USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 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 Single : A 1 CYS N :NH3+ 162:sc= 0.0823 (180deg=0.0219) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot -110:sc= -0.0474 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.13 K(o=-0.13,f=-0.86) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 28:sc= 0.0162 USER MOD Single : A 14 THR OG1 : rot -168:sc= 0.724 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0524) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.368 -5.769 4.595 1.00 0.00 N ATOM 2 CA CYS A 1 -4.261 -4.874 4.851 1.00 0.00 C ATOM 3 C CYS A 1 -4.474 -3.552 4.152 1.00 0.00 C ATOM 4 O CYS A 1 -4.952 -3.496 3.003 1.00 0.00 O ATOM 5 CB CYS A 1 -2.938 -5.528 4.457 1.00 0.00 C ATOM 6 SG CYS A 1 -2.537 -6.993 5.486 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.082 -6.745 4.811 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.175 -5.503 5.195 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.644 -5.703 3.594 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.213 -4.669 5.921 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.983 -5.826 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.135 -4.796 4.546 1.00 0.00 H new ATOM 13 N SER A 2 -4.141 -2.490 4.835 1.00 0.00 N ATOM 14 CA SER A 2 -4.353 -1.176 4.331 1.00 0.00 C ATOM 15 C SER A 2 -3.037 -0.416 4.228 1.00 0.00 C ATOM 16 O SER A 2 -2.105 -0.635 5.004 1.00 0.00 O ATOM 17 CB SER A 2 -5.339 -0.435 5.235 1.00 0.00 C ATOM 18 OG SER A 2 -6.551 -1.175 5.365 1.00 0.00 O ATOM 0 H SER A 2 -3.713 -2.521 5.761 1.00 0.00 H new ATOM 0 HA SER A 2 -4.774 -1.245 3.328 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.894 -0.279 6.218 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.551 0.551 4.821 1.00 0.00 H new ATOM 0 HG SER A 2 -7.171 -0.688 5.948 1.00 0.00 H new ATOM 24 N TYR A 3 -2.984 0.438 3.268 1.00 0.00 N ATOM 25 CA TYR A 3 -1.872 1.293 2.995 1.00 0.00 C ATOM 26 C TYR A 3 -2.363 2.723 3.215 1.00 0.00 C ATOM 27 O TYR A 3 -3.573 2.957 3.261 1.00 0.00 O ATOM 28 CB TYR A 3 -1.412 1.055 1.529 1.00 0.00 C ATOM 29 CG TYR A 3 -0.397 2.044 0.994 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.940 1.976 1.353 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.792 3.059 0.136 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.852 2.896 0.877 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.105 3.974 -0.347 1.00 0.00 C ATOM 34 CZ TYR A 3 1.431 3.893 0.028 1.00 0.00 C ATOM 35 OH TYR A 3 2.327 4.826 -0.430 1.00 0.00 O ATOM 0 H TYR A 3 -3.755 0.570 2.613 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.017 1.097 3.642 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.989 0.053 1.458 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.290 1.077 0.883 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.273 1.191 2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.829 3.129 -0.158 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.890 2.834 1.169 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.223 4.755 -1.017 1.00 0.00 H new ATOM 0 HH TYR A 3 2.132 5.695 -0.022 1.00 0.00 H new ATOM 45 N THR A 4 -1.486 3.655 3.395 1.00 0.00 N ATOM 46 CA THR A 4 -1.902 5.006 3.573 1.00 0.00 C ATOM 47 C THR A 4 -1.259 5.872 2.499 1.00 0.00 C ATOM 48 O THR A 4 -0.041 5.908 2.367 1.00 0.00 O ATOM 49 CB THR A 4 -1.521 