USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 182 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 Single : A 19 MET CE :methyl 160:sc= -1.41 (180deg=-2.37!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.233 K(o=-0.23,f=-1.3) USER MOD Single : A 28 TYR OH : rot -100:sc= -5.13! USER MOD Single : A 31 ASN : amide:sc= -5.87! C(o=-5.9!,f=-17!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.285 X(o=-0.28,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.852 USER MOD Single : A 37 THR OG1 : rot 60:sc= 1.06 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.809 -4.129 0.800 1.00 0.00 N ATOM 143 CA PRO A 14 -8.234 -4.416 0.496 1.00 0.00 C ATOM 144 C PRO A 14 -8.622 -3.839 -0.870 1.00 0.00 C ATOM 145 O PRO A 14 -7.776 -3.520 -1.682 1.00 0.00 O ATOM 146 CB PRO A 14 -8.990 -3.711 1.618 1.00 0.00 C ATOM 147 CG PRO A 14 -8.075 -2.623 2.081 1.00 0.00 C ATOM 148 CD PRO A 14 -6.665 -3.095 1.835 1.00 0.00 C ATOM 0 HA PRO A 14 -8.452 -5.483 0.445 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.936 -3.305 1.261 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.225 -4.400 2.429 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.272 -1.698 1.539 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.232 -2.412 3.139 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.025 -2.280 1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.216 -3.499 2.742 1.00 0.00 H new ATOM 156 N ALA A 15 -9.893 -3.703 -1.128 1.00 0.00 N ATOM 157 CA ALA A 15 -10.336 -3.150 -2.440 1.00 0.00 C ATOM 158 C ALA A 15 -10.096 -1.639 -2.489 1.00 0.00 C ATOM 159 O ALA A 15 -9.741 -1.023 -1.504 1.00 0.00 O ATOM 160 CB ALA A 15 -11.832 -3.457 -2.517 1.00 0.00 C ATOM 0 H ALA A 15 -10.646 -3.951 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.787 -3.585 -3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.233 -3.080 -3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.985 -4.535 -2.463 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.346 -2.976 -1.685 1.00 0.00 H new ATOM 166 N GLY A 16 -10.287 -1.036 -3.633 1.00 0.00 N ATOM 167 CA GLY A 16 -10.068 0.434 -3.749 1.00 0.00 C ATOM 168 C GLY A 16 -8.591 0.765 -3.506 1.00 0.00 C ATOM 169 O GLY A 16 -8.229 1.907 -3.302 1.00 0.00 O ATOM 0 H GLY A 16 -10.585 -1.499 -4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.368 0.778 -4.739 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.691 0.961 -3.026 1.00 0.00 H new ATOM 173 N TRP A 17 -7.732 -0.222 -3.521 1.00 0.00 N ATOM 174 CA TRP A 17 -6.285 0.047 -3.285 1.00 0.00 C ATOM 175 C TRP A 17 -5.475 -0.216 -4.556 1.00 0.00 C ATOM 176 O TRP A 17 -5.797 -1.089 -5.337 1.00 0.00 O ATOM 177 CB TRP A 17 -5.886 -0.939 -2.192 1.00 0.00 C ATOM 178 CG TRP A 17 -5.978 -0.261 -0.869 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.046 -0.308 -0.044 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.986 0.569 -0.213 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.769 0.440 1.086 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.507 1.002 1.029 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.694 0.983 -0.572 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.768 1.818 1.885 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.949 1.803 0.284 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.482 2.221 1.508 1.00 0.00 C ATOM 0 H TRP A 17 -7.971 -1.200 -3.686 1.00 0.00 H new ATOM 0 HA TRP A 17 -6.099 1.083 -3.002 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.540 -1.811 -2.214 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.871 -1.298 -2.361 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.965 -0.842 -0.235 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.416 0.562 1.865 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.272 0.667 -1.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.184 2.136 2.