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 143:sc= 1.8 USER MOD Set 1.2: A 15 CYS SG : rot -46:sc= 1.16 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.818 K(o=3.6,f=-2.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.188 K(o=3.6,f=-2.7!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 179:sc= 1.29 (180deg=1.19) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.0957 USER MOD Single : A 10 MET CE :methyl 162:sc= -0.334 (180deg=-1.48) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.209 X(o=0.21,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.116 -5.430 -4.007 1.00 0.00 N ATOM 103 CA MET A 10 -1.900 -5.030 -4.714 1.00 0.00 C ATOM 104 C MET A 10 -0.664 -5.278 -3.830 1.00 0.00 C ATOM 105 O MET A 10 -0.802 -5.538 -2.630 1.00 0.00 O ATOM 106 CB MET A 10 -2.074 -3.571 -5.186 1.00 0.00 C ATOM 107 CG MET A 10 -1.336 -2.481 -4.396 1.00 0.00 C ATOM 108 SD MET A 10 -1.715 -2.399 -2.630 1.00 0.00 S ATOM 109 CE MET A 10 -0.039 -2.444 -1.942 1.00 0.00 C ATOM 0 HA MET A 10 -1.732 -5.635 -5.605 1.00 0.00 H new ATOM 0 HB2 MET A 10 -1.750 -3.512 -6.225 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.138 -3.336 -5.170 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.264 -2.638 -4.512 1.00 0.00 H new ATOM 0 HG3 MET A 10 -1.567 -1.514 -4.844 1.00 0.00 H new ATOM 0 HE1 MET A 10 -0.059 -2.087 -0.912 1.00 0.00 H new ATOM 0 HE2 MET A 10 0.336 -3.467 -1.964 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.615 -1.805 -2.535 1.00 0.00 H new ATOM 119 N LYS A 11 0.541 -5.168 -4.403 1.00 0.00 N ATOM 120 CA LYS A 11 1.816 -5.170 -3.665 1.00 0.00 C ATOM 121 C LYS A 11 2.512 -3.805 -3.749 1.00 0.00 C ATOM 122 O LYS A 11 2.482 -3.161 -4.799 1.00 0.00 O ATOM 123 CB LYS A 11 2.697 -6.324 -4.165 1.00 0.00 C ATOM 124 CG LYS A 11 3.809 -6.638 -3.156 1.00 0.00 C ATOM 125 CD LYS A 11 4.573 -7.904 -3.551 1.00 0.00 C ATOM 126 CE LYS A 11 5.467 -8.299 -2.374 1.00 0.00 C ATOM 127 NZ LYS A 11 5.941 -9.700 -2.463 1.00 0.00 N ATOM 0 H LYS A 11 0.662 -5.073 -5.411 1.00 0.00 H new ATOM 0 HA LYS A 11 1.621 -5.338 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.085 -7.211 -4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.137 -6.061 -5.127 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.499 -5.797 -3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.378 -6.765 -2.163 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.879 -8.710 -3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.173 -7.725 -4.443 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.327 -7.630 -2.335 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.916 -8.164 -1.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.556 -9.911 -1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.124 -10.344 -2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.476 -9.830 -3.345 1.00 0.00 H new ATOM 141 N CYS A 12 3.110 -3.360 -2.643 1.00 0.00 N ATOM 142 CA CYS A 12 3.794 -2.073 -2.526 1.00 0.00 C ATOM 143 C CYS A 12 4.942 -1.942 -3.558 1.00 0.00 C ATOM 144 O CYS A 12 5.700 -2.899 -3.768 1.00 0.00 O ATOM 145 CB CYS A 12 4.283 -1.959 -1.078 1.00 0.00 C ATOM 146 SG CYS A 12 5.302 -0.468 -0.797 1.00 0.00 S ATOM 0 H CYS A 12 3.132 -3.902 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 12 3.117 -1.249 -2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.423 -1.939 -0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.864 -2.845 -0.824 1.00 0.00 H new ATOM 0 HG CYS A 12 5.047 0.016 0.382 1.00 0.00 H new ATOM 151 N PRO A 13 5.099 -0.772 -4.209 1.00 0.00 N ATOM 152 CA PRO A 13 6.165 -0.539 -5.182 1.00 0.00 C ATOM 153 C PRO A 13 7.571 -0.398 -4.559 1.00 0.00 C ATOM 154 O PRO A 13 8.548 -0.287 -5.307 1.00 0.00 O ATOM 155 CB PRO A 13 5.722 0.687 -5.992 1.00 0.00 C ATOM 156 CG PRO A 13 4.729 1.419 -5.091 1.00 0.00 C ATOM 157 CD PRO A 13 4.163 0.341 -4.178 1.00 0.00 C ATOM 0 HA PRO A 13 6.293 -1.409 -5.826 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.571 1.323 -6.242 