USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 459 CYS SG : rot -167:sc= -0.028 USER MOD Set 1.2: A 462 CYS SG : rot -36:sc= 0.844 USER MOD Set 1.3: A 464 LYS NZ :NH3+ -125:sc= 0.503 (180deg=-0.0161) USER MOD Set 1.4: A 475 HIS : no HD1:sc= -0.238 K(o=1.1,f=-3.5!) USER MOD Set 2.1: A 457 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 469 ASN : amide:sc= -1.54 K(o=-1.5,f=-3.3!) USER MOD Single : A 458 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 460 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 470 SER OG : rot 180:sc= 0 USER MOD Single : A 471 HIS : no HD1:sc= -0.0468 X(o=-0.047,f=-0.0077) USER MOD Single : A 476 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.174 -5.063 -3.254 1.00 0.00 N ATOM 125 CA PRO A 456 -12.561 -4.038 -2.404 1.00 0.00 C ATOM 126 C PRO A 456 -11.037 -4.106 -2.422 1.00 0.00 C ATOM 127 O PRO A 456 -10.443 -5.052 -1.905 1.00 0.00 O ATOM 128 CB PRO A 456 -13.095 -4.369 -1.008 1.00 0.00 C ATOM 129 CG PRO A 456 -13.411 -5.824 -1.059 1.00 0.00 C ATOM 130 CD PRO A 456 -13.859 -6.102 -2.467 1.00 0.00 C ATOM 0 HA PRO A 456 -12.805 -3.030 -2.740 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.354 -4.151 -0.239 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -13.981 -3.779 -0.773 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.537 -6.422 -0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.193 -6.079 -0.343 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.574 -7.104 -2.789 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -14.942 -6.032 -2.565 1.00 0.00 H new ATOM 138 N TYR A 457 -10.412 -3.098 -3.019 1.00 0.00 N ATOM 139 CA TYR A 457 -8.957 -3.045 -3.105 1.00 0.00 C ATOM 140 C TYR A 457 -8.345 -2.673 -1.758 1.00 0.00 C ATOM 141 O TYR A 457 -8.836 -1.784 -1.063 1.00 0.00 O ATOM 142 CB TYR A 457 -8.525 -2.036 -4.170 1.00 0.00 C ATOM 143 CG TYR A 457 -9.077 -2.333 -5.546 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.346 -1.904 -5.914 1.00 0.00 C ATOM 145 CD2 TYR A 457 -8.330 -3.044 -6.477 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.855 -2.174 -7.170 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.830 -3.318 -7.735 1.00 0.00 C ATOM 148 CZ TYR A 457 -10.093 -2.881 -8.077 1.00 0.00 C ATOM 149 OH TYR A 457 -10.595 -3.153 -9.329 1.00 0.00 O ATOM 0 H TYR A 457 -10.889 -2.307 -3.451 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.598 -4.035 -3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.847 -1.040 -3.866 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.436 -2.018 -4.221 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.945 -1.350 -5.206 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -7.341 -3.388 -6.212 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.844 -1.833 -7.440 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -8.236 -3.871 -8.447 1.00 0.00 H new ATOM 0 HH TYR A 457 -9.932 -3.658 -9.845 1.00 0.00 H new ATOM 159 N LYS A 458 -7.267 -3.361 -1.396 1.00 0.00 N ATOM 160 CA LYS A 458 -6.584 -3.105 -0.133 1.00 0.00 C ATOM 161 C LYS A 458 -5.157 -2.622 -0.375 1.00 0.00 C ATOM 162 O LYS A 458 -4.393 -3.253 -1.106 1.00 0.00 O ATOM 163 CB LYS A 458 -6.566 -4.370 0.727 1.00 0.00 C ATOM 164 CG LYS A 458 -5.813 -4.205 2.036 1.00 0.00 C ATOM 165 CD LYS A 458 -5.600 -5.541 2.729 1.00 0.00 C ATOM 166 CE LYS A 458 -4.858 -5.373 4.045 1.00 0.00 C ATOM 167 NZ LYS A 458 -5.791 -5.142 5.183 1.00 0.00 N ATOM 0 H LYS A 458 -6.847 -4.100 -1.960 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.130 -2.323 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.592 -4.667 0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.113 -5.181 0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -4.848 -3.735 1.845 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.368 -3.537 2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.564 -6.015 2.912 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.036 -6.206 2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.260 -6.263 4.241 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.166 -4.535 3.