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 -138:sc= -2.77 (180deg=-2.58) USER MOD Set 1.2: A 12 MET CE :methyl -129:sc= -3.68! (180deg=-2.59!) USER MOD Set 2.1: A 1 MET CE :methyl 179:sc= 0 (180deg=-0.00119) USER MOD Set 2.2: A 32 GLN : amide:sc= -0.417 K(o=-0.42,f=-0.98) USER MOD Single : A 1 MET N :NH3+ 136:sc= -0.186 (180deg=-1.01) 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=-0.017) USER MOD Single : A 11 GLN : amide:sc= -0.0243 K(o=-0.024,f=-1.4!) USER MOD Single : A 15 LYS NZ :NH3+ 149:sc= 0.00409 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= -0.0205 (180deg=-0.247) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.961 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.385 -0.020 0.291 1.00 61.14 N ATOM 2 CA MET A 1 2.102 0.020 -0.979 1.00 54.30 C ATOM 3 C MET A 1 3.164 -1.073 -1.039 1.00 10.41 C ATOM 4 O MET A 1 3.870 -1.321 -0.061 1.00 3.43 O ATOM 5 CB MET A 1 2.752 1.391 -1.179 1.00 20.22 C ATOM 6 CG MET A 1 3.710 1.777 -0.063 1.00 1.40 C ATOM 7 SD MET A 1 5.419 1.338 -0.432 1.00 51.55 S ATOM 8 CE MET A 1 6.235 2.914 -0.185 1.00 35.22 C ATOM 0 H1 MET A 1 1.277 0.947 0.659 1.00 61.14 H new ATOM 0 H2 MET A 1 0.446 -0.443 0.146 1.00 61.14 H new ATOM 0 H3 MET A 1 1.921 -0.593 0.974 1.00 61.14 H new ATOM 0 HA MET A 1 1.383 -0.153 -1.779 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.291 1.394 -2.127 1.00 20.22 H new ATOM 0 HB3 MET A 1 1.971 2.147 -1.254 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.644 2.851 0.112 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.404 1.285 0.860 1.00 1.40 H new ATOM 0 HE1 MET A 1 7.305 2.801 -0.359 1.00 35.22 H new ATOM 0 HE2 MET A 1 5.829 3.647 -0.882 1.00 35.22 H new ATOM 0 HE3 MET A 1 6.068 3.254 0.837 1.00 35.22 H new ATOM 18 N CYS A 2 3.272 -1.725 -2.191 1.00 65.22 N ATOM 19 CA CYS A 2 4.247 -2.792 -2.379 1.00 20.05 C ATOM 20 C CYS A 2 5.625 -2.221 -2.699 1.00 4.54 C ATOM 21 O CYS A 2 6.647 -2.767 -2.286 1.00 4.35 O ATOM 22 CB CYS A 2 3.799 -3.730 -3.501 1.00 63.23 C ATOM 23 SG CYS A 2 4.631 -5.351 -3.492 1.00 13.21 S ATOM 0 H CYS A 2 2.695 -1.533 -3.010 1.00 65.22 H new ATOM 0 HA CYS A 2 4.314 -3.355 -1.448 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.723 -3.885 -3.422 1.00 63.23 H new ATOM 0 HB3 CYS A 2 3.982 -3.245 -4.460 1.00 63.23 H new ATOM 28 N MET A 3 5.643 -1.116 -3.438 1.00 45.01 N ATOM 29 CA MET A 3 6.896 -0.469 -3.813 1.00 52.23 C ATOM 30 C MET A 3 6.639 0.924 -4.380 1.00 23.10 C ATOM 31 O MET A 3 5.564 1.220 -4.902 1.00 20.11 O ATOM 32 CB MET A 3 7.648 -1.319 -4.839 1.00 74.12 C ATOM 33 CG MET A 3 7.092 -1.201 -6.249 1.00 63.41 C ATOM 34 SD MET A 3 8.035 -2.163 -7.450 1.00 2.44 S ATOM 35 CE MET A 3 9.664 -1.445 -7.251 1.00 45.55 C ATOM 0 H MET A 3 4.806 -0.650 -3.789 1.00 45.01 H new ATOM 0 HA MET A 3 7.508 -0.371 -2.916 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.697 -1.023 -4.845 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.613 -2.364 -4.529 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.055 -1.535 -6.256 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.091 -0.153 -6.549 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.123 -1.308 -8.230 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.578 -0.480 -6.752 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.284 -2.110 -6.650 1.00 45.55 H new ATOM 45 N PRO A 4 7.648 1.802 -4.277 1.00 22.41 N ATOM 46 CA PRO A 4 7.555 3.177 -4.774 1.00 23.31 C ATOM 47 C PRO A 4 7.525 3.242 -6.298 1.00 1.05 C ATOM 48 O PRO A 4 8.383 2.670 -6.970 1.00 42.21 O ATOM 49 CB PRO A 4 8.828 3.836 -4.236 1.00 25.11 C ATOM 50 CG PRO A 4 9.788 2.711 -4.052 1.00 51.45 C ATOM 51 CD PRO A 4 8.958 1.517 -3.667 1.00 11.41 C ATOM 0 HA PRO A 4 6.636 3.666 -4.450 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.216 4.577 -4.935 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.639 4.353 -3.295 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.345 2.520 -4.969 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.519 2.944 -3.278 