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 3 MET CE :methyl -151:sc= -2.07 (180deg=-2.05) USER MOD Set 1.2: A 12 MET CE :methyl 142:sc= -2.97 (180deg=-2.52!) USER MOD Set 2.1: A 11 GLN : amide:sc=-0.000425 X(o=-0.00042,f=0) USER MOD Set 2.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 136:sc= -0.149 (180deg=-0.949) 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= -0.366 X(o=-0.37,f=-0.15) 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= -1.21 USER MOD Single : A 32 GLN : amide:sc= -0.517 K(o=-0.52,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.424 0.176 0.042 1.00 61.14 N ATOM 2 CA MET A 1 2.055 0.038 -1.266 1.00 54.30 C ATOM 3 C MET A 1 3.155 -1.018 -1.230 1.00 10.41 C ATOM 4 O MET A 1 3.851 -1.169 -0.227 1.00 3.43 O ATOM 5 CB MET A 1 2.633 1.379 -1.722 1.00 20.22 C ATOM 6 CG MET A 1 3.639 1.969 -0.747 1.00 1.40 C ATOM 7 SD MET A 1 5.331 1.459 -1.101 1.00 51.55 S ATOM 8 CE MET A 1 6.255 2.761 -0.287 1.00 35.22 C ATOM 0 H1 MET A 1 1.300 1.185 0.263 1.00 61.14 H new ATOM 0 H2 MET A 1 0.496 -0.293 0.031 1.00 61.14 H new ATOM 0 H3 MET A 1 2.026 -0.265 0.766 1.00 61.14 H new ATOM 0 HA MET A 1 1.293 -0.281 -1.977 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.113 1.248 -2.692 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.817 2.088 -1.863 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.577 3.057 -0.781 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.377 1.666 0.267 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.323 2.585 -0.417 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.990 3.724 -0.724 1.00 35.22 H new ATOM 0 HE3 MET A 1 6.015 2.767 0.776 1.00 35.22 H new ATOM 18 N CYS A 2 3.306 -1.746 -2.332 1.00 65.22 N ATOM 19 CA CYS A 2 4.321 -2.788 -2.428 1.00 20.05 C ATOM 20 C CYS A 2 5.690 -2.188 -2.736 1.00 4.54 C ATOM 21 O CYS A 2 6.712 -2.662 -2.240 1.00 4.35 O ATOM 22 CB CYS A 2 3.941 -3.802 -3.509 1.00 63.23 C ATOM 23 SG CYS A 2 4.952 -5.317 -3.496 1.00 13.21 S ATOM 0 H CYS A 2 2.738 -1.633 -3.171 1.00 65.22 H new ATOM 0 HA CYS A 2 4.375 -3.297 -1.465 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.894 -4.076 -3.383 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.031 -3.327 -4.486 1.00 63.23 H new ATOM 28 N MET A 3 5.701 -1.143 -3.557 1.00 45.01 N ATOM 29 CA MET A 3 6.943 -0.478 -3.930 1.00 52.23 C ATOM 30 C MET A 3 6.668 0.922 -4.473 1.00 23.10 C ATOM 31 O MET A 3 5.586 1.214 -4.983 1.00 20.11 O ATOM 32 CB MET A 3 7.695 -1.305 -4.975 1.00 74.12 C ATOM 33 CG MET A 3 7.160 -1.132 -6.387 1.00 63.41 C ATOM 34 SD MET A 3 8.069 -2.111 -7.598 1.00 2.44 S ATOM 35 CE MET A 3 9.743 -1.546 -7.302 1.00 45.55 C ATOM 0 H MET A 3 4.864 -0.739 -3.976 1.00 45.01 H new ATOM 0 HA MET A 3 7.561 -0.387 -3.036 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.749 -1.026 -4.958 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.640 -2.359 -4.701 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.108 -1.417 -6.410 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.211 -0.079 -6.664 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.321 -1.622 -8.223 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.723 -0.508 -6.970 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.205 -2.164 -6.532 1.00 45.55 H new ATOM 45 N PRO A 4 7.669 1.807 -4.363 1.00 22.41 N ATOM 46 CA PRO A 4 7.559 3.189 -4.838 1.00 23.31 C ATOM 47 C PRO A 4 7.518 3.278 -6.359 1.00 1.05 C ATOM 48 O PRO A 4 8.375 2.724 -7.047 1.00 42.21 O ATOM 49 CB PRO A 4 8.829 3.852 -4.297 1.00 25.11 C ATOM 50 CG PRO A 4 9.802 2.735 -4.138 1.00 51.45 C ATOM 51 CD PRO A 4 8.986 1.527 -3.766 1.00 11.41 C ATOM 0 HA PRO A 4 6.637 3.663 -4.501 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.204 4.609 -4.986 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.641 4.351 -3.346 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.354 2.564 -5.062 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.536 2.963 -3.365 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.421 0.610 -4.164 