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -5.246 -5.032 6.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -6.344 -4.279 5.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -6.435 -5.953 5.274 1.00 0.00 H new ATOM 181 N CYS A 459 -4.804 -1.500 0.244 1.00 0.00 N ATOM 182 CA CYS A 459 -3.469 -0.933 0.097 1.00 0.00 C ATOM 183 C CYS A 459 -2.428 -1.805 0.792 1.00 0.00 C ATOM 184 O CYS A 459 -2.487 -2.015 2.005 1.00 0.00 O ATOM 185 CB CYS A 459 -3.429 0.485 0.672 1.00 0.00 C ATOM 186 SG CYS A 459 -2.022 1.484 0.088 1.00 0.00 S ATOM 0 H CYS A 459 -5.424 -0.966 0.852 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.233 -0.894 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.356 0.997 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.391 0.424 1.760 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.914 2.552 0.821 1.00 0.00 H new ATOM 191 N HIS A 460 -1.475 -2.312 0.016 1.00 0.00 N ATOM 192 CA HIS A 460 -0.420 -3.161 0.557 1.00 0.00 C ATOM 193 C HIS A 460 0.704 -2.318 1.153 1.00 0.00 C ATOM 194 O HIS A 460 1.699 -2.852 1.642 1.00 0.00 O ATOM 195 CB HIS A 460 0.137 -4.076 -0.534 1.00 0.00 C ATOM 196 CG HIS A 460 -0.628 -5.354 -0.692 1.00 0.00 C ATOM 197 ND1 HIS A 460 -0.213 -6.551 -0.148 1.00 0.00 N ATOM 198 CD2 HIS A 460 -1.788 -5.617 -1.336 1.00 0.00 C ATOM 199 CE1 HIS A 460 -1.085 -7.496 -0.452 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.051 -6.955 -1.172 1.00 0.00 N ATOM 0 H HIS A 460 -1.412 -2.150 -0.989 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.851 -3.773 1.349 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.133 -3.540 -1.483 1.00 0.00 H new ATOM 0 HB3 HIS A 460 1.176 -4.310 -0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -2.395 -4.907 -1.878 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -1.019 -8.534 -0.161 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -2.861 -7.450 -1.546 1.00 0.00 H new ATOM 208 N GLU A 461 0.536 -1.000 1.109 1.00 0.00 N ATOM 209 CA GLU A 461 1.537 -0.085 1.643 1.00 0.00 C ATOM 210 C GLU A 461 1.286 0.193 3.122 1.00 0.00 C ATOM 211 O GLU A 461 2.214 0.192 3.932 1.00 0.00 O ATOM 212 CB GLU A 461 1.531 1.228 0.858 1.00 0.00 C ATOM 213 CG GLU A 461 1.570 1.037 -0.649 1.00 0.00 C ATOM 214 CD GLU A 461 2.746 0.192 -1.100 1.00 0.00 C ATOM 215 OE1 GLU A 461 3.857 0.389 -0.564 1.00 0.00 O ATOM 216 OE2 GLU A 461 2.555 -0.665 -1.987 1.00 0.00 O ATOM 0 H GLU A 461 -0.283 -0.543 0.709 1.00 0.00 H new ATOM 0 HA GLU A 461 2.514 -0.557 1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.638 1.794 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.389 1.827 1.162 1.00 0.00 H new ATOM 0 HG2 GLU A 461 0.643 0.566 -0.976 1.00 0.00 H new ATOM 0 HG3 GLU A 461 1.621 2.012 -1.134 1.00 0.00 H new ATOM 223 N CYS A 462 0.025 0.431 3.468 1.00 0.00 N ATOM 224 CA CYS A 462 -0.350 0.712 4.848 1.00 0.00 C ATOM 225 C CYS A 462 -1.384 -0.294 5.346 1.00 0.00 C ATOM 226 O CYS A 462 -1.380 -0.677 6.515 1.00 0.00 O ATOM 227 CB CYS A 462 -0.905 2.132 4.969 1.00 0.00 C ATOM 228 SG CYS A 462 -2.281 2.492 3.830 1.00 0.00 S ATOM 