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 27 LYS NZ :NH3+ -139:sc= 0.145 (180deg=0) USER MOD Set 1.2: A 29 TYR OH : rot 180:sc= -0.481 USER MOD Set 2.1: A 3 MET CE :methyl -146:sc= -2.36 (180deg=-1.6) USER MOD Set 2.2: A 12 MET CE :methyl -138:sc= -3.5 (180deg=-2.57!) USER MOD Single : A 1 MET CE :methyl -162:sc= -0.569 (180deg=-1.14) USER MOD Single : A 1 MET N :NH3+ 165:sc= 0 (180deg=-0.246) 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 11 GLN : amide:sc= -0.93 K(o=-0.93,f=-1.7) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -128:sc= -0.0299 (180deg=-1.04) USER MOD Single : A 32 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.464 -0.169 -0.398 1.00 61.14 N ATOM 2 CA MET A 1 2.389 0.137 -1.483 1.00 54.30 C ATOM 3 C MET A 1 3.549 -0.853 -1.504 1.00 10.41 C ATOM 4 O MET A 1 4.548 -0.670 -0.808 1.00 3.43 O ATOM 5 CB MET A 1 2.923 1.563 -1.341 1.00 20.22 C ATOM 6 CG MET A 1 3.358 1.910 0.073 1.00 1.40 C ATOM 7 SD MET A 1 4.658 3.159 0.113 1.00 51.55 S ATOM 8 CE MET A 1 5.990 2.287 -0.706 1.00 35.22 C ATOM 0 H1 MET A 1 0.834 0.643 -0.239 1.00 61.14 H new ATOM 0 H2 MET A 1 0.897 -1.003 -0.650 1.00 61.14 H new ATOM 0 H3 MET A 1 2.001 -0.366 0.471 1.00 61.14 H new ATOM 0 HA MET A 1 1.845 0.053 -2.424 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.769 1.694 -2.015 1.00 20.22 H new ATOM 0 HB3 MET A 1 2.151 2.265 -1.658 1.00 20.22 H new ATOM 0 HG2 MET A 1 2.497 2.270 0.636 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.711 1.008 0.572 1.00 1.40 H new ATOM 0 HE1 MET A 1 6.937 2.779 -0.484 1.00 35.22 H new ATOM 0 HE2 MET A 1 6.024 1.257 -0.350 1.00 35.22 H new ATOM 0 HE3 MET A 1 5.821 2.294 -1.783 1.00 35.22 H new ATOM 18 N CYS A 2 3.410 -1.904 -2.307 1.00 65.22 N ATOM 19 CA CYS A 2 4.445 -2.924 -2.417 1.00 20.05 C ATOM 20 C CYS A 2 5.800 -2.292 -2.728 1.00 4.54 C ATOM 21 O CYS A 2 6.835 -2.757 -2.253 1.00 4.35 O ATOM 22 CB CYS A 2 4.080 -3.935 -3.507 1.00 63.23 C ATOM 23 SG CYS A 2 5.098 -5.446 -3.490 1.00 13.21 S ATOM 0 H CYS A 2 2.590 -2.071 -2.891 1.00 65.22 H new ATOM 0 HA CYS A 2 4.515 -3.441 -1.460 1.00 20.05 H new ATOM 0 HB2 CYS A 2 3.033 -4.214 -3.393 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.178 -3.455 -4.481 1.00 63.23 H new ATOM 28 N MET A 3 5.783 -1.231 -3.528 1.00 45.01 N ATOM 29 CA MET A 3 7.009 -0.536 -3.900 1.00 52.23 C ATOM 30 C MET A 3 6.700 0.857 -4.441 1.00 23.10 C ATOM 31 O MET A 3 5.614 1.124 -4.954 1.00 20.11 O ATOM 32 CB MET A 3 7.781 -1.342 -4.946 1.00 74.12 C ATOM 33 CG MET A 3 7.217 -1.212 -6.351 1.00 63.41 C ATOM 34 SD MET A 3 8.166 -2.143 -7.570 1.00 2.44 S ATOM 35 CE MET A 3 9.804 -1.464 -7.315 1.00 45.55 C ATOM 0 H MET A 3 4.934 -0.834 -3.931 1.00 45.01 H new ATOM 0 HA MET A 3 7.624 -0.432 -3.006 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.821 -1.016 -4.949 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.778 -2.393 -4.658 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.184 -1.560 -6.357 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.200 -0.160 -6.636 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.336 -1.431 -8.266 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.721 -0.455 -6.910 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.353 -2.092 -6.614 1.00 45.55 H new ATOM 45 N PRO A 4 7.678 1.768 -4.325 1.00 22.41 N ATOM 46 CA PRO A 4 7.535 3.149 -4.797 1.00 23.31 C ATOM 47 C PRO A 4 7.497 3.240 -6.319 1.00 1.05 C ATOM 48 O PRO A 4 8.370 2.708 -7.005 1.00 42.21 O ATOM 49 CB PRO A 4 8.786 3.841 -4.252 1.00 25.11 C ATOM 50 CG PRO A 4 9.785 2.749 -4.091 1.00 51.45 C ATOM 51 CD PRO A 4 9.000 1.520 -3.725 1.00 11.41 C ATOM 0 HA PRO A 4 6.601 3.600 -4.461 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.145 4.607 -4.939 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.583 4.335 -3.302 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.345 2.594 -5.013 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.510 2.995 -3.315 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.459 0.616 -4.125 