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.919 1.405 -2.685 1.00 11.41 H new ATOM 59 N CYS A 5 6.516 3.980 -6.879 1.00 4.23 N ATOM 60 CA CYS A 5 6.362 4.142 -8.320 1.00 74.20 C ATOM 61 C CYS A 5 6.790 5.540 -8.759 1.00 64.10 C ATOM 62 O CYS A 5 7.018 6.420 -7.928 1.00 15.51 O ATOM 63 CB CYS A 5 4.911 3.889 -8.730 1.00 42.42 C ATOM 64 SG CYS A 5 4.728 3.034 -10.328 1.00 30.21 S ATOM 0 H CYS A 5 5.798 4.446 -6.323 1.00 4.23 H new ATOM 0 HA CYS A 5 7.004 3.413 -8.813 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.424 3.297 -7.955 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.387 4.843 -8.779 1.00 42.42 H new ATOM 69 N PHE A 6 6.897 5.736 -10.069 1.00 61.31 N ATOM 70 CA PHE A 6 7.298 7.025 -10.618 1.00 11.13 C ATOM 71 C PHE A 6 6.585 7.298 -11.940 1.00 22.31 C ATOM 72 O PHE A 6 6.619 6.480 -12.859 1.00 51.14 O ATOM 73 CB PHE A 6 8.814 7.066 -10.826 1.00 13.01 C ATOM 74 CG PHE A 6 9.592 7.147 -9.545 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.064 8.366 -9.082 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.851 6.007 -8.802 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.782 8.443 -7.904 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.568 6.079 -7.622 1.00 22.35 C ATOM 79 CZ PHE A 6 11.033 7.299 -7.172 1.00 34.35 C ATOM 0 H PHE A 6 6.712 5.018 -10.770 1.00 61.31 H new ATOM 0 HA PHE A 6 7.015 7.799 -9.905 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.122 6.175 -11.373 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.064 7.925 -11.449 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.868 9.265 -9.648 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.489 5.050 -9.149 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.147 9.398 -7.556 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.764 5.182 -7.053 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.592 7.358 -6.250 1.00 34.35 H new ATOM 89 N THR A 7 5.937 8.456 -12.027 1.00 52.30 N ATOM 90 CA THR A 7 5.213 8.837 -13.233 1.00 12.52 C ATOM 91 C THR A 7 6.175 9.221 -14.352 1.00 73.14 C ATOM 92 O THR A 7 5.916 8.953 -15.527 1.00 53.32 O ATOM 93 CB THR A 7 4.258 10.016 -12.966 1.00 60.31 C ATOM 94 OG1 THR A 7 5.009 11.202 -12.686 1.00 62.32 O ATOM 95 CG2 THR A 7 3.332 9.708 -11.799 1.00 21.32 C ATOM 0 H THR A 7 5.899 9.146 -11.277 1.00 52.30 H new ATOM 0 HA THR A 7 4.630 7.969 -13.540 1.00 12.52 H new ATOM 0 HB THR A 7 3.652 10.173 -13.858 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.394 11.947 -12.519 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.667 10.555 -11.629 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.740 8.822 -12.028 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.925 9.526 -10.902 1.00 21.32 H new ATOM 103 N THR A 8 7.285 9.851 -13.983 1.00 1.00 N ATOM 104 CA THR A 8 8.286 10.272 -14.956 1.00 60.33 C ATOM 105 C THR A 8 9.070 9.078 -15.488 1.00 53.42 C ATOM 106 O THR A 8 9.639 9.135 -16.579 1.00 64.45 O ATOM 107 CB THR A 8 9.270 11.288 -14.345 1.00 54.50 C ATOM 108 OG1 THR A 8 10.114 11.827 -15.369 1.00 44.03 O ATOM 109 CG2 THR A 8 10.124 10.634 -13.269 1.00 4.11 C ATOM 0 H THR A 8 7.514 10.081 -13.016 1.00 1.00 H new ATOM 0 HA THR A 8 7.750 10.746 -15.778 1.00 60.33 H new ATOM 0 HB THR A 8 8.693 12.092 -13.889 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.736 12.473 -14.974 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.811 11.370 -12.852 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.481 10.249 -12.478 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.693 9.813 -13.705 1.00 4.11 H new ATOM 117 N ASP A 9 9.096 7.999 -14.715 1.00 21.34 N ATOM 118 CA ASP A 9 9.809 6.790 -15.111 1.00 12.04 C ATOM 119 C ASP A 9 8.887 5.838 -15.867 1.00 61.42 C ATOM 120 O ASP A 9 7.771 5.559 -15.428 1.00 12.44 O ATOM 121 CB ASP A 9 10.389 6.090 -13.882 1.00 52.22 C ATOM 122 CG ASP A 9 11.436 5.055 -14.245 1.00 4.24 C ATOM 123 OD1 ASP A 9 12.160 4.599 -13.335 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.533 4.704 -15.440 1.00 44.10 O1- ATOM 0 H ASP A 9 