USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 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= -18.5! C(o=-18!,f=-27!) USER MOD Set 1.2: A 35 THR OG1 : rot -128:sc= 0.939! USER MOD Set 1.3: A 37 THR OG1 : rot 89:sc= -0.221! USER MOD Set 2.1: A 23 GLN :FLIP amide:sc= 0.547 F(o=-4.6!,f=1.4) USER MOD Set 2.2: A 28 THR OG1 : rot -76:sc= 0.895 USER MOD Single : A 20 MET CE :methyl -160:sc= -0.0491 (180deg=-0.656) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00236 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.141 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0018 USER MOD Single : A 39 GLN : amide:sc= -0.181 K(o=-0.18,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 5.138 -0.366 -1.679 1.00 0.00 N ATOM 205 CA LEU A 15 6.016 -1.459 -2.188 1.00 0.00 C ATOM 206 C LEU A 15 6.586 -1.081 -3.557 1.00 0.00 C ATOM 207 O LEU A 15 6.116 -0.157 -4.192 1.00 0.00 O ATOM 208 CB LEU A 15 5.103 -2.682 -2.314 1.00 0.00 C ATOM 209 CG LEU A 15 4.806 -3.250 -0.925 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.117 -3.450 -0.161 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.910 -2.278 -0.155 1.00 0.00 C ATOM 0 HA LEU A 15 6.862 -1.648 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.173 -2.404 -2.810 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.580 -3.441 -2.934 1.00 0.00 H new ATOM 0 HG LEU A 15 4.297 -4.208 -1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.903 -3.855 0.828 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.754 -4.145 -0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.628 -2.493 -0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.699 -2.684 0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.417 -1.319 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.975 -2.138 -0.697 1.00 0.00 H new ATOM 223 N PRO A 16 7.582 -1.816 -3.965 1.00 0.00 N ATOM 224 CA PRO A 16 8.230 -1.566 -5.277 1.00 0.00 C ATOM 225 C PRO A 16 7.293 -1.965 -6.421 1.00 0.00 C ATOM 226 O PRO A 16 6.096 -2.077 -6.244 1.00 0.00 O ATOM 227 CB PRO A 16 9.466 -2.462 -5.242 1.00 0.00 C ATOM 228 CG PRO A 16 9.124 -3.546 -4.271 1.00 0.00 C ATOM 229 CD PRO A 16 8.195 -2.942 -3.253 1.00 0.00 C ATOM 0 HA PRO A 16 8.477 -0.517 -5.442 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.687 -2.870 -6.228 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.348 -1.907 -4.921 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.648 -4.384 -4.780 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.023 -3.933 -3.792 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.446 -3.660 -2.919 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.735 -2.609 -2.367 1.00 0.00 H new ATOM 237 N ALA A 17 7.827 -2.176 -7.592 1.00 0.00 N ATOM 238 CA ALA A 17 6.964 -2.563 -8.745 1.00 0.00 C ATOM 239 C ALA A 17 7.005 -4.078 -8.962 1.00 0.00 C ATOM 240 O ALA A 17 8.048 -4.653 -9.207 1.00 0.00 O ATOM 241 CB ALA A 17 7.562 -1.834 -9.949 1.00 0.00 C ATOM 0 H ALA A 17 8.822 -2.098 -7.801 1.00 0.00 H new ATOM 0 HA ALA A 17 5.920 -2.297 -8.582 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.981 -2.068 -10.841 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.538 -0.759 -9.772 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.594 -2.155 -10.093 1.00 0.00 H new ATOM 247 N GLY A 18 5.876 -4.727 -8.881 1.00 0.00 N ATOM 248 CA GLY A 18 5.843 -6.203 -9.089 1.00 0.00 C ATOM 249 C GLY A 18 5.612 -6.913 -7.755 1.00 0.00 C ATOM 250 O GLY A 18 5.593 -8.122 -7.686 1.00 0.00 O ATOM 0 H GLY A 18 4.973 -4.298 -8.679 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.050 -6.462 -9.791 