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+ -156:sc= 0.518 (180deg=-0.624) USER MOD Set 1.2: A 29 TYR OH : rot 180:sc= -0.0266 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 Set 3.1: A 3 MET CE :methyl -139:sc= -2.54 (180deg=-2.06) USER MOD Set 3.2: A 12 MET CE :methyl -152:sc= -3.38 (180deg=-2.77!) USER MOD Single : A 1 MET CE :methyl 142:sc= 0 (180deg=-1.37!) USER MOD Single : A 1 MET N :NH3+ 135:sc= -0.124 (180deg=-0.952) 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+ 168:sc= -0.0749 (180deg=-0.344) USER MOD Single : A 32 GLN : amide:sc= -1.39 K(o=-1.4,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.563 0.238 0.039 1.00 61.14 N ATOM 2 CA MET A 1 2.162 0.095 -1.283 1.00 54.30 C ATOM 3 C MET A 1 3.280 -0.942 -1.264 1.00 10.41 C ATOM 4 O MET A 1 4.074 -0.995 -0.323 1.00 3.43 O ATOM 5 CB MET A 1 2.705 1.440 -1.770 1.00 20.22 C ATOM 6 CG MET A 1 3.731 2.056 -0.833 1.00 1.40 C ATOM 7 SD MET A 1 5.424 1.627 -1.279 1.00 51.55 S ATOM 8 CE MET A 1 6.289 3.121 -0.803 1.00 35.22 C ATOM 0 H1 MET A 1 1.443 1.247 0.259 1.00 61.14 H new ATOM 0 H2 MET A 1 0.635 -0.232 0.052 1.00 61.14 H new ATOM 0 H3 MET A 1 2.183 -0.200 0.750 1.00 61.14 H new ATOM 0 HA MET A 1 1.387 -0.245 -1.970 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.157 1.306 -2.753 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.874 2.135 -1.893 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.621 3.140 -0.842 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.532 1.724 0.186 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.256 2.860 -0.373 1.00 35.22 H new ATOM 0 HE2 MET A 1 6.440 3.749 -1.681 1.00 35.22 H new ATOM 0 HE3 MET A 1 5.698 3.664 -0.065 1.00 35.22 H new ATOM 18 N CYS A 2 3.339 -1.764 -2.306 1.00 65.22 N ATOM 19 CA CYS A 2 4.360 -2.798 -2.409 1.00 20.05 C ATOM 20 C CYS A 2 5.723 -2.190 -2.724 1.00 4.54 C ATOM 21 O CYS A 2 6.750 -2.651 -2.228 1.00 4.35 O ATOM 22 CB CYS A 2 3.980 -3.813 -3.489 1.00 63.23 C ATOM 23 SG CYS A 2 5.005 -5.320 -3.487 1.00 13.21 S ATOM 0 H CYS A 2 2.690 -1.733 -3.092 1.00 65.22 H new ATOM 0 HA CYS A 2 4.424 -3.307 -1.447 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.936 -4.096 -3.355 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.058 -3.335 -4.465 1.00 63.23 H new ATOM 28 N MET A 3 5.723 -1.150 -3.552 1.00 45.01 N ATOM 29 CA MET A 3 6.958 -0.476 -3.933 1.00 52.23 C ATOM 30 C MET A 3 6.672 0.921 -4.474 1.00 23.10 C ATOM 31 O MET A 3 5.585 1.206 -4.979 1.00 20.11 O ATOM 32 CB MET A 3 7.711 -1.299 -4.981 1.00 74.12 C ATOM 33 CG MET A 3 7.152 -1.148 -6.386 1.00 63.41 C ATOM 34 SD MET A 3 8.077 -2.102 -7.607 1.00 2.44 S ATOM 35 CE MET A 3 9.732 -1.469 -7.347 1.00 45.55 C ATOM 0 H MET A 3 4.881 -0.756 -3.972 1.00 45.01 H new ATOM 0 HA MET A 3 7.579 -0.380 -3.043 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.759 -1.000 -4.981 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.679 -2.351 -4.697 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.110 -1.467 -6.395 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.165 -0.095 -6.667 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.224 -1.330 -8.310 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.678 -0.513 -6.826 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.303 -2.178 -6.747 1.00 45.55 H new ATOM 45 N PRO A 4 7.667 1.813 -4.369 1.00 22.41 N ATOM 46 CA PRO A 4 7.545 3.195 -4.844 1.00 23.31 C ATOM 47 C PRO A 4 7.497 3.283 -6.365 1.00 1.05 C ATOM 48 O PRO A 4 8.355 2.735 -7.057 1.00 42.21 O ATOM 49 CB PRO A 4 8.814 3.867 -4.310 1.00 25.11 C ATOM 50 CG PRO A 4 9.794 2.755 -4.155 1.00 51.45 C ATOM 51 CD PRO A 4 8.989 1.543 -3.779 1.00 11.41 C ATOM 0 HA PRO A 4 6.622 3.663 -4.503 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.182 4.625 -5.001 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.628 4.366 -3.359 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.343 2.587 -5.082 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.530 2.988 -3.386 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.428 