0 H CYS A 462 -0.755 0.435 2.810 1.00 0.00 H new ATOM 0 HA CYS A 462 0.544 0.625 5.466 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.243 2.292 5.993 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.099 2.843 4.785 1.00 0.00 H new ATOM 0 HG CYS A 462 -2.074 1.890 2.696 1.00 0.00 H new ATOM 233 N GLY A 463 -2.268 -0.719 4.449 1.00 0.00 N ATOM 234 CA GLY A 463 -3.295 -1.677 4.815 1.00 0.00 C ATOM 235 C GLY A 463 -4.683 -1.066 4.818 1.00 0.00 C ATOM 236 O GLY A 463 -5.595 -1.582 5.464 1.00 0.00 O ATOM 0 H GLY A 463 -2.291 -0.417 3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.271 -2.514 4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.076 -2.079 5.804 1.00 0.00 H new ATOM 240 N LYS A 464 -4.843 0.037 4.095 1.00 0.00 N ATOM 241 CA LYS A 464 -6.129 0.720 4.016 1.00 0.00 C ATOM 242 C LYS A 464 -6.979 0.149 2.885 1.00 0.00 C ATOM 243 O LYS A 464 -6.553 0.114 1.731 1.00 0.00 O ATOM 244 CB LYS A 464 -5.920 2.221 3.803 1.00 0.00 C ATOM 245 CG LYS A 464 -5.796 3.007 5.097 1.00 0.00 C ATOM 246 CD LYS A 464 -5.521 4.478 4.832 1.00 0.00 C ATOM 247 CE LYS A 464 -4.870 5.148 6.032 1.00 0.00 C ATOM 248 NZ LYS A 464 -3.423 4.810 6.138 1.00 0.00 N ATOM 0 H LYS A 464 -4.098 0.477 3.555 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.655 0.563 4.958 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.020 2.373 3.207 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.755 2.617 3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.715 2.906 5.675 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.992 2.589 5.702 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -4.872 4.577 3.962 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.455 4.986 4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -4.986 6.229 5.952 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -5.383 4.839 6.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -3.227 4.412 7.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -3.175 4.111 5.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -2.855 5.670 6.001 1.00 0.00 H new ATOM 262 N VAL A 465 -8.185 -0.295 3.224 1.00 0.00 N ATOM 263 CA VAL A 465 -9.097 -0.862 2.238 1.00 0.00 C ATOM 264 C VAL A 465 -10.020 0.208 1.664 1.00 0.00 C ATOM 265 O VAL A 465 -10.361 1.177 2.343 1.00 0.00 O ATOM 266 CB VAL A 465 -9.951 -1.990 2.845 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.762 -2.687 1.764 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.071 -2.984 3.587 1.00 0.00 C ATOM 0 H VAL A 465 -8.553 -0.273 4.175 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.482 -1.274 1.438 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.646 -1.551 3.560 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.359 -3.481 2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.421 -1.965 1.282 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.088 -3.115 1.022 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.691 -3.774 4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.350 -3.419 2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.540 -2.472 4.389 1.00 0.00 H new ATOM 278 N PHE A 466 -10.422 0.025 0.411 1.00 0.00 N ATOM 279 CA PHE A 466 -11.306 0.974 -0.255 1.00 0.00 C ATOM 280 C PHE A 466 -12.485 0.256 -0.905 1.00 0.00 C ATOM 281 O PHE A 466 -12.640 -0.957 -0.765 1.00 0.00 O ATOM 282 CB PHE A 466 -10.534 1.769 -1.310 1.00 0.00 C ATOM 283 CG PHE A 466 -9.533 2.725 -0.726 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.921 3.990 -0.315 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.204 2.358 -0.588 1.00 0.00 