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 3 MET CE :methyl -139:sc= -2.4 (180deg=-1.89) USER MOD Set 1.2: A 12 MET CE :methyl -143:sc= -3.09 (180deg=-2.42!) USER MOD Single : A 1 MET CE :methyl 163:sc= 0 (180deg=-0.471) USER MOD Single : A 1 MET N :NH3+ 136:sc= -0.214 (180deg=-1) 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= -0.0788 X(o=-0.079,f=-0.0012) USER MOD Single : A 11 GLN : amide:sc= -0.0936 K(o=-0.094,f=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -123:sc= -0.143 (180deg=-1.42!) USER MOD Single : A 27 LYS NZ :NH3+ -158:sc= -0.0484 (180deg=-0.29) USER MOD Single : A 29 TYR OH : rot 165:sc= -0.726 USER MOD Single : A 32 GLN : amide:sc= -0.151 K(o=-0.15,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.306 0.023 -0.040 1.00 61.14 N ATOM 2 CA MET A 1 1.988 -0.077 -1.325 1.00 54.30 C ATOM 3 C MET A 1 3.088 -1.133 -1.277 1.00 10.41 C ATOM 4 O MET A 1 3.739 -1.320 -0.249 1.00 3.43 O ATOM 5 CB MET A 1 2.582 1.277 -1.718 1.00 20.22 C ATOM 6 CG MET A 1 3.550 1.837 -0.688 1.00 1.40 C ATOM 7 SD MET A 1 5.257 1.345 -1.001 1.00 51.55 S ATOM 8 CE MET A 1 6.050 2.946 -1.140 1.00 35.22 C ATOM 0 H1 MET A 1 1.172 1.025 0.205 1.00 61.14 H new ATOM 0 H2 MET A 1 0.380 -0.446 -0.101 1.00 61.14 H new ATOM 0 H3 MET A 1 1.880 -0.439 0.694 1.00 61.14 H new ATOM 0 HA MET A 1 1.255 -0.376 -2.074 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.099 1.175 -2.672 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.772 1.990 -1.869 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.484 2.925 -0.686 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.254 1.498 0.305 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.128 2.829 -1.032 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.828 3.378 -2.116 1.00 35.22 H new ATOM 0 HE3 MET A 1 5.676 3.606 -0.357 1.00 35.22 H new ATOM 18 N CYS A 2 3.289 -1.821 -2.395 1.00 65.22 N ATOM 19 CA CYS A 2 4.309 -2.860 -2.481 1.00 20.05 C ATOM 20 C CYS A 2 5.681 -2.253 -2.764 1.00 4.54 C ATOM 21 O CYS A 2 6.697 -2.731 -2.263 1.00 4.35 O ATOM 22 CB CYS A 2 3.950 -3.868 -3.575 1.00 63.23 C ATOM 23 SG CYS A 2 4.952 -5.389 -3.541 1.00 13.21 S ATOM 0 H CYS A 2 2.759 -1.678 -3.255 1.00 65.22 H new ATOM 0 HA CYS A 2 4.349 -3.375 -1.521 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.898 -4.136 -3.476 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.067 -3.390 -4.548 1.00 63.23 H new ATOM 28 N MET A 3 5.699 -1.197 -3.571 1.00 45.01 N ATOM 29 CA MET A 3 6.945 -0.524 -3.919 1.00 52.23 C ATOM 30 C MET A 3 6.674 0.882 -4.449 1.00 23.10 C ATOM 31 O MET A 3 5.601 1.176 -4.977 1.00 20.11 O ATOM 32 CB MET A 3 7.713 -1.335 -4.964 1.00 74.12 C ATOM 33 CG MET A 3 7.156 -1.196 -6.372 1.00 63.41 C ATOM 34 SD MET A 3 8.097 -2.141 -7.586 1.00 2.44 S ATOM 35 CE MET A 3 9.743 -1.487 -7.322 1.00 45.55 C ATOM 0 H MET A 3 4.866 -0.789 -3.996 1.00 45.01 H new ATOM 0 HA MET A 3 7.550 -0.443 -3.016 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.756 -1.019 -4.962 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.698 -2.387 -4.678 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.118 -1.529 -6.383 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.156 -0.144 -6.657 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.237 -1.345 -8.283 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.676 -0.531 -6.804 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.320 -2.187 -6.718 1.00 45.55 H new ATOM 45 N PRO A 4 7.668 1.771 -4.305 1.00 22.41 N ATOM 46 CA PRO A 4 7.559 3.159 -4.763 1.00 23.31 C ATOM 47 C PRO A 4 7.550 3.269 -6.284 1.00 1.05 C ATOM 48 O PRO A 4 8.424 2.728 -6.961 1.00 42.21 O ATOM 49 CB PRO A 4 8.813 3.821 -4.187 1.00 25.11 C ATOM 50 CG PRO A 4 9.789 2.707 -4.022 1.00 51.45 C ATOM 51 CD PRO A 4 8.973 1.489 -3.685 1.00 11.41 C ATOM 0 HA PRO A 4 6.627 3.623 -4.439 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.199 4.589 -4.858 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.602 4.307 -3.234 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.363 2.552 -4.936 