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.933 1.393 -2.645 1.00 11.41 H new ATOM 59 N CYS A 5 6.479 3.917 -6.841 1.00 4.23 N ATOM 60 CA CYS A 5 6.326 4.078 -8.282 1.00 74.20 C ATOM 61 C CYS A 5 6.789 5.462 -8.726 1.00 64.10 C ATOM 62 O CYS A 5 7.054 6.335 -7.900 1.00 15.51 O ATOM 63 CB CYS A 5 4.868 3.860 -8.688 1.00 42.42 C ATOM 64 SG CYS A 5 4.661 3.004 -10.283 1.00 30.21 S ATOM 0 H CYS A 5 5.748 4.363 -6.287 1.00 4.23 H new ATOM 0 HA CYS A 5 6.948 3.331 -8.775 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.368 3.283 -7.910 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.368 4.827 -8.739 1.00 42.42 H new ATOM 69 N PHE A 6 6.881 5.656 -10.038 1.00 61.31 N ATOM 70 CA PHE A 6 7.312 6.935 -10.593 1.00 11.13 C ATOM 71 C PHE A 6 6.588 7.230 -11.904 1.00 22.31 C ATOM 72 O PHE A 6 6.645 6.442 -12.849 1.00 51.14 O ATOM 73 CB PHE A 6 8.824 6.932 -10.821 1.00 13.01 C ATOM 74 CG PHE A 6 9.622 7.065 -9.556 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.128 8.294 -9.167 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.865 5.960 -8.756 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.864 8.418 -8.003 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.600 6.079 -7.590 1.00 22.35 C ATOM 79 CZ PHE A 6 11.099 7.310 -7.214 1.00 34.35 C ATOM 0 H PHE A 6 6.663 4.945 -10.736 1.00 61.31 H new ATOM 0 HA PHE A 6 7.062 7.717 -9.876 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.106 6.006 -11.323 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.084 7.750 -11.492 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.946 9.165 -9.779 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.476 4.995 -9.046 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.255 9.382 -7.711 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.783 5.210 -6.975 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.672 7.406 -6.304 1.00 34.35 H new ATOM 89 N THR A 7 5.907 8.370 -11.953 1.00 52.30 N ATOM 90 CA THR A 7 5.170 8.769 -13.145 1.00 12.52 C ATOM 91 C THR A 7 6.119 9.165 -14.271 1.00 73.14 C ATOM 92 O THR A 7 5.849 8.912 -15.445 1.00 53.32 O ATOM 93 CB THR A 7 4.221 9.946 -12.852 1.00 60.31 C ATOM 94 OG1 THR A 7 4.976 11.140 -12.624 1.00 62.32 O ATOM 95 CG2 THR A 7 3.351 9.649 -11.639 1.00 21.32 C ATOM 0 H THR A 7 5.851 9.034 -11.180 1.00 52.30 H new ATOM 0 HA THR A 7 4.581 7.906 -13.456 1.00 12.52 H new ATOM 0 HB THR A 7 3.574 10.087 -13.718 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.365 11.884 -12.440 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.689 10.494 -11.451 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.755 8.756 -11.828 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.985 9.484 -10.768 1.00 21.32 H new ATOM 103 N THR A 8 7.236 9.790 -13.906 1.00 1.00 N ATOM 104 CA THR A 8 8.225 10.222 -14.884 1.00 60.33 C ATOM 105 C THR A 8 9.015 9.037 -15.428 1.00 53.42 C ATOM 106 O THR A 8 9.577 9.102 -16.522 1.00 64.45 O ATOM 107 CB THR A 8 9.205 11.242 -14.278 1.00 54.50 C ATOM 108 OG1 THR A 8 10.152 11.661 -15.269 1.00 44.03 O ATOM 109 CG2 THR A 8 9.940 10.647 -13.087 1.00 4.11 C ATOM 0 H THR A 8 7.477 10.008 -12.939 1.00 1.00 H new ATOM 0 HA THR A 8 7.677 10.695 -15.699 1.00 60.33 H new ATOM 0 HB THR A 8 8.631 12.104 -13.936 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.771 12.311 -14.876 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.627 11.387 -12.676 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.219 10.357 -12.322 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.502 9.770 -13.407 1.00 4.11 H new ATOM 117 N ASP A 9 9.052 7.954 -14.659 1.00 21.34 N ATOM 118 CA ASP A 9 9.772 6.752 -15.065 1.00 12.04 C ATOM 119 C ASP A 9 8.868 5.822 -15.867 1.00 61.42 C ATOM 120 O ASP A 9 7.732 5.553 -15.475 1.00 12.44 O ATOM 121 CB ASP A 9 10.318 6.020 -13.838 1.00 52.22 C ATOM 122 CG ASP A 9 11.210 6.902 -12.987 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.555 6.485 -11.862 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.562 8.009 -13.445 1.00 44.10 O1- ATOM 0 H ASP A 9 8.592 7.884 -13.751 1.00 21.34 H new ATOM 0 HA ASP A 9 10.606 7.054 -15.699 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.486 5.659 -13.234 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.880 5.144 -14.162 1.00 52.22 H new ATOM 129 N HIS A 10 9.378 5.335 -16.994 1.00 43.01 N ATOM 130 CA HIS A 10 8.616 4.435 -17.853 1.00 62.24 C ATOM 131 C HIS A 10 8.926 2.979 -17.523 1.00 53.43 C ATOM 132 O HIS A 10 8.048 2.118 -17.592 1.00 31.54 O ATOM 133 CB HIS A 10 8.927 4.715 -19.324 1.00 31.21 C ATOM 134 CG HIS A 10 8.510 6.081 -19.775 1.00 13.22 C ATOM 135 ND1 HIS A 10 7.191 6.463 -19.900 1.00 61.15 N ATOM 136 CD2 HIS A 10 9.247 7.160 -20.131 1.00 41.34 C ATOM 137 CE1 HIS A 10 7.134 7.715 -20.313 1.00 72.53 C ATOM 138 NE2 HIS A 10 8.369 8.162 -20.462 1.00 64.11 N ATOM 0 H HIS A 10 10.316 5.548 -17.334 1.00 43.01 H new ATOM 0 HA HIS A 10 7.555 4.612 -17.674 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.998 4.598 -19.489 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.426 3.969 -19.941 1.00 31.21 H new ATOM 0 HD2 HIS A 10 10.325 7.221 -20.151 1.00 41.34 H new ATOM 0 HE1 HIS A 10 6.232 8.279 -20.498 1.00 72.53 H new ATOM 0 HE2 HIS A 10 8.627 9.099 -20.772 1.00 64.11 H new ATOM 146 N GLN A 11 10.177 2.711 -17.167 1.00 53.33 N ATOM 147 CA GLN A 11 10.602 1.357 -16.828 1.00 74.14 C ATOM 148 C GLN A 11 10.227 1.013 -15.391 1.00 32.21 C ATOM 149 O GLN A 11 10.242 -0.153 -14.998 1.00 21.34 O ATOM 150 CB GLN A 11 12.112 1.209 -17.024 1.00 43.54 C ATOM 151 CG GLN A 11 12.933 2.143 -16.149 1.00 43.54 C ATOM 152 CD GLN A 11 13.283 3.442 -16.847 1.00 64.12 C ATOM 153 OE1 GLN A 11 13.586 3.455 -18.041 1.00 53.20 O ATOM 154 NE2 GLN A 11 13.241 4.543 -16.107 1.00 34.11 N ATOM 0 H GLN A 11 10.915 3.413 -17.105 1.00 53.33 H new ATOM 0 HA GLN A 11 10.088 0.664 -17.494 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.399 0.179 -16.811 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.355 1.397 -18.070 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.377 2.363 -15.238 1.00 43.54 H new ATOM 0 HG3 GLN A 11 13.851 1.638 -15.848 1.00 43.54 H new ATOM 0 HE21 GLN A 11 12.985 4.486 -15.121 1.00 34.11 H new ATOM 0 HE22 GLN A 11 13.465 5.447 -16.524 1.00 34.11 H new ATOM 163 N MET A 12 9.891 2.035 -14.611 1.00 45.43 N ATOM 164 CA MET A 12 9.512 1.840 -13.216 1.00 41.10 C ATOM 165 C MET A 12 8.240 1.004 -13.111 1.00 14.12 C ATOM 166 O MET A 12 8.133 0.124 -12.258 1.00 20.41 O ATOM 167 CB MET A 12 9.307 3.189 -12.527 1.00 13.42 C ATOM 168 CG MET A 12 8.898 3.071 -11.068 1.00 3.42 C ATOM 169 SD MET A 12 10.234 2.469 -10.018 1.00 34.23 S ATOM 170 CE MET A 12 9.432 1.089 -9.206 1.00 44.15 C ATOM 0 H MET A 12 9.873 3.007 -14.921 1.00 45.43 H new ATOM 0 HA MET A 12 10.320 1.305 -12.717 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.230 3.764 -12.591 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.543 3.750 -13.065 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.569 4.045 -10.707 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.046 2.396 -10.987 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.703 1.081 -8.150 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.351 1.189 -9.302 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.753 0.157 -9.671 1.00 44.15 H new ATOM 180 N ALA A 13 7.279 1.285 -13.985 1.00 20.32 N ATOM 181 CA ALA A 13 6.015 0.558 -13.991 1.00 61.02 C ATOM 182 C ALA A 13 6.248 -0.946 -14.079 1.00 65.44 C ATOM 183 O ALA A 13 5.507 -1.734 -13.492 1.00 61.00 O ATOM 184 CB ALA A 13 5.142 1.028 -15.145 1.00 41.50 C ATOM 0 H ALA A 13 7.352 2.011 -14.698 1.00 20.32 H new ATOM 0 HA ALA A 13 5.500 0.765 -13.053 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.202 0.477 -15.138 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.939 2.094 -15.037 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.659 0.851 -16.088 1.00 41.50 H new ATOM 190 N ARG A 14 7.282 -1.338 -14.817 1.00 61.42 N ATOM 191 CA ARG A 14 7.610 -2.748 -14.983 1.00 4.12 C ATOM 192 C ARG A 14 7.715 -3.446 -13.631 1.00 73.12 C ATOM 193 O ARG A 14 