USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 177 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 120:sc= -0.0658 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.479 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.122 K(o=-4.3,f=-8.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.6 K(o=-4.3,f=-5.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -7:sc= 0.241 USER MOD Single : A 20 LYS NZ :NH3+ 168:sc=-0.00132 (180deg=-0.0903) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.17) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.24 X(o=-1.2,f=-1.6) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.485 -6.694 0.394 1.00 0.00 N ATOM 131 CA TYR A 13 2.701 -5.613 0.978 1.00 0.00 C ATOM 132 C TYR A 13 3.510 -4.859 2.029 1.00 0.00 C ATOM 133 O TYR A 13 3.556 -5.254 3.193 1.00 0.00 O ATOM 134 CB TYR A 13 1.420 -6.165 1.605 1.00 0.00 C ATOM 135 CG TYR A 13 0.741 -7.223 0.764 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.306 -6.941 -0.525 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.537 -8.506 1.259 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.314 -7.904 -1.296 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.082 -9.476 0.494 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.506 -9.170 -0.782 1.00 0.00 C ATOM 141 OH TYR A 13 -1.123 -10.133 -1.548 1.00 0.00 O ATOM 0 HA TYR A 13 2.438 -4.918 0.181 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.656 -6.586 2.582 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.724 -5.343 1.772 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.455 -5.951 -0.931 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.868 -8.749 2.258 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.647 -7.668 -2.296 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.233 -10.468 0.893 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.180 -10.969 -1.039 1.00 0.00 H new ATOM 151 N GLU A 14 4.147 -3.770 1.607 1.00 0.00 N ATOM 152 CA GLU A 14 4.955 -2.961 2.511 1.00 0.00 C ATOM 153 C GLU A 14 4.540 -1.493 2.445 1.00 0.00 C ATOM 154 O GLU A 14 5.020 -0.739 1.599 1.00 0.00 O ATOM 155 CB GLU A 14 6.439 -3.098 2.166 1.00 0.00 C ATOM 156 CG GLU A 14 7.366 -2.788 3.330 1.00 0.00 C ATOM 157 CD GLU A 14 8.820 -3.077 3.011 1.00 0.00 C ATOM 158 OE1 GLU A 14 9.215 -2.907 1.838 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.562 -3.474 3.933 1.00 0.00 O ATOM 0 H GLU A 14 4.119 -3.429 0.646 1.00 0.00 H new ATOM 0 HA GLU A 14 4.791 -3.323 3.526 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.631 -4.114 1.820 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.674 -2.430 1.337 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.260 -1.738 3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.064 -3.376 4.197 1.00 0.00 H new ATOM 166 N CYS A 15 3.646 -1.097 3.344 1.00 0.00 N ATOM 167 CA CYS A 15 3.164 0.279 3.389 1.00 0.00 C ATOM 168 C CYS A 15 4.317 1.264 3.217 1.00 0.00 C ATOM 169 O CYS A 15 5.419 1.042 3.720 1.00 0.00 O ATOM 170 CB CYS A 15 2.443 0.546 4.711 1.00 0.00 C ATOM 171 SG CYS A 15 1.932 2.279 4.942 1.00 0.00 S ATOM 0 H CYS A 15 3.240 -1.709 4.052 1.00 0.00 H new ATOM 0 HA CYS A 15 2.463 0.420 2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.561 -0.092 4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.097 0.258 5.534 1.00 0.00 H new ATOM 0 HG CYS A 15 0.640 2.336 5.076 1.00 0.00 H new ATOM 176 N CYS A 16 4.055 2.354 2.504 1.00 0.00 N ATOM 177 CA CYS A 16 5.068 3.375 2.265 1.00 0.00 C ATOM 178 C CYS A 16 4.862 4.573 3.187 1.00 0.00 C ATOM 179 O CYS A 16 5.815 5.262 3.548 1.00 0.00 O ATOM 180 CB CYS A 16 5.030 3.829 0.804 1.00 0.00 C ATOM 181 SG CYS A 16 6.005 5.330 0.467 1.00 0.00 S ATOM 0 H CYS A 16 3.148 2.553 2.081 1.00 0.00 H new ATOM 0 HA CYS A 16 6.044 2.939 2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.399 