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 :FLIP no HD1:sc= -7.55! C(o=-12!,f=-9.4!) USER MOD Set 1.2: A 35 THR OG1 : rot 139:sc= -1.07! USER MOD Set 1.3: A 37 THR OG1 : rot 151:sc= -0.764 USER MOD Set 2.1: A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -147:sc= -0.309 (180deg=-1.45!) 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 29 TYR OH : rot 180:sc= -0.34 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00185 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.358 -0.676 -1.802 1.00 0.00 N ATOM 205 CA LEU A 15 5.352 -1.738 -2.133 1.00 0.00 C ATOM 206 C LEU A 15 6.147 -1.343 -3.378 1.00 0.00 C ATOM 207 O LEU A 15 5.798 -0.405 -4.067 1.00 0.00 O ATOM 208 CB LEU A 15 4.520 -2.992 -2.409 1.00 0.00 C ATOM 209 CG LEU A 15 4.191 -3.693 -1.089 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.486 -4.119 -0.397 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.419 -2.733 -0.182 1.00 0.00 C ATOM 0 HA LEU A 15 6.071 -1.895 -1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.600 -2.723 -2.928 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.070 -3.668 -3.064 1.00 0.00 H new ATOM 0 HG LEU A 15 3.582 -4.575 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.249 -4.618 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.035 -4.804 -1.043 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.098 -3.239 -0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.184 -3.231 0.759 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.028 -1.851 0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.494 -2.432 -0.674 1.00 0.00 H new ATOM 223 N PRO A 16 7.193 -2.081 -3.628 1.00 0.00 N ATOM 224 CA PRO A 16 8.049 -1.815 -4.810 1.00 0.00 C ATOM 225 C PRO A 16 7.311 -2.199 -6.094 1.00 0.00 C ATOM 226 O PRO A 16 6.100 -2.291 -6.121 1.00 0.00 O ATOM 227 CB PRO A 16 9.264 -2.712 -4.582 1.00 0.00 C ATOM 228 CG PRO A 16 8.770 -3.809 -3.695 1.00 0.00 C ATOM 229 CD PRO A 16 7.673 -3.225 -2.845 1.00 0.00 C ATOM 0 HA PRO A 16 8.321 -0.765 -4.920 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.646 -3.107 -5.523 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.079 -2.161 -4.113 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.396 -4.645 -4.286 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.577 -4.195 -3.072 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.878 -3.949 -2.666 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.046 -2.913 -1.869 1.00 0.00 H new ATOM 237 N ALA A 17 8.029 -2.415 -7.159 1.00 0.00 N ATOM 238 CA ALA A 17 7.365 -2.783 -8.442 1.00 0.00 C ATOM 239 C ALA A 17 7.365 -4.303 -8.635 1.00 0.00 C ATOM 240 O ALA A 17 8.398 -4.941 -8.628 1.00 0.00 O ATOM 241 CB ALA A 17 8.201 -2.107 -9.529 1.00 0.00 C ATOM 0 H ALA A 17 9.046 -2.353 -7.198 1.00 0.00 H new ATOM 0 HA ALA A 17 6.323 -2.465 -8.467 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.775 -2.331 -10.507 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.200 -1.029 -9.371 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.225 -2.479 -9.485 1.00 0.00 H new ATOM 247 N GLY A 18 6.209 -4.884 -8.814 1.00 0.00 N ATOM 248 CA GLY A 18 6.136 -6.359 -9.017 1.00 0.00 C ATOM 249 C GLY A 18 5.792 -7.052 -7.699 1.00 0.00 C ATOM 250 O GLY A 18 5.838 -8.259 -7.597 1.00 0.00 O ATOM 0 H GLY A 18 5.311 -4.400 -8.828 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.382 -6.594 -9.768 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.089 -6.730 -9.394 1.00 0.00 H new ATOM 254 N TRP A 19 5.448 -6.306 -6.686 1.00 0.00 N ATOM 255 CA TRP A 19 5.099 -6.942 -5.386 1.00 0.00 C ATOM 256 C TRP A 19 