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.386 0.590 -4.049 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.883 1.412 -2.585 1.00 11.41 H new ATOM 59 N CYS A 5 6.533 3.943 -6.836 1.00 4.23 N ATOM 60 CA CYS A 5 6.391 4.084 -8.279 1.00 74.20 C ATOM 61 C CYS A 5 6.852 5.464 -8.740 1.00 64.10 C ATOM 62 O CYS A 5 7.104 6.350 -7.924 1.00 15.51 O ATOM 63 CB CYS A 5 4.935 3.856 -8.694 1.00 42.42 C ATOM 64 SG CYS A 5 4.742 3.045 -10.314 1.00 30.21 S ATOM 0 H CYS A 5 5.815 4.423 -6.293 1.00 4.23 H new ATOM 0 HA CYS A 5 7.020 3.332 -8.755 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.443 3.248 -7.935 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.420 4.816 -8.717 1.00 42.42 H new ATOM 69 N PHE A 6 6.962 5.637 -10.053 1.00 61.31 N ATOM 70 CA PHE A 6 7.394 6.907 -10.623 1.00 11.13 C ATOM 71 C PHE A 6 6.685 7.180 -11.946 1.00 22.31 C ATOM 72 O PHE A 6 6.718 6.357 -12.862 1.00 51.14 O ATOM 73 CB PHE A 6 8.910 6.907 -10.834 1.00 13.01 C ATOM 74 CG PHE A 6 9.693 7.006 -9.557 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.200 8.223 -9.132 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.924 5.882 -8.781 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.921 8.318 -7.957 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.643 5.971 -7.605 1.00 22.35 C ATOM 79 CZ PHE A 6 11.145 7.190 -7.193 1.00 34.35 C ATOM 0 H PHE A 6 6.758 4.913 -10.742 1.00 61.31 H new ATOM 0 HA PHE A 6 7.132 7.699 -9.921 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.196 5.994 -11.356 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.179 7.742 -11.481 1.00 13.01 H new ATOM 0 HD1 PHE A 6 10.030 9.109 -9.726 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.537 4.925 -9.099 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.309 9.274 -7.637 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.813 5.087 -7.008 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.711 7.261 -6.276 1.00 34.35 H new ATOM 89 N THR A 7 6.043 8.339 -12.039 1.00 52.30 N ATOM 90 CA THR A 7 5.324 8.720 -13.248 1.00 12.52 C ATOM 91 C THR A 7 6.289 9.105 -14.363 1.00 73.14 C ATOM 92 O THR A 7 6.034 8.839 -15.539 1.00 53.32 O ATOM 93 CB THR A 7 4.365 9.898 -12.985 1.00 60.31 C ATOM 94 OG1 THR A 7 5.097 11.022 -12.481 1.00 62.32 O ATOM 95 CG2 THR A 7 3.284 9.503 -11.990 1.00 21.32 C ATOM 0 H THR A 7 6.006 9.031 -11.291 1.00 52.30 H new ATOM 0 HA THR A 7 4.743 7.851 -13.557 1.00 12.52 H new ATOM 0 HB THR A 7 3.888 10.168 -13.927 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.481 11.767 -12.318 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.619 10.350 -11.820 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.711 8.666 -12.389 1.00 21.32 H new ATOM 0 HG23 THR A 7 3.747 9.210 -11.048 1.00 21.32 H new ATOM 103 N THR A 8 7.399 9.733 -13.989 1.00 1.00 N ATOM 104 CA THR A 8 8.402 10.155 -14.958 1.00 60.33 C ATOM 105 C THR A 8 9.172 8.959 -15.509 1.00 53.42 C ATOM 106 O THR A 8 9.740 9.025 -16.598 1.00 64.45 O ATOM 107 CB THR A 8 9.400 11.150 -14.337 1.00 54.50 C ATOM 108 OG1 THR A 8 10.288 11.647 -15.343 1.00 44.03 O ATOM 109 CG2 THR A 8 10.202 10.490 -13.226 1.00 4.11 C ATOM 0 H THR A 8 7.626 9.961 -13.021 1.00 1.00 H new ATOM 0 HA THR A 8 7.868 10.647 -15.771 1.00 60.33 H new ATOM 0 HB THR A 8 8.834 11.979 -13.912 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.918 12.280 -14.939 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.900 11.212 -12.803 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.525 10.140 -12.447 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.757 9.644 -13.631 1.00 4.11 H new ATOM 117 N ASP A 9 9.184 7.870 -14.750 1.00 21.34 N ATOM 118 CA ASP A 9 9.883 6.658 -15.163 1.00 12.04 C ATOM 119 C ASP A 9 8.973 5.767 -16.002 1.00 61.42 C ATOM 120 O ASP A 9 7.814 5.541 -15.654 1.00 12.44 O ATOM 121 CB ASP A 9 10.384 5.890 -13.939 1.00 52.22 C ATOM 122 CG ASP A 9 11.448 6.650 -13.174 1.00 4.24 C ATOM 123 OD1 ASP A 9 12.589 6.149 -13.088 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.141 7.747 -12.660 