USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 15 CYS SG : rot 48:sc= 0.577 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -2.36 USER MOD Set 1.3: A 31 HIS :FLIP no HE2:sc= -4.03 F(o=-15!,f=-13) USER MOD Set 1.4: A 32 HIS :FLIP no HD1:sc= -1.05 F(o=-14,f=-13) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -6.34! C(o=-13!,f=-16!) USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.0828 (180deg=-0.494) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.31) USER MOD Single : A 33 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.294) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.775 11.693 -4.265 1.00 0.00 N ATOM 139 CA PHE A 13 4.522 10.440 -4.256 1.00 0.00 C ATOM 140 C PHE A 13 3.951 9.474 -3.222 1.00 0.00 C ATOM 141 O PHE A 13 4.113 9.669 -2.017 1.00 0.00 O ATOM 142 CB PHE A 13 6.000 10.705 -3.963 1.00 0.00 C ATOM 143 CG PHE A 13 6.647 11.641 -4.943 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.612 11.374 -6.302 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.290 12.787 -4.505 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.208 12.233 -7.206 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.888 13.650 -5.405 1.00 0.00 C ATOM 148 CZ PHE A 13 7.845 13.373 -6.757 1.00 0.00 C ATOM 0 HA PHE A 13 4.431 9.984 -5.242 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.094 11.120 -2.960 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.539 9.757 -3.968 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.114 10.485 -6.659 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.325 13.009 -3.449 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.176 12.013 -8.263 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.388 14.539 -5.051 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.309 14.047 -7.462 1.00 0.00 H new ATOM 158 N LYS A 14 3.282 8.431 -3.701 1.00 0.00 N ATOM 159 CA LYS A 14 2.687 7.433 -2.820 1.00 0.00 C ATOM 160 C LYS A 14 3.097 6.025 -3.239 1.00 0.00 C ATOM 161 O LYS A 14 3.148 5.709 -4.428 1.00 0.00 O ATOM 162 CB LYS A 14 1.161 7.556 -2.833 1.00 0.00 C ATOM 163 CG LYS A 14 0.651 8.857 -2.237 1.00 0.00 C ATOM 164 CD LYS A 14 -0.834 8.782 -1.923 1.00 0.00 C ATOM 165 CE LYS A 14 -1.675 8.862 -3.187 1.00 0.00 C ATOM 166 NZ LYS A 14 -1.505 10.167 -3.885 1.00 0.00 N ATOM 0 H LYS A 14 3.138 8.255 -4.695 1.00 0.00 H new ATOM 0 HA LYS A 14 3.051 7.614 -1.809 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.807 7.473 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.733 6.720 -2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.205 9.083 -1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.836 9.675 -2.934 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.050 7.851 -1.399 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.107 9.596 -1.251 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.397 8.051 -3.860 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.726 8.720 -2.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.327 10.343 -4.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.427 10.929 -3.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.642 10.141 -4.464 1.00 0.00 H new ATOM 180 N CYS A 15 3.387 5.181 -2.254 1.00 0.00 N ATOM 181 CA CYS A 15 3.792 3.806 -2.519 1.00 0.00 C ATOM 182 C CYS A 15 2.681 3.040 -3.231 1.00 0.00 C ATOM 183 O CYS A 15 1.526 3.063 -2.807 1.00 0.00 O ATOM 184 CB CYS A 15 4.158 3.099 -1.212 1.00 0.00 C ATOM 185 SG CYS A 15 5.003 1.502 -1.443 1.00 0.00 S ATOM 0 H CYS A 15 3.349 5.426 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 15 4.667 3.830 -3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.799 3.755 -0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.249 2.937 -0.632 1.00 0.00 H new ATOM 0 HG CYS A 15 5.966 1.641 -2.305 1.00 0.00 H new ATOM 190 N VAL A 16 3.040 2.361 -4.316 1.00 0.00 N ATOM 191 CA VAL A 