USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=7 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 -140:sc= -2.1 (180deg=-1.77) USER MOD Set 1.2: A 12 MET CE :methyl -149:sc= -2.83 (180deg=-2.89!) 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 Single : A 1 MET CE :methyl -152:sc= -0.129 (180deg=-0.759) USER MOD Single : A 1 MET N :NH3+ 167:sc= 0 (180deg=-0.201) 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+ 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 165:sc= -0.733 USER MOD Single : A 32 GLN : amide:sc= -0.604 K(o=-0.6,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.107 -0.435 -0.282 1.00 61.14 N ATOM 2 CA MET A 1 2.108 -0.133 -1.298 1.00 54.30 C ATOM 3 C MET A 1 3.234 -1.161 -1.275 1.00 10.41 C ATOM 4 O MET A 1 3.963 -1.278 -0.290 1.00 3.43 O ATOM 5 CB MET A 1 2.678 1.270 -1.082 1.00 20.22 C ATOM 6 CG MET A 1 3.043 1.561 0.364 1.00 1.40 C ATOM 7 SD MET A 1 4.364 2.781 0.516 1.00 51.55 S ATOM 8 CE MET A 1 5.744 1.871 -0.175 1.00 35.22 C ATOM 0 H1 MET A 1 0.474 0.382 -0.164 1.00 61.14 H new ATOM 0 H2 MET A 1 0.552 -1.263 -0.577 1.00 61.14 H new ATOM 0 H3 MET A 1 1.580 -0.639 0.621 1.00 61.14 H new ATOM 0 HA MET A 1 1.623 -0.174 -2.273 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.565 1.393 -1.704 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.948 2.006 -1.419 1.00 20.22 H new ATOM 0 HG2 MET A 1 2.160 1.920 0.892 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.351 0.635 0.850 1.00 1.40 H new ATOM 0 HE1 MET A 1 6.674 2.228 0.268 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.624 0.809 0.040 1.00 35.22 H new ATOM 0 HE3 MET A 1 5.775 2.021 -1.254 1.00 35.22 H new ATOM 18 N CYS A 2 3.372 -1.906 -2.367 1.00 65.22 N ATOM 19 CA CYS A 2 4.409 -2.926 -2.472 1.00 20.05 C ATOM 20 C CYS A 2 5.767 -2.292 -2.762 1.00 4.54 C ATOM 21 O CYS A 2 6.797 -2.758 -2.276 1.00 4.35 O ATOM 22 CB CYS A 2 4.056 -3.929 -3.572 1.00 63.23 C ATOM 23 SG CYS A 2 5.069 -5.444 -3.547 1.00 13.21 S ATOM 0 H CYS A 2 2.778 -1.822 -3.192 1.00 65.22 H new ATOM 0 HA CYS A 2 4.469 -3.449 -1.518 1.00 20.05 H new ATOM 0 HB2 CYS A 2 3.006 -4.205 -3.475 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.170 -3.444 -4.542 1.00 63.23 H new ATOM 28 N MET A 3 5.759 -1.228 -3.557 1.00 45.01 N ATOM 29 CA MET A 3 6.990 -0.529 -3.911 1.00 52.23 C ATOM 30 C MET A 3 6.689 0.867 -4.447 1.00 23.10 C ATOM 31 O MET A 3 5.608 1.136 -4.972 1.00 20.11 O ATOM 32 CB MET A 3 7.774 -1.330 -4.954 1.00 74.12 C ATOM 33 CG MET A 3 7.218 -1.201 -6.363 1.00 63.41 C ATOM 34 SD MET A 3 8.177 -2.130 -7.575 1.00 2.44 S ATOM 35 CE MET A 3 9.813 -1.449 -7.306 1.00 45.55 C ATOM 0 H MET A 3 4.915 -0.830 -3.969 1.00 45.01 H new ATOM 0 HA MET A 3 7.594 -0.430 -3.009 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.812 -0.998 -4.950 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.775 -2.382 -4.667 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.186 -1.552 -6.376 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.201 -0.149 -6.648 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.313 -1.315 -8.265 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.728 -0.486 -6.803 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.394 -2.132 -6.686 1.00 45.55 H new ATOM 45 N PRO A 4 7.664 1.778 -4.310 1.00 22.41 N ATOM 46 CA PRO A 4 7.526 3.161 -4.774 1.00 23.31 C ATOM 47 C PRO A 4 7.509 3.263 -6.296 1.00 1.05 C ATOM 48 O PRO A 4 8.391 2.735 -6.973 1.00 42.21 O ATOM 49 CB PRO A 4 8.768 3.851 -4.205 1.00 25.11 C ATOM 50 CG PRO A 4 9.766 2.758 -4.039 1.00 51.45 C ATOM 51 CD PRO A 4 8.977 1.526 -3.693 1.00 11.41 C ATOM 0 HA PRO A 4 6.587 3.609 -4.449 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.136 4.624 -4.880 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.550 4.336 -3.254 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.339 2.610 -4.955 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.480 2.998 -3.251 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.443 0.625 -4.093 