USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 392 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.152 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 107:sc= 1.02 USER MOD Single : A 29 SER OG : rot 76:sc= 0.999 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 164 GLN : amide:sc= -0.0741 X(o=-0.074,f=-0.34) USER MOD Single : A 175 MET CE :methyl 170:sc= -0.757 (180deg=-1.14) USER MOD Single : A 179 MET CE :methyl 161:sc= -0.022 (180deg=-0.312) USER MOD Single : A 180 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 -0.212 -17.495 -7.201 1.00 0.00 N ATOM 238 CA LEU A 14 -0.987 -16.704 -8.164 1.00 0.00 C ATOM 239 C LEU A 14 -1.918 -15.713 -7.458 1.00 0.00 C ATOM 240 O LEU A 14 -2.051 -14.565 -7.886 1.00 0.00 O ATOM 241 CB LEU A 14 -1.800 -17.630 -9.079 1.00 0.00 C ATOM 242 CG LEU A 14 -1.462 -17.537 -10.570 1.00 0.00 C ATOM 243 CD1 LEU A 14 -1.644 -16.116 -11.076 1.00 0.00 C ATOM 244 CD2 LEU A 14 -0.042 -18.015 -10.829 1.00 0.00 C ATOM 0 HA LEU A 14 -0.282 -16.131 -8.766 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.650 -18.659 -8.753 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.859 -17.405 -8.948 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.149 -18.185 -11.114 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.398 -16.073 -12.137 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.679 -15.808 -10.930 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.985 -15.446 -10.524 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.178 -17.941 -11.894 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.658 -17.395 -10.270 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.057 -19.052 -10.509 1.00 0.00 H new ATOM 256 N THR A 15 -2.551 -16.159 -6.370 1.00 0.00 N ATOM 257 CA THR A 15 -3.461 -15.307 -5.600 1.00 0.00 C ATOM 258 C THR A 15 -2.746 -14.041 -5.143 1.00 0.00 C ATOM 259 O THR A 15 -3.293 -12.939 -5.231 1.00 0.00 O ATOM 260 CB THR A 15 -4.009 -16.064 -4.382 1.00 0.00 C ATOM 261 OG1 THR A 15 -3.410 -17.345 -4.271 1.00 0.00 O ATOM 262 CG2 THR A 15 -5.507 -16.262 -4.430 1.00 0.00 C ATOM 0 H THR A 15 -2.450 -17.105 -6.002 1.00 0.00 H new ATOM 0 HA THR A 15 -4.295 -15.030 -6.245 1.00 0.00 H new ATOM 0 HB THR A 15 -3.765 -15.441 -3.522 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.772 -17.809 -3.488 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.831 -16.803 -3.541 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.001 -15.291 -4.464 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.770 -16.835 -5.319 1.00 0.00 H new ATOM 270 N LEU A 16 -1.510 -14.213 -4.669 1.00 0.00 N ATOM 271 CA LEU A 16 -0.688 -13.096 -4.206 1.00 0.00 C ATOM 272 C LEU A 16 -0.559 -12.031 -5.293 1.00 0.00 C ATOM 273 O LEU A 16 -0.695 -10.840 -5.019 1.00 0.00 O ATOM 274 CB LEU A 16 0.704 -13.591 -3.797 1.00 0.00 C ATOM 275 CG LEU A 16 1.005 -13.510 -2.302 1.00 0.00 C ATOM 276 CD1 LEU A 16 1.404 -14.872 -1.761 1.00 0.00 C ATOM 277 CD2 LEU A 16 2.100 -12.491 -2.035 1.00 0.00 C ATOM 0 H LEU A 16 -1.055 -15.123 -4.596 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.178 -12.653 -3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.814 -14.627 -4.119 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.452 -13.009 -4.335 1.00 0.00 H new ATOM 0 HG LEU A 16 0.100 -13.189 -1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.614 -14.793 -0.694 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.589 -15.579 -1.919 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.295 -15.223 -2.281 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.302 -12.446 -0.965 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.007 -12.785 -2.563 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.778 -11.510 -2.385 1.00 0.00 H new ATOM 289 N ILE A 17 -0.300 -12.471 -6.525 1.00 0.00 N ATOM 290 CA ILE A 17 -0.159 -11.557 -7.659 1.00 0.00 C ATOM 291 C ILE A 17 -1.390 -10.660 -7.795 1.00 0.00 C ATOM 292 O ILE A 17 -1.271 -9.439 -7.892 1.00 0.00 O ATOM 293 CB ILE A 17 0.057 -12.327 -8.984 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.283 -13.243 -8.888 1.00 0.00 C ATOM 295 CG2 ILE A 17 0.208 -11.361 -10.151 