1.00 44.10 O1- ATOM 0 H ASP A 9 8.718 7.801 -13.845 1.00 21.34 H new ATOM 0 HA ASP A 9 10.738 6.950 -15.772 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.544 5.681 -13.276 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.787 4.928 -14.257 1.00 52.22 H new ATOM 129 N HIS A 10 9.506 5.262 -17.110 1.00 43.01 N ATOM 130 CA HIS A 10 8.742 4.394 -18.000 1.00 62.24 C ATOM 131 C HIS A 10 8.979 2.925 -17.662 1.00 53.43 C ATOM 132 O HIS A 10 8.069 2.103 -17.760 1.00 31.54 O ATOM 133 CB HIS A 10 9.121 4.662 -19.457 1.00 31.21 C ATOM 134 CG HIS A 10 8.075 4.227 -20.437 1.00 13.22 C ATOM 135 ND1 HIS A 10 6.849 4.848 -20.554 1.00 61.15 N ATOM 136 CD2 HIS A 10 8.078 3.228 -21.350 1.00 41.34 C ATOM 137 CE1 HIS A 10 6.143 4.249 -21.496 1.00 72.53 C ATOM 138 NE2 HIS A 10 6.866 3.262 -21.995 1.00 64.11 N ATOM 0 H HIS A 10 10.464 5.439 -17.413 1.00 43.01 H new ATOM 0 HA HIS A 10 7.683 4.614 -17.861 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.307 5.728 -19.585 1.00 31.21 H new ATOM 0 HB3 HIS A 10 10.055 4.147 -19.682 1.00 31.21 H new ATOM 0 HD2 HIS A 10 8.884 2.533 -21.537 1.00 41.34 H new ATOM 0 HE1 HIS A 10 5.144 4.520 -21.806 1.00 72.53 H new ATOM 0 HE2 HIS A 10 6.572 2.628 -22.738 1.00 64.11 H new ATOM 146 N GLN A 11 10.207 2.604 -17.266 1.00 53.33 N ATOM 147 CA GLN A 11 10.563 1.235 -16.915 1.00 74.14 C ATOM 148 C GLN A 11 10.130 0.908 -15.491 1.00 32.21 C ATOM 149 O GLN A 11 10.083 -0.258 -15.098 1.00 21.34 O ATOM 150 CB GLN A 11 12.070 1.022 -17.064 1.00 43.54 C ATOM 151 CG GLN A 11 12.905 2.026 -16.286 1.00 43.54 C ATOM 152 CD GLN A 11 14.360 1.615 -16.177 1.00 64.12 C ATOM 153 OE1 GLN A 11 14.722 0.480 -16.491 1.00 53.20 O ATOM 154 NE2 GLN A 11 15.205 2.537 -15.730 1.00 34.11 N ATOM 0 H GLN A 11 10.972 3.274 -17.180 1.00 53.33 H new ATOM 0 HA GLN A 11 10.040 0.565 -17.597 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.321 0.016 -16.729 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.335 1.082 -18.120 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.842 3.000 -16.772 1.00 43.54 H new ATOM 0 HG3 GLN A 11 12.488 2.142 -15.286 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.862 3.465 -15.481 1.00 34.11 H new ATOM 0 HE22 GLN A 11 16.197 2.317 -15.636 1.00 34.11 H new ATOM 163 N MET A 12 9.813 1.943 -14.720 1.00 45.43 N ATOM 164 CA MET A 12 9.383 1.765 -13.339 1.00 41.10 C ATOM 165 C MET A 12 8.058 1.014 -13.275 1.00 14.12 C ATOM 166 O MET A 12 7.831 0.213 -12.369 1.00 20.41 O ATOM 167 CB MET A 12 9.249 3.122 -12.645 1.00 13.42 C ATOM 168 CG MET A 12 8.807 3.021 -11.194 1.00 3.42 C ATOM 169 SD MET A 12 10.028 2.198 -10.153 1.00 34.23 S ATOM 170 CE MET A 12 8.993 1.023 -9.282 1.00 44.15 C ATOM 0 H MET A 12 9.846 2.914 -15.029 1.00 45.43 H new ATOM 0 HA MET A 12 10.140 1.175 -12.822 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.207 3.640 -12.689 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.531 3.732 -13.193 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.619 4.022 -10.805 1.00 3.42 H new ATOM 0 HG3 MET A 12 7.864 2.476 -11.142 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.173 1.104 -8.210 1.00 44.15 H new ATOM 0 HE2 MET A 12 7.945 1.236 -9.491 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.231 0.012 -9.614 1.00 44.15 H new ATOM 180 N ALA A 13 7.185 1.280 -14.242 1.00 20.32 N ATOM 181 CA ALA A 13 5.882 0.628 -14.295 1.00 61.02 C ATOM 182 C ALA A 13 6.025 -0.889 -14.237 1.00 65.44 C ATOM 183 O ALA A 13 5.195 -1.578 -13.643 1.00 61.00 O ATOM 184 CB ALA A 13 5.136 1.041 -15.555 1.00 41.50 C ATOM 0 H ALA A 13 7.357 1.942 -14.999 1.00 20.32 H new ATOM 0 HA ALA A 13 5.308 0.947 -13.425 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.165 0.547 -15.581 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.993 2.122 -15.556 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.715 0.751 -16.432 1.00 41.50 H new ATOM 190 N ARG A 14 7.082 -1.403 -14.858 1.00 61.42 N ATOM 191 CA ARG A 14 7.331 -2.840 -14.879 1.00 4.12 C ATOM 192 C ARG A 14 7.462 -3.389 -13.461 