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.258 0.392 -6.933 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.220 2.205 -4.517 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.942 1.896 -5.675 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.045 0.718 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.176 0.026 -4.518 1.00 0.00 H new ATOM 165 N TYR A 14 7.699 -0.427 -3.223 1.00 0.00 N ATOM 166 CA TYR A 14 8.977 -0.266 -2.502 1.00 0.00 C ATOM 167 C TYR A 14 9.303 -1.391 -1.502 1.00 0.00 C ATOM 168 O TYR A 14 10.488 -1.631 -1.249 1.00 0.00 O ATOM 169 CB TYR A 14 8.972 1.078 -1.764 1.00 0.00 C ATOM 170 CG TYR A 14 8.950 2.296 -2.665 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.725 2.768 -3.171 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.152 2.947 -3.002 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.707 3.866 -4.053 1.00 0.00 C ATOM 174 CE2 TYR A 14 10.134 4.064 -3.860 1.00 0.00 C ATOM 175 CZ TYR A 14 8.910 4.517 -4.401 1.00 0.00 C ATOM 176 OH TYR A 14 8.881 5.567 -5.266 1.00 0.00 O ATOM 0 H TYR A 14 6.904 -0.565 -2.600 1.00 0.00 H new ATOM 0 HA TYR A 14 9.756 -0.310 -3.263 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.103 1.113 -1.107 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.855 1.130 -1.127 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.800 2.289 -2.884 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.089 2.589 -2.602 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.770 4.211 -4.464 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.055 4.573 -4.104 1.00 0.00 H new ATOM 0 HH TYR A 14 9.791 5.905 -5.401 1.00 0.00 H new ATOM 186 N CYS A 15 8.298 -2.074 -0.936 1.00 0.00 N ATOM 187 CA CYS A 15 8.489 -3.158 0.044 1.00 0.00 C ATOM 188 C CYS A 15 7.606 -4.402 -0.209 1.00 0.00 C ATOM 189 O CYS A 15 6.862 -4.489 -1.189 1.00 0.00 O ATOM 190 CB CYS A 15 8.384 -2.588 1.475 1.00 0.00 C ATOM 191 SG CYS A 15 6.675 -2.229 1.973 1.00 0.00 S ATOM 0 H CYS A 15 7.317 -1.889 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 15 9.497 -3.552 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.819 -3.300 2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.975 -1.675 1.540 1.00 0.00 H new ATOM 0 HG CYS A 15 6.067 -1.597 1.014 1.00 0.00 H new ATOM 196 N ASP A 16 7.732 -5.407 0.661 1.00 0.00 N ATOM 197 CA ASP A 16 7.063 -6.710 0.542 1.00 0.00 C ATOM 198 C ASP A 16 5.575 -6.695 0.965 1.00 0.00 C ATOM 199 O ASP A 16 4.896 -7.720 0.883 1.00 0.00 O ATOM 200 CB ASP A 16 7.884 -7.745 1.334 1.00 0.00 C ATOM 201 CG ASP A 16 7.476 -9.203 1.049 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.468 -9.611 -0.139 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.214 -9.961 2.014 1.00 0.00 O ATOM 0 H ASP A 16 8.319 -5.337 1.493 1.00 0.00 H new ATOM 0 HA ASP A 16 7.031 -6.983 -0.513 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.940 -7.619 1.095 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.772 -7.547 2.400 1.00 0.00 H new ATOM 208 N PHE A 17 5.052 -5.556 1.434 1.00 0.00 N ATOM 209 CA PHE A 17 3.721 -5.451 2.045 1.00 0.00 C ATOM 210 C PHE A 17 2.566 -5.293 1.030 1.00 0.00 C ATOM 211 O PHE A 17 2.746 -4.780 -0.080 1.00 0.00 O ATOM 212 CB PHE A 17 3.743 -4.325 3.091 1.00 0.00 C ATOM 213 CG PHE A 17 2.700 -4.470 4.184 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.934 -5.342 5.265 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.497 -3.744 4.122 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.970 -5.484 6.280 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.534 -3.886 5.136 1.00 0.00 C ATOM 218 CZ PHE A 17 0.768 -4.756 6.217 1.00 0.00 C ATOM 0 H PHE A 17 5.550 -4.666 1.399 1.00 0.00 H new ATOM 0 HA PHE A 17 3.505 -6.401 2.533 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.731 -4.290 3.550 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.592 -3.371 2.585 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.856 -5.903 5.315 