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 :FLIP no HD1:sc= -7.73! C(o=-12!,f=-11!) USER MOD Set 1.2: A 35 THR OG1 : rot 113:sc= -3.22! USER MOD Set 1.3: A 37 THR OG1 : rot 180:sc=-0.00209 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc=-0.00373 X(o=-0.0037,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -1.95! USER MOD Single : A 29 TYR OH : rot -30:sc= -1.45! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00743 USER MOD Single : A 39 GLN : amide:sc=-0.00867 X(o=-0.0087,f=0.39) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.963 -0.350 -1.946 1.00 0.00 N ATOM 205 CA LEU A 15 5.994 -1.361 -2.316 1.00 0.00 C ATOM 206 C LEU A 15 6.531 -1.070 -3.719 1.00 0.00 C ATOM 207 O LEU A 15 5.977 -0.263 -4.439 1.00 0.00 O ATOM 208 CB LEU A 15 5.258 -2.704 -2.295 1.00 0.00 C ATOM 209 CG LEU A 15 5.173 -3.219 -0.857 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.585 -3.384 -0.289 1.00 0.00 C ATOM 211 CD2 LEU A 15 4.395 -2.215 -0.001 1.00 0.00 C ATOM 0 HA LEU A 15 6.846 -1.352 -1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.257 -2.588 -2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.781 -3.427 -2.921 1.00 0.00 H new ATOM 0 HG LEU A 15 4.662 -4.181 -0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.524 -3.751 0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.141 -4.097 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.096 -2.421 -0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.334 -2.581 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.907 -1.253 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.389 -2.095 -0.404 1.00 0.00 H new ATOM 223 N PRO A 16 7.595 -1.742 -4.065 1.00 0.00 N ATOM 224 CA PRO A 16 8.210 -1.554 -5.401 1.00 0.00 C ATOM 225 C PRO A 16 7.304 -2.142 -6.485 1.00 0.00 C ATOM 226 O PRO A 16 6.152 -2.447 -6.245 1.00 0.00 O ATOM 227 CB PRO A 16 9.526 -2.322 -5.301 1.00 0.00 C ATOM 228 CG PRO A 16 9.296 -3.338 -4.229 1.00 0.00 C ATOM 229 CD PRO A 16 8.317 -2.731 -3.257 1.00 0.00 C ATOM 0 HA PRO A 16 8.360 -0.508 -5.667 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.779 -2.797 -6.249 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.353 -1.659 -5.046 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.900 -4.262 -4.651 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.231 -3.591 -3.729 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.642 -3.482 -2.846 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.826 -2.265 -2.414 1.00 0.00 H new ATOM 237 N ALA A 17 7.807 -2.299 -7.678 1.00 0.00 N ATOM 238 CA ALA A 17 6.964 -2.863 -8.771 1.00 0.00 C ATOM 239 C ALA A 17 7.146 -4.380 -8.861 1.00 0.00 C ATOM 240 O ALA A 17 8.238 -4.874 -9.060 1.00 0.00 O ATOM 241 CB ALA A 17 7.465 -2.186 -10.047 1.00 0.00 C ATOM 0 H ALA A 17 8.763 -2.062 -7.944 1.00 0.00 H new ATOM 0 HA ALA A 17 5.902 -2.684 -8.603 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.893 -2.549 -10.900 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.340 -1.107 -9.959 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.520 -2.419 -10.192 1.00 0.00 H new ATOM 247 N GLY A 18 6.081 -5.122 -8.721 1.00 0.00 N ATOM 248 CA GLY A 18 6.190 -6.605 -8.806 1.00 0.00 C ATOM 249 C GLY A 18 5.853 -7.234 -7.454 1.00 0.00 C ATOM 250 O GLY A 18 5.914 -8.434 -7.290 1.00 0.00 O ATOM 0 H GLY A 18 5.141 -4.765 -8.552 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.513 -6.984 -9.571 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.199 -6.887 -9.106 1.00 0.00 H new ATOM 254 N TRP A 19 5.500 -6.443 -6.479 1.00 0.00 N ATOM 255 CA TRP A 19 