5.507 4.973 1.00 0.00 C ATOM 50 OG1 THR A 4 -1.947 4.527 5.942 1.00 0.00 O ATOM 51 CG2 THR A 4 -2.208 6.829 5.283 1.00 0.00 C ATOM 0 H THR A 4 -0.477 3.506 3.423 1.00 0.00 H new ATOM 0 HA THR A 4 -2.986 5.066 3.481 1.00 0.00 H new ATOM 0 HB THR A 4 -0.442 5.656 5.013 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.709 4.832 6.842 1.00 0.00 H new ATOM 0 HG21 THR A 4 -1.922 7.163 6.280 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.906 7.577 4.550 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.289 6.696 5.241 1.00 0.00 H new ATOM 59 N CYS A 5 -2.075 6.508 1.710 1.00 0.00 N ATOM 60 CA CYS A 5 -1.609 7.395 0.683 1.00 0.00 C ATOM 61 C CYS A 5 -1.841 8.807 1.165 1.00 0.00 C ATOM 62 O CYS A 5 -2.939 9.336 1.024 1.00 0.00 O ATOM 63 CB CYS A 5 -2.346 7.138 -0.638 1.00 0.00 C ATOM 64 SG CYS A 5 -1.847 8.225 -2.020 1.00 0.00 S ATOM 0 H CYS A 5 -3.090 6.425 1.761 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.549 7.230 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.183 6.101 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.416 7.257 -0.469 1.00 0.00 H new ATOM 83 N PRO A 7 -3.181 11.418 3.272 1.00 0.00 N ATOM 84 CA PRO A 7 -4.318 11.406 4.179 1.00 0.00 C ATOM 85 C PRO A 7 -5.388 10.365 3.771 1.00 0.00 C ATOM 86 O PRO A 7 -6.422 10.213 4.439 1.00 0.00 O ATOM 87 CB PRO A 7 -4.867 12.816 4.014 1.00 0.00 C ATOM 88 CG PRO A 7 -4.624 13.143 2.572 1.00 0.00 C ATOM 89 CD PRO A 7 -3.383 12.378 2.160 1.00 0.00 C ATOM 0 HA PRO A 7 -4.041 11.138 5.199 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.928 12.860 4.258 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.359 13.520 4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.478 12.855 1.960 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.482 14.215 2.436 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.525 11.866 1.209 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.525 13.040 2.041 1.00 0.00 H new ATOM 97 N GLN A 8 -5.140 9.663 2.692 1.00 0.00 N ATOM 98 CA GLN A 8 -6.083 8.703 2.163 1.00 0.00 C ATOM 99 C GLN A 8 -5.790 7.308 2.661 1.00 0.00 C ATOM 100 O GLN A 8 -4.663 6.812 2.539 1.00 0.00 O ATOM 101 CB GLN A 8 -6.069 8.726 0.629 1.00 0.00 C ATOM 102 CG GLN A 8 -6.593 10.018 0.029 1.00 0.00 C ATOM 103 CD GLN A 8 -8.053 10.238 0.352 1.00 0.00 C ATOM 104 OE1 GLN A 8 -8.823 9.279 0.501 1.00 0.00 O ATOM 105 NE2 GLN A 8 -8.450 11.470 0.473 1.00 0.00 N ATOM 0 H GLN A 8 -4.277 9.740 2.154 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.075 8.987 2.516 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.049 8.563 0.282 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.668 7.895 0.257 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.008 10.857 0.406 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.460 9.996 -1.053 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.787 12.234 0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.424 11.672 0.698 1.00 0.00 H new ATOM 114 N THR A 9 -6.779 6.689 3.232 1.00 0.00 N ATOM 115 CA THR A 9 -6.661 5.329 3.659 1.00 0.00 C ATOM 116 C THR A 9 -6.938 4.451 2.453 1.00 0.00 C ATOM 117 O THR A 9 -8.003 4.527 1.847 1.00 0.00 O ATOM 118 CB THR A 9 -7.643 5.030 4.811 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.473 6.025 5.858 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.386 3.645 5.396 1.00 0.00 C ATOM 0 H THR A 9 -7.689 7.112 3.414 1.00 0.00 H new ATOM 0 HA THR A 9 -5.661 5.131 4.044 1.00 0.00 H new ATOM 0 HB THR A 9 -8.659 5.063 4.418 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.097 5.839 6.591 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.090 3.456 6.206 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.517 2.892 4.619 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.368 3.596 5.781 1.00 0.00 H new ATOM 128 N TYR A 10 -5.977 3.662 2.096 1.00 0.00 N ATOM 129 CA TYR A 10 -6.047 2.895 0.905 1.00 0.00 C ATOM 130 C TYR A 10 -6.141 1.415 1.242 1.00 0.00 C ATOM 131 O TYR A 10 -5.304 0.883 1.963 1.00 0.00 O ATOM 132 CB TYR A 10 -4.792 3.197 0.078 1.00 0.00 C ATOM 133 CG TYR A 10 -4.797 2.612 -1.294 1.00 0.00 C ATOM 134 CD1 TYR A 10 -5.665 3.091 -2.243 1.00 0.00 C ATOM 135 CD2 TYR A 10 -3.917 1.610 -1.644 1.00 0.00 C ATOM 136 CE1 TYR A 10 -5.666 2.583 -3.525 1.00 0.00 C ATOM 137 CE2 TYR A 10 -3.906 1.089 -2.917 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.784 1.580 -3.856 1.00 0.00 C ATOM 139 OH TYR A 10 -4.764 1.079 -5.132 1.00 0.00 O ATOM 0 H TYR A 10 -5.117 3.534 2.630 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.936 3.155 0.330 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.677 4.278 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.920 2.823 0.615 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.358 3.877 -1.982 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.226 1.228 -0.907 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.353 2.969 -4.263 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.214 0.301 -3.177 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.083 0.378 -5.197 1.00 0.00 H new ATOM 149 N THR A 11 -7.146 0.767 0.749 1.00 0.00 N ATOM 150 CA THR A 11 -7.307 -0.637 0.980 1.00 0.00 C ATOM 151 C THR A 11 -6.593 -1.399 -0.112 1.00 0.00 C ATOM 152 O THR A 11 -6.812 -1.148 -1.309 1.00 0.00 O ATOM 153 CB THR A 11 -8.796 -1.037 1.072 1.00 0.00 C ATOM 154 OG1 THR A 11 -9.537 -0.500 -0.047 1.00 0.00 O ATOM 155 CG2 THR A 11 -9.392 -0.537 2.372 1.00 0.00 C ATOM 0 H THR A 11 -7.877 1.191 0.177 1.00 0.00 H new ATOM 0 HA THR A 11 -6.864 -0.891 1.943 1.00 0.00 H new ATOM 0 HB THR A 11 -8.862 -2.125 1.044 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.939 -0.396 -0.816 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.442 -0.825 2.425 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.852 -0.975 3.212 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.311 0.549 2.415 1.00 0.00 H new ATOM 163 N PHE A 12 -5.725 -2.290 0.272 1.00 0.00 N ATOM 164 CA PHE A 12 -4.926 -2.976 -0.698 1.00 0.00 C ATOM 165 C PHE A 12 -5.462 -4.399 -0.888 1.00 0.00 C ATOM 166 O PHE A 12 -5.840 -5.055 0.097 1.00 0.00 O ATOM 167 CB PHE A 12 -3.462 -2.998 -0.240 1.00 0.00 C ATOM 168 CG PHE A 12 -2.479 -3.028 -1.375 1.00 0.00 C ATOM 169 CD1 PHE A 12 -2.099 -4.216 -1.950 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.955 -1.850 -1.875 1.00 0.00 C ATOM 171 CE1 PHE A 12 -1.213 -4.237 -3.007 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.064 -1.861 -2.927 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.693 -3.058 -3.497 1.00 0.00 C ATOM 0 H PHE A 12 -5.554 -2.556 1.242 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.978 -2.455 -1.654 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.269 -2.119 0.374 