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 -9:sc= -0.522 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -1.2 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.09 K(o=-5.3,f=-7) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -1.25 K(o=-5.3,f=-7!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.282 K(o=-5.3,f=-6.4) USER MOD Single : A 14 LYS NZ :NH3+ -124:sc= 1.21 (180deg=-0.862) 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 :FLIP amide:sc= -0.0215 F(o=-1.2!,f=-0.021) USER MOD Single : A 33 LYS NZ :NH3+ 153:sc= -0.143 (180deg=-0.72) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.304 11.757 -4.089 1.00 0.00 N ATOM 139 CA PHE A 13 4.011 10.483 -4.155 1.00 0.00 C ATOM 140 C PHE A 13 3.411 9.477 -3.179 1.00 0.00 C ATOM 141 O PHE A 13 3.154 9.797 -2.018 1.00 0.00 O ATOM 142 CB PHE A 13 5.497 10.684 -3.850 1.00 0.00 C ATOM 143 CG PHE A 13 6.219 11.492 -4.890 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.465 10.965 -6.147 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.651 12.778 -4.610 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.131 11.706 -7.106 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.317 13.524 -5.565 1.00 0.00 C ATOM 148 CZ PHE A 13 7.556 12.987 -6.815 1.00 0.00 C ATOM 0 HA PHE A 13 3.905 10.089 -5.166 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.598 11.178 -2.883 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.977 9.709 -3.761 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.133 9.964 -6.381 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.466 13.203 -3.635 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.319 11.283 -8.082 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.650 14.525 -5.334 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.074 13.568 -7.563 1.00 0.00 H new ATOM 158 N LYS A 14 3.189 8.257 -3.657 1.00 0.00 N ATOM 159 CA LYS A 14 2.620 7.201 -2.828 1.00 0.00 C ATOM 160 C LYS A 14 3.133 5.832 -3.262 1.00 0.00 C ATOM 161 O LYS A 14 3.287 5.565 -4.455 1.00 0.00 O ATOM 162 CB LYS A 14 1.091 7.233 -2.905 1.00 0.00 C ATOM 163 CG LYS A 14 0.490 8.568 -2.503 1.00 0.00 C ATOM 164 CD LYS A 14 -1.000 8.620 -2.797 1.00 0.00 C ATOM 165 CE LYS A 14 -1.816 8.044 -1.650 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.022 6.577 -1.797 1.00 0.00 N ATOM 0 H LYS A 14 3.395 7.975 -4.615 1.00 0.00 H new ATOM 0 HA LYS A 14 2.930 7.375 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.782 6.997 -3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.687 6.453 -2.260 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.658 8.738 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.996 9.372 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.301 9.652 -2.976 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.211 8.064 -3.710 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.309 8.247 -0.706 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.784 8.544 -1.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.040 6.366 -1.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.616 6.258 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.553 6.080 -1.013 1.00 0.00 H new ATOM 180 N CYS A 15 3.394 4.967 -2.288 1.00 0.00 N ATOM 181 CA CYS A 15 3.889 3.625 -2.569 1.00 0.00 C ATOM 182 C CYS A 15 2.863 2.822 -3.364 1.00 0.00 C ATOM 183 O CYS A 15 1.682 2.787 -3.017 1.00 0.00 O ATOM 184 CB CYS A 15 4.222 2.898 -1.265 1.00 0.00 C ATOM 185 SG CYS A 15 5.023 1.279 -1.500 1.00 0.00 S ATOM 0 H CYS A 15 3.271 5.172 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 15 4.795 3.717 -3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.876 3.531 -0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.304 2.758 -0.695 1.00 0.00 H new ATOM 0 HG CYS A 15 4.990 0.957 -2.759 1.00 0.00 H new ATOM 190 N VAL A 16 3.322 2.178 -4.432 1.00 0.00 N