02 N ATOM 198 CZ ARG A 14 8.833 -4.014 -19.957 1.00 73.14 C ATOM 199 NH1 ARG A 14 7.695 -4.604 -20.298 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 9.607 -3.484 -20.896 1.00 43.21 N ATOM 0 H ARG A 14 7.862 -0.671 -15.296 1.00 61.42 H new ATOM 0 HA ARG A 14 6.728 -3.173 -15.540 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.877 -2.196 -16.557 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.677 -2.623 -15.058 1.00 70.30 H new ATOM 0 HG2 ARG A 14 10.141 -4.496 -16.324 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.675 -5.020 -15.520 1.00 3.53 H new ATOM 0 HD2 ARG A 14 8.254 -5.576 -17.757 1.00 31.05 H new ATOM 0 HD3 ARG A 14 7.419 -4.045 -17.581 1.00 31.05 H new ATOM 0 HE ARG A 14 10.076 -3.491 -18.452 1.00 71.02 H new ATOM 0 HH11 ARG A 14 7.097 -5.012 -19.580 1.00 12.21 H new ATOM 0 HH12 ARG A 14 7.418 -4.650 -21.279 1.00 12.21 H new ATOM 0 HH21 ARG A 14 10.483 -3.029 -20.638 1.00 43.21 H new ATOM 0 HH22 ARG A 14 9.326 -3.532 -21.875 1.00 43.21 H new ATOM 214 N LYS A 15 8.403 -2.833 -12.702 1.00 53.05 N ATOM 215 CA LYS A 15 8.568 -3.392 -11.367 1.00 32.42 C ATOM 216 C LYS A 15 7.275 -3.282 -10.565 1.00 33.31 C ATOM 217 O LYS A 15 6.891 -4.211 -9.855 1.00 53.12 O ATOM 218 CB LYS A 15 9.702 -2.676 -10.629 1.00 1.14 C ATOM 219 CG LYS A 15 11.060 -2.852 -11.282 1.00 62.52 C ATOM 220 CD LYS A 15 12.030 -1.760 -10.859 1.00 62.43 C ATOM 221 CE LYS A 15 11.866 -0.510 -11.708 1.00 42.23 C ATOM 222 NZ LYS A 15 13.179 0.090 -12.072 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.938 -1.981 -12.871 1.00 53.05 H new ATOM 0 HA LYS A 15 8.819 -4.447 -11.471 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.471 -1.612 -10.571 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.750 -3.048 -9.606 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.469 -3.826 -11.015 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.947 -2.840 -12.366 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.866 -1.513 -9.810 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.053 -2.127 -10.944 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.316 -0.757 -12.616 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.270 0.223 -11.164 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.024 0.940 -12.651 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.694 0.350 -11.207 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.738 -0.600 -12.613 1.00 31.31 H new ATOM 236 N CYS A 16 6.607 -2.140 -10.685 1.00 3.31 N ATOM 237 CA CYS A 16 5.356 -1.907 -9.974 1.00 42.35 C ATOM 238 C CYS A 16 4.386 -3.065 -10.186 1.00 44.12 C ATOM 239 O CYS A 16 3.636 -3.434 -9.282 1.00 25.33 O ATOM 240 CB CYS A 16 4.714 -0.599 -10.441 1.00 33.01 C ATOM 241 SG CYS A 16 2.958 -0.428 -9.988 1.00 23.31 S ATOM 0 H CYS A 16 6.911 -1.361 -11.269 1.00 3.31 H new ATOM 0 HA CYS A 16 5.581 -1.834 -8.910 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.270 0.237 -10.018 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.807 -0.528 -11.525 1.00 33.01 H new ATOM 246 N ASP A 17 4.406 -3.635 -11.386 1.00 30.21 N ATOM 247 CA ASP A 17 3.530 -4.753 -11.717 1.00 74.33 C ATOM 248 C ASP A 17 4.054 -6.051 -11.112 1.00 20.44 C ATOM 249 O ASP A 17 3.279 -6.891 -10.654 1.00 54.11 O ATOM 250 CB ASP A 17 3.403 -4.897 -13.234 1.00 61.34 C ATOM 251 CG ASP A 17 3.138 -3.572 -13.922 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.550 -3.417 -15.091 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.520 -2.690 -13.291 1.00 73.12 O1- ATOM 0 H ASP A 17 5.020 -3.341 -12.146 1.00 30.21 H new ATOM 0 HA ASP A 17 2.546 -4.549 -11.296 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.319 -5.333 -13.632 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.594 -5.590 -13.464 1.00 61.34 H new ATOM 258 N ASP A 18 5.373 -6.209 -11.115 1.00 1.53 N ATOM 259 CA ASP A 18 6.001 -7.405 -10.566 1.00 43.23 C ATOM 260 C ASP A 18 5.741 -7.517 -9.067 1.00 73.15 C ATOM 261 O ASP A 18 5.330 -8.568 -8.574 1.00 70.42 O ATOM 262 CB ASP A 18 7.507 -7.386 -10.835 1.00 12.25 C ATOM 263 CG ASP A 18 8.134 -8.761 -10.714 1.00 72.42 C ATOM 264 OD1 ASP A 18 7.655 -9.560 -9.882 1.00 72.02 O ATOM 265 OD2 ASP A 18 9.105 -9.037 -11.451 1.00 1.52 O1- ATOM 0 H ASP A 18 6.028 -5.524 -11.492 1.00 1.53 H new ATOM 0 HA ASP A 18 5.563 -8.273 -11.058 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.690 -6.993 -11.835 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.990 -6.707 -10.133 1.00 12.25 H new ATOM 270 N CYS A 19 5.986 -6.428 -8.347 1.00 74.32 N ATOM 271 CA CYS A 19 5.780 -6.403 -6.904 1.00 61.35 C ATOM 272 C CYS A 19 4.366 -6.851 -6.547 1.00 64.12 C ATOM 273 O CYS A 19 4.148 -7.506 -5.529 1.00 71.41 O ATOM 274 CB CYS A 19 6.035 -4.997 -6.355 1.00 12.25 C ATOM 275 SG CYS A 19 6.593 -4.965 -4.622 1.00 61.50 S ATOM 0 H CYS A 19 6.328 -5.551 -8.739 1.00 74.32 H new ATOM 0 HA CYS A 19 6.487 -7.097 -6.450 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.785 -4.507 -6.976 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.119 -4.413 -6.441 1.00 12.25 H new ATOM 280 N CYS A 20 3.407 -6.492 -7.395 1.00 43.21 N ATOM 281 CA CYS A 20 2.013 -6.857 -7.171 1.00 13.54 C ATOM 282 C CYS A 20 1.793 -8.345 -7.422 1.00 3.21 C ATOM 283 O CYS A 20 0.893 -8.957 -6.847 1.00 31.20 O ATOM 284 CB CYS A 20 1.097 -6.035 -8.081 1.00 71.44 C ATOM 285 SG CYS A 20 1.093 -4.250 -7.715 1.00 62.14 S ATOM 0 H CYS A 20 3.570 -5.949 -8.243 1.00 43.21 H new ATOM 0 HA CYS A 20 1.770 -6.642 -6.130 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.404 -6.182 -9.116 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.079 -6.415 -7.993 1.00 71.44 H new ATOM 290 N GLY A 21 2.622 -8.924 -8.286 1.00 71.21 N ATOM 291 CA GLY A 21 2.502 -10.337 -8.598 1.00 63.31 C ATOM 292 C GLY A 21 3.272 -10.722 -9.844 1.00 31.25 C ATOM 293 O GLY A 21 4.306 -11.385 -9.763 1.00 4.44 O ATOM 0 H GLY A 21 3.375 -8.440 -8.775 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.865 -10.924 -7.754 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.450 -10.588 -8.733 1.00 63.31 H new ATOM 297 N GLY A 22 2.768 -10.308 -11.002 1.00 45.41 N ATOM 298 CA GLY A 22 3.428 -10.626 -12.255 1.00 34.14 C ATOM 299 C GLY A 22 3.188 -9.574 -13.320 1.00 73.32 C ATOM 300 O GLY A 22 2.390 -8.656 -13.128 1.00 61.24 O ATOM 0 H GLY A 22 1.914 -9.758 -11.095 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.500 -10.726 -12.082 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.072 -11.591 -12.615 1.00 34.14 H new ATOM 304 N LYS A 23 3.881 -9.706 -14.445 1.00 3.23 N ATOM 305 CA LYS A 23 3.741 -8.759 -15.547 1.00 20.35 C ATOM 306 C LYS A 23 2.274 -8.577 -15.923 1.00 22.43 C ATOM 307 O LYS