0.629 -4.179 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.929 1.421 -2.698 1.00 11.41 H new ATOM 59 N CYS A 5 6.487 3.977 -6.881 1.00 4.23 N ATOM 60 CA CYS A 5 6.326 4.138 -8.321 1.00 74.20 C ATOM 61 C CYS A 5 6.756 5.532 -8.764 1.00 64.10 C ATOM 62 O CYS A 5 6.968 6.421 -7.938 1.00 15.51 O ATOM 63 CB CYS A 5 4.870 3.888 -8.722 1.00 42.42 C ATOM 64 SG CYS A 5 4.676 3.031 -10.318 1.00 30.21 S ATOM 0 H CYS A 5 5.768 4.437 -6.323 1.00 4.23 H new ATOM 0 HA CYS A 5 6.964 3.407 -8.818 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.386 3.298 -7.944 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.348 4.844 -8.769 1.00 42.42 H new ATOM 69 N PHE A 6 6.882 5.719 -10.073 1.00 61.31 N ATOM 70 CA PHE A 6 7.286 7.005 -10.628 1.00 11.13 C ATOM 71 C PHE A 6 6.592 7.266 -11.961 1.00 22.31 C ATOM 72 O PHE A 6 6.735 6.495 -12.911 1.00 51.14 O ATOM 73 CB PHE A 6 8.805 7.049 -10.814 1.00 13.01 C ATOM 74 CG PHE A 6 9.563 7.175 -9.523 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.034 8.407 -9.098 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.806 6.061 -8.735 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.731 8.527 -7.911 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.502 6.174 -7.547 1.00 22.35 C ATOM 79 CZ PHE A 6 10.967 7.408 -7.135 1.00 34.35 C ATOM 0 H PHE A 6 6.710 4.995 -10.770 1.00 61.31 H new ATOM 0 HA PHE A 6 6.989 7.784 -9.926 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.127 6.143 -11.328 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.060 7.890 -11.459 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.854 9.284 -9.702 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.447 5.093 -9.053 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.091 9.493 -7.590 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.682 5.299 -6.941 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.514 7.498 -6.208 1.00 34.35 H new ATOM 89 N THR A 7 5.838 8.359 -12.025 1.00 52.30 N ATOM 90 CA THR A 7 5.120 8.722 -13.240 1.00 12.52 C ATOM 91 C THR A 7 6.085 9.106 -14.356 1.00 73.14 C ATOM 92 O THR A 7 5.843 8.815 -15.528 1.00 53.32 O ATOM 93 CB THR A 7 4.149 9.892 -12.990 1.00 60.31 C ATOM 94 OG1 THR A 7 4.875 11.045 -12.553 1.00 62.32 O ATOM 95 CG2 THR A 7 3.107 9.517 -11.949 1.00 21.32 C ATOM 0 H THR A 7 5.709 9.008 -11.249 1.00 52.30 H new ATOM 0 HA THR A 7 4.549 7.844 -13.544 1.00 12.52 H new ATOM 0 HB THR A 7 3.638 10.118 -13.926 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.251 11.785 -12.398 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.433 10.359 -11.789 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.537 8.656 -12.299 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.603 9.267 -11.011 1.00 21.32 H new ATOM 103 N THR A 8 7.180 9.761 -13.984 1.00 1.00 N ATOM 104 CA THR A 8 8.182 10.185 -14.954 1.00 60.33 C ATOM 105 C THR A 8 8.987 8.998 -15.469 1.00 53.42 C ATOM 106 O THR A 8 9.564 9.051 -16.555 1.00 64.45 O ATOM 107 CB THR A 8 9.148 11.222 -14.348 1.00 54.50 C ATOM 108 OG1 THR A 8 10.100 11.639 -15.332 1.00 44.03 O ATOM 109 CG2 THR A 8 9.876 10.643 -13.143 1.00 4.11 C ATOM 0 H THR A 8 7.396 10.009 -13.018 1.00 1.00 H new ATOM 0 HA THR A 8 7.643 10.642 -15.784 1.00 60.33 H new ATOM 0 HB THR A 8 8.564 12.083 -14.021 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.709 12.299 -14.939 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.552 11.392 -12.732 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.150 10.354 -12.383 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.448 9.767 -13.450 1.00 4.11 H new ATOM 117 N ASP A 9 9.020 7.927 -14.684 1.00 21.34 N ATOM 118 CA ASP A 9 9.753 6.725 -15.062 1.00 12.04 C ATOM 119 C ASP A 9 8.874 5.790 -15.888 1.00 61.42 C ATOM 120 O ASP A 9 7.732 5.511 -15.522 1.00 12.44 O ATOM 121 CB ASP A 9 10.262 5.998 -13.816 1.00 52.22 C ATOM 122 CG ASP A 9 11.139 6.880 -12.949 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.520 6.438 -11.846 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.444 8.015 -13.375 1.00 