USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 9 SER OG : rot -49:sc= 0.737 USER MOD Set 1.2: A 25 MET CE :methyl 173:sc= 0 (180deg=0) USER MOD Set 2.1: A 8 CYS SG : rot 120:sc= -1.05 USER MOD Set 2.2: A 11 CYS SG : rot -144:sc= -1.79 USER MOD Set 2.3: A 24 HIS : no HE2:sc= -4.05! K(o=-12!,f=-6.2) USER MOD Set 2.4: A 28 HIS : no HD1:sc= -4.93! K(o=-12!,f=-6.2) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.003) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 4.601 -8.092 -2.819 1.00 0.00 N ATOM 95 CA TYR A 6 4.575 -6.978 -3.796 1.00 0.00 C ATOM 96 C TYR A 6 4.306 -5.646 -3.073 1.00 0.00 C ATOM 97 O TYR A 6 3.767 -5.624 -1.969 1.00 0.00 O ATOM 98 CB TYR A 6 3.481 -7.218 -4.850 1.00 0.00 C ATOM 99 CG TYR A 6 3.415 -8.656 -5.384 1.00 0.00 C ATOM 100 CD1 TYR A 6 2.820 -9.623 -4.590 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.013 -9.025 -6.581 1.00 0.00 C ATOM 102 CE1 TYR A 6 2.823 -10.956 -4.966 1.00 0.00 C ATOM 103 CE2 TYR A 6 4.017 -10.359 -6.969 1.00 0.00 C ATOM 104 CZ TYR A 6 3.414 -11.323 -6.168 1.00 0.00 C ATOM 105 OH TYR A 6 3.218 -12.571 -6.654 1.00 0.00 O ATOM 0 HA TYR A 6 5.545 -6.931 -4.291 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.514 -6.960 -4.417 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.646 -6.540 -5.687 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.347 -9.333 -3.664 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.474 -8.277 -7.209 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.370 -11.703 -4.331 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.490 -10.648 -7.896 1.00 0.00 H new ATOM 0 HH TYR A 6 3.697 -12.670 -7.503 1.00 0.00 H new ATOM 115 N THR A 7 4.599 -4.556 -3.772 1.00 0.00 N ATOM 116 CA THR A 7 4.553 -3.170 -3.244 1.00 0.00 C ATOM 117 C THR A 7 3.409 -2.393 -3.933 1.00 0.00 C ATOM 118 O THR A 7 3.108 -2.691 -5.087 1.00 0.00 O ATOM 119 CB THR A 7 5.901 -2.502 -3.570 1.00 0.00 C ATOM 120 OG1 THR A 7 6.986 -3.429 -3.434 1.00 0.00 O ATOM 121 CG2 THR A 7 6.171 -1.329 -2.634 1.00 0.00 C ATOM 0 H THR A 7 4.885 -4.598 -4.750 1.00 0.00 H new ATOM 0 HA THR A 7 4.377 -3.173 -2.168 1.00 0.00 H new ATOM 0 HB THR A 7 5.836 -2.153 -4.601 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.830 -2.979 -3.649 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.129 -0.875 -2.886 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.379 -0.588 -2.742 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.198 -1.684 -1.604 1.00 0.00 H new ATOM 129 N CYS A 8 2.856 -1.343 -3.302 1.00 0.00 N ATOM 130 CA CYS A 8 1.753 -0.613 -3.903 1.00 0.00 C ATOM 131 C CYS A 8 2.316 0.652 -4.557 1.00 0.00 C ATOM 132 O CYS A 8 1.690 1.225 -5.448 1.00 0.00 O ATOM 133 CB CYS A 8 0.663 -0.291 -2.879 1.00 0.00 C ATOM 134 SG CYS A 8 -0.981 -0.713 -3.562 1.00 0.00 S ATOM 0 H CYS A 8 3.156 -0.994 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 8 1.273 -1.231 -4.662 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.839 -0.851 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.697 0.767 -2.619 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.549 -1.606 -2.806 1.00 0.00 H new ATOM 139 N SER A 9 3.595 0.962 -4.294 1.00 0.00 N ATOM 140 CA SER A 9 4.358 2.189 -4.634 1.00 0.00 C ATOM 141 C SER A 9 3.956 3.387 -3.761 1.00 0.00 C ATOM 142 O SER A 9 4.723 3.767 -2.880 1.00 0.00 O ATOM 143 CB SER A 9 4.408 2.576 -6.128 1.00 0.00 C ATOM 144 OG SER A 9 3.238 3.261 -6.591 1.00 0.00 O ATOM 0 H SER A 9 4.185 0.300 -3.789 1.00 0.00 H new ATOM 0 HA SER A 9 5.384 1.907 -4.399 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.279 3.208 -6.300 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.547 