8.631 7.936 -13.809 1.00 21.34 H new ATOM 0 HA ASP A 9 10.625 7.079 -15.774 1.00 12.04 H new ATOM 0 HB2 ASP A 9 10.832 6.834 -13.219 1.00 52.22 H new ATOM 0 HB3 ASP A 9 9.583 5.609 -13.328 1.00 52.22 H new ATOM 129 N HIS A 10 9.362 5.344 -17.007 1.00 43.01 N ATOM 130 CA HIS A 10 8.580 4.424 -17.824 1.00 62.24 C ATOM 131 C HIS A 10 8.924 2.975 -17.490 1.00 53.43 C ATOM 132 O HIS A 10 8.071 2.091 -17.572 1.00 31.54 O ATOM 133 CB HIS A 10 8.830 4.689 -19.309 1.00 31.21 C ATOM 134 CG HIS A 10 10.276 4.630 -19.694 1.00 13.22 C ATOM 135 ND1 HIS A 10 10.888 3.478 -20.142 1.00 61.15 N ATOM 136 CD2 HIS A 10 11.232 5.587 -19.697 1.00 41.34 C ATOM 137 CE1 HIS A 10 12.159 3.730 -20.402 1.00 72.53 C ATOM 138 NE2 HIS A 10 12.393 5.004 -20.141 1.00 64.11 N ATOM 0 H HIS A 10 10.283 5.566 -17.385 1.00 43.01 H new ATOM 0 HA HIS A 10 7.525 4.589 -17.605 1.00 62.24 H new ATOM 0 HB2 HIS A 10 8.276 3.958 -19.898 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.434 5.672 -19.566 1.00 31.21 H new ATOM 0 HD2 HIS A 10 11.105 6.619 -19.404 1.00 41.34 H new ATOM 0 HE1 HIS A 10 12.883 3.016 -20.766 1.00 72.53 H new ATOM 0 HE2 HIS A 10 13.290 5.477 -20.251 1.00 64.11 H new ATOM 146 N GLN A 11 10.177 2.740 -17.116 1.00 53.33 N ATOM 147 CA GLN A 11 10.632 1.398 -16.771 1.00 74.14 C ATOM 148 C GLN A 11 10.233 1.038 -15.343 1.00 32.21 C ATOM 149 O GLN A 11 10.274 -0.129 -14.953 1.00 21.34 O ATOM 150 CB GLN A 11 12.149 1.295 -16.931 1.00 43.54 C ATOM 151 CG GLN A 11 12.924 2.215 -16.001 1.00 43.54 C ATOM 152 CD GLN A 11 14.343 1.739 -15.759 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.805 1.685 -14.618 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.043 1.392 -16.832 1.00 34.11 N ATOM 0 H GLN A 11 10.895 3.461 -17.044 1.00 53.33 H new ATOM 0 HA GLN A 11 10.153 0.693 -17.451 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.456 0.265 -16.748 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.414 1.528 -17.962 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.949 3.218 -16.426 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.401 2.286 -15.047 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.620 1.453 -17.758 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.004 1.065 -16.730 1.00 34.11 H new ATOM 163 N MET A 12 9.850 2.047 -14.568 1.00 45.43 N ATOM 164 CA MET A 12 9.443 1.836 -13.184 1.00 41.10 C ATOM 165 C MET A 12 8.170 0.999 -13.113 1.00 14.12 C ATOM 166 O MET A 12 8.049 0.104 -12.278 1.00 20.41 O ATOM 167 CB MET A 12 9.225 3.178 -12.484 1.00 13.42 C ATOM 168 CG MET A 12 8.861 3.044 -11.014 1.00 3.42 C ATOM 169 SD MET A 12 10.250 2.497 -10.003 1.00 34.23 S ATOM 170 CE MET A 12 9.630 0.928 -9.399 1.00 44.15 C ATOM 0 H MET A 12 9.813 3.019 -14.875 1.00 45.43 H new ATOM 0 HA MET A 12 10.241 1.295 -12.675 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.132 3.776 -12.572 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.433 3.722 -12.998 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.502 4.004 -10.643 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.039 2.335 -10.910 1.00 3.42 H new ATOM 0 HE1 MET A 12 10.443 0.203 -9.368 1.00 44.15 H new ATOM 0 HE2 MET A 12 9.223 1.059 -8.396 1.00 44.15 H new ATOM 0 HE3 MET A 12 8.846 0.566 -10.064 1.00 44.15 H new ATOM 180 N ALA A 13 7.221 1.297 -13.995 1.00 20.32 N ATOM 181 CA ALA A 13 5.957 0.572 -14.033 1.00 61.02 C ATOM 182 C ALA A 13 6.192 -0.934 -14.102 1.00 65.44 C ATOM 183 O ALA A 13 5.434 -1.716 -13.527 1.00 61.00 O ATOM 184 CB ALA A 13 5.119 1.031 -15.216 1.00 41.50 C ATOM 0 H ALA A 13 7.304 2.036 -14.693 1.00 20.32 H new ATOM 0 HA ALA A 13 5.414 0.789 -13.113 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.178 0.481 -15.231 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.914 2.098 -15.125 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.663 0.844 -16.142 1.00 41.50 H new ATOM 190 N ARG A 14 7.244 -1.333 -14.809 1.00 61.42 N ATOM 191 CA ARG A 14 7.575 -2.746 -14.953 1.00 4.12 C ATOM 192 C ARG A 14 7.645 -3.430 -13.591 1.00 73.12 C ATOM 