A 23 1.602 -9.528 -16.321 1.00 2.32 O ATOM 308 CB LYS A 23 4.535 -9.240 -16.763 1.00 72.33 C ATOM 309 CG LYS A 23 4.763 -8.159 -17.806 1.00 64.12 C ATOM 310 CD LYS A 23 5.346 -8.733 -19.086 1.00 52.32 C ATOM 311 CE LYS A 23 4.255 -9.243 -20.016 1.00 45.02 C ATOM 312 NZ LYS A 23 4.816 -10.030 -21.149 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.546 -10.460 -14.619 1.00 3.23 H new ATOM 0 HA LYS A 23 4.136 -7.797 -15.221 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.500 -9.620 -16.429 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.006 -10.074 -17.225 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.819 -7.660 -18.027 1.00 64.12 H new ATOM 0 HG3 LYS A 23 5.437 -7.402 -17.405 1.00 64.12 H new ATOM 0 HD2 LYS A 23 5.932 -7.968 -19.596 1.00 52.32 H new ATOM 0 HD3 LYS A 23 6.028 -9.547 -18.843 1.00 52.32 H new ATOM 0 HE2 LYS A 23 3.558 -9.863 -19.453 1.00 45.02 H new ATOM 0 HE3 LYS A 23 3.686 -8.399 -20.406 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 4.041 -10.360 -21.760 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 5.462 -9.431 -21.702 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 5.337 -10.850 -20.778 1.00 51.44 H new ATOM 326 N GLY A 24 1.783 -7.347 -15.796 1.00 4.40 N ATOM 327 CA GLY A 24 0.400 -7.063 -16.128 1.00 75.05 C ATOM 328 C GLY A 24 -0.473 -6.911 -14.897 1.00 42.01 C ATOM 329 O GLY A 24 -1.550 -6.317 -14.961 1.00 52.53 O ATOM 0 H GLY A 24 2.319 -6.543 -15.469 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.352 -6.148 -16.719 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.007 -7.866 -16.751 1.00 75.05 H new ATOM 333 N ARG A 25 -0.009 -7.451 -13.775 1.00 15.22 N ATOM 334 CA ARG A 25 -0.756 -7.376 -12.526 1.00 10.45 C ATOM 335 C ARG A 25 -0.330 -6.158 -11.710 1.00 52.41 C ATOM 336 O ARG A 25 0.831 -6.035 -11.321 1.00 73.24 O ATOM 337 CB ARG A 25 -0.551 -8.650 -11.705 1.00 71.43 C ATOM 338 CG ARG A 25 -0.590 -9.922 -12.536 1.00 22.35 C ATOM 339 CD ARG A 25 -1.183 -11.082 -11.752 1.00 4.34 C ATOM 340 NE ARG A 25 -0.754 -12.375 -12.277 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.241 -13.537 -11.858 1.00 43.12 C ATOM 342 NH1 ARG A 25 -2.168 -13.568 -10.911 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -0.798 -14.672 -12.385 1.00 50.14 N ATOM 0 H ARG A 25 0.881 -7.945 -13.706 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.814 -7.277 -12.771 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.409 -8.591 -11.191 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.321 -8.705 -10.936 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.179 -9.751 -13.437 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.419 -10.178 -12.859 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.889 -11.000 -10.706 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.271 -11.021 -11.783 1.00 4.34 H new ATOM 0 HE ARG A 25 -0.041 -12.386 -13.006 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.509 -12.698 -10.502 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -2.540 -14.462 -10.591 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -0.083 -14.652 -13.112 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -1.173 -15.564 -12.063 1.00 50.14 H new ATOM 357 N GLY A 26 -1.277 -5.261 -11.455 1.00 12.23 N ATOM 358 CA GLY A 26 -0.980 -4.065 -10.689 1.00 3.25 