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 11 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 3 MET CE :methyl -140:sc= -1.88 (180deg=-1.67) USER MOD Set 2.2: A 12 MET CE :methyl -150:sc= -2.86 (180deg=-2.78!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 166:sc= 0 (180deg=-0.239) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 159:sc= -0.0361 (180deg=-0.431) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= -0.0479 (180deg=-0.0973) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.978 USER MOD Single : A 32 GLN : amide:sc= -0.0855 K(o=-0.086,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.477 -0.091 -0.401 1.00 61.14 N ATOM 2 CA MET A 1 2.377 0.167 -1.518 1.00 54.30 C ATOM 3 C MET A 1 3.529 -0.832 -1.531 1.00 10.41 C ATOM 4 O MET A 1 4.530 -0.651 -0.836 1.00 3.43 O ATOM 5 CB MET A 1 2.925 1.594 -1.441 1.00 20.22 C ATOM 6 CG MET A 1 3.391 1.991 -0.049 1.00 1.40 C ATOM 7 SD MET A 1 4.715 3.213 -0.082 1.00 51.55 S ATOM 8 CE MET A 1 6.154 2.152 -0.176 1.00 35.22 C ATOM 0 H1 MET A 1 0.846 0.725 -0.268 1.00 61.14 H new ATOM 0 H2 MET A 1 0.909 -0.939 -0.601 1.00 61.14 H new ATOM 0 H3 MET A 1 2.033 -0.243 0.465 1.00 61.14 H new ATOM 0 HA MET A 1 1.810 0.052 -2.442 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.759 1.693 -2.136 1.00 20.22 H new ATOM 0 HB3 MET A 1 2.152 2.290 -1.769 1.00 20.22 H new ATOM 0 HG2 MET A 1 2.547 2.391 0.512 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.735 1.103 0.482 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.056 2.764 -0.204 1.00 35.22 H new ATOM 0 HE2 MET A 1 6.184 1.501 0.698 1.00 35.22 H new ATOM 0 HE3 MET A 1 6.100 1.544 -1.079 1.00 35.22 H new ATOM 18 N CYS A 2 3.383 -1.887 -2.325 1.00 65.22 N ATOM 19 CA CYS A 2 4.411 -2.916 -2.427 1.00 20.05 C ATOM 20 C CYS A 2 5.773 -2.297 -2.727 1.00 4.54 C ATOM 21 O CYS A 2 6.801 -2.774 -2.248 1.00 4.35 O ATOM 22 CB CYS A 2 4.045 -3.925 -3.518 1.00 63.23 C ATOM 23 SG CYS A 2 5.058 -5.439 -3.500 1.00 13.21 S ATOM 0 H CYS A 2 2.562 -2.052 -2.908 1.00 65.22 H new ATOM 0 HA CYS A 2 4.470 -3.432 -1.469 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.996 -4.201 -3.406 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.146 -3.445 -4.491 1.00 63.23 H new ATOM 28 N MET A 3 5.770 -1.232 -3.523 1.00 45.01 N ATOM 29 CA MET A 3 7.006 -0.547 -3.885 1.00 52.23 C ATOM 30 C MET A 3 6.714 0.854 -4.414 1.00 23.10 C ATOM 31 O MET A 3 5.632 1.136 -4.929 1.00 20.11 O ATOM 32 CB MET A 3 7.771 -1.353 -4.935 1.00 74.12 C ATOM 33 CG MET A 3 7.208 -1.211 -6.340 1.00 63.41 C ATOM 34 SD MET A 3 8.153 -2.139 -7.564 1.00 2.44 S ATOM 35 CE MET A 3 9.793 -1.464 -7.308 1.00 45.55 C ATOM 0 H MET A 3 4.927 -0.825 -3.929 1.00 45.01 H new ATOM 0 HA MET A 3 7.620 -0.457 -2.989 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.814 -1.035 -4.936 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.759 -2.406 -4.652 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.173 -1.554 -6.349 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.197 -0.157 -6.618 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.285 -1.328 -8.271 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.716 -0.502 -6.801 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.378 -2.151 -6.696 1.00 45.55 H new ATOM 45 N PRO A 4 7.701 1.753 -4.286 1.00 22.41 N ATOM 46 CA PRO A 4 7.574 3.139 -4.746 1.00 23.31 C ATOM 47 C PRO A 4 7.543 3.244 -6.267 1.00 1.05 C ATOM 48 O PRO A 4 8.414 2.709 -6.955 1.00 42.21 O ATOM 49 CB PRO A 4 8.830 3.814 -4.189 1.00 25.11 C ATOM 50 CG PRO A 4 9.817 2.709 -4.035 1.00 51.45 C ATOM 51 CD PRO A 4 9.018 1.485 -3.682 1.00 11.41 C ATOM 0 HA PRO A 4 6.643 3.596 -4.410 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.200 4.583 -4.867 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.628 4.300 -3.235 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.378 2.556 -4.957 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.542 2.940 -3.255 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.469 0.579 -4.087 