1.00 73.12 C ATOM 193 O ARG A 14 6.705 -4.271 -13.053 1.00 51.32 O ATOM 194 CB ARG A 14 8.602 -3.146 -15.675 1.00 70.30 C ATOM 195 CG ARG A 14 8.635 -4.554 -16.249 1.00 3.53 C ATOM 196 CD ARG A 14 9.450 -4.613 -17.532 1.00 31.05 C ATOM 197 NE ARG A 14 10.016 -5.940 -17.760 1.00 71.02 N ATOM 198 CZ ARG A 14 10.751 -6.252 -18.821 1.00 73.14 C ATOM 199 NH1 ARG A 14 11.007 -5.338 -19.747 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 11.230 -7.482 -18.959 1.00 43.21 N ATOM 0 H ARG A 14 7.779 -0.846 -15.353 1.00 61.42 H new ATOM 0 HA ARG A 14 6.482 -3.325 -15.361 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.692 -2.428 -16.490 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.468 -3.005 -15.029 1.00 70.30 H new ATOM 0 HG2 ARG A 14 9.060 -5.238 -15.514 1.00 3.53 H new ATOM 0 HG3 ARG A 14 7.618 -4.892 -16.447 1.00 3.53 H new ATOM 0 HD2 ARG A 14 8.817 -4.339 -18.376 1.00 31.05 H new ATOM 0 HD3 ARG A 14 10.254 -3.879 -17.485 1.00 31.05 H new ATOM 0 HE ARG A 14 9.837 -6.666 -17.067 1.00 71.02 H new ATOM 0 HH11 ARG A 14 10.639 -4.392 -19.645 1.00 12.21 H new ATOM 0 HH12 ARG A 14 11.572 -5.581 -20.561 1.00 12.21 H new ATOM 0 HH21 ARG A 14 11.034 -8.188 -18.250 1.00 43.21 H new ATOM 0 HH22 ARG A 14 11.794 -7.721 -19.774 1.00 43.21 H new ATOM 214 N LYS A 15 8.428 -2.864 -12.715 1.00 53.05 N ATOM 215 CA LYS A 15 8.658 -3.300 -11.343 1.00 32.42 C ATOM 216 C LYS A 15 7.385 -3.175 -10.512 1.00 33.31 C ATOM 217 O LYS A 15 7.049 -4.070 -9.734 1.00 53.12 O ATOM 218 CB LYS A 15 9.778 -2.476 -10.706 1.00 1.14 C ATOM 219 CG LYS A 15 11.169 -2.890 -11.154 1.00 62.52 C ATOM 220 CD LYS A 15 12.104 -1.696 -11.246 1.00 62.43 C ATOM 221 CE LYS A 15 11.760 -0.810 -12.433 1.00 42.23 C ATOM 222 NZ LYS A 15 12.762 -0.934 -13.528 1.00 31.31 N1+ ATOM 0 H LYS A 15 9.065 -2.135 -13.038 1.00 53.05 H new ATOM 0 HA LYS A 15 8.954 -4.349 -11.366 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.626 -1.424 -10.947 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.713 -2.567 -9.622 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.576 -3.619 -10.453 1.00 62.52 H new ATOM 0 HG3 LYS A 15 11.108 -3.381 -12.125 1.00 62.52 H new ATOM 0 HD2 LYS A 15 12.044 -1.114 -10.326 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.133 -2.044 -11.336 1.00 62.43 H new ATOM 0 HE2 LYS A 15 10.774 -1.077 -12.812 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.705 0.229 -12.107 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 12.295 -0.783 -14.445 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.508 -0.221 -13.398 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.184 -1.884 -13.507 1.00 31.31 H new ATOM 236 N CYS A 16 6.679 -2.063 -10.681 1.00 3.31 N ATOM 237 CA CYS A 16 5.442 -1.822 -9.947 1.00 42.35 C ATOM 238 C CYS A 16 4.493 -3.009 -10.077 1.00 44.12 C ATOM 239 O CYS A 16 3.962 -3.504 -9.083 1.00 25.33 O ATOM 240 CB CYS A 16 4.761 -0.551 -10.460 1.00 33.01 C ATOM 241 SG CYS A 16 3.015 -0.391 -9.962 1.00 23.31 S ATOM 0 H CYS A 16 6.942 -1.313 -11.320 1.00 3.31 H new ATOM 0 HA CYS A 16 5.692 -1.693 -8.894 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.312 0.316 -10.096 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.821 -0.533 -11.548 1.00 33.01 H new ATOM 246 N ASP A 17 4.284 -3.461 -11.309 1.00 30.21 N ATOM 247 CA ASP A 17 3.401 -4.591 -11.568 1.00 74.33 C ATOM 248 C ASP A 17 3.991 -5.883 -11.012 1.00 20.44 C ATOM 249 O ASP A 17 3.265 -6.754 -10.532 1.00 54.11 O ATOM 250 CB ASP A 17 3.151 -4.736 -13.070 1.00 61.34 C ATOM 251 CG ASP A 17 2.715 -3.435 -13.713 1.00 41.41 C ATOM 252 OD1 ASP A 17 2.950 -3.264 -14.928 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.137 -2.587 -13.002 1.00 73.12 O1- ATOM 0 H ASP A 17 4.714 -3.062 -12.143 1.00 30.21 H new ATOM 0 HA ASP A 17 2.453 -4.401 -11.065 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.061 -5.090 -13.554 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.386 -5.494 -13.236 1.00 61.34 H new ATOM 258 N ASP A 18 5.313 -6.001 -11.079 1.00 1.53 N ATOM 259 CA