C ATOM 359 C GLY A 26 -1.092 -2.802 -11.518 1.00 24.32 C ATOM 360 O GLY A 26 -1.218 -2.862 -12.741 1.00 11.13 O ATOM 0 H GLY A 26 -2.245 -5.341 -11.765 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.663 -4.001 -9.842 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.028 -4.140 -10.281 1.00 3.25 H new ATOM 364 N LYS A 27 -1.045 -1.653 -10.852 1.00 24.11 N ATOM 365 CA LYS A 27 -1.142 -0.368 -11.535 1.00 32.04 C ATOM 366 C LYS A 27 -0.264 0.678 -10.853 1.00 61.25 C ATOM 367 O LYS A 27 0.054 0.560 -9.670 1.00 41.23 O ATOM 368 CB LYS A 27 -2.595 0.110 -11.562 1.00 32.44 C ATOM 369 CG LYS A 27 -3.448 -0.595 -12.603 1.00 22.41 C ATOM 370 CD LYS A 27 -4.927 -0.510 -12.263 1.00 55.25 C ATOM 371 CE LYS A 27 -5.794 -0.910 -13.447 1.00 3.41 C ATOM 372 NZ LYS A 27 -5.667 -2.359 -13.763 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.940 -1.585 -9.840 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.791 -0.501 -12.558 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.037 -0.043 -10.578 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.612 1.182 -11.756 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -3.273 -0.148 -13.582 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -3.149 -1.641 -12.672 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -5.145 -1.160 -11.415 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -5.173 0.507 -11.957 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -6.836 -0.676 -13.230 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -5.511 -0.322 -14.320 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -6.273 -2.592 -14.575 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -4.677 -2.578 -13.995 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -5.962 -2.921 -12.939 1.00 54.24 H new ATOM 386 N CYS A 28 0.121 1.703 -11.606 1.00 33.30 N ATOM 387 CA CYS A 28 0.959 2.769 -11.076 1.00 64.20 C ATOM 388 C CYS A 28 0.164 4.062 -10.922 1.00 13.13 C ATOM 389 O CYS A 28 -0.194 4.704 -11.909 1.00 62.20 O ATOM 390 CB CYS A 28 2.163 3.004 -11.992 1.00 65.11 C ATOM 391 SG CYS A 28 3.392 4.170 -11.322 1.00 14.21 S ATOM 0 H CYS A 28 -0.135 1.817 -12.587 1.00 33.30 H new ATOM 0 HA CYS A 28 1.313 2.462 -10.092 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.652 2.049 -12.184 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.808 3.379 -12.952 1.00 65.11 H new ATOM 396 N TYR A 29 -0.110 4.437 -9.677 1.00 12.13 N ATOM 397 CA TYR A 29 -0.865 5.650 -9.393 1.00 54.10 C ATOM 398 C TYR A 29 -0.141 6.515 -8.365 1.00 74.01 C ATOM 399 O TYR A 29 -0.056 6.162 -7.190 1.00 21.41 O ATOM 400 CB TYR A 29 -2.265 5.299 -8.884 1.00 42.54 C ATOM 401 CG TYR A 29 -3.122 4.593 -9.911 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.609 3.313 -9.675 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.443 5.205 -11.116 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.392 2.663 -10.611 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.227 4.564 -12.056 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.698 3.293 -11.799 1.00 13.41 C ATOM 407 OH TYR A 29 -5.478 2.651 -12.733 1.00 30.43 O ATOM 0 H TYR A 29 0.180 3.917 -8.849 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.954 6.216 -10.320 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.174 4.666 -8.002 