3.665 -6.574 -4.994 1.00 0.00 C ATOM 257 O TRP A 19 3.231 -5.451 -5.164 1.00 0.00 O ATOM 258 CB TRP A 19 6.106 -6.376 -4.389 1.00 0.00 C ATOM 259 CG TRP A 19 7.365 -7.183 -4.445 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.497 -6.812 -5.085 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.639 -8.488 -3.855 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.448 -7.803 -4.923 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.966 -8.857 -4.173 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.871 -9.379 -3.081 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.515 -10.065 -3.740 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.421 -10.597 -2.644 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.739 -10.938 -2.973 1.00 0.00 C ATOM 0 H TRP A 19 5.394 -5.288 -6.702 1.00 0.00 H new ATOM 0 HA TRP A 19 5.143 -8.030 -5.424 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.319 -5.333 -4.622 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.690 -6.399 -3.382 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.636 -5.892 -5.633 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.391 -7.760 -5.310 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.854 -9.125 -2.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.532 -10.323 -3.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.824 -11.274 -2.051 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.155 -11.875 -2.634 1.00 0.00 H new ATOM 278 N MET A 20 2.920 -7.516 -4.481 1.00 0.00 N ATOM 279 CA MET A 20 1.510 -7.229 -4.090 1.00 0.00 C ATOM 280 C MET A 20 1.295 -7.505 -2.600 1.00 0.00 C ATOM 281 O MET A 20 2.136 -8.074 -1.935 1.00 0.00 O ATOM 282 CB MET A 20 0.669 -8.192 -4.930 1.00 0.00 C ATOM 283 CG MET A 20 1.021 -8.027 -6.409 1.00 0.00 C ATOM 284 SD MET A 20 0.389 -6.439 -7.004 1.00 0.00 S ATOM 285 CE MET A 20 -1.372 -6.847 -6.917 1.00 0.00 C ATOM 0 H MET A 20 3.228 -8.474 -4.316 1.00 0.00 H new ATOM 0 HA MET A 20 1.244 -6.186 -4.259 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.852 -9.219 -4.615 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.392 -7.995 -4.774 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.101 -8.075 -6.544 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.591 -8.843 -6.990 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.905 -6.332 -7.717 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.502 -7.923 -7.029 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.771 -6.532 -5.953 1.00 0.00 H new ATOM 295 N ARG A 21 0.164 -7.114 -2.078 1.00 0.00 N ATOM 296 CA ARG A 21 -0.124 -7.362 -0.636 1.00 0.00 C ATOM 297 C ARG A 21 -1.387 -8.219 -0.507 1.00 0.00 C ATOM 298 O ARG A 21 -2.480 -7.772 -0.793 1.00 0.00 O ATOM 299 CB ARG A 21 -0.346 -5.978 -0.026 1.00 0.00 C ATOM 300 CG ARG A 21 -1.034 -6.125 1.332 1.00 0.00 C ATOM 301 CD ARG A 21 -1.058 -4.770 2.043 1.00 0.00 C ATOM 302 NE ARG A 21 -2.246 -4.826 2.939 1.00 0.00 N ATOM 303 CZ ARG A 21 -2.650 -3.749 3.555 1.00 0.00 C ATOM 304 NH1 ARG A 21 -2.486 -2.579 3.001 1.00 0.00 N ATOM 305 NH2 ARG A 21 -3.217 -3.841 4.727 1.00 0.00 N ATOM 0 H ARG A 21 -0.575 -6.632 -2.590 1.00 0.00 H new ATOM 0 HA ARG A 21 0.683 -7.894 -0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.608 -5.463 0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.958 -5.369 -0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.050 -6.495 1.198 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.506 -6.858 1.942 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.142 -4.606 2.611 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.141 -3.951 