USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 12 CYS SG : rot 141:sc= 2.11 USER MOD Set 1.2: A 15 CYS SG : rot -44:sc= 1.28 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.868 K(o=3.9,f=-2.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.347 K(o=3.9,f=-2.4!) USER MOD Single : A 10 MET CE :methyl -161:sc= -0.922 (180deg=-2.64!) USER MOD Single : A 11 LYS NZ :NH3+ -99:sc= 1.21 (180deg=0.0586) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.017 K(o=-0.017,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.246 -5.974 -3.650 1.00 0.00 N ATOM 103 CA MET A 10 -2.197 -5.225 -4.369 1.00 0.00 C ATOM 104 C MET A 10 -0.878 -5.238 -3.571 1.00 0.00 C ATOM 105 O MET A 10 -0.922 -5.246 -2.338 1.00 0.00 O ATOM 106 CB MET A 10 -2.700 -3.806 -4.725 1.00 0.00 C ATOM 107 CG MET A 10 -2.306 -2.688 -3.754 1.00 0.00 C ATOM 108 SD MET A 10 -0.648 -2.020 -4.045 1.00 0.00 S ATOM 109 CE MET A 10 -0.025 -2.023 -2.346 1.00 0.00 C ATOM 0 HA MET A 10 -1.976 -5.716 -5.317 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.326 -3.548 -5.716 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.788 -3.834 -4.793 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.032 -1.879 -3.831 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.361 -3.069 -2.734 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.829 -1.350 -2.270 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.812 -1.689 -1.669 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.283 -3.032 -2.073 1.00 0.00 H new ATOM 119 N LYS A 11 0.283 -5.212 -4.247 1.00 0.00 N ATOM 120 CA LYS A 11 1.629 -5.183 -3.633 1.00 0.00 C ATOM 121 C LYS A 11 2.294 -3.798 -3.737 1.00 0.00 C ATOM 122 O LYS A 11 2.300 -3.195 -4.812 1.00 0.00 O ATOM 123 CB LYS A 11 2.514 -6.255 -4.297 1.00 0.00 C ATOM 124 CG LYS A 11 3.882 -6.380 -3.605 1.00 0.00 C ATOM 125 CD LYS A 11 4.880 -7.218 -4.414 1.00 0.00 C ATOM 126 CE LYS A 11 6.294 -7.038 -3.843 1.00 0.00 C ATOM 127 NZ LYS A 11 6.847 -5.684 -4.122 1.00 0.00 N ATOM 0 H LYS A 11 0.316 -5.210 -5.266 1.00 0.00 H new ATOM 0 HA LYS A 11 1.517 -5.397 -2.570 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.003 -7.217 -4.267 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.660 -6.005 -5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.296 -5.384 -3.445 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.748 -6.831 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.596 -8.270 -4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.859 -6.914 -5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.273 -7.205 -2.766 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.955 -7.793 -4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.482 -5.731 -4.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.068 -5.025 -4.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.378 -5.348 -3.293 1.00 0.00 H new ATOM 141 N CYS A 12 2.933 -3.346 -2.651 1.00 0.00 N ATOM 142 CA CYS A 12 3.694 -2.096 -2.577 1.00 0.00 C ATOM 143 C CYS A 12 4.800 -2.014 -3.655 1.00 0.00 C ATOM 144 O CYS A 12 5.547 -2.988 -3.843 1.00 0.00 O ATOM 145 CB CYS A 12 4.289 -2.013 -1.169 1.00 0.00 C ATOM 146 SG CYS A 12 5.291 -0.502 -0.935 1.00 0.00 S ATOM 0 H CYS A 12 2.933 -3.860 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 12 3.033 -1.252 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.484 -2.031 -0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.909 -2.891 -0.985 1.00 0.00 H new ATOM 0 HG CYS A 12 5.085 -0.025 0.257 1.00 0.00 H new ATOM 151 N PRO A 13 4.938 -0.864 -4.350 1.00 0.00 N ATOM 152 CA PRO A 13 5.964 -0.667 -5.370 1.00 0.00 C ATOM 153 C PRO A 13 7.378 -0.414 -4.802 1.00 0.00 C ATOM 154 O PRO A 13 8.330 -0.331 -5.583 1.00 0.00 O ATOM 155 CB PRO A 13 5.444 0.466 -6.262 1.00 0.00 C ATOM 156 CG PRO A 13 4.473 1.254 -5.385 1.00 0.00 C ATOM 157 CD PRO A 13 4.002 0.257 -4.331 1.00 0.00 C ATOM 0 HA PRO A 13 6.114 -1.580 -5.946 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.260 