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.768 6.213 -8.569 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.372 2.818 -8.745 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.073 6.199 -11.322 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.762 1.668 -10.413 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.470 5.055 -12.987 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.600 3.232 -13.512 1.00 30.43 H new ATOM 417 N GLY A 30 0.379 7.652 -8.819 1.00 73.23 N ATOM 418 CA GLY A 30 1.089 8.551 -7.927 1.00 75.55 C ATOM 419 C GLY A 30 2.509 8.096 -7.657 1.00 55.41 C ATOM 420 O GLY A 30 3.082 7.300 -8.402 1.00 44.54 O ATOM 0 H GLY A 30 0.321 7.966 -9.788 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.107 9.550 -8.362 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.548 8.624 -6.983 1.00 75.55 H new ATOM 424 N PRO A 31 3.102 8.610 -6.569 1.00 73.33 N ATOM 425 CA PRO A 31 4.472 8.267 -6.177 1.00 43.14 C ATOM 426 C PRO A 31 4.592 6.829 -5.684 1.00 12.34 C ATOM 427 O PRO A 31 5.686 6.267 -5.644 1.00 71.01 O ATOM 428 CB PRO A 31 4.773 9.248 -5.042 1.00 11.54 C ATOM 429 CG PRO A 31 3.439 9.596 -4.478 1.00 21.14 C ATOM 430 CD PRO A 31 2.479 9.564 -5.636 1.00 72.01 C ATOM 0 HA PRO A 31 5.165 8.338 -7.015 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.416 8.795 -4.287 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.290 10.134 -5.411 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.144 8.885 -3.707 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.457 10.582 -4.013 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.487 9.234 -5.327 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.361 10.549 -6.088 1.00 72.01 H new ATOM 438 N GLN A 32 3.460 6.241 -5.311 1.00 24.42 N ATOM 439 CA GLN A 32 3.440 4.867 -4.820 1.00 72.22 C ATOM 440 C GLN A 32 2.691 3.955 -5.786 1.00 34.31 C ATOM 441 O GLN A 32 1.753 4.383 -6.459 1.00 54.23 O ATOM 442 CB GLN A 32 2.791 4.807 -3.436 1.00 24.33 C ATOM 443 CG GLN A 32 3.534 5.611 -2.381 1.00 54.33 C ATOM 444 CD GLN A 32 2.989 5.385 -0.984 1.00 11.12 C ATOM 445 OE1 GLN A 32 3.747 5.187 -0.034 1.00 63.11 O ATOM 446 NE2 GLN A 32 1.668 5.411 -0.852 1.00 54.22 N ATOM 0 H GLN A 32 2.546 6.693 -5.339 1.00 24.42 H new ATOM 0 HA GLN A 32 4.470 4.519 -4.746 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.767 5.175 -3.507 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.734 3.767 -3.115 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.590 5.343 -2.403 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.469 6.671 -2.625 1.00 54.33 H new ATOM 0 HE21 GLN A 32 1.077 5.579 -1.666 1.00 54.22 H new ATOM 0 HE22 GLN A 32 1.244 5.263 0.064 1.00 54.22 H new ATOM 455 N CYS A 33 3.112 2.696 -5.850 1.00 31.22 N ATOM 456 CA CYS A 33 2.482 1.723 -6.734 1.00 4.23 C ATOM 457 C CYS A 33 1.276 1.076 -6.059 1.00 42.43 C ATOM 458 O CYS A 33 1.376 0.559 -4.946 1.00 3.41 O ATOM 459 CB CYS A 33 3.490 0.647 -7.142 1.00 45.11 C ATOM 460 SG CYS A 33 2.754 -0.760 -8.036 1.00 44.02 S ATOM 0 H CYS A 33 3.887 2.326 -5.300 1.00 31.22 H new ATOM 0 HA CYS A 33 2.139 2.247 -7.626 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.257 1.102 -7.769 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.990 0.274 -6.248 1.00 45.11 H new ATOM 465 N LEU A 34 0.136 1.110 -6.740 1.00 13.22 N ATOM 466 CA LEU A 