ATOM 191 CA VAL A 16 2.446 1.374 -5.276 1.00 0.00 C ATOM 192 C VAL A 16 2.178 0.011 -4.649 1.00 0.00 C ATOM 193 O VAL A 16 1.614 -0.876 -5.288 1.00 0.00 O ATOM 194 CB VAL A 16 3.048 1.172 -6.679 1.00 0.00 C ATOM 195 CG1 VAL A 16 4.258 0.252 -6.613 1.00 0.00 C ATOM 196 CG2 VAL A 16 2.000 0.621 -7.634 1.00 0.00 C ATOM 0 H VAL A 16 4.296 2.197 -4.734 1.00 0.00 H new ATOM 0 HA VAL A 16 1.507 1.920 -5.367 1.00 0.00 H new ATOM 0 HB VAL A 16 3.378 2.140 -7.057 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.670 0.121 -7.613 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.015 0.692 -5.964 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.957 -0.717 -6.215 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.443 0.484 -8.621 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.638 -0.338 -7.263 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.167 1.321 -7.704 1.00 0.00 H new ATOM 206 N GLU A 17 2.586 -0.147 -3.393 1.00 0.00 N ATOM 207 CA GLU A 17 2.389 -1.404 -2.680 1.00 0.00 C ATOM 208 C GLU A 17 1.430 -1.219 -1.508 1.00 0.00 C ATOM 209 O GLU A 17 0.587 -2.077 -1.239 1.00 0.00 O ATOM 210 CB GLU A 17 3.729 -1.944 -2.176 1.00 0.00 C ATOM 211 CG GLU A 17 4.731 -2.218 -3.285 1.00 0.00 C ATOM 212 CD GLU A 17 4.365 -3.433 -4.115 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.720 -4.352 -3.568 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.724 -3.465 -5.311 1.00 0.00 O ATOM 0 H GLU A 17 3.054 0.578 -2.849 1.00 0.00 H new ATOM 0 HA GLU A 17 1.953 -2.123 -3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.160 -1.227 -1.477 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.554 -2.865 -1.620 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.796 -1.345 -3.935 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.719 -2.365 -2.849 1.00 0.00 H new ATOM 221 N CYS A 18 1.563 -0.095 -0.812 1.00 0.00 N ATOM 222 CA CYS A 18 0.711 0.203 0.332 1.00 0.00 C ATOM 223 C CYS A 18 -0.043 1.514 0.122 1.00 0.00 C ATOM 224 O CYS A 18 -1.137 1.705 0.652 1.00 0.00 O ATOM 225 CB CYS A 18 1.546 0.282 1.611 1.00 0.00 C ATOM 226 SG CYS A 18 2.910 1.487 1.535 1.00 0.00 S ATOM 0 H CYS A 18 2.254 0.625 -1.021 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.016 -0.603 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.892 0.541 2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.958 -0.704 1.825 1.00 0.00 H new ATOM 0 HG CYS A 18 3.677 1.211 0.522 1.00 0.00 H new ATOM 231 N GLY A 19 0.551 2.413 -0.656 1.00 0.00 N ATOM 232 CA GLY A 19 -0.077 3.694 -0.923 1.00 0.00 C ATOM 233 C GLY A 19 0.368 4.771 0.045 1.00 0.00 C ATOM 234 O GLY A 19 -0.339 5.756 0.258 1.00 0.00 O ATOM 0 H GLY A 19 1.456 2.277 -1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.158 4.005 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.160 3.583 -0.866 1.00 0.00 H new ATOM 238 N LYS A 20 1.543 4.585 0.636 1.00 0.00 N ATOM 239 CA LYS A 20 2.083 5.548 1.588 1.00 0.00 C ATOM 240 C LYS A 20 2.062 6.958 1.007 1.00 0.00 C ATOM 241 O LYS A 20 1.562 7.178 -0.096 1.00 0.00 O ATOM 242 CB LYS A 20 3.514 5.166 1.975 1.00 0.00 C ATOM 243 CG LYS A 20 3.806 5.329 3.457 1.00 0.00 C ATOM 244 CD LYS A 20 5.290 5.187 3.751 1.00 0.00 C ATOM 245 CE LYS A 20 5.533 4.694 5.169 1.00 0.00 C ATOM 246 NZ LYS A 20 5.666 5.821 6.133 1.00 0.00 N ATOM 0 H LYS A 20 2.140 3.775 0.472 1.00 0.00 H new ATOM 0 HA LYS A 20 1.455 5.532 2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.695 4.130 1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.212 5.780 1.406 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.460 6.307 3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.249 4.582 4.023 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.738 4.491 3.041 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.784 6.148 3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.709 4.049 5.475 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.438 4.087 5.