5.162 -7.016 -5.149 1.00 0.00 C ATOM 256 C TRP A 19 3.726 -6.644 -4.766 1.00 0.00 C ATOM 257 O TRP A 19 3.297 -5.522 -4.945 1.00 0.00 O ATOM 258 CB TRP A 19 6.163 -6.388 -4.187 1.00 0.00 C ATOM 259 CG TRP A 19 7.474 -7.096 -4.308 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.518 -6.675 -5.058 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.898 -8.341 -3.679 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.557 -7.579 -4.927 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.223 -8.624 -4.089 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.268 -9.242 -2.802 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.899 -9.761 -3.642 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.945 -10.387 -2.352 1.00 0.00 C ATOM 267 CH2 TRP A 19 9.258 -10.646 -2.771 1.00 0.00 C ATOM 0 H TRP A 19 5.431 -5.428 -6.547 1.00 0.00 H new ATOM 0 HA TRP A 19 5.218 -8.104 -5.135 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.286 -5.329 -4.412 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.793 -6.455 -3.164 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.537 -5.779 -5.661 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.460 -7.485 -5.393 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.257 -9.052 -2.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.910 -9.955 -3.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.451 -11.072 -1.679 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.773 -11.528 -2.421 1.00 0.00 H new ATOM 278 N MET A 20 2.977 -7.579 -4.246 1.00 0.00 N ATOM 279 CA MET A 20 1.568 -7.277 -3.860 1.00 0.00 C ATOM 280 C MET A 20 1.350 -7.530 -2.375 1.00 0.00 C ATOM 281 O MET A 20 2.207 -8.035 -1.678 1.00 0.00 O ATOM 282 CB MET A 20 0.714 -8.241 -4.685 1.00 0.00 C ATOM 283 CG MET A 20 -0.775 -7.921 -4.521 1.00 0.00 C ATOM 284 SD MET A 20 -1.065 -6.163 -4.843 1.00 0.00 S ATOM 285 CE MET A 20 -2.734 -6.326 -5.523 1.00 0.00 C ATOM 0 H MET A 20 3.279 -8.538 -4.072 1.00 0.00 H new ATOM 0 HA MET A 20 1.314 -6.233 -4.045 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.992 -8.172 -5.737 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.908 -9.267 -4.370 1.00 0.00 H new ATOM 0 HG2 MET A 20 -1.364 -8.528 -5.208 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.102 -8.174 -3.512 1.00 0.00 H new ATOM 0 HE1 MET A 20 -3.114 -5.341 -5.794 1.00 0.00 H new ATOM 0 HE2 MET A 20 -2.706 -6.961 -6.409 1.00 0.00 H new ATOM 0 HE3 MET A 20 -3.389 -6.774 -4.776 1.00 0.00 H new ATOM 295 N ARG A 21 0.193 -7.190 -1.900 1.00 0.00 N ATOM 296 CA ARG A 21 -0.133 -7.413 -0.463 1.00 0.00 C ATOM 297 C ARG A 21 -1.362 -8.319 -0.348 1.00 0.00 C ATOM 298 O ARG A 21 -2.476 -7.896 -0.581 1.00 0.00 O ATOM 299 CB ARG A 21 -0.431 -6.024 0.101 1.00 0.00 C ATOM 300 CG ARG A 21 -0.506 -6.099 1.627 1.00 0.00 C ATOM 301 CD ARG A 21 -1.325 -4.920 2.157 1.00 0.00 C ATOM 302 NE ARG A 21 -2.430 -5.541 2.938 1.00 0.00 N ATOM 303 CZ ARG A 21 -2.818 -5.003 4.061 1.00 0.00 C ATOM 304 NH1 ARG A 21 -2.546 -3.751 4.313 1.00 0.00 N ATOM 305 NH2 ARG A 21 -3.475 -5.716 4.934 1.00 0.00 N ATOM 0 H ARG A 21 -0.553 -6.762 -2.448 1.00 0.00 H new ATOM 0 HA ARG A 21 0.678 -7.899 0.079 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.346 -5.322 -0.202 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.372 -5.650 -0.302 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.963 -7.040 1.933 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.497 -6.079 2.052 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.717 -4.267 2.783 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.712 -4.310 1.341 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.884 -6.388 2.595 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.030 -3.194 3.632 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.849 -3.330 5.191 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.685 -6.695 4.738 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.778 -5.295 5.812 1.00 0.00 H new ATOM 319 N VAL A 22 -1.171 -9.562 0.000 1.00 0.00 N ATOM 320 CA VAL A 22 -2.336 -10.485 0.116 1.00 0.00 C ATOM 321 C VAL A 22 -2.645 -10.777 1.586 1.00 0.00 C ATOM 322 O VAL A 22 -1.875 -10.458 2.471 1.00 0.00 O ATOM 323 CB VAL A 22 -1.903 -11.765 -0.594 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.059 -12.766 -0.598 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.504 -11.440 -2.035 1.00 0.00 C ATOM 0 H VAL A 22 -0.263 -9.977 0.208 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.238 -10.056 -0.321 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.051 -12.198 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.748 -13.679 -1.105 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.342 -13.000 0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.913 -12.334 -1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.195 -12.354 -2.542 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.355 -11.005 -2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.678 -10.729 -2.032 1.00 0.00 H new ATOM 335 N GLN A 23 -3.766 -11.387 1.846 1.00 0.00 N ATOM 336 CA GLN A 23 -4.134 -11.710 3.254 1.00 0.00 C ATOM 337 C GLN A 23 -4.320 -13.221 3.416 1.00 0.00 C ATOM 338 O GLN A 23 -5.416 -13.735 3.310 1.00 0.00 O ATOM 339 CB GLN A 23 -5.455 -10.979 3.497 1.00 0.00 C ATOM 340 CG GLN A 23 -5.206 -9.752 4.377 1.00 0.00 C ATOM 341 CD GLN A 23 -5.611 -8.489 3.616 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.597 -7.859 3.942 1.00 0.00 O ATOM 343 NE2 GLN A 23 -4.885 -8.089 2.608 1.00 0.00 N ATOM 0 H GLN A 23 -4.446 -11.677 1.143 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.364 -11.405 3.963 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.895 -10.675 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.169 -11.647 3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.778 -9.832 5.301 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.154 -9.699 4.657 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.057 -8.618 2.334 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.146 -7.247 2.094 1.00 0.00 H new ATOM 352 N ASP A 24 -3.261 -13.937 3.671 1.00 0.00 N ATOM 353 CA ASP A 24 -3.385 -15.413 3.839 1.00 0.00 C ATOM 354 C ASP A 24 -4.024 -15.737 5.191 1.00 0.00 C ATOM 355 O ASP A 24 -3.911 -14.985 6.139 1.00 0.00 O ATOM 356 CB ASP A 24 -1.955 -15.940 3.781 1.00 0.00 C ATOM 357 CG ASP A 24 -1.823 -16.931 2.624 1.00 0.00 C ATOM 358 OD1 ASP A 24 -2.643 -16.873 1.723 1.00 0.00 O ATOM 359 OD2 ASP A 24 -0.904 -17.733 2.660 1.00 0.00 O ATOM 0 H ASP A 24 -2.316 -13.566 3.770 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.015 -15.865 3.073 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.257 -15.114 3.647 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.697 -16.426 4.722 1.00 0.00 H new ATOM 364 N THR A 25 -4.699 -16.849 5.287 1.00 0.00 N ATOM 365 CA THR A 25 -5.348 -17.218 6.579 1.00 0.00 C ATOM 366 C THR A 25 -4.349 -17.081 7.731 1.00 0.00 C ATOM 367 O THR A 25 -4.725 -16.935 8.877 1.00 0.00 O ATOM 368 CB THR A 25 -5.774 -18.676 6.406 1.00 0.00 C ATOM 369 OG1 THR A 25 -6.193 -19.197 7.660 1.00 0.00 O ATOM 370 CG2 THR A 25 -4.594 -19.494 5.879 1.00 0.00 C ATOM 0 H THR A 25 -4.830 -17.518 4.528 1.00 0.00 H new ATOM 0 HA THR A 25 -6.194 -16.573 6.816 1.00 0.00 H new ATOM 0 HB THR A 25 -6.599 -18.733 5.695 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.468 -20.131 7.551 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.898 -20.533 5.756 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.274 -19.093 4.917 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.768 -19.439 6.588 1.00 0.00 H new ATOM 378 N SER A 26 -3.077 -17.127 7.438 1.00 0.00 N ATOM 379 CA SER A 26 -2.059 -16.999 8.521 1.00 0.00 C ATOM 380 C SER A 26 -1.751 -15.524 8.786 1.00 0.00 C ATOM 381 O SER A 26 -1.521 -15.119 9.908 1.00 0.00 O ATOM 382 CB SER A 26 -0.819 -17.717 7.988 1.00 0.00 C ATOM 383 OG SER A 26 -0.662 -18.952 8.674 1.00 0.00 O ATOM 0 H SER A 26 -2.699 -17.247 6.498 1.00 0.00 H new ATOM 0 HA SER A 26 -2.404 -17.426 9.463 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.918 -17.893 6.917 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.065 -17.095 8.128 1.00 0.00 H new ATOM 0 HG SER A 26 0.131 -19.417 8.334 1.00 0.00 H new ATOM 389 N GLY A 27 -1.749 -14.719 7.761 1.00 0.00 N ATOM 390 CA GLY A 27 -1.457 -13.269 7.952 1.00 0.00 C ATOM 391 C GLY A 27 -1.286 -12.601 6.587 1.00 0.00 C ATOM 392 O GLY A 27 -1.343 -13.244 5.558 1.00 0.00 O ATOM 0 H GLY A 27 -1.937 -15.001 6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.268 -12.793 8.503 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.552 -13.144 8.546 1.00 0.00 H new ATOM 396 N THR A 28 -1.079 -11.313 6.569 1.00 0.00 N ATOM 397 CA THR A 28 -0.906 -10.603 5.269 1.00 0.00 C ATOM 398 C THR A 28 0.547 -10.704 4.797 1.00 0.00 C ATOM 399 O THR A 28 1.455 -10.215 5.441 1.00 0.00 O ATOM 400 CB THR A 28 -1.275 -9.148 5.562 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.639 -9.076 5.950 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.053 -8.301 4.307 1.00 0.00 C ATOM 0 H THR A 28 -1.022 -10.721 7.398 1.00 0.00 H new ATOM 0 HA THR A 28 -1.524 -11.031 4.480 1.00 0.00 H new ATOM 0 HB THR A 28 -0.648 -8.769 6.369 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.876 -8.144 6.140 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.316 -7.264 4.517 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.005 -8.357 4.011 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.679 -8.678 3.498 1.00 0.00 H new ATOM 410 N TYR A 29 0.775 -11.331 3.675 1.00 0.00 N ATOM 411 CA TYR A 29 2.172 -11.457 3.163 1.00 0.00 C ATOM 412 C TYR A 29 2.323 -10.682 1.852 1.00 0.00 C ATOM 413 O TYR A 29 1.605 -9.737 1.593 1.00 0.00 O ATOM 414 CB TYR A 29 2.387 -12.954 2.936 1.00 0.00 C ATOM 415 CG TYR A 29 1.515 -13.430 1.799 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.180 -13.773 2.039 1.00 0.00 C ATOM 417 CD2 TYR A 29 2.044 -13.533 0.506 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.628 -14.219 0.986 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.236 -13.978 -0.547 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.100 -14.321 -0.307 1.00 0.00 C ATOM 421 OH TYR A 29 -0.897 -14.761 -1.345 1.00 0.00 O ATOM 0 H TYR A 29 0.057 -11.761 3.091 1.00 0.00 H new ATOM 0 HA TYR A 29 2.904 -11.049 3.859 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.435 -13.150 2.709 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.149 -13.507 3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.227 -13.694 3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.075 -13.269 0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.658 -14.484 1.171 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.643 -14.057 -1.544 