1.329 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.744 -5.706 3.071 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.042 -2.506 2.086 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.802 -1.738 3.483 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.344 -4.755 5.162 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.533 -2.999 5.208 1.00 0.00 H new ATOM 319 N VAL A 22 -1.248 -9.448 -0.091 1.00 0.00 N ATOM 320 CA VAL A 22 -2.446 -10.328 0.039 1.00 0.00 C ATOM 321 C VAL A 22 -2.727 -10.652 1.506 1.00 0.00 C ATOM 322 O VAL A 22 -1.886 -10.479 2.366 1.00 0.00 O ATOM 323 CB VAL A 22 -2.081 -11.601 -0.718 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.340 -12.440 -0.946 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.460 -11.235 -2.068 1.00 0.00 C ATOM 0 H VAL A 22 -0.360 -9.881 0.164 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.343 -9.850 -0.355 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.363 -12.176 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.078 -13.349 -1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.780 -12.704 0.015 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.060 -11.865 -1.529 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.200 -12.146 -2.608 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.176 -10.658 -2.653 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.561 -10.640 -1.906 1.00 0.00 H new ATOM 335 N GLN A 23 -3.906 -11.130 1.793 1.00 0.00 N ATOM 336 CA GLN A 23 -4.257 -11.482 3.198 1.00 0.00 C ATOM 337 C GLN A 23 -4.633 -12.964 3.289 1.00 0.00 C ATOM 338 O GLN A 23 -5.775 -13.336 3.100 1.00 0.00 O ATOM 339 CB GLN A 23 -5.458 -10.598 3.537 1.00 0.00 C ATOM 340 CG GLN A 23 -5.768 -10.708 5.031 1.00 0.00 C ATOM 341 CD GLN A 23 -6.688 -9.558 5.445 1.00 0.00 C ATOM 342 OE1 GLN A 23 -7.876 -9.748 5.614 1.00 0.00 O ATOM 343 NE2 GLN A 23 -6.187 -8.366 5.614 1.00 0.00 N ATOM 0 H GLN A 23 -4.646 -11.293 1.110 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.428 -11.322 3.888 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.246 -9.562 3.274 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.325 -10.904 2.951 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.244 -11.665 5.245 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.844 -10.675 5.609 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.189 -8.207 5.472 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.793 -7.592 5.888 1.00 0.00 H new ATOM 352 N ASP A 24 -3.684 -13.814 3.569 1.00 0.00 N ATOM 353 CA ASP A 24 -3.992 -15.271 3.662 1.00 0.00 C ATOM 354 C ASP A 24 -4.334 -15.659 5.102 1.00 0.00 C ATOM 355 O ASP A 24 -4.463 -14.820 5.971 1.00 0.00 O ATOM 356 CB ASP A 24 -2.717 -15.973 3.208 1.00 0.00 C ATOM 357 CG ASP A 24 -3.014 -16.826 1.974 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.524 -16.280 1.009 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.728 -18.011 2.014 1.00 0.00 O ATOM 0 H ASP A 24 -2.709 -13.564 3.737 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.852 -15.547 3.052 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.947 -15.237 2.977 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.329 -16.600 4.011 1.00 0.00 H new ATOM 364 N THR A 25 -4.482 -16.931 5.361 1.00 0.00 N ATOM 365 CA THR A 25 -4.817 -17.382 6.742 1.00 0.00 C ATOM 366 C THR A 25 -3.645 -17.103 7.688 1.00 0.00 C ATOM 367 O THR A 25 -3.830 -16.804 8.850 1.00 0.00 O ATOM 368 CB THR A 25 -5.059 -18.887 6.618 1.00 0.00 C ATOM 369 OG1 THR A 25 -3.892 -19.511 6.100 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.236 -19.141 5.675 