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.956 2.115 -0.003 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.901 2.855 2.162 1.00 0.00 H new ATOM 197 N GLU A 18 -4.425 0.529 -4.772 1.00 0.00 N ATOM 198 CA GLU A 18 -3.607 0.306 -5.999 1.00 0.00 C ATOM 199 C GLU A 18 -2.112 0.404 -5.697 1.00 0.00 C ATOM 200 O GLU A 18 -1.553 1.487 -5.671 1.00 0.00 O ATOM 201 CB GLU A 18 -4.005 1.430 -6.958 1.00 0.00 C ATOM 202 CG GLU A 18 -4.642 0.832 -8.212 1.00 0.00 C ATOM 203 CD GLU A 18 -6.039 0.306 -7.875 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.620 0.796 -6.920 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.504 -0.576 -8.578 1.00 0.00 O ATOM 0 H GLU A 18 -4.100 1.276 -4.158 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.785 -0.687 -6.411 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.706 2.107 -6.470 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.128 2.019 -7.228 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.706 1.587 -8.996 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.021 0.024 -8.598 1.00 0.00 H new ATOM 212 N MET A 19 -1.443 -0.706 -5.500 1.00 0.00 N ATOM 213 CA MET A 19 0.016 -0.619 -5.251 1.00 0.00 C ATOM 214 C MET A 19 0.668 -0.031 -6.494 1.00 0.00 C ATOM 215 O MET A 19 0.575 -0.574 -7.577 1.00 0.00 O ATOM 216 CB MET A 19 0.525 -2.038 -5.012 1.00 0.00 C ATOM 217 CG MET A 19 0.121 -2.955 -6.174 1.00 0.00 C ATOM 218 SD MET A 19 -0.230 -4.616 -5.539 1.00 0.00 S ATOM 219 CE MET A 19 -1.604 -4.169 -4.450 1.00 0.00 C ATOM 0 H MET A 19 -1.839 -1.646 -5.502 1.00 0.00 H new ATOM 0 HA MET A 19 0.247 0.007 -4.389 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.610 -2.029 -4.908 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.118 -2.424 -4.077 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.758 -2.554 -6.679 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.921 -2.998 -6.913 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.198 -5.056 -4.231 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.212 -3.756 -3.521 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.231 -3.425 -4.942 1.00 0.00 H new ATOM 229 N ALA A 20 1.310 1.077 -6.348 1.00 0.00 N ATOM 230 CA ALA A 20 1.956 1.720 -7.520 1.00 0.00 C ATOM 231 C ALA A 20 3.360 2.171 -7.131 1.00 0.00 C ATOM 232 O ALA A 20 3.882 1.764 -6.113 1.00 0.00 O ATOM 233 CB ALA A 20 1.054 2.911 -7.851 1.00 0.00 C ATOM 0 H ALA A 20 1.420 1.574 -5.464 1.00 0.00 H new ATOM 0 HA ALA A 20 2.064 1.056 -8.378 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.459 3.446 -8.710 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.051 2.554 -8.086 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.009 3.582 -6.994 1.00 0.00 H new ATOM 239 N LYS A 21 3.985 2.997 -7.921 1.00 0.00 N ATOM 240 CA LYS A 21 5.356 3.441 -7.556 1.00 0.00 C ATOM 241 C LYS A 21 5.447 4.961 -7.483 1.00 0.00 C ATOM 242 O LYS A 21 4.855 5.675 -8.268 1.00 0.00 O ATOM 243 CB LYS A 21 6.268 2.888 -8.652 1.00 0.00 C ATOM 244 CG LYS A 21 7.532 2.305 -8.018 1.00 0.00 C ATOM 245 CD LYS A 21 8.087 1.197 -8.914 1.00 0.00 C ATOM 246 CE LYS A 21 8.281 -0.077 -8.089 1.00 0.00 C ATOM 247 NZ LYS A 21 9.378 -0.814 -8.780 1.00 0.00 N ATOM 0 H LYS A 21 3.613 3.379 -8.791 1.00 0.00 H new ATOM 0 HA LYS A 21 5.643 3.078 -6.569 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.746 2.119 -9.221 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.532 3.679 -9.354 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.279 3.088 -7.884 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.306 1.908 -7.028 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.403 1.007 -9.741 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.036 1.509 -9.350 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.549 0.156 -7.058 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.367 -0.669 -8.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.572 -1.702 -8.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.092 -1.027 -9.