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.831 5.443 7.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.468 6.422 5.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.793 6.385 6.130 1.00 0.00 H new ATOM 260 N GLY A 21 2.609 7.911 1.756 1.00 0.00 N ATOM 261 CA GLY A 21 2.643 9.287 1.298 1.00 0.00 C ATOM 262 C GLY A 21 4.016 9.913 1.444 1.00 0.00 C ATOM 263 O GLY A 21 4.541 10.023 2.552 1.00 0.00 O ATOM 0 H GLY A 21 3.029 7.754 2.672 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.339 9.326 0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.918 9.873 1.863 1.00 0.00 H new ATOM 267 N PHE A 22 4.600 10.323 0.323 1.00 0.00 N ATOM 268 CA PHE A 22 5.921 10.939 0.330 1.00 0.00 C ATOM 269 C PHE A 22 5.869 12.347 -0.256 1.00 0.00 C ATOM 270 O PHE A 22 4.813 12.814 -0.683 1.00 0.00 O ATOM 271 CB PHE A 22 6.911 10.082 -0.461 1.00 0.00 C ATOM 272 CG PHE A 22 6.924 8.640 -0.042 1.00 0.00 C ATOM 273 CD1 PHE A 22 5.910 7.781 -0.435 1.00 0.00 C ATOM 274 CD2 PHE A 22 7.950 8.143 0.746 1.00 0.00 C ATOM 275 CE1 PHE A 22 5.919 6.453 -0.051 1.00 0.00 C ATOM 276 CE2 PHE A 22 7.965 6.816 1.133 1.00 0.00 C ATOM 277 CZ PHE A 22 6.947 5.970 0.735 1.00 0.00 C ATOM 0 H PHE A 22 4.179 10.240 -0.602 1.00 0.00 H new ATOM 0 HA PHE A 22 6.256 11.008 1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.665 10.142 -1.521 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.913 10.495 -0.343 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.103 8.154 -1.049 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.747 8.800 1.061 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.123 5.794 -0.365 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.771 6.441 1.746 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.955 4.933 1.038 1.00 0.00 H new ATOM 287 N SER A 23 7.016 13.018 -0.271 1.00 0.00 N ATOM 288 CA SER A 23 7.101 14.375 -0.800 1.00 0.00 C ATOM 289 C SER A 23 8.132 14.457 -1.922 1.00 0.00 C ATOM 290 O SER A 23 8.132 15.401 -2.712 1.00 0.00 O ATOM 291 CB SER A 23 7.465 15.358 0.314 1.00 0.00 C ATOM 292 OG SER A 23 7.062 16.675 -0.016 1.00 0.00 O ATOM 0 H SER A 23 7.899 12.645 0.077 1.00 0.00 H new ATOM 0 HA SER A 23 6.125 14.642 -1.206 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.988 15.051 1.245 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.541 15.336 0.485 1.00 0.00 H new ATOM 0 HG SER A 23 7.305 17.284 0.713 1.00 0.00 H new ATOM 298 N ARG A 24 9.009 13.460 -1.985 1.00 0.00 N ATOM 299 CA ARG A 24 10.046 13.419 -3.009 1.00 0.00 C ATOM 300 C ARG A 24 10.100 12.046 -3.673 1.00 0.00 C ATOM 301 O ARG A 24 9.708 11.042 -3.079 1.00 0.00 O ATOM 302 CB ARG A 24 11.408 13.756 -2.399 1.00 0.00 C ATOM 303 CG ARG A 24 12.581 13.412 -3.302 1.00 0.00 C ATOM 304 CD ARG A 24 13.909 13.608 -2.588 1.00 0.00 C ATOM 305 NE ARG A 24 14.133 12.596 -1.560 1.00 0.00 N ATOM 306 CZ ARG A 24 15.241 12.521 -0.831 1.00 0.00 C ATOM 307 NH1 ARG A 24 16.220 13.396 -1.015 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.370 11.571 0.086 1.00 0.00 N ATOM 0 H ARG A 24 9.022 12.670 -1.339 1.00 0.00 H new ATOM 0 HA ARG A 24 9.802 14.162 -3.768 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.439 14.820 -2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.517 13.220 -1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.495 12.378 -3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.550 14.037 -4.194 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.720 13.572 -3.315 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.933 14.598 -2.133 1.00 0.00 H new ATOM 0 HE ARG A 24 13.398 11.909 -1.392 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.123 14.129 -1.718 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.070 13.336 -0.454 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.618 