16 2.075 1.586 -5.087 1.00 0.00 C ATOM 192 C VAL A 16 1.813 0.232 -4.438 1.00 0.00 C ATOM 193 O VAL A 16 1.183 -0.642 -5.034 1.00 0.00 O ATOM 194 CB VAL A 16 2.559 1.365 -6.532 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.825 0.522 -6.549 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.465 0.715 -7.367 1.00 0.00 C ATOM 0 H VAL A 16 3.992 2.332 -4.681 1.00 0.00 H new ATOM 0 HA VAL A 16 1.150 2.162 -5.106 1.00 0.00 H new ATOM 0 HB VAL A 16 2.792 2.335 -6.971 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.152 0.377 -7.579 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.609 1.031 -5.988 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.623 -0.447 -6.092 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.824 0.566 -8.385 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.199 -0.248 -6.932 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.587 1.361 -7.383 1.00 0.00 H new ATOM 206 N GLU A 17 2.301 0.065 -3.212 1.00 0.00 N ATOM 207 CA GLU A 17 2.119 -1.184 -2.482 1.00 0.00 C ATOM 208 C GLU A 17 1.234 -0.975 -1.257 1.00 0.00 C ATOM 209 O GLU A 17 0.369 -1.797 -0.955 1.00 0.00 O ATOM 210 CB GLU A 17 3.474 -1.752 -2.054 1.00 0.00 C ATOM 211 CG GLU A 17 4.429 -1.986 -3.213 1.00 0.00 C ATOM 212 CD GLU A 17 4.284 -3.368 -3.819 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.204 -3.975 -3.662 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.251 -3.842 -4.452 1.00 0.00 O ATOM 0 H GLU A 17 2.825 0.778 -2.705 1.00 0.00 H new ATOM 0 HA GLU A 17 1.628 -1.895 -3.147 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.938 -1.067 -1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.314 -2.694 -1.530 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.251 -1.235 -3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.454 -1.851 -2.867 1.00 0.00 H new ATOM 221 N CYS A 18 1.456 0.131 -0.556 1.00 0.00 N ATOM 222 CA CYS A 18 0.680 0.450 0.637 1.00 0.00 C ATOM 223 C CYS A 18 -0.092 1.753 0.451 1.00 0.00 C ATOM 224 O CYS A 18 -1.182 1.924 0.994 1.00 0.00 O ATOM 225 CB CYS A 18 1.600 0.559 1.855 1.00 0.00 C ATOM 226 SG CYS A 18 2.942 1.776 1.667 1.00 0.00 S ATOM 0 H CYS A 18 2.167 0.822 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.036 -0.356 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.002 0.826 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.037 -0.419 2.056 1.00 0.00 H new ATOM 0 HG CYS A 18 3.674 1.460 0.640 1.00 0.00 H new ATOM 231 N GLY A 19 0.483 2.671 -0.321 1.00 0.00 N ATOM 232 CA GLY A 19 -0.164 3.946 -0.565 1.00 0.00 C ATOM 233 C GLY A 19 0.327 5.034 0.369 1.00 0.00 C ATOM 234 O GLY A 19 -0.340 6.052 0.555 1.00 0.00 O ATOM 0 H GLY A 19 1.386 2.554 -0.781 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.015 4.249 -1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.242 3.831 -0.449 1.00 0.00 H new ATOM 238 N LYS A 20 1.498 4.820 0.960 1.00 0.00 N ATOM 239 CA LYS A 20 2.079 5.789 1.881 1.00 0.00 C ATOM 240 C LYS A 20 2.189 7.163 1.227 1.00 0.00 C ATOM 241 O LYS A 20 1.921 7.318 0.036 1.00 0.00 O ATOM 242 CB LYS A 20 3.461 5.321 2.341 1.00 0.00 C ATOM 243 CG LYS A 20 3.743 5.606 3.806 1.00 0.00 C ATOM 244 CD LYS A 20 5.214 5.415 4.139 1.00 0.00 C ATOM 245 CE LYS A 20 5.519 3.972 4.509 1.00 0.00 C ATOM 246 NZ LYS A 20 5.195 3.685 5.934 1.00 0.00 N ATOM 0 H LYS A 20 2.063 3.983 0.817 1.00 0.00 H new ATOM 0 HA LYS A 20 1.422 5.869 2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.550 4.249 2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.222 5.809 1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.445 6.627 4.043 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.139 4.946 4.429 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.823 5.709 3.284 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.489 6.070 4.966 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.948 3.303 3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.574 3.766 4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.417 2.692 6.