USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 11 SER OG : rot -46:sc= 0.53 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.235 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 2.34 (180deg=2.18) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -4.756 3.945 -0.544 1.00 0.00 N ATOM 43 CA CYS A 4 -5.126 3.498 0.787 1.00 0.00 C ATOM 44 C CYS A 4 -6.094 4.468 1.447 1.00 0.00 C ATOM 45 O CYS A 4 -6.143 5.667 1.174 1.00 0.00 O ATOM 46 CB CYS A 4 -3.924 3.313 1.709 1.00 0.00 C ATOM 47 SG CYS A 4 -2.910 1.846 1.432 1.00 0.00 S ATOM 0 HA CYS A 4 -5.603 2.529 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.285 4.191 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.284 3.289 2.737 1.00 0.00 H new ATOM 52 N VAL A 5 -6.815 3.923 2.413 1.00 0.00 N ATOM 53 CA VAL A 5 -7.909 4.579 3.104 1.00 0.00 C ATOM 54 C VAL A 5 -7.324 5.249 4.335 1.00 0.00 C ATOM 55 O VAL A 5 -7.562 4.865 5.483 1.00 0.00 O ATOM 56 CB VAL A 5 -9.023 3.576 3.407 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.239 4.329 3.966 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.417 2.863 2.108 1.00 0.00 C ATOM 0 H VAL A 5 -6.646 2.975 2.749 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.382 5.347 2.491 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.679 2.845 4.138 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.037 3.620 4.184 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.956 4.849 4.881 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.588 5.053 3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.211 2.145 2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.769 3.596 1.383 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.551 2.340 1.703 1.00 0.00 H new ATOM 68 N ARG A 6 -6.496 6.244 4.048 1.00 0.00 N ATOM 69 CA ARG A 6 -5.642 6.895 5.030 1.00 0.00 C ATOM 70 C ARG A 6 -4.695 5.864 5.660 1.00 0.00 C ATOM 71 O ARG A 6 -4.696 5.670 6.874 1.00 0.00 O ATOM 72 CB ARG A 6 -6.450 7.701 6.063 1.00 0.00 C ATOM 73 CG ARG A 6 -7.337 8.755 5.386 1.00 0.00 C ATOM 74 CD ARG A 6 -8.090 9.606 6.420 1.00 0.00 C ATOM 75 NE ARG A 6 -7.181 10.385 7.281 1.00 0.00 N ATOM 76 CZ ARG A 6 -6.596 11.551 6.953 1.00 0.00 C ATOM 77 NH1 ARG A 6 -6.779 12.071 5.735 1.00 0.00 N ATOM 78 NH2 ARG A 6 -5.830 12.189 7.846 1.00 0.00 N ATOM 0 H ARG A 6 -6.398 6.628 3.108 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.025 7.637 4.523 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.071 7.024 6.649 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.768 8.190 6.758 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.722 9.401 4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.053 8.262 4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.767 10.286 5.902 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.706 8.956 7.042 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.978 10.007 8.206 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.362 11.584 5.055 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.336 12.955 5.486 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.690 11.791 8.775 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.386 13.073 7.598 1.00 0.00 H new ATOM 92 N GLY A 7 -3.948 5.150 4.812 1.00 0.00 N ATOM 93 CA GLY A 7 -2.825 4.318 5.217 1.00 0.00 C ATOM 94 C GLY A 7 -3.176 2.891 5.649 1.00 0.00 C ATOM 95 O GLY A 7 -2.410 2.269 6.378 1.00 0.00 O ATOM 0 H GLY A 7 -4.116 5.138 3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.120 4.264 