1.098 -6.611 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.944 0.072 -7.147 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.963 2.113 -4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.636 1.638 -5.968 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.978 0.722 -3.345 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.989 -0.083 -4.548 1.00 0.00 H new ATOM 165 N TYR A 14 7.540 -0.312 -3.474 1.00 0.00 N ATOM 166 CA TYR A 14 8.826 -0.027 -2.805 1.00 0.00 C ATOM 167 C TYR A 14 9.280 -1.115 -1.813 1.00 0.00 C ATOM 168 O TYR A 14 10.489 -1.296 -1.642 1.00 0.00 O ATOM 169 CB TYR A 14 8.735 1.316 -2.072 1.00 0.00 C ATOM 170 CG TYR A 14 8.668 2.537 -2.967 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.451 2.881 -3.580 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.811 3.334 -3.176 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.382 3.990 -4.446 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.737 4.468 -4.007 1.00 0.00 C ATOM 175 CZ TYR A 14 8.525 4.790 -4.657 1.00 0.00 C ATOM 176 OH TYR A 14 8.470 5.868 -5.488 1.00 0.00 O ATOM 0 H TYR A 14 6.767 -0.427 -2.819 1.00 0.00 H new ATOM 0 HA TYR A 14 9.576 -0.000 -3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.851 1.304 -1.434 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.600 1.413 -1.416 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.566 2.293 -3.387 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.744 3.075 -2.698 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.456 4.228 -4.948 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.607 5.092 -4.148 1.00 0.00 H new ATOM 0 HH TYR A 14 9.347 6.305 -5.515 1.00 0.00 H new ATOM 186 N CYS A 15 8.347 -1.833 -1.171 1.00 0.00 N ATOM 187 CA CYS A 15 8.643 -2.935 -0.244 1.00 0.00 C ATOM 188 C CYS A 15 7.919 -4.244 -0.626 1.00 0.00 C ATOM 189 O CYS A 15 7.979 -4.679 -1.777 1.00 0.00 O ATOM 190 CB CYS A 15 8.505 -2.468 1.226 1.00 0.00 C ATOM 191 SG CYS A 15 6.793 -2.217 1.794 1.00 0.00 S ATOM 0 H CYS A 15 7.348 -1.661 -1.283 1.00 0.00 H new ATOM 0 HA CYS A 15 9.692 -3.216 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.982 -3.205 1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.053 -1.534 1.348 1.00 0.00 H new ATOM 0 HG CYS A 15 6.119 -1.588 0.877 1.00 0.00 H new ATOM 196 N ASP A 16 7.280 -4.894 0.345 1.00 0.00 N ATOM 197 CA ASP A 16 6.606 -6.194 0.225 1.00 0.00 C ATOM 198 C ASP A 16 5.259 -6.248 0.983 1.00 0.00 C ATOM 199 O ASP A 16 4.681 -7.321 1.156 1.00 0.00 O ATOM 200 CB ASP A 16 7.587 -7.293 0.674 1.00 0.00 C ATOM 201 CG ASP A 16 7.142 -8.712 0.266 1.00 0.00 C ATOM 202 OD1 ASP A 16 6.850 -8.933 -0.934 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.151 -9.624 1.129 1.00 0.00 O ATOM 0 H ASP A 16 7.213 -4.511 1.288 1.00 0.00 H new ATOM 0 HA ASP A 16 6.335 -6.359 -0.818 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.569 -7.091 0.246 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.697 -7.252 1.758 1.00 0.00 H new ATOM 208 N PHE A 17 4.746 -5.102 1.449 1.00 0.00 N ATOM 209 CA PHE A 17 3.454 -5.011 2.140 1.00 0.00 C ATOM 210 C PHE A 17 2.266 -4.957 1.156 1.00 0.00 C ATOM 211 O PHE A 17 2.388 -4.433 0.044 1.00 0.00 O ATOM 212 CB PHE A 17 3.466 -3.820 3.113 1.00 0.00 C ATOM 213 CG PHE A 17 2.544 -3.997 4.307 1.00 0.00 C ATOM 214 CD1 PHE A 17 1.199 -3.585 4.243 1.00 0.00 C ATOM 215 CD2 PHE A 17 3.031 -4.594 5.486 1.00 0.00 C ATOM 216 CE1 PHE A 17 0.349 -3.765 5.348 1.00 0.00 C ATOM 217 CE2 PHE A 17 2.181 -4.772 6.592 1.00 0.00 C ATOM 218 CZ PHE A 17 0.839 -4.358 6.525 1.00 0.00 C ATOM 0 H PHE A 17 5.221 -4.204 1.356 1.00 0.00 H new ATOM 0 HA PHE A 17 3.310 -5.923 2.720 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.484 -3.665 3.471 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.177 -2.918 2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.819 -3.129 3.341 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.060 -4.916 