10.897 0.232 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.221 11.514 0.645 1.00 0.00 H new ATOM 322 N ARG A 25 10.587 12.011 -4.910 1.00 0.00 N ATOM 323 CA ARG A 25 10.690 10.763 -5.655 1.00 0.00 C ATOM 324 C ARG A 25 11.531 9.743 -4.893 1.00 0.00 C ATOM 325 O ARG A 25 11.049 8.666 -4.540 1.00 0.00 O ATOM 326 CB ARG A 25 11.303 11.017 -7.034 1.00 0.00 C ATOM 327 CG ARG A 25 10.277 11.353 -8.104 1.00 0.00 C ATOM 328 CD ARG A 25 10.866 12.256 -9.176 1.00 0.00 C ATOM 329 NE ARG A 25 9.870 12.649 -10.169 1.00 0.00 N ATOM 330 CZ ARG A 25 9.479 11.864 -11.167 1.00 0.00 C ATOM 331 NH1 ARG A 25 9.996 10.650 -11.303 1.00 0.00 N ATOM 332 NH2 ARG A 25 8.567 12.292 -12.031 1.00 0.00 N ATOM 0 H ARG A 25 10.916 12.833 -5.416 1.00 0.00 H new ATOM 0 HA ARG A 25 9.685 10.359 -5.780 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.019 11.836 -6.959 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.861 10.133 -7.343 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.912 10.433 -8.561 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.418 11.843 -7.645 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.284 13.148 -8.709 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.689 11.741 -9.672 1.00 0.00 H new ATOM 0 HE ARG A 25 9.452 13.576 -10.092 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.696 10.317 -10.640 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.694 10.050 -12.070 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.166 13.224 -11.929 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.267 11.689 -12.797 1.00 0.00 H new ATOM 346 N SER A 26 12.790 10.089 -4.644 1.00 0.00 N ATOM 347 CA SER A 26 13.699 9.201 -3.928 1.00 0.00 C ATOM 348 C SER A 26 13.063 8.702 -2.633 1.00 0.00 C ATOM 349 O SER A 26 13.180 7.528 -2.284 1.00 0.00 O ATOM 350 CB SER A 26 15.012 9.923 -3.619 1.00 0.00 C ATOM 351 OG SER A 26 16.086 9.005 -3.516 1.00 0.00 O ATOM 0 H SER A 26 13.204 10.977 -4.927 1.00 0.00 H new ATOM 0 HA SER A 26 13.906 8.342 -4.566 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.224 10.650 -4.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.914 10.479 -2.687 1.00 0.00 H new ATOM 0 HG SER A 26 16.914 9.491 -3.320 1.00 0.00 H new ATOM 357 N ALA A 27 12.390 9.604 -1.926 1.00 0.00 N ATOM 358 CA ALA A 27 11.734 9.256 -0.672 1.00 0.00 C ATOM 359 C ALA A 27 10.781 8.080 -0.858 1.00 0.00 C ATOM 360 O ALA A 27 10.613 7.255 0.041 1.00 0.00 O ATOM 361 CB ALA A 27 10.988 10.459 -0.115 1.00 0.00 C ATOM 0 H ALA A 27 12.285 10.581 -2.200 1.00 0.00 H new ATOM 0 HA ALA A 27 12.503 8.957 0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.503 10.185 0.822 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.691 11.272 0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.234 10.784 -0.832 1.00 0.00 H new ATOM 367 N LEU A 28 10.159 8.010 -2.030 1.00 0.00 N ATOM 368 CA LEU A 28 9.221 6.934 -2.334 1.00 0.00 C ATOM 369 C LEU A 28 9.943 5.739 -2.948 1.00 0.00 C ATOM 370 O LEU A 28 9.508 4.598 -2.803 1.00 0.00 O ATOM 371 CB LEU A 28 8.135 7.433 -3.289 1.00 0.00 C ATOM 372 CG LEU A 28 7.439 6.364 -4.132 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.554 5.488 -3.258 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.624 7.008 -5.243 1.00 0.00 C ATOM 0 H LEU A 28 10.287 8.684 -2.785 1.00 0.00 H new ATOM 0 HA LEU A 28 8.758 6.615 -1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.378 7.956 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.580 8.165 -3.963 1.00 0.00 H new ATOM 0 HG LEU A 28 8.203 5.734 -4.588 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.067 4.733 -3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.163 4.998 -2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.797 6.104 -2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.136 6.232 -5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.869 7.662 -4.808 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.283 7.592 -5.886 1.00 0.00 H new ATOM 386 N ASN A 29 11.050 6.010 -3.631 1.00 0.00 N ATOM 387 CA ASN A 29 11.835 4.957 -4.265 1.00 0.00 C ATOM 388 C ASN A 29 12.586 4.135 -3.222 1.00 0.00 C ATOM 389 O ASN A 29 12.790 2.933 -3.392 1.00 0.00 O ATOM 390 CB ASN A 29 12.824 5.560 -5.264 1.00 0.00 C ATOM 391 CG ASN A 29 12.160 5.952 -6.570 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.910 7.245 -6.742 1.00 0.00 O flip ATOM 393 ND2 ASN A 29 11.875 5.102 -7.414 1.00 0.00 N flip ATOM 0 H ASN A 29 11.424 6.950 -3.760 1.00 0.00 H new ATOM 0 HA ASN A 29 11.149 4.297 -4.796 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.294 6.438 -4.821 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.618 4.840 -5.465 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.086 4.119 -7.239 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.428 5.381 -8.288 1.00 0.00 H new ATOM 400 N VAL A 30 12.995 4.792 -2.141 1.00 0.00 N ATOM 401 CA VAL A 30 13.722 4.123 -1.069 1.00 0.00 C ATOM 402 C VAL A 30 12.802 3.207 -0.270 1.00 0.00 C ATOM 403 O VAL A 30 13.200 2.116 0.142 1.00 0.00 O ATOM 404 CB VAL A 30 14.372 5.140 -0.112 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.369 6.208 0.296 1.00 0.00 C ATOM 406 CG2 VAL A 30 14.938 4.434 1.111 1.00 0.00 C ATOM 0 H VAL A 30 12.835 5.787 -1.985 1.00 0.00 H new ATOM 0 HA VAL A 30 14.504 3.527 -1.540 1.00 0.00 H new ATOM 0 HB VAL A 30 15.194 5.629 -0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.847 6.917 0.972 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.016 6.734 -0.591 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.524 5.740 0.800 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.393 5.168 1.776 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.135 3.917 1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.691 3.711 0.798 1.00 0.00 H new ATOM 416 N HIS A 31 11.570 3.656 -0.054 1.00 0.00 N ATOM 417 CA HIS A 31 10.592 2.875 0.695 1.00 0.00 C ATOM 418 C HIS A 31 10.089 1.695 -0.132 1.00 0.00 C ATOM 419 O HIS A 31 9.517 0.747 0.405 1.00 0.00 O ATOM 420 CB HIS A 31 9.415 3.758 1.113 1.00 0.00 C ATOM 421 CG HIS A 31 8.232 2.984 1.608 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.036 2.679 2.939 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.179 2.454 0.943 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.914 1.994 3.070 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.375 1.844 1.874 1.00 0.00 N ATOM 0 H HIS A 31 11.225 4.556 -0.387 1.00 0.00 H new ATOM 0 HA HIS A 31 11.081 2.487 1.588 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.744 4.442 1.895 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.110 4.369 0.263 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.004 2.502 -0.122 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.507 1.620 3.998 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.503 1.354 1.674 1.00 0.00 H new ATOM 433 N HIS A 32 10.307 1.762 -1.442 1.00 0.00 N ATOM 434 CA HIS A 32 9.876 0.699 -2.343 1.00 0.00 C ATOM 435 C HIS A 32 10.680 -0.576 -2.104 1.00 0.00 C ATOM 436 O HIS A 32 10.141 -1.682 -2.158 1.00 0.00 O ATOM 437 CB HIS A 32 10.025 1.144 -3.798 1.00 0.00 C ATOM 438 CG HIS A 32 8.812 1.835 -4.341 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.854 2.694 -5.418 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.517 1.789 -3.948 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.638 3.148 -5.665 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.808 2.613 -4.787 1.00 0.00 N ATOM 0 H HIS A 32 10.779 2.540 -1.902 1.00 0.00 H new ATOM 0 HA HIS A 32 8.826 0.488 -2.140 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.881 1.814 -3.878 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.243 0.272 -4.415 