44.10 O1- ATOM 0 H ASP A 9 8.548 7.867 -13.782 1.00 21.34 H new ATOM 0 HA ASP A 9 10.606 7.026 -15.671 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.412 5.648 -13.230 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.826 5.115 -14.119 1.00 52.22 H new ATOM 129 N HIS A 10 9.414 5.309 -17.003 1.00 43.01 N ATOM 130 CA HIS A 10 8.680 4.405 -17.880 1.00 62.24 C ATOM 131 C HIS A 10 8.988 2.950 -17.544 1.00 53.43 C ATOM 132 O HIS A 10 8.115 2.086 -17.626 1.00 31.54 O ATOM 133 CB HIS A 10 9.026 4.687 -19.343 1.00 31.21 C ATOM 134 CG HIS A 10 8.358 5.910 -19.892 1.00 13.22 C ATOM 135 ND1 HIS A 10 7.048 5.924 -20.321 1.00 61.15 N ATOM 136 CD2 HIS A 10 8.827 7.166 -20.079 1.00 41.34 C ATOM 137 CE1 HIS A 10 6.740 7.134 -20.750 1.00 72.53 C ATOM 138 NE2 HIS A 10 7.802 7.908 -20.613 1.00 64.11 N ATOM 0 H HIS A 10 10.358 5.530 -17.320 1.00 43.01 H new ATOM 0 HA HIS A 10 7.615 4.576 -17.726 1.00 62.24 H new ATOM 0 HB2 HIS A 10 10.106 4.800 -19.437 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.742 3.826 -19.947 1.00 31.21 H new ATOM 0 HD2 HIS A 10 9.822 7.519 -19.851 1.00 41.34 H new ATOM 0 HE1 HIS A 10 5.783 7.439 -21.146 1.00 72.53 H new ATOM 0 HE2 HIS A 10 7.852 8.896 -20.863 1.00 64.11 H new ATOM 146 N GLN A 11 10.235 2.687 -17.165 1.00 53.33 N ATOM 147 CA GLN A 11 10.658 1.336 -16.817 1.00 74.14 C ATOM 148 C GLN A 11 10.261 0.992 -15.385 1.00 32.21 C ATOM 149 O GLN A 11 10.273 -0.173 -14.990 1.00 21.34 O ATOM 150 CB GLN A 11 12.171 1.192 -16.987 1.00 43.54 C ATOM 151 CG GLN A 11 12.971 2.237 -16.226 1.00 43.54 C ATOM 152 CD GLN A 11 14.392 1.794 -15.944 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.633 0.955 -15.075 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.345 2.357 -16.678 1.00 34.11 N ATOM 0 H GLN A 11 10.969 3.391 -17.091 1.00 53.33 H new ATOM 0 HA GLN A 11 10.156 0.642 -17.491 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.473 0.200 -16.651 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.417 1.259 -18.047 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.991 3.163 -16.801 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.470 2.457 -15.284 1.00 43.54 H new ATOM 0 HE21 GLN A 11 15.101 3.048 -17.388 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.321 2.098 -16.532 1.00 34.11 H new ATOM 163 N MET A 12 9.909 2.014 -14.613 1.00 45.43 N ATOM 164 CA MET A 12 9.507 1.820 -13.225 1.00 41.10 C ATOM 165 C MET A 12 8.221 1.003 -13.141 1.00 14.12 C ATOM 166 O MET A 12 8.095 0.111 -12.302 1.00 20.41 O ATOM 167 CB MET A 12 9.313 3.170 -12.533 1.00 13.42 C ATOM 168 CG MET A 12 8.884 3.053 -11.080 1.00 3.42 C ATOM 169 SD MET A 12 10.242 2.582 -9.990 1.00 34.23 S ATOM 170 CE MET A 12 9.541 1.149 -9.176 1.00 44.15 C ATOM 0 H MET A 12 9.894 2.985 -14.925 1.00 45.43 H new ATOM 0 HA MET A 12 10.300 1.271 -12.717 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.246 3.732 -12.584 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.565 3.744 -13.079 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.472 4.006 -10.749 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.086 2.315 -10.999 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.983 1.041 -8.186 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.463 1.276 -9.080 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.750 0.257 -9.766 1.00 44.15 H new ATOM 180 N ALA A 13 7.270 1.314 -14.014 1.00 20.32 N ATOM 181 CA ALA A 13 5.994 0.608 -14.038 1.00 61.02 C ATOM 182 C ALA A 13 6.205 -0.902 -14.098 1.00 65.44 C ATOM 183 O ALA A 13 5.438 -1.668 -13.514 1.00 61.00 O ATOM 184 CB ALA A 13 5.156 1.074 -15.220 1.00 41.50 C ATOM 0 H ALA A 13 7.358 2.050 -14.715 1.00 20.32 H new ATOM 0 HA ALA A 13 5.460 0.838 -13.116 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.206 0.539 -15.226 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.969 2.144 -15.134 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.692 0.873 -16.148 1.00 41.50 H new ATOM 190 N ARG A 14 7.246 -1.322 -14.809 1.00 61.42 N ATOM 191 CA ARG A 14 7.555 -2.740 -14.947 