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.505 2.929 -3.230 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.421 0.581 -4.088 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.884 1.350 -2.608 1.00 11.41 H new ATOM 59 N CYS A 5 6.555 3.973 -6.815 1.00 4.23 N ATOM 60 CA CYS A 5 6.432 4.155 -8.256 1.00 74.20 C ATOM 61 C CYS A 5 6.847 5.565 -8.665 1.00 64.10 C ATOM 62 O CYS A 5 7.044 6.436 -7.817 1.00 15.51 O ATOM 63 CB CYS A 5 4.994 3.885 -8.703 1.00 42.42 C ATOM 64 SG CYS A 5 4.860 3.047 -10.315 1.00 30.21 S ATOM 0 H CYS A 5 5.823 4.426 -6.269 1.00 4.23 H new ATOM 0 HA CYS A 5 7.098 3.444 -8.745 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.498 3.276 -7.947 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.457 4.832 -8.752 1.00 42.42 H new ATOM 69 N PHE A 6 6.978 5.783 -9.969 1.00 61.31 N ATOM 70 CA PHE A 6 7.372 7.086 -10.491 1.00 11.13 C ATOM 71 C PHE A 6 6.684 7.368 -11.824 1.00 22.31 C ATOM 72 O PHE A 6 6.844 6.619 -12.789 1.00 51.14 O ATOM 73 CB PHE A 6 8.890 7.154 -10.663 1.00 13.01 C ATOM 74 CG PHE A 6 9.639 7.206 -9.361 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.072 8.416 -8.844 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.908 6.045 -8.655 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.762 8.466 -7.647 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.597 6.089 -7.458 1.00 22.35 C ATOM 79 CZ PHE A 6 11.024 7.301 -6.953 1.00 34.35 C ATOM 0 H PHE A 6 6.817 5.074 -10.684 1.00 61.31 H new ATOM 0 HA PHE A 6 7.061 7.846 -9.773 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.223 6.285 -11.230 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.142 8.035 -11.253 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.868 9.330 -9.382 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.575 5.094 -9.045 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.096 9.415 -7.255 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.801 5.176 -6.918 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.562 7.338 -6.017 1.00 34.35 H new ATOM 89 N THR A 7 5.918 8.453 -11.871 1.00 52.30 N ATOM 90 CA THR A 7 5.205 8.833 -13.083 1.00 12.52 C ATOM 91 C THR A 7 6.175 9.222 -14.193 1.00 73.14 C ATOM 92 O THR A 7 5.929 8.954 -15.370 1.00 53.32 O ATOM 93 CB THR A 7 4.242 10.007 -12.824 1.00 60.31 C ATOM 94 OG1 THR A 7 3.511 10.314 -14.016 1.00 62.32 O ATOM 95 CG2 THR A 7 5.004 11.239 -12.360 1.00 21.32 C ATOM 0 H THR A 7 5.776 9.084 -11.083 1.00 52.30 H new ATOM 0 HA THR A 7 4.629 7.962 -13.396 1.00 12.52 H new ATOM 0 HB THR A 7 3.547 9.711 -12.038 1.00 60.31 H new ATOM 0 HG1 THR A 7 2.900 11.060 -13.842 1.00 62.32 H new ATOM 0 HG21 THR A 7 4.303 12.055 -12.183 1.00 21.32 H new ATOM 0 HG22 THR A 7 5.536 11.011 -11.436 1.00 21.32 H new ATOM 0 HG23 THR A 7 5.719 11.535 -13.127 1.00 21.32 H new ATOM 103 N THR A 8 7.280 9.855 -13.812 1.00 1.00 N ATOM 104 CA THR A 8 8.288 10.280 -14.774 1.00 60.33 C ATOM 105 C THR A 8 9.063 9.088 -15.323 1.00 53.42 C ATOM 106 O THR A 8 9.650 9.160 -16.402 1.00 64.45 O ATOM 107 CB THR A 8 9.280 11.278 -14.146 1.00 54.50 C ATOM 108 OG1 THR A 8 10.232 11.705 -15.126 1.00 44.03 O ATOM 109 CG2 THR A 8 10.005 10.649 -12.966 1.00 4.11 C ATOM 0 H THR A 8 7.499 10.085 -12.843 1.00 1.00 H new ATOM 0 HA THR A 8 7.757 10.771 -15.590 1.00 60.33 H new ATOM 0 HB THR A 8 8.717 12.140 -13.788 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.858 12.340 -14.719 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.700 11.372 -12.539 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.279 10.352 -12.209 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.556 9.771 -13.304 1.00 4.11 H new ATOM 117 N ASP A 9 9.062 7.992 -14.572 1.00 21.34 N ATOM 118 CA ASP A 9 9.763 6.782 -14.984 1.00 12.04 C ATOM 119 C ASP A 9 8.849 5.874 -15.799 1.00 61.42 C ATOM 120 O ASP A 9 7.712 5.607 -15.407 1.00 12.44 O ATOM 121 CB ASP A 9 10.291 6.031 -13.762 1.00 52.22 C ATOM 122 CG ASP A 9 11.277 6.855 -12.957 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.496 6.529 -11.771 