5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.682 -3.447 5.293 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.560 -5.228 7.495 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.187 -4.495 7.375 1.00 0.00 H new ATOM 228 N TYR A 18 1.109 -5.485 1.570 1.00 0.00 N ATOM 229 CA TYR A 18 -0.108 -5.584 0.751 1.00 0.00 C ATOM 230 C TYR A 18 -1.267 -4.691 1.228 1.00 0.00 C ATOM 231 O TYR A 18 -1.461 -4.503 2.431 1.00 0.00 O ATOM 232 CB TYR A 18 -0.552 -7.050 0.662 1.00 0.00 C ATOM 233 CG TYR A 18 0.382 -7.914 -0.162 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.575 -8.397 0.404 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.084 -8.188 -1.510 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.489 -9.117 -0.385 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.988 -8.921 -2.300 1.00 0.00 C ATOM 238 CZ TYR A 18 2.201 -9.381 -1.742 1.00 0.00 C ATOM 239 OH TYR A 18 3.086 -10.067 -2.518 1.00 0.00 O ATOM 0 H TYR A 18 0.988 -5.866 2.508 1.00 0.00 H new ATOM 0 HA TYR A 18 0.154 -5.208 -0.238 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.622 -7.462 1.669 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.551 -7.093 0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.790 -8.215 1.447 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.842 -7.834 -1.939 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.414 -9.469 0.048 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.754 -9.132 -3.333 1.00 0.00 H new ATOM 0 HH TYR A 18 2.724 -10.158 -3.424 1.00 0.00 H new ATOM 352 N LEU A 26 -2.752 3.686 1.044 1.00 0.00 N ATOM 353 CA LEU A 26 -1.622 3.229 0.225 1.00 0.00 C ATOM 354 C LEU A 26 -0.789 4.414 -0.292 1.00 0.00 C ATOM 355 O LEU A 26 0.439 4.344 -0.289 1.00 0.00 O ATOM 356 CB LEU A 26 -2.155 2.353 -0.922 1.00 0.00 C ATOM 357 CG LEU A 26 -1.093 1.937 -1.957 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.072 1.179 -1.322 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.745 1.068 -3.032 1.00 0.00 C ATOM 0 HA LEU A 26 -0.950 2.629 0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.602 1.454 -0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.951 2.893 -1.435 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.687 2.848 -2.397 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.793 0.908 -2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.556 1.812 -0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.301 0.275 -0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.995 0.773 -3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.172 0.177 -2.571 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.534 1.633 -3.528 1.00 0.00 H new ATOM 371 N GLN A 27 -1.428 5.530 -0.663 1.00 0.00 N ATOM 372 CA GLN A 27 -0.713 6.760 -1.019 1.00 0.00 C ATOM 373 C GLN A 27 0.196 7.228 0.129 1.00 0.00 C ATOM 374 O GLN A 27 1.366 7.514 -0.116 1.00 0.00 O ATOM 375 CB GLN A 27 -1.701 7.866 -1.422 1.00 0.00 C ATOM 376 CG GLN A 27 -2.387 7.631 -2.781 1.00 0.00 C ATOM 377 CD GLN A 27 -1.468 7.754 -4.001 1.00 0.00 C ATOM 378 OE1 GLN A 27 -0.287 8.074 -3.932 1.00 0.00 O ATOM 379 NE2 GLN A 27 -1.981 7.504 -5.188 1.00 0.00 N ATOM 0 H GLN A 27 -2.443 5.606 -0.724 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.077 6.541 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.466 7.953 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.171 8.818 -1.454 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.832 6.636 -2.779 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.204 8.345 -2.887 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.961 7.236 -5.274 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.398 7.579 -6.022 1.00 0.00 H new ATOM 388 N ARG A 28 -0.278 7.207 1.386 1.00 0.00 N ATOM 389 CA ARG A 28 0.546 7.539 2.569 1.00 0.00 C ATOM 390 C ARG A 28 1.708 6.563 2.760 1.00 0.00 C ATOM 391 O ARG A 28 2.835 6.996 2.991 1.00 0.00 O ATOM 392 CB ARG A 28 -0.301 7.608 3.855 1.00 0.00 C ATOM 393 CG ARG A 