1.673 -6.722 1.00 0.00 H new ATOM 0 HG SER A 9 2.438 2.766 -6.316 1.00 0.00 H new ATOM 150 N PHE A 10 2.660 3.669 -3.772 1.00 0.00 N ATOM 151 CA PHE A 10 2.022 4.726 -2.965 1.00 0.00 C ATOM 152 C PHE A 10 2.144 4.541 -1.441 1.00 0.00 C ATOM 153 O PHE A 10 2.206 5.539 -0.730 1.00 0.00 O ATOM 154 CB PHE A 10 0.548 4.731 -3.321 1.00 0.00 C ATOM 155 CG PHE A 10 -0.039 6.011 -3.914 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.369 7.078 -3.088 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.467 5.997 -5.236 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.121 8.135 -3.587 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.220 7.052 -5.734 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.545 8.125 -4.911 1.00 0.00 C ATOM 0 H PHE A 10 1.996 3.160 -4.356 1.00 0.00 H new ATOM 0 HA PHE A 10 2.537 5.658 -3.197 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.372 3.922 -4.031 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.015 4.491 -2.419 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.041 7.086 -2.059 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.214 5.165 -5.876 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.376 8.965 -2.945 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.554 7.039 -6.761 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.125 8.949 -5.300 1.00 0.00 H new ATOM 170 N CYS A 11 2.139 3.293 -0.950 1.00 0.00 N ATOM 171 CA CYS A 11 2.379 3.065 0.466 1.00 0.00 C ATOM 172 C CYS A 11 3.711 2.330 0.613 1.00 0.00 C ATOM 173 O CYS A 11 4.151 2.054 1.729 1.00 0.00 O ATOM 174 CB CYS A 11 1.227 2.296 1.118 1.00 0.00 C ATOM 175 SG CYS A 11 1.013 0.673 0.297 1.00 0.00 S ATOM 0 H CYS A 11 1.975 2.452 -1.503 1.00 0.00 H new ATOM 0 HA CYS A 11 2.432 4.020 0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.430 2.152 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.306 2.874 1.045 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.251 0.370 0.257 1.00 0.00 H new ATOM 180 N LYS A 12 4.497 2.172 -0.456 1.00 0.00 N ATOM 181 CA LYS A 12 5.714 1.321 -0.489 1.00 0.00 C ATOM 182 C LYS A 12 5.740 0.070 0.438 1.00 0.00 C ATOM 183 O LYS A 12 6.777 -0.559 0.641 1.00 0.00 O ATOM 184 CB LYS A 12 6.967 2.198 -0.308 1.00 0.00 C ATOM 185 CG LYS A 12 7.145 2.747 1.112 1.00 0.00 C ATOM 186 CD LYS A 12 8.440 3.541 1.261 1.00 0.00 C ATOM 187 CE LYS A 12 8.860 3.545 2.731 1.00 0.00 C ATOM 188 NZ LYS A 12 10.080 4.336 2.935 1.00 0.00 N ATOM 0 H LYS A 12 4.311 2.636 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 12 5.699 0.865 -1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.848 1.614 -0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.917 3.034 -1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.298 3.385 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.143 1.921 1.823 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.225 3.099 0.647 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.297 4.562 0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.054 3.953 3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.027 2.521 3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.340 4.320 3.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.854 3.931 2.