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.782 -6.538 -9.531 1.00 0.00 H new ATOM 254 N TRP A 19 5.430 -6.177 -6.692 1.00 0.00 N ATOM 255 CA TRP A 19 5.193 -6.835 -5.376 1.00 0.00 C ATOM 256 C TRP A 19 3.782 -6.510 -4.878 1.00 0.00 C ATOM 257 O TRP A 19 3.412 -5.362 -4.730 1.00 0.00 O ATOM 258 CB TRP A 19 6.254 -6.257 -4.441 1.00 0.00 C ATOM 259 CG TRP A 19 7.478 -7.113 -4.503 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.599 -6.811 -5.196 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.722 -8.406 -3.872 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.519 -7.831 -5.027 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.025 -8.837 -4.219 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.949 -9.236 -3.040 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.541 -10.049 -3.758 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.467 -10.457 -2.574 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.761 -10.862 -2.933 1.00 0.00 C ATOM 0 H TRP A 19 5.435 -5.157 -6.677 1.00 0.00 H new ATOM 0 HA TRP A 19 5.265 -7.921 -5.433 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.495 -5.235 -4.732 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.874 -6.217 -3.420 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.752 -5.919 -5.785 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.448 -7.839 -5.448 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.951 -8.933 -2.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.538 -10.356 -4.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.865 -11.087 -1.936 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.153 -11.801 -2.572 1.00 0.00 H new ATOM 278 N MET A 20 2.987 -7.516 -4.632 1.00 0.00 N ATOM 279 CA MET A 20 1.594 -7.272 -4.160 1.00 0.00 C ATOM 280 C MET A 20 1.457 -7.607 -2.673 1.00 0.00 C ATOM 281 O MET A 20 2.288 -8.279 -2.096 1.00 0.00 O ATOM 282 CB MET A 20 0.727 -8.218 -4.992 1.00 0.00 C ATOM 283 CG MET A 20 1.134 -8.128 -6.465 1.00 0.00 C ATOM 284 SD MET A 20 1.185 -6.392 -6.976 1.00 0.00 S ATOM 285 CE MET A 20 -0.592 -6.069 -6.872 1.00 0.00 C ATOM 0 H MET A 20 3.243 -8.498 -4.738 1.00 0.00 H new ATOM 0 HA MET A 20 1.304 -6.228 -4.276 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.842 -9.241 -4.635 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.325 -7.957 -4.879 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.110 -8.590 -6.612 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.425 -8.679 -7.083 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.838 -5.190 -7.469 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.141 -6.931 -7.252 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.869 -5.891 -5.833 1.00 0.00 H new ATOM 295 N ARG A 21 0.403 -7.150 -2.057 1.00 0.00 N ATOM 296 CA ARG A 21 0.186 -7.444 -0.611 1.00 0.00 C ATOM 297 C ARG A 21 -1.136 -8.194 -0.435 1.00 0.00 C ATOM 298 O ARG A 21 -2.193 -7.686 -0.751 1.00 0.00 O ATOM 299 CB ARG A 21 0.126 -6.076 0.068 1.00 0.00 C ATOM 300 CG ARG A 21 -0.238 -6.255 1.543 1.00 0.00 C ATOM 301 CD ARG A 21 -0.698 -4.915 2.121 1.00 0.00 C ATOM 302 NE ARG A 21 -0.536 -5.056 3.594 1.00 0.00 N ATOM 303 CZ ARG A 21 0.145 -4.166 4.263 1.00 0.00 C ATOM 304 NH1 ARG A 21 1.309 -3.769 3.823 1.00 0.00 N ATOM 305 NH2 ARG A 21 -0.337 -3.671 5.370 1.00 0.00 N ATOM 0 H ARG A 21 -0.322 -6.582 -2.495 1.00 0.00 H new ATOM 0 HA ARG A 21 0.972 -8.068 -0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.088 -5.571 -0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.613 -5.445 -0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.029 -6.998 1.646 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.623 -6.627 2.099 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.097 -4.091 1.735 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.734 -4.706 1.856 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.957 -5.848 4.080 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.685 -4.154 2.957 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.842 -3.073 4.345 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.247 -3.980 5.713 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.196 -2.976 5.892 1.00 0.00 H new ATOM 319 N VAL A 22 -1.090 -9.404 0.056 1.00 0.00 N ATOM 320 CA VAL A 22 -2.353 -10.178 0.232 1.00 0.00 C ATOM 321 C VAL A 22 -2.583 -10.521 1.706 1.00 0.00 C ATOM 322 O VAL A 22 -1.685 -10.454 2.521 1.00 0.00 O ATOM 323 CB VAL A 22 -2.148 -11.454 -0.580 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.491 -12.164 -0.762 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.570 -11.099 -1.952 1.00 0.00 C ATOM 0 H VAL A 22 -0.238 -9.887 0.341 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.224 -9.611 -0.096 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.457 -12.112 -0.053 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.345 -13.075 -1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.904 -12.417 0.214 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.182 -11.506 -1.288 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.424 -12.010 -2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.261 -10.441 -2.479 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.613 -10.593 -1.824 1.00 0.00 H new ATOM 335 N GLN A 23 -3.786 -10.897 2.044 1.00 0.00 N ATOM 336 CA GLN A 23 -4.094 -11.259 3.457 1.00 0.00 C ATOM 337 C GLN A 23 -4.597 -12.703 3.528 1.00 0.00 C ATOM 338 O GLN A 23 -5.759 -12.975 3.301 1.00 0.00 O ATOM 339 CB GLN A 23 -5.192 -10.285 3.886 1.00 0.00 C ATOM 340 CG GLN A 23 -5.650 -10.624 5.307 1.00 0.00 C ATOM 341 CD GLN A 23 -5.378 -9.434 6.228 1.00 0.00 C ATOM 342 OE1 GLN A 23 -4.398 -9.503 7.089 1.00 0.00 O flip ATOM 343 NE2 GLN A 23 -6.063 -8.433 6.166 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.573 -10.969 1.399 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.219 -11.193 4.104 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.820 -9.261 3.847 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.035 -10.344 3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.713 -10.864 5.310 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.123 -11.506 5.670 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.828 -8.379 5.494 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.873 -7.646 6.786 1.00 0.00 H new ATOM 352 N ASP A 24 -3.733 -13.631 3.833 1.00 0.00 N ATOM 353 CA ASP A 24 -4.168 -15.055 3.909 1.00 0.00 C ATOM 354 C ASP A 24 -4.390 -15.471 5.366 1.00 0.00 C ATOM 355 O ASP A 24 -4.138 -14.715 6.283 1.00 0.00 O ATOM 356 CB ASP A 24 -3.021 -15.850 3.292 1.00 0.00 C ATOM 357 CG ASP A 24 -3.523 -16.600 2.057 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.727 -16.756 1.932 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.696 -17.005 1.257 1.00 0.00 O ATOM 0 H ASP A 24 -2.746 -13.466 4.033 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.110 -15.225 3.389 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.207 -15.179 3.017 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.621 -16.555 4.020 1.00 0.00 H new ATOM 364 N THR A 25 -4.860 -16.669 5.583 1.00 0.00 N ATOM 365 CA THR A 25 -5.101 -17.136 6.979 1.00 0.00 C ATOM 366 C THR A 25 -3.836 -16.957 7.823 1.00 0.00 C ATOM 367 O THR A 25 -3.847 -16.294 8.842 1.00 0.00 O ATOM 