USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 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 60:sc= 0.709 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -1.5 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.14 K(o=-6.5,f=-9.3) USER MOD Set 1.4: A 32 HIS :FLIP no HD1:sc= -0.361 F(o=-8.5,f=-6.5) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -4.18 K(o=-6.5,f=-8.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -144:sc= 1.36 (180deg=0.307) USER MOD Single : A 23 SER OG : rot -140:sc= -0.606 USER MOD Single : A 26 SER OG : rot 180:sc=-0.00768 USER MOD Single : A 29 ASN : amide:sc= -1.88 X(o=-1.9,f=-1.9) USER MOD Single : A 33 LYS NZ :NH3+ 162:sc= -0.587 (180deg=-0.952) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.401 12.029 -4.028 1.00 0.00 N ATOM 139 CA PHE A 13 3.981 10.704 -4.216 1.00 0.00 C ATOM 140 C PHE A 13 3.410 9.712 -3.207 1.00 0.00 C ATOM 141 O PHE A 13 3.232 10.036 -2.033 1.00 0.00 O ATOM 142 CB PHE A 13 5.504 10.767 -4.081 1.00 0.00 C ATOM 143 CG PHE A 13 6.190 11.336 -5.289 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.173 12.700 -5.534 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.851 10.508 -6.181 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.804 13.227 -6.645 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.484 11.029 -7.294 1.00 0.00 C ATOM 148 CZ PHE A 13 7.460 12.390 -7.526 1.00 0.00 C ATOM 0 HA PHE A 13 3.726 10.362 -5.219 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.759 11.371 -3.210 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.886 9.763 -3.895 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.661 13.359 -4.849 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.872 9.443 -6.005 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.784 14.292 -6.824 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.997 10.372 -7.981 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.954 12.799 -8.395 1.00 0.00 H new ATOM 158 N LYS A 14 3.123 8.502 -3.674 1.00 0.00 N ATOM 159 CA LYS A 14 2.573 7.460 -2.815 1.00 0.00 C ATOM 160 C LYS A 14 2.999 6.077 -3.295 1.00 0.00 C ATOM 161 O LYS A 14 3.021 5.805 -4.496 1.00 0.00 O ATOM 162 CB LYS A 14 1.046 7.552 -2.781 1.00 0.00 C ATOM 163 CG LYS A 14 0.528 8.856 -2.198 1.00 0.00 C ATOM 164 CD LYS A 14 -0.874 8.696 -1.633 1.00 0.00 C ATOM 165 CE LYS A 14 -1.915 8.621 -2.739 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.263 8.273 -2.210 1.00 0.00 N ATOM 0 H LYS A 14 3.262 8.218 -4.644 1.00 0.00 H new ATOM 0 HA LYS A 14 2.963 7.611 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.661 7.438 -3.794 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.653 6.721 -2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.201 9.197 -1.412 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.524 9.625 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.922 7.792 -1.025 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.100 9.535 -0.975 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.964 9.579 -3.257 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.610 7.877 -3.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.944 8.232 -2.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.222 7.347 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.565 8.997 -1.527 1.00 0.00 H new ATOM 180 N CYS A 15 3.335 5.204 -2.351 1.00 0.00 N ATOM 181 CA CYS A 15 3.758 3.848 -2.677 1.00 0.00 C ATOM 182 C CYS A 15 2.644 3.086 -3.389 1.00 0.00 C ATOM 183 O CYS A 15 1.475 3.184 -3.016 1.00 0.00 O ATOM 184 CB CYS A 15 4.172 3.101 -1.408 1.00 0.00 C ATOM 185 SG CYS A 15 5.055 1.538 -1.719 1.00 0.00 S ATOM 0 H CYS A 15 3.322 5.412 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 15 4.615 3.913 -3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.808 3.752 -0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.281 2.891 -0.816 1.00 0.00 