USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 11 CYS SG : rot 100:sc= 0.281 USER MOD Set 1.2: A 14 CYS SG : rot -67:sc= -0.159 USER MOD Set 1.3: A 30 HIS : no HD1:sc= -1.72 K(o=-1.6,f=0.52) USER MOD Set 1.4: A 34 CYS SG : rot 137:sc= -0.0289 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 159:sc= -2.56! (180deg=-4.27!) USER MOD Single : A 15 GLN : amide:sc= -0.0516 X(o=-0.052,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -52:sc= -0.213 USER MOD Single : A 24 GLN : amide:sc= 0.979 K(o=0.98,f=-0.039) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 9 -2.266 3.557 -4.678 1.00 0.00 N ATOM 103 CA ARG A 9 -2.656 4.224 -3.442 1.00 0.00 C ATOM 104 C ARG A 9 -3.683 3.394 -2.677 1.00 0.00 C ATOM 105 O ARG A 9 -4.305 3.877 -1.731 1.00 0.00 O ATOM 106 CB ARG A 9 -3.230 5.610 -3.745 1.00 0.00 C ATOM 107 CG ARG A 9 -2.893 6.653 -2.691 1.00 0.00 C ATOM 108 CD ARG A 9 -1.395 6.895 -2.606 1.00 0.00 C ATOM 109 NE ARG A 9 -1.054 8.297 -2.825 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.924 8.843 -4.029 1.00 0.00 C ATOM 111 NH1 ARG A 9 -1.106 8.108 -5.117 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.612 10.127 -4.147 1.00 0.00 N ATOM 0 HA ARG A 9 -1.767 4.333 -2.821 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.853 5.947 -4.711 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.314 5.533 -3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.401 7.588 -2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.265 6.325 -1.721 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.032 6.582 -1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.886 6.278 -3.346 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.907 8.890 -2.008 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.347 7.121 -5.031 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.006 8.530 -6.040 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.472 10.696 -3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.513 10.545 -5.072 1.00 0.00 H new ATOM 126 N SER A 10 -3.855 2.144 -3.094 1.00 0.00 N ATOM 127 CA SER A 10 -4.809 1.248 -2.451 1.00 0.00 C ATOM 128 C SER A 10 -4.371 -0.207 -2.598 1.00 0.00 C ATOM 129 O SER A 10 -3.390 -0.507 -3.278 1.00 0.00 O ATOM 130 CB SER A 10 -6.203 1.436 -3.053 1.00 0.00 C ATOM 131 OG SER A 10 -6.123 1.831 -4.411 1.00 0.00 O ATOM 0 H SER A 10 -3.346 1.729 -3.874 1.00 0.00 H new ATOM 0 HA SER A 10 -4.843 1.494 -1.390 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.765 0.505 -2.974 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.750 2.188 -2.484 1.00 0.00 H new ATOM 0 HG SER A 10 -7.027 1.943 -4.773 1.00 0.00 H new ATOM 137 N CYS A 11 -5.107 -1.106 -1.954 1.00 0.00 N ATOM 138 CA CYS A 11 -4.798 -2.530 -2.011 1.00 0.00 C ATOM 139 C CYS A 11 -5.819 -3.276 -2.864 1.00 0.00 C ATOM 140 O CYS A 11 -6.861 -3.720 -2.383 1.00 0.00 O ATOM 141 CB CYS A 11 -4.765 -3.123 -0.601 1.00 0.00 C ATOM 142 SG CYS A 11 -3.752 -4.629 -0.450 1.00 0.00 S ATOM 0 H CYS A 11 -5.922 -0.874 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.816 -2.644 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.383 -2.371 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.785 -3.351 -0.291 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.593 -4.324 0.053 1.00 0.00 H new ATOM 147 N PRO A 12 -5.515 -3.417 -4.163 1.00 0.00 N ATOM 148 CA PRO A 12 -6.393 -4.109 -5.111 1.00 0.00 C ATOM 149 C PRO A 12 -6.448 -5.612 -4.859 1.00 0.00 C ATOM 150 O PRO A 12 -7.245 -6.324 -5.470 1.00 0.00 O ATOM 151 CB PRO A 12 -5.749 -3.817 -6.468 1.00 0.00 C ATOM 152 CG PRO A 12 -4.313 -3.564 -6.160 1.00 0.00 C ATOM 153 CD PRO A 12 -4.290 -2.913 -4.805 1.00 0.00 C ATOM 0 HA PRO A 12 -7.426 -3.770 -5.032 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.865 -4.659 -7.151 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.209 -2.953 -6.947 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.745 -4.494 -6.156 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.860 -2.917 -6.912 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.399 -3.189 -4.242 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.295 -1.826 -4.882 1.00 0.00 H new ATOM 161 N MET A 13 -5.597 -6.088 -3.957 1.00 0.00 N ATOM 162 CA MET A 13 -5.550 -7.506 -3.624 1.00 0.00 C ATOM 163 C MET A 13 -6.720 -7.893 -2.724 1.00 0.00 C ATOM 164 O MET A 13 -7.296 -8.973 -2.865 1.00 0.00 O ATOM 165 CB MET A 13 -4.227 -7.848 -2.934 1.00 0.00 C ATOM 166 CG MET A 13 -3.088 -8.115 -3.904 1.00 0.00 C ATOM 167 SD MET A 13 -2.168 -6.622 -4.322 1.00 0.00 S ATOM 168 CE MET A 13 -0.869 -6.670 -3.090 1.00 0.00 C ATOM 0 H MET A 13 -4.930 -5.512 -3.443 1.00 0.00 H new ATOM 0 HA MET A 13 -5.625 -8.073 -4.552 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.947 -7.026 -2.275 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.371 -8.726 -2.305 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.408 -8.846 -3.467 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.489 -8.558 -4.816 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.029 -6.061 -3.423 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.249 -6.280 -2.146 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.538 -7.699 -2.950 1.00 0.00 H new ATOM 178 N CYS A 14 -7.069 -7.004 -1.799 1.00 0.00 N ATOM 179 CA CYS A 14 -8.169 -7.251 -0.876 1.00 0.00 C ATOM 180 C CYS A 14 -9.217 -6.146 -0.969 1.00 0.00 C ATOM 181 O CYS A 14 -10.134 -6.076 -0.152 1.00 0.00 O ATOM 182 CB CYS A 14 -7.646 -7.353 0.558 1.00 0.00 C ATOM 183 SG CYS A 14 -6.967 -5.795 1.215 1.00 0.00 S ATOM 0 H CYS A 14 -6.605 -6.105 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.637 -8.195 -1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.457 -7.685 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.872 -8.119 0.597 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.886 -5.484 0.563 1.00 0.00 H new ATOM 188 N GLN A 15 -9.071 -5.285 -1.972 1.00 0.00 N ATOM 189 CA GLN A 15 -10.005 -4.182 -2.172 1.00 0.00 C ATOM 190 C GLN A 15 -10.045 -3.273 -0.948 1.00 0.00 C ATOM 191 O GLN A 15 -11.115 -2.975 -0.418 1.00 0.00 O ATOM 192 CB GLN A 15 -11.406 -4.720 -2.469 1.00 0.00 C ATOM 193 CG GLN A 15 -11.609 -5.123 -3.921 1.00 0.00 C ATOM 194 CD GLN A 15 -13.060 -5.048 -4.350 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.676 -6.064 -4.676 1.00 0.00 O ATOM 196 NE2 GLN A 15 -13.617 -3.842 -4.353 1.00 0.00 N ATOM 0 H GLN A 15 -8.317 -5.330 -2.657 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.660 -3.597 -3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.597 -5.583 -1.831 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.141 -3.960 -2.206 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.011 -4.474 -4.561 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.243 -6.139 -4.066 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.070 -3.027 -4.075 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.592 -3.731 -4.633 1.00 0.00 H new ATOM 205 N LYS A 16 -8.872 -2.836 -0.504 1.00 0.00 N ATOM 206 CA LYS A 16 -8.772 -1.960 0.657 1.00 0.00 C ATOM 207 C LYS A 16 -8.258 -0.581 0.256 1.00 0.00 C ATOM 208 O LYS A 16 -7.476 -0.450 -0.685 1.00 0.00 O ATOM 209 CB LYS A 16 -7.844 -2.575 1.707 1.00 0.00 C ATOM 210 CG LYS A 16 -7.576 -1.663 2.893 1.00 0.00 C ATOM 211 CD LYS A 16 -6.590 -2.288 3.865 1.00 0.00 C ATOM 212 CE LYS A 16 -6.518 -1.503 5.167 1.00 0.00 C ATOM 213 NZ LYS A 16 -7.542 -1.960 6.146 1.00 0.00 N ATOM 0 H LYS A 16 -7.977 -3.074 -0.931 