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.313 -3.076 3.294 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.153 -6.153 7.108 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.388 -3.326 5.085 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.027 -4.864 6.996 1.00 0.00 H new ATOM 228 N TYR A 18 1.362 -5.718 1.430 1.00 0.00 N ATOM 229 CA TYR A 18 0.126 -5.694 0.631 1.00 0.00 C ATOM 230 C TYR A 18 -0.980 -4.821 1.254 1.00 0.00 C ATOM 231 O TYR A 18 -1.130 -4.768 2.475 1.00 0.00 O ATOM 232 CB TYR A 18 -0.417 -7.124 0.468 1.00 0.00 C ATOM 233 CG TYR A 18 0.474 -8.079 -0.301 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.608 -8.640 0.318 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.159 -8.428 -1.627 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.438 -9.520 -0.394 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.979 -9.322 -2.340 1.00 0.00 C ATOM 238 CZ TYR A 18 2.126 -9.875 -1.724 1.00 0.00 C ATOM 239 OH TYR A 18 2.932 -10.744 -2.396 1.00 0.00 O ATOM 0 H TYR A 18 1.213 -6.106 2.361 1.00 0.00 H new ATOM 0 HA TYR A 18 0.391 -5.259 -0.333 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.596 -7.541 1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.383 -7.072 -0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.840 -8.392 1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.716 -8.008 -2.100 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.320 -9.927 0.078 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.733 -9.586 -3.358 1.00 0.00 H new ATOM 0 HH TYR A 18 2.579 -10.886 -3.299 1.00 0.00 H new ATOM 352 N LEU A 26 -2.883 3.686 0.872 1.00 0.00 N ATOM 353 CA LEU A 26 -1.724 3.220 0.098 1.00 0.00 C ATOM 354 C LEU A 26 -0.849 4.388 -0.387 1.00 0.00 C ATOM 355 O LEU A 26 0.377 4.306 -0.313 1.00 0.00 O ATOM 356 CB LEU A 26 -2.212 2.368 -1.091 1.00 0.00 C ATOM 357 CG LEU A 26 -1.086 1.875 -2.026 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.093 0.967 -1.300 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.680 1.118 -3.213 1.00 0.00 C ATOM 0 HA LEU A 26 -1.099 2.609 0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.752 1.503 -0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.922 2.953 -1.675 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.549 2.758 -2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.681 0.644 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.365 1.514 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.616 0.094 -0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.876 0.775 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.245 0.259 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.343 1.779 -3.771 1.00 0.00 H new ATOM 371 N GLN A 27 -1.458 5.498 -0.821 1.00 0.00 N ATOM 372 CA GLN A 27 -0.720 6.713 -1.189 1.00 0.00 C ATOM 373 C GLN A 27 0.166 7.217 -0.041 1.00 0.00 C ATOM 374 O GLN A 27 1.320 7.570 -0.276 1.00 0.00 O ATOM 375 CB GLN A 27 -1.699 7.819 -1.613 1.00 0.00 C ATOM 376 CG GLN A 27 -2.327 7.591 -2.994 1.00 0.00 C ATOM 377 CD GLN A 27 -1.299 7.574 -4.125 1.00 0.00 C ATOM 378 OE1 GLN A 27 -1.047 6.558 -4.759 1.00 0.00 O ATOM 379 NE2 GLN A 27 -0.657 8.685 -4.419 1.00 0.00 N ATOM 0 H GLN A 27 -2.469 5.580 -0.927 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.069 6.458 -2.025 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.493 7.893 -0.870 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.175 8.775 -1.615 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.868 6.645 -2.989 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.059 8.375 -3.188 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.855 9.541 -3.901 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.038 8.690 -5.165 1.00 0.00 H new ATOM 388 N ARG A 28 -0.327 7.179 1.205 1.00 0.00 N ATOM 389 CA ARG A 28 0.430 7.584 2.409 1.00 0.00 C ATOM 390 C ARG A 28 1.608 6.643 2.671 1.00 0.00 C ATOM 391 O ARG A 28 2.718 7.107 2.922 1.00 0.00 O ATOM 392 CB ARG A 28 -0.478 7.661 