USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 171 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 156:sc= 0.0353 USER MOD Set 1.2: A 15 CYS SG : rot -48:sc= 0.457 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -3.23! K(o=-3.5!,f=-5.4) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.755 X(o=-3.5,f=-3.9) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -161:sc= 0.13 (180deg=0) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.122 USER MOD Single : A 10 MET CE :methyl -143:sc= -7.31! (180deg=-12.4!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.436 -7.576 -3.963 1.00 0.00 N ATOM 101 CA MET A 10 -6.602 -6.625 -4.688 1.00 0.00 C ATOM 102 C MET A 10 -5.195 -6.577 -4.102 1.00 0.00 C ATOM 103 O MET A 10 -5.018 -6.363 -2.902 1.00 0.00 O ATOM 104 CB MET A 10 -7.230 -5.230 -4.650 1.00 0.00 C ATOM 105 CG MET A 10 -6.876 -4.371 -5.854 1.00 0.00 C ATOM 106 SD MET A 10 -5.097 -4.239 -6.113 1.00 0.00 S ATOM 107 CE MET A 10 -4.560 -3.679 -4.498 1.00 0.00 C ATOM 0 HA MET A 10 -6.534 -6.957 -5.724 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.314 -5.330 -4.591 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.907 -4.720 -3.742 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.339 -4.794 -6.746 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.295 -3.374 -5.720 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.744 -2.966 -4.613 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.392 -3.198 -3.984 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.217 -4.532 -3.913 1.00 0.00 H new ATOM 117 N LYS A 11 -4.196 -6.779 -4.954 1.00 0.00 N ATOM 118 CA LYS A 11 -2.804 -6.758 -4.521 1.00 0.00 C ATOM 119 C LYS A 11 -2.140 -5.435 -4.887 1.00 0.00 C ATOM 120 O LYS A 11 -2.234 -4.975 -6.025 1.00 0.00 O ATOM 121 CB LYS A 11 -2.034 -7.919 -5.155 1.00 0.00 C ATOM 122 CG LYS A 11 -0.584 -8.003 -4.709 1.00 0.00 C ATOM 123 CD LYS A 11 -0.430 -8.878 -3.476 1.00 0.00 C ATOM 124 CE LYS A 11 0.923 -9.572 -3.451 1.00 0.00 C ATOM 125 NZ LYS A 11 0.877 -10.902 -4.119 1.00 0.00 N ATOM 0 H LYS A 11 -4.325 -6.959 -5.950 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.785 -6.866 -3.437 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.536 -8.855 -4.908 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.066 -7.816 -6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.024 -8.404 -5.520 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.210 -7.002 -4.495 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.544 -8.269 -2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.224 -9.625 -3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.663 -8.943 -3.946 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.249 -9.696 -2.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.691 -11.472 -3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.004 -11.390 -3.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.912 -10.774 -5.150 1.00 0.00 H new ATOM 139 N CYS A 12 -1.466 -4.827 -3.916 1.00 0.00 N ATOM 140 CA CYS A 12 -0.785 -3.557 -4.135 1.00 0.00 C ATOM 141 C CYS A 12 0.272 -3.688 -5.228 1.00 0.00 C ATOM 142 O CYS A 12 1.050 -4.642 -5.262 1.00 0.00 O ATOM 143 CB CYS A 12 -0.136 -3.072 -2.838 1.00 0.00 C ATOM 144 SG CYS A 12 0.637 -1.427 -2.963 1.00 0.00 S ATOM 0 H CYS A 12 -1.377 -5.194 -2.969 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.527 -2.826 -4.457 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.892 -3.048 -2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.620 -3.794 -2.530 1.00 0.00 H new ATOM 0 HG CYS A 12 0.690 -0.882 -1.784 1.00 0.00 H new ATOM 149 N PRO A 13 0.302 -2.708 -6.143 1.00 0.00 N ATOM 150 CA PRO A 13 1.258 -2.690 -7.253 1.00 0.00 C ATOM 151 C PRO A 13 2.686 -2.430 -6.784 1.00 0.00 C ATOM 152 O PRO A 13 3.644 -2.655 -7.525 1.00 0.00 O ATOM 