H new ATOM 0 HG CYS A 15 6.144 1.780 -2.387 1.00 0.00 H new ATOM 190 N VAL A 16 3.015 2.327 -4.415 1.00 0.00 N ATOM 191 CA VAL A 16 2.048 1.547 -5.178 1.00 0.00 C ATOM 192 C VAL A 16 1.800 0.191 -4.527 1.00 0.00 C ATOM 193 O VAL A 16 1.163 -0.683 -5.115 1.00 0.00 O ATOM 194 CB VAL A 16 2.521 1.329 -6.627 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.705 0.375 -6.665 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.379 0.809 -7.488 1.00 0.00 C ATOM 0 H VAL A 16 3.979 2.236 -4.737 1.00 0.00 H new ATOM 0 HA VAL A 16 1.119 2.117 -5.189 1.00 0.00 H new ATOM 0 HB VAL A 16 2.844 2.288 -7.033 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.025 0.233 -7.697 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.527 0.792 -6.084 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.412 -0.585 -6.241 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.731 0.661 -8.509 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.023 -0.139 -7.086 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.564 1.533 -7.487 1.00 0.00 H new ATOM 206 N GLU A 17 2.305 0.024 -3.309 1.00 0.00 N ATOM 207 CA GLU A 17 2.138 -1.227 -2.578 1.00 0.00 C ATOM 208 C GLU A 17 1.267 -1.022 -1.342 1.00 0.00 C ATOM 209 O GLU A 17 0.469 -1.888 -0.981 1.00 0.00 O ATOM 210 CB GLU A 17 3.500 -1.790 -2.168 1.00 0.00 C ATOM 211 CG GLU A 17 4.440 -2.024 -3.339 1.00 0.00 C ATOM 212 CD GLU A 17 4.274 -3.400 -3.955 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.347 -4.397 -3.206 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.071 -3.480 -5.184 1.00 0.00 O ATOM 0 H GLU A 17 2.833 0.739 -2.808 1.00 0.00 H new ATOM 0 HA GLU A 17 1.642 -1.940 -3.237 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.972 -1.102 -1.466 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.350 -2.731 -1.639 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.261 -1.265 -4.101 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.470 -1.902 -3.003 1.00 0.00 H new ATOM 221 N CYS A 18 1.426 0.128 -0.697 1.00 0.00 N ATOM 222 CA CYS A 18 0.656 0.448 0.499 1.00 0.00 C ATOM 223 C CYS A 18 -0.103 1.760 0.323 1.00 0.00 C ATOM 224 O CYS A 18 -1.165 1.959 0.910 1.00 0.00 O ATOM 225 CB CYS A 18 1.580 0.540 1.716 1.00 0.00 C ATOM 226 SG CYS A 18 3.010 1.644 1.482 1.00 0.00 S ATOM 0 H CYS A 18 2.082 0.855 -0.983 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.068 -0.351 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.002 0.888 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.942 -0.459 1.960 1.00 0.00 H new ATOM 0 HG CYS A 18 3.657 1.295 0.410 1.00 0.00 H new ATOM 231 N GLY A 19 0.451 2.653 -0.492 1.00 0.00 N ATOM 232 CA GLY A 19 -0.186 3.934 -0.732 1.00 0.00 C ATOM 233 C GLY A 19 0.296 5.010 0.222 1.00 0.00 C ATOM 234 O GLY A 19 -0.396 6.001 0.453 1.00 0.00 O ATOM 0 H GLY A 19 1.330 2.512 -0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.011 4.247 -1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.266 3.823 -0.634 1.00 0.00 H new ATOM 238 N LYS A 20 1.486 4.813 0.779 1.00 0.00 N ATOM 239 CA LYS A 20 2.061 5.773 1.714 1.00 0.00 C ATOM 240 C LYS A 20 2.134 7.163 1.091 1.00 0.00 C ATOM 241 O LYS A 20 1.658 7.381 -0.023 1.00 0.00 O ATOM 242 CB LYS A 20 3.459 5.322 2.144 1.00 0.00 C ATOM 243 CG LYS A 20 3.767 5.608 3.604 1.00 0.00 C ATOM 244 CD LYS A 20 5.244 5.900 3.815 1.00 0.00 C ATOM 245 CE LYS A 20 5.587 7.334 3.443 1.00 0.00 C ATOM 246 NZ LYS A 20 6.920 7.740 3.968 1.00 0.00 N ATOM 0 H LYS A 20 2.071 3.997 0.599 1.00 0.00 H new ATOM 0 HA LYS A 20 1.415 5.820 2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.558 4.252 1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.201 5.821 1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.175 6.459 3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.473 4.753 4.213 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.506 5.721 4.858 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.841 5.214 3.214 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.576 7.440 2.358 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.822 8.004 3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.890 8.739 4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.164 7.151 4.