3.020 0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.994 4.010 0.518 1.00 0.00 H new ATOM 0 HG CYS A 16 6.442 5.824 1.587 1.00 0.00 H new ATOM 186 N GLU A 17 3.610 4.814 3.563 1.00 0.00 N ATOM 187 CA GLU A 17 3.279 5.929 4.443 1.00 0.00 C ATOM 188 C GLU A 17 4.108 5.878 5.722 1.00 0.00 C ATOM 189 O GLU A 17 4.848 6.811 6.034 1.00 0.00 O ATOM 190 CB GLU A 17 1.788 5.911 4.787 1.00 0.00 C ATOM 191 CG GLU A 17 0.903 6.477 3.689 1.00 0.00 C ATOM 192 CD GLU A 17 1.324 7.868 3.258 1.00 0.00 C ATOM 193 OE1 GLU A 17 1.736 8.660 4.132 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.242 8.166 2.048 1.00 0.00 O ATOM 0 H GLU A 17 2.809 4.253 3.273 1.00 0.00 H new ATOM 0 HA GLU A 17 3.512 6.855 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.484 4.885 4.994 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.628 6.482 5.702 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.929 5.810 2.827 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.129 6.506 4.038 1.00 0.00 H new ATOM 201 N CYS A 18 3.978 4.781 6.461 1.00 0.00 N ATOM 202 CA CYS A 18 4.714 4.606 7.707 1.00 0.00 C ATOM 203 C CYS A 18 5.863 3.618 7.527 1.00 0.00 C ATOM 204 O CYS A 18 6.983 3.864 7.973 1.00 0.00 O ATOM 205 CB CYS A 18 3.776 4.117 8.813 1.00 0.00 C ATOM 206 SG CYS A 18 2.985 2.514 8.463 1.00 0.00 S ATOM 0 H CYS A 18 3.369 4.000 6.218 1.00 0.00 H new ATOM 0 HA CYS A 18 5.130 5.572 7.992 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.339 4.037 9.743 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.000 4.865 8.974 1.00 0.00 H new ATOM 0 HG CYS A 18 2.627 2.470 7.214 1.00 0.00 H new ATOM 211 N GLY A 19 5.576 2.498 6.869 1.00 0.00 N ATOM 212 CA GLY A 19 6.595 1.490 6.641 1.00 0.00 C ATOM 213 C GLY A 19 6.280 0.180 7.335 1.00 0.00 C ATOM 214 O GLY A 19 7.181 -0.521 7.795 1.00 0.00 O ATOM 0 H GLY A 19 4.656 2.271 6.490 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.695 1.315 5.570 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.556 1.863 6.995 1.00 0.00 H new ATOM 218 N LYS A 20 4.995 -0.152 7.413 1.00 0.00 N ATOM 219 CA LYS A 20 4.562 -1.387 8.055 1.00 0.00 C ATOM 220 C LYS A 20 4.338 -2.488 7.024 1.00 0.00 C ATOM 221 O LYS A 20 3.870 -2.228 5.915 1.00 0.00 O ATOM 222 CB LYS A 20 3.275 -1.148 8.849 1.00 0.00 C ATOM 223 CG LYS A 20 3.132 -2.052 10.061 1.00 0.00 C ATOM 224 CD LYS A 20 1.885 -1.717 10.863 1.00 0.00 C ATOM 225 CE LYS A 20 1.946 -2.310 12.262 1.00 0.00 C ATOM 226 NZ LYS A 20 2.896 -1.568 13.138 1.00 0.00 N ATOM 0 H LYS A 20 4.236 0.418 7.039 1.00 0.00 H new ATOM 0 HA LYS A 20 5.349 -1.708 8.737 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.247 -0.109 9.176 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.419 -1.298 8.191 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.089 -3.092 9.737 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.012 -1.952 10.696 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.774 -0.635 10.930 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.005 -2.096 10.344 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.951 -2.292 12.708 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.249 -3.355 12.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.763 -1.866 14.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.872 -1.773 12.