ASP A 18 6.001 -7.186 -10.581 1.00 43.23 C ATOM 260 C ASP A 18 5.728 -7.389 -9.094 1.00 73.15 C ATOM 261 O ASP A 18 5.314 -8.468 -8.671 1.00 70.42 O ATOM 262 CB ASP A 18 7.507 -7.066 -10.824 1.00 12.25 C ATOM 263 CG ASP A 18 8.193 -8.416 -10.883 1.00 72.42 C ATOM 264 OD1 ASP A 18 9.159 -8.625 -10.120 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.765 -9.265 -11.695 1.00 1.52 O1- ATOM 0 H ASP A 18 5.929 -5.290 -11.473 1.00 1.53 H new ATOM 0 HA ASP A 18 5.620 -8.052 -11.123 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.680 -6.533 -11.759 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.954 -6.469 -10.029 1.00 12.25 H new ATOM 270 N CYS A 19 5.962 -6.345 -8.306 1.00 74.32 N ATOM 271 CA CYS A 19 5.742 -6.409 -6.866 1.00 61.35 C ATOM 272 C CYS A 19 4.323 -6.875 -6.553 1.00 64.12 C ATOM 273 O CYS A 19 4.095 -7.594 -5.580 1.00 71.41 O ATOM 274 CB CYS A 19 5.993 -5.041 -6.231 1.00 12.25 C ATOM 275 SG CYS A 19 6.378 -5.107 -4.451 1.00 61.50 S ATOM 0 H CYS A 19 6.304 -5.444 -8.641 1.00 74.32 H new ATOM 0 HA CYS A 19 6.443 -7.131 -6.447 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.818 -4.556 -6.753 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.112 -4.417 -6.378 1.00 12.25 H new ATOM 280 N CYS A 20 3.373 -6.461 -7.384 1.00 43.21 N ATOM 281 CA CYS A 20 1.977 -6.836 -7.198 1.00 13.54 C ATOM 282 C CYS A 20 1.773 -8.326 -7.457 1.00 3.21 C ATOM 283 O CYS A 20 0.864 -8.943 -6.905 1.00 31.20 O ATOM 284 CB CYS A 20 1.079 -6.017 -8.127 1.00 71.44 C ATOM 285 SG CYS A 20 1.056 -4.233 -7.760 1.00 62.14 S ATOM 0 H CYS A 20 3.545 -5.865 -8.194 1.00 43.21 H new ATOM 0 HA CYS A 20 1.706 -6.626 -6.163 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.411 -6.161 -9.155 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.062 -6.403 -8.064 1.00 71.44 H new ATOM 290 N GLY A 21 2.628 -8.896 -8.300 1.00 71.21 N ATOM 291 CA GLY A 21 2.525 -10.308 -8.618 1.00 63.31 C ATOM 292 C GLY A 21 3.316 -10.682 -9.857 1.00 31.25 C ATOM 293 O GLY A 21 4.352 -11.339 -9.765 1.00 4.44 O ATOM 0 H GLY A 21 3.390 -8.405 -8.768 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.882 -10.895 -7.772 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.477 -10.568 -8.767 1.00 63.31 H new ATOM 297 N GLY A 22 2.824 -10.266 -11.019 1.00 45.41 N ATOM 298 CA GLY A 22 3.505 -10.572 -12.265 1.00 34.14 C ATOM 299 C GLY A 22 3.275 -9.514 -13.325 1.00 73.32 C ATOM 300 O GLY A 22 2.466 -8.604 -13.142 1.00 61.24 O ATOM 0 H GLY A 22 1.967 -9.723 -11.121 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.574 -10.668 -12.077 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.159 -11.536 -12.637 1.00 34.14 H new ATOM 304 N LYS A 23 3.990 -9.632 -14.440 1.00 3.23 N ATOM 305 CA LYS A 23 3.862 -8.678 -15.536 1.00 20.35 C ATOM 306 C LYS A 23 2.401 -8.505 -15.938 1.00 22.43 C ATOM 307 O LYS A 23 1.744 -9.459 -16.355 1.00 2.32 O ATOM 308 CB LYS A 23 4.683 -9.142 -16.741 1.00 72.33 C ATOM 309 CG LYS A 23 4.869 -8.068 -17.798 1.00 64.12 C ATOM 310 CD LYS A 23 6.048 -8.380 -18.706 1.00 52.32 C ATOM 311 CE LYS A 23 5.794 -9.625 -19.542 1.00 45.02 C ATOM 312 NZ LYS A 23 6.804 -9.781 -20.625 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.664 -10.379 -14.608 1.00 3.23 H new ATOM 0 HA LYS A 23 4.243 -7.716 -15.194 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.662 -9.475 -16.397 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.194 -10.005 -17.193 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.961 -7.982 -18.395 1.00 64.12 H new ATOM 0 HG3 LYS A 23 5.025 -7.103 -17.315 1.00 64.12 H new ATOM 0 HD2 LYS A 23 6.237 -7.531 -19.363 1.00 52.32 H new ATOM 0 HD3 LYS A 23 6.945 -8.522 -18.103 1.00 52.32 H new ATOM 0 HE2 LYS A 23 5.813 -10.505 -18.899 1.00 45.02 H new ATOM 0 HE3 LYS A 23 4.797 -9.571 -19.980 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 6.596 -10.641 -21.172 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 6.769 -8.954 -21.254 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 7.753 -9.858 -20.206 1.00 51.44 H