153 CB PRO A 13 0.764 -1.537 -8.129 1.00 0.00 C ATOM 154 CG PRO A 13 0.026 -0.641 -7.195 1.00 0.00 C ATOM 155 CD PRO A 13 -0.596 -1.541 -6.164 1.00 0.00 C ATOM 0 HA PRO A 13 1.299 -3.648 -7.771 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.596 -1.016 -8.603 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.116 -1.897 -8.928 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.700 0.078 -6.730 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.736 -0.068 -7.724 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.649 -1.058 -5.189 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.613 -1.822 -6.437 1.00 0.00 H new ATOM 163 N TYR A 14 2.821 -1.955 -5.551 1.00 0.00 N ATOM 164 CA TYR A 14 4.132 -1.662 -4.984 1.00 0.00 C ATOM 165 C TYR A 14 4.563 -2.757 -4.014 1.00 0.00 C ATOM 166 O TYR A 14 5.538 -3.470 -4.257 1.00 0.00 O ATOM 167 CB TYR A 14 4.111 -0.310 -4.268 1.00 0.00 C ATOM 168 CG TYR A 14 4.152 0.874 -5.208 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.986 1.387 -5.762 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.358 1.478 -5.543 1.00 0.00 C ATOM 171 CE1 TYR A 14 3.019 2.468 -6.622 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.400 2.560 -6.400 1.00 0.00 C ATOM 173 CZ TYR A 14 4.229 3.052 -6.937 1.00 0.00 C ATOM 174 OH TYR A 14 4.267 4.129 -7.793 1.00 0.00 O ATOM 0 H TYR A 14 2.039 -1.765 -4.925 1.00 0.00 H new ATOM 0 HA TYR A 14 4.852 -1.622 -5.801 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.211 -0.246 -3.656 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.962 -0.254 -3.590 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.037 0.933 -5.516 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.278 1.095 -5.126 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.103 2.854 -7.045 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.346 3.019 -6.649 1.00 0.00 H new ATOM 0 HH TYR A 14 5.195 4.422 -7.909 1.00 0.00 H new ATOM 184 N CYS A 15 3.830 -2.886 -2.914 1.00 0.00 N ATOM 185 CA CYS A 15 4.134 -3.893 -1.905 1.00 0.00 C ATOM 186 C CYS A 15 3.229 -5.112 -2.063 1.00 0.00 C ATOM 187 O CYS A 15 2.330 -5.125 -2.904 1.00 0.00 O ATOM 188 CB CYS A 15 3.975 -3.305 -0.502 1.00 0.00 C ATOM 189 SG CYS A 15 2.245 -3.054 0.008 1.00 0.00 S ATOM 0 H CYS A 15 3.020 -2.305 -2.698 1.00 0.00 H new ATOM 0 HA CYS A 15 5.168 -4.209 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.461 -3.967 0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.497 -2.349 -0.459 1.00 0.00 H new ATOM 0 HG CYS A 15 1.596 -2.449 -0.942 1.00 0.00 H new ATOM 194 N ASP A 16 3.472 -6.132 -1.248 1.00 0.00 N ATOM 195 CA ASP A 16 2.679 -7.355 -1.296 1.00 0.00 C ATOM 196 C ASP A 16 1.697 -7.411 -0.129 1.00 0.00 C ATOM 197 O ASP A 16 1.999 -7.974 0.923 1.00 0.00 O ATOM 198 CB ASP A 16 3.591 -8.582 -1.270 1.00 0.00 C ATOM 199 CG ASP A 16 4.530 -8.630 -2.459 1.00 0.00 C ATOM 200 OD1 ASP A 16 4.167 -8.088 -3.524 1.00 0.00 O ATOM 201 OD2 ASP A 16 5.628 -9.210 -2.326 1.00 0.00 O ATOM 0 H ASP A 16 4.212 -6.137 -0.546 1.00 0.00 H new ATOM 0 HA ASP A 16 2.111 -7.354 -2.227 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.175 -8.578 -0.350 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.980 -9.485 -1.256 1.00 0.00 H new ATOM 206 N PHE A 17 0.521 -6.824 -0.323 1.00 0.00 N ATOM 207 CA PHE A 17 -0.504 -6.805 0.713 1.00 0.00 C ATOM 208 C PHE A 17 -1.890 -6.607 0.104 1.00 0.00 C ATOM 209 O PHE A 17 -2.085 -5.746 -0.754 1.00 0.00 O ATOM 210 CB PHE A 17 -0.217 -5.694 1.725 1.00 0.00 C ATOM 211 CG PHE A 17 -0.732 -5.991 3.104 1.00 0.00 C ATOM 212 CD1 PHE A 17 -2.041 -5.693 3.448 1.00 0.00 C ATOM 213 CD2 PHE A 17 0.091 -6.570 4.057 1.00 0.00 C ATOM 214 CE1 PHE A 17 -2.518 -5.964 4.717 1.00 0.00 C ATOM 215 CE2 PHE A 17 -0.380 -6.844 5.327 1.00 0.00 C ATOM 216 CZ PHE A 17 -1.687 -6.542 5.657 1.00 0.00 