4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.310 4.811 6.042 1.00 0.00 H new ATOM 99 N ARG A 8 -4.315 2.356 5.198 1.00 0.00 N ATOM 100 CA ARG A 8 -4.783 1.004 5.379 1.00 0.00 C ATOM 101 C ARG A 8 -5.401 0.591 4.047 1.00 0.00 C ATOM 102 O ARG A 8 -6.064 1.415 3.417 1.00 0.00 O ATOM 103 CB ARG A 8 -5.859 0.982 6.455 1.00 0.00 C ATOM 104 CG ARG A 8 -5.218 1.548 7.717 1.00 0.00 C ATOM 105 CD ARG A 8 -6.139 1.454 8.934 1.00 0.00 C ATOM 106 NE ARG A 8 -7.480 2.016 8.674 1.00 0.00 N ATOM 107 CZ ARG A 8 -7.712 3.168 8.021 1.00 0.00 C ATOM 108 NH1 ARG A 8 -6.783 4.124 7.978 1.00 0.00 N ATOM 109 NH2 ARG A 8 -8.851 3.348 7.349 1.00 0.00 N ATOM 0 H ARG A 8 -4.976 2.912 4.656 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.976 0.335 5.678 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.720 1.579 6.155 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.219 -0.033 6.624 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.293 1.010 7.923 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.950 2.591 7.548 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.238 0.410 9.231 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.684 1.982 9.772 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.287 1.493 9.014 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.886 3.985 8.443 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.969 4.994 7.480 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.553 2.609 7.328 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.019 4.225 6.856 1.00 0.00 H new ATOM 123 N CYS A 9 -5.201 -0.657 3.642 1.00 0.00 N ATOM 124 CA CYS A 9 -5.904 -1.290 2.526 1.00 0.00 C ATOM 125 C CYS A 9 -6.589 -2.568 3.011 1.00 0.00 C ATOM 126 O CYS A 9 -6.312 -3.018 4.125 1.00 0.00 O ATOM 127 CB CYS A 9 -4.953 -1.631 1.372 1.00 0.00 C ATOM 128 SG CYS A 9 -5.223 -0.673 -0.134 1.00 0.00 S ATOM 0 H CYS A 9 -4.527 -1.277 4.092 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.644 -0.581 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.927 -1.476 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.055 -2.690 1.136 1.00 0.00 H new ATOM 133 N PRO A 10 -7.459 -3.178 2.188 1.00 0.00 N ATOM 134 CA PRO A 10 -8.060 -4.464 2.491 1.00 0.00 C ATOM 135 C PRO A 10 -7.015 -5.577 2.587 1.00 0.00 C ATOM 136 O PRO A 10 -5.847 -5.400 2.240 1.00 0.00 O ATOM 137 CB PRO A 10 -9.041 -4.759 1.350 1.00 0.00 C ATOM 138 CG PRO A 10 -9.285 -3.396 0.712 1.00 0.00 C ATOM 139 CD PRO A 10 -7.944 -2.693 0.907 1.00 0.00 C ATOM 0 HA PRO A 10 -8.558 -4.427 3.460 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.620 -5.465 0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.967 -5.197 1.723 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.548 -3.483 -0.342 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.099 -2.860 1.200 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.249 -2.935 0.103 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.061 -1.609 0.912 1.00 0.00 H new ATOM 147 N SER A 11 -7.485 -6.744 3.036 1.00 0.00 N ATOM 148 CA SER A 11 -6.775 -8.017 3.127 1.00 0.00 C ATOM 149 C SER A 11 -5.288 -7.903 3.456 1.00 0.00 C ATOM 150 O SER A 11 -4.442 -8.612 2.902 1.00 0.00 O ATOM 151 CB SER A 11 -7.058 -8.859 1.874 1.00 0.00 C ATOM 152 OG SER A 11 -6.496 -10.149 1.998 1.00 0.00 O ATOM 0 H SER A 11 -8.445 -6.827 3.370 1.00 0.00 H new ATOM 0 HA SER A 11 -7.173 -8.540 3.997 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.134 -8.940 1.720 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.647 -8.361 0.996 1.00 