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.895 1.391 -2.615 1.00 11.41 H new ATOM 59 N CYS A 5 6.500 3.946 -6.826 1.00 4.23 N ATOM 60 CA CYS A 5 6.368 4.118 -8.267 1.00 74.20 C ATOM 61 C CYS A 5 6.809 5.516 -8.691 1.00 64.10 C ATOM 62 O CYS A 5 7.014 6.394 -7.853 1.00 15.51 O ATOM 63 CB CYS A 5 4.920 3.875 -8.701 1.00 42.42 C ATOM 64 SG CYS A 5 4.757 3.038 -10.310 1.00 30.21 S ATOM 0 H CYS A 5 5.762 4.389 -6.279 1.00 4.23 H new ATOM 0 HA CYS A 5 7.014 3.388 -8.755 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.419 3.277 -7.940 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.400 4.832 -8.747 1.00 42.42 H new ATOM 69 N PHE A 6 6.953 5.715 -9.998 1.00 61.31 N ATOM 70 CA PHE A 6 7.370 7.005 -10.533 1.00 11.13 C ATOM 71 C PHE A 6 6.696 7.282 -11.873 1.00 22.31 C ATOM 72 O PHE A 6 6.893 6.550 -12.845 1.00 51.14 O ATOM 73 CB PHE A 6 8.892 7.045 -10.698 1.00 13.01 C ATOM 74 CG PHE A 6 9.631 7.187 -9.398 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.105 8.422 -8.986 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.853 6.085 -8.588 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.787 8.555 -7.792 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.533 6.211 -7.392 1.00 22.35 C ATOM 79 CZ PHE A 6 11.000 7.448 -6.993 1.00 34.35 C ATOM 0 H PHE A 6 6.787 4.999 -10.705 1.00 61.31 H new ATOM 0 HA PHE A 6 7.067 7.778 -9.827 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.220 6.132 -11.196 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.157 7.877 -11.351 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.939 9.291 -9.606 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.490 5.115 -8.895 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.153 9.523 -7.483 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.699 5.344 -6.770 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.531 7.550 -6.058 1.00 34.35 H new ATOM 89 N THR A 7 5.898 8.344 -11.919 1.00 52.30 N ATOM 90 CA THR A 7 5.191 8.718 -13.139 1.00 12.52 C ATOM 91 C THR A 7 6.168 9.110 -14.241 1.00 73.14 C ATOM 92 O THR A 7 5.938 8.829 -15.418 1.00 53.32 O ATOM 93 CB THR A 7 4.221 9.887 -12.889 1.00 60.31 C ATOM 94 OG1 THR A 7 3.510 10.199 -14.092 1.00 62.32 O ATOM 95 CG2 THR A 7 4.969 11.118 -12.403 1.00 21.32 C ATOM 0 H THR A 7 5.725 8.961 -11.125 1.00 52.30 H new ATOM 0 HA THR A 7 4.621 7.844 -13.456 1.00 12.52 H new ATOM 0 HB THR A 7 3.514 9.584 -12.117 1.00 60.31 H new ATOM 0 HG1 THR A 7 2.894 10.943 -13.924 1.00 62.32 H new ATOM 0 HG21 THR A 7 4.262 11.930 -12.234 1.00 21.32 H new ATOM 0 HG22 THR A 7 5.485 10.886 -11.471 1.00 21.32 H new ATOM 0 HG23 THR A 7 5.697 11.422 -13.155 1.00 21.32 H new ATOM 103 N THR A 8 7.261 9.760 -13.854 1.00 1.00 N ATOM 104 CA THR A 8 8.273 10.192 -14.810 1.00 60.33 C ATOM 105 C THR A 8 9.069 9.005 -15.341 1.00 53.42 C ATOM 106 O THR A 8 9.666 9.076 -16.416 1.00 64.45 O ATOM 107 CB THR A 8 9.246 11.207 -14.180 1.00 54.50 C ATOM 108 OG1 THR A 8 10.154 11.696 -15.173 1.00 44.03 O ATOM 109 CG2 THR A 8 10.026 10.571 -13.039 1.00 4.11 C ATOM 0 H THR A 8 7.468 9.999 -12.884 1.00 1.00 H new ATOM 0 HA THR A 8 7.745 10.671 -15.634 1.00 60.33 H new ATOM 0 HB THR A 8 8.664 12.038 -13.782 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.768 12.342 -14.765 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.707 11.306 -12.609 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.333 10.227 -12.272 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.598 9.724 -13.417 1.00 4.11 H new ATOM 117 N ASP A 9 9.073 7.915 -14.582 1.00 21.34 N ATOM 118 CA ASP A 9 9.795 6.710 -14.978 1.00 12.04 C ATOM 119 C ASP A 9 8.913 5.803 -15.828 1.00 61.42 C ATOM 120 O ASP A 9 7.762 5.534 -15.480 1.00 12.44 O ATOM 121 CB ASP A 9 10.284 5.954 -13.741 1.00 52.22 C ATOM 122 CG ASP A 9 11.276 6.759 -12.924 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.827 6.208 -11.949 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.501 7.939 -13.262 1.00 44.10 O1- ATOM 0 H ASP A 9 8.585 7.840 -13.689 1.00 21.34 