3.656 1.00 0.00 C ATOM 393 CG ARG A 28 -1.889 8.223 3.430 1.00 0.00 C ATOM 394 CD ARG A 28 -1.927 9.633 2.831 1.00 0.00 C ATOM 395 NE ARG A 28 -3.296 9.957 2.386 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.840 11.152 2.258 1.00 0.00 C ATOM 397 NH1 ARG A 28 -3.192 12.249 2.529 1.00 0.00 N ATOM 398 NH2 ARG A 28 -5.068 11.263 1.841 1.00 0.00 N ATOM 0 H ARG A 28 -1.274 6.863 1.413 1.00 0.00 H new ATOM 0 HA ARG A 28 0.823 8.582 2.213 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.571 6.659 4.075 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.020 8.276 4.406 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.433 7.548 2.770 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.419 8.233 4.383 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.595 10.360 3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.238 9.698 1.989 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.892 9.164 2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.226 12.204 2.854 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.650 13.153 2.416 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.607 10.427 1.614 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.491 12.186 1.741 1.00 0.00 H new ATOM 412 N HIS A 29 1.386 5.333 2.546 1.00 0.00 N ATOM 413 CA HIS A 29 2.428 4.306 2.680 1.00 0.00 C ATOM 414 C HIS A 29 3.537 4.455 1.619 1.00 0.00 C ATOM 415 O HIS A 29 4.716 4.270 1.918 1.00 0.00 O ATOM 416 CB HIS A 29 1.762 2.921 2.611 1.00 0.00 C ATOM 417 CG HIS A 29 2.737 1.781 2.743 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.193 1.229 3.919 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.341 1.103 1.720 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.053 0.244 3.622 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.210 0.140 2.278 1.00 0.00 N ATOM 0 H HIS A 29 0.463 4.947 2.346 1.00 0.00 H new ATOM 0 HA HIS A 29 2.923 4.428 3.644 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.016 2.845 3.402 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.232 2.828 1.663 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.922 1.520 4.858 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.181 1.275 0.666 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.551 -0.379 4.350 1.00 0.00 H new ATOM 429 N ILE A 30 3.185 4.840 0.390 1.00 0.00 N ATOM 430 CA ILE A 30 4.145 5.075 -0.698 1.00 0.00 C ATOM 431 C ILE A 30 4.899 6.394 -0.515 1.00 0.00 C ATOM 432 O ILE A 30 6.128 6.413 -0.552 1.00 0.00 O ATOM 433 CB ILE A 30 3.419 5.012 -2.054 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.019 3.550 -2.344 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.310 5.580 -3.170 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.080 3.436 -3.543 1.00 0.00 C ATOM 0 H ILE A 30 2.215 5.000 0.116 1.00 0.00 H new ATOM 0 HA ILE A 30 4.898 4.287 -0.673 1.00 0.00 H new ATOM 0 HB ILE A 30 2.517 5.623 -2.016 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.916 2.960 -2.530 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.535 3.126 -1.464 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.780 5.527 -4.121 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.554 6.619 -2.948 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.229 4.997 -3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.826 2.389 -3.708 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.170 4.003 -3.348 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.573 3.834 -4.430 1.00 0.00 H new ATOM 448 N TRP A 31 4.182 7.488 -0.259 1.00 0.00 N ATOM 449 CA TRP A 31 4.783 8.792 0.057 1.00 0.00 C ATOM 450 C TRP A 31 5.751 8.720 1.253 1.00 0.00 C ATOM 451 O TRP A 31 6.732 9.463 1.300 1.00 0.00 O ATOM 452 CB TRP A 31 3.666 9.817 0.302 1.00 0.00 C ATOM 453 CG TRP A 31 2.933 10.279 -0.924 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.470 10.391 -2.160 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.545 10.726 -1.057 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.517 