new ATOM 326 N GLY A 24 1.897 -7.281 -15.811 1.00 4.40 N ATOM 327 CA GLY A 24 0.518 -7.005 -16.167 1.00 75.05 C ATOM 328 C GLY A 24 -0.379 -6.870 -14.952 1.00 42.01 C ATOM 329 O GLY A 24 -1.459 -6.285 -15.032 1.00 52.53 O ATOM 0 H GLY A 24 2.420 -6.475 -15.468 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.474 -6.086 -16.751 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.143 -7.806 -16.804 1.00 75.05 H new ATOM 333 N ARG A 25 0.070 -7.413 -13.825 1.00 15.22 N ATOM 334 CA ARG A 25 -0.701 -7.353 -12.590 1.00 10.45 C ATOM 335 C ARG A 25 -0.302 -6.136 -11.759 1.00 52.41 C ATOM 336 O ARG A 25 0.854 -5.993 -11.363 1.00 73.24 O ATOM 337 CB ARG A 25 -0.497 -8.629 -11.773 1.00 71.43 C ATOM 338 CG ARG A 25 -0.516 -9.897 -12.612 1.00 22.35 C ATOM 339 CD ARG A 25 -1.148 -11.056 -11.856 1.00 4.34 C ATOM 340 NE ARG A 25 -1.292 -12.243 -12.694 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.689 -13.424 -12.234 1.00 43.12 C ATOM 342 NH1 ARG A 25 -1.980 -13.575 -10.949 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.795 -14.457 -13.059 1.00 50.14 N ATOM 0 H ARG A 25 0.963 -7.899 -13.742 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.755 -7.263 -12.854 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.455 -8.565 -11.247 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.277 -8.693 -11.014 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.070 -9.717 -13.533 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.502 -10.160 -12.899 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.537 -11.298 -10.987 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.127 -10.755 -11.483 1.00 4.34 H new ATOM 0 HE ARG A 25 -1.076 -12.161 -13.687 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -1.899 -12.783 -10.311 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -2.285 -14.483 -10.598 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -1.572 -14.345 -14.048 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -2.100 -15.364 -12.705 1.00 50.14 H new ATOM 357 N GLY A 26 -1.269 -5.260 -11.499 1.00 12.23 N ATOM 358 CA GLY A 26 -0.999 -4.068 -10.718 1.00 3.25 C ATOM 359 C GLY A 26 -1.177 -2.795 -11.522 1.00 24.32 C ATOM 360 O GLY A 26 -1.546 -2.840 -12.696 1.00 11.13 O ATOM 0 H GLY A 26 -2.234 -5.355 -11.816 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.664 -4.045 -9.855 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.020 -4.112 -10.334 1.00 3.25 H new ATOM 364 N LYS A 27 -0.914 -1.656 -10.890 1.00 24.11 N ATOM 365 CA LYS A 27 -1.047 -0.364 -11.554 1.00 32.04 C ATOM 366 C LYS A 27 -0.194 0.694 -10.860 1.00 61.25 C ATOM 367 O LYS A 27 0.100 0.586 -9.670 1.00 41.23 O ATOM 368 CB LYS A 27 -2.512 0.077 -11.567 1.00 32.44 C ATOM 369 CG LYS A 27 -2.910 0.828 -12.826 1.00 22.41 C ATOM 370 CD LYS A 27 -4.324 0.482 -13.258 1.00 55.25 C ATOM 371 CE LYS A 27 -4.355 -0.776 -14.113 1.00 3.41 C ATOM 372 NZ LYS A 27 -3.754 -0.548 -15.456 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.607 -1.601 -9.919 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.697 -0.473 -12.580 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.148 -0.802 -11.462 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.699 0.712 -10.701 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.835 1.901 -12.650 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.214 0.587 -13.630 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -4.950 0.340 -12.377 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -4.748 1.315 -13.819 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -3.815 -1.574 -13.604 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -5.386 -1.111 -14.228 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -4.070 -1.293 -16.109 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -4.054 0.380 -15.818 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -2.717 -0.571 -15.381 1.00 54.24 H new ATOM 386 N CYS A 28 0.201 1.715 -11.614 1.00 33.30 N ATOM 387 CA CYS A 28 1.019 2.793 -11.073 1.00 64.20 C ATOM 