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.945 1.350 -2.603 1.00 11.41 H new ATOM 59 N CYS A 5 6.535 3.937 -6.787 1.00 4.23 N ATOM 60 CA CYS A 5 6.390 4.113 -8.227 1.00 74.20 C ATOM 61 C CYS A 5 6.844 5.507 -8.653 1.00 64.10 C ATOM 62 O CYS A 5 7.084 6.376 -7.816 1.00 15.51 O ATOM 63 CB CYS A 5 4.936 3.889 -8.645 1.00 42.42 C ATOM 64 SG CYS A 5 4.744 3.030 -10.240 1.00 30.21 S ATOM 0 H CYS A 5 5.806 4.386 -6.232 1.00 4.23 H new ATOM 0 HA CYS A 5 7.022 3.376 -8.723 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.432 3.311 -7.870 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.433 4.854 -8.702 1.00 42.42 H new ATOM 69 N PHE A 6 6.960 5.710 -9.961 1.00 61.31 N ATOM 70 CA PHE A 6 7.387 6.997 -10.499 1.00 11.13 C ATOM 71 C PHE A 6 6.684 7.293 -11.822 1.00 22.31 C ATOM 72 O PHE A 6 6.794 6.528 -12.781 1.00 51.14 O ATOM 73 CB PHE A 6 8.904 7.012 -10.700 1.00 13.01 C ATOM 74 CG PHE A 6 9.676 7.127 -9.417 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.176 8.351 -9.000 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.903 6.011 -8.627 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.888 8.458 -7.821 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.613 6.113 -7.446 1.00 22.35 C ATOM 79 CZ PHE A 6 11.106 7.338 -7.042 1.00 34.35 C ATOM 0 H PHE A 6 6.765 5.001 -10.668 1.00 61.31 H new ATOM 0 HA PHE A 6 7.115 7.771 -9.782 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.204 6.099 -11.215 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.168 7.846 -11.350 1.00 13.01 H new ATOM 0 HD1 PHE A 6 10.007 9.231 -9.604 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.520 5.050 -8.938 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.274 9.417 -7.508 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.782 5.236 -6.839 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.661 7.420 -6.119 1.00 34.35 H new ATOM 89 N THR A 7 5.963 8.408 -11.866 1.00 52.30 N ATOM 90 CA THR A 7 5.241 8.805 -13.067 1.00 12.52 C ATOM 91 C THR A 7 6.203 9.200 -14.181 1.00 73.14 C ATOM 92 O THR A 7 5.950 8.940 -15.358 1.00 53.32 O ATOM 93 CB THR A 7 4.287 9.981 -12.787 1.00 60.31 C ATOM 94 OG1 THR A 7 3.557 10.313 -13.974 1.00 62.32 O ATOM 95 CG2 THR A 7 5.057 11.200 -12.302 1.00 21.32 C ATOM 0 H THR A 7 5.864 9.053 -11.082 1.00 52.30 H new ATOM 0 HA THR A 7 4.657 7.941 -13.384 1.00 12.52 H new ATOM 0 HB THR A 7 3.591 9.677 -12.005 1.00 60.31 H new ATOM 0 HG1 THR A 7 2.952 11.061 -13.787 1.00 62.32 H new ATOM 0 HG21 THR A 7 4.362 12.017 -12.111 1.00 21.32 H new ATOM 0 HG22 THR A 7 5.588 10.953 -11.383 1.00 21.32 H new ATOM 0 HG23 THR A 7 5.774 11.504 -13.064 1.00 21.32 H new ATOM 103 N THR A 8 7.311 9.830 -13.803 1.00 1.00 N ATOM 104 CA THR A 8 8.313 10.262 -14.770 1.00 60.33 C ATOM 105 C THR A 8 9.085 9.074 -15.331 1.00 53.42 C ATOM 106 O THR A 8 9.664 9.153 -16.415 1.00 64.45 O ATOM 107 CB THR A 8 9.308 11.256 -14.142 1.00 54.50 C ATOM 108 OG1 THR A 8 10.309 11.620 -15.101 1.00 44.03 O ATOM 109 CG2 THR A 8 9.972 10.653 -12.914 1.00 4.11 C ATOM 0 H THR A 8 7.537 10.053 -12.834 1.00 1.00 H new ATOM 0 HA THR A 8 7.777 10.758 -15.579 1.00 60.33 H new ATOM 0 HB THR A 8 8.756 12.145 -13.838 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.937 12.253 -14.694 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.670 11.373 -12.488 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.211 10.404 -12.174 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.511 9.749 -13.199 1.00 4.11 H new ATOM 117 N ASP A 9 9.088 7.973 -14.588 1.00 21.34 N ATOM 118 CA ASP A 9 9.788 6.766 -15.012 1.00 12.04 C ATOM 119 C ASP A 9 8.866 5.862 -15.827 1.00 61.42 C ATOM 120 O ASP A 9 7.730 5.599 -15.433 1.00 12.44 O ATOM 121 CB ASP A 9 10.322 6.007 -13.798 1.00 52.22 C ATOM 122 CG ASP A 9 11.348 6.809 -13.020 1.00 4.24 C ATOM 123 OD1 ASP A 9 12.452 6.281 -12.774 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.045 7.964 -12.657 1.00 44.10 O1- ATOM 0 H ASP A 9 8.613 7.891 -13.689 1.00 21.34 H new ATOM 0 HA ASP A 9 10.626 7.064 -15.642 