C ATOM 286 CE1 PHE A 466 -9.002 4.871 0.221 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.280 3.235 -0.052 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.680 4.493 0.354 1.00 0.00 C ATOM 0 H PHE A 466 -10.149 -0.772 -0.164 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.692 1.662 0.497 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -10.017 1.074 -1.971 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -11.242 2.326 -1.924 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.954 4.291 -0.415 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.886 1.375 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.317 5.855 0.536 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.247 2.937 0.049 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.961 5.180 0.775 1.00 0.00 H new ATOM 298 N ARG A 467 -13.313 1.015 -1.615 1.00 0.00 N ATOM 299 CA ARG A 467 -14.479 0.452 -2.286 1.00 0.00 C ATOM 300 C ARG A 467 -14.355 0.590 -3.800 1.00 0.00 C ATOM 301 O ARG A 467 -14.900 -0.217 -4.554 1.00 0.00 O ATOM 302 CB ARG A 467 -15.755 1.144 -1.803 1.00 0.00 C ATOM 303 CG ARG A 467 -15.642 2.659 -1.747 1.00 0.00 C ATOM 304 CD ARG A 467 -15.142 3.131 -0.390 1.00 0.00 C ATOM 305 NE ARG A 467 -15.658 4.453 -0.046 1.00 0.00 N ATOM 306 CZ ARG A 467 -15.455 5.038 1.129 1.00 0.00 C ATOM 307 NH1 ARG A 467 -14.750 4.421 2.067 1.00 0.00 N ATOM 308 NH2 ARG A 467 -15.957 6.243 1.367 1.00 0.00 N ATOM 0 H ARG A 467 -13.198 2.021 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.532 -0.608 -2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -16.578 0.874 -2.465 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.008 0.770 -0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -14.962 3.003 -2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -16.615 3.105 -1.953 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -15.441 2.415 0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -14.052 3.157 -0.394 1.00 0.00 H new ATOM 0 HE ARG A 467 -16.204 4.955 -0.746 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -14.362 3.495 1.887 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -14.595 4.872 2.969 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -16.499 6.721 0.647 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -15.801 6.691 2.270 1.00 0.00 H new ATOM 322 N ARG A 468 -13.636 1.618 -4.238 1.00 0.00 N ATOM 323 CA ARG A 468 -13.442 1.863 -5.662 1.00 0.00 C ATOM 324 C ARG A 468 -11.957 1.889 -6.012 1.00 0.00 C ATOM 325 O ARG A 468 -11.151 2.480 -5.295 1.00 0.00 O ATOM 326 CB ARG A 468 -14.096 3.185 -6.068 1.00 0.00 C ATOM 327 CG ARG A 468 -15.516 3.346 -5.550 1.00 0.00 C ATOM 328 CD ARG A 468 -16.181 4.586 -6.126 1.00 0.00 C ATOM 329 NE ARG A 468 -17.610 4.628 -5.828 1.00 0.00 N ATOM 330 CZ ARG A 468 -18.509 3.853 -6.424 1.00 0.00 C ATOM 331 NH1 ARG A 468 -18.128 2.979 -7.345 1.00 0.00 N ATOM 332 NH2 ARG A 468 -19.792 3.950 -6.098 1.00 0.00 N ATOM 0 H ARG A 468 -13.178 2.295 -3.627 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.913 1.049 -6.212 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.488 4.010 -5.698 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -14.104 3.258 -7.156 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -16.101 2.464 -5.809 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.503 3.411 -4.462 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -15.700 5.477 -5.722 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -16.035 4.607 -7.206 1.00 0.00 H new ATOM 0 HE ARG A 468 -17.936 5.289 -5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.143 2.901 -7.597 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -18.820 2.385 -7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -20.089 4.620 -5.389 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -20.481 3.354 -6.557 1.00 0.00 H new ATOM 346 N ASN A 469 -11.603 1.244 -7.119 1.00 0.00 N ATOM 347 CA ASN A 469 -10.215 1.193 -7.563 1.00 0.00 C ATOM 348 C ASN A 469 -9.628 2.597 -7.676 1.00 0.00 C ATOM 349 O ASN A 469 -8.446 2.810 -7.403 1.00 0.00 O ATOM 350 CB ASN A 469 -10.115 0.477 -8.911 1.00 0.00 C ATOM 351 CG ASN A 469 -8.790 -0.239 -9.090 1.00 0.00 C ATOM 352 OD1 ASN A 469 -7.927 -0.199 -8.212 1.00 0.00 O ATOM 353 ND2 ASN A 469 -8.622 -0.898 -10.230 1.00 0.00 N ATOM 0 H ASN A 469 -12.258 0.750 -7.725 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.642 0.637 -6.820 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -10.928 -0.243 -8.998 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.244 1.202 -9.715 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -7.751 -1.398 -10.406 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -9.364 -0.904 -10.930 1.00 0.00 H new ATOM 360 N SER A 470 -10.461 3.550 -8.079 1.00 0.00 N ATOM 361 CA SER A 470 -10.024 4.933 -8.231 1.00 0.00 C ATOM 362 C SER A 470 -9.629 5.529 -6.884 1.00 0.00 C ATOM 363 O SER A 470 -8.645 6.263 -6.781 1.00 0.00 O ATOM 364 CB SER A 470 -11.133 5.774 -8.868 1.00 0.00 C ATOM 365 OG SER A 470 -11.361 5.384 -10.211 1.00 0.00 O ATOM 0 H SER A 470 -11.442 3.390 -8.306 1.00 0.00 H new ATOM 0 HA SER A 470 -9.151 4.942 -8.883 1.00 0.00 H new ATOM 0 HB2 SER A 470 -12.053 5.664 -8.293 1.00 0.00 H new ATOM 0 HB3 SER A 470 -10.859 6.829 -8.834 1.00 0.00 H new ATOM 0 HG SER A 470 -12.075 5.935 -10.595 1.00 0.00 H new ATOM 371 N HIS A 471 -10.402 5.208 -5.852 1.00 0.00 N ATOM 372 CA HIS A 471 -10.134 5.711 -4.509 1.00 0.00 C ATOM 373 C HIS A 471 -8.746 5.285 -4.037 1.00 0.00 C ATOM 374 O HIS A 471 -8.086 6.006 -3.289 1.00 0.00 O ATOM 375 CB HIS A 471 -11.195 5.206 -3.531 1.00 0.00 C ATOM 376 CG HIS A 471 -12.499 5.935 -3.634 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.602 5.616 -2.870 1.00 0.00 N ATOM 378 CD2 HIS A 471 -12.873 6.975 -4.416 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.598 6.426 -3.179 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.182 7.261 -4.114 1.00 0.00 N ATOM 0 H HIS A 471 -11.219 4.602 -5.920 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.170 6.800 -4.541 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.366 4.145 -3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.814 5.301 -2.514 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.257 7.485 -5.142 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.585 6.409 -2.741 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -14.742 7.998 -4.542 1.00 0.00 H new ATOM 388 N LEU A 472 -8.311 4.111 -4.479 1.00 0.00 N ATOM 389 CA LEU A 472 -7.003 3.588 -4.102 1.00 0.00 C ATOM 390 C LEU A 472 -5.896 4.250 -4.917 1.00 0.00 C ATOM 391 O LEU A 472 -4.797 4.484 -4.415 1.00 0.00 O ATOM 392 CB LEU A 472 -6.960 2.072 -4.300 1.00 0.00 C ATOM 393 CG LEU A 472 -5.654 1.380 -3.908 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.611 1.131 -2.409 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.492 0.075 -4.673 1.00 0.00 C ATOM 0 H LEU A 472 -8.845 3.503 -5.099 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.839 3.815 -3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.771 1.627 -3.723 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.161 1.857 -5.350 