388 C CYS A 28 0.185 4.051 -10.851 1.00 13.13 C ATOM 389 O CYS A 28 -0.227 4.713 -11.804 1.00 62.20 O ATOM 390 CB CYS A 28 2.183 3.101 -12.017 1.00 65.11 C ATOM 391 SG CYS A 28 3.442 4.210 -11.308 1.00 14.21 S ATOM 0 H CYS A 28 -0.033 1.818 -12.602 1.00 33.30 H new ATOM 0 HA CYS A 28 1.415 2.466 -10.111 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.660 2.165 -12.306 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.789 3.552 -12.928 1.00 65.11 H new ATOM 396 N TYR A 29 -0.062 4.375 -9.587 1.00 12.13 N ATOM 397 CA TYR A 29 -0.849 5.552 -9.238 1.00 54.10 C ATOM 398 C TYR A 29 -0.099 6.434 -8.244 1.00 74.01 C ATOM 399 O TYR A 29 0.093 6.062 -7.088 1.00 21.41 O ATOM 400 CB TYR A 29 -2.198 5.134 -8.650 1.00 42.54 C ATOM 401 CG TYR A 29 -3.142 4.534 -9.667 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.548 3.209 -9.570 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.627 5.292 -10.726 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.410 2.655 -10.497 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.490 4.747 -11.658 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.878 3.428 -11.539 1.00 13.41 C ATOM 407 OH TYR A 29 -5.737 2.883 -12.465 1.00 30.43 O ATOM 0 H TYR A 29 0.272 3.839 -8.786 1.00 12.13 H new ATOM 0 HA TYR A 29 -1.020 6.126 -10.149 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.029 4.410 -7.853 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.672 6.004 -8.196 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.183 2.601 -8.755 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.325 6.324 -10.822 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.715 1.623 -10.406 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.859 5.350 -12.475 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.972 3.561 -13.132 1.00 30.43 H new ATOM 417 N GLY A 30 0.321 7.609 -8.705 1.00 73.23 N ATOM 418 CA GLY A 30 1.044 8.528 -7.844 1.00 75.55 C ATOM 419 C GLY A 30 2.471 8.083 -7.591 1.00 55.41 C ATOM 420 O GLY A 30 3.048 7.310 -8.356 1.00 44.54 O ATOM 0 H GLY A 30 0.174 7.941 -9.658 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.051 9.519 -8.299 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.520 8.618 -6.892 1.00 75.55 H new ATOM 424 N PRO A 31 3.063 8.578 -6.494 1.00 73.33 N ATOM 425 CA PRO A 31 4.439 8.242 -6.117 1.00 43.14 C ATOM 426 C PRO A 31 4.577 6.794 -5.659 1.00 12.34 C ATOM 427 O PRO A 31 5.677 6.244 -5.637 1.00 71.01 O ATOM 428 CB PRO A 31 4.734 9.200 -4.962 1.00 11.54 C ATOM 429 CG PRO A 31 3.399 9.520 -4.384 1.00 21.14 C ATOM 430 CD PRO A 31 2.434 9.504 -5.537 1.00 72.01 C ATOM 0 HA PRO A 31 5.128 8.341 -6.956 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.386 8.737 -4.221 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.239 10.100 -5.313 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.116 8.788 -3.628 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.408 10.495 -3.896 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.447 9.157 -5.231 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.303 10.498 -5.966 1.00 72.01 H new ATOM 438 N GLN A 32 3.454 6.185 -5.292 1.00 24.42 N ATOM 439 CA GLN A 32 3.452 4.801 -4.833 1.00 72.22 C ATOM 440 C GLN A 32 2.773 3.891 -5.851 1.00 34.31 C ATOM 441 O GLN A 32 2.011 4.352 -6.701 1.00 54.23 O ATOM 442 CB GLN A 32 2.743 4.692 -3.482 1.00 24.33 C ATOM 443 CG GLN A 32 3.439 5.455 -2.366 1.00 54.33 C ATOM 444 CD GLN A 32 2.600 5.542 -1.107 1.00 11.12 C ATOM 445 OE1 GLN A 32 3.051 5.177 -0.020 1.00 63.11 O ATOM 446 NE2 GLN A 32 1.372 6.025 -1.245 1.00 54.22 N ATOM 0 H GLN A 32 2.535 6.628 -5.304 1.00 24.42 H new ATOM 0 HA GLN A 32 4.488 4.480 -4.720 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.724 5.065 -3.585 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.671 3.641 -3.202 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.386 4.968 -2.134 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.675 6.462 -2.711 1.00 54.33 H new ATOM 0 HE21 GLN A 32 1.039 6.316 -2.164 1.00 54.22 H new