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.237 -0.228 -8.791 1.00 0.00 H new ATOM 261 N THR A 22 6.191 5.455 -6.532 1.00 0.00 N ATOM 262 CA THR A 22 6.331 6.929 -6.384 1.00 0.00 C ATOM 263 C THR A 22 7.788 7.296 -6.105 1.00 0.00 C ATOM 264 O THR A 22 8.695 6.531 -6.363 1.00 0.00 O ATOM 265 CB THR A 22 5.455 7.293 -5.184 1.00 0.00 C ATOM 266 OG1 THR A 22 5.480 8.703 -5.004 1.00 0.00 O ATOM 267 CG2 THR A 22 5.992 6.605 -3.922 1.00 0.00 C ATOM 0 H THR A 22 6.708 4.900 -5.851 1.00 0.00 H new ATOM 0 HA THR A 22 6.033 7.462 -7.287 1.00 0.00 H new ATOM 0 HB THR A 22 4.432 6.961 -5.363 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.919 8.945 -4.238 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.365 6.867 -3.070 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.979 5.524 -4.063 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.014 6.934 -3.735 1.00 0.00 H new ATOM 304 N GLN A 26 10.407 3.363 -5.449 1.00 0.00 N ATOM 305 CA GLN A 26 9.808 2.690 -4.260 1.00 0.00 C ATOM 306 C GLN A 26 8.331 2.379 -4.520 1.00 0.00 C ATOM 307 O GLN A 26 7.594 3.203 -5.036 1.00 0.00 O ATOM 308 CB GLN A 26 9.949 3.699 -3.119 1.00 0.00 C ATOM 309 CG GLN A 26 10.887 3.131 -2.050 1.00 0.00 C ATOM 310 CD GLN A 26 10.308 1.823 -1.508 1.00 0.00 C ATOM 311 OE1 GLN A 26 9.107 1.647 -1.465 1.00 0.00 O ATOM 312 NE2 GLN A 26 11.120 0.891 -1.088 1.00 0.00 N ATOM 0 HA GLN A 26 10.298 1.744 -4.030 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.342 4.642 -3.499 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.972 3.913 -2.685 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.876 2.956 -2.474 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.011 3.850 -1.240 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.129 1.039 -1.124 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.746 0.015 -0.724 1.00 0.00 H new ATOM 321 N ARG A 27 7.888 1.198 -4.170 1.00 0.00 N ATOM 322 CA ARG A 27 6.458 0.851 -4.403 1.00 0.00 C ATOM 323 C ARG A 27 5.578 1.452 -3.319 1.00 0.00 C ATOM 324 O ARG A 27 5.715 1.145 -2.152 1.00 0.00 O ATOM 325 CB ARG A 27 6.360 -0.675 -4.335 1.00 0.00 C ATOM 326 CG ARG A 27 5.960 -1.214 -5.706 1.00 0.00 C ATOM 327 CD ARG A 27 4.912 -2.315 -5.536 1.00 0.00 C ATOM 328 NE ARG A 27 5.662 -3.590 -5.729 1.00 0.00 N ATOM 329 CZ ARG A 27 5.027 -4.731 -5.878 1.00 0.00 C ATOM 330 NH1 ARG A 27 3.718 -4.782 -5.860 1.00 0.00 N ATOM 331 NH2 ARG A 27 5.712 -5.829 -6.045 1.00 0.00 N ATOM 0 H ARG A 27 8.451 0.466 -3.737 1.00 0.00 H new ATOM 0 HA ARG A 27 6.124 1.239 -5.365 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.316 -1.099 -4.029 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.625 -0.971 -3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.560 -0.409 -6.322 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.835 -1.607 -6.223 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.451 -2.273 -4.549 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.110 -2.214 -6.267 1.00 0.00 H new ATOM 0 HE ARG A 27 6.682 -3.576 -5.746 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.176 -3.928 -5.729 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.241 -5.676 -5.977 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.731 -5.797 -6.059 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.228 -6.719 -6.161 1.00 0.00 H new ATOM 345 N TYR A 28 4.647 2.271 -3.699 1.00 0.00 N ATOM 346 CA TYR A 28 3.727 2.842 -2.689 1.00 0.00 C ATOM 347 C TYR A 28 2.348 2.258 -2.923 1.00 0.00 C ATOM 348 O TYR A 28 2.129 1.506 -3.854 1.00 0.00 O ATOM 349 CB TYR A 28 3.762 4.375 -2.865 1.00 0.00 C ATOM 350 CG TYR A 28 2.888 4.815 -4.021 1.00 0.00 C ATOM 351 CD1 TYR A 28 3.336 4.641 -5.329 1.00 0.00 C ATOM 352 CD2 TYR A 28 1.634 5.395 -3.781 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.535 5.043 -6.405 1.00 0.00 C ATOM 354 CE2 TYR A 28 0.836 5.798 -4.859 1.00 0.00 C ATOM 355 CZ TYR A 28 1.290 5.620 -6.170 1.00 0.00 C ATOM 356 OH TYR A 28 0.514 6.015 -7.236 1.00 0.00 O ATOM 0 H TYR A 28 4.483 2.569 -4.661 1.00 0.00 H new ATOM 0 HA TYR A 28 4.013 2.602 -1.665 