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.572 -15.381 -0.999 1.00 0.00 H new ATOM 431 N TYR A 30 3.252 -11.073 1.023 1.00 0.00 N ATOM 432 CA TYR A 30 3.444 -10.352 -0.268 1.00 0.00 C ATOM 433 C TYR A 30 3.541 -11.348 -1.428 1.00 0.00 C ATOM 434 O TYR A 30 4.109 -12.414 -1.301 1.00 0.00 O ATOM 435 CB TYR A 30 4.758 -9.588 -0.103 1.00 0.00 C ATOM 436 CG TYR A 30 4.571 -8.481 0.906 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.757 -8.738 2.270 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.214 -7.197 0.478 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.583 -7.712 3.205 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.041 -6.171 1.414 1.00 0.00 C ATOM 441 CZ TYR A 30 4.226 -6.428 2.777 1.00 0.00 C ATOM 442 OH TYR A 30 4.055 -5.416 3.700 1.00 0.00 O ATOM 0 H TYR A 30 3.884 -11.857 1.182 1.00 0.00 H new ATOM 0 HA TYR A 30 2.611 -9.687 -0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.546 -10.265 0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.073 -9.173 -1.060 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.035 -9.728 2.600 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.072 -6.998 -0.574 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.724 -7.911 4.257 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.765 -5.180 1.084 1.00 0.00 H new ATOM 0 HH TYR A 30 3.810 -4.588 3.236 1.00 0.00 H new ATOM 452 N TRP A 31 2.987 -11.002 -2.558 1.00 0.00 N ATOM 453 CA TRP A 31 3.040 -11.920 -3.733 1.00 0.00 C ATOM 454 C TRP A 31 3.925 -11.319 -4.829 1.00 0.00 C ATOM 455 O TRP A 31 3.774 -10.175 -5.204 1.00 0.00 O ATOM 456 CB TRP A 31 1.586 -12.032 -4.200 1.00 0.00 C ATOM 457 CG TRP A 31 1.531 -12.478 -5.627 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.454 -13.255 -6.238 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.515 -12.183 -6.627 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.068 -13.457 -7.552 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.878 -12.816 -7.839 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.674 -11.434 -6.599 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.088 -12.709 -8.984 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.473 -11.326 -7.749 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.092 -11.961 -8.939 1.00 0.00 C ATOM 0 H TRP A 31 2.499 -10.121 -2.719 1.00 0.00 H new ATOM 0 HA TRP A 31 3.464 -12.894 -3.490 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.048 -12.740 -3.570 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.088 -11.068 -4.094 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.346 -13.653 -5.777 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.597 -14.011 -8.226 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.975 -10.939 -5.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.386 -13.200 -9.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.386 -10.750 -7.716 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.710 -11.872 -9.821 1.00 0.00 H new ATOM 476 N HIS A 32 4.846 -12.080 -5.343 1.00 0.00 N ATOM 477 CA HIS A 32 5.739 -11.546 -6.409 1.00 0.00 C ATOM 478 C HIS A 32 5.088 -11.729 -7.786 1.00 0.00 C ATOM 479 O HIS A 32 5.105 -12.796 -8.362 1.00 0.00 O ATOM 480 CB HIS A 32 7.022 -12.368 -6.292 1.00 0.00 C ATOM 481 CG HIS A 32 8.171 -11.604 -6.889 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.327 -12.020 -7.501 1.00 0.00 N flip ATOM 483 CD2 HIS A 32 8.222 -10.218 -6.889 1.00 0.00 C flip ATOM 484 CE1 HIS A 32 10.085 -10.915 -7.876 1.00 0.00 C flip ATOM 485 NE2 HIS A 32 9.374 -9.855 -7.483 1.00 0.00 N flip