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.824 2.036 -4.170 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.674 0.638 -2.149 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.680 2.082 -1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.448 0.495 -2.122 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.557 -0.404 -4.382 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.326 -0.588 -4.443 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.476 0.280 -5.743 1.00 0.00 H new ATOM 407 N ALA A 473 -6.196 4.552 -6.176 1.00 0.00 N ATOM 408 CA ALA A 473 -5.228 5.191 -7.059 1.00 0.00 C ATOM 409 C ALA A 473 -4.737 6.510 -6.472 1.00 0.00 C ATOM 410 O ALA A 473 -3.533 6.744 -6.367 1.00 0.00 O ATOM 411 CB ALA A 473 -5.838 5.418 -8.434 1.00 0.00 C ATOM 0 H ALA A 473 -7.101 4.365 -6.607 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.370 4.526 -7.159 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.104 5.896 -9.083 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.134 4.461 -8.863 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.714 6.060 -8.342 1.00 0.00 H new ATOM 417 N ARG A 474 -5.677 7.370 -6.093 1.00 0.00 N ATOM 418 CA ARG A 474 -5.339 8.667 -5.518 1.00 0.00 C ATOM 419 C ARG A 474 -4.664 8.501 -4.160 1.00 0.00 C ATOM 420 O ARG A 474 -3.864 9.340 -3.746 1.00 0.00 O ATOM 421 CB ARG A 474 -6.596 9.527 -5.373 1.00 0.00 C ATOM 422 CG ARG A 474 -7.350 9.728 -6.677 1.00 0.00 C ATOM 423 CD ARG A 474 -8.109 11.046 -6.684 1.00 0.00 C ATOM 424 NE ARG A 474 -9.279 11.009 -5.811 1.00 0.00 N ATOM 425 CZ ARG A 474 -10.434 10.448 -6.153 1.00 0.00 C ATOM 426 NH1 ARG A 474 -10.572 9.879 -7.343 1.00 0.00 N ATOM 427 NH2 ARG A 474 -11.453 10.454 -5.303 1.00 0.00 N ATOM 0 H ARG A 474 -6.678 7.192 -6.174 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.642 9.165 -6.192 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.262 9.062 -4.646 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.315 10.501 -4.972 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.649 9.706 -7.511 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -8.048 8.904 -6.826 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -7.444 11.849 -6.365 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -8.423 11.278 -7.702 1.00 0.00 H new ATOM 0 HE ARG A 474 -9.206 11.437 -4.888 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -9.790 9.871 -7.998 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -11.460 9.449 -7.603 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -11.350 10.889 -4.386 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -12.339 10.023 -5.566 1.00 0.00 H new ATOM 441 N HIS A 475 -4.991 7.412 -3.471 1.00 0.00 N ATOM 442 CA HIS A 475 -4.416 7.136 -2.160 1.00 0.00 C ATOM 443 C HIS A 475 -2.939 6.775 -2.279 1.00 0.00 C ATOM 444 O HIS A 475 -2.119 7.204 -1.468 1.00 0.00 O ATOM 445 CB HIS A 475 -5.177 5.999 -1.475 1.00 0.00 C ATOM 446 CG HIS A 475 -4.533 5.526 -0.208 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.378 6.328 0.902 1.00 0.00 N ATOM 448 CD2 HIS A 475 -4.006 4.324 0.121 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.781 5.641 1.859 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.545 4.421 1.411 1.00 0.00 N ATOM 0 H HIS A 475 -5.651 6.707 -3.799 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.504 8.039 -1.555 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.191 6.332 -1.255 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.260 5.160 -2.166 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.957 3.451 -0.513 