C ATOM 0 H PHE A 17 0.254 -6.355 -1.189 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.485 -7.767 1.225 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.859 -5.529 1.776 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.666 -4.766 1.370 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.696 -5.244 2.716 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.113 -6.810 3.804 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.539 -5.724 4.973 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.273 -7.294 6.061 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.058 -6.757 6.648 1.00 0.00 H new ATOM 226 N TYR A 18 -2.847 -7.411 0.554 1.00 0.00 N ATOM 227 CA TYR A 18 -4.213 -7.328 0.052 1.00 0.00 C ATOM 228 C TYR A 18 -5.066 -6.428 0.941 1.00 0.00 C ATOM 229 O TYR A 18 -5.088 -6.583 2.162 1.00 0.00 O ATOM 230 CB TYR A 18 -4.836 -8.723 -0.028 1.00 0.00 C ATOM 231 CG TYR A 18 -4.059 -9.684 -0.899 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.156 -9.630 -2.284 1.00 0.00 C ATOM 233 CD2 TYR A 18 -3.227 -10.644 -0.337 1.00 0.00 C ATOM 234 CE1 TYR A 18 -3.448 -10.507 -3.084 1.00 0.00 C ATOM 235 CE2 TYR A 18 -2.515 -11.524 -1.129 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.629 -11.452 -2.501 1.00 0.00 C ATOM 237 OH TYR A 18 -1.922 -12.326 -3.295 1.00 0.00 O ATOM 0 H TYR A 18 -2.702 -8.127 1.265 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.180 -6.895 -0.948 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.911 -9.137 0.978 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.852 -8.637 -0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.795 -8.890 -2.743 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.135 -10.703 0.737 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.535 -10.453 -4.159 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.873 -12.264 -0.676 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.393 -12.926 -2.730 1.00 0.00 H new ATOM 247 N PHE A 19 -5.768 -5.486 0.319 1.00 0.00 N ATOM 248 CA PHE A 19 -6.623 -4.560 1.052 1.00 0.00 C ATOM 249 C PHE A 19 -8.084 -4.997 0.982 1.00 0.00 C ATOM 250 O PHE A 19 -8.459 -5.814 0.141 1.00 0.00 O ATOM 251 CB PHE A 19 -6.475 -3.144 0.492 1.00 0.00 C ATOM 252 CG PHE A 19 -5.278 -2.410 1.025 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.046 -2.522 0.402 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.386 -1.609 2.150 1.00 0.00 C ATOM 255 CE1 PHE A 19 -2.943 -1.848 0.890 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.286 -0.932 2.643 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.063 -1.053 2.012 1.00 0.00 C ATOM 0 H PHE A 19 -5.761 -5.344 -0.691 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.310 -4.565 2.096 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.404 -3.197 -0.594 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.374 -2.574 0.725 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.946 -3.144 -0.476 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.340 -1.512 2.647 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.988 -1.943 0.394 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.383 -0.309 3.520 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.202 -0.526 2.396 1.00 0.00 H new ATOM 338 N ASP A 25 -9.151 3.906 -0.185 1.00 0.00 N ATOM 339 CA ASP A 25 -8.188 3.333 0.748 1.00 0.00 C ATOM 340 C ASP A 25 -6.914 2.911 0.023 1.00 0.00 C ATOM 341 O ASP A 25 -5.805 3.177 0.489 1.00 0.00 O ATOM 342 CB ASP A 25 -8.799 2.132 1.471 1.00 0.00 C ATOM 343 CG ASP A 25 -8.679 0.851 0.669 1.00 0.00 C ATOM 344 OD1 ASP A 25 -9.267 0.782 -0.431 1.00 0.00 O ATOM 345 OD2 ASP A 25 -7.997 -0.083 1.141 1.00 0.00 O ATOM 0 HA ASP A 25 -7.931 4.097 1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.305 2.002 2.434 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.851 