7.173 -4.535 -13.438 1.00 51.32 O ATOM 194 CB ARG A 14 8.926 -2.900 -15.750 1.00 70.30 C ATOM 195 CG ARG A 14 8.936 -4.074 -16.715 1.00 3.53 C ATOM 196 CD ARG A 14 7.953 -3.865 -17.858 1.00 31.05 C ATOM 197 NE ARG A 14 8.535 -4.213 -19.151 1.00 71.02 N ATOM 198 CZ ARG A 14 9.405 -3.445 -19.797 1.00 73.14 C ATOM 199 NH1 ARG A 14 9.791 -2.291 -19.272 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 9.890 -3.831 -20.970 1.00 43.21 N ATOM 0 H ARG A 14 7.906 -0.699 -15.309 1.00 61.42 H new ATOM 0 HA ARG A 14 6.807 -3.217 -15.553 1.00 4.12 H new ATOM 0 HB2 ARG A 14 9.121 -1.983 -16.305 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.741 -3.020 -15.036 1.00 70.30 H new ATOM 0 HG2 ARG A 14 9.940 -4.207 -17.117 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.683 -4.989 -16.179 1.00 3.53 H new ATOM 0 HD2 ARG A 14 7.063 -4.471 -17.686 1.00 31.05 H new ATOM 0 HD3 ARG A 14 7.631 -2.824 -17.874 1.00 31.05 H new ATOM 0 HE ARG A 14 8.258 -5.095 -19.582 1.00 71.02 H new ATOM 0 HH11 ARG A 14 9.420 -1.991 -18.370 1.00 12.21 H new ATOM 0 HH12 ARG A 14 10.459 -1.702 -19.770 1.00 12.21 H new ATOM 0 HH21 ARG A 14 9.595 -4.719 -21.377 1.00 43.21 H new ATOM 0 HH22 ARG A 14 10.558 -3.240 -21.465 1.00 43.21 H new ATOM 214 N LYS A 15 8.415 -2.812 -12.696 1.00 53.05 N ATOM 215 CA LYS A 15 8.589 -3.370 -11.360 1.00 32.42 C ATOM 216 C LYS A 15 7.309 -3.239 -10.544 1.00 33.31 C ATOM 217 O LYS A 15 6.938 -4.148 -9.800 1.00 53.12 O ATOM 218 CB LYS A 15 9.741 -2.666 -10.639 1.00 1.14 C ATOM 219 CG LYS A 15 11.088 -2.850 -11.317 1.00 62.52 C ATOM 220 CD LYS A 15 12.064 -1.755 -10.925 1.00 62.43 C ATOM 221 CE LYS A 15 11.906 -0.525 -11.806 1.00 42.23 C ATOM 222 NZ LYS A 15 13.223 0.032 -12.223 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.871 -1.911 -12.839 1.00 53.05 H new ATOM 0 HA LYS A 15 8.825 -4.429 -11.463 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.520 -1.601 -10.573 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.803 -3.043 -9.618 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.502 -3.821 -11.047 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.955 -2.850 -12.399 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.904 -1.480 -9.882 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.084 -2.131 -11.003 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.325 -0.784 -12.691 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.343 0.238 -11.267 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.072 0.869 -12.822 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.768 0.303 -11.380 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.750 -0.687 -12.759 1.00 31.31 H new ATOM 236 N CYS A 16 6.633 -2.103 -10.688 1.00 3.31 N ATOM 237 CA CYS A 16 5.393 -1.853 -9.964 1.00 42.35 C ATOM 238 C CYS A 16 4.423 -3.020 -10.129 1.00 44.12 C ATOM 239 O CYS A 16 3.800 -3.463 -9.163 1.00 25.33 O ATOM 240 CB CYS A 16 4.741 -0.560 -10.459 1.00 33.01 C ATOM 241 SG CYS A 16 2.990 -0.383 -9.989 1.00 23.31 S ATOM 0 H CYS A 16 6.924 -1.341 -11.300 1.00 3.31 H new ATOM 0 HA CYS A 16 5.633 -1.749 -8.906 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.299 0.290 -10.066 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.821 -0.518 -11.545 1.00 33.01 H new ATOM 246 N ASP A 17 4.301 -3.512 -11.357 1.00 30.21 N ATOM 247 CA ASP A 17 3.408 -4.628 -11.648 1.00 74.33 C ATOM 248 C ASP A 17 3.973 -5.933 -11.096 1.00 20.44 C ATOM 249 O ASP A 17 3.228 -6.794 -10.626 1.00 54.11 O ATOM 250 CB ASP A 17 3.187 -4.752 -13.156 1.00 61.34 C ATOM 251 CG ASP A 17 2.770 -3.438 -13.790 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.166 -3.186 -14.946 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.049 -2.662 -13.127 1.00 73.12 O1- ATOM 0 H ASP A 17 4.809 -3.156 -12.167 1.00 30.21 H new ATOM 0 HA ASP A 17 2.452 -4.432 -11.163 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.105 -5.104 -13.627 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.421 -5.504 -13.348 1.00 61.34 H new ATOM 258 N ASP A 18 5.292 -6.074 -11.156 1.00 1.53 