1.00 4.12 C ATOM 192 C ARG A 14 7.622 -3.417 -13.581 1.00 73.12 C ATOM 193 O ARG A 14 6.953 -4.422 -13.340 1.00 51.32 O ATOM 194 CB ARG A 14 8.881 -2.925 -15.686 1.00 70.30 C ATOM 195 CG ARG A 14 8.987 -4.250 -16.424 1.00 3.53 C ATOM 196 CD ARG A 14 8.284 -4.195 -17.771 1.00 31.05 C ATOM 197 NE ARG A 14 9.037 -3.416 -18.750 1.00 71.02 N ATOM 198 CZ ARG A 14 8.594 -3.148 -19.973 1.00 73.14 C ATOM 199 NH1 ARG A 14 7.408 -3.594 -20.365 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 9.337 -2.432 -20.807 1.00 43.21 N ATOM 0 H ARG A 14 7.890 -0.700 -15.298 1.00 61.42 H new ATOM 0 HA ARG A 14 6.757 -3.206 -15.525 1.00 4.12 H new ATOM 0 HB2 ARG A 14 9.006 -2.110 -16.399 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.700 -2.851 -14.970 1.00 70.30 H new ATOM 0 HG2 ARG A 14 10.037 -4.503 -16.570 1.00 3.53 H new ATOM 0 HG3 ARG A 14 8.550 -5.042 -15.816 1.00 3.53 H new ATOM 0 HD2 ARG A 14 8.141 -5.208 -18.147 1.00 31.05 H new ATOM 0 HD3 ARG A 14 7.293 -3.759 -17.645 1.00 31.05 H new ATOM 0 HE ARG A 14 9.953 -3.058 -18.480 1.00 71.02 H new ATOM 0 HH11 ARG A 14 6.834 -4.144 -19.727 1.00 12.21 H new ATOM 0 HH12 ARG A 14 7.070 -3.387 -21.305 1.00 12.21 H new ATOM 0 HH21 ARG A 14 10.249 -2.087 -20.509 1.00 43.21 H new ATOM 0 HH22 ARG A 14 8.996 -2.227 -21.746 1.00 43.21 H new ATOM 214 N LYS A 15 8.435 -2.858 -12.690 1.00 53.05 N ATOM 215 CA LYS A 15 8.591 -3.406 -11.348 1.00 32.42 C ATOM 216 C LYS A 15 7.289 -3.294 -10.560 1.00 33.31 C ATOM 217 O LYS A 15 6.899 -4.224 -9.852 1.00 53.12 O ATOM 218 CB LYS A 15 9.713 -2.679 -10.604 1.00 1.14 C ATOM 219 CG LYS A 15 11.074 -2.826 -11.262 1.00 62.52 C ATOM 220 CD LYS A 15 12.033 -1.737 -10.812 1.00 62.43 C ATOM 221 CE LYS A 15 11.883 -0.480 -11.655 1.00 42.23 C ATOM 222 NZ LYS A 15 13.203 0.117 -12.001 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.996 -2.026 -12.874 1.00 53.05 H new ATOM 0 HA LYS A 15 8.850 -4.461 -11.442 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.465 -1.620 -10.535 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.768 -3.061 -9.585 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.492 -3.803 -11.020 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.961 -2.787 -12.345 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.849 -1.498 -9.765 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.058 -2.102 -10.880 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.342 -0.719 -12.570 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.284 0.252 -11.112 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 13.058 0.971 -12.576 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.710 0.369 -11.128 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.765 -0.572 -12.541 1.00 31.31 H new ATOM 236 N CYS A 16 6.622 -2.153 -10.689 1.00 3.31 N ATOM 237 CA CYS A 16 5.363 -1.920 -9.990 1.00 42.35 C ATOM 238 C CYS A 16 4.397 -3.081 -10.207 1.00 44.12 C ATOM 239 O CYS A 16 3.639 -3.447 -9.309 1.00 25.33 O ATOM 240 CB CYS A 16 4.725 -0.615 -10.468 1.00 33.01 C ATOM 241 SG CYS A 16 2.968 -0.437 -10.019 1.00 23.31 S ATOM 0 H CYS A 16 6.932 -1.375 -11.271 1.00 3.31 H new ATOM 0 HA CYS A 16 5.577 -1.843 -8.924 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.282 0.224 -10.050 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.820 -0.553 -11.552 1.00 33.01 H new ATOM 246 N ASP A 17 4.431 -3.654 -11.405 1.00 30.21 N ATOM 247 CA ASP A 17 3.559 -4.774 -11.741 1.00 74.33 C ATOM 248 C ASP A 17 4.079 -6.070 -11.127 1.00 20.44 C ATOM 249 O ASP A 17 3.300 -6.910 -10.674 1.00 54.11 O ATOM 250 CB ASP A 17 3.447 -4.924 -13.259 1.00 61.34 C ATOM 251 CG ASP A 17 3.231 -3.595 -13.958 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.585 -3.487 -15.151 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.705 -2.665 -13.312 1.00 73.12 O1- ATOM 0 H ASP A 17 5.052 -3.362 -12.159 1.00 30.21 H new ATOM 0 HA ASP A 17 2.570 -4.569 -11.330 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.354 -5.390 -13.643 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.620 -5.594 -13.495 1.00 61.34 H new ATOM 258 N ASP A 18 5.398 -6.226 -11.115 1.00 1.53 N ATOM 259 CA ASP A 18 6.022 -7.420 -10.556 1.00 43.23 C ATOM 260 C ASP A 18 5.758 -7.519 -9.057 1.00 73.15 C ATOM 261 O ASP A 18 5.344 -8.566 -8.557 1.00 70.42 O ATOM 262 CB ASP A 18 7.528 -7.406 -10.821 1.00 12.25 C ATOM 263 CG ASP A 18 8.176 -8.748 -10.547 1.00 72.42 C ATOM 264 OD1 ASP A 18 9.285 -8.766 -9.973 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.574 -9.782 -10.907 1.00 1.52 O1- ATOM 0 H ASP A 18 6.056 -5.541 -11.486 1.00 1.53 H new ATOM 0 HA ASP A 18 5.584 -8.291 -11.043 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.709 -7.123 -11.858 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.997 -6.645 -10.197 1.00 12.25 H new ATOM 270 N CYS A 19 6.000 -6.425 -8.344 1.00 74.32 N ATOM 271 CA CYS A 19 5.791 -6.389 -6.902 1.00 61.35 C ATOM 272 C CYS A 19 4.375 -6.836 -6.547 1.00 64.12 C ATOM 273 O CYS A 19 4.156 -7.484 -5.523 1.00 71.41 O ATOM 274 CB CYS A 19 6.042 -4.979 -6.365 1.00 12.25 C ATOM 275 SG CYS A 19 6.607 -4.932 -4.633 1.00 61.50 S ATOM 0 H CYS A 19 6.342 -5.550 -8.742 1.00 74.32 H new ATOM 0 HA CYS A 19 6.498 -7.078 -6.439 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.787 -4.490 -6.992 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.123 -4.400 -6.452 1.00 12.25 H new ATOM 280 N CYS A 20 3.418 -6.484 -7.399 1.00 43.21 N ATOM 281 CA CYS A 20 2.024 -6.848 -7.177 1.00 13.54 C ATOM 282 C CYS A 20 1.804 -8.337 -7.428 1.00 3.21 C ATOM 283 O CYS A 20 0.904 -8.948 -6.853 1.00 31.20 O ATOM 284 CB CYS A 20 1.110 -6.025 -8.086 1.00 71.44 C ATOM 285 SG CYS A 20 1.103 -4.241 -7.716 1.00 62.14 S ATOM 0 H CYS A 20 3.583 -5.947 -8.250 1.00 43.21 H new ATOM 0 HA CYS A 20 1.779 -6.633 -6.137 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.420 -6.169 -9.121 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.092 -6.407 -8.002 1.00 71.44 H new ATOM 290 N GLY A 21 2.633 -8.914 -8.292 1.00 71.21 N ATOM 291 CA GLY A 21 2.513 -10.327 -8.605 1.00 63.31 C ATOM 292 C GLY A 21 3.278 -10.711 -9.855 1.00 31.25 C ATOM 293 O GLY A 21 4.310 -11.376 -9.780 1.00 4.44 O ATOM 0 H GLY A 21 3.385 -8.429 -8.781 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.880 -10.915 -7.763 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.461 -10.579 -8.735 1.00 63.31 H new ATOM 297 N GLY A 22 2.770 -10.292 -11.011 1.00 45.41 N ATOM 298 CA GLY A 22 3.424 -10.608 -12.266 1.00 34.14 C ATOM 299 C GLY A 22 3.183 -9.553 -13.328 1.00 73.32 C ATOM 300 O GLY A 22 2.387 -8.634 -13.131 1.00 61.24 O ATOM 0 H GLY A 22 1.917 -9.739 -11.099 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.496 -10.711 -12.098 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.064 -11.571 -12.627 1.00 34.14 H new ATOM 304 N LYS A 23 3.873 -9.681 -14.456 1.00 3.23 N ATOM 305 CA LYS A 23 3.730 -8.732 -15.553 1.00 20.35 C ATOM 306 C LYS A 23 2.263 -8.547 -15.927 1.00 22.43 C ATOM 307 O LYS A 23 1.591 -9.497 -16.329 1.00 2.32 O ATOM 308 CB LYS A 23 4.524 -9.208 -16.773 1.00 72.33 C ATOM 309 CG LYS A 23 4.536 -8.209 -17.917 1.00 64.12 C ATOM 310 CD LYS A 23 5.659 -8.500 -18.898 1.00 52.32 C ATOM 311 CE LYS A 23 5.550 -7.633 -20.144 1.00 45.02 C ATOM 312 NZ LYS A 23 5.427 -6.188 -19.804 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.538 -10.434 -14.634 1.00 3.23 H new ATOM 0 HA LYS A 23 4.125 -7.771 -15.222 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.551 -9.414 -16.470 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.101 -10.148 -17.127 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.579 -8.239 -18.438 1.00 64.12 H new ATOM 0 HG3 LYS A 23 4.651 -7.200 -17.520 1.00 64.12 H new ATOM 0 HD2 LYS A 23 6.620 -8.325 -18.415 1.00 52.32 H new ATOM 0 HD3 LYS A 23 5.632 -9.552 -19.182 1.00 52.32 H new ATOM 0 HE2 LYS A 23 6.429 -7.785 -20.771 1.00 45.02 H new ATOM 0 HE3 LYS A 23 4.684 -7.944 -20.728 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 5.559 -5.617 -20.663 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 4.483 -6.004 -19.407 