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.832 7.826 -13.513 1.00 44.10 O1- ATOM 0 H ASP A 9 8.583 7.917 -13.674 1.00 21.34 H new ATOM 0 HA ASP A 9 10.605 7.076 -15.611 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.454 5.747 -13.124 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.773 5.108 -14.086 1.00 52.22 H new ATOM 129 N HIS A 10 9.351 5.401 -16.935 1.00 43.01 N ATOM 130 CA HIS A 10 8.578 4.521 -17.806 1.00 62.24 C ATOM 131 C HIS A 10 8.876 3.056 -17.501 1.00 53.43 C ATOM 132 O HIS A 10 7.991 2.205 -17.581 1.00 31.54 O ATOM 133 CB HIS A 10 8.885 4.823 -19.273 1.00 31.21 C ATOM 134 CG HIS A 10 7.846 4.309 -20.220 1.00 13.22 C ATOM 135 ND1 HIS A 10 8.016 4.297 -21.589 1.00 61.15 N ATOM 136 CD2 HIS A 10 6.619 3.785 -19.990 1.00 41.34 C ATOM 137 CE1 HIS A 10 6.937 3.790 -22.159 1.00 72.53 C ATOM 138 NE2 HIS A 10 6.074 3.471 -21.210 1.00 64.11 N ATOM 0 H HIS A 10 10.289 5.612 -17.275 1.00 43.01 H new ATOM 0 HA HIS A 10 7.520 4.704 -17.620 1.00 62.24 H new ATOM 0 HB2 HIS A 10 8.980 5.901 -19.401 1.00 31.21 H new ATOM 0 HB3 HIS A 10 9.849 4.385 -19.532 1.00 31.21 H new ATOM 0 HD2 HIS A 10 6.155 3.641 -19.025 1.00 41.34 H new ATOM 0 HE1 HIS A 10 6.786 3.659 -23.220 1.00 72.53 H new ATOM 0 HE2 HIS A 10 5.153 3.059 -21.360 1.00 64.11 H new ATOM 146 N GLN A 11 10.127 2.772 -17.153 1.00 53.33 N ATOM 147 CA GLN A 11 10.540 1.409 -16.839 1.00 74.14 C ATOM 148 C GLN A 11 10.165 1.044 -15.406 1.00 32.21 C ATOM 149 O GLN A 11 10.171 -0.129 -15.033 1.00 21.34 O ATOM 150 CB GLN A 11 12.048 1.253 -17.040 1.00 43.54 C ATOM 151 CG GLN A 11 12.875 2.243 -16.237 1.00 43.54 C ATOM 152 CD GLN A 11 14.293 1.762 -15.999 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.654 0.646 -16.374 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.107 2.604 -15.373 1.00 34.11 N ATOM 0 H GLN A 11 10.871 3.466 -17.081 1.00 53.33 H new ATOM 0 HA GLN A 11 10.018 0.732 -17.515 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.340 0.240 -16.763 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.279 1.374 -18.098 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.903 3.198 -16.762 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.390 2.421 -15.277 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.766 3.520 -15.079 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.073 2.335 -15.186 1.00 34.11 H new ATOM 163 N MET A 12 9.841 2.056 -14.608 1.00 45.43 N ATOM 164 CA MET A 12 9.463 1.841 -13.216 1.00 41.10 C ATOM 165 C MET A 12 8.188 1.006 -13.122 1.00 14.12 C ATOM 166 O MET A 12 8.064 0.143 -12.253 1.00 20.41 O ATOM 167 CB MET A 12 9.262 3.180 -12.506 1.00 13.42 C ATOM 168 CG MET A 12 8.851 3.041 -11.049 1.00 3.42 C ATOM 169 SD MET A 12 10.218 2.538 -9.987 1.00 34.23 S ATOM 170 CE MET A 12 9.500 1.124 -9.156 1.00 44.15 C ATOM 0 H MET A 12 9.833 3.033 -14.901 1.00 45.43 H new ATOM 0 HA MET A 12 10.271 1.297 -12.727 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.188 3.753 -12.561 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.501 3.752 -13.036 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.452 3.992 -10.696 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.047 2.309 -10.971 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.840 1.099 -8.121 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.413 1.202 -9.179 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.809 0.209 -9.661 1.00 44.15 H new ATOM 180 N ALA A 13 7.246 1.271 -14.020 1.00 20.32 N ATOM 181 CA ALA A 13 5.983 0.543 -14.038 1.00 61.02 C ATOM 182 C ALA A 13 6.217 -0.963 -14.109 1.00 65.44 C ATOM 183 O ALA A 13 5.468 -1.745 -13.525 1.00 61.00 O ATOM 184 CB ALA A 13 5.127 1.001 -15.210 1.00 41.50 C ATOM 0 H ALA A 13 7.333 1.984 -14.744 1.00 20.32 H new ATOM 0 HA ALA A 13 5.455 0.759 -13.109 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.187 0.449 -15.211 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.922 2.067 -15.116 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.658 0.815 -16.143 1.00 41.50 H new ATOM 190 N ARG A 14 7.262 -1.361 -14.828 1.00 