368 CB THR A 25 -5.449 -18.618 6.845 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.513 -19.245 5.978 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.858 -18.766 6.272 1.00 0.00 C ATOM 0 H THR A 25 -5.088 -17.345 4.854 1.00 0.00 H new ATOM 0 HA THR A 25 -5.894 -16.573 7.472 1.00 0.00 H new ATOM 0 HB THR A 25 -5.410 -19.090 7.826 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.733 -20.196 5.892 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.103 -19.824 6.178 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.574 -18.286 6.939 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.903 -18.294 5.290 1.00 0.00 H new ATOM 378 N SER A 26 -2.746 -17.544 7.408 1.00 0.00 N ATOM 379 CA SER A 26 -1.484 -17.409 8.186 1.00 0.00 C ATOM 380 C SER A 26 -1.226 -15.940 8.526 1.00 0.00 C ATOM 381 O SER A 26 -0.844 -15.604 9.629 1.00 0.00 O ATOM 382 CB SER A 26 -0.395 -17.948 7.261 1.00 0.00 C ATOM 383 OG SER A 26 -0.574 -19.348 7.092 1.00 0.00 O ATOM 0 H SER A 26 -2.676 -18.111 6.563 1.00 0.00 H new ATOM 0 HA SER A 26 -1.520 -17.949 9.132 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.440 -17.445 6.295 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.590 -17.744 7.681 1.00 0.00 H new ATOM 0 HG SER A 26 0.122 -19.697 6.497 1.00 0.00 H new ATOM 389 N GLY A 27 -1.432 -15.065 7.583 1.00 0.00 N ATOM 390 CA GLY A 27 -1.201 -13.617 7.847 1.00 0.00 C ATOM 391 C GLY A 27 -1.094 -12.866 6.519 1.00 0.00 C ATOM 392 O GLY A 27 -1.256 -13.434 5.458 1.00 0.00 O ATOM 0 H GLY A 27 -1.750 -15.289 6.640 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.019 -13.210 8.442 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.288 -13.484 8.427 1.00 0.00 H new ATOM 396 N THR A 28 -0.821 -11.591 6.570 1.00 0.00 N ATOM 397 CA THR A 28 -0.703 -10.803 5.310 1.00 0.00 C ATOM 398 C THR A 28 0.711 -10.928 4.737 1.00 0.00 C ATOM 399 O THR A 28 1.675 -10.505 5.341 1.00 0.00 O ATOM 400 CB THR A 28 -0.987 -9.356 5.720 1.00 0.00 C ATOM 401 OG1 THR A 28 -1.987 -9.341 6.728 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.470 -8.564 4.506 1.00 0.00 C ATOM 0 H THR A 28 -0.675 -11.061 7.429 1.00 0.00 H new ATOM 0 HA THR A 28 -1.390 -11.153 4.540 1.00 0.00 H new ATOM 0 HB THR A 28 -0.075 -8.901 6.105 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.864 -9.499 6.321 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.672 -7.534 4.800 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.701 -8.577 3.734 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.383 -9.015 4.117 1.00 0.00 H new ATOM 410 N TYR A 29 0.843 -11.506 3.573 1.00 0.00 N ATOM 411 CA TYR A 29 2.197 -11.654 2.968 1.00 0.00 C ATOM 412 C TYR A 29 2.302 -10.811 1.695 1.00 0.00 C ATOM 413 O TYR A 29 1.562 -9.867 1.499 1.00 0.00 O ATOM 414 CB TYR A 29 2.329 -13.140 2.636 1.00 0.00 C ATOM 415 CG TYR A 29 1.339 -13.511 1.558 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.029 -13.864 1.902 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.732 -13.502 0.214 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.888 -14.209 0.902 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.815 -13.847 -0.785 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.495 -14.201 -0.442 1.00 0.00 C ATOM 421 OH TYR A 29 -1.399 -14.541 -1.427 1.00 0.00 O ATOM 0 H TYR A 29 0.074 -11.881 3.017 1.00 0.00 H new ATOM 0 HA TYR A 29 2.985 -11.317 3.641 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.343 -13.359 2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.150 -13.739 3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.274 -13.870 2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.743 -13.229 -0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.899 -14.481 1.167 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.118 -13.840 -1.822 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.965 -14.483 -2.304 1.00 0.00 H new ATOM 431 N TYR A 30 3.216 -11.148 0.829 1.00 0.00 N ATOM 432 CA TYR A 30 3.371 -10.371 -0.432 1.00 0.00 C ATOM 433 C TYR A 30 3.449 -11.322 -1.627 1.00 0.00 C ATOM 434 O TYR A 30 4.203 -12.275 -1.627 1.00 0.00 O ATOM 435 CB TYR A 30 4.682 -9.603 -0.264 1.00 0.00 C ATOM 436 CG TYR A 30 4.544 -8.625 0.878 1.00 0.00 C ATOM 437 CD1 TYR A 30 3.837 -7.431 0.695 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.118 -8.915 2.121 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.705 -6.526 1.754 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.985 -8.011 3.181 1.00 0.00 C ATOM 441 CZ TYR A 30 4.279 -6.816 2.998 1.00 0.00 C ATOM 442 OH TYR A 30 4.147 -5.924 4.043 1.00 0.00 O ATOM 0 H TYR A 30 3.863 -11.929 0.940 1.00 0.00 H new ATOM 0 HA TYR A 30 2.531 -9.701 -0.615 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.500 -10.296 -0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.927 -9.073 -1.184 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.393 -7.208 -0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.664 -9.836 2.262 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.161 -5.604 1.612 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.427 -8.235 4.140 1.00 0.00 H new ATOM 0 HH TYR A 30 4.603 -6.278 4.835 1.00 0.00 H new ATOM 452 N TRP A 31 2.671 -11.075 -2.645 1.00 0.00 N ATOM 453 CA TRP A 31 2.698 -11.971 -3.835 1.00 0.00 C ATOM 454 C TRP A 31 3.565 -11.366 -4.940 1.00 0.00 C ATOM 455 O TRP A 31 3.221 -10.371 -5.546 1.00 0.00 O ATOM 456 CB TRP A 31 1.242 -12.073 -4.279 1.00 0.00 C ATOM 457 CG TRP A 31 1.174 -12.659 -5.652 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.093 -13.495 -6.190 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.148 -12.471 -6.669 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.696 -13.831 -7.471 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.503 -13.225 -7.813 1.00 0.00 C ATOM 462 CE3 TRP A 31 -1.044 -11.727 -6.708 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.297 -13.239 -8.955 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.853 -11.739 -7.856 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.480 -12.493 -8.978 1.00 0.00 C ATOM 0 H TRP A 31 2.019 -10.293 -2.704 1.00 0.00 H new ATOM 0 HA TRP A 31 3.124 -12.948 -3.609 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.681 -12.694 -3.580 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.779 -11.086 -4.271 1.00 0.00 H new ATOM 0 HD1 TRP A 31 2.990 -13.843 -5.699 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.220 -14.451 -8.088 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.340 -11.142 -5.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.005 -13.822 -9.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.767 -11.164 -7.875 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.105 -12.498 -9.859 1.00 0.00 H new ATOM 476 N HIS A 32 4.689 -11.967 -5.201 1.00 0.00 N ATOM 477 CA HIS A 32 5.599 -11.450 -6.259 1.00 0.00 C ATOM 478 C HIS A 32 5.062 -11.817 -7.646 1.00 0.00 C ATOM 479 O HIS A 32 5.026 -12.969 -8.029 1.00 0.00 O ATOM 480 CB HIS A 32 6.937 -12.142 -5.992 1.00 0.00 C ATOM 481 CG HIS A 32 8.067 -11.203 -6.316 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.392 -11.528 -6.068 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.086 -9.945 -6.867 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.145 -10.487 -6.467 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.400 -9.496 -6.962 1.00 0.00 N ATOM 0 H HIS A 32 5.021 -12.804 -4.721 1.00 0.00 H new ATOM 0 HA HIS A 32 5.690 -10.364 -6.238 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.996 -12.451 -4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.017 -13.045 -6.597 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.214 -9.389 -7.179 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.222 -10.457 -6.395 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.724 -8.602 -7.331 1.00 0.00 H new ATOM 493 N ILE A 33 4.637 -10.837 -8.392 1.00 0.00 N ATOM 494 CA ILE A 33 4.087 -11.093 -9.754 1.00 0.00 C ATOM 495 C ILE A 33 5.168 -11.588 -10.732 1.00 0.00 C ATOM 496 O ILE A 33 4.904 -12.453 -11.543 1.00 0.00 O ATOM 497 CB ILE A 33 3.543 -9.735 -10.204 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.536 -9.223 -9.170 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.852 -9.886 -11.560 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.750 -8.048 -9.754 1.00 0.00 C ATOM 0 H ILE A 33 4.647 -9.856 -8.113 1.00 0.00 H new ATOM 0 HA ILE A 33 3.328 -11.875 -9.737 1.00 0.00 H new ATOM 0 HB ILE A 33 4.365 -9.025 -10.294 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.854 -10.024 -8.885 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.057 -8.911 -8.265 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.465 -8.919 -11.881 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.569 -10.251 -12.295 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.029 -10.595 -11.472 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.034 -7.686 -9.016 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.438 -7.245 -10.017 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.216 -8.375 -10.647 1.00 0.00 H new ATOM 512 N PRO A 34 6.345 -11.014 -10.650 1.00 0.00 N ATOM 513 CA PRO A 34 7.439 -11.408 -11.574 1.00 0.00 C ATOM 514 C PRO A 34 8.025 -12.776 -11.205 1.00 0.00 C ATOM 515 O PRO A 34 8.072 -13.675 -12.021 1.00 0.00 O ATOM 516 CB PRO A 34 8.474 -10.300 -11.399 1.00 0.00 C ATOM 517 CG PRO A 34 8.223 -9.735 -10.038 1.00 0.00 C ATOM 518 CD PRO A 34 6.769 -9.966 -9.712 1.00 0.00 C ATOM 0 HA PRO A 34 7.098 -11.512 -12.604 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.488 -10.692 -11.481 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.365 -9.535 -12.168 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.863 -10.217 -9.299 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.456 -8.671 -10.016 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.640 -10.283 -8.677 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.183 -9.056 -9.842 1.00 0.00 H new ATOM 526 N THR A 35 8.482 -12.944 -9.995 1.00 0.00 N ATOM 527 CA THR A 35 9.071 -14.260 -9.603 1.00 0.00 C ATOM 528 C THR A 35 7.977 -15.212 -9.115 1.00 0.00 C ATOM 529 O THR A 35 8.213 -16.384 -8.895 1.00 0.00 O ATOM 530 CB THR A 35 10.046 -13.938 -8.471 1.00 0.00 C ATOM 531 OG1 THR A 35 9.314 -13.633 -7.292 1.00 0.00 O ATOM 532 CG2 THR A 35 10.910 -12.741 -8.865 1.00 0.00 C ATOM 0 H THR A 35 8.474 -12.233 -9.263 1.00 0.00 H new ATOM 0 HA THR A 35 9.566 -14.753 -10.440 1.00 0.00 H new ATOM 0 HB THR A 35 10.689 -14.799 -8.286 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.626 -12.780 -6.925 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.605 -12.512 -8.057 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.470 -12.979 -9.769 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.272 -11.877 -9.050 1.00 0.00 H new ATOM 540 N GLY A 36 6.782 -14.721 -8.945 1.00 0.00 N ATOM 