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.717 -0.547 13.057 1.00 0.00 H new ATOM 240 N VAL A 21 4.674 -3.719 7.396 1.00 0.00 N ATOM 241 CA VAL A 21 4.507 -4.860 6.504 1.00 0.00 C ATOM 242 C VAL A 21 3.277 -5.678 6.882 1.00 0.00 C ATOM 243 O VAL A 21 2.717 -5.512 7.966 1.00 0.00 O ATOM 244 CB VAL A 21 5.746 -5.776 6.526 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.683 -6.787 5.391 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.020 -4.949 6.444 1.00 0.00 C ATOM 0 H VAL A 21 5.064 -3.952 8.309 1.00 0.00 H new ATOM 0 HA VAL A 21 4.378 -4.459 5.499 1.00 0.00 H new ATOM 0 HB VAL A 21 5.755 -6.324 7.468 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.566 -7.425 5.423 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.788 -7.400 5.499 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.649 -6.261 4.437 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.885 -5.611 6.461 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.021 -4.374 5.518 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.067 -4.269 7.294 1.00 0.00 H new ATOM 256 N PHE A 22 2.862 -6.563 5.981 1.00 0.00 N ATOM 257 CA PHE A 22 1.698 -7.407 6.220 1.00 0.00 C ATOM 258 C PHE A 22 1.815 -8.724 5.457 1.00 0.00 C ATOM 259 O PHE A 22 2.713 -8.898 4.633 1.00 0.00 O ATOM 260 CB PHE A 22 0.418 -6.677 5.806 1.00 0.00 C ATOM 261 CG PHE A 22 0.174 -5.412 6.578 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.830 -4.240 6.238 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.712 -5.395 7.643 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.607 -3.075 6.947 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.939 -4.233 8.356 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.279 -3.071 8.006 1.00 0.00 C ATOM 0 H PHE A 22 3.315 -6.714 5.079 1.00 0.00 H new ATOM 0 HA PHE A 22 1.654 -7.628 7.287 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.472 -6.440 4.743 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.432 -7.346 5.941 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.523 -4.237 5.410 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.231 -6.301 7.919 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.125 -2.168 6.673 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.631 -4.233 9.185 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.456 -2.161 8.560 1.00 0.00 H new ATOM 276 N SER A 23 0.901 -9.647 5.737 1.00 0.00 N ATOM 277 CA SER A 23 0.904 -10.949 5.081 1.00 0.00 C ATOM 278 C SER A 23 -0.062 -10.965 3.900 1.00 0.00 C ATOM 279 O SER A 23 0.266 -11.459 2.822 1.00 0.00 O ATOM 280 CB SER A 23 0.526 -12.047 6.078 1.00 0.00 C ATOM 281 OG SER A 23 0.995 -13.312 5.645 1.00 0.00 O ATOM 0 H SER A 23 0.149 -9.517 6.414 1.00 0.00 H new ATOM 0 HA SER A 23 1.911 -11.137 4.707 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.947 -11.815 7.056 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.557 -12.078 6.196 1.00 0.00 H new ATOM 0 HG SER A 23 0.742 -13.996 6.300 1.00 0.00 H new ATOM 287 N ARG A 24 -1.256 -10.420 4.113 1.00 0.00 N ATOM 288 CA ARG A 24 -2.271 -10.372 3.068 1.00 0.00 C ATOM 289 C ARG A 24 -2.725 -8.937 2.817 1.00 0.00 C ATOM 290 O ARG A 24 -2.997 -8.186 3.754 1.00 0.00 O ATOM 291 CB ARG A 24 -3.472 -11.237 3.454 1.00 0.00 C ATOM 292 CG ARG A 24 -3.112 -12.687 3.736 1.00 0.00 C ATOM 293 CD ARG A 24 -4.333 -13.494 4.149 1.00 0.00 C ATOM 294 NE ARG A 24 -4.073 -14.931 4.126 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.924 -15.633 3.008 1.00 0.00 C ATOM 296 NH1 ARG A 24 -4.009 -15.033 1.829 1.00 0.00 N ATOM 297 NH2 ARG A 24 -3.690 -16.937 3.069 1.00 0.00 N ATOM 0 H ARG A 24 -1.543 -10.006 5.000 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.830 -10.762 2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.947 -10.811 4.338 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.207 -11.204 2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.664 -13.131 2.847 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.362 -12.730 4.526 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.641 -13.197 5.152 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.162 -13.265 3.480 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.002 -15.422 5.017 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.189 -14.030 1.779 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.894 -15.574 0.972 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.624 -17.402 3.975 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.576 -17.475 2.210 1.00 0.00 H new ATOM 311 N LYS A 25 -2.803 -8.561 1.545 1.00 0.00 N ATOM 312 CA LYS A 25 -3.224 -7.216 1.168 1.00 0.00 C ATOM 313 C LYS A 25 -4.381 -6.744 2.043 1.00 0.00 C ATOM 314 O LYS A 25 -4.375 -5.617 2.540 1.00 0.00 O ATOM 315 CB LYS A 25 -3.637 -7.183 -0.305 1.00 0.00 C ATOM 316 CG LYS A 25 -3.830 -5.779 -0.851 1.00 0.00 C ATOM 317 CD LYS A 25 -4.035 -5.790 -2.357 1.00 0.00 C ATOM 318 CE LYS A 25 -4.026 -4.381 -2.930 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.386 -3.774 -2.933 1.00 0.00 N ATOM 0 H LYS A 25 -2.580 -9.169 0.757 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.380 -6.542 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.878 -7.693 -0.898 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.565 -7.742 -0.426 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.691 -5.315 -0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.960 -5.169 -0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.249 -6.381 -2.828 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.983 -6.274 -2.593 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.351 -3.756 -2.346 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.637 -4.406 -3.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.337 -2.814 -3.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.025 -4.356 -3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.747 -3.727 -1.959 1.00 0.00 H new ATOM 333 N ASP A 26 -5.370 -7.611 2.227 1.00 0.00 N ATOM 334 CA ASP A 26 -6.532 -7.283 3.044 1.00 0.00 C ATOM 335 C ASP A 26 -6.113 -6.561 4.321 1.00 0.00 C ATOM 336 O ASP A 26 -6.561 -5.448 4.592 1.00 0.00 O ATOM 337 CB ASP A 26 -7.312 -8.551 3.393 1.00 0.00 C ATOM 338 CG ASP A 26 -7.487 -9.469 2.199 1.00 0.00 C ATOM 339 OD1 ASP A 26 -7.962 -8.992 1.147 1.00 0.00 O ATOM 340 OD2 ASP A 26 -7.149 -10.666 2.317 1.00 0.00 O ATOM 0 H ASP A 26 -5.390 -8.547 1.821 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.174 -6.618 2.466 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.792 -9.087 4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.292 -8.276 3.783 1.00 0.00 H new ATOM 345 N GLN A 27 -5.251 -7.205 5.102 1.00 0.00 N ATOM 346 CA GLN A 27 -4.773 -6.625 6.352 1.00 0.00 C ATOM 347 C GLN A 27 -4.164 -5.246 6.114 1.00 0.00 C ATOM 348 O GLN A 27 -4.264 -4.358 6.961 1.00 0.00 O ATOM 349 CB GLN A 27 -3.740 -7.546 7.004 1.00 0.00 C ATOM 350 CG GLN A 27 -4.250 -8.957 7.246 1.00 0.00 C ATOM 351 CD GLN A 27 -5.647 -8.980 7.836 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.857 -8.573 8.979 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.611 -9.457 7.057 1.00 0.00 N ATOM 0 H GLN A 27 -4.870 -8.127 4.892 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.626 -6.515 7.022 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.855 -7.592 6.369 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.428 -7.113 7.955 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.248 -9.506 6.304 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.567 -9.476 7.919 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.392 -9.784 6.116 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.571 -9.497 7.400 1.00 0.00 H new ATOM 362 N LEU A 28 -3.534 -5.075 4.958 1.00 0.00 N ATOM 363 CA LEU A 28 -2.908 -3.804 4.608 1.00 0.00 C ATOM 364 C LEU A 28 -3.962 -2.734 4.341 1.00 0.00 C ATOM 365 O LEU A 28 -3.909 -1.642 4.905 1.00 0.00 O ATOM 366 CB LEU A 28 -2.014 -3.975 3.379 1.00 0.00 C ATOM 367 CG LEU A 28 -1.204 -2.746 2.963 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.150 -2.740 3.655 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.032 -2.707 1.451 1.00 0.00 C ATOM 0 H LEU A 28 -3.443 -5.800 4.246 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.297 -3.483 5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.321 -4.795 3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.639 -4.275 2.538 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.750 -1.854 3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.712 -1.858 3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.006 -2.720 4.735 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.703 -3.638 3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.453 -1.826 1.173 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.508 -3.604 1.121 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.011 -2.663 0.974 1.00 0.00 H new ATOM 381 N VAL A 29 -4.919 -3.056 3.477 1.00 0.00 N ATOM 382 CA VAL A 29 -5.987 -2.124 3.136 1.00 0.00 C ATOM 383 C VAL A 29 -6.552 -1.456 4.385 1.00 0.00 C ATOM 384 O VAL A 29 -6.656 -0.232 4.453 1.00 0.00 O ATOM 385 CB VAL A 29 -7.130 -2.831 2.384 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.253 -1.852 2.077 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.609 -3.475 1.108 1.00 0.00 C ATOM 0 H VAL A 29 -4.977 -3.956 3.000 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.550 -1.365 2.487 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.531 -3.617 3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.052 -2.369 1.545 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.643 -1.442 3.009 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.870 -1.042 1.457 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.430 -3.970 0.589 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.181 -2.708 0.462 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.842 -4.209 1.357 1.00 0.00 H new ATOM 397 N SER A 30 -6.916 -2.270 5.371 1.00 0.00 N ATOM 398 CA SER A 30 -7.474 -1.758 6.618 1.00 0.00 C ATOM 399 C SER A 30 -6.517 -0.767 7.275 1.00 0.00 C ATOM 400 O SER A 30 -6.922 0.315 7.701 1.00 0.00 O ATOM 401 CB SER A 30 -7.772 -2.910 7.579 1.00 0.00 C ATOM 402 OG SER A 30 -8.072 -2.427 8.877 1.00 0.00 O ATOM 0 H SER A 30 -6.835 -3.286 5.331 1.00 0.00 H new ATOM 0 HA SER A 30 -8.404 -1.239 6.385 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.611 -3.494 7.202 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.913 -3.580 7.626 1.00 0.00 H new ATOM 0 HG SER A 30 -8.260 -3.183 9.472 1.00 0.00 H new ATOM 408 N HIS A 31 -5.245 -1.145 7.353 1.00 0.00 N ATOM 409 CA HIS A 31 -4.230 -0.291 7.957 1.00 0.00 C ATOM 410 C HIS A 31 -4.098 1.022 7.191 1.00 0.00 C ATOM 411 O HIS A 31 -4.279 2.101 7.755 1.00 0.00 O ATOM 412 CB HIS A 31 -2.882 -1.012 7.993 1.00 0.00 C ATOM 413 CG HIS A 31 -1.706 -0.083 8.003 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.367 0.689 9.094 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.788 0.193 7.048 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.292 1.401 8.809 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.080 1.118 7.573 1.00 0.00 N ATOM 0 H HIS A 31 -4.893 -2.037 7.005 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.540 -0.066 8.977 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.842 -1.646 8.879 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.808 -1.670 7.127 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.746 -0.235 6.057 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.200 2.096 9.473 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.882 1.521 7.088 1.00 0.00 H new ATOM 425 N GLN A 32 -3.781 0.921 5.904 1.00 0.00 N ATOM 426 CA GLN A 32 -3.624 2.101 5.062 1.00 0.00 C ATOM 427 C GLN A 32 -4.640 3.176 5.435 1.00 0.00 C ATOM 428 O GLN A 32 -4.387 4.369 5.271 1.00 0.00 O ATOM 429 CB GLN A 32 -3.780 1.726 3.588 1.00 0.00 C ATOM 430 CG GLN A 32 -2.666 0.831 3.067 1.00 0.00 C ATOM 431 CD GLN A 32 -2.906 0.369 1.643 1.00 0.00 C ATOM 432 OE1 GLN A 32 -4.049 0.216 1.212 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.826 