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.301 -3.871 0.393 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.499 -5.145 -1.570 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.248 -0.908 -1.435 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.926 -5.179 -3.451 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.658 -0.933 -3.303 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.002 -3.073 -4.324 1.00 0.00 H new ATOM 183 N PRO A 13 -5.547 -4.876 -2.151 1.00 0.00 N ATOM 184 CA PRO A 13 -6.037 -6.224 -2.472 1.00 0.00 C ATOM 185 C PRO A 13 -5.253 -7.336 -1.751 1.00 0.00 C ATOM 186 O PRO A 13 -5.800 -8.045 -0.904 1.00 0.00 O ATOM 187 CB PRO A 13 -5.851 -6.338 -4.001 1.00 0.00 C ATOM 188 CG PRO A 13 -4.973 -5.196 -4.388 1.00 0.00 C ATOM 189 CD PRO A 13 -5.213 -4.121 -3.374 1.00 0.00 C ATOM 0 HA PRO A 13 -7.069 -6.354 -2.147 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.395 -7.291 -4.270 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.810 -6.287 -4.517 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.925 -5.496 -4.396 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.212 -4.844 -5.392 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.331 -3.497 -3.233 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.026 -3.460 -3.673 1.00 0.00 H new ATOM 197 N THR A 14 -3.991 -7.457 -2.058 1.00 0.00 N ATOM 198 CA THR A 14 -3.154 -8.478 -1.496 1.00 0.00 C ATOM 199 C THR A 14 -2.198 -7.897 -0.460 1.00 0.00 C ATOM 200 O THR A 14 -1.473 -6.936 -0.730 1.00 0.00 O ATOM 201 CB THR A 14 -2.379 -9.145 -2.623 1.00 0.00 C ATOM 202 OG1 THR A 14 -1.990 -8.125 -3.554 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.231 -10.187 -3.326 1.00 0.00 C ATOM 0 H THR A 14 -3.510 -6.841 -2.714 1.00 0.00 H new ATOM 0 HA THR A 14 -3.776 -9.214 -0.987 1.00 0.00 H new ATOM 0 HB THR A 14 -1.504 -9.652 -2.217 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.664 -8.542 -4.379 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.654 -10.649 -4.127 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.535 -10.951 -2.611 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.117 -9.710 -3.746 1.00 0.00 H new ATOM 211 N CYS A 15 -2.179 -8.483 0.707 1.00 0.00 N ATOM 212 CA CYS A 15 -1.370 -7.970 1.793 1.00 0.00 C ATOM 213 C CYS A 15 0.128 -8.120 1.511 1.00 0.00 C ATOM 214 O CYS A 15 0.922 -7.246 1.868 1.00 0.00 O ATOM 215 CB CYS A 15 -1.740 -8.637 3.102 1.00 0.00 C ATOM 216 SG CYS A 15 -0.970 -7.865 4.553 1.00 0.00 S ATOM 0 H CYS A 15 -2.715 -9.320 0.936 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.579 -6.904 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.823 -8.612 3.219 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.448 -9.686 3.061 1.00 0.00 H new ATOM 221 N GLU A 16 0.504 -9.197 0.837 1.00 0.00 N ATOM 222 CA GLU A 16 1.898 -9.435 0.484 1.00 0.00 C ATOM 223 C GLU A 16 2.407 -8.318 -0.438 1.00 0.00 C ATOM 224 O GLU A 16 3.519 -7.802 -0.270 1.00 0.00 O ATOM 225 CB GLU A 16 2.021 -10.774 -0.213 1.00 0.00 C ATOM 226 CG GLU A 16 3.424 -11.174 -0.578 1.00 0.00 C ATOM 227 CD GLU A 16 3.433 -12.393 -1.431 1.00 0.00 C ATOM 228 OE1 GLU A 16 3.042 -12.293 -2.604 1.00 0.00 O ATOM 229 OE2 GLU A 16 3.816 -13.472 -0.963 1.00 0.00 O ATOM 0 H GLU A 16 -0.139 -9.923 0.522 1.00 0.00 H new ATOM 0 HA GLU A 16 2.501 -9.443 1.392 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.596 -11.543 0.432 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.418 -10.751 -1.121 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.913 -10.355 -1.105 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.000 -11.358 0.329 1.00 0.00 H new ATOM 236 N GLU A 17 1.576 -7.928 -1.380 1.00 0.00 N ATOM 237 CA GLU A 17 1.917 -6.878 -2.313 1.00 0.00 C ATOM 238 C GLU A 17 1.783 -5.511 -1.661 1.00 0.00 C ATOM 239 O GLU A 17 2.442 -4.565 -2.057 1.00 0.00 O ATOM 240 CB GLU A 17 1.086 -6.984 -3.581 1.00 0.00 C ATOM 241 CG GLU A 17 1.389 -8.229 -4.395 1.00 0.00 C ATOM 242 CD GLU A 17 0.476 -8.390 -5.576 1.00 0.00 C ATOM 243 OE1 GLU A 17 0.732 -7.802 -6.639 1.00 0.00 O ATOM 244 OE2 GLU A 17 -0.512 -9.133 -5.466 1.00 0.00 O ATOM 0 H GLU A 17 0.648 -8.329 -1.520 1.00 0.00 H new ATOM 0 HA GLU A 17 2.961 -7.001 -2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.029 -6.980 -3.316 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.263 -6.103 -4.198 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.421 -8.188 -4.743 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.304 -9.106 -3.754 1.00 0.00 H new ATOM 251 N ALA A 18 0.957 -5.422 -0.626 1.00 0.00 N ATOM 252 CA ALA A 18 0.817 -4.187 0.151 1.00 0.00 C ATOM 253 C ALA A 18 2.133 -3.844 0.821 1.00 0.00 C ATOM 254 O ALA A 18 2.455 -2.688 1.021 1.00 0.00 O ATOM 255 CB ALA A 18 -0.279 -4.325 1.202 1.00 0.00 C ATOM 0 H ALA A 18 0.370 -6.190 -0.301 1.00 0.00 H new ATOM 0 HA ALA A 18 0.539 -3.384 -0.532 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.363 -3.395 1.765 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.229 -4.539 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.030 -5.140 1.882 1.00 0.00 H new ATOM 261 N LYS A 19 2.894 -4.871 1.136 1.00 0.00 N ATOM 262 CA LYS A 19 4.198 -4.721 1.751 1.00 0.00 C ATOM 263 C LYS A 19 5.263 -4.459 0.678 1.00 0.00 C ATOM 264 O LYS A 19 6.383 -4.052 0.982 1.00 0.00 O ATOM 265 CB LYS A 19 4.526 -5.987 2.532 1.00 0.00 C ATOM 266 CG LYS A 19 3.497 -6.308 3.615 1.00 0.00 C ATOM 267 CD LYS A 19 3.726 -7.676 4.236 1.00 0.00 C ATOM 268 CE LYS A 19 5.068 -7.765 4.933 1.00 0.00 C ATOM 269 NZ LYS A 19 5.301 -9.100 5.517 1.00 0.00 N ATOM 0 H LYS A 19 2.624 -5.841 0.972 1.00 0.00 H new ATOM 0 HA LYS A 19 4.187 -3.870 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.590 -6.827 1.840 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.508 -5.878 2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.541 -5.546 4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.496 -6.268 3.186 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.931 -7.887 4.951 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.669 -8.440 3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.862 -7.537 4.221 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.119 -7.012 5.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.230 -9.117 5.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.559 -9.308 6.