N ATOM 259 CA ASP A 18 5.957 -7.274 -10.662 1.00 43.23 C ATOM 260 C ASP A 18 5.733 -7.442 -9.163 1.00 73.15 C ATOM 261 O ASP A 18 5.324 -8.508 -8.701 1.00 70.42 O ATOM 262 CB ASP A 18 7.456 -7.213 -10.962 1.00 12.25 C ATOM 263 CG ASP A 18 8.170 -8.503 -10.608 1.00 72.42 C ATOM 264 OD1 ASP A 18 9.255 -8.431 -9.993 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.645 -9.584 -10.946 1.00 1.52 O1- ATOM 0 H ASP A 18 5.923 -5.372 -11.542 1.00 1.53 H new ATOM 0 HA ASP A 18 5.526 -8.134 -11.174 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.603 -6.998 -12.020 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.902 -6.389 -10.404 1.00 12.25 H new ATOM 270 N CYS A 19 6.002 -6.383 -8.407 1.00 74.32 N ATOM 271 CA CYS A 19 5.831 -6.413 -6.959 1.00 61.35 C ATOM 272 C CYS A 19 4.419 -6.856 -6.587 1.00 64.12 C ATOM 273 O CYS A 19 4.216 -7.542 -5.585 1.00 71.41 O ATOM 274 CB CYS A 19 6.118 -5.033 -6.362 1.00 12.25 C ATOM 275 SG CYS A 19 6.702 -5.077 -4.637 1.00 61.50 S ATOM 0 H CYS A 19 6.339 -5.493 -8.773 1.00 74.32 H new ATOM 0 HA CYS A 19 6.539 -7.134 -6.549 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.867 -4.532 -6.975 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.211 -4.431 -6.412 1.00 12.25 H new ATOM 280 N CYS A 20 3.447 -6.459 -7.401 1.00 43.21 N ATOM 281 CA CYS A 20 2.054 -6.814 -7.160 1.00 13.54 C ATOM 282 C CYS A 20 1.824 -8.305 -7.394 1.00 3.21 C ATOM 283 O CYS A 20 0.928 -8.905 -6.802 1.00 31.20 O ATOM 284 CB CYS A 20 1.133 -5.996 -8.067 1.00 71.44 C ATOM 285 SG CYS A 20 1.155 -4.206 -7.729 1.00 62.14 S ATOM 0 H CYS A 20 3.599 -5.891 -8.234 1.00 43.21 H new ATOM 0 HA CYS A 20 1.822 -6.588 -6.119 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.421 -6.162 -9.105 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.113 -6.363 -7.957 1.00 71.44 H new ATOM 290 N GLY A 21 2.641 -8.896 -8.260 1.00 71.21 N ATOM 291 CA GLY A 21 2.511 -10.310 -8.556 1.00 63.31 C ATOM 292 C GLY A 21 3.268 -10.712 -9.806 1.00 31.25 C ATOM 293 O GLY A 21 4.294 -11.387 -9.729 1.00 4.44 O ATOM 0 H GLY A 21 3.391 -8.420 -8.762 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.878 -10.891 -7.710 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.456 -10.557 -8.678 1.00 63.31 H new ATOM 297 N GLY A 22 2.761 -10.297 -10.963 1.00 45.41 N ATOM 298 CA GLY A 22 3.408 -10.629 -12.219 1.00 34.14 C ATOM 299 C GLY A 22 3.174 -9.580 -13.288 1.00 73.32 C ATOM 300 O GLY A 22 2.387 -8.654 -13.097 1.00 61.24 O ATOM 0 H GLY A 22 1.913 -9.737 -11.053 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.479 -10.741 -12.053 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.037 -11.591 -12.572 1.00 34.14 H new ATOM 304 N LYS A 23 3.862 -9.723 -14.416 1.00 3.23 N ATOM 305 CA LYS A 23 3.726 -8.781 -15.519 1.00 20.35 C ATOM 306 C LYS A 23 2.260 -8.591 -15.895 1.00 22.43 C ATOM 307 O LYS A 23 1.583 -9.539 -16.292 1.00 2.32 O ATOM 308 CB LYS A 23 4.517 -9.270 -16.735 1.00 72.33 C ATOM 309 CG LYS A 23 4.405 -8.355 -17.942 1.00 64.12 C ATOM 310 CD LYS A 23 5.104 -8.945 -19.156 1.00 52.32 C ATOM 311 CE LYS A 23 6.605 -8.707 -19.105 1.00 45.02 C ATOM 312 NZ LYS A 23 7.320 -9.819 -18.419 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.520 -10.483 -14.590 1.00 3.23 H new ATOM 0 HA LYS A 23 4.127 -7.820 -15.195 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.567 -9.367 -16.460 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.166 -10.265 -17.010 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.354 -8.184 -18.174 1.00 64.12 H new ATOM 0 HG3 LYS A 23 4.841 -7.384 -17.706 1.00 64.12 H new ATOM 0 HD2 LYS A 23 4.906 -10.016 -19.207 1.00 52.32 H new ATOM 0 HD3 LYS A 23 4.695 -8.502 -20.064 1.00 52.32 H new ATOM 0 HE2 LYS A 23 6.990 -8.598 -20.119 1.00 45.02 H new ATOM 0 HE3 LYS A 23 6.807 -7.770 -18.585 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 7.931 -9.431 -17.673 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 6.627 -10.468 -17.995 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 7.902 -10.336 -19.109 1.00 51.44 H