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.529 6.013 2.841 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -3.094 3.673 1.937 1.00 0.00 H new ATOM 458 N GLN A 476 -2.608 5.985 -3.296 1.00 0.00 N ATOM 459 CA GLN A 476 -1.229 5.566 -3.520 1.00 0.00 C ATOM 460 C GLN A 476 -0.307 6.774 -3.645 1.00 0.00 C ATOM 461 O GLN A 476 0.892 6.684 -3.378 1.00 0.00 O ATOM 462 CB GLN A 476 -1.134 4.704 -4.780 1.00 0.00 C ATOM 463 CG GLN A 476 -1.621 3.278 -4.579 1.00 0.00 C ATOM 464 CD GLN A 476 -1.120 2.334 -5.654 1.00 0.00 C ATOM 465 OE1 GLN A 476 -1.508 2.438 -6.818 1.00 0.00 O ATOM 466 NE2 GLN A 476 -0.254 1.404 -5.269 1.00 0.00 N ATOM 0 H GLN A 476 -3.275 5.623 -3.977 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.911 4.976 -2.660 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.718 5.170 -5.574 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.098 4.681 -5.117 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.292 2.920 -3.604 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.711 3.268 -4.571 1.00 0.00 H new ATOM 0 HE21 GLN A 476 0.041 1.354 -4.294 1.00 0.00 H new ATOM 0 HE22 GLN A 476 0.117 0.740 -5.949 1.00 0.00 H new ATOM 475 N LEU A 477 -0.873 7.905 -4.053 1.00 0.00 N ATOM 476 CA LEU A 477 -0.101 9.132 -4.214 1.00 0.00 C ATOM 477 C LEU A 477 0.631 9.489 -2.924 1.00 0.00 C ATOM 478 O LEU A 477 1.733 10.036 -2.956 1.00 0.00 O ATOM 479 CB LEU A 477 -1.019 10.284 -4.629 1.00 0.00 C ATOM 480 CG LEU A 477 -1.928 10.019 -5.830 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.862 11.196 -6.062 1.00 0.00 C ATOM 482 CD2 LEU A 477 -1.099 9.739 -7.075 1.00 0.00 C ATOM 0 H LEU A 477 -1.864 7.997 -4.278 1.00 0.00 H new ATOM 0 HA LEU A 477 0.640 8.966 -4.996 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.645 10.549 -3.777 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.400 11.153 -4.852 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.533 9.138 -5.616 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.501 10.990 -6.920 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.480 11.350 -5.178 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -2.275 12.094 -6.254 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.762 9.553 -7.920 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.467 10.600 -7.293 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.473 8.863 -6.906 1.00 0.00 H new ATOM 494 N ILE A 478 0.011 9.174 -1.792 1.00 0.00 N ATOM 495 CA ILE A 478 0.605 9.458 -0.492 1.00 0.00 C ATOM 496 C ILE A 478 1.853 8.613 -0.261 1.00 0.00 C ATOM 497 O ILE A 478 2.737 8.990 0.508 1.00 0.00 O ATOM 498 CB ILE A 478 -0.394 9.201 0.652 1.00 0.00 C ATOM 499 CG1 ILE A 478 0.054 9.926 1.922 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.532 7.707 0.908 1.00 0.00 C ATOM 501 CD1 ILE A 478 -0.943 9.831 3.056 1.00 0.00 C ATOM 0 H ILE A 478 -0.902 8.722 -1.749 1.00 0.00 H new ATOM 0 HA ILE A 478 0.879 10.513 -0.494 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.369 9.591 0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 478 1.007 9.511 2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.228 10.976 1.689 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.241 7.541 1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.892 7.215 0.005 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.438 7.294 1.184 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.559 10.368 3.924 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.890 10.273 2.746 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.099 8.784 3.317 1.00 0.00 H new