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.769 -1.847 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.283 -3.505 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.895 -2.832 1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.184 -0.709 2.539 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.512 -1.451 3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.886 -3.316 4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.601 -2.328 3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.525 -1.612 5.603 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.661 -0.442 4.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.461 -1.401 7.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.491 -1.833 5.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.390 -2.966 6.363 1.00 0.00 H new ATOM 227 N GLU A 17 -8.701 0.444 0.978 1.00 0.00 N ATOM 228 CA GLU A 17 -8.286 1.813 0.695 1.00 0.00 C ATOM 229 C GLU A 17 -7.325 2.321 1.767 1.00 0.00 C ATOM 230 O GLU A 17 -7.621 2.263 2.960 1.00 0.00 O ATOM 231 CB GLU A 17 -9.505 2.733 0.612 1.00 0.00 C ATOM 232 CG GLU A 17 -10.119 2.805 -0.777 1.00 0.00 C ATOM 233 CD GLU A 17 -11.188 3.875 -0.887 1.00 0.00 C ATOM 234 OE1 GLU A 17 -12.029 3.970 0.030 1.00 0.00 O ATOM 235 OE2 GLU A 17 -11.184 4.615 -1.893 1.00 0.00 O ATOM 0 H GLU A 17 -9.347 0.352 1.762 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.770 1.818 -0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.261 2.386 1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.215 3.736 0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.335 3.004 -1.507 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.552 1.837 -1.030 1.00 0.00 H new ATOM 242 N PHE A 18 -6.172 2.818 1.331 1.00 0.00 N ATOM 243 CA PHE A 18 -5.166 3.335 2.251 1.00 0.00 C ATOM 244 C PHE A 18 -5.477 4.776 2.644 1.00 0.00 C ATOM 245 O PHE A 18 -5.722 5.625 1.787 1.00 0.00 O ATOM 246 CB PHE A 18 -3.776 3.257 1.617 1.00 0.00 C ATOM 247 CG PHE A 18 -3.322 1.852 1.338 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.478 0.858 2.291 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.739 1.526 0.124 1.00 0.00 C ATOM 250 CE1 PHE A 18 -3.062 -0.435 2.038 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.322 0.234 -0.134 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.482 -0.748 0.823 1.00 0.00 C ATOM 0 H PHE A 18 -5.911 2.874 0.346 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.183 2.720 3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.779 3.821 0.684 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.056 3.738 2.279 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.930 1.097 3.242 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.609 2.290 -0.629 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.190 -1.201 2.789 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.871 -0.008 -1.085 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.155 -1.758 0.623 1.00 0.00 H new ATOM 262 N ALA A 19 -5.468 5.044 3.945 1.00 0.00 N ATOM 263 CA ALA A 19 -5.748 6.381 4.452 1.00 0.00 C ATOM 264 C ALA A 19 -4.720 7.387 3.945 1.00 0.00 C ATOM 265 O ALA A 19 -3.621 7.028 3.521 1.00 0.00 O ATOM 266 CB ALA A 19 -5.775 6.374 5.974 1.00 0.00 C ATOM 0 H ALA A 19 -5.270 4.352 4.668 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.728 6.684 4.083 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.985 7.379 6.339 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.552 5.692 6.321 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.808 6.045 6.354 1.00 0.00 H new ATOM 272 N PRO A 20 -5.084 8.678 3.987 1.00 0.00 N ATOM 273 CA PRO A 20 -4.207 9.762 3.534 1.00 0.00 C ATOM 274 C PRO A 20 -3.012 9.967 4.461 1.00 0.00 C ATOM 275 O PRO A 20 -2.008 10.561 4.071 