2.332 1.676 1.00 0.00 H new ATOM 350 N LEU A 26 -7.079 2.252 -1.119 1.00 0.00 N ATOM 351 CA LEU A 26 -5.942 1.793 -1.909 1.00 0.00 C ATOM 352 C LEU A 26 -5.221 2.968 -2.560 1.00 0.00 C ATOM 353 O LEU A 26 -3.992 2.995 -2.625 1.00 0.00 O ATOM 354 CB LEU A 26 -6.407 0.806 -2.982 1.00 0.00 C ATOM 355 CG LEU A 26 -5.330 0.307 -3.946 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.288 -0.515 -3.203 1.00 0.00 C ATOM 357 CD2 LEU A 26 -5.955 -0.510 -5.067 1.00 0.00 C ATOM 0 H LEU A 26 -7.989 2.024 -1.518 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.245 1.290 -1.239 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.850 -0.057 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.197 1.279 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.835 1.172 -4.386 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.530 -0.862 -3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.818 0.101 -2.436 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.768 -1.374 -2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.174 -0.857 -5.743 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.477 -1.369 -4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.663 0.109 -5.618 1.00 0.00 H new ATOM 369 N GLN A 27 -5.993 3.938 -3.039 1.00 0.00 N ATOM 370 CA GLN A 27 -5.426 5.117 -3.684 1.00 0.00 C ATOM 371 C GLN A 27 -4.502 5.867 -2.731 1.00 0.00 C ATOM 372 O GLN A 27 -3.399 6.266 -3.106 1.00 0.00 O ATOM 373 CB GLN A 27 -6.542 6.045 -4.167 1.00 0.00 C ATOM 374 CG GLN A 27 -7.382 5.454 -5.288 1.00 0.00 C ATOM 375 CD GLN A 27 -6.714 5.572 -6.643 1.00 0.00 C ATOM 376 OE1 GLN A 27 -5.855 4.764 -6.997 1.00 0.00 O ATOM 377 NE2 GLN A 27 -7.106 6.582 -7.411 1.00 0.00 N ATOM 0 H GLN A 27 -7.012 3.931 -2.993 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.841 4.786 -4.542 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.192 6.287 -3.326 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.102 6.982 -4.509 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.578 4.403 -5.074 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.348 5.959 -5.318 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.821 7.228 -7.078 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.692 6.711 -8.334 1.00 0.00 H new ATOM 386 N ARG A 28 -4.958 6.055 -1.497 1.00 0.00 N ATOM 387 CA ARG A 28 -4.172 6.759 -0.491 1.00 0.00 C ATOM 388 C ARG A 28 -2.965 5.929 -0.065 1.00 0.00 C ATOM 389 O ARG A 28 -1.918 6.472 0.288 1.00 0.00 O ATOM 390 CB ARG A 28 -5.038 7.083 0.729 1.00 0.00 C ATOM 391 CG ARG A 28 -5.461 5.854 1.518 1.00 0.00 C ATOM 392 CD ARG A 28 -6.059 6.236 2.863 1.00 0.00 C ATOM 393 NE ARG A 28 -6.613 5.080 3.563 1.00 0.00 N ATOM 394 CZ ARG A 28 -6.820 5.044 4.875 1.00 0.00 C ATOM 395 NH1 ARG A 28 -6.519 6.095 5.625 1.00 0.00 N ATOM 396 NH2 ARG A 28 -7.328 3.956 5.438 1.00 0.00 N ATOM 0 H ARG A 28 -5.868 5.730 -1.170 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.814 7.689 -0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.487 7.755 1.387 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.929 7.618 0.400 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.190 5.284 0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.599 5.205 1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.292 6.701 3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.842 6.979 2.714 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.854 4.255 3.014 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.128 6.933 5.195 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.679 6.065 6.632 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.560 3.146 4.864 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.486 3.930 6.445 1.00 0.00 H new ATOM 410 N HIS A 29 -3.118 4.609 -0.102 1.00 0.00 N ATOM 411 CA HIS A 29 -2.040 