new ATOM 326 N GLY A 24 1.777 -7.358 -15.770 1.00 4.40 N ATOM 327 CA GLY A 24 0.394 -7.066 -16.103 1.00 75.05 C ATOM 328 C GLY A 24 -0.477 -6.908 -14.872 1.00 42.01 C ATOM 329 O GLY A 24 -1.549 -6.308 -14.936 1.00 52.53 O ATOM 0 H GLY A 24 2.318 -6.557 -15.444 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.351 -6.152 -16.695 1.00 75.05 H new ATOM 0 HA3 GLY A 24 -0.004 -7.867 -16.726 1.00 75.05 H new ATOM 333 N ARG A 25 -0.016 -7.448 -13.749 1.00 15.22 N ATOM 334 CA ARG A 25 -0.762 -7.366 -12.499 1.00 10.45 C ATOM 335 C ARG A 25 -0.337 -6.143 -11.692 1.00 52.41 C ATOM 336 O ARG A 25 0.824 -6.015 -11.304 1.00 73.24 O ATOM 337 CB ARG A 25 -0.553 -8.635 -11.672 1.00 71.43 C ATOM 338 CG ARG A 25 -0.596 -9.913 -12.494 1.00 22.35 C ATOM 339 CD ARG A 25 -1.186 -11.067 -11.700 1.00 4.34 C ATOM 340 NE ARG A 25 -1.130 -12.325 -12.439 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.950 -12.627 -13.439 1.00 43.12 C ATOM 342 NH1 ARG A 25 -2.885 -11.767 -13.817 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.837 -13.793 -14.063 1.00 50.14 N ATOM 0 H ARG A 25 0.871 -7.947 -13.679 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.820 -7.269 -12.742 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.409 -8.573 -11.164 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.320 -8.685 -10.899 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.189 -9.748 -13.394 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.412 -10.172 -12.819 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.645 -11.174 -10.760 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.222 -10.841 -11.447 1.00 4.34 H new ATOM 0 HE ARG A 25 -0.422 -13.009 -12.173 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.976 -10.870 -13.339 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -3.513 -12.002 -14.585 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -1.120 -14.458 -13.775 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -2.467 -14.024 -14.831 1.00 50.14 H new ATOM 357 N GLY A 26 -1.285 -5.246 -11.441 1.00 12.23 N ATOM 358 CA GLY A 26 -0.988 -4.046 -10.681 1.00 3.25 C ATOM 359 C GLY A 26 -1.097 -2.787 -11.520 1.00 24.32 C ATOM 360 O GLY A 26 -1.215 -2.856 -12.744 1.00 11.13 O ATOM 0 H GLY A 26 -2.253 -5.329 -11.750 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.673 -3.976 -9.836 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.019 -4.119 -10.270 1.00 3.25 H new ATOM 364 N LYS A 27 -1.056 -1.634 -10.861 1.00 24.11 N ATOM 365 CA LYS A 27 -1.151 -0.354 -11.553 1.00 32.04 C ATOM 366 C LYS A 27 -0.270 0.694 -10.882 1.00 61.25 C ATOM 367 O LYS A 27 0.074 0.569 -9.705 1.00 41.23 O ATOM 368 CB LYS A 27 -2.603 0.128 -11.581 1.00 32.44 C ATOM 369 CG LYS A 27 -3.474 -0.623 -12.572 1.00 22.41 C ATOM 370 CD LYS A 27 -4.944 -0.548 -12.192 1.00 55.25 C ATOM 371 CE LYS A 27 -5.833 -1.120 -13.287 1.00 3.41 C ATOM 372 NZ LYS A 27 -6.156 -0.104 -14.326 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.958 -1.560 -9.848 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.802 -0.496 -12.576 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.030 0.025 -10.584 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.620 1.190 -11.827 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -3.334 -0.207 -13.570 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -3.161 -1.666 -12.615 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -5.109 -1.096 -11.264 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -5.220 0.490 -12.003 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -5.334 -1.970 -13.753 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -6.757 -1.495 -12.846 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -7.155 -0.195 -14.602 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -5.988 0.849 -13.944 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -5.552 -0.255 -15.159 1.00 54.24 H new ATOM 386 N CYS A 28 0.092 1.726 -11.635 1.00 33.30 N ATOM 387 CA CYS A 28 0.933 2.798 -11.112 1.00 64.20 C ATOM 388 C CYS A 28 0.137 4.091 -10.966 1.00 13.13 C ATOM 389 O CYS A 28 -0.219 4.729 -11.957 1.00 62.20 O ATOM 390 CB CYS A 28 2.134 3.026 -12.032 1.00 65.11 C ATOM 391 SG CYS A 28 3.390 4.155 -11.349 1.00 14.21 S ATOM 0 H CYS A 28 -0.183 1.844 -12.610 1.00 33.30 H new ATOM 0 HA CYS A 28 1.290 2.499 -10.127 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.602 2.065 -12.245 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.780 3.426 -12.982 1.00 65.11 H new ATOM 396 N TYR A 29 -0.137 4.473 -9.723 1.00 12.13 N ATOM 397 CA TYR A 29 -0.891 5.689 -9.445 1.00 54.10 C ATOM 398 C TYR A 29 -0.177 6.549 -8.408 1.00 74.01 C ATOM 399 O TYR A 29 -0.155 6.221 -7.222 1.00 21.41 O ATOM 400 CB TYR A 29 -2.298 5.340 -8.954 1.00 42.54 C ATOM 401 CG TYR A 29 -3.136 4.618 -9.984 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.620 3.338 -9.741 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.448 5.215 -11.199 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.387 2.674 -10.680 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.214 4.560 -12.143 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.681 3.289 -11.878 1.00 13.41 C ATOM 407 OH TYR A 29 -5.446 2.632 -12.815 1.00 30.43 O ATOM 0 H TYR A 29 0.152 3.957 -8.892 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.967 6.259 -10.371 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.219 4.719 -8.062 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.809 6.257 -8.660 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.393 2.854 -8.803 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.085 6.210 -11.409 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.754 1.679 -10.476 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.446 5.039 -13.083 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.562 3.204 -13.602 1.00 30.43 H new ATOM 417 N GLY A 30 0.407 7.653 -8.864 1.00 73.23 N ATOM 418 CA GLY A 30 1.114 8.544 -7.963 1.00 75.55 C ATOM 419 C GLY A 30 2.525 8.074 -7.672 1.00 55.41 C ATOM 420 O GLY A 30 3.099 7.268 -8.405 1.00 44.54 O ATOM 0 H GLY A 30 0.403 7.946 -9.841 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.150 9.543 -8.398 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.561 8.624 -7.027 1.00 75.55 H new ATOM 424 N PRO A 31 3.109 8.583 -6.576 1.00 73.33 N ATOM 425 CA PRO A 31 4.469 8.225 -6.164 1.00 43.14 C ATOM 426 C PRO A 31 4.564 6.787 -5.665 1.00 12.34 C ATOM 427 O PRO A 31 5.649 6.210 -5.612 1.00 71.01 O ATOM 428 CB PRO A 31 4.766 9.205 -5.028 1.00 11.54 C ATOM 429 CG PRO A 31 3.428 9.572 -4.484 1.00 21.14 C ATOM 430 CD PRO A 31 2.485 9.547 -5.655 1.00 72.01 C ATOM 0 HA PRO A 31 5.174 8.286 -6.993 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.392 8.746 -4.263 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.300 10.083 -5.392 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.113 8.868 -3.714 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.452 10.559 -4.023 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.485 9.230 -5.359 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.385 10.532 -6.111 1.00 72.01 H new ATOM 438 N GLN A 32 3.421 6.215 -5.302 1.00 24.42 N ATOM 439 CA GLN A 32 3.377 4.844 -4.807 1.00 72.22 C ATOM 440 C GLN A 32 2.661 3.931 -5.797 1.00 34.31 C ATOM 441 O GLN A 32 1.766 4.364 -6.523 1.00 54.23 O ATOM 442 CB GLN A 32 2.675 4.792 -3.449 1.00 24.33 C ATOM 443 CG GLN A 32 3.395 5.573 -2.362 1.00 54.33 C ATOM 444 CD GLN A 32 2.573 5.705 -1.095 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.364 5.470 -1.099 1.00 63.11 O ATOM 446 NE2 GLN A 32 3.225 6.080 -0.002 1.00 54.22 N ATOM 0 H GLN A 32 2.513 6.679 -5.341 1.00 24.42 H new ATOM 0 HA GLN A 32 4.402 4.493 -4.692 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.664 5.184 -3.557 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.582 3.752 -3.137 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.338 5.078 -2.129 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.641 6.567 -2.736 1.00 54.33 H new ATOM 0 HE21 GLN A 32 4.227 6.264 -0.044 