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.758 4.305 6.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.183 3.857 6.101 1.00 0.00 H new ATOM 260 N GLY A 21 2.586 8.159 2.014 1.00 0.00 N ATOM 261 CA GLY A 21 2.725 9.506 1.493 1.00 0.00 C ATOM 262 C GLY A 21 4.122 10.061 1.688 1.00 0.00 C ATOM 263 O GLY A 21 4.610 10.152 2.814 1.00 0.00 O ATOM 0 H GLY A 21 2.814 8.057 3.003 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.481 9.508 0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.006 10.159 1.987 1.00 0.00 H new ATOM 267 N PHE A 22 4.767 10.434 0.588 1.00 0.00 N ATOM 268 CA PHE A 22 6.118 10.981 0.642 1.00 0.00 C ATOM 269 C PHE A 22 6.137 12.431 0.169 1.00 0.00 C ATOM 270 O PHE A 22 5.124 12.959 -0.291 1.00 0.00 O ATOM 271 CB PHE A 22 7.067 10.140 -0.215 1.00 0.00 C ATOM 272 CG PHE A 22 7.143 8.702 0.210 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.108 7.826 -0.073 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.251 8.226 0.894 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.175 6.501 0.317 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.324 6.902 1.285 1.00 0.00 C ATOM 277 CZ PHE A 22 7.284 6.039 0.998 1.00 0.00 C ATOM 0 H PHE A 22 4.376 10.368 -0.352 1.00 0.00 H new ATOM 0 HA PHE A 22 6.454 10.951 1.679 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.743 10.187 -1.255 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.065 10.576 -0.173 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.238 8.182 -0.605 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.066 8.897 1.124 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.361 5.828 0.089 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.194 6.542 1.815 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.338 5.005 1.306 1.00 0.00 H new ATOM 287 N SER A 23 7.297 13.070 0.284 1.00 0.00 N ATOM 288 CA SER A 23 7.447 14.461 -0.127 1.00 0.00 C ATOM 289 C SER A 23 8.441 14.582 -1.279 1.00 0.00 C ATOM 290 O SER A 23 8.521 15.619 -1.938 1.00 0.00 O ATOM 291 CB SER A 23 7.911 15.317 1.053 1.00 0.00 C ATOM 292 OG SER A 23 9.213 14.947 1.471 1.00 0.00 O ATOM 0 H SER A 23 8.146 12.647 0.658 1.00 0.00 H new ATOM 0 HA SER A 23 6.476 14.820 -0.467 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.902 16.369 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.214 15.206 1.883 1.00 0.00 H new ATOM 0 HG SER A 23 9.487 15.510 2.225 1.00 0.00 H new ATOM 298 N ARG A 24 9.195 13.514 -1.516 1.00 0.00 N ATOM 299 CA ARG A 24 10.185 13.499 -2.587 1.00 0.00 C ATOM 300 C ARG A 24 10.170 12.163 -3.323 1.00 0.00 C ATOM 301 O ARG A 24 10.074 11.103 -2.703 1.00 0.00 O ATOM 302 CB ARG A 24 11.581 13.768 -2.023 1.00 0.00 C ATOM 303 CG ARG A 24 12.705 13.367 -2.964 1.00 0.00 C ATOM 304 CD ARG A 24 12.740 14.253 -4.200 1.00 0.00 C ATOM 305 NE ARG A 24 13.532 15.461 -3.984 1.00 0.00 N ATOM 306 CZ ARG A 24 14.850 15.456 -3.817 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.520 14.312 -3.842 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.501 16.597 -3.626 1.00 0.00 N ATOM 0 H ARG A 24 9.140 12.647 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 24 9.929 14.287 -3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.672 14.829 -1.793 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.695 13.227 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.659 13.432 -2.441 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.576 12.327 -3.264 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.155 13.692 -5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.723 14.531 -4.476 1.00 0.00 H new ATOM 0 HE ARG A 24 13.047 16.358 -3.960 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.024 13.433 -3.990 