3.703 0.280 1.00 0.00 C ATOM 412 C HIS A 29 -0.916 3.732 -0.751 1.00 0.00 C ATOM 413 O HIS A 29 0.257 3.860 -0.400 1.00 0.00 O ATOM 414 CB HIS A 29 -2.573 2.278 0.432 1.00 0.00 C ATOM 415 CG HIS A 29 -1.495 1.243 0.523 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.643 1.137 1.602 1.00 0.00 N ATOM 417 CD2 HIS A 29 -1.135 0.262 -0.337 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.197 0.137 1.400 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.081 -0.411 0.231 1.00 0.00 N ATOM 0 H HIS A 29 -3.978 4.143 -0.392 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.640 4.037 1.237 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.194 2.224 1.327 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.217 2.047 -0.417 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.659 1.737 2.427 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.592 0.048 -1.292 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.978 -0.178 2.076 1.00 0.00 H new ATOM 427 N ILE A 30 -1.283 3.610 -2.022 1.00 0.00 N ATOM 428 CA ILE A 30 -0.305 3.622 -3.103 1.00 0.00 C ATOM 429 C ILE A 30 0.419 4.963 -3.174 1.00 0.00 C ATOM 430 O ILE A 30 1.640 5.028 -3.033 1.00 0.00 O ATOM 431 CB ILE A 30 -0.967 3.336 -4.464 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.604 1.945 -4.463 1.00 0.00 C ATOM 433 CG2 ILE A 30 0.055 3.456 -5.585 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.395 1.643 -5.716 1.00 0.00 C ATOM 0 H ILE A 30 -2.250 3.502 -2.329 1.00 0.00 H new ATOM 0 HA ILE A 30 0.416 2.834 -2.886 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.751 4.074 -4.633 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.821 1.196 -4.348 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.261 1.855 -3.598 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.427 3.251 -6.541 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.467 4.465 -5.595 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.859 2.738 -5.423 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.818 0.641 -5.647 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.200 2.370 -5.822 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.738 1.700 -6.584 1.00 0.00 H new ATOM 446 N TRP A 31 -0.342 6.029 -3.392 1.00 0.00 N ATOM 447 CA TRP A 31 0.227 7.369 -3.480 1.00 0.00 C ATOM 448 C TRP A 31 1.265 7.592 -2.386 1.00 0.00 C ATOM 449 O TRP A 31 2.220 8.347 -2.568 1.00 0.00 O ATOM 450 CB TRP A 31 -0.877 8.422 -3.376 1.00 0.00 C ATOM 451 CG TRP A 31 -1.461 8.803 -4.702 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.802 8.887 -5.895 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.823 9.154 -4.969 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.672 9.269 -6.888 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.918 9.438 -6.346 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.972 9.254 -4.181 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -4.116 9.816 -6.947 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -5.160 9.630 -4.779 1.00 0.00 C ATOM 459 CH2 TRP A 31 -5.225 9.906 -6.151 1.00 0.00 C ATOM 0 H TRP A 31 -1.354 5.992 -3.511 1.00 0.00 H new ATOM 0 HA TRP A 31 0.720 7.465 -4.447 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.671 8.043 -2.733 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.475 9.313 -2.895 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.249 8.683 -6.037 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.429 9.405 -7.869 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.933 9.041 -3.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.168 10.031 -8.