USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 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 32 HIS : no HD1:sc= -6.81! C(o=-6.9!,f=-14!) USER MOD Set 1.2: A 35 THR OG1 : rot -138:sc= -0.104 USER MOD Set 1.3: A 37 THR OG1 : rot 180:sc= 0.0267 USER MOD Single : A 20 MET CE :methyl -106:sc= -1.34! (180deg=-2.57!) USER MOD Single : A 23 GLN : amide:sc= -0.0548 X(o=-0.055,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0376 USER MOD Single : A 26 SER OG : rot 167:sc= 0.381 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 165:sc= -0.392 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0156 USER MOD Single : A 39 GLN : amide:sc= -3.98! C(o=-4!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.580 -0.753 -2.010 1.00 0.00 N ATOM 205 CA LEU A 15 5.611 -1.766 -2.375 1.00 0.00 C ATOM 206 C LEU A 15 6.205 -1.439 -3.748 1.00 0.00 C ATOM 207 O LEU A 15 5.675 -0.622 -4.474 1.00 0.00 O ATOM 208 CB LEU A 15 4.856 -3.095 -2.417 1.00 0.00 C ATOM 209 CG LEU A 15 4.597 -3.586 -0.990 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.907 -3.585 -0.201 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.591 -2.657 -0.306 1.00 0.00 C ATOM 0 HA LEU A 15 6.441 -1.791 -1.668 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.911 -2.971 -2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.435 -3.836 -2.968 1.00 0.00 H new ATOM 0 HG LEU A 15 4.195 -4.599 -1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.720 -3.935 0.814 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.625 -4.246 -0.687 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.311 -2.573 -0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.406 -3.006 0.710 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.994 -1.645 -0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.656 -2.658 -0.866 1.00 0.00 H new ATOM 223 N PRO A 16 7.292 -2.094 -4.059 1.00 0.00 N ATOM 224 CA PRO A 16 7.969 -1.873 -5.360 1.00 0.00 C ATOM 225 C PRO A 16 7.126 -2.443 -6.505 1.00 0.00 C ATOM 226 O PRO A 16 6.050 -2.967 -6.295 1.00 0.00 O ATOM 227 CB PRO A 16 9.284 -2.633 -5.214 1.00 0.00 C ATOM 228 CG PRO A 16 9.012 -3.674 -4.175 1.00 0.00 C ATOM 229 CD PRO A 16 7.985 -3.094 -3.238 1.00 0.00 C ATOM 0 HA PRO A 16 8.119 -0.819 -5.593 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.586 -3.086 -6.158 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.092 -1.969 -4.907 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.643 -4.591 -4.634 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.924 -3.932 -3.637 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.299 -3.858 -2.873 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.451 -2.641 -2.363 1.00 0.00 H new ATOM 237 N ALA A 17 7.603 -2.337 -7.715 1.00 0.00 N ATOM 238 CA ALA A 17 6.825 -2.868 -8.873 1.00 0.00 C ATOM 239 C ALA A 17 6.969 -4.390 -8.963 1.00 0.00 C ATOM 240 O ALA A 17 8.061 -4.923 -8.949 1.00 0.00 O ATOM 241 CB ALA A 17 7.441 -2.200 -10.102 1.00 0.00 C ATOM 0 H ALA A 17 8.497 -1.906 -7.953 1.00 0.00 H new ATOM 0 HA ALA A 17 5.759 -2.658 -8.782 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.923 -2.539 -10.999 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.344 -1.118 -10.015 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.496 -2.466 -10.170 1.00 0.00 H new ATOM 247 N GLY A 18 5.873 -5.092 -9.061 1.00 0.00 N ATOM 248 CA GLY A 18 5.946 -6.578 -9.160 1.00 0.00 C ATOM 249 C GLY A 18 5.706 -7.202 -7.784 1.00 0.00 C ATOM 250 O GLY A 18 5.760 -8.403 -7.624 1.00 0.00 O ATOM 0 H GLY A 18 4.931 -4.701 -9.077 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.202 -6.941 -9.869 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.922 -6.879 -9.540 1.00 0.00 H new ATOM 254 N TRP A 19 5.444 -6.402 -6.789 1.00 0.00 N ATOM 255 CA TRP A 19 5.200 -6.964 -5.432 1.00 0.00 C ATOM 256 C TRP A 19 3.793 -6.588 -4.956 1.00 0.00 C ATOM 257 O TRP A 19 3.378 -5.451 -5.050 1.00 0.00 O ATOM 258 CB TRP A 19 6.266 -6.325 -4.544 1.00 0.00 C ATOM 259 CG TRP A 19 7.524 -7.131 -4.622 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.614 -6.804 -5.352 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.837 -8.390 -3.959 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.578 -7.782 -5.181 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.146 -8.781 -4.331 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.122 -9.223 -3.080 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.724 -9.956 -3.847 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.700 -10.406 -2.593 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.999 -10.772 -2.976 1.00 0.00 C ATOM 0 H TRP A 19 5.388 -5.386 -6.856 1.00 0.00 H new ATOM 0 HA TRP A 19 5.259 -8.052 -5.412 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.456 -5.301 -4.865 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.915 -6.276 -3.513 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.716 -5.923 -5.968 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.495 -7.767 -5.628 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.122 -8.951 -2.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.725 -10.232 -4.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.141 -11.038 -1.919 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.438 -11.684 -2.598 1.00 0.00 H new ATOM 278 N MET A 20 3.053 -7.541 -4.457 1.00 0.00 N ATOM 279 CA MET A 20 1.667 -7.248 -3.986 1.00 0.00 C ATOM 280 C MET A 20 1.519 -7.586 -2.499 1.00 0.00 C ATOM 281 O MET A 20 2.331 -8.280 -1.924 1.00 0.00 O ATOM 282 CB MET A 20 0.770 -8.157 -4.827 1.00 0.00 C ATOM 283 CG MET A 20 1.179 -8.066 -6.298 1.00 0.00 C ATOM 284 SD MET A 20 1.261 -6.327 -6.797 1.00 0.00 S ATOM 285 CE MET A 20 -0.447 -6.173 -7.373 1.00 0.00 C ATOM 0 H MET A 20 3.348 -8.512 -4.355 1.00 0.00 H new ATOM 0 HA MET A 20 1.411 -6.194 -4.096 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.852 -9.187 -4.480 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.273 -7.863 -4.711 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.147 -8.544 -6.447 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.460 -8.600 -6.920 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.462 -6.144 -8.463 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.027 -7.027 -7.024 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.882 -5.254 -6.980 1.00 0.00 H new ATOM 295 N ARG A 21 0.475 -7.106 -1.881 1.00 0.00 N ATOM 296 CA ARG A 21 0.254 -7.403 -0.435 1.00 0.00 C ATOM 297 C ARG A 21 -1.090 -8.116 -0.253 1.00 0.00 C ATOM 298 O ARG A 21 -2.138 -7.548 -0.486 1.00 0.00 O ATOM 299 CB ARG A 21 0.236 -6.037 0.255 1.00 0.00 C ATOM 300 CG ARG A 21 0.042 -6.229 1.760 1.00 0.00 C ATOM 301 CD ARG A 21 -0.202 -4.872 2.423 1.00 0.00 C ATOM 302 NE ARG A 21 -1.396 -5.076 3.289 1.00 0.00 N ATOM 303 CZ ARG A 21 -2.000 -4.049 3.820 1.00 0.00 C ATOM 304 NH1 ARG A 21 -2.275 -3.004 3.088 1.00 0.00 N ATOM 305 NH2 ARG A 21 -2.327 -4.065 5.083 1.00 0.00 N ATOM 0 H ARG A 21 -0.237 -6.519 -2.315 1.00 0.00 H new ATOM 0 HA ARG A 21 1.024 -8.054 -0.020 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.169 -5.508 0.062 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.568 -5.423 -0.151 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.802 -6.893 1.946 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.923 -6.704 2.193 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.662 -4.558 3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.382 -4.096 1.679 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.742 -6.019 3.467 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.018 -2.991 2.101 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.747 -2.201 3.503 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.110 -4.881 5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.799 -3.262 5.498 1.00 0.00 H new ATOM 319 N VAL A 22 -1.072 -9.357 0.154 1.00 0.00 N ATOM 320 CA VAL A 22 -2.358 -10.093 0.337 1.00 0.00 C ATOM 321 C VAL A 22 -2.586 -10.426 1.812 1.00 0.00 C ATOM 322 O VAL A 22 -1.672 -10.421 2.613 1.00 0.00 O ATOM 323 CB VAL A 22 -2.206 -11.377 -0.476 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.580 -12.021 -0.670 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.597 -11.050 -1.841 1.00 0.00 C ATOM 0 H VAL A 22 -0.229 -9.891 0.367 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.212 -9.498 0.011 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.552 -12.068 0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.474 -12.938 -1.250 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.013 -12.255 0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.234 -11.330 -1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.489 -11.967 -2.420 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.249 -10.359 -2.374 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.618 -10.591 -1.702 1.00 0.00 H new ATOM 335 N GLN A 23 -3.805 -10.722 2.168 1.00 0.00 N ATOM 336 CA GLN A 23 -4.115 -11.064 3.584 1.00 0.00 C ATOM 337 C GLN A 23 -4.714 -12.472 3.663 1.00 0.00 C ATOM 338 O GLN A 23 -5.903 -12.660 3.504 1.00 0.00 O ATOM 339 CB GLN A 23 -5.135 -10.017 4.043 1.00 0.00 C ATOM 340 CG GLN A 23 -6.089 -9.665 2.897 1.00 0.00 C ATOM 341 CD GLN A 23 -7.098 -8.621 3.377 1.00 0.00 C ATOM 342 OE1 GLN A 23 -8.291 -8.810 3.253 1.00 0.00 O ATOM 343 NE2 GLN A 23 -6.665 -7.518 3.923 1.00 0.00 N ATOM 0 H GLN A 23 -4.604 -10.742 1.535 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.225 -11.058 4.213 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.701 -10.399 4.892 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -4.617 -9.120 4.383 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.527 -9.279 2.047 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.610 -10.559 2.555 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.663 -7.360 4.027 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.329 -6.814 4.246 1.00 0.00 H new ATOM 352 N ASP A 24 -3.898 -13.461 3.906 1.00 0.00 N ATOM 353 CA ASP A 24 -4.420 -14.855 3.992 1.00 0.00 C ATOM 354 C ASP A 24 -4.677 -15.240 5.452 1.00 0.00 C ATOM 355 O ASP A 24 -4.345 -14.510 6.364 1.00 0.00 O ATOM 356 CB ASP A 24 -3.320 -15.724 3.394 1.00 0.00 C ATOM 357 CG ASP A 24 -3.844 -16.428 2.142 1.00 0.00 C ATOM 358 OD1 ASP A 24 -5.048 -16.597 2.041 1.00 0.00 O ATOM 359 OD2 ASP A 24 -3.033 -16.788 1.305 1.00 0.00 O ATOM 0 H ASP A 24 -2.893 -13.364 4.049 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.367 -14.974 3.465 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.455 -15.111 3.143 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.987 -16.461 4.125 1.00 0.00 H new ATOM 364 N THR A 25 -5.266 -16.383 5.678 1.00 0.00 N ATOM 365 CA THR A 25 -5.544 -16.817 7.078 1.00 0.00 C ATOM 366 C THR A 25 -4.241 -16.873 7.881 1.00 0.00 C ATOM 367 O THR A 25 -4.172 -16.409 9.003 1.00 0.00 O ATOM 