0.146 0.903 1.00 0.00 N ATOM 0 H GLN A 32 -3.628 0.035 5.422 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.623 2.501 5.224 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.736 1.221 3.449 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.812 2.637 2.991 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.720 1.370 3.115 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.571 -0.039 3.716 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.897 0.286 1.301 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.925 -0.165 -0.063 1.00 0.00 H new ATOM 442 N LYS A 33 -5.792 2.744 5.938 1.00 0.00 N ATOM 443 CA LYS A 33 -6.848 3.668 6.336 1.00 0.00 C ATOM 444 C LYS A 33 -6.295 4.774 7.230 1.00 0.00 C ATOM 445 O LYS A 33 -6.541 5.957 6.997 1.00 0.00 O ATOM 446 CB LYS A 33 -7.963 2.917 7.067 1.00 0.00 C ATOM 447 CG LYS A 33 -8.664 1.881 6.205 1.00 0.00 C ATOM 448 CD LYS A 33 -9.796 2.499 5.401 1.00 0.00 C ATOM 449 CE LYS A 33 -9.295 3.077 4.086 1.00 0.00 C ATOM 450 NZ LYS A 33 -10.352 3.066 3.037 1.00 0.00 N ATOM 0 H LYS A 33 -6.018 1.759 6.080 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.256 4.124 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.543 2.424 7.944 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.699 3.636 7.427 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.944 1.422 5.528 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.058 1.086 6.838 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.556 1.744 5.202 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.273 3.285 5.987 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.952 4.099 4.246 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.435 2.503 3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.971 3.468 2.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.661 2.088 2.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.163 3.635 3.355 1.00 0.00 H new ATOM 464 N THR A 34 -5.544 4.380 8.254 1.00 0.00 N ATOM 465 CA THR A 34 -4.956 5.337 9.183 1.00 0.00 C ATOM 466 C THR A 34 -4.303 6.496 8.438 1.00 0.00 C ATOM 467 O THR A 34 -4.146 7.589 8.984 1.00 0.00 O ATOM 468 CB THR A 34 -3.906 4.668 10.089 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.482 5.583 11.107 1.00 0.00 O ATOM 470 CG2 THR A 34 -2.702 4.212 9.278 1.00 0.00 C ATOM 0 H THR A 34 -5.329 3.405 8.461 1.00 0.00 H new ATOM 0 HA THR A 34 -5.769 5.718 9.801 1.00 0.00 H new ATOM 0 HB THR A 34 -4.364 3.794 10.553 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.815 5.149 11.680 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.974 3.743 9.940 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.023 3.494 8.523 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.246 5.073 8.789 1.00 0.00 H new ATOM 478 N HIS A 35 -3.925 6.252 7.187 1.00 0.00 N ATOM 479 CA HIS A 35 -3.290 7.276 6.366 1.00 0.00 C ATOM 480 C HIS A 35 -4.307 7.940 5.442 1.00 0.00 C ATOM 481 O HIS A 35 -4.958 7.272 4.638 1.00 0.00 O ATOM 482 CB HIS A 35 -2.155 6.668 5.542 1.00 0.00 C ATOM 483 CG HIS A 35 -1.213 5.828 6.348 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.643 6.257 7.528 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.743 4.576 6.139 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.138 5.307 8.009 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.095 4.275 7.184 1.00 0.00 N ATOM 0 H HIS A 35 -4.048 5.354 6.720 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.879 8.036 7.031 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.582 6.058 4.745 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.594 7.471 5.063 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.983 3.933 5.305 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.714 5.364 8.921 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.602 3.398 7.304 1.00 0.00 H new