H new ATOM 0 HA ASP A 9 10.656 7.011 -15.575 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.429 5.694 -13.116 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.748 5.018 -14.051 1.00 52.22 H new ATOM 129 N HIS A 10 9.459 5.333 -16.947 1.00 43.01 N ATOM 130 CA HIS A 10 8.721 4.457 -17.848 1.00 62.24 C ATOM 131 C HIS A 10 9.006 2.991 -17.533 1.00 53.43 C ATOM 132 O HIS A 10 8.124 2.141 -17.644 1.00 31.54 O ATOM 133 CB HIS A 10 9.087 4.759 -19.301 1.00 31.21 C ATOM 134 CG HIS A 10 8.923 6.201 -19.672 1.00 13.22 C ATOM 135 ND1 HIS A 10 7.812 6.944 -19.332 1.00 61.15 N ATOM 136 CD2 HIS A 10 9.738 7.037 -20.357 1.00 41.34 C ATOM 137 CE1 HIS A 10 7.950 8.175 -19.792 1.00 72.53 C ATOM 138 NE2 HIS A 10 9.111 8.257 -20.418 1.00 64.11 N ATOM 0 H HIS A 10 10.410 5.545 -17.250 1.00 43.01 H new ATOM 0 HA HIS A 10 7.656 4.642 -17.704 1.00 62.24 H new ATOM 0 HB2 HIS A 10 10.121 4.463 -19.476 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.466 4.150 -19.958 1.00 31.21 H new ATOM 0 HD2 HIS A 10 10.702 6.790 -20.777 1.00 41.34 H new ATOM 0 HE1 HIS A 10 7.236 8.977 -19.676 1.00 72.53 H new ATOM 0 HE2 HIS A 10 9.481 9.091 -20.873 1.00 64.11 H new ATOM 146 N GLN A 11 10.244 2.704 -17.144 1.00 53.33 N ATOM 147 CA GLN A 11 10.645 1.341 -16.816 1.00 74.14 C ATOM 148 C GLN A 11 10.223 0.977 -15.396 1.00 32.21 C ATOM 149 O GLN A 11 10.215 -0.196 -15.022 1.00 21.34 O ATOM 150 CB GLN A 11 12.159 1.182 -16.968 1.00 43.54 C ATOM 151 CG GLN A 11 12.961 2.175 -16.145 1.00 43.54 C ATOM 152 CD GLN A 11 14.428 1.805 -16.049 1.00 64.12 C ATOM 153 OE1 GLN A 11 15.097 1.606 -17.064 1.00 53.20 O ATOM 154 NE2 GLN A 11 14.937 1.710 -14.827 1.00 34.11 N ATOM 0 H GLN A 11 10.986 3.397 -17.048 1.00 53.33 H new ATOM 0 HA GLN A 11 10.145 0.664 -17.509 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.441 0.170 -16.676 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.424 1.296 -18.019 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.869 3.166 -16.588 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.539 2.234 -15.142 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.346 1.883 -14.014 1.00 34.11 H new ATOM 0 HE22 GLN A 11 15.919 1.464 -14.701 1.00 34.11 H new ATOM 163 N MET A 12 9.874 1.989 -14.609 1.00 45.43 N ATOM 164 CA MET A 12 9.452 1.774 -13.230 1.00 41.10 C ATOM 165 C MET A 12 8.140 0.999 -13.179 1.00 14.12 C ATOM 166 O MET A 12 7.948 0.140 -12.319 1.00 20.41 O ATOM 167 CB MET A 12 9.295 3.114 -12.507 1.00 13.42 C ATOM 168 CG MET A 12 8.888 2.974 -11.049 1.00 3.42 C ATOM 169 SD MET A 12 10.293 2.658 -9.965 1.00 34.23 S ATOM 170 CE MET A 12 9.713 1.217 -9.072 1.00 44.15 C ATOM 0 H MET A 12 9.875 2.966 -14.902 1.00 45.43 H new ATOM 0 HA MET A 12 10.221 1.187 -12.728 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.237 3.660 -12.562 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.549 3.713 -13.028 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.383 3.885 -10.727 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.169 2.160 -10.953 1.00 3.42 H new ATOM 0 HE1 MET A 12 10.135 1.217 -8.067 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.625 1.242 -9.008 1.00 44.15 H new ATOM 0 HE3 MET A 12 10.025 0.314 -9.596 1.00 44.15 H new ATOM 180 N ALA A 13 7.238 1.308 -14.104 1.00 20.32 N ATOM 181 CA ALA A 13 5.944 0.639 -14.165 1.00 61.02 C ATOM 182 C ALA A 13 6.111 -0.877 -14.180 1.00 65.44 C ATOM 183 O ALA A 13 5.301 -1.605 -13.605 1.00 61.00 O ATOM 184 CB ALA A 13 5.169 1.099 -15.391 1.00 41.50 C ATOM 0 H ALA A 13 7.379 2.018 -14.822 1.00 20.32 H new ATOM 0 HA ALA A 13 5.381 0.908 -13.271 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.205 0.591 -15.424 1.00 41.50 H new ATOM 0 HB2 ALA A 13 5.010 2.176 -15.338 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.736 0.860 -16.291 1.00 41.50 H new ATOM 190 N ARG A 14 7.165 -1.346 -14.839 1.00 61.42 N ATOM 191 CA ARG A 14 7.436 -2.775 -14.930 1.00 4.12 C ATOM 192 C ARG A 14 7.524 -3.400 -13.540 1.00 73.12 C ATOM 193 O ARG A 14 6.808 -4.353 -13.229 1.00 51.32 O ATOM 194 CB ARG A 14 8.737 -3.022 -15.695 1.00 70.30 C ATOM 195 CG ARG A 14 8.538 -3.742 -17.019 1.00 3.53 C ATOM 196 CD ARG A 14 9.555 -3.292 -18.055 1.00 31.05 C ATOM 197 NE ARG A 14 10.544 -4.330 -18.337 1.00 71.02 N ATOM 198 CZ ARG A 14 10.319 -5.358 -19.146 1.00 73.14 C ATOM 199 NH1 ARG A 14 9.146 -5.486 -19.751 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 11.269 -6.262 -19.352 1.00 43.21 N ATOM 0 H ARG A 14 7.846 -0.757 -15.318 1.00 61.42 H new ATOM 0 HA ARG A 14 6.612 -3.242 -15.469 1.00 4.12 H new ATOM 0 HB2 ARG A 14 9.226 -2.066 -15.881 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.410 -3.608 -15.070 1.00 70.30 H new ATOM 0 HG2 ARG A 14 8.624 -4.818 -16.866 1.00 3.53 H new ATOM 0 HG3 ARG A 14 7.531 -3.552 -17.390 1.00 3.53 H new ATOM 0 HD2 ARG A 14 9.039 -3.023 -18.977 1.00 31.05 H new ATOM 0 HD3 ARG A 14 10.062 -2.395 -17.700 1.00 31.05 H new ATOM 0 HE ARG A 14 11.457 -4.261 -17.888 1.00 71.02 H new ATOM 0 HH11 ARG A 14 8.414 -4.793 -19.595 1.00 12.21 H new ATOM 0 HH12 ARG A 14 8.976 -6.277 -20.372 1.00 12.21 H new ATOM 0 HH21 ARG A 14 12.173 -6.167 -18.888 1.00 43.21 H new ATOM 0 HH22 ARG A 14 11.095 -7.052 -19.974 1.00 43.21 H new ATOM 214 N LYS A 15 8.407 -2.859 -12.708 1.00 53.05 N ATOM 215 CA LYS A 15 8.590 -3.361 -11.351 1.00 32.42 C ATOM 216 C LYS A 15 7.304 -3.225 -10.543 1.00 33.31 C ATOM 217 O LYS A 15 6.934 -4.126 -9.789 1.00 53.12 O ATOM 218 CB LYS A 15 9.725 -2.609 -10.655 1.00 1.14 C ATOM 219 CG LYS A 15 11.063 -2.732 -11.364 1.00 62.52 C ATOM 220 CD LYS A 15 12.059 -1.703 -10.858 1.00 62.43 C ATOM 221 CE LYS A 15 11.946 -0.394 -11.625 1.00 42.23 C ATOM 222 NZ LYS A 15 13.282 0.131 -12.025 1.00 31.31 N1+ ATOM 0 H LYS A 15 9.008 -2.071 -12.950 1.00 53.05 H new ATOM 0 HA LYS A 15 8.849 -4.418 -11.413 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.459 -1.555 -10.581 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.827 -2.985 -9.637 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.465 -3.734 -11.213 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.920 -2.604 -12.437 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.888 -1.520 -9.797 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.071 -2.096 -10.954 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.334 -0.546 -12.514 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.435 0.345 -11.009 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.163 1.024 -12.545 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.857 0.300 -11.175 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.760 -0.563 -12.634 1.00 31.31 H new ATOM 236 N CYS A 16 6.625 -2.095 -10.705 1.00 3.31 N ATOM 237 CA CYS A 16 5.379 -1.841 -9.992 1.00 42.35 C ATOM 238 C CYS A 16 4.415 -3.013 -10.147 1.00 44.12 C ATOM 239 O CYS A 16 3.812 -3.468 -9.174 1.00 25.33 O ATOM 240 CB CYS A 16 4.725 -0.557 -10.507 1.00 33.01 C ATOM 241 SG CYS A 16 2.978 -0.369 -10.026 1.00 23.31 S ATOM 0 H CYS A 16 6.917 -1.339 -11.325 1.00 3.31 H new ATOM 0 HA CYS A 16 5.613 -1.723 -8.934 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.288 0.299 -10.135 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.796 -0.537 -11.595 1.00 33.01 H new ATOM 246 N ASP A 17 4.275 -3.498 -11.376 1.00 30.21 N ATOM 247 CA ASP A 17 3.385 -4.619 -11.658 1.00 74.33 C ATOM 248 C ASP A 17 3.959 -5.921 -11.109 1.00 20.44 C ATOM 249 O ASP A 17 3.223 -6.777 -10.616 1.00 54.11 O ATOM 250 CB ASP A 17 3.152 -4.746 -13.165 1.00 61.34 C ATOM 251 CG ASP A 17 2.735 -3.434 -13.798 1.00 41.41 C ATOM 252 OD1 ASP A 17 2.811 -3.324 -15.040 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.332 -2.516 -13.053 1.00 73.12 O1- ATOM 0 H ASP A 17 4.766 -3.133 -12.192 1.00 30.21 H new ATOM 0 HA ASP A 17 2.432 -4.427 -11.165 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.065 -5.102 -13.642 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.382 -5.496 -13.349 1.00 61.34 H new ATOM 258 N ASP A 18 5.277 -6.064 -11.198 1.00 1.53 N ATOM 259 CA ASP A 18 5.951 -7.262 -10.709 1.00 43.23 C ATOM 260 C ASP A 18 5.734 -7.434 -9.209 1.00 73.15 C ATOM 261 O ASP A 18 5.326 -8.501 -8.748 1.00 70.42 O ATOM 262 CB ASP A 18 7.447 -7.193 -11.016 1.00 12.25 C ATOM 263 CG ASP A 18 8.136 -8.532 -10.841 1.00 72.42 C ATOM 264 OD1 ASP A 18 8.636 -8.801 -9.729 1.00 72.02 O ATOM 265 OD2 ASP A 18 8.178 -9.309 -11.818 1.00 1.52 O1- ATOM 0 H ASP A 18 5.900 -5.366 -11.604 1.00 1.53 H new ATOM 0 HA ASP A 18 5.523 -8.124 -11.221 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.589 -6.845 -12.039 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.916 -6.458 -10.362 1.00 12.25 H new ATOM 270 N CYS A 19 6.009 -6.378 -8.451 1.00 74.32 N ATOM 271 CA CYS A 19 5.846 -6.411 -7.003 1.00 61.35 C ATOM 272 C CYS A 19 4.437 -6.858 -6.624 1.00 64.12 C ATOM 273 O CYS A 19 4.242 -7.564 -5.635 1.00 71.41 O ATOM 274 CB CYS A 19 6.135 -5.032 -6.404 1.00 12.25 C ATOM 275 SG CYS A 19 6.690 -5.076 -4.671 1.00 61.50 S ATOM 0 H CYS A 19 6.346 -5.487 -8.816 1.00 74.32 H new ATOM 0 HA CYS A 19 6.557 -7.131 -6.599 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.898 -4.539 -7.006 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.234 -4.423 -6.470 1.00 12.25 H new ATOM 280 N CYS A 20 3.457 -6.440 -7.419 1.00 43.21 N ATOM 281 CA CYS A 20 2.066 -6.796 -7.169 1.00 13.54 C ATOM 282 C CYS A 20 1.839 -8.289 -7.385 1.00 3.21 C ATOM 283 O CYS A 20 0.945 -8.884 -6.784 1.00 31.20 O ATOM 284 CB CYS A 20 1.139 -5.989 -8.082 1.00 71.44 C ATOM 285 SG CYS A 20 1.154 -4.196 -7.760 1.00 62.14 S ATOM 0 H CYS A 20 3.601 -5.854 -8.242 1.00 43.21 H new ATOM 0 HA CYS A 20 1.837 -6.559 -6.130 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.426 -6.163 -9.119 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.120 -6.359 -7.967 1.00 71.44 H new ATOM 290 N GLY A 21 2.655 -8.888 -8.246 1.00 71.21 N ATOM 291 CA GLY A 21 2.527 -10.306 -8.526 1.00 63.31 C ATOM 292 C GLY A 21 3.297 -10.724 -9.763 1.00 31.25 C ATOM 293 O GLY A 21 4.289 -11.447 -9.671 1.00 4.44 O ATOM 0 H GLY A 21 3.403 -8.417 -8.755 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.885 -10.876 -7.669 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.474 -10.554 -8.656 1.00 63.31 H new ATOM 297 N GLY A 22 2.839 -10.269 -10.926 1.00 45.41 N ATOM 298 CA GLY A 22 3.502 -10.613 -12.169 1.00 34.14 C ATOM 299 C GLY A 22 3.384 -9.517 -13.211 1.00 73.32 C ATOM 300 O GLY A 22 2.955 -8.404 -12.907 1.00 61.24 O ATOM 0 H GLY A 22 2.021 -9.669 -11.028 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.556 -10.812 -11.973 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.072 -11.534 -12.564 1.00 34.14 H new ATOM 304 N LYS A 23 3.767 -9.832 -14.445 1.00 3.23 N ATOM 305 CA LYS A 23 3.702 -8.867 -15.535 1.00 20.35 C ATOM 306 C LYS A 23 2.255 -8.575 -15.919 1.00 22.43 C ATOM 307 O LYS A 23 1.532 -9.462 -16.371 1.00 2.32 O ATOM 308 CB LYS A 23 4.468 -9.390 -16.752 1.00 72.33 C ATOM 309 CG LYS A 23 4.864 -8.303 -17.736 1.00 64.12 C ATOM 310 CD LYS A 23 5.496 -8.886 -18.989 1.00 52.32 C ATOM 311 CE LYS A 23 6.938 -9.301 -18.744 1.00 45.02 C ATOM 312 NZ LYS A 23 7.393 -10.329 -19.720 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.125 -10.748 -14.714 1.00 3.23 H new ATOM 0 HA LYS A 23 4.162 -7.940 -15.194 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.366 -9.905 -16.411 1.00 72.33 H new ATOM 0 HB3 LYS A 23 3.854 -10.128 -17.267 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.984 -7.720 -18.009 1.00 64.12 H new ATOM 0 HG3 LYS A 23 5.565 -7.618 -17.259 1.00 64.12 H new ATOM 0 HD2 LYS A 23 4.919 -9.749 -19.321 1.00 52.32 H new ATOM 0 HD3 LYS A 23 5.459 -8.150 -19.792 1.00 52.32 H new ATOM 0 HE2 LYS A 23 7.584 -8.426 -18.811 1.00 45.02 H new ATOM 0 HE3 LYS A 23 7.036 -9.693 -17.732 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 8.381 -10.585 -19.519 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 6.793 -11.174 -19.639 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 7.324 -9.947 -20.685 1.00 51.44 H new ATOM 326 N GLY A 24 1.839 -7.325 -15.738 1.00 4.40 N ATOM 327 CA GLY A 24 0.480 -6.940 -16.072 1.00 75.05 C ATOM 328 C GLY A 24 -0.402 -6.806 -14.846 1.00 42.01 C ATOM 329 O GLY A 24 -1.440 -6.145 -14.890 1.00 52.53 O ATOM 0 H GLY A 24 2.419 -6.573 -15.366 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.496 -5.992 -16.610 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.051 -7.682 -16.746 1.00 75.05 H new ATOM 333 N ARG A 25 0.010 -7.435 -13.750 1.00 15.22 N ATOM 334 CA ARG A 25 -0.752 -7.385 -12.509 1.00 10.45 C ATOM 335 C ARG A 25 -0.373 -6.157 -11.687 1.00 52.41 C ATOM 336 O ARG A 25 0.783 -5.988 -11.300 1.00 73.24 O ATOM 337 CB ARG A 25 -0.515 -8.654 -11.687 1.00 71.43 C ATOM 338 CG ARG A 25 -0.527 -9.927 -12.518 1.00 22.35 C ATOM 339 CD ARG A 25 -1.068 -11.105 -11.723 1.00 4.34 C ATOM 340 NE ARG A 25 -1.994 -11.916 -12.508 1.00 25.31 N ATOM 341 CZ ARG A 25 -3.241 -11.549 -12.785 1.00 43.12 C ATOM 342 NH1 ARG A 25 -3.707 -10.389 -12.341 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -4.023 -12.342 -13.505 1.00 50.14 N ATOM 0 H ARG A 25 0.867 -7.985 -13.697 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.809 -7.318 -12.765 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.444 -8.572 -11.176 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.282 -8.726 -10.916 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.138 -9.776 -13.408 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.484 -10.150 -12.859 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.238 -11.726 -11.386 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -1.575 -10.738 -10.830 1.00 4.34 H new ATOM 0 HE ARG A 25 -1.666 -12.814 -12.864 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -3.108 -9.777 -11.786 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -4.664 -10.109 -12.554 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -3.668 -13.235 -13.847 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -4.980 -12.059 -13.717 1.00 50.14 H new ATOM 357 N GLY A 26 -1.356 -5.300 -11.425 1.00 12.23 N ATOM 358 CA GLY A 26 -1.104 -4.097 -10.651 1.00 3.25 C ATOM 359 C GLY A 26 -1.259 -2.835 -11.476 1.00 24.32 C ATOM 360 O GLY A 26 -1.620 -2.892 -12.650 1.00 11.13 O ATOM 0 H GLY A 26 -2.321 -5.417 -11.734 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.791 -4.062 -9.806 1.00 3.25 H new ATOM 0 HA3 GLY A 26 -0.095 -4.137 -10.240 1.00 3.25 H new ATOM 364 N LYS A 27 -0.985 -1.691 -10.858 1.00 24.11 N ATOM 365 CA LYS A 27 -1.096 -0.407 -11.542 1.00 32.04 C ATOM 366 C LYS A 27 -0.234 0.650 -10.858 1.00 61.25 C ATOM 367 O LYS A 27 0.057 0.552 -9.666 1.00 41.23 O ATOM 368 CB LYS A 27 -2.556 0.053 -11.574 1.00 32.44 C ATOM 369 CG LYS A 27 -3.160 0.063 -12.967 1.00 22.41 C ATOM 370 CD LYS A 27 -2.697 1.269 -13.767 1.00 55.25 C ATOM 371 CE LYS A 27 -1.581 0.904 -14.733 1.00 3.41 C ATOM 372 NZ LYS A 27 -1.331 1.984 -15.727 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.685 -1.626 -9.885 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.740 -0.536 -12.564 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.149 -0.602 -10.935 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.622 1.056 -11.151 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.882 -0.851 -13.492 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -4.247 0.070 -12.893 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -3.539 1.683 -14.322 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -2.350 2.047 -13.086 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -0.667 0.707 -14.173 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -1.840 -0.017 -15.255 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -0.563 1.696 -16.367 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -2.196 2.155 -16.279 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -1.059 2.856 -15.231 1.00 54.24 H new ATOM 386 N CYS A 28 0.171 1.659 -11.621 1.00 33.30 N ATOM 387 CA CYS A 28 0.999 2.735 -11.089 1.00 64.20 C ATOM 388 C CYS A 28 0.188 4.018 -10.929 1.00 13.13 C