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.492 5.749 -13.140 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.771 5.070 -14.127 1.00 52.22 H new ATOM 129 N HIS A 10 9.364 5.390 -16.965 1.00 43.01 N ATOM 130 CA HIS A 10 8.585 4.516 -17.836 1.00 62.24 C ATOM 131 C HIS A 10 8.879 3.050 -17.537 1.00 53.43 C ATOM 132 O HIS A 10 7.992 2.202 -17.616 1.00 31.54 O ATOM 133 CB HIS A 10 8.891 4.821 -19.303 1.00 31.21 C ATOM 134 CG HIS A 10 8.165 6.019 -19.830 1.00 13.22 C ATOM 135 ND1 HIS A 10 6.995 5.932 -20.555 1.00 61.15 N ATOM 136 CD2 HIS A 10 8.448 7.340 -19.733 1.00 41.34 C ATOM 137 CE1 HIS A 10 6.590 7.148 -20.882 1.00 72.53 C ATOM 138 NE2 HIS A 10 7.455 8.020 -20.395 1.00 64.11 N ATOM 0 H HIS A 10 10.303 5.598 -17.306 1.00 43.01 H new ATOM 0 HA HIS A 10 7.528 4.702 -17.646 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.964 4.978 -19.417 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.630 3.953 -19.908 1.00 31.21 H new ATOM 0 HD2 HIS A 10 9.297 7.777 -19.229 1.00 41.34 H new ATOM 0 HE1 HIS A 10 5.703 7.387 -21.450 1.00 72.53 H new ATOM 0 HE2 HIS A 10 7.395 9.033 -20.494 1.00 64.11 H new ATOM 146 N GLN A 11 10.131 2.760 -17.193 1.00 53.33 N ATOM 147 CA GLN A 11 10.540 1.396 -16.883 1.00 74.14 C ATOM 148 C GLN A 11 10.168 1.028 -15.450 1.00 32.21 C ATOM 149 O GLN A 11 10.171 -0.147 -15.080 1.00 21.34 O ATOM 150 CB GLN A 11 12.047 1.234 -17.089 1.00 43.54 C ATOM 151 CG GLN A 11 12.877 2.260 -16.334 1.00 43.54 C ATOM 152 CD GLN A 11 14.264 1.751 -15.992 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.536 1.372 -14.852 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.151 1.738 -16.982 1.00 34.11 N ATOM 0 H GLN A 11 10.878 3.451 -17.122 1.00 53.33 H new ATOM 0 HA GLN A 11 10.013 0.723 -17.560 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.343 0.234 -16.772 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.270 1.310 -18.153 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.964 3.165 -16.935 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.359 2.536 -15.416 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.883 2.061 -17.911 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.100 1.405 -16.812 1.00 34.11 H new ATOM 163 N MET A 12 9.849 2.038 -14.649 1.00 45.43 N ATOM 164 CA MET A 12 9.474 1.820 -13.257 1.00 41.10 C ATOM 165 C MET A 12 8.195 0.993 -13.161 1.00 14.12 C ATOM 166 O MET A 12 8.085 0.100 -12.323 1.00 20.41 O ATOM 167 CB MET A 12 9.284 3.159 -12.541 1.00 13.42 C ATOM 168 CG MET A 12 8.883 3.017 -11.082 1.00 3.42 C ATOM 169 SD MET A 12 10.271 2.570 -10.021 1.00 34.23 S ATOM 170 CE MET A 12 9.585 1.172 -9.137 1.00 44.15 C ATOM 0 H MET A 12 9.843 3.016 -14.940 1.00 45.43 H new ATOM 0 HA MET A 12 10.280 1.268 -12.773 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.212 3.728 -12.600 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.522 3.736 -13.064 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.453 3.956 -10.734 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.105 2.258 -10.995 1.00 3.42 H new ATOM 0 HE1 MET A 12 10.032 1.114 -8.145 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.506 1.295 -9.042 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.798 0.254 -9.685 1.00 44.15 H new ATOM 180 N ALA A 13 7.233 1.299 -14.024 1.00 20.32 N ATOM 181 CA ALA A 13 5.963 0.582 -14.038 1.00 61.02 C ATOM 182 C ALA A 13 6.184 -0.925 -14.101 1.00 65.44 C ATOM 183 O ALA A 13 5.431 -1.697 -13.509 1.00 61.00 O ATOM 184 CB ALA A 13 5.111 1.043 -15.211 1.00 41.50 C ATOM 0 H ALA A 13 7.308 2.038 -14.723 1.00 20.32 H new ATOM 0 HA ALA A 13 5.436 0.806 -13.110 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.166 0.500 -15.210 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.916 2.112 -15.121 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.640 0.848 -16.144 1.00 41.50 H new ATOM 190 N ARG A 14 7.221 -1.337 -14.824 1.00 61.42 N ATOM 191 CA ARG A 14 7.539 -2.752 -14.965 1.00 4.12 C ATOM 192 C ARG A 14 7.639 -3.427 -13.600 1.00 73.12 C ATOM 193 O ARG A 14 7.028 -4.470 -13.364 1.00 