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.638 7.614 3.226 1.00 0.00 H new ATOM 260 N GLY A 21 2.734 8.102 1.816 1.00 0.00 N ATOM 261 CA GLY A 21 2.859 9.459 1.317 1.00 0.00 C ATOM 262 C GLY A 21 4.263 10.009 1.478 1.00 0.00 C ATOM 263 O GLY A 21 4.798 10.051 2.586 1.00 0.00 O ATOM 0 H GLY A 21 3.136 7.947 2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.582 9.482 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.157 10.103 1.846 1.00 0.00 H new ATOM 267 N PHE A 22 4.862 10.430 0.369 1.00 0.00 N ATOM 268 CA PHE A 22 6.213 10.978 0.391 1.00 0.00 C ATOM 269 C PHE A 22 6.236 12.393 -0.179 1.00 0.00 C ATOM 270 O PHE A 22 5.299 12.817 -0.855 1.00 0.00 O ATOM 271 CB PHE A 22 7.163 10.080 -0.405 1.00 0.00 C ATOM 272 CG PHE A 22 7.192 8.659 0.079 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.170 7.782 -0.245 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.241 8.200 0.860 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.193 6.473 0.199 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.270 6.893 1.306 1.00 0.00 C ATOM 277 CZ PHE A 22 7.244 6.028 0.976 1.00 0.00 C ATOM 0 H PHE A 22 4.433 10.402 -0.556 1.00 0.00 H new ATOM 0 HA PHE A 22 6.545 11.018 1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.868 10.092 -1.454 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.170 10.494 -0.353 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.345 8.125 -0.852 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.045 8.872 1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.390 5.799 -0.062 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.094 6.547 1.912 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.264 5.006 1.325 1.00 0.00 H new ATOM 287 N SER A 23 7.313 13.120 0.101 1.00 0.00 N ATOM 288 CA SER A 23 7.457 14.489 -0.379 1.00 0.00 C ATOM 289 C SER A 23 8.381 14.545 -1.592 1.00 0.00 C ATOM 290 O SER A 23 8.757 15.625 -2.050 1.00 0.00 O ATOM 291 CB SER A 23 8.002 15.387 0.733 1.00 0.00 C ATOM 292 OG SER A 23 9.383 15.154 0.947 1.00 0.00 O ATOM 0 H SER A 23 8.099 12.784 0.658 1.00 0.00 H new ATOM 0 HA SER A 23 6.472 14.849 -0.677 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.843 16.433 0.471 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.452 15.203 1.656 1.00 0.00 H new ATOM 0 HG SER A 23 9.573 15.175 1.908 1.00 0.00 H new ATOM 298 N ARG A 24 8.742 13.375 -2.107 1.00 0.00 N ATOM 299 CA ARG A 24 9.623 13.290 -3.266 1.00 0.00 C ATOM 300 C ARG A 24 9.645 11.871 -3.829 1.00 0.00 C ATOM 301 O ARG A 24 9.067 10.953 -3.247 1.00 0.00 O ATOM 302 CB ARG A 24 11.041 13.722 -2.888 1.00 0.00 C ATOM 303 CG ARG A 24 11.416 13.395 -1.452 1.00 0.00 C ATOM 304 CD ARG A 24 12.776 13.968 -1.087 1.00 0.00 C ATOM 305 NE ARG A 24 12.686 15.364 -0.665 1.00 0.00 N ATOM 306 CZ ARG A 24 12.331 15.740 0.559 1.00 0.00 C ATOM 307 NH1 ARG A 24 12.034 14.830 1.476 1.00 0.00 N ATOM 308 NH2 ARG A 24 12.272 17.029 0.867 1.00 0.00 N ATOM 0 H ARG A 24 8.438 12.473 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 24 9.238 13.961 -4.034 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.750 13.237 -3.559 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.138 14.796 -3.044 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.659 13.794 -0.777 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.427 12.314 -1.315 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.216 13.375 -0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.444 13.891 -1.945 1.00 0.00 H new ATOM 0 HE ARG A 24 12.908 16.089 -1.347 