368 CB THR A 25 -6.153 -18.213 6.944 1.00 0.00 C ATOM 369 OG1 THR A 25 -5.473 -18.928 5.922 1.00 0.00 O ATOM 370 CG2 THR A 25 -7.635 -18.094 6.585 1.00 0.00 C ATOM 0 H THR A 25 -5.567 -17.035 4.954 1.00 0.00 H new ATOM 0 HA THR A 25 -6.210 -16.130 7.601 1.00 0.00 H new ATOM 0 HB THR A 25 -6.053 -18.745 7.890 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.861 -19.824 5.836 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.067 -19.090 6.490 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.156 -17.545 7.369 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.739 -17.562 5.640 1.00 0.00 H new ATOM 378 N SER A 26 -3.210 -17.439 7.317 1.00 0.00 N ATOM 379 CA SER A 26 -1.914 -17.525 8.048 1.00 0.00 C ATOM 380 C SER A 26 -1.407 -16.124 8.396 1.00 0.00 C ATOM 381 O SER A 26 -0.768 -15.917 9.409 1.00 0.00 O ATOM 382 CB SER A 26 -0.957 -18.214 7.075 1.00 0.00 C ATOM 383 OG SER A 26 -0.150 -17.234 6.436 1.00 0.00 O ATOM 0 H SER A 26 -3.209 -17.846 6.382 1.00 0.00 H new ATOM 0 HA SER A 26 -2.006 -18.071 8.987 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.329 -18.927 7.609 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.520 -18.779 6.332 1.00 0.00 H new ATOM 0 HG SER A 26 0.592 -17.674 5.970 1.00 0.00 H new ATOM 389 N GLY A 27 -1.687 -15.161 7.563 1.00 0.00 N ATOM 390 CA GLY A 27 -1.222 -13.772 7.844 1.00 0.00 C ATOM 391 C GLY A 27 -1.087 -13.003 6.530 1.00 0.00 C ATOM 392 O GLY A 27 -1.187 -13.564 5.457 1.00 0.00 O ATOM 0 H GLY A 27 -2.218 -15.275 6.699 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.929 -13.267 8.502 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.264 -13.796 8.363 1.00 0.00 H new ATOM 396 N THR A 28 -0.861 -11.720 6.603 1.00 0.00 N ATOM 397 CA THR A 28 -0.721 -10.915 5.355 1.00 0.00 C ATOM 398 C THR A 28 0.685 -11.078 4.777 1.00 0.00 C ATOM 399 O THR A 28 1.667 -10.706 5.388 1.00 0.00 O ATOM 400 CB THR A 28 -0.961 -9.468 5.788 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.213 -9.377 6.453 1.00 0.00 O ATOM 402 CG2 THR A 28 -0.969 -8.559 4.558 1.00 0.00 C ATOM 0 H THR A 28 -0.767 -11.194 7.472 1.00 0.00 H new ATOM 0 HA THR A 28 -1.420 -11.228 4.580 1.00 0.00 H new ATOM 0 HB THR A 28 -0.165 -9.154 6.463 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.368 -8.451 6.733 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.140 -7.528 4.868 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.009 -8.629 4.047 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.764 -8.871 3.880 1.00 0.00 H new ATOM 410 N TYR A 29 0.790 -11.634 3.601 1.00 0.00 N ATOM 411 CA TYR A 29 2.134 -11.823 2.985 1.00 0.00 C ATOM 412 C TYR A 29 2.268 -10.967 1.725 1.00 0.00 C ATOM 413 O TYR A 29 1.548 -10.008 1.532 1.00 0.00 O ATOM 414 CB TYR A 29 2.202 -13.309 2.634 1.00 0.00 C ATOM 415 CG TYR A 29 1.147 -13.639 1.606 1.00 0.00 C ATOM 416 CD1 TYR A 29 1.450 -13.543 0.243 1.00 0.00 C ATOM 417 CD2 TYR A 29 -0.129 -14.044 2.013 1.00 0.00 C ATOM 418 CE1 TYR A 29 0.477 -13.851 -0.715 1.00 0.00 C ATOM 419 CE2 TYR A 29 -1.103 -14.351 1.055 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.800 -14.255 -0.309 1.00 0.00 C ATOM 421 OH TYR A 29 -1.760 -14.559 -1.253 1.00 0.00 O ATOM 0 H TYR A 29 0.005 -11.965 3.041 1.00 0.00 H new ATOM 0 HA TYR A 29 2.940 -11.524 3.655 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.190 -13.556 2.247 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.051 -13.911 3.530 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.435 -13.231 -0.070 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.362 -14.120 3.065 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.712 -13.777 -1.767 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.089 -14.662 1.368 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.497 -15.044 -0.826 1.00 0.00 H new ATOM 431 N TYR A 30 3.189 -11.310 0.867 1.00 0.00 N ATOM 432 CA TYR A 30 3.377 -10.522 -0.383 1.00 0.00 C ATOM 433 C TYR A 30 3.473 -11.464 -1.586 1.00 0.00 C ATOM 434 O TYR A 30 4.026 -12.542 -1.497 1.00 0.00 O ATOM 435 CB TYR A 30 4.691 -9.767 -0.179 1.00 0.00 C ATOM 436 CG TYR A 30 4.569 -8.869 1.027 1.00 0.00 C ATOM 437 CD1 TYR A 30 3.888 -7.650 0.925 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.135 -9.254 2.249 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.773 -6.816 2.044 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.019 -8.420 3.367 1.00 0.00 C ATOM 441 CZ TYR A 30 4.338 -7.201 3.266 1.00 0.00 C ATOM 442 OH TYR A 30 4.225 -6.379 4.368 1.00 0.00 O ATOM 0 H TYR A 30 3.820 -12.103 0.978 1.00 0.00 H new ATOM 0 HA TYR A 30 2.547 -9.843 -0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.511 -10.472 -0.040 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.925 -9.176 -1.064 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.451 -7.353 -0.017 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.661 -10.194 2.329 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.248 -5.875 1.964 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.456 -8.717 4.309 1.00 0.00 H new ATOM 0 HH TYR A 30 4.671 -6.796 5.134 1.00 0.00 H new ATOM 452 N TRP A 31 2.937 -11.070 -2.708 1.00 0.00 N ATOM 453 CA TRP A 31 2.997 -11.953 -3.907 1.00 0.00 C ATOM 454 C TRP A 31 3.900 -11.338 -4.979 1.00 0.00 C ATOM 455 O TRP A 31 3.703 -10.222 -5.412 1.00 0.00 O ATOM 456 CB TRP A 31 1.556 -12.043 -4.402 1.00 0.00 C ATOM 457 CG TRP A 31 1.526 -12.719 -5.734 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.502 -13.521 -6.223 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.489 -12.668 -6.755 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.128 -13.965 -7.478 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.894 -13.466 -7.851 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.753 -12.013 -6.836 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.096 -13.609 -8.987 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.559 -12.155 -7.977 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.135 -12.952 -9.050 1.00 0.00 C ATOM 0 H TRP A 31 2.462 -10.178 -2.847 1.00 0.00 H new ATOM 0 HA TRP A 31 3.411 -12.935 -3.676 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.949 -12.598 -3.687 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.124 -11.045 -4.479 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.422 -13.772 -5.716 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.694 -14.585 -8.058 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.089 -11.397 -6.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.428 -14.223 -9.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.511 -11.647 -8.028 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.760 -13.058 -9.925 1.00 0.00 H new ATOM 476 N HIS A 32 4.886 -12.067 -5.411 1.00 0.00 N ATOM 477 CA HIS A 32 5.809 -11.542 -6.456 1.00 0.00 C ATOM 478 C HIS A 32 5.228 -11.823 -7.849 1.00 0.00 C ATOM 479 O HIS A 32 5.352 -12.906 -8.383 1.00 0.00 O ATOM 480 CB HIS A 32 7.122 -12.298 -6.226 1.00 0.00 C ATOM 481 CG HIS A 32 8.283 -11.442 -6.651 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.597 -11.871 -6.537 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.348 -10.177 -7.183 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.388 -10.882 -6.991 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.677 -9.826 -7.397 1.00 0.00 N ATOM 0 H HIS A 32 5.096 -13.010 -5.085 1.00 0.00 H new ATOM 0 HA HIS A 32 5.957 -10.464 -6.397 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.220 -12.563 -5.173 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.119 -13.230 -6.791 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.496 -9.550 -7.402 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.466 -10.935 -7.023 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.032 -8.951 -7.781 1.00 0.00 H new ATOM 493 N ILE A 33 4.575 -10.850 -8.422 1.00 0.00 N ATOM 494 CA ILE A 33 3.953 -11.026 -9.767 1.00 0.00 C ATOM 495 C ILE A 33 4.975 -11.417 -10.849 1.00 0.00 C ATOM 496 O ILE A 33 4.679 -12.244 -11.690 1.00 0.00 O ATOM 497 CB ILE A 33 3.345 -9.662 -10.090 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.353 -9.270 -8.987 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.619 -9.736 -11.435 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.482 -8.106 -9.466 1.00 0.00 C ATOM 0 H ILE A 33 4.444 -9.926 -8.010 1.00 0.00 H new ATOM 0 HA ILE A 33 3.223 -11.835 -9.753 1.00 0.00 H new ATOM 0 HB ILE A 33 4.135 -8.913 -10.146 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.726 -10.123 -8.728 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.893 -8.985 -8.084 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.184 -8.764 -11.668 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.327 -10.013 -12.216 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.828 -10.484 -11.381 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.779 -7.830 -8.680 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.115 -7.251 -9.702 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.931 -8.407 -10.357 1.00 0.00 H new ATOM 512 N PRO A 34 6.132 -10.800 -10.828 1.00 0.00 N ATOM 513 CA PRO A 34 7.157 -11.097 -11.865 1.00 0.00 C ATOM 514 C PRO A 34 7.737 -12.507 -11.702 1.00 0.00 C ATOM 515 O PRO A 34 7.707 -13.303 -12.619 1.00 0.00 O ATOM 516 CB PRO A 34 8.222 -10.028 -11.637 1.00 0.00 C ATOM 517 CG PRO A 34 8.060 -9.618 -10.211 1.00 0.00 C ATOM 518 CD PRO A 34 6.603 -9.793 -9.866 1.00 0.00 C ATOM 0 HA PRO A 34 6.747 -11.076 -12.875 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.222 -10.421 -11.823 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.082 -9.182 -12.309 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.687 -10.228 -9.561 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.368 -8.582 -10.070 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.473 -10.131 -8.838 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.053 -8.857 -9.966 1.00 0.00 H new ATOM 526 N THR A 35 8.269 -12.826 -10.557 1.00 0.00 N ATOM 527 CA THR A 35 8.851 -14.186 -10.368 1.00 0.00 C ATOM 528 C THR A 35 7.770 -15.173 -9.918 1.00 0.00 C ATOM 529 O THR A 35 7.625 -16.246 -10.469 1.00 0.00 O ATOM 530 CB THR A 35 9.908 -14.020 -9.275 1.00 0.00 C ATOM 531 OG1 THR A 35 9.266 -13.742 -8.039 1.00 0.00 O ATOM 532 CG2 THR A 35 10.846 -12.866 -9.638 1.00 0.00 C ATOM 0 H THR A 35 8.327 -12.209 -9.747 1.00 0.00 H new ATOM 0 HA THR A 35 9.275 -14.580 -11.292 1.00 0.00 H new ATOM 0 HB THR A 35 10.487 -14.939 -9.186 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.763 -13.045 -7.562 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.598 -12.749 -8.858 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.337 -13.081 -10.587 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.271 -11.944 -9.728 1.00 0.00 H new ATOM 540 N GLY A 36 7.014 -14.818 -8.919 1.00 0.00 N ATOM 541 CA