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.425 4.857 -1.947 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.788 4.700 -3.037 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.302 4.195 -5.513 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.285 5.530 -2.768 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.883 4.905 -7.418 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.130 6.246 -4.678 1.00 0.00 H new ATOM 0 HH TYR A 28 0.601 6.983 -7.363 1.00 0.00 H new ATOM 366 N PHE A 29 1.427 2.572 -2.080 1.00 0.00 N ATOM 367 CA PHE A 29 0.075 2.010 -2.242 1.00 0.00 C ATOM 368 C PHE A 29 -0.937 3.136 -2.265 1.00 0.00 C ATOM 369 O PHE A 29 -1.249 3.753 -1.263 1.00 0.00 O ATOM 370 CB PHE A 29 -0.069 1.056 -1.063 1.00 0.00 C ATOM 371 CG PHE A 29 0.957 -0.036 -1.280 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.303 0.164 -0.926 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.573 -1.226 -1.899 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.250 -0.834 -1.195 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.519 -2.225 -2.159 1.00 0.00 C ATOM 376 CZ PHE A 29 2.855 -2.029 -1.810 1.00 0.00 C ATOM 0 H PHE A 29 1.550 3.196 -1.282 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.092 1.473 -3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.106 1.573 -0.119 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.076 0.641 -1.018 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.606 1.084 -0.448 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.459 -1.377 -2.179 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.285 -0.681 -0.928 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.214 -3.148 -2.630 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.585 -2.798 -2.014 1.00 0.00 H new ATOM 386 N LEU A 30 -1.414 3.428 -3.439 1.00 0.00 N ATOM 387 CA LEU A 30 -2.376 4.537 -3.609 1.00 0.00 C ATOM 388 C LEU A 30 -3.779 4.081 -3.217 1.00 0.00 C ATOM 389 O LEU A 30 -4.402 3.274 -3.884 1.00 0.00 O ATOM 390 CB LEU A 30 -2.269 4.877 -5.110 1.00 0.00 C ATOM 391 CG LEU A 30 -2.694 6.326 -5.445 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.413 7.312 -4.303 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.948 6.794 -6.692 1.00 0.00 C ATOM 0 H LEU A 30 -1.172 2.935 -4.299 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.168 5.403 -2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.241 4.723 -5.437 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.891 4.184 -5.677 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.772 6.312 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.733 8.311 -4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.961 7.004 -3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.345 7.322 -4.086 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.245 7.815 -6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.874 6.762 -6.507 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.192 6.139 -7.529 1.00 0.00 H new ATOM 405 N ASN A 31 -4.271 4.598 -2.125 1.00 0.00 N ATOM 406 CA ASN A 31 -5.627 4.218 -1.654 1.00 0.00 C ATOM 407 C ASN A 31 -6.675 5.072 -2.366 1.00 0.00 C ATOM 408 O ASN A 31 -6.748 6.273 -2.167 1.00 0.00 O ATOM 409 CB ASN A 31 -5.615 4.520 -0.155 1.00 0.00 C ATOM 410 CG ASN A 31 -6.872 3.955 0.494 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.877 3.759 -0.159 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.852 3.684 1.767 1.00 0.00 N ATOM 0 H ASN A 31 -3.785 5.274 -1.535 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.869 3.175 -1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.729 4.084 0.306 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.562 5.596 0.008 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.683 3.305 2.221 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.005 3.851 2.311 1.00 0.00 H new ATOM 419 N HIS A 32 -7.481 4.461 -3.195 1.00 0.00 N ATOM 420 CA HIS A 32 -8.532 5.225 -3.929 1.00 0.00 C ATOM 421 C HIS