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.911 5.318 2.637 1.00 0.00 H new ATOM 202 N ARG A 13 4.542 -0.422 0.749 1.00 0.00 N ATOM 203 CA ARG A 13 4.318 -1.519 1.701 1.00 0.00 C ATOM 204 C ARG A 13 4.225 -2.839 0.924 1.00 0.00 C ATOM 205 O ARG A 13 3.677 -2.897 -0.176 1.00 0.00 O ATOM 206 CB ARG A 13 3.009 -1.277 2.462 1.00 0.00 C ATOM 207 CG ARG A 13 3.170 -1.315 3.987 1.00 0.00 C ATOM 208 CD ARG A 13 3.578 0.033 4.598 1.00 0.00 C ATOM 209 NE ARG A 13 2.439 0.621 5.331 1.00 0.00 N ATOM 210 CZ ARG A 13 2.469 1.669 6.163 1.00 0.00 C ATOM 211 NH1 ARG A 13 3.562 2.392 6.361 1.00 0.00 N ATOM 212 NH2 ARG A 13 1.363 2.058 6.783 1.00 0.00 N ATOM 0 H ARG A 13 3.679 -0.064 0.340 1.00 0.00 H new ATOM 0 HA ARG A 13 5.142 -1.567 2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.603 -0.308 2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.280 -2.030 2.163 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.230 -1.637 4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.919 -2.063 4.246 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.423 -0.105 5.273 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.906 0.714 3.812 1.00 0.00 H new ATOM 0 HE ARG A 13 1.530 0.180 5.188 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.425 2.157 5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.541 3.183 7.004 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.488 1.558 6.626 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.388 2.857 7.417 1.00 0.00 H new ATOM 226 N GLU A 14 4.993 -3.781 1.438 1.00 0.00 N ATOM 227 CA GLU A 14 5.013 -5.177 0.949 1.00 0.00 C ATOM 228 C GLU A 14 3.840 -6.010 1.499 1.00 0.00 C ATOM 229 O GLU A 14 3.609 -6.080 2.702 1.00 0.00 O ATOM 230 CB GLU A 14 6.364 -5.879 1.163 1.00 0.00 C ATOM 231 CG GLU A 14 6.957 -5.840 2.581 1.00 0.00 C ATOM 232 CD GLU A 14 7.738 -4.551 2.853 1.00 0.00 C ATOM 233 OE1 GLU A 14 7.092 -3.586 3.322 1.00 0.00 O ATOM 234 OE2 GLU A 14 8.950 -4.549 2.551 1.00 0.00 O ATOM 0 H GLU A 14 5.632 -3.613 2.215 1.00 0.00 H new ATOM 0 HA GLU A 14 4.878 -5.107 -0.130 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.252 -6.923 0.872 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.088 -5.434 0.481 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.153 -5.935 3.311 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.616 -6.697 2.720 1.00 0.00 H new ATOM 241 N PHE A 15 3.078 -6.522 0.547 1.00 0.00 N ATOM 242 CA PHE A 15 1.884 -7.374 0.770 1.00 0.00 C ATOM 243 C PHE A 15 2.070 -8.756 0.113 1.00 0.00 C ATOM 244 O PHE A 15 2.617 -8.837 -0.984 1.00 0.00 O ATOM 245 CB PHE A 15 0.659 -6.748 0.108 1.00 0.00 C ATOM 246 CG PHE A 15 0.319 -5.322 0.538 1.00 0.00 C ATOM 247 CD1 PHE A 15 0.940 -4.241 -0.074 1.00 0.00 C ATOM 248 CD2 PHE A 15 -0.708 -5.115 1.449 1.00 0.00 C ATOM 249 CE1 PHE A 15 0.543 -2.950 0.235 1.00 0.00 C ATOM 250 CE2 PHE A 15 -1.102 -3.822 1.762 1.00 0.00 C ATOM 251 CZ PHE A 15 -0.468 -2.739 1.162 1.00 0.00 C ATOM 0 H PHE A 15 3.266 -6.360 -0.442 1.00 0.00 H new ATOM 0 HA PHE A 15 1.753 -7.468 1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.811 -6.754 -0.971 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.203 -7.383 0.312 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.731 -4.406 -0.790 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.199 -5.958 1.913 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.020 -2.108 -0.245 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.900 -3.657 2.471 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.763 -1.732 1.418 1.00 0.00 H new ATOM 261 N ARG A 16 1.323 -9.719 0.627 1.00 0.00 N ATOM 262 CA ARG A 16 1.365 -11.132 0.154 1.00 0.00 C ATOM 263 C ARG A 16 0.168 -11.531 -0.738 1.00 0.00 C ATOM 264 O ARG A 16 -0.298 -12.671 -0.739 1.00 0.00 O ATOM 265 CB ARG A 16 1.474 -12.060 1.361 1.00 0.00 C ATOM 266 CG ARG A 16 2.906 -12.164 1.890 1.00 0.00 C ATOM 267 CD ARG A 16 2.976 -13.127 3.079 1.00 0.00 C ATOM 268 NE ARG A 16 2.773 -12.431 4.365 1.00 0.00 N ATOM 269 CZ ARG A 16 1.627 -12.087 