1.00 0.00 O ATOM 276 CB PRO A 20 -5.119 10.990 3.559 1.00 0.00 C ATOM 277 CG PRO A 20 -6.166 10.664 4.567 1.00 0.00 C ATOM 278 CD PRO A 20 -6.378 9.178 4.479 1.00 0.00 C ATOM 0 HA PRO A 20 -3.775 9.555 2.555 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.567 11.887 3.838 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.558 11.177 2.579 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.847 10.954 5.568 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.090 11.203 4.358 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.632 8.750 5.449 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.191 8.928 3.798 1.00 0.00 H new ATOM 286 N ARG A 21 -3.129 9.469 5.688 1.00 0.00 N ATOM 287 CA ARG A 21 -2.060 9.599 6.669 1.00 0.00 C ATOM 288 C ARG A 21 -0.965 8.566 6.419 1.00 0.00 C ATOM 289 O ARG A 21 0.204 8.798 6.729 1.00 0.00 O ATOM 290 CB ARG A 21 -2.615 9.437 8.085 1.00 0.00 C ATOM 291 CG ARG A 21 -3.991 10.054 8.274 1.00 0.00 C ATOM 292 CD ARG A 21 -4.278 10.339 9.740 1.00 0.00 C ATOM 293 NE ARG A 21 -3.419 11.394 10.270 1.00 0.00 N ATOM 294 CZ ARG A 21 -3.538 11.892 11.497 1.00 0.00 C ATOM 295 NH1 ARG A 21 -4.475 11.432 12.314 1.00 0.00 N ATOM 296 NH2 ARG A 21 -2.718 12.851 11.906 1.00 0.00 N ATOM 0 H ARG A 21 -3.953 8.972 6.025 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.627 10.594 6.568 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.666 8.375 8.327 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.922 9.892 8.792 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.057 10.980 7.703 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.751 9.380 7.878 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.322 10.629 9.855 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.134 9.428 10.321 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.688 11.769 9.666 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.107 10.694 12.002 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.564 11.816 13.255 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.996 13.206 11.279 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.809 13.233 12.847 1.00 0.00 H new ATOM 310 N LEU A 22 -1.351 7.426 5.858 1.00 0.00 N ATOM 311 CA LEU A 22 -0.403 6.357 5.567 1.00 0.00 C ATOM 312 C LEU A 22 0.759 6.873 4.725 1.00 0.00 C ATOM 313 O LEU A 22 0.643 7.895 4.047 1.00 0.00 O ATOM 314 CB LEU A 22 -1.106 5.209 4.839 1.00 0.00 C ATOM 315 CG LEU A 22 -1.968 4.291 5.706 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.647 3.232 4.851 1.00 0.00 C ATOM 317 CD2 LEU A 22 -1.126 3.641 6.795 1.00 0.00 C ATOM 0 H LEU A 22 -2.314 7.218 5.595 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.006 5.990 6.513 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.736 5.633 4.057 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.348 4.602 4.344 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.741 4.894 6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.256 2.588 5.485 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.282 3.716 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.890 2.632 4.345 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.756 2.991 7.403 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.331 3.052 6.337 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.687 4.414 7.426 1.00 0.00 H new ATOM 329 N THR A 23 1.880 6.160 4.771 1.00 0.00 N ATOM 330 CA THR A 23 3.063 6.545 4.011 1.00 0.00 C ATOM 331 C THR A 23 3.436 5.472 2.995 1.00 0.00 C ATOM 332 O THR A 23 2.934 4.351 3.049 1.00 0.00 O ATOM 333 CB THR A 23 4.267 6.799 4.938 1.00 0.00 C ATOM 334 OG1 THR A 23 4.285 5.832 5.994 1.00 0.00 O ATOM 335 CG2 THR A 23 4.209 8.200 5.529 1.00 0.00 C ATOM 0 H THR A 23 1.994 5.312 5.327 1.00 