ATOM 389 O CYS A 28 -0.176 4.661 -11.914 1.00 62.20 O ATOM 390 CB CYS A 28 2.197 2.987 -12.008 1.00 65.11 C ATOM 391 SG CYS A 28 3.407 4.175 -11.342 1.00 14.21 S ATOM 0 H CYS A 28 -0.061 1.754 -12.610 1.00 33.30 H new ATOM 0 HA CYS A 28 1.360 2.430 -10.107 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.701 2.039 -12.199 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.834 3.354 -12.968 1.00 65.11 H new ATOM 396 N TYR A 29 -0.090 4.384 -9.683 1.00 12.13 N ATOM 397 CA TYR A 29 -0.860 5.588 -9.394 1.00 54.10 C ATOM 398 C TYR A 29 -0.136 6.466 -8.376 1.00 74.01 C ATOM 399 O TYR A 29 -0.036 6.118 -7.200 1.00 21.41 O ATOM 400 CB TYR A 29 -2.248 5.218 -8.870 1.00 42.54 C ATOM 401 CG TYR A 29 -3.059 4.388 -9.839 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.802 3.299 -9.398 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.082 4.691 -11.194 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.544 2.536 -10.279 1.00 13.32 C ATOM 405 CE2 TYR A 29 -3.822 3.935 -12.083 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.551 2.859 -11.620 1.00 13.41 C ATOM 407 OH TYR A 29 -5.290 2.103 -12.503 1.00 30.43 O ATOM 0 H TYR A 29 0.206 3.864 -8.857 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.968 6.151 -10.321 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.140 4.668 -7.935 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.796 6.132 -8.640 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.799 3.045 -8.348 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -2.512 5.532 -11.559 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -5.115 1.692 -9.920 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -3.830 4.185 -13.134 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.385 2.588 -13.349 1.00 30.43 H new ATOM 417 N GLY A 30 0.365 7.607 -8.838 1.00 73.23 N ATOM 418 CA GLY A 30 1.072 8.517 -7.957 1.00 75.55 C ATOM 419 C GLY A 30 2.490 8.064 -7.672 1.00 55.41 C ATOM 420 O GLY A 30 3.070 7.267 -8.409 1.00 44.54 O ATOM 0 H GLY A 30 0.294 7.917 -9.807 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.095 9.509 -8.407 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.526 8.605 -7.018 1.00 75.55 H new ATOM 424 N PRO A 31 3.072 8.580 -6.579 1.00 73.33 N ATOM 425 CA PRO A 31 4.438 8.238 -6.174 1.00 43.14 C ATOM 426 C PRO A 31 4.554 6.801 -5.676 1.00 12.34 C ATOM 427 O PRO A 31 5.649 6.241 -5.620 1.00 71.01 O ATOM 428 CB PRO A 31 4.728 9.222 -5.037 1.00 11.54 C ATOM 429 CG PRO A 31 3.387 9.571 -4.487 1.00 21.14 C ATOM 430 CD PRO A 31 2.439 9.535 -5.654 1.00 72.01 C ATOM 0 HA PRO A 31 5.138 8.307 -7.006 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.363 8.770 -4.275 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.249 10.107 -5.402 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.085 8.862 -3.716 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.400 10.558 -4.025 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.445 9.205 -5.354 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.324 10.519 -6.109 1.00 72.01 H new ATOM 438 N GLN A 32 3.418 6.211 -5.317 1.00 24.42 N ATOM 439 CA GLN A 32 3.394 4.839 -4.824 1.00 72.22 C ATOM 440 C GLN A 32 2.661 3.924 -5.799 1.00 34.31 C ATOM 441 O GLN A 32 1.723 4.345 -6.478 1.00 54.23 O ATOM 442 CB GLN A 32 2.725 4.780 -3.450 1.00 24.33 C ATOM 443 CG GLN A 32 3.437 5.606 -2.391 1.00 54.33 C ATOM 444 CD GLN A 32 2.580 5.846 -1.163 1.00 11.12 C ATOM 445 OE1 GLN A 32 2.452 6.975 -0.692 1.00 63.11 O ATOM 446 NE2 GLN A 32 1.987 4.780 -0.639 1.00 54.22 N ATOM 0 H GLN A 32 2.504 6.661 -5.358 1.00 24.42 H new ATOM 0 HA GLN A 32 4.424 4.494 -4.734 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.696 5.129 -3.541 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.681 3.742 -3.121 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.354 5.097 -2.095 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.728 6.565 -2.819 1.00 54.33 H new ATOM 0 HE21 GLN A 32 2.121 3.862 -1.063 1.00 54.22 H new ATOM 0 HE22 GLN A 32 1.397 