61.42 N ATOM 191 CA ARG A 14 7.593 -2.773 -14.976 1.00 4.12 C ATOM 192 C ARG A 14 7.679 -3.456 -13.615 1.00 73.12 C ATOM 193 O ARG A 14 7.086 -4.513 -13.400 1.00 51.32 O ATOM 194 CB ARG A 14 8.918 -2.932 -15.724 1.00 70.30 C ATOM 195 CG ARG A 14 8.938 -4.110 -16.684 1.00 3.53 C ATOM 196 CD ARG A 14 7.950 -3.916 -17.822 1.00 31.05 C ATOM 197 NE ARG A 14 8.547 -4.210 -19.123 1.00 71.02 N ATOM 198 CZ ARG A 14 9.415 -3.409 -19.731 1.00 73.14 C ATOM 199 NH1 ARG A 14 9.784 -2.271 -19.159 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 9.914 -3.745 -20.913 1.00 43.21 N ATOM 0 H ARG A 14 7.893 -0.726 -15.317 1.00 61.42 H new ATOM 0 HA ARG A 14 6.799 -3.249 -15.552 1.00 4.12 H new ATOM 0 HB2 ARG A 14 9.123 -2.017 -16.280 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.723 -3.052 -14.999 1.00 70.30 H new ATOM 0 HG2 ARG A 14 9.942 -4.234 -17.089 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.697 -5.026 -16.144 1.00 3.53 H new ATOM 0 HD2 ARG A 14 7.086 -4.562 -17.666 1.00 31.05 H new ATOM 0 HD3 ARG A 14 7.586 -2.889 -17.814 1.00 31.05 H new ATOM 0 HE ARG A 14 8.283 -5.078 -19.590 1.00 71.02 H new ATOM 0 HH11 ARG A 14 9.401 -2.009 -18.250 1.00 12.21 H new ATOM 0 HH12 ARG A 14 10.451 -1.657 -19.628 1.00 12.21 H new ATOM 0 HH21 ARG A 14 9.631 -4.619 -21.356 1.00 43.21 H new ATOM 0 HH22 ARG A 14 10.580 -3.129 -21.379 1.00 43.21 H new ATOM 214 N LYS A 15 8.423 -2.846 -12.698 1.00 53.05 N ATOM 215 CA LYS A 15 8.587 -3.394 -11.357 1.00 32.42 C ATOM 216 C LYS A 15 7.290 -3.282 -10.560 1.00 33.31 C ATOM 217 O LYS A 15 6.915 -4.203 -9.835 1.00 53.12 O ATOM 218 CB LYS A 15 9.715 -2.666 -10.621 1.00 1.14 C ATOM 219 CG LYS A 15 11.073 -2.823 -11.282 1.00 62.52 C ATOM 220 CD LYS A 15 12.028 -1.718 -10.864 1.00 62.43 C ATOM 221 CE LYS A 15 11.865 -0.482 -11.734 1.00 42.23 C ATOM 222 NZ LYS A 15 13.180 0.110 -12.107 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.922 -1.971 -12.860 1.00 53.05 H new ATOM 0 HA LYS A 15 8.844 -4.449 -11.452 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.471 -1.605 -10.558 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.772 -3.041 -9.599 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.498 -3.791 -11.017 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.955 -2.812 -12.366 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.849 -1.456 -9.821 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.055 -2.078 -10.931 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.315 -0.744 -12.638 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.270 0.261 -11.203 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.027 0.951 -12.700 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.695 0.383 -11.246 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.738 -0.590 -12.636 1.00 31.31 H new ATOM 236 N CYS A 16 6.611 -2.148 -10.702 1.00 3.31 N ATOM 237 CA CYS A 16 5.356 -1.916 -9.997 1.00 42.35 C ATOM 238 C CYS A 16 4.394 -3.083 -10.201 1.00 44.12 C ATOM 239 O CYS A 16 3.644 -3.448 -9.295 1.00 25.33 O ATOM 240 CB CYS A 16 4.709 -0.616 -10.479 1.00 33.01 C ATOM 241 SG CYS A 16 2.953 -0.448 -10.028 1.00 23.31 S ATOM 0 H CYS A 16 6.909 -1.376 -11.299 1.00 3.31 H new ATOM 0 HA CYS A 16 5.576 -1.831 -8.933 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.262 0.228 -10.065 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.802 -0.557 -11.563 1.00 33.01 H new ATOM 246 N ASP A 17 4.421 -3.662 -11.396 1.00 30.21 N ATOM 247 CA ASP A 17 3.551 -4.788 -11.718 1.00 74.33 C ATOM 248 C ASP A 17 4.091 -6.081 -11.115 1.00 20.44 C ATOM 249 O ASP A 17 3.326 -6.918 -10.635 1.00 54.11 O ATOM 250 CB ASP A 17 3.416 -4.936 -13.235 1.00 61.34 C ATOM 251 CG ASP A 17 3.224 -3.603 -13.932 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.944 -3.340 -14.918 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.353 -2.824 -13.493 1.00 73.12 O1- ATOM 0 H ASP A 17 5.035 -3.371 -12.157 1.00 30.21 H new ATOM 0 HA ASP A 17 2.568 -4.591 -11.290 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.307 -5.424 -13.630 