28 -1.494 8.570 3.745 1.00 0.00 C ATOM 394 CD ARG A 28 -2.048 8.986 5.113 1.00 0.00 C ATOM 395 NE ARG A 28 -2.522 7.842 5.920 1.00 0.00 N ATOM 396 CZ ARG A 28 -2.898 7.870 7.184 1.00 0.00 C ATOM 397 NH1 ARG A 28 -2.909 8.965 7.895 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.273 6.766 7.753 1.00 0.00 N ATOM 0 H ARG A 28 -1.241 6.960 1.614 1.00 0.00 H new ATOM 0 HA ARG A 28 0.965 8.527 2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.669 6.610 4.094 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.334 7.921 4.684 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.188 9.460 3.196 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.286 8.095 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.273 9.516 5.666 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.871 9.686 4.967 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.563 6.937 5.451 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.618 9.848 7.476 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.208 8.937 8.870 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.274 5.894 7.224 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.567 6.770 8.730 1.00 0.00 H new ATOM 412 N HIS A 29 1.457 5.263 2.609 1.00 0.00 N ATOM 413 CA HIS A 29 2.488 4.220 2.698 1.00 0.00 C ATOM 414 C HIS A 29 3.589 4.383 1.631 1.00 0.00 C ATOM 415 O HIS A 29 4.772 4.192 1.920 1.00 0.00 O ATOM 416 CB HIS A 29 1.817 2.842 2.602 1.00 0.00 C ATOM 417 CG HIS A 29 2.794 1.695 2.695 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.270 1.120 3.849 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.391 1.049 1.648 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.134 0.149 3.516 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.275 0.080 2.171 1.00 0.00 N ATOM 0 H HIS A 29 0.524 4.897 2.419 1.00 0.00 H new ATOM 0 HA HIS A 29 2.990 4.317 3.661 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.080 2.748 3.399 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.276 2.774 1.658 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.010 1.387 4.799 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.216 1.246 0.601 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.646 -0.488 4.222 1.00 0.00 H new ATOM 429 N ILE A 30 3.231 4.777 0.407 1.00 0.00 N ATOM 430 CA ILE A 30 4.189 5.029 -0.680 1.00 0.00 C ATOM 431 C ILE A 30 4.948 6.342 -0.475 1.00 0.00 C ATOM 432 O ILE A 30 6.179 6.358 -0.525 1.00 0.00 O ATOM 433 CB ILE A 30 3.456 4.987 -2.035 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.086 3.526 -2.366 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.333 5.597 -3.138 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.115 3.429 -3.543 1.00 0.00 C ATOM 0 H ILE A 30 2.260 4.932 0.137 1.00 0.00 H new ATOM 0 HA ILE A 30 4.943 4.242 -0.673 1.00 0.00 H new ATOM 0 HB ILE A 30 2.542 5.578 -1.974 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.993 2.967 -2.598 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.639 3.058 -1.489 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.801 5.560 -4.088 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.561 6.634 -2.890 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.261 5.031 -3.219 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.884 2.382 -3.739 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.197 3.964 -3.302 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.571 3.871 -4.429 1.00 0.00 H new ATOM 448 N TRP A 31 4.234 7.431 -0.187 1.00 0.00 N ATOM 449 CA TRP A 31 4.833 8.729 0.159 1.00 0.00 C ATOM 450 C TRP A 31 5.855 8.621 1.306 1.00 0.00 C ATOM 451 O TRP A 31 6.855 9.340 1.318 1.00 0.00 O ATOM 452 CB TRP A 31 3.712 9.712 0.522 1.00 0.00 C ATOM 453 CG TRP A 31 2.880 10.209 -0.620 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.294 10.318 -1.901 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.493 10.677 -0.612 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.265 10.778 -2.688 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.127 11.024 -1.949 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.506 10.851 0.387 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.149 11.507 -2.281 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.778 11.335 0.065 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.106 11.663 -1.262 1.00 0.00 C ATOM 0 H TRP A 31 3.214 7.441 -0.186 1.00 0.00 H new ATOM 0 HA TRP A 31 5.384 9.092 -0.708 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.052 9.230 1.243 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.158 10.572 1.022 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.286 10.079 -2.255 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.335 10.920 -3.696 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.740 10.609 1.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.392 11.755 -3.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.516 11.455 0.844 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.092 12.034 -1.499 1.00 0.00 H new ATOM 472 N ALA A 32 5.657 7.676 2.229 1.00 0.00 N ATOM 473 CA ALA A 32 6.587 7.388 3.321 1.00 0.00 C ATOM 474 C ALA A 32 7.905 6.742 2.839 1.00 0.00 C ATOM 475 O ALA A 32 8.975 7.094 3.341 1.00 0.00 O ATOM 476 CB ALA A 32 5.874 6.500 4.345 1.00 0.00 C ATOM 0 H ALA A 32 4.830 7.079 2.237 1.00 0.00 H new ATOM 0 HA ALA A 32 6.879 8.332 3.780 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.553 6.275 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.998 7.021 4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.563 5.571 3.867 1.00 0.00 H new ATOM 482 N HIS A 33 7.861 5.860 1.831 1.00 0.00 N ATOM 483 CA HIS A 33 9.065 5.331 1.171 1.00 0.00 C ATOM 484 C HIS A 33 9.806 6.413 0.361 1.00 0.00 C ATOM 485 O HIS A 33 11.036 6.404 0.295 1.00 0.00 O ATOM 486 CB HIS A 33 8.700 4.151 0.262 1.00 0.00 C ATOM 487 CG HIS A 33 8.212 2.923 0.988 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.948 2.138 1.843 1.00 0.00 N ATOM 489 CD2 HIS A 33 7.013 2.295 0.799 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.218 1.059 2.162 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.027 1.082 1.519 1.00 0.00 N ATOM 0 H HIS A 33 6.990 5.492 1.449 1.00 0.00 H new ATOM 0 HA HIS A 33 9.740 4.989 1.956 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.928 4.474 -0.437 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.575 3.882 -0.330 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.194 2.665 0.200 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.536 0.280 2.838 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.295 0.373 1.549 1.00 0.00 H new ATOM 499 N GLU A 34 9.077 7.387 -0.195 1.00 0.00 N ATOM 500 CA GLU A 34 9.643 8.603 -0.806 1.00 0.00 C ATOM 501 C GLU A 34 10.159 9.637 0.228 1.00 0.00 C ATOM 502 O GLU A 34 10.672 10.691 -0.152 1.00 0.00 O ATOM 503 CB GLU A 34 8.622 9.239 -1.768 1.00 0.00 C ATOM 504 CG GLU A 34 8.286 8.337 -2.963 1.00 0.00 C ATOM 505 CD GLU A 34 7.429 9.101 -3.989 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.182 9.127 -3.848 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.996 9.700 -4.936 1.00 0.00 O ATOM 0 H GLU A 34 8.058 7.355 -0.236 1.00 0.00 H new ATOM 0 HA GLU A 34 10.522 8.289 -1.368 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.707 9.465 -1.221 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.017 10.187 -2.134 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.205 7.990 -3.434 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.750 7.452 -2.619 1.00 0.00 H new ATOM 514 N GLY A 35 10.058 9.347 1.532 1.00 0.00 N ATOM 515 CA GLY A 35 10.581 10.175 2.627 1.00 0.00 C ATOM 516 C GLY A 35 9.718 11.388 3.005 1.00 0.00 C ATOM 517 O GLY A 35 10.186 12.267 3.732 1.00 0.00 O ATOM 0 H GLY A 35 9.595 8.501 1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.701 9.547 3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.574 10.529 2.350 1.00 0.00 H new