1.00 0.00 C ATOM 0 H THR A 25 -4.385 -17.678 4.674 1.00 0.00 H new ATOM 0 HA THR A 25 -5.684 -16.861 7.148 1.00 0.00 H new ATOM 0 HB THR A 25 -5.288 -19.300 7.600 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.044 -20.476 6.021 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.407 -20.214 5.588 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.131 -18.662 6.073 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.010 -18.728 4.692 1.00 0.00 H new ATOM 378 N SER A 26 -2.440 -17.199 7.197 1.00 0.00 N ATOM 379 CA SER A 26 -1.257 -16.940 8.067 1.00 0.00 C ATOM 380 C SER A 26 -1.122 -15.442 8.348 1.00 0.00 C ATOM 381 O SER A 26 -0.457 -15.032 9.279 1.00 0.00 O ATOM 382 CB SER A 26 -0.060 -17.445 7.264 1.00 0.00 C ATOM 383 OG SER A 26 0.414 -18.656 7.839 1.00 0.00 O ATOM 0 H SER A 26 -2.223 -17.445 6.231 1.00 0.00 H new ATOM 0 HA SER A 26 -1.339 -17.436 9.034 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.348 -17.610 6.226 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.732 -16.696 7.260 1.00 0.00 H new ATOM 0 HG SER A 26 1.181 -18.984 7.325 1.00 0.00 H new ATOM 389 N GLY A 27 -1.748 -14.619 7.551 1.00 0.00 N ATOM 390 CA GLY A 27 -1.653 -13.148 7.775 1.00 0.00 C ATOM 391 C GLY A 27 -1.482 -12.436 6.433 1.00 0.00 C ATOM 392 O GLY A 27 -1.575 -13.041 5.384 1.00 0.00 O ATOM 0 H GLY A 27 -2.320 -14.901 6.755 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.550 -12.788 8.278 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.810 -12.923 8.428 1.00 0.00 H new ATOM 396 N THR A 28 -1.231 -11.156 6.457 1.00 0.00 N ATOM 397 CA THR A 28 -1.053 -10.409 5.179 1.00 0.00 C ATOM 398 C THR A 28 0.398 -10.517 4.705 1.00 0.00 C ATOM 399 O THR A 28 1.305 -10.010 5.335 1.00 0.00 O ATOM 400 CB THR A 28 -1.406 -8.959 5.514 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.781 -8.876 5.859 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.127 -8.071 4.299 1.00 0.00 C ATOM 0 H THR A 28 -1.142 -10.595 7.304 1.00 0.00 H new ATOM 0 HA THR A 28 -1.678 -10.803 4.378 1.00 0.00 H new ATOM 0 HB THR A 28 -0.800 -8.621 6.355 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.008 -7.948 6.075 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.379 -7.038 4.538 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.071 -8.136 4.036 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.732 -8.406 3.457 1.00 0.00 H new ATOM 410 N TYR A 29 0.627 -11.172 3.599 1.00 0.00 N ATOM 411 CA TYR A 29 2.023 -11.307 3.092 1.00 0.00 C ATOM 412 C TYR A 29 2.182 -10.561 1.766 1.00 0.00 C ATOM 413 O TYR A 29 1.446 -9.643 1.467 1.00 0.00 O ATOM 414 CB TYR A 29 2.234 -12.808 2.896 1.00 0.00 C ATOM 415 CG TYR A 29 1.335 -13.310 1.792 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.019 -13.693 2.077 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.820 -13.397 0.482 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.811 -14.162 1.051 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.991 -13.865 -0.544 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.325 -14.247 -0.259 1.00 0.00 C ATOM 421 OH TYR A 29 -1.143 -14.708 -1.270 1.00 0.00 O ATOM 0 H TYR A 29 -0.089 -11.618 3.026 1.00 0.00 H new ATOM 0 HA TYR A 29 2.753 -10.882 3.781 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.276 -13.009 2.649 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.018 -13.339 3.823 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.356 -13.627 3.088 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.836 -13.103 0.262 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.826 -14.458 1.271 