0.00 H new ATOM 0 HA THR A 23 2.816 7.468 3.487 1.00 0.00 H new ATOM 0 HB THR A 23 5.178 6.708 4.346 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.409 5.811 6.433 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.069 8.356 6.180 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.225 8.935 4.724 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.292 8.314 6.107 1.00 0.00 H new ATOM 343 N GLN A 24 4.321 5.826 2.067 1.00 0.00 N ATOM 344 CA GLN A 24 4.761 4.892 1.037 1.00 0.00 C ATOM 345 C GLN A 24 5.233 3.581 1.656 1.00 0.00 C ATOM 346 O GLN A 24 5.072 2.511 1.068 1.00 0.00 O ATOM 347 CB GLN A 24 5.885 5.511 0.204 1.00 0.00 C ATOM 348 CG GLN A 24 6.478 4.559 -0.821 1.00 0.00 C ATOM 349 CD GLN A 24 5.477 4.149 -1.883 1.00 0.00 C ATOM 350 OE1 GLN A 24 5.430 4.734 -2.966 1.00 0.00 O ATOM 351 NE2 GLN A 24 4.670 3.139 -1.580 1.00 0.00 N ATOM 0 H GLN A 24 4.746 6.751 2.008 1.00 0.00 H new ATOM 0 HA GLN A 24 3.912 4.680 0.388 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.502 6.392 -0.310 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.676 5.851 0.872 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.335 5.033 -1.299 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.848 3.669 -0.313 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.743 2.683 -0.671 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.977 2.819 -2.257 1.00 0.00 H new ATOM 360 N LEU A 25 5.815 3.672 2.846 1.00 0.00 N ATOM 361 CA LEU A 25 6.312 2.491 3.547 1.00 0.00 C ATOM 362 C LEU A 25 5.157 1.656 4.092 1.00 0.00 C ATOM 363 O LEU A 25 5.229 0.428 4.124 1.00 0.00 O ATOM 364 CB LEU A 25 7.241 2.905 4.689 1.00 0.00 C ATOM 365 CG LEU A 25 6.564 3.523 5.913 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.201 2.447 6.923 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.467 4.571 6.549 1.00 0.00 C ATOM 0 H LEU A 25 5.955 4.550 3.346 1.00 0.00 H new ATOM 0 HA LEU A 25 6.871 1.884 2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.800 2.027 5.012 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.966 3.620 4.300 1.00 0.00 H new ATOM 0 HG LEU A 25 5.645 4.012 5.588 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.720 2.906 7.787 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.517 1.733 6.464 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.105 1.929 7.243 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.970 5.001 7.419 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.402 4.105 6.859 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.676 5.358 5.825 1.00 0.00 H new ATOM 379 N ASP A 26 4.095 2.330 4.516 1.00 0.00 N ATOM 380 CA ASP A 26 2.924 1.651 5.056 1.00 0.00 C ATOM 381 C ASP A 26 2.250 0.797 3.987 1.00 0.00 C ATOM 382 O ASP A 26 1.895 -0.357 4.231 1.00 0.00 O ATOM 383 CB ASP A 26 1.928 2.669 5.616 1.00 0.00 C ATOM 384 CG ASP A 26 2.406 3.294 6.911 1.00 0.00 C ATOM 385 OD1 ASP A 26 2.970 2.561 7.751 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.217 4.516 7.085 1.00 0.00 O ATOM 0 H ASP A 26 4.021 3.347 4.496 1.00 0.00 H new ATOM 0 HA ASP A 26 3.255 0.997 5.863 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.761 3.453 4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.969 2.180 5.784 1.00 0.00 H new ATOM 391 N VAL A 27 2.075 1.371 2.802 1.00 0.00 N ATOM 392 CA VAL A 27 1.443 0.663 1.695 1.00 0.00 C ATOM 393 C VAL A 27 2.159 -0.650 1.402 1.00 0.00 C ATOM 394 O VAL A 27 1.538 -1.713 1.367 1.00 0.00 O ATOM 395 CB VAL A 27 1.426 1.522 0.416 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.795 0.753 -0.736 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.689 2.830 0.662 1.00 0.00 C ATOM 0 H VAL A 27 2.362 2.325 2.583 1.00 0.00 H new ATOM 0 HA VAL A 27 0.417 0.454 1.998 1.00 