0.00 H new ATOM 0 HG SER A 11 -5.580 -10.075 2.338 1.00 0.00 H new ATOM 158 N GLY A 12 -5.008 -7.047 4.429 1.00 0.00 N ATOM 159 CA GLY A 12 -3.684 -6.738 4.934 1.00 0.00 C ATOM 160 C GLY A 12 -2.685 -6.483 3.806 1.00 0.00 C ATOM 161 O GLY A 12 -1.598 -7.065 3.808 1.00 0.00 O ATOM 0 H GLY A 12 -5.739 -6.524 4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.737 -5.859 5.576 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.330 -7.563 5.552 1.00 0.00 H new ATOM 165 N MET A 13 -3.063 -5.677 2.814 1.00 0.00 N ATOM 166 CA MET A 13 -2.100 -5.172 1.839 1.00 0.00 C ATOM 167 C MET A 13 -1.330 -4.021 2.485 1.00 0.00 C ATOM 168 O MET A 13 -1.914 -3.239 3.234 1.00 0.00 O ATOM 169 CB MET A 13 -2.789 -4.718 0.553 1.00 0.00 C ATOM 170 CG MET A 13 -3.486 -5.861 -0.189 1.00 0.00 C ATOM 171 SD MET A 13 -4.243 -5.351 -1.752 1.00 0.00 S ATOM 172 CE MET A 13 -5.003 -6.912 -2.246 1.00 0.00 C ATOM 0 H MET A 13 -4.022 -5.362 2.666 1.00 0.00 H new ATOM 0 HA MET A 13 -1.413 -5.970 1.557 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.522 -3.948 0.793 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.051 -4.261 -0.106 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.761 -6.651 -0.386 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.255 -6.287 0.456 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.518 -6.781 -3.198 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.231 -7.674 -2.353 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.719 -7.225 -1.486 1.00 0.00 H new ATOM 182 N CYS A 14 -0.028 -3.906 2.203 1.00 0.00 N ATOM 183 CA CYS A 14 0.750 -2.793 2.723 1.00 0.00 C ATOM 184 C CYS A 14 0.541 -1.617 1.789 1.00 0.00 C ATOM 185 O CYS A 14 0.431 -1.812 0.577 1.00 0.00 O ATOM 186 CB CYS A 14 2.250 -3.084 2.730 1.00 0.00 C ATOM 187 SG CYS A 14 2.879 -4.401 3.790 1.00 0.00 S ATOM 0 H CYS A 14 0.497 -4.563 1.626 1.00 0.00 H new ATOM 0 HA CYS A 14 0.424 -2.603 3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.545 -3.316 1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.763 -2.163 3.009 1.00 0.00 H new ATOM 192 N CYS A 15 0.527 -0.404 2.337 1.00 0.00 N ATOM 193 CA CYS A 15 0.575 0.797 1.521 1.00 0.00 C ATOM 194 C CYS A 15 2.004 0.976 1.002 1.00 0.00 C ATOM 195 O CYS A 15 2.954 0.477 1.603 1.00 0.00 O ATOM 196 CB CYS A 15 0.054 2.020 2.286 1.00 0.00 C ATOM 197 SG CYS A 15 -1.579 1.779 3.030 1.00 0.00 S ATOM 0 H CYS A 15 0.483 -0.232 3.341 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.091 0.693 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.766 2.276 3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.011 2.870 1.606 1.00 0.00 H new ATOM 202 N SER A 16 2.155 1.655 -0.133 1.00 0.00 N ATOM 203 CA SER A 16 3.440 2.004 -0.711 1.00 0.00 C ATOM 204 C SER A 16 3.855 3.364 -0.141 1.00 0.00 C ATOM 205 O SER A 16 3.011 4.083 0.399 1.00 0.00 O ATOM 206 CB SER A 16 3.331 2.158 -2.237 1.00 0.00 C ATOM 207 OG SER A 16 2.142 2.836 -2.602 1.00 0.00 O ATOM 0 H SER A 16 1.364 1.984 -0.686 1.00 0.00 H new ATOM 0 HA SER A 16 4.159 1.219 -0.478 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.195 2.707 -2.612 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.350 1.174 -2.706 1.00 0.00 H new ATOM 0 HG SER A 16 2.100 2.921 -3.577 1.00 0.00 H new ATOM 213 N GLN A 17 5.099 3.796 -0.383 1.00 0.00 N ATOM 214 CA GLN A 17 5.473 5.184 -0.108 1.00 0.00 C ATOM 215 C GLN A 17 4.566 6.173 -0.862 1.00 0.00 C ATOM 216 O GLN A 17 4.393 7.311 -0.437 1.00 0.00 O ATOM 217 CB GLN A 17 6.969 5.431 -0.325 1.00 0.00 C ATOM 