51.32 O ATOM 194 CB ARG A 14 8.852 -2.927 -15.730 1.00 70.30 C ATOM 195 CG ARG A 14 8.991 -4.285 -16.399 1.00 3.53 C ATOM 196 CD ARG A 14 8.295 -4.312 -17.752 1.00 31.05 C ATOM 197 NE ARG A 14 9.124 -3.733 -18.806 1.00 71.02 N ATOM 198 CZ ARG A 14 8.668 -3.432 -20.017 1.00 73.14 C ATOM 199 NH1 ARG A 14 7.398 -3.652 -20.325 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 9.485 -2.908 -20.922 1.00 43.21 N ATOM 0 H ARG A 14 7.855 -0.711 -15.321 1.00 61.42 H new ATOM 0 HA ARG A 14 6.733 -3.225 -15.526 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.927 -2.148 -16.489 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.685 -2.783 -15.042 1.00 70.30 H new ATOM 0 HG2 ARG A 14 10.047 -4.523 -16.527 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.567 -5.055 -15.755 1.00 3.53 H new ATOM 0 HD2 ARG A 14 8.046 -5.341 -18.011 1.00 31.05 H new ATOM 0 HD3 ARG A 14 7.355 -3.763 -17.687 1.00 31.05 H new ATOM 0 HE ARG A 14 10.106 -3.550 -18.601 1.00 71.02 H new ATOM 0 HH11 ARG A 14 6.767 -4.054 -19.631 1.00 12.21 H new ATOM 0 HH12 ARG A 14 7.051 -3.420 -21.256 1.00 12.21 H new ATOM 0 HH21 ARG A 14 10.463 -2.736 -20.688 1.00 43.21 H new ATOM 0 HH22 ARG A 14 9.135 -2.677 -21.852 1.00 43.21 H new ATOM 214 N LYS A 15 8.412 -2.824 -12.703 1.00 53.05 N ATOM 215 CA LYS A 15 8.593 -3.365 -11.361 1.00 32.42 C ATOM 216 C LYS A 15 7.310 -3.232 -10.545 1.00 33.31 C ATOM 217 O LYS A 15 6.945 -4.136 -9.793 1.00 53.12 O ATOM 218 CB LYS A 15 9.739 -2.645 -10.649 1.00 1.14 C ATOM 219 CG LYS A 15 11.088 -2.835 -11.322 1.00 62.52 C ATOM 220 CD LYS A 15 12.074 -1.754 -10.913 1.00 62.43 C ATOM 221 CE LYS A 15 11.869 -0.479 -11.716 1.00 42.23 C ATOM 222 NZ LYS A 15 13.161 0.181 -12.048 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.924 -1.960 -12.881 1.00 53.05 H new ATOM 0 HA LYS A 15 8.838 -4.423 -11.452 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.513 -1.580 -10.601 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.801 -3.005 -9.622 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.491 -3.814 -11.061 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.960 -2.821 -12.404 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.959 -1.538 -9.851 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.092 -2.116 -11.057 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.333 -0.712 -12.636 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.244 0.211 -11.149 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 12.978 1.046 -12.595 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.661 0.426 -11.170 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.748 -0.468 -12.611 1.00 31.31 H new ATOM 236 N CYS A 16 6.631 -2.100 -10.699 1.00 3.31 N ATOM 237 CA CYS A 16 5.389 -1.849 -9.977 1.00 42.35 C ATOM 238 C CYS A 16 4.424 -3.020 -10.132 1.00 44.12 C ATOM 239 O CYS A 16 3.820 -3.474 -9.160 1.00 25.33 O ATOM 240 CB CYS A 16 4.733 -0.562 -10.481 1.00 33.01 C ATOM 241 SG CYS A 16 2.994 -0.367 -9.974 1.00 23.31 S ATOM 0 H CYS A 16 6.920 -1.342 -11.317 1.00 3.31 H new ATOM 0 HA CYS A 16 5.629 -1.736 -8.920 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.305 0.292 -10.117 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.788 -0.541 -11.569 1.00 33.01 H new ATOM 246 N ASP A 17 4.283 -3.505 -11.361 1.00 30.21 N ATOM 247 CA ASP A 17 3.392 -4.624 -11.644 1.00 74.33 C ATOM 248 C ASP A 17 3.960 -5.926 -11.086 1.00 20.44 C ATOM 249 O ASP A 17 3.218 -6.779 -10.598 1.00 54.11 O ATOM 250 CB ASP A 17 3.167 -4.756 -13.151 1.00 61.34 C ATOM 251 CG ASP A 17 2.727 -3.452 -13.787 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.151 -3.176 -14.929 1.00 23.12 O ATOM 253 OD2 ASP A 17 1.958 -2.708 -13.143 1.00 73.12 O1- ATOM 0 H ASP A 17 4.774 -3.141 -12.177 1.00 30.21 H new ATOM 0 HA ASP A 17 2.437 -4.427 -11.158 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.088 -5.095 -13.625 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.413 -5.520 -13.337 1.00 61.34 H new ATOM 258 N ASP A 18 5.278 -6.070 -11.163 1.00 1.53 N ATOM 259 CA ASP