0.00 H new ATOM 0 HB VAL A 27 2.455 1.757 0.144 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.792 1.376 -1.631 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.370 -0.153 -0.927 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.229 0.485 -0.477 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.687 3.424 -0.252 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.338 2.619 0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.189 3.386 1.455 1.00 0.00 H new ATOM 407 N ASP A 28 3.469 -0.570 1.194 1.00 0.00 N ATOM 408 CA ASP A 28 4.271 -1.754 0.906 1.00 0.00 C ATOM 409 C ASP A 28 4.173 -2.766 2.043 1.00 0.00 C ATOM 410 O ASP A 28 4.154 -3.975 1.811 1.00 0.00 O ATOM 411 CB ASP A 28 5.733 -1.362 0.680 1.00 0.00 C ATOM 412 CG ASP A 28 6.406 -2.223 -0.371 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.759 -2.524 -1.397 1.00 0.00 O ATOM 414 OD2 ASP A 28 7.580 -2.594 -0.168 1.00 0.00 O ATOM 0 H ASP A 28 3.998 0.302 1.219 1.00 0.00 H new ATOM 0 HA ASP A 28 3.882 -2.215 -0.001 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.783 -0.316 0.376 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.279 -1.447 1.620 1.00 0.00 H new ATOM 419 N SER A 29 4.113 -2.264 3.271 1.00 0.00 N ATOM 420 CA SER A 29 4.022 -3.125 4.446 1.00 0.00 C ATOM 421 C SER A 29 2.816 -4.054 4.345 1.00 0.00 C ATOM 422 O SER A 29 2.942 -5.271 4.492 1.00 0.00 O ATOM 423 CB SER A 29 3.924 -2.281 5.718 1.00 0.00 C ATOM 424 OG SER A 29 4.482 -2.963 6.827 1.00 0.00 O ATOM 0 H SER A 29 4.126 -1.266 3.480 1.00 0.00 H new ATOM 0 HA SER A 29 4.926 -3.733 4.491 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.443 -1.334 5.571 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.880 -2.044 5.921 1.00 0.00 H new ATOM 0 HG SER A 29 4.408 -2.402 7.627 1.00 0.00 H new ATOM 430 N HIS A 30 1.648 -3.473 4.095 1.00 0.00 N ATOM 431 CA HIS A 30 0.418 -4.248 3.974 1.00 0.00 C ATOM 432 C HIS A 30 0.413 -5.062 2.683 1.00 0.00 C ATOM 433 O HIS A 30 -0.083 -6.189 2.649 1.00 0.00 O ATOM 434 CB HIS A 30 -0.799 -3.324 4.011 1.00 0.00 C ATOM 435 CG HIS A 30 -2.105 -4.048 3.893 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.044 -4.076 4.903 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.628 -4.770 2.875 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.086 -4.787 4.511 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.859 -5.219 3.285 1.00 0.00 N ATOM 0 H HIS A 30 1.527 -2.468 3.972 1.00 0.00 H new ATOM 0 HA HIS A 30 0.368 -4.936 4.818 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.789 -2.760 4.944 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.720 -2.600 3.200 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.164 -4.958 1.918 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.973 -4.982 5.095 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.495 -5.793 2.732 1.00 0.00 H new ATOM 447 N LEU A 31 0.969 -4.484 1.623 1.00 0.00 N ATOM 448 CA LEU A 31 1.028 -5.156 0.329 1.00 0.00 C ATOM 449 C LEU A 31 1.827 -6.452 0.424 1.00 0.00 C ATOM 450 O LEU A 31 1.644 -7.365 -0.380 1.00 0.00 O ATOM 451 CB LEU A 31 1.655 -4.233 -0.717 1.00 0.00 C ATOM 452 CG LEU A 31 0.762 -3.109 -1.242 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.571 -2.130 -2.079 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.393 -3.679 -2.053 1.00 0.00 C ATOM 0 H LEU A 31 1.385 -3.553 1.634 1.00 0.00 H new ATOM 0 HA LEU A 31 0.010 -5.400 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.552 -3.787 -0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.975 -4.841 -1.563 1.00 0.00 H new ATOM 0 HG LEU A 31 0.350 -2.571 -0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.918 -1.337 -2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.362 -1.696 