193 O ARG A 14 7.003 -4.457 -13.367 1.00 51.32 O ATOM 194 CB ARG A 14 8.910 -2.905 -15.685 1.00 70.30 C ATOM 195 CG ARG A 14 9.064 -4.246 -16.385 1.00 3.53 C ATOM 196 CD ARG A 14 9.942 -4.132 -17.620 1.00 31.05 C ATOM 197 NE ARG A 14 11.353 -4.344 -17.309 1.00 71.02 N ATOM 198 CZ ARG A 14 12.277 -4.609 -18.227 1.00 73.14 C ATOM 199 NH1 ARG A 14 11.939 -4.693 -19.507 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 13.541 -4.790 -17.866 1.00 43.21 N ATOM 0 H ARG A 14 7.881 -0.699 -15.291 1.00 61.42 H new ATOM 0 HA ARG A 14 6.787 -3.221 -15.538 1.00 4.12 H new ATOM 0 HB2 ARG A 14 9.009 -2.107 -16.421 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.724 -2.782 -14.970 1.00 70.30 H new ATOM 0 HG2 ARG A 14 9.497 -4.970 -15.695 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.082 -4.624 -16.669 1.00 3.53 H new ATOM 0 HD2 ARG A 14 9.621 -4.863 -18.362 1.00 31.05 H new ATOM 0 HD3 ARG A 14 9.813 -3.146 -18.067 1.00 31.05 H new ATOM 0 HE ARG A 14 11.646 -4.285 -16.334 1.00 71.02 H new ATOM 0 HH11 ARG A 14 10.968 -4.554 -19.788 1.00 12.21 H new ATOM 0 HH12 ARG A 14 12.650 -4.896 -20.210 1.00 12.21 H new ATOM 0 HH21 ARG A 14 13.805 -4.726 -16.883 1.00 43.21 H new ATOM 0 HH22 ARG A 14 14.249 -4.993 -18.572 1.00 43.21 H new ATOM 214 N LYS A 15 8.429 -2.856 -12.686 1.00 53.05 N ATOM 215 CA LYS A 15 8.583 -3.409 -11.345 1.00 32.42 C ATOM 216 C LYS A 15 7.282 -3.295 -10.557 1.00 33.31 C ATOM 217 O LYS A 15 6.893 -4.221 -9.845 1.00 53.12 O ATOM 218 CB LYS A 15 9.708 -2.687 -10.600 1.00 1.14 C ATOM 219 CG LYS A 15 11.070 -2.847 -11.253 1.00 62.52 C ATOM 220 CD LYS A 15 12.009 -1.716 -10.867 1.00 62.43 C ATOM 221 CE LYS A 15 11.859 -0.523 -11.798 1.00 42.23 C ATOM 222 NZ LYS A 15 13.179 0.041 -12.193 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.968 -2.007 -12.856 1.00 53.05 H new ATOM 0 HA LYS A 15 8.838 -4.464 -11.441 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.467 -1.626 -10.536 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.757 -3.065 -9.579 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.507 -3.801 -10.957 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.955 -2.872 -12.337 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.805 -1.406 -9.842 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.039 -2.072 -10.894 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.311 -0.825 -12.691 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.266 0.249 -11.307 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.034 0.852 -12.827 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.691 0.353 -11.344 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.735 -0.688 -12.684 1.00 31.31 H new ATOM 236 N CYS A 16 6.613 -2.155 -10.690 1.00 3.31 N ATOM 237 CA CYS A 16 5.355 -1.921 -9.991 1.00 42.35 C ATOM 238 C CYS A 16 4.388 -3.083 -10.206 1.00 44.12 C ATOM 239 O CYS A 16 3.631 -3.448 -9.307 1.00 25.33 O ATOM 240 CB CYS A 16 4.715 -0.616 -10.473 1.00 33.01 C ATOM 241 SG CYS A 16 2.958 -0.439 -10.025 1.00 23.31 S ATOM 0 H CYS A 16 6.921 -1.379 -11.275 1.00 3.31 H new ATOM 0 HA CYS A 16 5.570 -1.842 -8.925 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.271 0.224 -10.057 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.810 -0.556 -11.557 1.00 33.01 H new ATOM 246 N ASP A 17 4.421 -3.658 -11.402 1.00 30.21 N ATOM 247 CA ASP A 17 3.550 -4.779 -11.735 1.00 74.33 C ATOM 248 C ASP A 17 4.073 -6.075 -11.121 1.00 20.44 C ATOM 249 O ASP A 17 3.296 -6.915 -10.666 1.00 54.11 O ATOM 250 CB ASP A 17 3.434 -4.930 -13.252 1.00 61.34 C ATOM 251 CG ASP A 17 3.214 -3.604 -13.952 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.833 -3.382 -15.013 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.422 -2.787 -13.437 1.00 73.12 O1- ATOM 0 H ASP A 17 5.041 -3.367 -12.158 1.00 30.21 H new ATOM 0 HA ASP A 17 2.562 -4.574 -11.322 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.341 -5.395 -13.638 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.608 -5.602 -13.485 1.00 61.34 H new ATOM 258 N