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.279 -9.817 4.764 1.00 0.00 H new ATOM 283 N LYS A 20 4.884 -4.678 -0.570 1.00 0.00 N ATOM 284 CA LYS A 20 5.762 -4.479 -1.709 1.00 0.00 C ATOM 285 C LYS A 20 5.628 -3.029 -2.161 1.00 0.00 C ATOM 286 O LYS A 20 6.599 -2.399 -2.582 1.00 0.00 O ATOM 287 CB LYS A 20 5.342 -5.439 -2.838 1.00 0.00 C ATOM 288 CG LYS A 20 6.198 -5.419 -4.092 1.00 0.00 C ATOM 289 CD LYS A 20 7.608 -5.908 -3.829 1.00 0.00 C ATOM 290 CE LYS A 20 8.407 -6.027 -5.122 1.00 0.00 C ATOM 291 NZ LYS A 20 8.560 -4.734 -5.826 1.00 0.00 N ATOM 0 H LYS A 20 3.950 -5.002 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 20 6.800 -4.684 -1.446 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.341 -6.454 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.315 -5.206 -3.121 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.735 -6.043 -4.856 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.235 -4.404 -4.489 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.112 -5.220 -3.150 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.572 -6.877 -3.332 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.394 -6.432 -4.897 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.914 -6.739 -5.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.181 -4.859 -6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.628 -4.398 -6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.979 -4.035 -5.180 1.00 0.00 H new ATOM 305 N MET A 21 4.408 -2.528 -2.056 1.00 0.00 N ATOM 306 CA MET A 21 4.040 -1.157 -2.363 1.00 0.00 C ATOM 307 C MET A 21 4.923 -0.192 -1.587 1.00 0.00 C ATOM 308 O MET A 21 4.837 -0.108 -0.350 1.00 0.00 O ATOM 309 CB MET A 21 2.564 -0.941 -1.979 1.00 0.00 C ATOM 310 CG MET A 21 2.030 0.479 -2.160 1.00 0.00 C ATOM 311 SD MET A 21 2.036 1.032 -3.871 1.00 0.00 S ATOM 312 CE MET A 21 1.235 2.628 -3.699 1.00 0.00 C ATOM 0 H MET A 21 3.616 -3.089 -1.742 1.00 0.00 H new ATOM 0 HA MET A 21 4.176 -0.971 -3.428 1.00 0.00 H new ATOM 0 HB2 MET A 21 1.951 -1.618 -2.574 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.434 -1.227 -0.935 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.012 0.528 -1.774 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.631 1.164 -1.562 1.00 0.00 H new ATOM 0 HE1 MET A 21 1.160 3.105 -4.676 1.00 0.00 H new ATOM 0 HE2 MET A 21 0.236 2.491 -3.285 1.00 0.00 H new ATOM 0 HE3 MET A 21 1.821 3.259 -3.031 1.00 0.00 H new ATOM 322 N LYS A 22 5.808 0.471 -2.302 1.00 0.00 N ATOM 323 CA LYS A 22 6.694 1.450 -1.699 1.00 0.00 C ATOM 324 C LYS A 22 5.878 2.595 -1.136 1.00 0.00 C ATOM 325 O LYS A 22 4.844 2.972 -1.711 1.00 0.00 O ATOM 326 CB LYS A 22 7.710 2.005 -2.708 1.00 0.00 C ATOM 327 CG LYS A 22 8.711 0.999 -3.268 1.00 0.00 C ATOM 328 CD LYS A 22 9.654 1.689 -4.249 1.00 0.00 C ATOM 329 CE LYS A 22 10.666 0.734 -4.864 1.00 0.00 C ATOM 330 NZ LYS A 22 11.551 1.429 -5.830 1.00 0.00 N ATOM 0 H LYS A 22 5.935 0.350 -3.307 1.00 0.00 H new ATOM 0 HA LYS A 22 7.247 0.948 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.162 2.445 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.265 2.812 -2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.283 0.552 -2.455 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.182 0.188 -3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.069 2.152 -5.043 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.184 2.491 -3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.269 0.284 -4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.142 -0.078 -5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.229 0.750 -6.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.977 1.838 -6.