218 CG GLN A 17 7.282 5.481 -1.811 1.00 0.00 C ATOM 219 CD GLN A 17 8.760 5.720 -2.107 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.416 4.913 -2.762 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.308 6.833 -1.632 1.00 0.00 N ATOM 0 H GLN A 17 5.848 3.216 -0.761 1.00 0.00 H new ATOM 0 HA GLN A 17 5.302 5.371 0.952 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.263 6.368 0.148 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.548 4.639 0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.973 4.543 -2.272 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.693 6.273 -2.273 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.744 7.488 -1.091 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.293 7.032 -1.808 1.00 0.00 H new ATOM 230 N PHE A 18 3.973 5.730 -1.976 1.00 0.00 N ATOM 231 CA PHE A 18 3.146 6.464 -2.879 1.00 0.00 C ATOM 232 C PHE A 18 1.662 6.353 -2.517 1.00 0.00 C ATOM 233 O PHE A 18 0.810 6.815 -3.270 1.00 0.00 O ATOM 234 CB PHE A 18 3.403 5.796 -4.210 1.00 0.00 C ATOM 235 CG PHE A 18 4.851 5.588 -4.622 1.00 0.00 C ATOM 236 CD1 PHE A 18 5.716 6.692 -4.739 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.323 4.295 -4.918 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.061 6.498 -5.099 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.669 4.102 -5.275 1.00 0.00 C ATOM 240 CZ PHE A 18 7.540 5.202 -5.358 1.00 0.00 C ATOM 0 H PHE A 18 4.083 4.761 -2.275 1.00 0.00 H new ATOM 0 HA PHE A 18 3.374 7.530 -2.867 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.913 4.822 -4.198 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.915 6.389 -4.984 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.346 7.689 -4.552 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.651 3.451 -4.871 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.727 7.345 -5.177 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.034 3.108 -5.486 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.577 5.052 -5.621 1.00 0.00 H new ATOM 250 N GLY A 19 1.343 5.710 -1.390 1.00 0.00 N ATOM 251 CA GLY A 19 0.012 5.654 -0.845 1.00 0.00 C ATOM 252 C GLY A 19 -0.956 4.754 -1.616 1.00 0.00 C ATOM 253 O GLY A 19 -2.134 4.706 -1.267 1.00 0.00 O ATOM 0 H GLY A 19 2.030 5.207 -0.829 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.070 5.304 0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.397 6.664 -0.816 1.00 0.00 H new ATOM 257 N TYR A 20 -0.468 3.984 -2.597 1.00 0.00 N ATOM 258 CA TYR A 20 -1.239 2.896 -3.197 1.00 0.00 C ATOM 259 C TYR A 20 -0.899 1.654 -2.388 1.00 0.00 C ATOM 260 O TYR A 20 -0.183 1.785 -1.402 1.00 0.00 O ATOM 261 CB TYR A 20 -0.867 2.701 -4.665 1.00 0.00 C ATOM 262 CG TYR A 20 -1.053 3.958 -5.487 1.00 0.00 C ATOM 263 CD1 TYR A 20 -2.347 4.423 -5.784 1.00 0.00 C ATOM 264 CD2 TYR A 20 0.068 4.706 -5.892 1.00 0.00 C ATOM 265 CE1 TYR A 20 -2.521 5.633 -6.478 1.00 0.00 C ATOM 266 CE2 TYR A 20 -0.106 5.915 -6.587 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.399 6.381 -6.874 1.00 0.00 C ATOM 268 OH TYR A 20 -1.558 7.557 -7.543 1.00 0.00 O ATOM 0 H TYR A 20 0.465 4.099 -2.992 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.307 3.111 -3.176 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.172 2.378 -4.732 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.477 1.902 -5.087 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.209 3.849 -5.478 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.063 4.351 -5.669 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.515 