ASP A 18 5.392 -6.229 -11.113 1.00 1.53 N ATOM 259 CA ASP A 18 6.019 -7.421 -10.554 1.00 43.23 C ATOM 260 C ASP A 18 5.752 -7.525 -9.056 1.00 73.15 C ATOM 261 O ASP A 18 5.340 -8.573 -8.559 1.00 70.42 O ATOM 262 CB ASP A 18 7.525 -7.402 -10.818 1.00 12.25 C ATOM 263 CG ASP A 18 8.137 -8.789 -10.782 1.00 72.42 C ATOM 264 OD1 ASP A 18 8.278 -9.347 -9.674 1.00 72.02 O ATOM 265 OD2 ASP A 18 8.473 -9.317 -11.863 1.00 1.52 O1- ATOM 0 H ASP A 18 6.048 -5.543 -11.487 1.00 1.53 H new ATOM 0 HA ASP A 18 5.584 -8.293 -11.042 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.715 -6.950 -11.791 1.00 12.25 H new ATOM 0 HB3 ASP A 18 8.013 -6.773 -10.074 1.00 12.25 H new ATOM 270 N CYS A 19 5.993 -6.431 -8.341 1.00 74.32 N ATOM 271 CA CYS A 19 5.782 -6.397 -6.899 1.00 61.35 C ATOM 272 C CYS A 19 4.367 -6.847 -6.546 1.00 64.12 C ATOM 273 O CYS A 19 4.147 -7.501 -5.527 1.00 71.41 O ATOM 274 CB CYS A 19 6.030 -4.988 -6.359 1.00 12.25 C ATOM 275 SG CYS A 19 6.572 -4.943 -4.620 1.00 61.50 S ATOM 0 H CYS A 19 6.335 -5.556 -8.737 1.00 74.32 H new ATOM 0 HA CYS A 19 6.490 -7.085 -6.437 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.785 -4.501 -6.976 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.114 -4.406 -6.458 1.00 12.25 H new ATOM 280 N CYS A 20 3.410 -6.491 -7.397 1.00 43.21 N ATOM 281 CA CYS A 20 2.016 -6.858 -7.176 1.00 13.54 C ATOM 282 C CYS A 20 1.798 -8.347 -7.429 1.00 3.21 C ATOM 283 O CYS A 20 0.898 -8.959 -6.854 1.00 31.20 O ATOM 284 CB CYS A 20 1.100 -6.036 -8.087 1.00 71.44 C ATOM 285 SG CYS A 20 1.095 -4.251 -7.720 1.00 62.14 S ATOM 0 H CYS A 20 3.574 -5.949 -8.245 1.00 43.21 H new ATOM 0 HA CYS A 20 1.771 -6.644 -6.136 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.408 -6.183 -9.122 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.082 -6.417 -8.001 1.00 71.44 H new ATOM 290 N GLY A 21 2.629 -8.923 -8.291 1.00 71.21 N ATOM 291 CA GLY A 21 2.511 -10.335 -8.604 1.00 63.31 C ATOM 292 C GLY A 21 3.279 -10.718 -9.854 1.00 31.25 C ATOM 293 O GLY A 21 4.314 -11.379 -9.777 1.00 4.44 O ATOM 0 H GLY A 21 3.382 -8.437 -8.778 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.877 -10.922 -7.762 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.459 -10.588 -8.736 1.00 63.31 H new ATOM 297 N GLY A 22 2.771 -10.303 -11.010 1.00 45.41 N ATOM 298 CA GLY A 22 3.427 -10.618 -12.265 1.00 34.14 C ATOM 299 C GLY A 22 3.183 -9.564 -13.327 1.00 73.32 C ATOM 300 O GLY A 22 2.383 -8.649 -13.133 1.00 61.24 O ATOM 0 H GLY A 22 1.916 -9.754 -11.100 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.499 -10.718 -12.096 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.070 -11.583 -12.626 1.00 34.14 H new ATOM 304 N LYS A 23 3.875 -9.691 -14.454 1.00 3.23 N ATOM 305 CA LYS A 23 3.731 -8.743 -15.553 1.00 20.35 C ATOM 306 C LYS A 23 2.264 -8.563 -15.927 1.00 22.43 C ATOM 307 O LYS A 23 1.593 -9.514 -16.327 1.00 2.32 O ATOM 308 CB LYS A 23 4.525 -9.218 -16.771 1.00 72.33 C ATOM 309 CG LYS A 23 4.933 -8.093 -17.708 1.00 64.12 C ATOM 310 CD LYS A 23 6.203 -8.434 -18.468 1.00 52.32 C ATOM 311 CE LYS A 23 5.933 -9.431 -19.585 1.00 45.02 C ATOM 312 NZ LYS A 23 5.392 -8.767 -20.803 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.542 -10.442 -14.631 1.00 3.23 H new ATOM 0 HA LYS A 23 4.124 -7.781 -15.224 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.420 -9.738 -16.430 1.00 72.33 H new ATOM 0 HB3 LYS A 23 3.927 -9.942 -17.325 1.00 72.33 H new ATOM 0 HG2 LYS A 23 4.127 -7.896 -18.415 1.00 64.12 H new ATOM 0 HG3 LYS A 23 5.085 -7.178 -17.135 1.00 64.12 H new ATOM 0 HD2 LYS A 23 6.633 -7.524 -18.887 1.00 52.32 H new ATOM 0 HD3 LYS A 23 6.940 -8.848 -17.780 1.00 52.32 H new ATOM 0 HE2 LYS A 23 6.856 -9.954 -19.836 1.00 45.02 H new ATOM 0 HE3 LYS A 23 5.225 -10.183 -19.237 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 5.221 -9.480 -21.540 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 4.498 -8.289 -20.570 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 6.078 -8.067 -21.151 1.00 51.44 H new ATOM 326 