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.078 13.838 1.243 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.762 15.122 2.415 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.499 17.732 0.164 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.999 17.317 1.807 1.00 0.00 H new ATOM 322 N ARG A 25 10.315 11.701 -4.964 1.00 0.00 N ATOM 323 CA ARG A 25 10.411 10.396 -5.606 1.00 0.00 C ATOM 324 C ARG A 25 11.529 9.564 -4.983 1.00 0.00 C ATOM 325 O ARG A 25 11.466 8.335 -4.966 1.00 0.00 O ATOM 326 CB ARG A 25 10.658 10.559 -7.107 1.00 0.00 C ATOM 327 CG ARG A 25 11.917 11.344 -7.435 1.00 0.00 C ATOM 328 CD ARG A 25 11.780 12.090 -8.753 1.00 0.00 C ATOM 329 NE ARG A 25 10.688 13.060 -8.722 1.00 0.00 N ATOM 330 CZ ARG A 25 10.601 14.095 -9.550 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.536 14.294 -10.469 1.00 0.00 N ATOM 332 NH2 ARG A 25 9.576 14.933 -9.460 1.00 0.00 N ATOM 0 H ARG A 25 10.799 12.451 -5.458 1.00 0.00 H new ATOM 0 HA ARG A 25 9.466 9.874 -5.455 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.726 9.572 -7.565 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.800 11.060 -7.555 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.124 12.053 -6.634 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.768 10.665 -7.487 1.00 0.00 H new ATOM 0 HD2 ARG A 25 12.715 12.604 -8.978 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.607 11.375 -9.558 1.00 0.00 H new ATOM 0 HE ARG A 25 9.952 12.936 -8.027 1.00 0.00 H new ATOM 0 HH11 ARG A 25 12.325 13.651 -10.542 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.466 15.090 -11.103 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.855 14.782 -8.755 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.510 15.728 -10.096 1.00 0.00 H new ATOM 346 N SER A 26 12.551 10.244 -4.473 1.00 0.00 N ATOM 347 CA SER A 26 13.685 9.568 -3.853 1.00 0.00 C ATOM 348 C SER A 26 13.258 8.854 -2.574 1.00 0.00 C ATOM 349 O SER A 26 13.653 7.715 -2.324 1.00 0.00 O ATOM 350 CB SER A 26 14.797 10.572 -3.544 1.00 0.00 C ATOM 351 OG SER A 26 14.314 11.638 -2.745 1.00 0.00 O ATOM 0 H SER A 26 12.617 11.262 -4.477 1.00 0.00 H new ATOM 0 HA SER A 26 14.062 8.824 -4.555 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.614 10.067 -3.028 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.204 10.967 -4.475 1.00 0.00 H new ATOM 0 HG SER A 26 15.044 12.265 -2.560 1.00 0.00 H new ATOM 357 N ALA A 27 12.449 9.532 -1.767 1.00 0.00 N ATOM 358 CA ALA A 27 11.967 8.963 -0.514 1.00 0.00 C ATOM 359 C ALA A 27 11.035 7.783 -0.770 1.00 0.00 C ATOM 360 O ALA A 27 10.971 6.845 0.026 1.00 0.00 O ATOM 361 CB ALA A 27 11.260 10.027 0.311 1.00 0.00 C ATOM 0 H ALA A 27 12.113 10.476 -1.958 1.00 0.00 H new ATOM 0 HA ALA A 27 12.828 8.598 0.046 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.905 9.588 1.244 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.955 10.837 0.532 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.412 10.419 -0.251 1.00 0.00 H new ATOM 367 N LEU A 28 10.314 7.836 -1.884 1.00 0.00 N ATOM 368 CA LEU A 28 9.384 6.771 -2.245 1.00 0.00 C ATOM 369 C LEU A 28 10.120 5.602 -2.891 1.00 0.00 C ATOM 370 O LEU A 28 9.744 4.444 -2.712 1.00 0.00 O ATOM 371 CB LEU A 28 8.313 7.304 -3.198 1.00 0.00 C ATOM 372 CG LEU A 28 7.491 6.250 -3.941 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.742 5.365 -2.957 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.523 6.913 -4.910 1.00 0.00 C ATOM 0 H LEU A 28 10.355 8.605 -2.553 1.00 0.00 H new ATOM 0 HA LEU A 28 8.905 6.415 -1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.630 7.934 -2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.797 7.944 -3.935 1.00 0.00 H new ATOM 0 HG LEU A 28 8.174 5.623 -4.514 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.163 4.621 -3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.455 4.861 -2.305 