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.532 14.311 -3.714 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.989 17.479 -3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.513 16.592 -3.498 1.00 0.00 H new ATOM 322 N ARG A 25 10.265 12.221 -4.647 1.00 0.00 N ATOM 323 CA ARG A 25 10.261 11.016 -5.467 1.00 0.00 C ATOM 324 C ARG A 25 11.137 9.932 -4.845 1.00 0.00 C ATOM 325 O ARG A 25 10.655 8.855 -4.494 1.00 0.00 O ATOM 326 CB ARG A 25 10.751 11.334 -6.881 1.00 0.00 C ATOM 327 CG ARG A 25 10.338 10.299 -7.915 1.00 0.00 C ATOM 328 CD ARG A 25 10.174 10.923 -9.293 1.00 0.00 C ATOM 329 NE ARG A 25 11.457 11.107 -9.966 1.00 0.00 N ATOM 330 CZ ARG A 25 11.574 11.395 -11.258 1.00 0.00 C ATOM 331 NH1 ARG A 25 10.492 11.531 -12.011 1.00 0.00 N ATOM 332 NH2 ARG A 25 12.776 11.547 -11.798 1.00 0.00 N ATOM 0 H ARG A 25 10.346 13.090 -5.175 1.00 0.00 H new ATOM 0 HA ARG A 25 9.237 10.646 -5.519 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.365 12.308 -7.180 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.838 11.412 -6.871 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.087 9.508 -7.959 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.400 9.833 -7.611 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.532 10.289 -9.904 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.673 11.886 -9.198 1.00 0.00 H new ATOM 0 HE ARG A 25 12.309 11.009 -9.414 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.566 11.415 -11.599 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.585 11.752 -13.002 1.00 0.00 H new ATOM 0 HH21 ARG A 25 13.611 11.443 -11.221 1.00 0.00 H new ATOM 0 HH22 ARG A 25 12.865 11.768 -12.790 1.00 0.00 H new ATOM 346 N SER A 26 12.427 10.225 -4.713 1.00 0.00 N ATOM 347 CA SER A 26 13.371 9.274 -4.138 1.00 0.00 C ATOM 348 C SER A 26 12.841 8.710 -2.823 1.00 0.00 C ATOM 349 O SER A 26 12.768 7.495 -2.641 1.00 0.00 O ATOM 350 CB SER A 26 14.727 9.945 -3.908 1.00 0.00 C ATOM 351 OG SER A 26 15.737 8.983 -3.658 1.00 0.00 O ATOM 0 H SER A 26 12.842 11.113 -4.996 1.00 0.00 H new ATOM 0 HA SER A 26 13.495 8.452 -4.843 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.995 10.539 -4.782 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.658 10.632 -3.064 1.00 0.00 H new ATOM 0 HG SER A 26 16.594 9.437 -3.516 1.00 0.00 H new ATOM 357 N ALA A 27 12.473 9.602 -1.909 1.00 0.00 N ATOM 358 CA ALA A 27 11.948 9.194 -0.612 1.00 0.00 C ATOM 359 C ALA A 27 10.937 8.062 -0.760 1.00 0.00 C ATOM 360 O ALA A 27 10.789 7.227 0.133 1.00 0.00 O ATOM 361 CB ALA A 27 11.314 10.381 0.098 1.00 0.00 C ATOM 0 H ALA A 27 12.529 10.612 -2.043 1.00 0.00 H new ATOM 0 HA ALA A 27 12.780 8.827 -0.011 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.926 10.062 1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 27 12.063 11.159 0.246 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.498 10.774 -0.508 1.00 0.00 H new ATOM 367 N LEU A 28 10.242 8.041 -1.892 1.00 0.00 N ATOM 368 CA LEU A 28 9.243 7.011 -2.157 1.00 0.00 C ATOM 369 C LEU A 28 9.874 5.803 -2.842 1.00 0.00 C ATOM 370 O LEU A 28 9.445 4.668 -2.641 1.00 0.00 O ATOM 371 CB LEU A 28 8.119 7.575 -3.027 1.00 0.00 C ATOM 372 CG LEU A 28 7.341 6.558 -3.863 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.619 5.568 -2.962 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.355 7.264 -4.782 1.00 0.00 C ATOM 0 H LEU A 28 10.352 8.725 -2.641 1.00 0.00 H new ATOM 0 HA LEU A 28 8.828 6.688 -1.202 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.415 8.099 -2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.546 8.318 -3.701 1.00 0.00 H new ATOM 0 HG LEU A 28 8.050 6.006 -4.481 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.071 4.852 -3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.346 5.038 -2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.922 6.104 -2.318 