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.069 2.188 -5.343 1.00 0.00 H new ATOM 344 N LYS A 23 6.314 3.140 -0.035 1.00 0.00 N ATOM 345 CA LYS A 23 5.628 4.252 0.569 1.00 0.00 C ATOM 346 C LYS A 23 5.952 5.543 -0.161 1.00 0.00 C ATOM 347 O LYS A 23 6.951 6.217 0.121 1.00 0.00 O ATOM 348 CB LYS A 23 5.910 4.350 2.072 1.00 0.00 C ATOM 349 CG LYS A 23 5.349 3.182 2.867 1.00 0.00 C ATOM 350 CD LYS A 23 5.661 3.297 4.345 1.00 0.00 C ATOM 351 CE LYS A 23 5.004 2.167 5.123 1.00 0.00 C ATOM 352 NZ LYS A 23 5.346 2.186 6.565 1.00 0.00 N ATOM 0 H LYS A 23 7.147 2.831 0.467 1.00 0.00 H new ATOM 0 HA LYS A 23 4.556 4.078 0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.987 4.404 2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.485 5.278 2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.269 3.134 2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.762 2.250 2.481 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.740 3.270 4.497 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.309 4.257 4.722 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.922 2.236 5.010 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.309 1.212 4.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.871 1.395 7.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.376 2.092 6.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.032 3.084 6.985 1.00 0.00 H new ATOM 366 N ARG A 24 5.140 5.828 -1.145 1.00 0.00 N ATOM 367 CA ARG A 24 5.252 7.015 -1.964 1.00 0.00 C ATOM 368 C ARG A 24 3.858 7.377 -2.413 1.00 0.00 C ATOM 369 O ARG A 24 3.364 8.455 -2.120 1.00 0.00 O ATOM 370 CB ARG A 24 6.090 6.743 -3.223 1.00 0.00 C ATOM 371 CG ARG A 24 6.388 7.986 -4.056 1.00 0.00 C ATOM 372 CD ARG A 24 6.641 7.639 -5.515 1.00 0.00 C ATOM 373 NE ARG A 24 5.401 7.197 -6.181 1.00 0.00 N ATOM 374 CZ ARG A 24 5.208 7.103 -7.506 1.00 0.00 C ATOM 375 NH1 ARG A 24 6.201 7.312 -8.361 1.00 0.00 N ATOM 376 NH2 ARG A 24 4.005 6.803 -7.961 1.00 0.00 N ATOM 0 H ARG A 24 4.360 5.227 -1.409 1.00 0.00 H new ATOM 0 HA ARG A 24 5.729 7.808 -1.388 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.033 6.284 -2.926 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.565 6.019 -3.846 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.550 8.680 -3.987 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.259 8.497 -3.647 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.045 8.508 -6.033 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.392 6.852 -5.579 1.00 0.00 H new ATOM 0 HE ARG A 24 4.619 6.939 -5.579 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.131 7.549 -8.015 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.035 7.236 -9.364 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.237 6.646 -7.308 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.844 6.728 -8.965 1.00 0.00 H new ATOM 390 N CYS A 25 3.235 6.408 -3.094 1.00 0.00 N ATOM 391 CA CYS A 25 1.907 6.518 -3.673 1.00 0.00 C ATOM 392 C CYS A 25 1.967 7.400 -4.907 1.00 0.00 C ATOM 393 O CYS A 25 1.832 8.638 -4.808 1.00 0.00 O ATOM 394 CB CYS A 25 0.849 7.000 -2.659 1.00 0.00 C ATOM 395 SG CYS A 25 -0.867 6.994 -3.286 1.00 0.00 S ATOM 396 OXT CYS A 25 2.217 6.856 -6.001 1.00 0.00 O ATOM 0 H CYS A 25 3.664 5.497 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 25 1.581 5.521 -3.969 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.900 6.367 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.103 8.012 -2.343 1.00 0.00 H new