N GLY A 24 1.770 -7.335 -15.795 1.00 4.40 N ATOM 327 CA GLY A 24 0.385 -7.053 -16.125 1.00 75.05 C ATOM 328 C GLY A 24 -0.486 -6.907 -14.894 1.00 42.01 C ATOM 329 O GLY A 24 -1.565 -6.315 -14.954 1.00 52.53 O ATOM 0 H GLY A 24 2.304 -6.531 -15.466 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.334 -6.137 -16.713 1.00 75.05 H new ATOM 0 HA3 GLY A 24 -0.007 -7.855 -16.750 1.00 75.05 H new ATOM 333 N ARG A 25 -0.020 -7.447 -13.773 1.00 15.22 N ATOM 334 CA ARG A 25 -0.765 -7.377 -12.522 1.00 10.45 C ATOM 335 C ARG A 25 -0.344 -6.158 -11.705 1.00 52.41 C ATOM 336 O ARG A 25 0.817 -6.029 -11.319 1.00 73.24 O ATOM 337 CB ARG A 25 -0.551 -8.652 -11.703 1.00 71.43 C ATOM 338 CG ARG A 25 -0.587 -9.923 -12.535 1.00 22.35 C ATOM 339 CD ARG A 25 -1.176 -11.085 -11.750 1.00 4.34 C ATOM 340 NE ARG A 25 -1.189 -12.320 -12.530 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.332 -13.526 -11.993 1.00 43.12 C ATOM 342 NH1 ARG A 25 -1.472 -13.660 -10.681 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.335 -14.604 -12.768 1.00 50.14 N ATOM 0 H ARG A 25 0.871 -7.938 -13.706 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.824 -7.283 -12.764 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.410 -8.589 -11.193 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.318 -8.711 -10.931 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.178 -9.754 -13.435 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.422 -10.176 -12.859 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.598 -11.237 -10.839 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.193 -10.838 -11.445 1.00 4.34 H new ATOM 0 HE ARG A 25 -1.082 -12.252 -13.542 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -1.470 -12.835 -10.081 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -1.582 -14.588 -10.272 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -1.227 -14.507 -13.778 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -1.445 -15.530 -12.354 1.00 50.14 H new ATOM 357 N GLY A 26 -1.295 -5.267 -11.448 1.00 12.23 N ATOM 358 CA GLY A 26 -1.003 -4.071 -10.680 1.00 3.25 C ATOM 359 C GLY A 26 -1.122 -2.806 -11.509 1.00 24.32 C ATOM 360 O GLY A 26 -1.287 -2.867 -12.727 1.00 11.13 O ATOM 0 H GLY A 26 -2.263 -5.352 -11.758 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.685 -4.012 -9.832 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.006 -4.141 -10.273 1.00 3.25 H new ATOM 364 N LYS A 27 -1.040 -1.657 -10.847 1.00 24.11 N ATOM 365 CA LYS A 27 -1.139 -0.372 -11.528 1.00 32.04 C ATOM 366 C LYS A 27 -0.264 0.675 -10.847 1.00 61.25 C ATOM 367 O LYS A 27 0.060 0.553 -9.665 1.00 41.23 O ATOM 368 CB LYS A 27 -2.594 0.103 -11.554 1.00 32.44 C ATOM 369 CG LYS A 27 -3.390 -0.439 -12.728 1.00 22.41 C ATOM 370 CD LYS A 27 -4.884 -0.396 -12.457 1.00 55.25 C ATOM 371 CE LYS A 27 -5.678 -0.170 -13.735 1.00 3.41 C ATOM 372 NZ LYS A 27 -5.684 -1.378 -14.605 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.905 -1.590 -9.838 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.787 -0.504 -12.551 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.082 -0.196 -10.626 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.611 1.192 -11.586 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -3.165 0.144 -13.621 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -3.086 -1.466 -12.932 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -5.198 -1.331 -11.994 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -5.103 0.401 -11.746 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -6.703 0.101 -13.483 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -5.252 0.670 -14.283 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -6.235 -1.184 -15.465 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -4.708 -1.622 -14.867 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -6.114 -2.174 -14.091 1.00 54.24 H new ATOM 386 N CYS A 28 0.115 1.702 -11.599 1.00 33.30 N ATOM 387 CA CYS A 28 0.952 2.772 -11.068 1.00 64.20 C ATOM 388 C CYS A 28 0.149 