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.811 6.524 -5.369 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.651 7.843 -4.184 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.896 7.932 -5.452 1.00 0.00 H new ATOM 386 N ASN A 29 10.898 6.056 -3.652 1.00 0.00 N ATOM 387 CA ASN A 29 11.590 4.989 -4.365 1.00 0.00 C ATOM 388 C ASN A 29 12.418 4.141 -3.405 1.00 0.00 C ATOM 389 O ASN A 29 12.595 2.940 -3.615 1.00 0.00 O ATOM 390 CB ASN A 29 12.492 5.577 -5.453 1.00 0.00 C ATOM 391 CG ASN A 29 11.713 6.007 -6.681 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.881 5.259 -7.195 1.00 0.00 O ATOM 393 ND2 ASN A 29 11.981 7.217 -7.157 1.00 0.00 N ATOM 0 H ASN A 29 11.266 6.990 -3.830 1.00 0.00 H new ATOM 0 HA ASN A 29 10.840 4.350 -4.830 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.031 6.434 -5.050 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.239 4.837 -5.741 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.489 7.561 -7.982 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.679 7.803 -6.698 1.00 0.00 H new ATOM 400 N VAL A 30 12.923 4.772 -2.351 1.00 0.00 N ATOM 401 CA VAL A 30 13.731 4.076 -1.357 1.00 0.00 C ATOM 402 C VAL A 30 12.873 3.148 -0.504 1.00 0.00 C ATOM 403 O VAL A 30 13.310 2.065 -0.113 1.00 0.00 O ATOM 404 CB VAL A 30 14.467 5.067 -0.436 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.490 6.072 0.156 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.209 4.323 0.663 1.00 0.00 C ATOM 0 H VAL A 30 12.787 5.765 -2.163 1.00 0.00 H new ATOM 0 HA VAL A 30 14.466 3.486 -1.904 1.00 0.00 H new ATOM 0 HB VAL A 30 15.199 5.614 -1.031 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.028 6.764 0.804 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.008 6.628 -0.648 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.733 5.545 0.737 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.723 5.039 1.304 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.498 3.749 1.257 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.938 3.647 0.216 1.00 0.00 H new ATOM 416 N HIS A 31 11.648 3.579 -0.218 1.00 0.00 N ATOM 417 CA HIS A 31 10.727 2.786 0.588 1.00 0.00 C ATOM 418 C HIS A 31 10.203 1.591 -0.202 1.00 0.00 C ATOM 419 O HIS A 31 9.677 0.637 0.371 1.00 0.00 O ATOM 420 CB HIS A 31 9.559 3.650 1.063 1.00 0.00 C ATOM 421 CG HIS A 31 8.386 2.856 1.551 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.322 2.348 0.886 1.00 0.00 N flip ATOM 423 CD2 HIS A 31 8.215 2.502 2.873 1.00 0.00 C flip ATOM 424 CE1 HIS A 31 6.536 1.702 1.808 1.00 0.00 C flip ATOM 425 NE2 HIS A 31 7.097 1.809 2.999 1.00 0.00 N flip ATOM 0 H HIS A 31 11.271 4.473 -0.533 1.00 0.00 H new ATOM 0 HA HIS A 31 11.271 2.414 1.456 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.904 4.303 1.864 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.237 4.293 0.244 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.138 2.430 -0.114 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.889 2.752 3.679 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.610 1.190 1.594 1.00 0.00 H new ATOM 433 N HIS A 32 10.350 1.651 -1.522 1.00 0.00 N ATOM 434 CA HIS A 32 9.891 0.573 -2.392 1.00 0.00 C ATOM 435 C HIS A 32 10.728 -0.686 -2.185 1.00 0.00 C ATOM 436 O HIS A 32 10.201 -1.798 -2.166 1.00 0.00 O ATOM 437 CB HIS A 32 9.956 1.008 -3.856 1.00 0.00 C ATOM 438 CG HIS A 32 8.731 1.733 -4.321 1.00 0.00 C ATOM 439 ND1 HIS A 32 7.469 1.741 -3.833 1.00 0.00 N flip ATOM 440 CD2 HIS A 32 8.722 2.571 -5.417 1.00 0.00 C flip ATOM 441 CE1 HIS A 32 6.728 2.575 -4.633 1.00 0.00 C flip ATOM 442 NE2 HIS A 32 7.508 3.064 -5.581 1.00 0.00 N flip ATOM 0 H HIS A 32 10.783 2.434 -2.012 1.00 0.00 H new ATOM 0 HA HIS A 32 8.856 0.347 -2.134 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.824 1.652 -3.997 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.107 0.128 -4.481 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.575 2.790 -6.043 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.678 2.796 -4.508 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.221 3.712 -6.315 1.00 0.00 H new ATOM 450 N LYS A 33 12.035 -0.503 -2.031 1.00 0.00 N ATOM 451 CA LYS A 33 12.946 -1.622 -1.825 1.00 0.00 C ATOM 452 C LYS A 33 12.448 -2.529 -0.704 1.00 0.00 C ATOM 453 O LYS A 33 12.769 -3.718 -0.665 1.00 0.00 O ATOM 454 CB LYS A 33 14.350 -1.111 -1.497 1.00 0.00 C ATOM 455 CG LYS A 33 15.074 -0.513 -2.690 1.00 0.00 C ATOM 456 CD LYS A 33 14.607 0.906 -2.973 1.00 0.00 C ATOM 457 CE LYS A 33 15.716 1.745 -3.589 1.00 0.00 C ATOM 458 NZ LYS A 33 16.742 2.134 -2.582 1.00 0.00 N ATOM 0 H LYS A 33 12.487 0.411 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 33 12.984 -2.201 -2.748 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.279 -0.359 -0.711 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.943 -1.934 -1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.148 -0.513 -2.502 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.904 -1.135 -3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.751 0.881 -3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.269 1.371 -2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.191 1.184 -4.394 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.287 2.642 -4.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.243 2.985 -2.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.278 2.332 -1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.422 1.357 -2.462 1.00 0.00 H new ATOM 472 N LEU A 34 11.663 -1.962 0.205 1.00 0.00 N ATOM 473 CA LEU A 34 11.120 -2.720 1.326 1.00 0.00 C ATOM 474 C LEU A 34 10.020 -3.669 0.861 1.00 0.00 C ATOM 475 O LEU A 34 9.879 -4.776 1.381 1.00 0.00 O ATOM 476 CB LEU A 34 10.572 -1.769 2.392 1.00 0.00 C ATOM 477 CG LEU A 34 11.536 -0.693 2.892 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.772 0.446 3.549 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.545 -1.291 3.863 1.00 0.00 C ATOM 0 H LEU A 34 11.388 -0.980 0.188 1.00 0.00 H new ATOM 0 HA LEU A 34 11.927 -3.313 1.756 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.687 -1.277 1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.247 -2.362 3.247 1.00 0.00 H new ATOM 0 HG LEU A 34 12.078 -0.292 2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.475 1.202 3.898 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.090 0.892 2.825 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.202 0.062 4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.223 -0.511 4.209 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.019 -1.719 4.716 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.116 -2.071 3.360 1.00 0.00 H new ATOM 491 N HIS A 35 9.244 -3.228 -0.125 1.00 0.00 N ATOM 492 CA HIS A 35 8.158 -4.040 -0.663 1.00 0.00 C ATOM 493 C HIS A 35 8.694 -5.100 -1.619 1.00 0.00 C ATOM 494 O HIS A 35 8.632 -6.297 -1.335 1.00 0.00 O ATOM 495 CB HIS A 35 7.141 -3.154 -1.384 1.00 0.00 C ATOM 496 CG HIS A 35 6.166 -2.489 -0.462 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.002 -3.093 -0.034 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.187 -1.265 0.116 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.349 -2.268 0.766 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.048 -1.152 0.874 1.00 0.00 N ATOM 0 H HIS A 35 9.347 -2.314 -0.567 1.00 0.00 H new ATOM 0 HA HIS A 35 7.666 -4.543 0.170 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.674 -2.389 -1.949 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.592 -3.759 -2.106 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.693 -4.030 -0.294 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.957 -0.516 0.002 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.405 -2.471 1.249 1.00 0.00 H new