ATOM 0 H HIS A 32 5.021 -13.048 -5.073 1.00 0.00 H new ATOM 0 HA HIS A 32 5.933 -10.479 -6.298 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.227 -12.592 -5.245 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.902 -13.322 -6.805 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.474 -9.552 -6.486 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.042 -10.915 -8.377 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.668 -8.888 -7.617 1.00 0.00 H new ATOM 493 N ILE A 33 4.505 -10.684 -8.306 1.00 0.00 N ATOM 494 CA ILE A 33 3.832 -10.758 -9.634 1.00 0.00 C ATOM 495 C ILE A 33 4.778 -11.243 -10.750 1.00 0.00 C ATOM 496 O ILE A 33 4.370 -12.019 -11.592 1.00 0.00 O ATOM 497 CB ILE A 33 3.381 -9.325 -9.911 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.220 -8.970 -8.978 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.920 -9.206 -11.365 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.806 -7.515 -9.204 1.00 0.00 C ATOM 0 H ILE A 33 4.466 -9.768 -7.860 1.00 0.00 H new ATOM 0 HA ILE A 33 3.011 -11.475 -9.619 1.00 0.00 H new ATOM 0 HB ILE A 33 4.212 -8.642 -9.737 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.375 -9.632 -9.165 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.517 -9.117 -7.940 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.598 -8.183 -11.562 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.745 -9.462 -12.030 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.088 -9.888 -11.540 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.980 -7.264 -8.539 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.651 -6.860 -8.995 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.492 -7.383 -10.239 1.00 0.00 H new ATOM 512 N PRO A 34 5.997 -10.757 -10.756 1.00 0.00 N ATOM 513 CA PRO A 34 6.953 -11.148 -11.826 1.00 0.00 C ATOM 514 C PRO A 34 7.377 -12.618 -11.705 1.00 0.00 C ATOM 515 O PRO A 34 7.074 -13.426 -12.558 1.00 0.00 O ATOM 516 CB PRO A 34 8.138 -10.210 -11.614 1.00 0.00 C ATOM 517 CG PRO A 34 8.062 -9.812 -10.177 1.00 0.00 C ATOM 518 CD PRO A 34 6.605 -9.820 -9.796 1.00 0.00 C ATOM 0 HA PRO A 34 6.518 -11.063 -12.822 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.081 -10.709 -11.836 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.075 -9.341 -12.268 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.628 -10.505 -9.554 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.495 -8.823 -10.027 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.462 -10.152 -8.768 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.165 -8.826 -9.874 1.00 0.00 H new ATOM 526 N THR A 35 8.082 -12.974 -10.667 1.00 0.00 N ATOM 527 CA THR A 35 8.524 -14.393 -10.527 1.00 0.00 C ATOM 528 C THR A 35 7.441 -15.231 -9.841 1.00 0.00 C ATOM 529 O THR A 35 7.216 -16.373 -10.190 1.00 0.00 O ATOM 530 CB THR A 35 9.785 -14.339 -9.671 1.00 0.00 C ATOM 531 OG1 THR A 35 10.293 -13.012 -9.659 1.00 0.00 O ATOM 532 CG2 THR A 35 10.838 -15.284 -10.250 1.00 0.00 C ATOM 0 H THR A 35 8.370 -12.350 -9.914 1.00 0.00 H new ATOM 0 HA THR A 35 8.711 -14.857 -11.495 1.00 0.00 H new ATOM 0 HB THR A 35 9.545 -14.645 -8.653 1.00 0.00 H new ATOM 0 HG1 THR A 35 10.210 -12.638 -8.757 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.739 -15.244 -9.637 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.449 -16.302 -10.257 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.079 -14.980 -11.269 1.00 0.00 H new ATOM 540 N GLY A 36 6.765 -14.678 -8.873 1.00 0.00 N ATOM 541 CA GLY A 36 5.698 -15.452 -8.178 1.00 0.00 C ATOM 542 C GLY A 36 6.175 -15.858 -6.783 1.00 0.00 C ATOM 543 O GLY A 36 5.458 -16.491 -6.033 1.00 0.00 O ATOM 0 H GLY A 36 6.904 -13.726 -8.533 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.792 -14.851 -8.101 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.444 -16.339 -8.758 1.00 0.00 H new ATOM 547 N THR A 37 7.379 -15.502 -6.424 1.00 0.00 N ATOM 548 CA THR A 37 7.886 -15.875 -5.071 1.00 0.00 C ATOM 549 C THR A 37 7.008 -15.238 -3.992 1.00 0.00 C ATOM 550 O THR A 37 6.442 -14.183 -4.183 1.00 0.00 O ATOM 551 CB THR A 37 9.307 -15.318 -4.993 1.00 0.00 C ATOM 552 OG1 THR A 37 9.868 -15.251 -6.298 1.00 0.00 O ATOM 553 CG2 THR A 37 10.166 -16.227 -4.114 1.00 0.00 C ATOM 0 H THR A 37 8.030 -14.973 -7.004 1.00 0.00 H new ATOM 0 HA THR A 37 7.869 -16.953 -4.914 1.00 0.00 H new ATOM 0 HB THR A 37 9.278 -14.318 -4.561 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.778 -14.892 -6.245 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.179 -15.829 -4.059 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.740 -16.273 -3.112 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.193 -17.229 -4.543 1.00 0.00 H new ATOM 561 N THR A 38 6.894 -15.868 -2.859 1.00 0.00 N ATOM 562 CA THR A 38 6.053 -15.292 -1.771 1.00 0.00 C ATOM 563 C THR A 38 6.898 -15.051 -0.518 1.00 0.00 C ATOM 564 O THR A 38 7.878 -15.729 -0.279 1.00 0.00 O ATOM 565 CB THR A 38 4.974 -16.343 -1.500 1.00 0.00 C ATOM 566 OG1 THR A 38 5.362 -17.581 -2.082 1.00 0.00 O ATOM 567 CG2 THR A 38 3.648 -15.882 -2.109 1.00 0.00 C ATOM 0 H THR A 38 7.345 -16.756 -2.637 1.00 0.00 H new ATOM 0 HA THR A 38 5.621 -14.331 -2.050 1.00 0.00 H new ATOM 0 HB THR A 38 4.852 -16.471 -0.424 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.672 -18.255 -1.907 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.879 -16.630 -1.916 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.352 -14.934 -1.661 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.767 -15.753 -3.185 1.00 0.00 H new ATOM 575 N GLN A 39 6.525 -14.092 0.285 1.00 0.00 N ATOM 576 CA GLN A 39 7.306 -13.809 1.524 1.00 0.00 C ATOM 577 C GLN A 39 6.356 -13.444 2.670 1.00 0.00 C ATOM 578 O GLN A 39 5.312 -14.041 2.834 1.00 0.00 O ATOM 579 CB GLN A 39 8.203 -12.624 1.163 1.00 0.00 C ATOM 580 CG GLN A 39 9.110 -13.008 -0.008 1.00 0.00 C ATOM 581 CD GLN A 39 10.506 -12.424 0.215 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.757 -11.279 -0.107 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.432 -13.167 0.756 1.00 0.00 N ATOM 0 H GLN A 39 5.713 -13.492 0.137 1.00 0.00 H new ATOM 0 HA GLN A 39 7.888 -14.669 1.857 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.593 -11.761 0.897 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.806 -12.335 2.024 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.168 -14.093 -0.096 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.693 -12.634 -0.943 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.222 -14.128 1.026 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.366 -12.787 0.909 1.00 0.00 H new ATOM 592 N TRP A 40 6.709 -12.469 3.464 1.00 0.00 N ATOM 593 CA TRP A 40 5.821 -12.073 4.595 1.00 0.00 C ATOM 594 C TRP A 40 5.999 -10.586 4.908 1.00 0.00 C ATOM 595 O TRP A 40 5.047 -9.881 5.180 1.00 0.00 O ATOM 596 CB TRP A 40 6.277 -12.931 5.776 1.00 0.00 C ATOM 597 CG TRP A 40 5.816 -14.339 5.576 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.579 -15.344 5.089 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.504 -14.913 5.845 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.819 -16.499 5.043 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.533 -16.285 5.498 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.303 -14.383 6.350 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.412 -17.101 5.648 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.173 -15.201 6.503 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.227 -16.558 6.153 1.00 0.00 C ATOM 0 H TRP A 40 7.571 -11.931 3.379 1.00 0.00 H new ATOM 0 HA TRP A 40 4.766 -12.225 4.367 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.363 -12.901 5.863 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.872 -12.533 6.706 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.612 -15.259 4.786 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.166 -17.399 4.713 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.250 -13.339 6.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.459 -18.145 5.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.256 -14.783 6.893 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.354 -17.183 6.273 1.00 0.00 H new ATOM 616 N GLU A 41 7.210 -10.103 4.868 1.00 0.00 N ATOM 617 CA GLU A 41 7.448 -8.660 5.159 1.00 0.00 C ATOM 618 C GLU A 41 7.702 -7.896 3.857 1.00 0.00 C ATOM 619 O GLU A 41 7.903 -8.491 2.817 1.00 0.00 O ATOM 620 CB GLU A 41 8.693 -8.637 6.047 1.00 0.00 C ATOM 621 CG GLU A 41 8.294 -8.932 7.494 1.00 0.00 C ATOM 622 CD GLU A 41 8.576 -7.704 8.362 1.00 0.00 C ATOM 623 OE1 GLU A 41 9.723 -7.292 8.415 1.00 0.00 O ATOM 624 OE2 GLU A 41 7.641 -7.198 8.959 1.00 0.00 O ATOM 0 H GLU A 41 8.045 -10.645 4.646 1.00 0.00 H new ATOM 0 HA GLU A 41 6.593 -8.188 5.643 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.414 -9.377 5.700 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.180 -7.664 5.984 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.237 -9.191 7.545 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.851 -9.791 7.868 1.00 0.00 H new ATOM 631 N PRO A 42 7.686 -6.595 3.962 1.00 0.00 N ATOM 632 CA PRO A 42 7.918 -5.733 2.777 1.00 0.00 C ATOM 633 C PRO A 42 9.390 -5.796 2.354 1.00 0.00 C ATOM 634 O PRO A 42 10.277 -5.607 3.163 1.00 0.00 O ATOM 635 CB PRO A 42 7.553 -4.337 3.274 1.00 0.00 C ATOM 636 CG PRO A 42 7.739 -4.394 4.757 1.00 0.00 C ATOM 637 CD PRO A 42 7.451 -5.812 5.180 1.00 0.00 C ATOM 0 HA PRO A 42 7.337 -6.034 1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.193 -3.578 2.825 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.526 -4.082 3.014 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.755 -4.108 5.030 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.066 -3.697 5.258 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.106 -6.128 5.992 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.427 -5.923 5.536 1.00 0.00 H new ATOM 645 N PRO A 43 9.599 -6.062 1.092 1.00 0.00 N ATOM 646 CA PRO A 43 10.977 -6.153 0.552 1.00 0.00 C ATOM 647 C PRO A 43 11.599 -4.758 0.442 1.00 0.00 C ATOM 648 O PRO A 43 10.906 -3.766 0.332 1.00 0.00 O ATOM 649 CB PRO A 43 10.781 -6.774 -0.828 1.00 0.00 C ATOM 650 CG PRO A 43 9.378 -6.427 -1.214 1.00 0.00 C ATOM 651 CD PRO A 43 8.584 -6.303 0.061 1.00 0.00 C ATOM 0 HA PRO A 43 11.648 -6.736 1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.498 -6.375 -1.546 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.927 -7.854 -0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.353 -5.493 -1.775 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.954 -7.197 -1.858 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.868 -5.483 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.015 -7.210 0.266 1.00 0.00 H new