A 32 -9.743 5.475 -3.024 1.00 0.00 C ATOM 422 O HIS A 32 -10.592 6.290 -3.322 1.00 0.00 O ATOM 423 CB HIS A 32 -8.917 4.333 -5.110 1.00 0.00 C ATOM 424 CG HIS A 32 -8.573 5.028 -6.398 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.431 5.934 -7.001 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.469 4.959 -7.212 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.834 6.371 -8.125 1.00 0.00 C ATOM 428 NE2 HIS A 32 -7.637 5.808 -8.301 1.00 0.00 N ATOM 0 H HIS A 32 -7.456 3.461 -3.396 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.178 6.203 -4.254 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.390 3.381 -5.047 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.984 4.110 -5.078 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.602 4.340 -7.034 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.271 7.090 -8.802 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.985 5.966 -9.069 1.00 0.00 H new ATOM 436 N ILE A 33 -9.821 4.795 -1.912 1.00 0.00 N ATOM 437 CA ILE A 33 -10.973 5.019 -0.983 1.00 0.00 C ATOM 438 C ILE A 33 -10.617 6.188 -0.080 1.00 0.00 C ATOM 439 O ILE A 33 -11.304 7.188 -0.021 1.00 0.00 O ATOM 440 CB ILE A 33 -11.169 3.745 -0.123 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.624 2.488 -0.837 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.668 3.576 0.151 1.00 0.00 C ATOM 443 CD1 ILE A 33 -11.085 1.213 -0.119 1.00 0.00 C ATOM 0 H ILE A 33 -9.143 4.098 -1.605 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.889 5.230 -1.535 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.615 3.858 0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.968 2.473 -1.871 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.535 2.523 -0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.829 2.684 0.756 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -13.041 4.449 0.686 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -13.201 3.475 -0.794 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.690 0.340 -0.638 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.719 1.221 0.908 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -12.174 1.171 -0.115 1.00 0.00 H new ATOM 455 N ASP A 34 -9.520 6.067 0.607 1.00 0.00 N ATOM 456 CA ASP A 34 -9.071 7.171 1.500 1.00 0.00 C ATOM 457 C ASP A 34 -8.137 8.119 0.733 1.00 0.00 C ATOM 458 O ASP A 34 -7.447 8.921 1.326 1.00 0.00 O ATOM 459 CB ASP A 34 -8.319 6.479 2.638 1.00 0.00 C ATOM 460 CG ASP A 34 -9.303 5.664 3.478 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.203 5.079 2.900 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.139 5.640 4.686 1.00 0.00 O ATOM 0 H ASP A 34 -8.911 5.249 0.590 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.902 7.771 1.870 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.544 5.828 2.233 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.819 7.220 3.261 1.00 0.00 H new ATOM 467 N GLN A 35 -8.126 8.026 -0.586 1.00 0.00 N ATOM 468 CA GLN A 35 -7.251 8.905 -1.441 1.00 0.00 C ATOM 469 C GLN A 35 -5.905 9.203 -0.769 1.00 0.00 C ATOM 470 O GLN A 35 -5.688 10.278 -0.247 1.00 0.00 O ATOM 471 CB GLN A 35 -8.050 10.197 -1.672 1.00 0.00 C ATOM 472 CG GLN A 35 -8.524 10.786 -0.339 1.00 0.00 C ATOM 473 CD GLN A 35 -9.094 12.185 -0.577 1.00 0.00 C ATOM 474 OE1 GLN A 35 -8.864 13.089 0.201 1.00 0.00 O ATOM 475 NE2 GLN A 35 -9.837 12.404 -1.628 1.00 0.00 N ATOM 0 H GLN A 35 -8.698 7.365 -1.112 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.006 8.409 -2.380 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.431 10.924 -2.197 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.909 9.990 -2.310 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.283 10.143 0.106 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.694 10.834 0.366 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.031 11.646 -2.282 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.223 13.333 -1.795 1.00 0.00 H new ATOM 484 N THR A 36 -4.999 8.262 -0.775 1.00 0.00 N ATOM 485 CA THR A 36 -3.674 8.518 -0.125 1.00 0.00 C ATOM 486 C THR A 36 -2.584 7.606 -0.700 1.00 0.00 C ATOM 487 O THR A 36 -2.859 6.633 -1.372 1.00 0.00 O ATOM 488 CB THR A 36 -3.898 8.209 1.356 1.00 0.00 C ATOM 489 OG1 THR A 36 -4.826 7.141 1.483 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.445 9.450 2.063 1.00 0.00 C ATOM 0 H THR A 36 -5.113 7.339 -1.194 1.00 0.00 H new ATOM 0 HA THR A 36 -3.336 9.540 -0.293 1.00 0.00 H new ATOM 0 HB THR A 36 -2.951 7.922 1.813 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.968 6.942 2.432 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.604 9.227 3.118 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.730 10.267 1.968 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.391 9.741 1.607 1.00 0.00 H new ATOM 498 N THR A 37 -1.340 7.919 -0.427 1.00 0.00 N ATOM 499 CA THR A 37 -0.218 7.077 -0.943 1.00 0.00 C ATOM 500 C THR A 37 0.620 6.548 0.224 1.00 0.00 C ATOM 501 O THR A 37 1.495 7.228 0.722 1.00 0.00 O ATOM 502 CB THR A 37 0.644 8.008 -1.801 1.00 0.00 C ATOM 503 OG1 THR A 37 1.277 8.961 -0.962 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.216 8.734 -2.835 1.00 0.00 C ATOM 0 H THR A 37 -1.054 8.723 0.132 1.00 0.00 H new ATOM 0 HA THR A 37 -0.590 6.223 -1.509 1.00 0.00 H new ATOM 0 HB THR A 37 1.393 7.414 -2.325 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.843 8.498 -0.309 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.414 9.391 -3.435 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.700 8.003 -3.483 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.976 9.326 -2.325 1.00 0.00 H new ATOM 512 N THR A 38 0.379 5.342 0.662 1.00 0.00 N ATOM 513 CA THR A 38 1.191 4.798 1.789 1.00 0.00 C ATOM 514 C THR A 38 2.202 3.784 1.252 1.00 0.00 C ATOM 515 O THR A 38 1.891 2.971 0.406 1.00 0.00 O ATOM 516 CB THR A 38 0.191 4.133 2.740 1.00 0.00 C ATOM 517 OG1 THR A 38 0.876 3.682 3.901 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.476 2.943 2.049 1.00 0.00 C ATOM 0 H THR A 38 -0.337 4.715 0.294 1.00 0.00 H new ATOM 0 HA THR A 38 1.759 5.574 2.303 1.00 0.00 H new ATOM 0 HB THR A 38 -0.574 4.857 3.020 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.239 3.257 4.513 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.185 2.476 2.732 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.003 3.287 1.159 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.284 2.216 1.762 1.00 0.00 H new ATOM 526 N TRP A 39 3.414 3.828 1.726 1.00 0.00 N ATOM 527 CA TRP A 39 4.437 2.863 1.225 1.00 0.00 C ATOM 528 C TRP A 39 4.066 1.443 1.655 1.00 0.00 C ATOM 529 O TRP A 39 4.225 0.497 0.909 1.00 0.00 O ATOM 530 CB TRP A 39 5.771 3.272 1.869 1.00 0.00 C ATOM 531 CG TRP A 39 6.001 4.755 1.778 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.736 5.637 2.771 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.560 5.538 0.677 1.00 0.00 C ATOM 534 NE1 TRP A 39 6.091 6.906 2.351 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.604 6.896 1.074 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.028 5.213 -0.613 1.00 0.00 C ATOM 537 CZ2 TRP A 39 7.096 7.890 0.230 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.522 6.212 -1.461 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.559 7.547 -1.042 1.00 0.00 C ATOM 0 H TRP A 39 3.742 4.485 2.434 1.00 0.00 H new ATOM 0 HA TRP A 39 4.500 2.880 0.137 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.779 2.966 2.915 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.589 2.746 1.377 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.316 5.390 3.735 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.985 7.747 2.919 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.005 4.187 -0.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.119 8.919 0.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.877 5.950 -2.447 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.945 8.310 -1.701 1.00 0.00 H new