4.879 0.187 1.00 54.22 H new ATOM 455 N CYS A 33 3.094 2.669 -5.866 1.00 31.22 N ATOM 456 CA CYS A 33 2.480 1.694 -6.757 1.00 4.23 C ATOM 457 C CYS A 33 1.268 1.042 -6.099 1.00 42.43 C ATOM 458 O CYS A 33 1.377 0.434 -5.033 1.00 3.41 O ATOM 459 CB CYS A 33 3.498 0.622 -7.153 1.00 45.11 C ATOM 460 SG CYS A 33 2.786 -0.772 -8.086 1.00 44.02 S ATOM 0 H CYS A 33 3.869 2.304 -5.312 1.00 31.22 H new ATOM 0 HA CYS A 33 2.146 2.218 -7.653 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.282 1.084 -7.753 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.973 0.237 -6.251 1.00 45.11 H new ATOM 465 N LEU A 34 0.112 1.172 -6.741 1.00 13.22 N ATOM 466 CA LEU A 34 -1.123 0.595 -6.220 1.00 63.23 C ATOM 467 C LEU A 34 -1.560 -0.604 -7.055 1.00 51.42 C ATOM 468 O LEU A 34 -1.850 -0.472 -8.245 1.00 24.01 O ATOM 469 CB LEU A 34 -2.232 1.648 -6.197 1.00 32.10 C ATOM 470 CG LEU A 34 -1.851 3.011 -5.617 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.071 3.915 -5.536 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.214 2.847 -4.244 1.00 70.22 C ATOM 0 H LEU A 34 0.004 1.672 -7.623 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.934 0.254 -5.202 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.587 1.796 -7.217 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.070 1.252 -5.623 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.122 3.477 -6.280 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.782 4.880 -5.121 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.485 4.058 -6.534 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.823 3.455 -4.894 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -0.949 3.827 -3.846 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -1.920 2.361 -3.571 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.316 2.236 -4.330 1.00 70.22 H new ATOM 484 N CYS A 35 -1.607 -1.773 -6.425 1.00 55.40 N ATOM 485 CA CYS A 35 -2.011 -2.994 -7.109 1.00 1.13 C ATOM 486 C CYS A 35 -3.531 -3.073 -7.231 1.00 11.13 C ATOM 487 O CYS A 35 -4.245 -3.078 -6.229 1.00 45.25 O ATOM 488 CB CYS A 35 -1.486 -4.221 -6.360 1.00 3.52 C ATOM 489 SG CYS A 35 0.278 -4.119 -5.914 1.00 24.35 S ATOM 0 H CYS A 35 -1.370 -1.900 -5.441 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.583 -2.977 -8.111 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.073 -4.358 -5.451 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.644 -5.106 -6.977 1.00 3.52 H new ATOM 494 N ARG A 36 -4.017 -3.134 -8.467 1.00 44.14 N ATOM 495 CA ARG A 36 -5.450 -3.212 -8.721 1.00 13.02 C ATOM 496 C ARG A 36 -6.081 -4.359 -7.937 1.00 4.24 C ATOM 497 O ARG A 36 -6.010 -5.517 -8.348 1.00 54.12 O ATOM 498 CB ARG A 36 -5.716 -3.395 -10.216 1.00 3.14 C ATOM 499 CG ARG A 36 -5.110 -2.303 -11.081 1.00 65.30 C ATOM 500 CD ARG A 36 -5.984 -1.998 -12.288 1.00 44.00 C ATOM 501 NE ARG A 36 -5.296 -2.271 -13.546 1.00 13.52 N ATOM 502 CZ ARG A 36 -5.132 -3.491 -14.045 1.00 42.43 C ATOM 503 NH1 ARG A 36 -5.604 -4.545 -13.394 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -4.493 -3.659 -15.196 1.00 4.52 N ATOM 0 H ARG A 36 -3.439 -3.131 -9.307 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.902 -2.277 -8.390 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -5.318 -4.359 -10.532 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -6.793 -3.424 -10.384 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.979 -1.398 -10.488 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.120 -2.611 -11.416 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -6.894 -2.595 -12.236 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -6.287 -0.951 -12.261 1.00 44.00 H new ATOM 0 HE ARG A 36 -4.920 -1.481 -14.071 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -6.094 -4.420 -12.508 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -5.477 -5.481 -13.779 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -4.127 -2.851 -15.699 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -4.368 -4.597 -15.578 1.00 4.52 H new