A 18 5.945 -7.268 -10.665 1.00 43.23 C ATOM 260 C ASP A 18 5.716 -7.435 -9.166 1.00 73.15 C ATOM 261 O ASP A 18 5.304 -8.500 -8.706 1.00 70.42 O ATOM 262 CB ASP A 18 7.445 -7.202 -10.960 1.00 12.25 C ATOM 263 CG ASP A 18 8.124 -8.549 -10.816 1.00 72.42 C ATOM 264 OD1 ASP A 18 7.725 -9.321 -9.918 1.00 72.02 O ATOM 265 OD2 ASP A 18 9.054 -8.832 -11.599 1.00 1.52 O1- ATOM 0 H ASP A 18 5.905 -5.373 -11.565 1.00 1.53 H new ATOM 0 HA ASP A 18 5.519 -8.131 -11.177 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.597 -6.829 -11.973 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.914 -6.488 -10.283 1.00 12.25 H new ATOM 270 N CYS A 19 5.987 -6.377 -8.410 1.00 74.32 N ATOM 271 CA CYS A 19 5.811 -6.406 -6.963 1.00 61.35 C ATOM 272 C CYS A 19 4.398 -6.847 -6.595 1.00 64.12 C ATOM 273 O CYS A 19 4.191 -7.539 -5.598 1.00 71.41 O ATOM 274 CB CYS A 19 6.098 -5.027 -6.366 1.00 12.25 C ATOM 275 SG CYS A 19 6.670 -5.070 -4.636 1.00 61.50 S ATOM 0 H CYS A 19 6.329 -5.488 -8.775 1.00 74.32 H new ATOM 0 HA CYS A 19 6.516 -7.128 -6.551 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.853 -4.529 -6.975 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.193 -4.422 -6.423 1.00 12.25 H new ATOM 280 N CYS A 20 3.427 -6.441 -7.407 1.00 43.21 N ATOM 281 CA CYS A 20 2.032 -6.794 -7.169 1.00 13.54 C ATOM 282 C CYS A 20 1.802 -8.285 -7.392 1.00 3.21 C ATOM 283 O CYS A 20 0.903 -8.881 -6.799 1.00 31.20 O ATOM 284 CB CYS A 20 1.115 -5.982 -8.087 1.00 71.44 C ATOM 285 SG CYS A 20 1.143 -4.189 -7.769 1.00 62.14 S ATOM 0 H CYS A 20 3.581 -5.867 -8.236 1.00 43.21 H new ATOM 0 HA CYS A 20 1.796 -6.560 -6.131 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.405 -6.161 -9.122 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.093 -6.344 -7.975 1.00 71.44 H new ATOM 290 N GLY A 21 2.623 -8.884 -8.250 1.00 71.21 N ATOM 291 CA GLY A 21 2.493 -10.301 -8.536 1.00 63.31 C ATOM 292 C GLY A 21 3.256 -10.714 -9.779 1.00 31.25 C ATOM 293 O GLY A 21 4.281 -11.386 -9.692 1.00 4.44 O ATOM 0 H GLY A 21 3.376 -8.413 -8.752 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.855 -10.875 -7.683 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.439 -10.548 -8.662 1.00 63.31 H new ATOM 297 N GLY A 22 2.751 -10.311 -10.942 1.00 45.41 N ATOM 298 CA GLY A 22 3.403 -10.654 -12.192 1.00 34.14 C ATOM 299 C GLY A 22 3.171 -9.616 -13.272 1.00 73.32 C ATOM 300 O GLY A 22 2.382 -8.688 -13.092 1.00 61.24 O ATOM 0 H GLY A 22 1.902 -9.753 -11.040 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.474 -10.763 -12.021 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.035 -11.621 -12.537 1.00 34.14 H new ATOM 304 N LYS A 23 3.861 -9.768 -14.396 1.00 3.23 N ATOM 305 CA LYS A 23 3.728 -8.837 -15.509 1.00 20.35 C ATOM 306 C LYS A 23 2.263 -8.649 -15.889 1.00 22.43 C ATOM 307 O LYS A 23 1.585 -9.599 -16.276 1.00 2.32 O ATOM 308 CB LYS A 23 4.519 -9.339 -16.719 1.00 72.33 C ATOM 309 CG LYS A 23 4.502 -8.380 -17.897 1.00 64.12 C ATOM 310 CD LYS A 23 5.431 -8.845 -19.007 1.00 52.32 C ATOM 311 CE LYS A 23 4.841 -10.019 -19.772 1.00 45.02 C ATOM 312 NZ LYS A 23 3.595 -9.641 -20.494 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.520 -10.529 -14.561 1.00 3.23 H new ATOM 0 HA LYS A 23 4.130 -7.874 -15.194 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.552 -9.515 -16.420 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.111 -10.299 -17.037 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.486 -8.294 -18.283 1.00 64.12 H new ATOM 0 HG3 LYS A 23 4.801 -7.386 -17.563 1.00 64.12 H new ATOM 0 HD2 LYS A 23 5.620 -8.020 -19.694 1.00 52.32 H new ATOM 0 HD3 LYS A 23 6.392 -9.133 -18.582 1.00 52.32 H new ATOM 0 HE2 LYS A 23 5.575 -10.393 -20.486 1.00 45.02 H new ATOM 0 HE3 LYS A 23 4.627 -10.833 -19.079 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 3.420 -10.320 -21.262 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 2.793 -9.653 -19.832 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 3.701 -8.686 -20.893 1.00 51.44 H new ATOM 326 N GLY A 24 1.780 -7.415 -15.776 1.00 4.40 N ATOM 327 CA GLY A 24 0.399 -7.125 -16.114 1.00 75.05 C ATOM 328 C GLY A 24 -0.473 -6.952 -14.885 1.00 42.01 C ATOM 329 O GLY A 24 -1.546 -6.352 -14.957 1.00 52.53 O ATOM 0 H GLY A 24 2.321 -6.611 -15.456 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.358 -6.217 -16.716 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.001 -7.933 -16.728 1.00 75.05 H new ATOM 333 N ARG A 25 -0.014 -7.482 -13.756 1.00 15.22 N ATOM 334 CA ARG A 25 -0.761 -7.386 -12.508 1.00 10.45 C ATOM 335 C ARG A 25 -0.326 -6.162 -11.707 1.00 52.41 C ATOM 336 O ARG A 25 0.837 -6.036 -11.330 1.00 73.24 O ATOM 337 CB ARG A 25 -0.564 -8.652 -11.673 1.00 71.43 C ATOM 338 CG ARG A 25 -0.607 -9.934 -12.489 1.00 22.35 C ATOM 339 CD ARG A 25 -1.215 -11.079 -11.695 1.00 4.34 C ATOM 340 NE ARG A 25 -1.208 -12.331 -12.448 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.749 -13.459 -12.003 1.00 43.12 C ATOM 342 NH1 ARG A 25 -2.338 -13.493 -10.815 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.703 -14.557 -12.747 1.00 50.14 N ATOM 0 H ARG A 25 0.872 -7.982 -13.680 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.818 -7.281 -12.753 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.395 -8.591 -11.158 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.336 -8.694 -10.905 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.188 -9.770 -13.396 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.402 -10.202 -12.801 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.660 -11.211 -10.766 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.239 -10.826 -11.421 1.00 4.34 H new ATOM 0 HE ARG A 25 -0.763 -12.339 -13.366 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.376 -12.651 -10.240 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -2.753 -14.361 -10.476 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -1.252 -14.535 -13.661 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -2.119 -15.423 -12.404 1.00 50.14 H new ATOM 357 N GLY A 26 -1.271 -5.262 -11.452 1.00 12.23 N ATOM 358 CA GLY A 26 -0.966 -4.060 -10.698 1.00 3.25 C ATOM 359 C GLY A 26 -1.135 -2.800 -11.524 1.00 24.32 C ATOM 360 O GLY A 26 -1.488 -2.862 -12.701 1.00 11.13 O ATOM 0 H GLY A 26 -2.242 -5.344 -11.754 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.616 -4.008 -9.824 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.059 -4.115 -10.330 1.00 3.25 H new ATOM 364 N LYS A 27 -0.883 -1.651 -10.905 1.00 24.11 N ATOM 365 CA LYS A 27 -1.009 -0.369 -11.589 1.00 32.04 C ATOM 366 C LYS A 27 -0.167 0.700 -10.900 1.00 61.25 C ATOM 367 O LYS A 27 0.084 0.626 -9.697 1.00 41.23 O ATOM 368 CB LYS A 27 -2.475 0.069 -11.630 1.00 32.44 C ATOM 369 CG LYS A 27 -2.848 0.825 -12.894 1.00 22.41 C ATOM 370 CD LYS A 27 -4.235 0.442 -13.384 1.00 55.25 C ATOM 371 CE LYS A 27 -4.202 -0.840 -14.200 1.00 3.41 C ATOM 372 NZ LYS A 27 -5.423 -0.994 -15.040 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.590 -1.582 -9.930 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.645 -0.492 -12.609 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.111 -0.812 -11.542 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.682 0.699 -10.765 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.812 1.897 -12.702 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.115 0.616 -13.673 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -4.901 0.315 -12.531 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -4.644 1.250 -13.990 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -3.319 -0.841 -14.839 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -4.112 -1.695 -13.530 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -5.403 -1.918 -15.516 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -6.269 -0.933 -14.438 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -5.451 -0.238 -15.753 1.00 54.24 H new ATOM 386 N CYS A 28 0.263 1.694 -11.668 1.00 33.30 N ATOM 387 CA CYS A 28 1.076 2.779 -11.133 1.00 64.20 C ATOM 388 C CYS A 28 0.244 4.047 -10.959 1.00 13.13 C