4.059 -10.898 1.00 13.13 C ATOM 389 O CYS A 28 -0.220 4.706 -11.878 1.00 62.20 O ATOM 390 CB CYS A 28 2.146 3.020 -11.992 1.00 65.11 C ATOM 391 SG CYS A 28 3.370 4.193 -11.327 1.00 14.21 S ATOM 0 H CYS A 28 -0.144 1.817 -12.579 1.00 33.30 H new ATOM 0 HA CYS A 28 1.317 2.462 -10.089 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.641 2.069 -12.192 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.780 3.396 -12.948 1.00 65.11 H new ATOM 396 N TYR A 29 -0.117 4.422 -9.649 1.00 12.13 N ATOM 397 CA TYR A 29 -0.878 5.630 -9.350 1.00 54.10 C ATOM 398 C TYR A 29 -0.152 6.490 -8.321 1.00 74.01 C ATOM 399 O TYR A 29 -0.050 6.125 -7.151 1.00 21.41 O ATOM 400 CB TYR A 29 -2.271 5.266 -8.836 1.00 42.54 C ATOM 401 CG TYR A 29 -3.118 4.530 -9.850 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.678 3.294 -9.551 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.357 5.069 -11.108 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.450 2.618 -10.473 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.130 4.400 -12.037 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.674 3.175 -11.715 1.00 13.41 C ATOM 407 OH TYR A 29 -5.445 2.504 -12.637 1.00 30.43 O ATOM 0 H TYR A 29 0.183 3.898 -8.827 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.977 6.204 -10.271 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.170 4.649 -7.943 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.788 6.178 -8.536 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.506 2.855 -8.580 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -2.931 6.028 -11.364 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.877 1.658 -10.224 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.307 4.834 -13.010 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.506 3.033 -13.460 1.00 30.43 H new ATOM 417 N GLY A 30 0.351 7.639 -8.767 1.00 73.23 N ATOM 418 CA GLY A 30 1.061 8.534 -7.872 1.00 75.55 C ATOM 419 C GLY A 30 2.490 8.095 -7.625 1.00 55.41 C ATOM 420 O GLY A 30 3.061 7.312 -8.385 1.00 44.54 O ATOM 0 H GLY A 30 0.279 7.965 -9.731 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.061 9.539 -8.293 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.531 8.587 -6.921 1.00 75.55 H new ATOM 424 N PRO A 31 3.091 8.605 -6.540 1.00 73.33 N ATOM 425 CA PRO A 31 4.471 8.276 -6.171 1.00 43.14 C ATOM 426 C PRO A 31 4.614 6.835 -5.693 1.00 12.34 C ATOM 427 O PRO A 31 5.717 6.289 -5.664 1.00 71.01 O ATOM 428 CB PRO A 31 4.776 9.251 -5.031 1.00 11.54 C ATOM 429 CG PRO A 31 3.445 9.578 -4.447 1.00 21.14 C ATOM 430 CD PRO A 31 2.470 9.544 -5.591 1.00 72.01 C ATOM 0 HA PRO A 31 5.152 8.364 -7.018 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.434 8.799 -4.289 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.278 10.146 -5.399 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.169 8.857 -3.678 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.457 10.560 -3.974 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.486 9.200 -5.271 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.334 10.531 -6.033 1.00 72.01 H new ATOM 438 N GLN A 32 3.494 6.226 -5.320 1.00 24.42 N ATOM 439 CA GLN A 32 3.497 4.849 -4.842 1.00 72.22 C ATOM 440 C GLN A 32 2.728 3.940 -5.796 1.00 34.31 C ATOM 441 O GLN A 32 1.765 4.366 -6.435 1.00 54.23 O ATOM 442 CB GLN A 32 2.886 4.770 -3.442 1.00 24.33 C ATOM 443 CG GLN A 32 3.648 5.573 -2.400 1.00 54.33 C ATOM 444 CD GLN A 32 2.915 5.658 -1.077 1.00 11.12 C ATOM 445 OE1 GLN A 32 2.011 4.868 -0.803 1.00 63.11 O ATOM 446 NE2 GLN A 32 3.300 6.620 -0.246 1.00 54.22 N ATOM 0 H GLN A 32 2.573 6.664 -5.339 1.00 24.42 H new ATOM 0 HA GLN A 32 4.532 4.509 -4.799 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.857 5.127 -3.483 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.849 3.727 -3.129 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.626 5.118 -2.240 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.823 6.580 -2.779 1.00 54.33 H new ATOM 0 HE21 GLN A 32 4.054 7.253 -0.513 