4.961 1.00 0.00 C ATOM 270 NH1 ARG A 16 0.430 -12.362 4.459 1.00 0.00 N ATOM 271 NH2 ARG A 16 1.673 -11.475 6.134 1.00 0.00 N ATOM 0 H ARG A 16 0.661 -9.563 1.388 1.00 0.00 H new ATOM 0 HA ARG A 16 2.244 -11.230 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.822 -11.697 2.155 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.118 -13.053 1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.568 -12.510 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.259 -11.178 2.193 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.219 -13.903 2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.945 -13.626 3.085 1.00 0.00 H new ATOM 0 HE ARG A 16 3.624 -12.178 4.868 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.351 -12.861 3.573 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.411 -12.074 4.959 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.573 -11.273 6.569 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.808 -11.205 6.603 1.00 0.00 H new ATOM 285 N SER A 17 -0.205 -10.603 -1.604 1.00 0.00 N ATOM 286 CA SER A 17 -1.398 -10.735 -2.476 1.00 0.00 C ATOM 287 C SER A 17 -1.088 -10.211 -3.885 1.00 0.00 C ATOM 288 O SER A 17 0.022 -9.760 -4.146 1.00 0.00 O ATOM 289 CB SER A 17 -2.555 -9.929 -1.879 1.00 0.00 C ATOM 290 OG SER A 17 -2.889 -10.375 -0.563 1.00 0.00 O ATOM 0 H SER A 17 0.302 -9.728 -1.735 1.00 0.00 H new ATOM 0 HA SER A 17 -1.674 -11.788 -2.542 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.284 -8.874 -1.847 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.429 -10.015 -2.525 1.00 0.00 H new ATOM 0 HG SER A 17 -3.630 -9.837 -0.213 1.00 0.00 H new ATOM 296 N ALA A 18 -2.055 -10.299 -4.791 1.00 0.00 N ATOM 297 CA ALA A 18 -1.954 -9.643 -6.115 1.00 0.00 C ATOM 298 C ALA A 18 -3.144 -8.703 -6.376 1.00 0.00 C ATOM 299 O ALA A 18 -3.018 -7.484 -6.273 1.00 0.00 O ATOM 300 CB ALA A 18 -1.780 -10.688 -7.223 1.00 0.00 C ATOM 0 H ALA A 18 -2.923 -10.815 -4.645 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.063 -9.015 -6.117 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.708 -10.186 -8.188 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.871 -11.261 -7.043 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.638 -11.360 -7.227 1.00 0.00 H new ATOM 306 N GLN A 19 -4.329 -9.304 -6.478 1.00 0.00 N ATOM 307 CA GLN A 19 -5.599 -8.583 -6.698 1.00 0.00 C ATOM 308 C GLN A 19 -5.940 -7.597 -5.564 1.00 0.00 C ATOM 309 O GLN A 19 -6.315 -6.459 -5.837 1.00 0.00 O ATOM 310 CB GLN A 19 -6.693 -9.629 -6.898 1.00 0.00 C ATOM 311 CG GLN A 19 -7.838 -9.081 -7.752 1.00 0.00 C ATOM 312 CD GLN A 19 -8.499 -10.211 -8.544 1.00 0.00 C ATOM 313 OE1 GLN A 19 -8.856 -11.264 -8.036 1.00 0.00 O ATOM 314 NE2 GLN A 19 -8.621 -10.016 -9.837 1.00 0.00 N ATOM 0 H GLN A 19 -4.444 -10.315 -6.411 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.507 -7.956 -7.585 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -6.271 -10.513 -7.376 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -7.079 -9.945 -5.929 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -8.576 -8.595 -7.114 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.459 -8.322 -8.436 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.320 -9.133 -10.250 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.017 -10.747 -10.428 1.00 0.00 H new ATOM 323 N ALA A 20 -5.626 -7.996 -4.327 1.00 0.00 N ATOM 324 CA ALA A 20 -5.728 -7.099 -3.160 1.00 0.00 C ATOM 325 C ALA A 20 -4.882 -5.824 -3.319 1.00 0.00 C ATOM 326 O ALA A 20 -5.452 -4.758 -3.159 1.00 0.00 O ATOM 327 CB ALA A 20 -5.384 -7.816 -1.854 1.00 0.00 C ATOM 0 H ALA A 20 -5.298 -8.935 -4.103 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.773 -6.792 -3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.472 -7.118 -1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.071 -8.648 -1.704 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.363 -8.193 -1.904 1.00 0.00 H new ATOM 333 N LEU A 21 -3.675 -5.921 -3.883 1.00 0.00 N ATOM 334 CA LEU A 21 -2.832 -4.736 -4.173 1.00 0.00 C ATOM 335 C LEU A 21 -3.380 -3.838 -5.285 1.00 0.00 C ATOM 336 O LEU A 21 -3.425 -2.628 -5.099 1.00 0.00 O ATOM 337 CB LEU A 21 -1.393 -5.071 -4.558 1.00 0.00 C ATOM 338 CG LEU A 21 -0.541 -5.442 -3.352 1.00 0.00 C ATOM 339 CD1 LEU A 21 -0.614 -6.943 -3.105 1.00 0.00 C ATOM 340 CD2 LEU A 21 0.892 -4.975 -3.583 1.00 0.00 C ATOM 0 H LEU A 21 -3.250 -6.808 -4.152 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.852 -4.210 -3.219 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.393 -5.898 -5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.947 -4.216 -5.065 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.920 -4.944 -2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.002 -7.200 -2.241 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.648 -7.231 -2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.245 -7.474 -3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.504 -5.239 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.293 -5.458 -4.474 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.905 -3.894 -3.719 1.00 0.00 H new ATOM 352 N GLY A 22 -3.804 -4.452 -6.400 1.00 0.00 N ATOM 353 CA GLY A 22 -4.450 -3.723 -7.519 1.00 0.00 C ATOM 354 C GLY A 22 -5.623 -2.862 -7.019 1.00 0.00 C ATOM 355 O GLY A 22 -5.588 -1.634 -7.109 1.00 0.00 O ATOM 0 H GLY A 22 -3.714 -5.456 -6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.716 -3.089 -8.015 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.809 -4.436 -8.261 1.00 0.00 H new ATOM 359 N GLY A 23 -6.507 -3.534 -6.270 1.00 0.00 N ATOM 360 CA GLY A 23 -7.633 -2.880 -5.573 1.00 0.00 C ATOM 361 C GLY A 23 -7.178 -1.870 -4.505 1.00 0.00 C ATOM 362 O GLY A 23 -7.711 -0.763 -4.440 1.00 0.00 O ATOM 0 H GLY A 23 -6.466 -4.543 -6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.258 -2.369 -6.305 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.253 -3.643 -5.102 1.00 0.00 H new ATOM 366 N HIS A 24 -6.115 -2.214 -3.773 1.00 0.00 N ATOM 367 CA HIS A 24 -5.674 -1.428 -2.632 1.00 0.00 C ATOM 368 C HIS A 24 -5.033 -0.127 -3.121 1.00 0.00 C ATOM 369 O HIS A 24 -5.099 0.894 -2.441 1.00 0.00 O ATOM 370 CB HIS A 24 -4.744 -2.249 -1.735 1.00 0.00 C ATOM 371 CG HIS A 24 -3.982 -1.425 -0.725 1.00 0.00 C ATOM 372 ND1 HIS A 24 -4.011 -1.691 0.633 1.00 0.00 N ATOM 373 CD2 HIS A 24 -3.170 -0.342 -0.889 1.00 0.00 C ATOM 374 CE1 HIS A 24 -3.248 -0.800 1.249 1.00 0.00 C ATOM 375 NE2 HIS A 24 -2.729 0.035 0.305 1.00 0.00 N ATOM 0 H HIS A 24 -5.544 -3.039 -3.957 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.532 -1.159 -2.017 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.333 -2.999 -1.207 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.032 -2.786 -2.362 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -4.531 -2.444 1.083 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.927 0.129 -1.830 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -3.069 -0.745 2.313 1.00 0.00 H new ATOM 383 N MET A 25 -4.346 -0.201 -4.264 1.00 0.00 N ATOM 384 CA MET A 25 -3.776 0.955 -4.982 1.00 0.00 C ATOM 385 C MET A 25 -4.868 1.903 -5.504 1.00 0.00 C ATOM 386 O MET A 25 -4.753 3.115 -5.357 1.00 0.00 O ATOM 387 CB MET A 25 -2.895 0.454 -6.131 1.00 0.00 C ATOM 388 CG MET A 25 -1.893 1.517 -6.586 1.00 0.00 C ATOM 389 SD MET A 25 -0.631 0.850 -7.729 1.00 0.00 S ATOM 390 CE MET A 25 0.188 2.363 -8.185 1.00 0.00 C ATOM 0 H MET A 25 -4.163 -1.088 -4.733 1.00 0.00 H new ATOM 0 HA MET A 25 -3.170 1.529 -4.281 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.357 -0.440 -5.813 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.525 0.165 -6.972 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.429 2.330 -7.076 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.398 1.942 -5.713 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.069 2.133 -8.785 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.494 2.985 -8.765 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.491 2.898 -7.285 1.00 0.00 H new ATOM 400 N ASN A 26 -5.947 1.326 -6.028 1.00 0.00 N ATOM 401 CA ASN A 26 -7.128 2.097 -6.470 1.00 0.00 C ATOM 402 C ASN A 26 -7.871 2.796 -5.310 1.00 0.00 C ATOM 403 O ASN A 26 -8.544 3.798 -5.533 1.00 0.00 O ATOM 404 CB ASN A 26 -8.075 1.186 -7.257 1.00 0.00 C ATOM 405 CG ASN A 26 -9.092 1.997 -8.066 1.00 0.00 C ATOM 406 OD1 ASN A 26 -8.768 2.825 -8.904 1.00 0.00 O ATOM 407 ND2 ASN A 26 -10.360 1.702 -7.887 1.00 0.00 N ATOM 0 H ASN A 26 -6.037 0.319 -6.162 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.766 2.897 -7.116 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.497 0.552 -7.929 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.601 0.524 -6.568 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.075 2.164 -8.448 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.629 1.011 -7.187 1.00 0.00 H new ATOM 414 N VAL A 27 -7.847 2.192 -4.120 1.00 0.00 N ATOM 415 CA VAL A 27 -8.404 2.827 -2.904 1.00 0.00 C ATOM 416 C VAL A 27 -7.600 4.052 -2.402 1.00 0.00 C ATOM 417 O VAL A 27 -8.032 4.728 -1.468 1.00 0.00 O ATOM 418 CB VAL A 27 -8.722 1.771 -1.819 1.00 0.00 C ATOM 419 CG1 VAL A 27 -7.589 1.448 -0.838 1.00 0.00 C ATOM 420 CG2 VAL A 27 -9.999 2.149 -1.067 1.00 0.00 C ATOM 0 H VAL A 27 -7.450 1.265 -3.963 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.359 3.271 -3.187 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.863 0.844 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.928 0.696 -0.125 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.730 1.065 -1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.303 2.353 -0.302 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.210 1.397 -0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.866 3.120 -0.590 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.832 2.200 -1.768 1.00 0.00 H new ATOM 430 N HIS A 28 -6.373 4.230 -2.908 1.00 0.00 N ATOM 431 CA HIS A 28 -5.533 5.358 -2.543 1.00 0.00 C ATOM 432 C HIS A 28 -6.244 6.665 -2.901 1.00 0.00 C ATOM 433 O HIS A 28 -6.938 6.740 -3.913 1.00 0.00 O ATOM 434 CB HIS A 28 -4.151 5.238 -3.191 1.00 0.00 C ATOM 435 CG HIS A 28 -3.287 4.152 -2.598 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.398 3.742 -1.280 1.00 0.00 N ATOM 437 CD2 HIS A 28 -2.297 3.396 -3.155 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.510 2.783 -1.065 1.00 0.00 C ATOM 439 NE2 HIS A 28 -1.829 2.570 -2.228 1.00 0.00 N ATOM 0 H HIS A 28 -5.943 3.593 -3.579 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.367 5.359 -1.466 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.276 5.047 -4.257 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.633 6.192 -3.097 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.953 3.459 -4.177 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.353 2.261 -0.133 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -1.083 1.888 -2.363 1.00 0.00 H new