GLY A 36 5.945 -15.734 -8.428 1.00 0.00 C ATOM 542 C GLY A 36 6.253 -16.153 -6.989 1.00 0.00 C ATOM 543 O GLY A 36 5.479 -16.840 -6.353 1.00 0.00 O ATOM 0 H GLY A 36 7.089 -13.932 -8.419 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.976 -15.237 -8.474 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.883 -16.614 -9.069 1.00 0.00 H new ATOM 547 N THR A 37 7.382 -15.747 -6.471 1.00 0.00 N ATOM 548 CA THR A 37 7.746 -16.122 -5.074 1.00 0.00 C ATOM 549 C THR A 37 6.907 -15.326 -4.073 1.00 0.00 C ATOM 550 O THR A 37 6.393 -14.276 -4.381 1.00 0.00 O ATOM 551 CB THR A 37 9.217 -15.741 -4.938 1.00 0.00 C ATOM 552 OG1 THR A 37 9.907 -16.077 -6.133 1.00 0.00 O ATOM 553 CG2 THR A 37 9.832 -16.492 -3.761 1.00 0.00 C ATOM 0 H THR A 37 8.069 -15.170 -6.957 1.00 0.00 H new ATOM 0 HA THR A 37 7.568 -17.179 -4.874 1.00 0.00 H new ATOM 0 HB THR A 37 9.299 -14.668 -4.764 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.851 -15.830 -6.046 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.883 -16.219 -3.665 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.303 -16.229 -2.845 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.750 -17.565 -3.931 1.00 0.00 H new ATOM 561 N THR A 38 6.776 -15.813 -2.872 1.00 0.00 N ATOM 562 CA THR A 38 5.980 -15.072 -1.848 1.00 0.00 C ATOM 563 C THR A 38 6.862 -14.735 -0.641 1.00 0.00 C ATOM 564 O THR A 38 7.896 -15.339 -0.431 1.00 0.00 O ATOM 565 CB THR A 38 4.854 -16.026 -1.444 1.00 0.00 C ATOM 566 OG1 THR A 38 5.289 -17.369 -1.605 1.00 0.00 O ATOM 567 CG2 THR A 38 3.630 -15.772 -2.326 1.00 0.00 C ATOM 0 H THR A 38 7.184 -16.691 -2.552 1.00 0.00 H new ATOM 0 HA THR A 38 5.590 -14.129 -2.232 1.00 0.00 H new ATOM 0 HB THR A 38 4.589 -15.856 -0.400 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.568 -17.980 -1.345 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.827 -16.451 -2.039 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.297 -14.742 -2.198 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.893 -15.941 -3.370 1.00 0.00 H new ATOM 575 N GLN A 39 6.465 -13.780 0.153 1.00 0.00 N ATOM 576 CA GLN A 39 7.286 -13.410 1.344 1.00 0.00 C ATOM 577 C GLN A 39 6.374 -13.075 2.526 1.00 0.00 C ATOM 578 O GLN A 39 5.181 -13.276 2.470 1.00 0.00 O ATOM 579 CB GLN A 39 8.083 -12.180 0.908 1.00 0.00 C ATOM 580 CG GLN A 39 9.304 -12.628 0.101 1.00 0.00 C ATOM 581 CD GLN A 39 10.109 -11.404 -0.334 1.00 0.00 C ATOM 582 OE1 GLN A 39 9.766 -10.286 -0.005 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.178 -11.570 -1.066 1.00 0.00 N ATOM 0 H GLN A 39 5.609 -13.239 0.031 1.00 0.00 H new ATOM 0 HA GLN A 39 7.939 -14.220 1.668 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.457 -11.521 0.306 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.399 -11.609 1.781 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.927 -13.290 0.702 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.986 -13.196 -0.773 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.466 -12.509 -1.342 1.00 0.00 H new ATOM 0 HE22 GLN A 39 11.725 -10.761 -1.361 1.00 0.00 H new ATOM 592 N TRP A 40 6.921 -12.572 3.597 1.00 0.00 N ATOM 593 CA TRP A 40 6.069 -12.235 4.775 1.00 0.00 C ATOM 594 C TRP A 40 6.475 -10.876 5.355 1.00 0.00 C ATOM 595 O TRP A 40 5.942 -10.434 6.353 1.00 0.00 O ATOM 596 CB TRP A 40 6.340 -13.347 5.787 1.00 0.00 C ATOM 597 CG TRP A 40 5.942 -14.663 5.202 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.799 -15.573 4.681 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.609 -15.235 5.067 1.00 0.00 C ATOM 600 NE1 TRP A 40 6.076 -16.664 4.235 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.721 -16.503 4.451 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.325 -14.778 5.417 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.600 -17.293 4.192 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.194 -15.570 5.156 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.332 -16.824 4.545 1.00 0.00 C ATOM 0 H TRP A 40 7.916 -12.380 3.709 1.00 0.00 H new ATOM 0 HA TRP A 40 5.013 -12.165 4.513 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.397 -13.361 6.054 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.782 -13.162 6.705 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.872 -15.464 4.623 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.492 -17.487 3.800 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.208 -13.814 5.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.712 -18.259 3.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.213 -15.210 5.428 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.458 -17.428 4.347 1.00 0.00 H new ATOM 616 N GLU A 41 7.416 -10.212 4.741 1.00 0.00 N ATOM 617 CA GLU A 41 7.854 -8.886 5.262 1.00 0.00 C ATOM 618 C GLU A 41 7.939 -7.869 4.120 1.00 0.00 C ATOM 619 O GLU A 41 7.959 -8.236 2.961 1.00 0.00 O ATOM 620 CB GLU A 41 9.239 -9.134 5.861 1.00 0.00 C ATOM 621 CG GLU A 41 9.133 -10.171 6.981 1.00 0.00 C ATOM 622 CD GLU A 41 10.121 -9.825 8.095 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.308 -9.781 7.814 1.00 0.00 O ATOM 624 OE2 GLU A 41 9.677 -9.608 9.210 1.00 0.00 O ATOM 0 H GLU A 41 7.900 -10.530 3.902 1.00 0.00 H new ATOM 0 HA GLU A 41 7.157 -8.481 5.996 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.923 -9.486 5.089 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.650 -8.203 6.251 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.117 -10.192 7.376 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.344 -11.166 6.590 1.00 0.00 H new ATOM 631 N PRO A 42 7.987 -6.619 4.491 1.00 0.00 N ATOM 632 CA PRO A 42 8.071 -5.528 3.487 1.00 0.00 C ATOM 633 C PRO A 42 9.461 -5.506 2.841 1.00 0.00 C ATOM 634 O PRO A 42 10.460 -5.429 3.527 1.00 0.00 O ATOM 635 CB PRO A 42 7.833 -4.266 4.313 1.00 0.00 C ATOM 636 CG PRO A 42 8.239 -4.634 5.704 1.00 0.00 C ATOM 637 CD PRO A 42 7.969 -6.107 5.864 1.00 0.00 C ATOM 0 HA PRO A 42 7.358 -5.637 2.670 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.424 -3.431 3.937 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.788 -3.960 4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.294 -4.415 5.869 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.675 -4.056 6.436 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.729 -6.588 6.480 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.008 -6.287 6.345 1.00 0.00 H new ATOM 645 N PRO A 43 9.474 -5.578 1.537 1.00 0.00 N ATOM 646 CA PRO A 43 10.749 -5.568 0.784 1.00 0.00 C ATOM 647 C PRO A 43 11.272 -4.137 0.621 1.00 0.00 C ATOM 648 O PRO A 43 11.373 -3.629 -0.478 1.00 0.00 O ATOM 649 CB PRO A 43 10.364 -6.155 -0.569 1.00 0.00 C ATOM 650 CG PRO A 43 8.900 -5.872 -0.727 1.00 0.00 C ATOM 651 CD PRO A 43 8.311 -5.680 0.650 1.00 0.00 C ATOM 0 HA PRO A 43 11.542 -6.125 1.283 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.941 -5.698 -1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.562 -7.226 -0.603 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.748 -4.980 -1.334 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.406 -6.696 -1.241 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.696 -4.781 0.697 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.672 -6.518 0.929 1.00 0.00 H new