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.724 6.184 0.880 1.00 54.22 H new ATOM 455 N CYS A 33 3.063 2.664 -5.823 1.00 31.22 N ATOM 456 CA CYS A 33 2.461 1.688 -6.725 1.00 4.23 C ATOM 457 C CYS A 33 1.245 1.030 -6.080 1.00 42.43 C ATOM 458 O CYS A 33 1.339 0.453 -4.997 1.00 3.41 O ATOM 459 CB CYS A 33 3.487 0.622 -7.113 1.00 45.11 C ATOM 460 SG CYS A 33 2.788 -0.775 -8.050 1.00 44.02 S ATOM 0 H CYS A 33 3.803 2.289 -5.230 1.00 31.22 H new ATOM 0 HA CYS A 33 2.134 2.212 -7.623 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.272 1.088 -7.708 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.958 0.239 -6.207 1.00 45.11 H new ATOM 465 N LEU A 34 0.104 1.121 -6.754 1.00 13.22 N ATOM 466 CA LEU A 34 -1.133 0.534 -6.249 1.00 63.23 C ATOM 467 C LEU A 34 -1.538 -0.680 -7.078 1.00 51.42 C ATOM 468 O LEU A 34 -1.759 -0.575 -8.285 1.00 24.01 O ATOM 469 CB LEU A 34 -2.256 1.572 -6.261 1.00 32.10 C ATOM 470 CG LEU A 34 -1.883 2.970 -5.766 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.113 3.863 -5.710 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.216 2.892 -4.400 1.00 70.22 C ATOM 0 H LEU A 34 0.009 1.596 -7.652 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.959 0.209 -5.223 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.633 1.658 -7.280 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.076 1.198 -5.648 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.174 3.406 -6.470 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.828 4.853 -5.356 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.548 3.945 -6.706 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.846 3.431 -5.028 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -0.957 3.896 -4.063 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -1.901 2.435 -3.686 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.311 2.289 -4.471 1.00 70.22 H new ATOM 484 N CYS A 35 -1.636 -1.832 -6.423 1.00 55.40 N ATOM 485 CA CYS A 35 -2.017 -3.067 -7.099 1.00 1.13 C ATOM 486 C CYS A 35 -3.532 -3.165 -7.238 1.00 11.13 C ATOM 487 O CYS A 35 -4.278 -2.615 -6.426 1.00 45.25 O ATOM 488 CB CYS A 35 -1.484 -4.278 -6.331 1.00 3.52 C ATOM 489 SG CYS A 35 0.277 -4.154 -5.876 1.00 24.35 S ATOM 0 H CYS A 35 -1.457 -1.936 -5.424 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.579 -3.057 -8.097 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.074 -4.408 -5.424 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.630 -5.172 -6.937 1.00 3.52 H new ATOM 494 N ARG A 36 -3.982 -3.870 -8.271 1.00 44.14 N ATOM 495 CA ARG A 36 -5.410 -4.041 -8.516 1.00 13.02 C ATOM 496 C ARG A 36 -5.866 -5.441 -8.120 1.00 4.24 C ATOM 497 O ARG A 36 -6.932 -5.613 -7.527 1.00 54.12 O ATOM 498 CB ARG A 36 -5.728 -3.788 -9.991 1.00 3.14 C ATOM 499 CG ARG A 36 -4.942 -4.673 -10.944 1.00 65.30 C ATOM 500 CD ARG A 36 -5.600 -4.739 -12.314 1.00 44.00 C ATOM 501 NE ARG A 36 -6.724 -5.671 -12.336 1.00 13.52 N ATOM 502 CZ ARG A 36 -6.585 -6.990 -12.400 1.00 42.43 C ATOM 503 NH1 ARG A 36 -5.375 -7.530 -12.447 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -7.658 -7.772 -12.415 1.00 4.52 N ATOM 0 H ARG A 36 -3.379 -4.332 -8.952 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.948 -3.316 -7.905 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.794 -3.947 -10.157 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -5.521 -2.744 -10.225 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -3.927 -4.289 -11.045 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.863 -5.677 -10.528 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -5.947 -3.745 -12.598 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -4.862 -5.043 -13.056 1.00 44.00 H new ATOM 0 HE ARG A 36 -7.668 -5.287 -12.300 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -4.549 -6.932 -12.434 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -5.270 -8.543 -12.496 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -8.590 -7.360 -12.377 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -7.550 -8.785 -12.464 1.00 4.52 H new