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 6.153 -5.933 -19.104 1.00 51.44 H new ATOM 326 N GLY A 24 1.773 -7.319 -15.794 1.00 4.40 N ATOM 327 CA GLY A 24 0.388 -7.033 -16.123 1.00 75.05 C ATOM 328 C GLY A 24 -0.483 -6.887 -14.891 1.00 42.01 C ATOM 329 O GLY A 24 -1.559 -6.293 -14.951 1.00 52.53 O ATOM 0 H GLY A 24 2.310 -6.517 -15.464 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.339 -6.115 -16.709 1.00 75.05 H new ATOM 0 HA3 GLY A 24 -0.006 -7.833 -16.750 1.00 75.05 H new ATOM 333 N ARG A 25 -0.017 -7.431 -13.772 1.00 15.22 N ATOM 334 CA ARG A 25 -0.763 -7.361 -12.521 1.00 10.45 C ATOM 335 C ARG A 25 -0.341 -6.143 -11.704 1.00 52.41 C ATOM 336 O ARG A 25 0.820 -6.014 -11.316 1.00 73.24 O ATOM 337 CB ARG A 25 -0.549 -8.636 -11.702 1.00 71.43 C ATOM 338 CG ARG A 25 -0.588 -9.907 -12.535 1.00 22.35 C ATOM 339 CD ARG A 25 -1.175 -11.069 -11.750 1.00 4.34 C ATOM 340 NE ARG A 25 -1.690 -12.118 -12.626 1.00 25.31 N ATOM 341 CZ ARG A 25 -2.398 -13.155 -12.193 1.00 43.12 C ATOM 342 NH1 ARG A 25 -2.673 -13.282 -10.902 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -2.832 -14.068 -13.053 1.00 50.14 N ATOM 0 H ARG A 25 0.873 -7.925 -13.706 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.821 -7.266 -12.763 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.413 -8.574 -11.193 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.315 -8.694 -10.929 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.181 -9.737 -13.433 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.420 -10.160 -12.862 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.410 -11.487 -11.095 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -1.978 -10.705 -11.110 1.00 4.34 H new ATOM 0 HE ARG A 25 -1.495 -12.051 -13.625 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.341 -12.582 -10.239 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -3.217 -14.079 -10.572 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -2.622 -13.973 -14.047 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -3.376 -14.864 -12.720 1.00 50.14 H new ATOM 357 N GLY A 26 -1.292 -5.250 -11.447 1.00 12.23 N ATOM 358 CA GLY A 26 -1.000 -4.055 -10.678 1.00 3.25 C ATOM 359 C GLY A 26 -1.112 -2.791 -11.507 1.00 24.32 C ATOM 360 O GLY A 26 -1.234 -2.851 -12.731 1.00 11.13 O ATOM 0 H GLY A 26 -2.260 -5.333 -11.758 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.686 -3.994 -9.833 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.007 -4.128 -10.267 1.00 3.25 H new ATOM 364 N LYS A 27 -1.070 -1.643 -10.841 1.00 24.11 N ATOM 365 CA LYS A 27 -1.169 -0.357 -11.523 1.00 32.04 C ATOM 366 C LYS A 27 -0.286 0.687 -10.846 1.00 61.25 C ATOM 367 O LYS A 27 0.066 0.550 -9.674 1.00 41.23 O ATOM 368 CB LYS A 27 -2.622 0.123 -11.544 1.00 32.44 C ATOM 369 CG LYS A 27 -3.469 -0.547 -12.612 1.00 22.41 C ATOM 370 CD LYS A 27 -4.943 -0.540 -12.241 1.00 55.25 C ATOM 371 CE LYS A 27 -5.822 -0.818 -13.449 1.00 3.41 C ATOM 372 NZ LYS A 27 -5.675 0.232 -14.495 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.968 -1.576 -9.828 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.823 -0.490 -12.548 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.071 -0.061 -10.568 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.637 1.201 -11.704 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -3.330 -0.033 -13.563 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -3.133 -1.574 -12.752 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -5.130 -1.291 -11.473 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -5.207 0.427 -11.812 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -5.563 -1.789 -13.871 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -6.864 -0.874 -13.135 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -6.530 0.255 -15.086 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -5.543 1.158 -14.041 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -4.849 0.017 -15.089 1.00 54.24 H new ATOM 386 N CYS A 28 0.065 1.730 -11.590 1.00 33.30 N ATOM 387 CA CYS A 28 0.904 