ATOM 389 O CYS A 28 -0.141 4.689 -11.937 1.00 62.20 O ATOM 390 CB CYS A 28 2.264 3.059 -12.054 1.00 65.11 C ATOM 391 SG CYS A 28 3.513 4.176 -11.340 1.00 14.21 S ATOM 0 H CYS A 28 0.062 1.771 -12.665 1.00 33.30 H new ATOM 0 HA CYS A 28 1.448 2.471 -10.156 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.742 2.113 -12.310 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.895 3.492 -12.984 1.00 65.11 H new ATOM 396 N TYR A 29 -0.030 4.401 -9.709 1.00 12.13 N ATOM 397 CA TYR A 29 -0.819 5.590 -9.406 1.00 54.10 C ATOM 398 C TYR A 29 -0.093 6.485 -8.406 1.00 74.01 C ATOM 399 O TYR A 29 0.010 6.159 -7.225 1.00 21.41 O ATOM 400 CB TYR A 29 -2.188 5.193 -8.852 1.00 42.54 C ATOM 401 CG TYR A 29 -3.105 4.579 -9.886 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.507 3.254 -9.788 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.571 5.327 -10.960 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.344 2.690 -10.731 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.409 4.773 -11.907 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.792 3.453 -11.789 1.00 13.41 C ATOM 407 OH TYR A 29 -5.627 2.895 -12.729 1.00 30.43 O ATOM 0 H TYR A 29 0.282 3.882 -8.888 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.958 6.148 -10.332 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.049 4.484 -8.036 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.669 6.075 -8.430 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.159 2.654 -8.960 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.272 6.360 -11.056 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.646 1.657 -10.640 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.763 5.369 -12.735 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.851 3.566 -13.407 1.00 30.43 H new ATOM 417 N GLY A 30 0.408 7.617 -8.890 1.00 73.23 N ATOM 418 CA GLY A 30 1.117 8.544 -8.027 1.00 75.55 C ATOM 419 C GLY A 30 2.523 8.076 -7.705 1.00 55.41 C ATOM 420 O GLY A 30 3.114 7.272 -8.427 1.00 44.54 O ATOM 0 H GLY A 30 0.336 7.909 -9.865 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.164 9.521 -8.509 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.559 8.672 -7.100 1.00 75.55 H new ATOM 424 N PRO A 31 3.081 8.586 -6.598 1.00 73.33 N ATOM 425 CA PRO A 31 4.434 8.231 -6.157 1.00 43.14 C ATOM 426 C PRO A 31 4.521 6.792 -5.657 1.00 12.34 C ATOM 427 O PRO A 31 5.605 6.213 -5.594 1.00 71.01 O ATOM 428 CB PRO A 31 4.705 9.212 -5.014 1.00 11.54 C ATOM 429 CG PRO A 31 3.355 9.574 -4.499 1.00 21.14 C ATOM 430 CD PRO A 31 2.436 9.549 -5.690 1.00 72.01 C ATOM 0 HA PRO A 31 5.157 8.294 -6.970 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.316 8.755 -4.236 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.244 10.092 -5.366 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.026 8.867 -3.737 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.366 10.560 -4.035 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.430 9.231 -5.415 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.345 10.534 -6.148 1.00 72.01 H new ATOM 438 N GLN A 32 3.374 6.224 -5.303 1.00 24.42 N ATOM 439 CA GLN A 32 3.322 4.853 -4.808 1.00 72.22 C ATOM 440 C GLN A 32 2.640 3.935 -5.817 1.00 34.31 C ATOM 441 O GLN A 32 1.783 4.370 -6.588 1.00 54.23 O ATOM 442 CB GLN A 32 2.582 4.798 -3.470 1.00 24.33 C ATOM 443 CG GLN A 32 3.276 5.570 -2.359 1.00 54.33 C ATOM 444 CD GLN A 32 2.471 5.595 -1.075 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.562 4.787 -0.882 1.00 63.11 O ATOM 446 NE2 GLN A 32 2.801 6.526 -0.188 1.00 54.22 N ATOM 0 H GLN A 32 2.468 6.691 -5.349 1.00 24.42 H new ATOM 0 HA GLN A 32 4.346 4.508 -4.663 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.576 5.196 -3.604 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.475 3.757 -3.166 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.250 5.122 -2.164 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.456 6.593 -2.690 1.00 54.33 H new ATOM 0 HE21 GLN A 32 3.561 7.175 -0.389 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.294 