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.054 9.712 -4.178 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.169 10.195 -6.589 1.00 0.00 H new ATOM 470 N ALA A 32 1.073 6.931 -1.250 1.00 0.00 N ATOM 471 CA ALA A 32 1.994 7.056 -0.127 1.00 0.00 C ATOM 472 C ALA A 32 3.357 6.463 -0.467 1.00 0.00 C ATOM 473 O ALA A 32 4.388 7.117 -0.303 1.00 0.00 O ATOM 474 CB ALA A 32 1.416 6.381 1.108 1.00 0.00 C ATOM 0 H ALA A 32 0.287 6.303 -1.083 1.00 0.00 H new ATOM 0 HA ALA A 32 2.130 8.117 0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.115 6.482 1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.469 6.852 1.371 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.250 5.324 0.901 1.00 0.00 H new ATOM 480 N HIS A 33 3.356 5.222 -0.941 1.00 0.00 N ATOM 481 CA HIS A 33 4.594 4.541 -1.304 1.00 0.00 C ATOM 482 C HIS A 33 5.583 5.513 -1.939 1.00 0.00 C ATOM 483 O HIS A 33 6.708 5.665 -1.466 1.00 0.00 O ATOM 484 CB HIS A 33 4.303 3.389 -2.267 1.00 0.00 C ATOM 485 CG HIS A 33 3.971 2.101 -1.578 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.901 1.358 -0.882 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.802 1.427 -1.479 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.318 0.281 -0.387 1.00 0.00 C ATOM 489 NE2 HIS A 33 3.044 0.299 -0.734 1.00 0.00 N ATOM 0 H HIS A 33 2.512 4.667 -1.083 1.00 0.00 H new ATOM 0 HA HIS A 33 5.040 4.140 -0.394 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.473 3.669 -2.915 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.170 3.235 -2.909 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.855 1.721 -1.906 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.801 -0.485 0.202 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.352 -0.409 -0.489 1.00 0.00 H new ATOM 497 N GLU A 34 5.154 6.169 -3.013 1.00 0.00 N ATOM 498 CA GLU A 34 6.004 7.125 -3.713 1.00 0.00 C ATOM 499 C GLU A 34 6.435 8.254 -2.781 1.00 0.00 C ATOM 500 O GLU A 34 7.616 8.590 -2.700 1.00 0.00 O ATOM 501 CB GLU A 34 5.269 7.702 -4.925 1.00 0.00 C ATOM 502 CG GLU A 34 5.191 6.745 -6.102 1.00 0.00 C ATOM 503 CD GLU A 34 6.519 6.589 -6.817 1.00 0.00 C ATOM 504 OE1 GLU A 34 6.834 7.442 -7.674 1.00 0.00 O ATOM 505 OE2 GLU A 34 7.243 5.616 -6.520 1.00 0.00 O ATOM 0 H GLU A 34 4.224 6.056 -3.417 1.00 0.00 H new ATOM 0 HA GLU A 34 6.895 6.598 -4.054 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.258 7.981 -4.627 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.772 8.615 -5.243 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.855 5.769 -5.750 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.442 7.104 -6.808 1.00 0.00 H new ATOM 512 N GLY A 35 5.467 8.836 -2.079 1.00 0.00 N ATOM 513 CA GLY A 35 5.766 9.920 -1.162 1.00 0.00 C ATOM 514 C GLY A 35 4.858 11.117 -1.365 1.00 0.00 C ATOM 515 O GLY A 35 5.330 12.239 -1.552 1.00 0.00 O ATOM 0 H GLY A 35 4.482 8.576 -2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.667 9.563 -0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.803 10.228 -1.294 1.00 0.00 H new ATOM 519 N VAL A 36 3.551 10.880 -1.331 1.00 0.00 N ATOM 520 CA VAL A 36 2.575 11.947 -1.513 1.00 0.00 C ATOM 521 C VAL A 36 1.845 12.253 -0.210 1.00 0.00 C ATOM 522 O VAL A 36 1.565 11.355 0.583 1.00 0.00 O ATOM 523 CB VAL A 36 1.541 11.583 -2.595 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.665 12.783 -2.923 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.237 11.064 -3.844 1.00 0.00 C ATOM 0 H VAL A 36 3.143 9.957 -1.179 1.00 0.00 H new ATOM 0 HA VAL A 36 3.128 12.831 -1.832 1.00 0.00 H new ATOM 0 HB VAL A 36 0.900 10.791 -2.208 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.059 12.506 -3.689 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.138 13.105 -2.025 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.288 13.599 -3.290 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.491 10.812 -4.598 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.903 11.833 -4.236 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.816 10.175 -3.595 1.00 0.00 H new