2.799 -11.062 1.00 64.20 C ATOM 388 C CYS A 28 0.104 4.086 -10.893 1.00 13.13 C ATOM 389 O CYS A 28 -0.265 4.733 -11.874 1.00 62.20 O ATOM 390 CB CYS A 28 2.097 3.044 -11.988 1.00 65.11 C ATOM 391 SG CYS A 28 3.332 4.203 -11.320 1.00 14.21 S ATOM 0 H CYS A 28 -0.219 1.858 -12.561 1.00 33.30 H new ATOM 0 HA CYS A 28 1.270 2.489 -10.083 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.584 2.091 -12.195 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.731 3.429 -12.940 1.00 65.11 H new ATOM 396 N TYR A 29 -0.161 4.452 -9.644 1.00 12.13 N ATOM 397 CA TYR A 29 -0.919 5.662 -9.347 1.00 54.10 C ATOM 398 C TYR A 29 -0.198 6.515 -8.309 1.00 74.01 C ATOM 399 O TYR A 29 -0.127 6.156 -7.134 1.00 21.41 O ATOM 400 CB TYR A 29 -2.319 5.301 -8.845 1.00 42.54 C ATOM 401 CG TYR A 29 -3.157 4.567 -9.866 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.670 3.305 -9.596 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.440 5.137 -11.101 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.436 2.630 -10.526 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.207 4.471 -12.037 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.702 3.217 -11.746 1.00 13.41 C ATOM 407 OH TYR A 29 -5.467 2.549 -12.674 1.00 30.43 O ATOM 0 H TYR A 29 0.138 3.929 -8.821 1.00 12.13 H new ATOM 0 HA TYR A 29 -1.008 6.240 -10.267 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.227 4.684 -7.951 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.837 6.214 -8.551 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.466 2.843 -8.641 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.053 6.118 -11.333 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.825 1.648 -10.300 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.418 4.930 -12.992 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.561 3.101 -13.479 1.00 30.43 H new ATOM 417 N GLY A 30 0.336 7.650 -8.751 1.00 73.23 N ATOM 418 CA GLY A 30 1.044 8.538 -7.848 1.00 75.55 C ATOM 419 C GLY A 30 2.473 8.097 -7.603 1.00 55.41 C ATOM 420 O GLY A 30 3.044 7.315 -8.365 1.00 44.54 O ATOM 0 H GLY A 30 0.291 7.970 -9.718 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.044 9.547 -8.261 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.513 8.583 -6.897 1.00 75.55 H new ATOM 424 N PRO A 31 3.074 8.603 -6.516 1.00 73.33 N ATOM 425 CA PRO A 31 4.453 8.270 -6.147 1.00 43.14 C ATOM 426 C PRO A 31 4.595 6.827 -5.674 1.00 12.34 C ATOM 427 O PRO A 31 5.696 6.279 -5.647 1.00 71.01 O ATOM 428 CB PRO A 31 4.759 9.241 -5.004 1.00 11.54 C ATOM 429 CG PRO A 31 3.428 9.567 -4.418 1.00 21.14 C ATOM 430 CD PRO A 31 2.454 9.538 -5.563 1.00 72.01 C ATOM 0 HA PRO A 31 5.134 8.359 -6.993 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.417 8.786 -4.264 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.261 10.137 -5.369 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.151 8.843 -3.652 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.441 10.547 -3.941 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.470 9.193 -5.245 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.319 10.527 -6.001 1.00 72.01 H new ATOM 438 N GLN A 32 3.474 6.219 -5.302 1.00 24.42 N ATOM 439 CA GLN A 32 3.474 4.840 -4.829 1.00 72.22 C ATOM 440 C GLN A 32 2.718 3.934 -5.793 1.00 34.31 C ATOM 441 O GLN A 32 1.773 4.365 -6.457 1.00 54.23 O ATOM 442 CB GLN A 32 2.850 4.755 -3.435 1.00 24.33 C ATOM 443 CG GLN A 32 3.615 5.535 -2.377 1.00 54.33 C ATOM 444 CD GLN A 32 2.896 5.569 -1.043 1.00 11.12 C ATOM 445 OE1 GLN A 32 2.006 4.759 -0.784 1.00 63.11 O ATOM 446 NE2 GLN A 32 3.279 6.509 -0.188 1.00 54.22 N ATOM 0 H GLN A 32 2.554 6.659 -5.319 1.00 24.42 H new ATOM 0 HA GLN A 32 4.509 4.502 -4.777 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.827 5.128 -3.481 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.795 3.709 -3.134 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.600 5.088 -2.243 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.773 6.555 -2.726 1.00 54.33 H new ATOM 0 HE21 GLN A 32 4.021 7.160 -0.444 