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.570 -5.586 -13.460 1.00 61.34 H new ATOM 258 N ASP A 18 5.409 -6.237 -11.143 1.00 1.53 N ATOM 259 CA ASP A 18 6.051 -7.428 -10.599 1.00 43.23 C ATOM 260 C ASP A 18 5.793 -7.547 -9.100 1.00 73.15 C ATOM 261 O ASP A 18 5.373 -8.597 -8.613 1.00 70.42 O ATOM 262 CB ASP A 18 7.556 -7.390 -10.869 1.00 12.25 C ATOM 263 CG ASP A 18 8.260 -8.643 -10.387 1.00 72.42 C ATOM 264 OD1 ASP A 18 8.978 -8.565 -9.366 1.00 72.02 O ATOM 265 OD2 ASP A 18 8.095 -9.701 -11.029 1.00 1.52 O1- ATOM 0 H ASP A 18 6.055 -5.553 -11.537 1.00 1.53 H new ATOM 0 HA ASP A 18 5.623 -8.300 -11.093 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.728 -7.268 -11.938 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.989 -6.520 -10.376 1.00 12.25 H new ATOM 270 N CYS A 19 6.046 -6.463 -8.373 1.00 74.32 N ATOM 271 CA CYS A 19 5.843 -6.446 -6.930 1.00 61.35 C ATOM 272 C CYS A 19 4.427 -6.893 -6.574 1.00 64.12 C ATOM 273 O CYS A 19 4.216 -7.591 -5.582 1.00 71.41 O ATOM 274 CB CYS A 19 6.102 -5.045 -6.374 1.00 12.25 C ATOM 275 SG CYS A 19 6.602 -5.020 -4.622 1.00 61.50 S ATOM 0 H CYS A 19 6.392 -5.585 -8.760 1.00 74.32 H new ATOM 0 HA CYS A 19 6.549 -7.144 -6.481 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.880 -4.568 -6.970 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.199 -4.447 -6.491 1.00 12.25 H new ATOM 280 N CYS A 20 3.463 -6.485 -7.390 1.00 43.21 N ATOM 281 CA CYS A 20 2.067 -6.842 -7.164 1.00 13.54 C ATOM 282 C CYS A 20 1.841 -8.332 -7.398 1.00 3.21 C ATOM 283 O CYS A 20 0.938 -8.933 -6.819 1.00 31.20 O ATOM 284 CB CYS A 20 1.154 -6.025 -8.083 1.00 71.44 C ATOM 285 SG CYS A 20 1.118 -4.244 -7.703 1.00 62.14 S ATOM 0 H CYS A 20 3.622 -5.906 -8.215 1.00 43.21 H new ATOM 0 HA CYS A 20 1.824 -6.615 -6.126 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.481 -6.159 -9.114 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.141 -6.421 -8.016 1.00 71.44 H new ATOM 290 N GLY A 21 2.671 -8.923 -8.253 1.00 71.21 N ATOM 291 CA GLY A 21 2.546 -10.339 -8.549 1.00 63.31 C ATOM 292 C GLY A 21 3.306 -10.740 -9.797 1.00 31.25 C ATOM 293 O GLY A 21 4.281 -11.488 -9.726 1.00 4.44 O ATOM 0 H GLY A 21 3.427 -8.447 -8.745 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.914 -10.918 -7.702 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.492 -10.589 -8.673 1.00 63.31 H new ATOM 297 N GLY A 22 2.859 -10.242 -10.947 1.00 45.41 N ATOM 298 CA GLY A 22 3.515 -10.565 -12.200 1.00 34.14 C ATOM 299 C GLY A 22 3.384 -9.456 -13.225 1.00 73.32 C ATOM 300 O GLY A 22 2.988 -8.338 -12.895 1.00 61.24 O ATOM 0 H GLY A 22 2.054 -9.621 -11.032 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.571 -10.761 -12.014 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.087 -11.482 -12.605 1.00 34.14 H new ATOM 304 N LYS A 23 3.719 -9.764 -14.474 1.00 3.23 N ATOM 305 CA LYS A 23 3.638 -8.786 -15.551 1.00 20.35 C ATOM 306 C LYS A 23 2.185 -8.501 -15.920 1.00 22.43 C ATOM 307 O LYS A 23 1.467 -9.386 -16.383 1.00 2.32 O ATOM 308 CB LYS A 23 4.398 -9.288 -16.781 1.00 72.33 C ATOM 309 CG LYS A 23 4.640 -8.214 -17.827 1.00 64.12 C ATOM 310 CD LYS A 23 5.215 -8.799 -19.107 1.00 52.32 C ATOM 311 CE LYS A 23 6.670 -9.206 -18.928 1.00 45.02 C ATOM 312 NZ LYS A 23 6.798 -10.607 -18.438 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.049 -10.684 -14.765 1.00 3.23 H new ATOM 0 HA LYS A 23 4.094 -7.860 -15.202 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.357 -9.696 -16.463 1.00 72.33 H new ATOM 0 HB3 LYS A 23 3.838 -10.106 -17.235 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.703 -7.703 -18.049 1.00 64.12 H new ATOM 0 HG3 LYS A 23 5.325 -7.465 -17.429 1.00 64.12 H new ATOM 0 HD2 LYS A 23 4.628 -9.666 -19.408 1.00 52.32 H new ATOM 0 HD3 LYS A 23 5.137 -8.067 -19.911 1.00 52.32 H new ATOM 0 HE2 LYS A 23 7.195 -9.104 -19.878 1.00 45.02 H new ATOM 0 HE3 LYS A 23 7.152 -8.529 -18.223 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 7.339 -10.616 -17.550 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 5.851 -11.004 -18.270 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 7.293 -11.180 -19.151 1.00 51.44 H new ATOM 326 N GLY A 24 1.759 -7.259 -15.711 1.00 4.40 N ATOM 327 CA GLY A 24 0.394 -6.880 -16.027 1.00 75.05 C ATOM 328 C GLY A 24 -0.478 -6.767 -14.792 1.00 42.01 C ATOM 329 O GLY A 24 -1.522 -6.116 -14.819 1.00 52.53 O ATOM 0 H GLY A 24 2.335 -6.509 -15.329 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.398 -5.926 -16.554 1.00 75.05 H new ATOM 0 HA3 GLY A 24 -0.036 -7.617 -16.706 1.00 75.05 H new ATOM 333 N ARG A 25 -0.050 -7.406 -13.708 1.00 15.22 N ATOM 334 CA ARG A 25 -0.800 -7.377 -12.459 1.00 10.45 C ATOM 335 C ARG A 25 -0.459 -6.129 -11.648 1.00 52.41 C ATOM 336 O ARG A 25 0.699 -5.896 -11.305 1.00 73.24 O ATOM 337 CB ARG A 25 -0.506 -8.629 -11.633 1.00 71.43 C ATOM 338 CG ARG A 25 -0.601 -9.921 -12.430 1.00 22.35 C ATOM 339 CD ARG A 25 -1.251 -11.030 -11.619 1.00 4.34 C ATOM 340 NE ARG A 25 -2.577 -11.376 -12.127 1.00 25.31 N ATOM 341 CZ ARG A 25 -3.298 -12.391 -11.666 1.00 43.12 C ATOM 342 NH1 ARG A 25 -2.826 -13.157 -10.692 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -4.496 -12.642 -12.181 1.00 50.14 N ATOM 0 H ARG A 25 0.812 -7.950 -13.670 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.862 -7.352 -12.704 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.494 -8.547 -11.208 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.205 -8.675 -10.798 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.178 -9.748 -13.339 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.396 -10.232 -12.740 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.614 -11.914 -11.638 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -1.332 -10.718 -10.578 1.00 4.34 H new ATOM 0 HE ARG A 25 -2.970 -10.807 -12.877 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -1.906 -12.967 -10.294 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -3.383 -13.936 -10.340 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -4.862 -12.055 -12.931 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -5.050 -13.422 -11.827 1.00 50.14 H new ATOM 357 N GLY A 26 -1.478 -5.329 -11.346 1.00 12.23 N ATOM 358 CA GLY A 26 -1.266 -4.116 -10.579 1.00 3.25 C ATOM 359 C GLY A 26 -1.338 -2.867 -11.437 1.00 24.32 C ATOM 360 O GLY A 26 -1.644 -2.940 -12.627 1.00 11.13 O ATOM 0 H GLY A 26 -2.446 -5.500 -11.619 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -2.014 -4.054 -9.789 1.00 3.25 H new ATOM 0 HA3 GLY A 26 -0.292 -4.163 -10.092 1.00 3.25 H new ATOM 364 N LYS A 27 -1.060 -1.718 -10.832 1.00 24.11 N ATOM 365 CA LYS A 27 -1.095 -0.448 -11.546 1.00 32.04 C ATOM 366 C LYS A 27 -0.234 0.596 -10.844 1.00 61.25 C ATOM 367 O LYS A 27 0.038 0.488 -9.647 1.00 41.23 O ATOM 368 CB LYS A 27 -2.535 0.056 -11.661 1.00 32.44 C ATOM 369 CG LYS A 27 -3.108 -0.050 -13.064 1.00 22.41 C ATOM 370 CD LYS A 27 -2.643 1.098 -13.944 1.00 55.25 C ATOM 371 CE LYS A 27 -2.551 0.679 -15.403 1.00 3.41 C ATOM 372 NZ LYS A 27 -1.434 -0.279 -15.636 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.807 -1.640 -9.847 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.692 -0.611 -12.546 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.165 -0.512 -10.977 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.573 1.097 -11.340 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.806 -0.997 -13.511 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -4.197 -0.054 -13.014 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -3.334 1.935 -13.848 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -1.669 1.448 -13.603 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -3.492 0.221 -15.709 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -2.408 1.562 -16.026 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -1.161 -0.256 -16.639 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -0.618 -0.011 -15.049 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -1.742 -1.240 -15.383 1.00 54.24 H new ATOM 386 N CYS A 28 0.191 1.608 -11.593 1.00 33.30 N ATOM 387 CA CYS A 28 