6.592 0.695 1.00 54.22 H new ATOM 455 N CYS A 33 3.025 2.663 -5.807 1.00 31.22 N ATOM 456 CA CYS A 33 2.451 1.683 -6.722 1.00 4.23 C ATOM 457 C CYS A 33 1.236 1.003 -6.099 1.00 42.43 C ATOM 458 O CYS A 33 1.344 0.337 -5.068 1.00 3.41 O ATOM 459 CB CYS A 33 3.499 0.633 -7.099 1.00 45.11 C ATOM 460 SG CYS A 33 2.831 -0.781 -8.033 1.00 44.02 S ATOM 0 H CYS A 33 3.732 2.287 -5.175 1.00 31.22 H new ATOM 0 HA CYS A 33 2.130 2.207 -7.622 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.279 1.110 -7.692 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.971 0.263 -6.189 1.00 45.11 H new ATOM 465 N LEU A 34 0.080 1.176 -6.730 1.00 13.22 N ATOM 466 CA LEU A 34 -1.156 0.579 -6.239 1.00 63.23 C ATOM 467 C LEU A 34 -1.542 -0.640 -7.072 1.00 51.42 C ATOM 468 O LEU A 34 -1.741 -0.540 -8.283 1.00 24.01 O ATOM 469 CB LEU A 34 -2.288 1.607 -6.266 1.00 32.10 C ATOM 470 CG LEU A 34 -1.935 3.007 -5.765 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.163 3.904 -5.774 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.333 2.939 -4.369 1.00 70.22 C ATOM 0 H LEU A 34 -0.027 1.725 -7.583 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.990 0.256 -5.211 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.652 1.690 -7.290 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.113 1.225 -5.665 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.193 3.435 -6.439 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.891 4.896 -5.414 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.551 3.980 -6.790 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.928 3.479 -5.125 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -1.088 3.945 -4.029 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -2.052 2.490 -3.684 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.427 2.333 -4.393 1.00 70.22 H new ATOM 484 N CYS A 35 -1.647 -1.790 -6.415 1.00 55.40 N ATOM 485 CA CYS A 35 -2.010 -3.028 -7.094 1.00 1.13 C ATOM 486 C CYS A 35 -3.525 -3.143 -7.242 1.00 11.13 C ATOM 487 O CYS A 35 -4.281 -2.607 -6.433 1.00 45.25 O ATOM 488 CB CYS A 35 -1.470 -4.234 -6.322 1.00 3.52 C ATOM 489 SG CYS A 35 0.299 -4.116 -5.901 1.00 24.35 S ATOM 0 H CYS A 35 -1.486 -1.890 -5.413 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.565 -3.012 -8.089 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.044 -4.350 -5.403 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.632 -5.134 -6.915 1.00 3.52 H new ATOM 494 N ARG A 36 -3.960 -3.846 -8.282 1.00 44.14 N ATOM 495 CA ARG A 36 -5.383 -4.031 -8.539 1.00 13.02 C ATOM 496 C ARG A 36 -5.944 -5.168 -7.691 1.00 4.24 C ATOM 497 O ARG A 36 -5.838 -6.338 -8.056 1.00 54.12 O ATOM 498 CB ARG A 36 -5.623 -4.321 -10.022 1.00 3.14 C ATOM 499 CG ARG A 36 -5.330 -3.136 -10.928 1.00 65.30 C ATOM 500 CD ARG A 36 -6.114 -3.223 -12.228 1.00 44.00 C ATOM 501 NE ARG A 36 -5.716 -4.375 -13.033 1.00 13.52 N ATOM 502 CZ ARG A 36 -6.292 -4.701 -14.184 1.00 42.43 C ATOM 503 NH1 ARG A 36 -7.286 -3.966 -14.664 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -5.873 -5.764 -14.859 1.00 4.52 N ATOM 0 H ARG A 36 -3.347 -4.297 -8.961 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.898 -3.109 -8.269 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -5.000 -5.162 -10.325 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -6.660 -4.626 -10.161 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -5.582 -2.210 -10.411 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.263 -3.099 -11.147 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -7.179 -3.288 -12.005 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -5.964 -2.310 -12.804 1.00 44.00 H new ATOM 0 HE ARG A 36 -4.954 -4.961 -12.692 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -7.610 -3.148 -14.149 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -7.726 -4.219 -15.549 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -5.108 -6.331 -14.494 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -6.316 -6.014 -15.743 1.00 4.52 H new TER 518 ARG A 36