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.693 2.941 -5.943 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.116 1.212 -3.128 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.368 3.839 -6.450 1.00 0.00 H new ATOM 450 N LYS A 33 11.972 -0.414 -1.839 1.00 0.00 N ATOM 451 CA LYS A 33 12.850 -1.550 -1.591 1.00 0.00 C ATOM 452 C LYS A 33 12.384 -2.343 -0.374 1.00 0.00 C ATOM 453 O LYS A 33 12.833 -3.467 -0.143 1.00 0.00 O ATOM 454 CB LYS A 33 14.289 -1.073 -1.380 1.00 0.00 C ATOM 455 CG LYS A 33 15.010 -0.725 -2.671 1.00 0.00 C ATOM 456 CD LYS A 33 14.882 0.753 -3.001 1.00 0.00 C ATOM 457 CE LYS A 33 16.038 1.554 -2.421 1.00 0.00 C ATOM 458 NZ LYS A 33 17.345 1.145 -3.005 1.00 0.00 N ATOM 0 H LYS A 33 12.434 0.494 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 33 12.813 -2.202 -2.464 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.281 -0.198 -0.731 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.848 -1.851 -0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.064 -0.989 -2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.600 -1.318 -3.489 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.853 0.885 -4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 33 13.940 1.135 -2.608 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.874 2.615 -2.607 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.066 1.420 -1.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.008 1.945 -2.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.733 0.347 -2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.208 0.856 -3.995 1.00 0.00 H new ATOM 472 N LEU A 34 11.479 -1.753 0.400 1.00 0.00 N ATOM 473 CA LEU A 34 10.950 -2.406 1.592 1.00 0.00 C ATOM 474 C LEU A 34 9.832 -3.378 1.230 1.00 0.00 C ATOM 475 O LEU A 34 9.352 -4.132 2.077 1.00 0.00 O ATOM 476 CB LEU A 34 10.432 -1.361 2.582 1.00 0.00 C ATOM 477 CG LEU A 34 11.465 -0.360 3.103 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.784 0.748 3.891 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.506 -1.065 3.960 1.00 0.00 C ATOM 0 H LEU A 34 11.097 -0.824 0.223 1.00 0.00 H new ATOM 0 HA LEU A 34 11.759 -2.969 2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.626 -0.805 2.104 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.998 -1.882 3.435 1.00 0.00 H new ATOM 0 HG LEU A 34 11.971 0.089 2.248 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.534 1.451 4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.078 1.272 3.247 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.251 0.317 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.233 -0.338 4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.016 -1.542 4.809 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.016 -1.822 3.364 1.00 0.00 H new ATOM 491 N HIS A 35 9.422 -3.357 -0.034 1.00 0.00 N ATOM 492 CA HIS A 35 8.362 -4.239 -0.509 1.00 0.00 C ATOM 493 C HIS A 35 8.916 -5.284 -1.472 1.00 0.00 C ATOM 494 O HIS A 35 8.493 -6.441 -1.461 1.00 0.00 O ATOM 495 CB HIS A 35 7.264 -3.426 -1.197 1.00 0.00 C ATOM 496 CG HIS A 35 6.375 -2.691 -0.241 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.309 -3.284 0.402 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.400 -1.405 0.180 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.716 -2.393 1.177 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.358 -1.245 1.060 1.00 0.00 N ATOM 0 H HIS A 35 9.808 -2.739 -0.748 1.00 0.00 H new ATOM 0 HA HIS A 35 7.937 -4.754 0.353 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.726 -2.709 -1.876 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.655 -4.095 -1.806 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.023 -4.257 0.296 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.107 -0.646 -0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.853 -2.573 1.800 1.00 0.00 H new