1.021 2.673 -11.043 1.00 64.20 C ATOM 388 C CYS A 28 0.227 3.969 -10.914 1.00 13.13 C ATOM 389 O CYS A 28 -0.096 4.614 -11.912 1.00 62.20 O ATOM 390 CB CYS A 28 2.249 2.899 -11.926 1.00 65.11 C ATOM 391 SG CYS A 28 3.415 4.139 -11.276 1.00 14.21 S ATOM 0 H CYS A 28 -0.026 1.713 -12.584 1.00 33.30 H new ATOM 0 HA CYS A 28 1.349 2.368 -10.049 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.774 1.952 -12.049 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.918 3.211 -12.917 1.00 65.11 H new ATOM 396 N TYR A 29 -0.084 4.345 -9.678 1.00 12.13 N ATOM 397 CA TYR A 29 -0.842 5.564 -9.418 1.00 54.10 C ATOM 398 C TYR A 29 -0.130 6.440 -8.392 1.00 74.01 C ATOM 399 O TYR A 29 -0.041 6.092 -7.216 1.00 21.41 O ATOM 400 CB TYR A 29 -2.248 5.218 -8.922 1.00 42.54 C ATOM 401 CG TYR A 29 -3.048 4.388 -9.900 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.768 3.278 -9.472 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.084 4.711 -11.250 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.499 2.516 -10.362 1.00 13.32 C ATOM 405 CE2 TYR A 29 -3.814 3.955 -12.146 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.521 2.858 -11.698 1.00 13.41 C ATOM 407 OH TYR A 29 -5.248 2.103 -12.588 1.00 30.43 O ATOM 0 H TYR A 29 0.177 3.824 -8.841 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.919 6.120 -10.352 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.169 4.677 -7.979 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.789 6.142 -8.715 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.755 3.007 -8.427 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -2.532 5.568 -11.605 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -5.051 1.656 -10.013 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -3.831 4.221 -13.193 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.356 2.599 -13.426 1.00 30.43 H new ATOM 417 N GLY A 30 0.377 7.581 -8.849 1.00 73.23 N ATOM 418 CA GLY A 30 1.076 8.491 -7.960 1.00 75.55 C ATOM 419 C GLY A 30 2.498 8.049 -7.678 1.00 55.41 C ATOM 420 O GLY A 30 3.078 7.248 -8.412 1.00 44.54 O ATOM 0 H GLY A 30 0.316 7.891 -9.819 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.090 9.487 -8.402 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.529 8.567 -7.020 1.00 75.55 H new ATOM 424 N PRO A 31 3.082 8.580 -6.594 1.00 73.33 N ATOM 425 CA PRO A 31 4.454 8.250 -6.194 1.00 43.14 C ATOM 426 C PRO A 31 4.580 6.819 -5.683 1.00 12.34 C ATOM 427 O PRO A 31 5.680 6.271 -5.614 1.00 71.01 O ATOM 428 CB PRO A 31 4.743 9.247 -5.068 1.00 11.54 C ATOM 429 CG PRO A 31 3.405 9.593 -4.515 1.00 21.14 C ATOM 430 CD PRO A 31 2.451 9.542 -5.675 1.00 72.01 C ATOM 0 HA PRO A 31 5.150 8.316 -7.030 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.385 8.807 -4.305 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.256 10.132 -5.445 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.111 8.889 -3.737 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.415 10.584 -4.061 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.460 9.211 -5.366 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.330 10.521 -6.139 1.00 72.01 H new ATOM 438 N GLN A 32 3.449 6.220 -5.326 1.00 24.42 N ATOM 439 CA GLN A 32 3.435 4.853 -4.821 1.00 72.22 C ATOM 440 C GLN A 32 2.660 3.934 -5.760 1.00 34.31 C ATOM 441 O GLN A 32 1.628 4.319 -6.311 1.00 54.23 O ATOM 442 CB GLN A 32 2.818 4.810 -3.422 1.00 24.33 C ATOM 443 CG GLN A 32 3.511 5.724 -2.424 1.00 54.33 C ATOM 444 CD GLN A 32 2.585 6.186 -1.316 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.366 6.237 -1.490 1.00 63.11 O ATOM 446 NE2 GLN A 32 3.158 6.527 -0.168 1.00 54.22 N ATOM 0 H GLN A 32 2.530 6.660 -5.377 1.00 24.42 H new ATOM 0 HA GLN A 32 4.465 4.502 -4.767 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.767 5.089 -3.489 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.853 3.786 -3.050 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.361 5.200 -1.987 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.907 6.594 -2.948 1.00 54.33 H new ATOM 0 HE21 GLN