ATOM 0 HE22 GLN A 32 0.761 6.106 -0.432 1.00 54.22 H new ATOM 455 N CYS A 33 3.055 2.596 -5.760 1.00 31.22 N ATOM 456 CA CYS A 33 2.472 1.620 -6.674 1.00 4.23 C ATOM 457 C CYS A 33 1.274 0.923 -6.034 1.00 42.43 C ATOM 458 O CYS A 33 1.404 0.258 -5.006 1.00 3.41 O ATOM 459 CB CYS A 33 3.521 0.582 -7.080 1.00 45.11 C ATOM 460 SG CYS A 33 2.849 -0.823 -8.024 1.00 44.02 S ATOM 0 H CYS A 33 3.684 2.198 -5.063 1.00 31.22 H new ATOM 0 HA CYS A 33 2.130 2.150 -7.563 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.290 1.072 -7.677 1.00 45.11 H new ATOM 0 HB3 CYS A 33 4.008 0.203 -6.182 1.00 45.11 H new ATOM 465 N LEU A 34 0.108 1.081 -6.651 1.00 13.22 N ATOM 466 CA LEU A 34 -1.115 0.469 -6.143 1.00 63.23 C ATOM 467 C LEU A 34 -1.530 -0.716 -7.010 1.00 51.42 C ATOM 468 O LEU A 34 -1.695 -0.584 -8.223 1.00 24.01 O ATOM 469 CB LEU A 34 -2.243 1.500 -6.094 1.00 32.10 C ATOM 470 CG LEU A 34 -1.870 2.878 -5.547 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.078 3.800 -5.553 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.294 2.758 -4.144 1.00 70.22 C ATOM 0 H LEU A 34 -0.016 1.627 -7.503 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.919 0.107 -5.134 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.637 1.626 -7.103 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.051 1.096 -5.484 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.107 3.310 -6.195 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.793 4.776 -5.160 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.445 3.913 -6.573 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.864 3.374 -4.930 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -1.034 3.749 -3.771 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -2.034 2.305 -3.484 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.400 2.134 -4.170 1.00 70.22 H new ATOM 484 N CYS A 35 -1.700 -1.873 -6.379 1.00 55.40 N ATOM 485 CA CYS A 35 -2.099 -3.081 -7.092 1.00 1.13 C ATOM 486 C CYS A 35 -3.616 -3.155 -7.232 1.00 11.13 C ATOM 487 O CYS A 35 -4.351 -2.914 -6.273 1.00 45.25 O ATOM 488 CB CYS A 35 -1.583 -4.323 -6.361 1.00 3.52 C ATOM 489 SG CYS A 35 0.179 -4.237 -5.904 1.00 24.35 S ATOM 0 H CYS A 35 -1.568 -2.000 -5.376 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.661 -3.045 -8.090 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.175 -4.472 -5.458 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.741 -5.196 -6.994 1.00 3.52 H new ATOM 494 N ARG A 36 -4.079 -3.489 -8.431 1.00 44.14 N ATOM 495 CA ARG A 36 -5.508 -3.593 -8.698 1.00 13.02 C ATOM 496 C ARG A 36 -6.074 -4.891 -8.129 1.00 4.24 C ATOM 497 O ARG A 36 -7.213 -5.260 -8.413 1.00 54.12 O ATOM 498 CB ARG A 36 -5.775 -3.525 -10.203 1.00 3.14 C ATOM 499 CG ARG A 36 -5.167 -4.680 -10.982 1.00 65.30 C ATOM 500 CD ARG A 36 -6.051 -5.091 -12.149 1.00 44.00 C ATOM 501 NE ARG A 36 -5.779 -4.301 -13.347 1.00 13.52 N ATOM 502 CZ ARG A 36 -4.768 -4.542 -14.172 1.00 42.43 C ATOM 503 NH1 ARG A 36 -3.936 -5.546 -13.932 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -4.586 -3.778 -15.242 1.00 4.52 N ATOM 0 H ARG A 36 -3.484 -3.693 -9.234 1.00 44.14 H new ATOM 0 HA ARG A 36 -6.005 -2.754 -8.210 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.852 -3.511 -10.372 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -5.379 -2.587 -10.592 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -4.183 -4.392 -11.353 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -5.021 -5.531 -10.317 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -5.894 -6.147 -12.368 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -7.098 -4.976 -11.869 1.00 44.00 H new ATOM 0 HE ARG A 36 -6.400 -3.521 -13.561 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -4.072 -6.136 -13.111 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -3.160 -5.728 -14.568 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -5.224 -3.005 -15.431 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -3.808 -3.964 -15.875 1.00 4.52 H new TER 518 ARG A 36