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.831 6.581 0.726 1.00 54.22 H new ATOM 455 N CYS A 33 3.137 2.675 -5.868 1.00 31.22 N ATOM 456 CA CYS A 33 2.499 1.706 -6.752 1.00 4.23 C ATOM 457 C CYS A 33 1.297 1.059 -6.073 1.00 42.43 C ATOM 458 O CYS A 33 1.404 0.532 -4.965 1.00 3.41 O ATOM 459 CB CYS A 33 3.502 0.630 -7.172 1.00 45.11 C ATOM 460 SG CYS A 33 2.759 -0.771 -8.067 1.00 44.02 S ATOM 0 H CYS A 33 3.917 2.301 -5.327 1.00 31.22 H new ATOM 0 HA CYS A 33 2.151 2.235 -7.639 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.265 1.086 -7.802 1.00 45.11 H new ATOM 0 HB3 CYS A 33 4.007 0.252 -6.283 1.00 45.11 H new ATOM 465 N LEU A 34 0.151 1.102 -6.744 1.00 13.22 N ATOM 466 CA LEU A 34 -1.074 0.520 -6.207 1.00 63.23 C ATOM 467 C LEU A 34 -1.529 -0.666 -7.051 1.00 51.42 C ATOM 468 O LEU A 34 -1.800 -0.526 -8.244 1.00 24.01 O ATOM 469 CB LEU A 34 -2.181 1.574 -6.150 1.00 32.10 C ATOM 470 CG LEU A 34 -1.764 2.959 -5.655 1.00 43.54 C ATOM 471 CD1 LEU A 34 -2.964 3.892 -5.606 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.106 2.860 -4.286 1.00 70.22 C ATOM 0 H LEU A 34 0.045 1.534 -7.662 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.866 0.166 -5.197 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.606 1.680 -7.148 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -2.976 1.203 -5.503 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.038 3.371 -6.356 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.648 4.873 -5.251 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.392 3.987 -6.604 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.714 3.485 -4.927 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -0.816 3.855 -3.949 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -1.809 2.427 -3.575 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.221 2.227 -4.352 1.00 70.22 H new ATOM 484 N CYS A 35 -1.611 -1.835 -6.424 1.00 55.40 N ATOM 485 CA CYS A 35 -2.034 -3.047 -7.114 1.00 1.13 C ATOM 486 C CYS A 35 -3.552 -3.084 -7.266 1.00 11.13 C ATOM 487 O CYS A 35 -4.282 -2.512 -6.456 1.00 45.25 O ATOM 488 CB CYS A 35 -1.556 -4.286 -6.355 1.00 3.52 C ATOM 489 SG CYS A 35 0.200 -4.232 -5.875 1.00 24.35 S ATOM 0 H CYS A 35 -1.389 -1.968 -5.437 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.586 -3.044 -8.108 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.163 -4.406 -5.458 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.725 -5.166 -6.975 1.00 3.52 H new ATOM 494 N ARG A 36 -4.021 -3.761 -8.310 1.00 44.14 N ATOM 495 CA ARG A 36 -5.452 -3.873 -8.568 1.00 13.02 C ATOM 496 C ARG A 36 -6.052 -5.050 -7.806 1.00 4.24 C ATOM 497 O ARG A 36 -5.330 -5.846 -7.205 1.00 54.12 O ATOM 498 CB ARG A 36 -5.708 -4.036 -10.068 1.00 3.14 C ATOM 499 CG ARG A 36 -5.125 -5.313 -10.649 1.00 65.30 C ATOM 500 CD ARG A 36 -5.458 -5.456 -12.126 1.00 44.00 C ATOM 501 NE ARG A 36 -4.800 -6.613 -12.727 1.00 13.52 N ATOM 502 CZ ARG A 36 -5.148 -7.129 -13.901 1.00 42.43 C ATOM 503 NH1 ARG A 36 -6.140 -6.592 -14.597 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -4.501 -8.184 -14.381 1.00 4.52 N ATOM 0 H ARG A 36 -3.431 -4.240 -8.990 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.932 -2.958 -8.221 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.783 -4.022 -10.248 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -5.285 -3.181 -10.595 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.043 -5.313 -10.517 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -5.513 -6.173 -10.103 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -6.537 -5.550 -12.247 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -5.156 -4.552 -12.655 1.00 44.00 H new ATOM 0 HE ARG A 36 -4.031 -7.049 -12.218 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -6.638 -5.781 -14.232 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -6.405 -6.990 -15.498 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -3.736 -8.599 -13.849 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -4.769 -8.580 -15.282 1.00 4.52 H new