5.987 -6.707 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.755 6.486 -6.901 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.679 7.943 -7.739 1.00 0.00 H new ATOM 278 N CYS A 21 -1.335 0.458 -2.782 1.00 0.00 N ATOM 279 CA CYS A 21 -1.194 -0.695 -1.893 1.00 0.00 C ATOM 280 C CYS A 21 -1.054 -2.032 -2.597 1.00 0.00 C ATOM 281 O CYS A 21 -1.495 -2.197 -3.736 1.00 0.00 O ATOM 282 CB CYS A 21 -2.348 -0.736 -0.900 1.00 0.00 C ATOM 283 SG CYS A 21 -3.865 -1.529 -1.454 1.00 0.00 S ATOM 0 H CYS A 21 -1.775 0.264 -3.681 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.248 -0.546 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.005 -1.249 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.585 0.288 -0.612 1.00 0.00 H new ATOM 288 N GLY A 22 -0.410 -2.973 -1.908 1.00 0.00 N ATOM 289 CA GLY A 22 -0.178 -4.324 -2.336 1.00 0.00 C ATOM 290 C GLY A 22 0.572 -5.030 -1.212 1.00 0.00 C ATOM 291 O GLY A 22 1.353 -4.421 -0.481 1.00 0.00 O ATOM 0 H GLY A 22 -0.019 -2.787 -0.984 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.121 -4.829 -2.546 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.404 -4.341 -3.257 1.00 0.00 H new ATOM 295 N LYS A 23 0.323 -6.323 -1.046 1.00 0.00 N ATOM 296 CA LYS A 23 0.967 -7.115 -0.010 1.00 0.00 C ATOM 297 C LYS A 23 2.350 -7.530 -0.519 1.00 0.00 C ATOM 298 O LYS A 23 2.574 -8.697 -0.833 1.00 0.00 O ATOM 299 CB LYS A 23 0.084 -8.327 0.339 1.00 0.00 C ATOM 300 CG LYS A 23 0.610 -9.094 1.565 1.00 0.00 C ATOM 301 CD LYS A 23 -0.062 -10.467 1.719 1.00 0.00 C ATOM 302 CE LYS A 23 -1.583 -10.401 1.920 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.953 -9.682 3.153 1.00 0.00 N ATOM 0 H LYS A 23 -0.330 -6.850 -1.626 1.00 0.00 H new ATOM 0 HA LYS A 23 1.094 -6.539 0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.934 -7.989 0.533 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.039 -9.000 -0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.688 -9.227 1.474 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.436 -8.503 2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.151 -11.065 0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.384 -10.985 2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.040 -9.907 1.063 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.987 -11.413 1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.989 -9.619 3.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.583 -10.195 3.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.548 -8.724 3.131 1.00 0.00 H new ATOM 317 N GLY A 24 3.291 -6.584 -0.595 1.00 0.00 N ATOM 318 CA GLY A 24 4.667 -6.939 -0.891 1.00 0.00 C ATOM 319 C GLY A 24 5.648 -5.770 -0.765 1.00 0.00 C ATOM 320 O GLY A 24 5.229 -4.609 -0.809 1.00 0.00 O ATOM 0 H GLY A 24 3.123 -5.587 -0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.979 -7.737 -0.218 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.720 -7.338 -1.904 1.00 0.00 H new ATOM 324 N PRO A 25 6.957 -6.077 -0.638 1.00 0.00 N ATOM 325 CA PRO A 25 8.036 -5.115 -0.434 1.00 0.00 C ATOM 326 C PRO A 25 8.020 -3.932 -1.399 1.00 0.00 C ATOM 327 O PRO A 25 8.359 -2.819 -1.005 1.00 0.00 O ATOM 328 CB PRO A 25 9.338 -5.906 -0.582 1.00 0.00 C ATOM 329 CG PRO A 25 8.939 -7.302 -0.121 1.00 0.00 C ATOM 330 CD PRO A 25 7.507 -7.429 -0.639 1.00 0.00 C ATOM 0 HA PRO A 25 7.921 -4.661 0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.696 -5.907 -1.612 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.136 -5.490 0.033 