A 32 4.171 6.470 -0.067 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.585 6.846 0.613 1.00 54.22 H new ATOM 455 N CYS A 33 3.162 2.717 -5.937 1.00 31.22 N ATOM 456 CA CYS A 33 2.518 1.743 -6.809 1.00 4.23 C ATOM 457 C CYS A 33 1.295 1.131 -6.132 1.00 42.43 C ATOM 458 O CYS A 33 1.381 0.620 -5.014 1.00 3.41 O ATOM 459 CB CYS A 33 3.507 0.640 -7.194 1.00 45.11 C ATOM 460 SG CYS A 33 2.748 -0.764 -8.073 1.00 44.02 S ATOM 0 H CYS A 33 4.014 2.382 -5.487 1.00 31.22 H new ATOM 0 HA CYS A 33 2.191 2.260 -7.711 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.287 1.069 -7.822 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.992 0.270 -6.291 1.00 45.11 H new ATOM 465 N LEU A 34 0.157 1.186 -6.816 1.00 13.22 N ATOM 466 CA LEU A 34 -1.084 0.638 -6.282 1.00 63.23 C ATOM 467 C LEU A 34 -1.579 -0.523 -7.137 1.00 51.42 C ATOM 468 O LEU A 34 -1.994 -0.333 -8.281 1.00 24.01 O ATOM 469 CB LEU A 34 -2.156 1.727 -6.210 1.00 32.10 C ATOM 470 CG LEU A 34 -1.693 3.091 -5.696 1.00 43.54 C ATOM 471 CD1 LEU A 34 -2.874 4.042 -5.570 1.00 14.04 C ATOM 472 CD2 LEU A 34 -0.981 2.944 -4.359 1.00 70.22 C ATOM 0 H LEU A 34 0.069 1.605 -7.742 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.885 0.266 -5.277 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.578 1.860 -7.206 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -2.962 1.373 -5.567 1.00 32.10 H new ATOM 0 HG LEU A 34 -0.989 3.509 -6.416 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.526 5.008 -5.203 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.342 4.172 -6.546 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.601 3.629 -4.871 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -0.659 3.925 -4.009 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -1.662 2.504 -3.630 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.112 2.298 -4.479 1.00 70.22 H new ATOM 484 N CYS A 35 -1.534 -1.727 -6.576 1.00 55.40 N ATOM 485 CA CYS A 35 -1.979 -2.919 -7.286 1.00 1.13 C ATOM 486 C CYS A 35 -3.486 -2.877 -7.529 1.00 11.13 C ATOM 487 O CYS A 35 -4.279 -3.059 -6.606 1.00 45.25 O ATOM 488 CB CYS A 35 -1.616 -4.176 -6.493 1.00 3.52 C ATOM 489 SG CYS A 35 0.117 -4.225 -5.933 1.00 24.35 S ATOM 0 H CYS A 35 -1.193 -1.902 -5.631 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.473 -2.946 -8.251 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.270 -4.246 -5.624 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.812 -5.052 -7.111 1.00 3.52 H new ATOM 494 N ARG A 36 -3.870 -2.636 -8.778 1.00 44.14 N ATOM 495 CA ARG A 36 -5.280 -2.569 -9.143 1.00 13.02 C ATOM 496 C ARG A 36 -6.017 -3.831 -8.704 1.00 4.24 C ATOM 497 O ARG A 36 -7.236 -3.824 -8.537 1.00 54.12 O ATOM 498 CB ARG A 36 -5.429 -2.378 -10.654 1.00 3.14 C ATOM 499 CG ARG A 36 -4.862 -3.527 -11.472 1.00 65.30 C ATOM 500 CD ARG A 36 -5.708 -3.804 -12.705 1.00 44.00 C ATOM 501 NE ARG A 36 -5.260 -3.032 -13.860 1.00 13.52 N ATOM 502 CZ ARG A 36 -5.693 -3.242 -15.098 1.00 42.43 C ATOM 503 NH1 ARG A 36 -6.581 -4.197 -15.340 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -5.239 -2.497 -16.098 1.00 4.52 N ATOM 0 H ARG A 36 -3.225 -2.484 -9.554 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.722 -1.715 -8.630 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.486 -2.259 -10.894 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -4.930 -1.454 -10.946 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -3.842 -3.291 -11.775 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -4.812 -4.424 -10.855 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -5.667 -4.867 -12.942 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -6.750 -3.565 -12.491 1.00 44.00 H new ATOM 0 HE ARG A 36 -4.577 -2.290 -13.708 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -6.933 -4.772 -14.575 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -6.912 -4.356 -16.292 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -4.556 -1.761 -15.917 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -5.573 -2.660 -17.048 1.00 4.52 H new