10.839 -3.046 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.311 11.073 -2.423 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.463 10.888 -0.163 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.072 11.548 -2.880 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.787 11.362 -0.610 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.986 11.690 -1.964 1.00 0.00 C ATOM 0 H TRP A 31 3.162 7.499 -0.264 1.00 0.00 H new ATOM 0 HA TRP A 31 5.384 9.107 -0.796 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.944 9.383 0.994 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.097 10.688 0.796 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.495 10.163 -2.414 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.683 10.980 -4.042 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.596 10.644 0.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.067 11.801 -3.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.599 11.474 0.093 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.948 12.050 -2.299 1.00 0.00 H new ATOM 472 N ALA A 32 5.542 7.777 2.174 1.00 0.00 N ATOM 473 CA ALA A 32 6.456 7.510 3.285 1.00 0.00 C ATOM 474 C ALA A 32 7.777 6.852 2.832 1.00 0.00 C ATOM 475 O ALA A 32 8.845 7.239 3.314 1.00 0.00 O ATOM 476 CB ALA A 32 5.724 6.647 4.318 1.00 0.00 C ATOM 0 H ALA A 32 4.722 7.170 2.169 1.00 0.00 H new ATOM 0 HA ALA A 32 6.747 8.461 3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.390 6.437 5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.844 7.180 4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.416 5.709 3.856 1.00 0.00 H new ATOM 482 N HIS A 33 7.741 5.922 1.868 1.00 0.00 N ATOM 483 CA HIS A 33 8.949 5.373 1.232 1.00 0.00 C ATOM 484 C HIS A 33 9.698 6.430 0.396 1.00 0.00 C ATOM 485 O HIS A 33 10.930 6.441 0.369 1.00 0.00 O ATOM 486 CB HIS A 33 8.591 4.170 0.348 1.00 0.00 C ATOM 487 CG HIS A 33 8.130 2.945 1.095 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.887 2.182 1.953 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.945 2.288 0.915 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.185 1.088 2.283 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.987 1.082 1.649 1.00 0.00 N ATOM 0 H HIS A 33 6.873 5.528 1.506 1.00 0.00 H new ATOM 0 HA HIS A 33 9.614 5.051 2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.807 4.470 -0.347 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.463 3.906 -0.250 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.117 2.633 0.313 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.527 0.319 2.960 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.268 0.360 1.693 1.00 0.00 H new ATOM 499 N GLU A 34 8.973 7.363 -0.228 1.00 0.00 N ATOM 500 CA GLU A 34 9.541 8.542 -0.904 1.00 0.00 C ATOM 501 C GLU A 34 10.051 9.638 0.064 1.00 0.00 C ATOM 502 O GLU A 34 10.624 10.636 -0.378 1.00 0.00 O ATOM 503 CB GLU A 34 8.524 9.121 -1.905 1.00 0.00 C ATOM 504 CG GLU A 34 8.239 8.168 -3.071 1.00 0.00 C ATOM 505 CD GLU A 34 7.418 8.882 -4.164 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.171 8.941 -4.053 1.00 0.00 O ATOM 507 OE2 GLU A 34 8.019 9.406 -5.135 1.00 0.00 O ATOM 0 H GLU A 34 7.955 7.323 -0.281 1.00 0.00 H new ATOM 0 HA GLU A 34 10.424 8.193 -1.439 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.592 9.342 -1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.902 10.066 -2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.178 7.807 -3.491 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.694 7.295 -2.710 1.00 0.00 H new ATOM 514 N GLY A 35 9.880 9.466 1.382 1.00 0.00 N ATOM 515 CA GLY A 35 10.395 10.373 2.418 1.00 0.00 C ATOM 516 C GLY A 35 9.629 11.699 2.564 1.00 0.00 C ATOM 517 O GLY A 35 10.185 12.675 3.075 1.00 0.00 O ATOM 0 H GLY A 35 9.367 8.673 1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.376 9.853 3.376 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.439 10.597 2.197 1.00 0.00 H new