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.070 5.977 -2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.947 6.147 -5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.846 7.565 -4.359 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.082 7.502 -5.637 1.00 0.00 H new ATOM 386 N ASN A 29 11.171 5.913 -3.641 1.00 0.00 N ATOM 387 CA ASN A 29 11.961 4.887 -4.313 1.00 0.00 C ATOM 388 C ASN A 29 12.726 4.039 -3.301 1.00 0.00 C ATOM 389 O ASN A 29 12.940 2.845 -3.511 1.00 0.00 O ATOM 390 CB ASN A 29 12.940 5.531 -5.298 1.00 0.00 C ATOM 391 CG ASN A 29 12.240 6.114 -6.510 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.282 5.537 -7.025 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.717 7.264 -6.973 1.00 0.00 N ATOM 0 H ASN A 29 11.496 6.867 -3.799 1.00 0.00 H new ATOM 0 HA ASN A 29 11.277 4.239 -4.861 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.497 6.318 -4.790 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.666 4.786 -5.624 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.287 7.704 -7.787 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.513 7.707 -6.515 1.00 0.00 H new ATOM 400 N VAL A 30 13.134 4.665 -2.201 1.00 0.00 N ATOM 401 CA VAL A 30 13.873 3.968 -1.155 1.00 0.00 C ATOM 402 C VAL A 30 12.959 3.040 -0.362 1.00 0.00 C ATOM 403 O VAL A 30 13.326 1.907 -0.051 1.00 0.00 O ATOM 404 CB VAL A 30 14.545 4.960 -0.187 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.517 5.921 0.392 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.271 4.213 0.921 1.00 0.00 C ATOM 0 H VAL A 30 12.965 5.653 -2.012 1.00 0.00 H new ATOM 0 HA VAL A 30 14.643 3.377 -1.651 1.00 0.00 H new ATOM 0 HB VAL A 30 15.279 5.543 -0.743 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.010 6.614 1.073 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.046 6.480 -0.416 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.757 5.358 0.934 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.740 4.929 1.596 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.558 3.604 1.477 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.036 3.570 0.486 1.00 0.00 H new ATOM 416 N HIS A 31 11.766 3.529 -0.037 1.00 0.00 N ATOM 417 CA HIS A 31 10.798 2.743 0.720 1.00 0.00 C ATOM 418 C HIS A 31 10.304 1.555 -0.100 1.00 0.00 C ATOM 419 O HIS A 31 9.777 0.586 0.448 1.00 0.00 O ATOM 420 CB HIS A 31 9.616 3.617 1.138 1.00 0.00 C ATOM 421 CG HIS A 31 8.403 2.833 1.535 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.185 2.382 2.820 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.337 2.423 0.808 1.00 0.00 C ATOM 424 CE1 HIS A 31 7.040 1.726 2.865 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.505 1.737 1.658 1.00 0.00 N ATOM 0 H HIS A 31 11.447 4.465 -0.286 1.00 0.00 H new ATOM 0 HA HIS A 31 11.293 2.364 1.614 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.919 4.249 1.973 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.356 4.281 0.313 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.172 2.602 -0.244 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.613 1.260 3.741 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.618 1.306 1.399 1.00 0.00 H new ATOM 433 N HIS A 32 10.475 1.638 -1.416 1.00 0.00 N ATOM 434 CA HIS A 32 10.046 0.569 -2.311 1.00 0.00 C ATOM 435 C HIS A 32 10.871 -0.694 -2.085 1.00 0.00 C ATOM 436 O HIS A 32 10.338 -1.804 -2.079 1.00 0.00 O ATOM 437 CB HIS A 32 10.166 1.017 -3.768 1.00 0.00 C ATOM 438 CG HIS A 32 8.931 1.681 -4.295 1.00 0.00 C ATOM 439 ND1 HIS A 32 7.652 1.651 -3.852 1.00 0.00 N flip ATOM 440 CD2 HIS A 32 8.929 2.490 -5.411 1.00 0.00 C flip ATOM 441 CE1 HIS A 32 6.909 2.435 -4.699 1.00 0.00 C flip ATOM 442 NE2 HIS A 32 7.703 2.930 -5.631 1.00 0.00 N flip ATOM 0 H HIS A 32 10.907 2.434 -1.886 1.00 0.00 H new ATOM 0 HA HIS A 32 9.002 0.343 -2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.006 1.706 -3.860 