541 CA GLY A 36 5.675 -15.599 -8.472 1.00 0.00 C ATOM 542 C GLY A 36 6.016 -16.164 -7.092 1.00 0.00 C ATOM 543 O GLY A 36 5.377 -17.078 -6.610 1.00 0.00 O ATOM 0 H GLY A 36 6.523 -13.749 -9.113 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.745 -15.033 -8.424 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.516 -16.413 -9.179 1.00 0.00 H new ATOM 547 N THR A 37 7.018 -15.628 -6.448 1.00 0.00 N ATOM 548 CA THR A 37 7.394 -16.135 -5.096 1.00 0.00 C ATOM 549 C THR A 37 6.578 -15.419 -4.022 1.00 0.00 C ATOM 550 O THR A 37 6.058 -14.350 -4.242 1.00 0.00 O ATOM 551 CB THR A 37 8.874 -15.797 -4.941 1.00 0.00 C ATOM 552 OG1 THR A 37 9.564 -16.111 -6.144 1.00 0.00 O ATOM 553 CG2 THR A 37 9.467 -16.598 -3.782 1.00 0.00 C ATOM 0 H THR A 37 7.592 -14.862 -6.799 1.00 0.00 H new ATOM 0 HA THR A 37 7.204 -17.203 -4.991 1.00 0.00 H new ATOM 0 HB THR A 37 8.980 -14.732 -4.732 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.545 -15.336 -6.744 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.524 -16.354 -3.674 1.00 0.00 H new ATOM 0 HG22 THR A 37 8.941 -16.348 -2.860 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.359 -17.664 -3.984 1.00 0.00 H new ATOM 561 N THR A 38 6.472 -15.991 -2.859 1.00 0.00 N ATOM 562 CA THR A 38 5.695 -15.329 -1.770 1.00 0.00 C ATOM 563 C THR A 38 6.608 -15.076 -0.565 1.00 0.00 C ATOM 564 O THR A 38 7.611 -15.738 -0.389 1.00 0.00 O ATOM 565 CB THR A 38 4.583 -16.316 -1.407 1.00 0.00 C ATOM 566 OG1 THR A 38 4.816 -17.558 -2.059 1.00 0.00 O ATOM 567 CG2 THR A 38 3.234 -15.749 -1.852 1.00 0.00 C ATOM 0 H THR A 38 6.889 -16.889 -2.611 1.00 0.00 H new ATOM 0 HA THR A 38 5.288 -14.365 -2.077 1.00 0.00 H new ATOM 0 HB THR A 38 4.574 -16.471 -0.328 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.104 -18.189 -1.824 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.441 -16.451 -1.594 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.055 -14.799 -1.349 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.243 -15.592 -2.931 1.00 0.00 H new ATOM 575 N GLN A 39 6.272 -14.126 0.264 1.00 0.00 N ATOM 576 CA GLN A 39 7.132 -13.842 1.451 1.00 0.00 C ATOM 577 C GLN A 39 6.266 -13.478 2.662 1.00 0.00 C ATOM 578 O GLN A 39 5.216 -14.048 2.879 1.00 0.00 O ATOM 579 CB GLN A 39 8.003 -12.655 1.037 1.00 0.00 C ATOM 580 CG GLN A 39 8.782 -13.010 -0.231 1.00 0.00 C ATOM 581 CD GLN A 39 10.153 -12.332 -0.195 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.250 -11.124 -0.289 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.227 -13.064 -0.062 1.00 0.00 N ATOM 0 H GLN A 39 5.445 -13.537 0.173 1.00 0.00 H new ATOM 0 HA GLN A 39 7.731 -14.705 1.740 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.380 -11.778 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.693 -12.399 1.841 1.00 0.00 H new ATOM 0 HG2 GLN A 39 8.901 -14.091 -0.307 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.228 -12.688 -1.113 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.147 -14.078 0.017 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.146 -12.622 -0.037 1.00 0.00 H new ATOM 592 N TRP A 40 6.701 -12.535 3.452 1.00 0.00 N ATOM 593 CA TRP A 40 5.903 -12.137 4.649 1.00 0.00 C ATOM 594 C TRP A 40 6.156 -10.664 4.987 1.00 0.00 C ATOM 595 O TRP A 40 5.259 -9.945 5.380 1.00 0.00 O ATOM 596 CB TRP A 40 6.404 -13.036 5.778 1.00 0.00 C ATOM 597 CG TRP A 40 6.052 -14.458 5.480 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.837 -15.327 4.804 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.842 -15.189 5.836 1.00 0.00 C ATOM 600 NE1 TRP A 40 6.186 -16.546 4.723 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.954 -16.511 5.344 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.671 -14.838 6.532 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.940 -17.451 5.535 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.649 -15.782 6.725 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.784 -17.086 6.228 1.00 0.00 C ATOM 0 H TRP A 40 7.573 -12.023 3.322 1.00 0.00 H new ATOM 0 HA TRP A 40 4.831 -12.248 4.485 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.484 -12.933 5.887 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.958 -12.731 6.725 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.812 -15.106 4.395 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.570 -17.370 4.261 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.557 -13.837 6.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.049 -18.454 5.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.753 -15.502 7.260 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.995 -17.807 6.381 1.00 0.00 H new ATOM 616 N GLU A 41 7.372 -10.211 4.839 1.00 0.00 N ATOM 617 CA GLU A 41 7.680 -8.787 5.153 1.00 0.00 C ATOM 618 C GLU A 41 7.739 -7.963 3.865 1.00 0.00 C ATOM 619 O GLU A 41 7.840 -8.507 2.783 1.00 0.00 O ATOM 620 CB GLU A 41 9.048 -8.818 5.834 1.00 0.00 C ATOM 621 CG GLU A 41 9.054 -9.900 6.916 1.00 0.00 C ATOM 622 CD GLU A 41 10.209 -9.647 7.885 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.037 -8.803 7.583 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.247 -10.300 8.915 1.00 0.00 O ATOM 0 H GLU A 41 8.164 -10.765 4.514 1.00 0.00 H new ATOM 0 HA GLU A 41 6.920 -8.330 5.787 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.828 -9.019 5.099 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.269 -7.846 6.275 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.106 -9.896 7.454 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.157 -10.885 6.460 1.00 0.00 H new ATOM 631 N PRO A 42 7.674 -6.670 4.027 1.00 0.00 N ATOM 632 CA PRO A 42 7.720 -5.752 2.863 1.00 0.00 C ATOM 633 C PRO A 42 9.138 -5.693 2.285 1.00 0.00 C ATOM 634 O PRO A 42 10.087 -5.440 3.000 1.00 0.00 O ATOM 635 CB PRO A 42 7.319 -4.403 3.457 1.00 0.00 C ATOM 636 CG PRO A 42 7.673 -4.497 4.907 1.00 0.00 C ATOM 637 CD PRO A 42 7.552 -5.948 5.298 1.00 0.00 C ATOM 0 HA PRO A 42 7.071 -6.063 2.045 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.852 -3.585 2.973 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.254 -4.213 3.322 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.686 -4.134 5.081 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.006 -3.879 5.508 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.334 -6.239 5.999 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.597 -6.152 5.783 1.00 0.00 H new ATOM 645 N PRO A 43 9.230 -5.927 1.004 1.00 0.00 N ATOM 646 CA PRO A 43 10.545 -5.899 0.318 1.00 0.00 C ATOM 647 C PRO A 43 11.046 -4.457 0.187 1.00 0.00 C ATOM 648 O PRO A 43 10.930 -3.843 -0.855 1.00 0.00 O ATOM 649 CB PRO A 43 10.247 -6.499 -1.054 1.00 0.00 C ATOM 650 CG PRO A 43 8.789 -6.254 -1.274 1.00 0.00 C ATOM 651 CD PRO A 43 8.132 -6.238 0.083 1.00 0.00 C ATOM 0 HA PRO A 43 11.322 -6.444 0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.848 -6.026 -1.831 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.476 -7.564 -1.077 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.631 -5.307 -1.789 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.358 -7.034 -1.901 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.342 -5.488 0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.675 -7.200 0.317 1.00 0.00 H new