34 -1.091 0.527 -6.208 1.00 63.23 C ATOM 467 C LEU A 34 -1.537 -0.666 -7.049 1.00 51.42 C ATOM 468 O LEU A 34 -1.808 -0.530 -8.242 1.00 24.01 O ATOM 469 CB LEU A 34 -2.201 1.579 -6.164 1.00 32.10 C ATOM 470 CG LEU A 34 -1.800 2.957 -5.639 1.00 43.54 C ATOM 471 CD1 LEU A 34 -2.986 3.908 -5.672 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.241 2.849 -4.228 1.00 70.22 C ATOM 0 H LEU A 34 0.036 1.535 -7.662 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.889 0.178 -5.195 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.601 1.698 -7.171 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.011 1.197 -5.543 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.021 3.358 -6.288 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.681 4.884 -5.294 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.342 4.011 -6.697 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.787 3.512 -5.048 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -0.961 3.840 -3.871 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -1.998 2.426 -3.568 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.363 2.203 -4.233 1.00 70.22 H new ATOM 484 N CYS A 35 -1.612 -1.832 -6.418 1.00 55.40 N ATOM 485 CA CYS A 35 -2.028 -3.049 -7.106 1.00 1.13 C ATOM 486 C CYS A 35 -3.543 -3.088 -7.274 1.00 11.13 C ATOM 487 O CYS A 35 -4.282 -2.513 -6.475 1.00 45.25 O ATOM 488 CB CYS A 35 -1.556 -4.283 -6.334 1.00 3.52 C ATOM 489 SG CYS A 35 0.204 -4.239 -5.865 1.00 24.35 S ATOM 0 H CYS A 35 -1.390 -1.961 -5.431 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.571 -3.052 -8.096 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.159 -4.386 -5.432 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.737 -5.170 -6.942 1.00 3.52 H new ATOM 494 N ARG A 36 -4.000 -3.772 -8.319 1.00 44.14 N ATOM 495 CA ARG A 36 -5.427 -3.887 -8.592 1.00 13.02 C ATOM 496 C ARG A 36 -6.121 -4.722 -7.519 1.00 4.24 C ATOM 497 O ARG A 36 -7.333 -4.617 -7.325 1.00 54.12 O ATOM 498 CB ARG A 36 -5.656 -4.514 -9.969 1.00 3.14 C ATOM 499 CG ARG A 36 -5.216 -5.966 -10.057 1.00 65.30 C ATOM 500 CD ARG A 36 -5.658 -6.603 -11.365 1.00 44.00 C ATOM 501 NE ARG A 36 -5.721 -8.059 -11.271 1.00 13.52 N ATOM 502 CZ ARG A 36 -5.719 -8.865 -12.327 1.00 42.43 C ATOM 503 NH1 ARG A 36 -5.657 -8.359 -13.551 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -5.778 -10.180 -12.159 1.00 4.52 N ATOM 0 H ARG A 36 -3.402 -4.255 -8.990 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.855 -2.885 -8.581 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.715 -4.448 -10.217 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -5.117 -3.934 -10.718 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.131 -6.025 -9.971 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -5.633 -6.525 -9.219 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -6.638 -6.215 -11.644 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -4.965 -6.321 -12.158 1.00 44.00 H new ATOM 0 HE ARG A 36 -5.769 -8.480 -10.343 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -5.611 -7.349 -13.683 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -5.656 -8.980 -14.360 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -5.825 -10.572 -11.219 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -5.776 -10.798 -12.970 1.00 4.52 H new