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.842 6.726 0.659 1.00 54.22 H new ATOM 455 N CYS A 33 3.158 2.687 -5.888 1.00 31.22 N ATOM 456 CA CYS A 33 2.512 1.717 -6.764 1.00 4.23 C ATOM 457 C CYS A 33 1.308 1.080 -6.075 1.00 42.43 C ATOM 458 O CYS A 33 1.415 0.577 -4.957 1.00 3.41 O ATOM 459 CB CYS A 33 3.507 0.634 -7.183 1.00 45.11 C ATOM 460 SG CYS A 33 2.752 -0.766 -8.071 1.00 44.02 S ATOM 0 H CYS A 33 3.953 2.318 -5.366 1.00 31.22 H new ATOM 0 HA CYS A 33 2.164 2.243 -7.653 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.271 1.083 -7.817 1.00 45.11 H new ATOM 0 HB3 CYS A 33 4.012 0.257 -6.294 1.00 45.11 H new ATOM 465 N LEU A 34 0.165 1.103 -6.752 1.00 13.22 N ATOM 466 CA LEU A 34 -1.059 0.526 -6.207 1.00 63.23 C ATOM 467 C LEU A 34 -1.530 -0.651 -7.053 1.00 51.42 C ATOM 468 O LEU A 34 -1.825 -0.500 -8.238 1.00 24.01 O ATOM 469 CB LEU A 34 -2.158 1.589 -6.134 1.00 32.10 C ATOM 470 CG LEU A 34 -1.722 2.972 -5.648 1.00 43.54 C ATOM 471 CD1 LEU A 34 -2.915 3.914 -5.582 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.044 2.871 -4.290 1.00 70.22 C ATOM 0 H LEU A 34 0.060 1.515 -7.679 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.845 0.163 -5.202 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.599 1.696 -7.125 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -2.945 1.225 -5.473 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.004 3.377 -6.361 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.586 4.893 -5.234 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.358 4.011 -6.573 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.657 3.514 -4.891 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -0.741 3.865 -3.960 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -1.740 2.445 -3.567 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.165 2.231 -4.369 1.00 70.22 H new ATOM 484 N CYS A 35 -1.600 -1.826 -6.435 1.00 55.40 N ATOM 485 CA CYS A 35 -2.038 -3.031 -7.131 1.00 1.13 C ATOM 486 C CYS A 35 -3.556 -3.050 -7.281 1.00 11.13 C ATOM 487 O CYS A 35 -4.279 -2.474 -6.469 1.00 45.25 O ATOM 488 CB CYS A 35 -1.574 -4.277 -6.375 1.00 3.52 C ATOM 489 SG CYS A 35 0.181 -4.239 -5.883 1.00 24.35 S ATOM 0 H CYS A 35 -1.359 -1.969 -5.454 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.592 -3.030 -8.126 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.188 -4.397 -5.482 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.746 -5.153 -7.000 1.00 3.52 H new ATOM 494 N ARG A 36 -4.033 -3.719 -8.328 1.00 44.14 N ATOM 495 CA ARG A 36 -5.464 -3.813 -8.587 1.00 13.02 C ATOM 496 C ARG A 36 -6.205 -4.342 -7.362 1.00 4.24 C ATOM 497 O ARG A 36 -5.911 -5.431 -6.869 1.00 54.12 O ATOM 498 CB ARG A 36 -5.728 -4.724 -9.788 1.00 3.14 C ATOM 499 CG ARG A 36 -5.040 -4.264 -11.063 1.00 65.30 C ATOM 500 CD ARG A 36 -5.856 -4.622 -12.295 1.00 44.00 C ATOM 501 NE ARG A 36 -6.304 -6.011 -12.270 1.00 13.52 N ATOM 502 CZ ARG A 36 -5.534 -7.038 -12.613 1.00 42.43 C ATOM 503 NH1 ARG A 36 -4.285 -6.832 -13.004 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -6.014 -8.275 -12.563 1.00 4.52 N ATOM 0 H ARG A 36 -3.448 -4.203 -9.009 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.834 -2.812 -8.810 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -5.394 -5.733 -9.548 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -6.802 -4.778 -9.964 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.887 -3.185 -11.027 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.054 -4.723 -11.132 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -6.722 -3.963 -12.360 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -5.257 -4.450 -13.189 1.00 44.00 H new ATOM 0 HE ARG A 36 -7.261 -6.204 -11.973 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -3.912 -5.883 -13.042 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -3.696 -7.622 -13.267 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -6.975 -8.437 -12.261 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -5.422 -9.063 -12.827 1.00 4.52 H new TER 518 ARG A 36