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.591 -8.069 -0.540 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.988 -7.400 0.964 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.491 -7.856 -1.642 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.919 -8.090 -0.002 1.00 0.00 H new ATOM 338 N LYS A 26 7.632 -4.163 -2.657 1.00 0.00 N ATOM 339 CA LYS A 26 7.551 -3.111 -3.662 1.00 0.00 C ATOM 340 C LYS A 26 6.772 -1.909 -3.120 1.00 0.00 C ATOM 341 O LYS A 26 7.176 -0.762 -3.329 1.00 0.00 O ATOM 342 CB LYS A 26 6.956 -3.669 -4.964 1.00 0.00 C ATOM 343 CG LYS A 26 7.958 -4.641 -5.609 1.00 0.00 C ATOM 344 CD LYS A 26 7.484 -5.153 -6.976 1.00 0.00 C ATOM 345 CE LYS A 26 8.555 -6.086 -7.570 1.00 0.00 C ATOM 346 NZ LYS A 26 8.191 -6.599 -8.908 1.00 0.00 N ATOM 0 H LYS A 26 7.366 -5.085 -3.002 1.00 0.00 H new ATOM 0 HA LYS A 26 8.553 -2.753 -3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.017 -4.182 -4.757 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.729 -2.854 -5.651 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.920 -4.142 -5.725 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.117 -5.489 -4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.539 -5.686 -6.870 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.303 -4.314 -7.648 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.501 -5.549 -7.637 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.713 -6.927 -6.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.947 -7.221 -9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.303 -7.136 -8.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.067 -5.801 -9.564 1.00 0.00 H new ATOM 360 N TYR A 27 5.717 -2.162 -2.343 1.00 0.00 N ATOM 361 CA TYR A 27 5.000 -1.141 -1.624 1.00 0.00 C ATOM 362 C TYR A 27 5.571 -1.043 -0.208 1.00 0.00 C ATOM 363 O TYR A 27 6.119 -0.013 0.179 1.00 0.00 O ATOM 364 CB TYR A 27 3.529 -1.549 -1.551 1.00 0.00 C ATOM 365 CG TYR A 27 2.786 -1.710 -2.871 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.014 -2.836 -3.685 1.00 0.00 C ATOM 367 CD2 TYR A 27 1.825 -0.763 -3.269 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.360 -2.958 -4.925 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.201 -0.861 -4.524 1.00 0.00 C ATOM 370 CZ TYR A 27 1.448 -1.972 -5.341 1.00 0.00 C ATOM 371 OH TYR A 27 0.784 -2.111 -6.529 1.00 0.00 O ATOM 0 H TYR A 27 5.342 -3.100 -2.202 1.00 0.00 H new ATOM 0 HA TYR A 27 5.097 -0.178 -2.125 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.467 -2.494 -1.011 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.001 -0.805 -0.954 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.693 -3.609 -3.357 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.564 0.047 -2.604 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.559 -3.810 -5.558 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.532 -0.082 -4.858 1.00 0.00 H new ATOM 0 HH TYR A 27 0.191 -1.342 -6.664 1.00 0.00 H new ATOM 381 N CYS A 28 5.502 -2.155 0.519 1.00 0.00 N ATOM 382 CA CYS A 28 5.710 -2.222 1.963 1.00 0.00 C ATOM 383 C CYS A 28 7.083 -1.738 2.424 1.00 0.00 C ATOM 384 O CYS A 28 7.218 -1.174 3.506 1.00 0.00 O ATOM 385 CB CYS A 28 5.490 -3.663 2.446 1.00 0.00 C ATOM 386 SG CYS A 28 4.832 -3.748 4.125 1.00 0.00 S ATOM 0 H CYS A 28 5.293 -3.064 0.106 1.00 0.00 H new ATOM 0 HA CYS A 28 4.983 -1.540 2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.804 -4.168 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.436 -4.203 2.404 1.00 0.00 H new