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.395 0.150 -4.388 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.795 2.727 -6.012 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.848 2.617 -4.617 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.418 3.547 -6.391 1.00 0.00 H new ATOM 450 N LYS A 33 12.175 -0.517 -1.900 1.00 0.00 N ATOM 451 CA LYS A 33 13.075 -1.642 -1.673 1.00 0.00 C ATOM 452 C LYS A 33 12.546 -2.547 -0.564 1.00 0.00 C ATOM 453 O LYS A 33 12.812 -3.749 -0.551 1.00 0.00 O ATOM 454 CB LYS A 33 14.474 -1.137 -1.310 1.00 0.00 C ATOM 455 CG LYS A 33 15.351 -0.856 -2.518 1.00 0.00 C ATOM 456 CD LYS A 33 15.222 0.587 -2.977 1.00 0.00 C ATOM 457 CE LYS A 33 16.212 1.491 -2.259 1.00 0.00 C ATOM 458 NZ LYS A 33 16.520 2.714 -3.050 1.00 0.00 N ATOM 0 H LYS A 33 12.632 0.395 -1.903 1.00 0.00 H new ATOM 0 HA LYS A 33 13.132 -2.221 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.380 -0.226 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.966 -1.877 -0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.391 -1.069 -2.271 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.074 -1.524 -3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.389 0.644 -4.053 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.207 0.939 -2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.805 1.778 -1.290 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.133 0.941 -2.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.939 3.434 -2.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.193 2.478 -3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.644 3.086 -3.469 1.00 0.00 H new ATOM 472 N LEU A 34 11.796 -1.962 0.363 1.00 0.00 N ATOM 473 CA LEU A 34 11.228 -2.716 1.475 1.00 0.00 C ATOM 474 C LEU A 34 10.172 -3.700 0.983 1.00 0.00 C ATOM 475 O LEU A 34 10.069 -4.820 1.485 1.00 0.00 O ATOM 476 CB LEU A 34 10.616 -1.763 2.503 1.00 0.00 C ATOM 477 CG LEU A 34 11.564 -0.726 3.106 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.779 0.366 3.816 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.543 -1.390 4.063 1.00 0.00 C ATOM 0 H LEU A 34 11.567 -0.968 0.367 1.00 0.00 H new ATOM 0 HA LEU A 34 12.032 -3.281 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.786 -1.236 2.031 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.196 -2.357 3.315 1.00 0.00 H new ATOM 0 HG LEU A 34 12.133 -0.268 2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.470 1.095 4.239 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.120 0.862 3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.183 -0.075 4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.210 -0.636 4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.992 -1.876 4.868 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.130 -2.134 3.525 1.00 0.00 H new ATOM 491 N HIS A 35 9.388 -3.274 -0.003 1.00 0.00 N ATOM 492 CA HIS A 35 8.340 -4.119 -0.565 1.00 0.00 C ATOM 493 C HIS A 35 8.938 -5.216 -1.440 1.00 0.00 C ATOM 494 O HIS A 35 8.506 -6.368 -1.393 1.00 0.00 O ATOM 495 CB HIS A 35 7.361 -3.276 -1.383 1.00 0.00 C ATOM 496 CG HIS A 35 6.344 -2.561 -0.547 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.230 -3.183 -0.022 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.277 -1.270 -0.146 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.522 -2.304 0.665 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.136 -1.136 0.606 1.00 0.00 N ATOM 0 H HIS A 35 9.459 -2.350 -0.429 1.00 0.00 H new ATOM 0 HA HIS A 35 7.804 -4.588 0.260 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.922 -2.544 -1.964 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.846 -3.921 -2.095 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.991 -4.167 -0.145 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.989 -0.490 -0.375 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.598 -2.506 1.186 1.00 0.00 H new