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.366 -13.931 -1.555 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.651 -14.703 -2.117 1.00 0.00 H new ATOM 431 N TYR A 30 3.142 -10.948 0.968 1.00 0.00 N ATOM 432 CA TYR A 30 3.348 -10.256 -0.337 1.00 0.00 C ATOM 433 C TYR A 30 3.415 -11.276 -1.479 1.00 0.00 C ATOM 434 O TYR A 30 3.967 -12.348 -1.337 1.00 0.00 O ATOM 435 CB TYR A 30 4.684 -9.529 -0.194 1.00 0.00 C ATOM 436 CG TYR A 30 4.576 -8.481 0.887 1.00 0.00 C ATOM 437 CD1 TYR A 30 3.676 -7.418 0.745 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.377 -8.573 2.031 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.578 -6.446 1.748 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.279 -7.602 3.034 1.00 0.00 C ATOM 441 CZ TYR A 30 4.380 -6.538 2.893 1.00 0.00 C ATOM 442 OH TYR A 30 4.284 -5.580 3.880 1.00 0.00 O ATOM 0 H TYR A 30 3.790 -11.711 1.163 1.00 0.00 H new ATOM 0 HA TYR A 30 2.532 -9.572 -0.571 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.472 -10.240 0.052 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.959 -9.063 -1.140 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.058 -7.348 -0.138 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.071 -9.393 2.140 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.884 -5.625 1.639 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.897 -7.673 3.917 1.00 0.00 H new ATOM 0 HH TYR A 30 4.908 -5.793 4.605 1.00 0.00 H new ATOM 452 N TRP A 31 2.859 -10.944 -2.613 1.00 0.00 N ATOM 453 CA TRP A 31 2.892 -11.888 -3.766 1.00 0.00 C ATOM 454 C TRP A 31 3.778 -11.324 -4.882 1.00 0.00 C ATOM 455 O TRP A 31 3.604 -10.208 -5.323 1.00 0.00 O ATOM 456 CB TRP A 31 1.436 -11.998 -4.220 1.00 0.00 C ATOM 457 CG TRP A 31 1.371 -12.511 -5.625 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.295 -13.310 -6.206 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.346 -12.273 -6.630 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.900 -13.577 -7.506 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.705 -12.959 -7.814 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.851 -11.533 -6.628 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.096 -12.913 -8.957 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.659 -11.485 -7.777 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.282 -12.174 -8.938 1.00 0.00 C ATOM 0 H TRP A 31 2.383 -10.059 -2.790 1.00 0.00 H new ATOM 0 HA TRP A 31 3.307 -12.861 -3.503 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.889 -12.667 -3.555 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.953 -11.023 -4.158 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.193 -13.679 -5.734 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.428 -14.159 -8.156 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.150 -10.999 -5.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.199 -13.445 -9.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.576 -10.914 -7.765 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.908 -12.134 -9.817 1.00 0.00 H new ATOM 476 N HIS A 32 4.726 -12.090 -5.337 1.00 0.00 N ATOM 477 CA HIS A 32 5.627 -11.601 -6.419 1.00 0.00 C ATOM 478 C HIS A 32 4.982 -11.838 -7.790 1.00 0.00 C ATOM 479 O HIS A 32 4.853 -12.954 -8.247 1.00 0.00 O ATOM 480 CB HIS A 32 6.910 -12.422 -6.260 1.00 0.00 C ATOM 481 CG HIS A 32 8.090 -11.639 -6.772 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.299 -12.041 -7.283 1.00 0.00 N flip ATOM 483 CD2 HIS A 32 8.117 -10.251 -6.789 1.00 0.00 C flip ATOM 484 CE1 HIS A 32 10.064 -10.928 -7.613 1.00 0.00 C flip ATOM 485 NE2 HIS A 32 9.307 -9.876 -7.295 1.00 0.00 N flip ATOM 0 H HIS A 32 4.918 -13.036 -5.007 1.00 0.00 H new ATOM 0 HA HIS A 32 5.824 -10.531 -6.352 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.060 -12.677 -5.211 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.821 -13.361 -6.807 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.328 -9.593 -6.457 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.058 -10.917 -8.036 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.595 -8.906 -7.420 1.00 0.00 H new ATOM 493 N ILE A 33 4.566 -10.787 -8.436 1.00 0.00 N ATOM 494 CA ILE A 33 3.916 -10.919 -9.771 1.00 0.00 C ATOM 495 C ILE A 33 4.881 -11.461 -10.843 1.00 0.00 C ATOM 496 O ILE A 33 4.471 -12.221 -11.697 1.00 0.00 O ATOM 497 CB ILE A 33 3.482 -9.496 -10.122 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.467 -9.002 -9.086 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.836 -9.486 -11.510 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.992 -7.598 -9.462 1.00 0.00 C ATOM 0 H ILE A 33 4.649 -9.830 -8.093 1.00 0.00 H new ATOM 0 HA ILE A 33 3.089 -11.628 -9.739 1.00 0.00 H new ATOM 0 HB ILE A 33 4.353 -8.841 -10.121 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.618 -9.684 -9.040 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.920 -8.990 -8.095 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.527 -8.471 -11.760 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.556 -9.838 -12.249 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.965 -10.141 -11.511 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.270 -7.248 -8.724 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.845 -6.919 -9.485 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.522 -7.624 -10.445 1.00 0.00 H new ATOM 512 N PRO A 34 6.123 -11.039 -10.795 1.00 0.00 N ATOM 513 CA PRO A 34 7.105 -11.490 -11.815 1.00 0.00 C ATOM 514 C PRO A 34 7.536 -12.945 -11.590 1.00 0.00 C ATOM 515 O PRO A 34 7.324 -13.796 -12.431 1.00 0.00 O ATOM 516 CB PRO A 34 8.280 -10.534 -11.630 1.00 0.00 C ATOM 517 CG PRO A 34 8.180 -10.052 -10.218 1.00 0.00 C ATOM 518 CD PRO A 34 6.728 -10.127 -9.814 1.00 0.00 C ATOM 0 HA PRO A 34 6.693 -11.470 -12.824 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.229 -11.039 -11.806 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.225 -9.703 -12.334 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.793 -10.666 -9.559 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.549 -9.030 -10.135 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.617 -10.506 -8.798 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.257 -9.145 -9.841 1.00 0.00 H new ATOM 526 N THR A 35 8.155 -13.241 -10.480 1.00 0.00 N ATOM 527 CA THR A 35 8.608 -14.643 -10.236 1.00 0.00 C ATOM 528 C THR A 35 7.492 -15.481 -9.604 1.00 0.00 C ATOM 529 O THR A 35 7.447 -16.685 -9.759 1.00 0.00 O ATOM 530 CB THR A 35 9.788 -14.518 -9.281 1.00 0.00 C ATOM 531 OG1 THR A 35 10.326 -13.206 -9.364 1.00 0.00 O ATOM 532 CG2 THR A 35 10.862 -15.540 -9.653 1.00 0.00 C ATOM 0 H THR A 35 8.367 -12.578 -9.734 1.00 0.00 H new ATOM 0 HA THR A 35 8.880 -15.145 -11.164 1.00 0.00 H new ATOM 0 HB THR A 35 9.451 -14.708 -8.262 1.00 0.00 H new ATOM 0 HG1 THR A 35 10.553 -12.888 -8.465 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.705 -15.448 -8.968 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.447 -16.545 -9.584 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.201 -15.356 -10.672 1.00 0.00 H new ATOM 540 N GLY A 36 6.593 -14.860 -8.894 1.00 0.00 N ATOM 541 CA GLY A 36 5.488 -15.635 -8.257 1.00 0.00 C ATOM 542 C GLY A 36 5.908 -16.067 -6.851 1.00 0.00 C ATOM 543 O GLY A 36 5.163 -16.716 -6.143 1.00 0.00 O ATOM 0 H GLY A 36 6.573 -13.854 -8.726 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.585 -15.026 -8.207 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.249 -16.510 -8.861 1.00 0.00 H new ATOM 547 N THR A 37 7.094 -15.713 -6.439 1.00 0.00 N ATOM 548 CA THR A 37 7.560 -16.104 -5.078 1.00 0.00 C ATOM 549 C THR A 37 6.750 -15.372 -4.008 1.00 0.00 C ATOM 550 O THR A 37 6.222 -14.307 -4.238 1.00 0.00 O ATOM 551 CB THR A 37 9.021 -15.670 -5.018 1.00 0.00 C ATOM 552 OG1 THR A 37 9.611 -15.811 -6.304 1.00 0.00 O ATOM 553 CG2 THR A 37 9.770 -16.537 -4.009 1.00 0.00 C ATOM 0 H THR A 37 7.761 -15.169 -6.986 1.00 0.00 H new ATOM 0 HA THR A 37 7.440 -17.172 -4.897 1.00 0.00 H new ATOM 0 HB THR A 37 9.078 -14.627 -4.708 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.327 -15.151 -6.409 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.814 -16.226 -3.967 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.317 -16.423 -3.024 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.714 -17.582 -4.315 1.00 0.00 H new ATOM 561 N THR A 38 6.659 -15.931 -2.836 1.00 0.00 N ATOM 562 CA THR A 38 5.889 -15.261 -1.748 1.00 0.00 C ATOM 563 C THR A 38 6.807 -14.987 -0.553 1.00 0.00 C ATOM 564 O THR A 38 7.781 -15.681 -0.336 1.00 0.00 O ATOM 565 CB THR A 38 4.785 -16.249 -1.367 1.00 0.00 C ATOM 566 OG1 THR A 38 5.051 -17.513 -1.960 1.00 0.00 O ATOM 567 CG2 THR A 38 3.436 -15.725 -1.862 1.00 0.00 C ATOM 0 H THR A 38 7.084 -16.823 -2.582 1.00 0.00 H new ATOM 0 HA THR A 38 5.477 -14.302 -2.062 1.00 0.00 H new ATOM 0 HB THR A 38 4.756 -16.358 -0.283 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.344 -18.145 -1.714 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.650 -16.430 -1.590 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.231 -14.758 -1.403 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.464 -15.614 -2.946 1.00 0.00 H new ATOM 575 N GLN A 39 6.508 -13.983 0.226 1.00 0.00 N ATOM 576 CA GLN A 39 7.370 -13.672 1.404 1.00 0.00 C ATOM 577 C GLN A 39 6.506 -13.226 2.586 1.00 0.00 C ATOM 578 O GLN A 39 5.301 -13.354 2.565 1.00 0.00 O ATOM 579 CB GLN A 39 8.279 -12.535 0.941 1.00 0.00 C ATOM 580 CG GLN A 39 9.402 -13.103 0.069 1.00 0.00 C ATOM 581 CD GLN A 39 10.530 -12.076 -0.043 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.281 -10.900 -0.225 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.769 -12.473 0.057 1.00 0.00 N ATOM 0 H GLN A 39 5.706 -13.365 0.099 1.00 0.00 H new ATOM 0 HA GLN A 39 7.942 -14.537 1.739 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.703 -11.801 0.378 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.700 -12.017 1.803 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.780 -14.029 0.502 1.00 0.00 H new ATOM 0 HG3 GLN A 39 9.019 -13.348 -0.922 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.978 -13.460 0.210 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.529 -11.797 -0.018 1.00 0.00 H new ATOM 592 N TRP A 40 7.112 -12.706 3.620 1.00 0.00 N ATOM 593 CA TRP A 40 6.314 -12.257 4.800 1.00 0.00 C ATOM 594 C TRP A 40 6.830 -10.910 5.319 1.00 0.00 C ATOM 595 O TRP A 40 6.330 -10.380 6.291 1.00 0.00 O ATOM 596 CB TRP A 40 6.520 -13.346 5.853 1.00 0.00 C ATOM 597 CG TRP A 40 5.871 -14.612 5.396 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.519 -15.654 4.826 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.466 -14.989 5.462 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.600 -16.647 4.536 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.321 -16.285 4.910 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.313 -14.341 5.942 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.078 -16.914 4.837 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.060 -14.971 5.870 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.943 -16.254 5.319 1.00 0.00 C ATOM 0 H TRP A 40 8.120 -12.573 3.700 1.00 0.00 H new ATOM 0 HA TRP A 40 5.262 -12.117 4.552 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.585 -13.510 6.018 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.095 -13.030 6.806 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.580 -15.703 4.630 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.838 -17.538 4.099 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.392 -13.352 6.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.993 -17.903 4.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.182 -14.464 6.241 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.977 -16.733 5.267 1.00 0.00 H new ATOM 616 N GLU A 41 7.826 -10.353 4.684 1.00 0.00 N ATOM 617 CA GLU A 41 8.365 -9.043 5.155 1.00 0.00 C ATOM 618 C GLU A 41 8.244 -7.987 4.053 1.00 0.00 C ATOM 619 O GLU A 41 8.073 -8.311 2.895 1.00 0.00 O ATOM 620 CB GLU A 41 9.836 -9.310 5.477 1.00 0.00 C ATOM 621 CG GLU A 41 9.934 -10.334 6.609 1.00 0.00 C ATOM 622 CD GLU A 41 10.985 -9.878 7.622 1.00 0.00 C ATOM 623 OE1 GLU A 41 12.161 -10.055 7.348 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.597 -9.359 8.656 1.00 0.00 O ATOM 0 H GLU A 41 8.288 -10.745 3.864 1.00 0.00 H new ATOM 0 HA GLU A 41 7.819 -8.664 6.019 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.351 -9.681 4.591 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.330 -8.383 5.768 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.966 -10.444 7.098 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.201 -11.311 6.207 1.00 0.00 H new ATOM 631 N PRO A 42 8.338 -6.751 4.461 1.00 0.00 N ATOM 632 CA PRO A 42 8.239 -5.621 3.507 1.00 0.00 C ATOM 633 C PRO A 42 9.527 -5.499 2.686 1.00 0.00 C ATOM 634 O PRO A 42 10.583 -5.230 3.226 1.00 0.00 O ATOM 635 CB PRO A 42 8.060 -4.405 4.413 1.00 0.00 C ATOM 636 CG PRO A 42 8.668 -4.801 5.722 1.00 0.00 C ATOM 637 CD PRO A 42 8.542 -6.298 5.841 1.00 0.00 C ATOM 0 HA PRO A 42 7.428 -5.738 2.788 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.556 -3.528 3.998 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.006 -4.151 4.528 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.714 -4.499 5.767 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.158 -4.306 6.548 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.438 -6.740 6.277 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.705 -6.578 6.480 1.00 0.00 H new ATOM 645 N PRO A 43 9.395 -5.701 1.404 1.00 0.00 N ATOM 646 CA PRO A 43 10.564 -5.610 0.495 1.00 0.00 C ATOM 647 C PRO A 43 10.980 -4.149 0.303 1.00 0.00 C ATOM 648 O PRO A 43 10.397 -3.425 -0.479 1.00 0.00 O ATOM 649 CB PRO A 43 10.046 -6.202 -0.814 1.00 0.00 C ATOM 650 CG PRO A 43 8.564 -6.008 -0.767 1.00 0.00 C ATOM 651 CD PRO A 43 8.159 -6.029 0.685 1.00 0.00 C ATOM 0 HA PRO A 43 11.444 -6.129 0.875 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.483 -5.697 -1.676 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.303 -7.258 -0.899 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.285 -5.062 -1.231 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.055 -6.797 -1.320 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.373 -5.302 0.891 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.774 -7.006 0.978 1.00 0.00 H new