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.013 -2.654 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.018 -2.864 -2.419 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.000 -4.243 -2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.989 -4.339 -1.423 1.00 0.00 H new ATOM 466 N ALA A 32 2.710 -6.526 1.415 1.00 0.00 N ATOM 467 CA ALA A 32 3.532 -7.712 1.618 1.00 0.00 C ATOM 468 C ALA A 32 2.769 -8.785 2.386 1.00 0.00 C ATOM 469 O ALA A 32 2.802 -9.961 2.025 1.00 0.00 O ATOM 470 CB ALA A 32 4.814 -7.345 2.353 1.00 0.00 C ATOM 0 H ALA A 32 2.874 -5.778 2.089 1.00 0.00 H new ATOM 0 HA ALA A 32 3.789 -8.117 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.419 -8.240 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.375 -6.619 1.765 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.567 -6.913 3.323 1.00 0.00 H new ATOM 476 N GLN A 33 2.082 -8.372 3.447 1.00 0.00 N ATOM 477 CA GLN A 33 1.311 -9.300 4.266 1.00 0.00 C ATOM 478 C GLN A 33 0.047 -9.748 3.538 1.00 0.00 C ATOM 479 O GLN A 33 -0.423 -10.858 3.778 1.00 0.00 O ATOM 480 CB GLN A 33 0.942 -8.649 5.600 1.00 0.00 C ATOM 481 CG GLN A 33 2.127 -8.461 6.533 1.00 0.00 C ATOM 482 CD GLN A 33 1.715 -8.373 7.990 1.00 0.00 C ATOM 483 OE1 GLN A 33 0.588 -7.991 8.306 1.00 0.00 O ATOM 484 NE2 GLN A 33 2.628 -8.728 8.886 1.00 0.00 N ATOM 0 H GLN A 33 2.044 -7.402 3.759 1.00 0.00 H new ATOM 0 HA GLN A 33 1.929 -10.178 4.456 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.484 -7.679 5.407 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.191 -9.262 6.099 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.821 -9.292 6.405 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.663 -7.553 6.255 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.550 -9.039 8.579 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.408 -8.690 9.881 1.00 0.00 H new ATOM 493 N CYS A 34 -0.468 -8.884 2.675 1.00 0.00 N ATOM 494 CA CYS A 34 -1.671 -9.203 1.926 1.00 0.00 C ATOM 495 C CYS A 34 -1.352 -10.358 0.975 1.00 0.00 C ATOM 496 O CYS A 34 -2.006 -11.403 0.972 1.00 0.00 O ATOM 497 CB CYS A 34 -2.213 -7.983 1.179 1.00 0.00 C ATOM 498 SG CYS A 34 -4.015 -8.158 0.919 1.00 0.00 S ATOM 0 H CYS A 34 -0.074 -7.964 2.478 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.461 -9.506 2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.006 -7.076 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.707 -7.880 0.219 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.601 -7.023 1.162 1.00 0.00 H new ATOM 503 N LEU A 35 -0.323 -10.148 0.160 1.00 0.00 N ATOM 504 CA LEU A 35 0.106 -11.153 -0.805 1.00 0.00 C ATOM 505 C LEU A 35 0.675 -12.380 -0.098 1.00 0.00 C ATOM 506 O LEU A 35 0.614 -13.492 -0.620 1.00 0.00 O ATOM 507 CB LEU A 35 1.154 -10.565 -1.751 1.00 0.00 C ATOM 508 CG LEU A 35 2.602 -10.613 -1.263 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.267 -11.913 -1.689 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.382 -9.417 -1.788 1.00 0.00 C ATOM 0 H LEU A 35 0.229 -9.290 0.149 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.765 -11.461 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.094 -11.095 -2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.893 -9.525 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 35 2.599 -10.570 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.297 -11.929 -1.333 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.723 -12.756 -1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.258 -11.987 -2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.410 -9.468 -1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.376 -9.429 -2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.919 -8.496 -1.432 1.00 0.00 H new