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.557 -12.519 -8.506 1.00 0.00 C ATOM 0 H ILE A 17 -0.183 -13.456 -6.763 1.00 0.00 H new ATOM 0 HA ILE A 17 0.718 -10.940 -7.463 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.822 -12.946 -9.160 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.085 -14.024 -8.153 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.431 -13.738 -9.848 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.359 -11.924 -11.072 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.693 -10.754 -10.240 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.067 -10.712 -9.978 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.380 -13.232 -8.458 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.780 -11.757 -9.253 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.429 -12.047 -7.532 1.00 0.00 H new ATOM 308 N PHE A 18 -2.571 -11.278 -7.790 1.00 0.00 N ATOM 309 CA PHE A 18 -3.829 -10.540 -7.905 1.00 0.00 C ATOM 310 C PHE A 18 -4.070 -9.660 -6.677 1.00 0.00 C ATOM 311 O PHE A 18 -4.360 -8.467 -6.807 1.00 0.00 O ATOM 312 CB PHE A 18 -4.998 -11.514 -8.090 1.00 0.00 C ATOM 313 CG PHE A 18 -5.058 -12.125 -9.460 1.00 0.00 C ATOM 314 CD1 PHE A 18 -5.662 -11.449 -10.508 1.00 0.00 C ATOM 315 CD2 PHE A 18 -4.510 -13.375 -9.701 1.00 0.00 C ATOM 316 CE1 PHE A 18 -5.717 -12.008 -11.770 1.00 0.00 C ATOM 317 CE2 PHE A 18 -4.562 -13.938 -10.962 1.00 0.00 C ATOM 318 CZ PHE A 18 -5.167 -13.253 -11.998 1.00 0.00 C ATOM 0 H PHE A 18 -2.683 -12.288 -7.707 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.760 -9.892 -8.778 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.918 -12.310 -7.349 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.933 -10.989 -7.894 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.094 -10.474 -10.336 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.037 -13.915 -8.894 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.190 -11.471 -12.578 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.130 -14.912 -11.137 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.209 -13.691 -12.984 1.00 0.00 H new ATOM 328 N LEU A 19 -3.945 -10.256 -5.489 1.00 0.00 N ATOM 329 CA LEU A 19 -4.147 -9.532 -4.232 1.00 0.00 C ATOM 330 C LEU A 19 -3.233 -8.310 -4.142 1.00 0.00 C ATOM 331 O LEU A 19 -3.698 -7.195 -3.901 1.00 0.00 O ATOM 332 CB LEU A 19 -3.899 -10.462 -3.038 1.00 0.00 C ATOM 333 CG LEU A 19 -5.139 -10.803 -2.207 1.00 0.00 C ATOM 334 CD1 LEU A 19 -5.862 -9.536 -1.777 1.00 0.00 C ATOM 335 CD2 LEU A 19 -6.074 -11.710 -2.992 1.00 0.00 C ATOM 0 H LEU A 19 -3.704 -11.240 -5.371 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.180 -9.185 -4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.462 -11.390 -3.406 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.160 -9.998 -2.385 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.815 -11.333 -1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.740 -9.800 -1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.193 -8.922 -1.175 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.172 -8.977 -2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.950 -11.942 -2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.388 -11.205 -3.906 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.555 -12.634 -3.248 1.00 0.00 H new ATOM 347 N ILE A 20 -1.934 -8.527 -4.345 1.00 0.00 N ATOM 348 CA ILE A 20 -0.953 -7.444 -4.292 1.00 0.00 C ATOM 349 C ILE A 20 -1.241 -6.394 -5.366 1.00 0.00 C ATOM 350 O ILE A 20 -1.266 -5.199 -5.074 1.00 0.00 O ATOM 351 CB ILE A 20 0.496 -7.987 -4.440 1.00 0.00 C ATOM 352 CG1 ILE A 20 1.125 -8.193 -3.061 1.00 0.00 C ATOM 353 CG2 ILE A 20 1.368 -7.054 -5.275 1.00 0.00 C ATOM 354 CD1 ILE A 20 0.397 -9.206 -2.204 1.00 0.00 C ATOM 0 H ILE A 20 -1.536 -9.444 -4.548 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.039 -6.971 -3.314 1.00 0.00 H new ATOM 0 HB ILE A 20 0.437 -8.943 -4.960 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.159 -8.514 -3.188 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.150 -7.238 -2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.373 -7.469 -5.355 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.939 -6.949 -6.271 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.417 -6.076 -4.796 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.901 -9.298 -1.242 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.630 -8.877 -2.045 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.395 -10.173 -2.707 1.00 0.00 H new ATOM 366 N LEU A 21 -1.463 -6.841 -6.601 1.00 0.00 N ATOM 367 CA LEU A 21 -1.753 -5.931 -7.711 1.00 0.00 C ATOM 368 C LEU A 21 -2.958 -5.034 -7.402 1.00 0.00 C ATOM 369 O LEU A 21 -2.859 -3.800 -7.455 1.00 0.00 O ATOM 370 CB LEU A 21 -2.008 -6.731 -8.994 1.00 0.00 C ATOM 371 CG LEU A 21 -1.857 -5.947 -10.297 1.00 0.00 C ATOM 372 CD1 LEU A 21 -0.398 -5.887 -10.713 1.00 0.00 C ATOM 373 CD2 LEU A 21 -2.697 -6.580 -11.396 1.00 0.00 C ATOM 0 H LEU A 21 -1.448 -7.828 -6.860 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.884 -5.288 -7.852 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.321 -7.577 -9.017 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.017 -7.141 -8.952 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.211 -4.929 -10.133 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.308 -5.325 -11.643 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.183 -5.394 -9.933 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.020 -6.899 -10.862 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.579 -6.010 -12.318 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.369 -7.607 -11.559 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.746 -6.577 -11.100 1.00 0.00 H new ATOM 385 N ALA A 22 -4.094 -5.658 -7.081 1.00 0.00 N ATOM 386 CA ALA A 22 -5.315 -4.917 -6.770 1.00 0.00 C ATOM 387 C ALA A 22 -5.177 -4.093 -5.486 1.00 0.00 C ATOM 388 O ALA A 22 -5.487 -2.899 -5.472 1.00 0.00 O ATOM 389 CB ALA A 22 -6.495 -5.877 -6.664 1.00 0.00 C ATOM 0 H ALA A 22 -4.192 -6.672 -7.030 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.493 -4.215 -7.585 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.400 -5.316 -6.432 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.625 -6.400 -7.611 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.304 -6.602 -5.873 1.00 0.00 H new ATOM 395 N SER A 23 -4.713 -4.735 -4.411 1.00 0.00 N ATOM 396 CA SER A 23 -4.542 -4.058 -3.121 1.00 0.00 C ATOM 397 C SER A 23 -3.578 -2.877 -3.220 1.00 0.00 C ATOM 398 O SER A 23 -3.896 -1.777 -2.776 1.00 0.00 O ATOM 399 CB SER A 23 -4.048 -5.040 -2.058 1.00 0.00 C ATOM 400 OG SER A 23 -4.021 -4.428 -0.778 1.00 0.00 O ATOM 0 H SER A 23 -4.449 -5.720 -4.407 1.00 0.00 H new ATOM 0 HA SER A 23 -5.519 -3.672 -2.830 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.699 -5.914 -2.034 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.050 -5.393 -2.318 1.00 0.00 H new ATOM 0 HG SER A 23 -3.704 -5.074 -0.113 1.00 0.00 H new ATOM 406 N VAL A 24 -2.402 -3.109 -3.806 1.00 0.00 N ATOM 407 CA VAL A 24 -1.399 -2.053 -3.955 1.00 0.00 C ATOM 408 C VAL A 24 -1.941 -0.899 -4.797 1.00 0.00 C ATOM 409 O VAL A 24 -1.858 0.258 -4.389 1.00 0.00 O ATOM 410 CB VAL A 24 -0.091 -2.590 -4.585 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.794 -1.452 -5.073 1.00 0.00 C ATOM 412 CG2 VAL A 24 0.665 -3.452 -3.585 1.00 0.00 C ATOM 0 H VAL A 24 -2.122 -4.014 -4.183 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.171 -1.687 -2.954 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.361 -3.201 -5.446 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.705 -1.861 -5.510 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.259 -0.872 -5.825 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.053 -0.807 -4.234 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.582 -3.822 -4.044 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.913 -2.857 -2.706 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.042 -4.296 -3.288 1.00 0.00 H new ATOM 422 N THR A 25 -2.505 -1.217 -5.963 1.00 0.00 N ATOM 423 CA THR A 25 -3.066 -0.189 -6.846 1.00 0.00 C ATOM 424 C THR A 25 -4.075 0.687 -6.098 1.00 0.00 C ATOM 425 O THR A 25 -4.001 1.921 -6.146 1.00 0.00 O ATOM 426 CB THR A 25 -3.746 -0.837 -8.059 1.00 0.00 C ATOM 427 OG1 THR A 25 -2.859 -1.720 -8.719 1.00 0.00 O ATOM 428 CG2 THR A 25 -4.227 0.165 -9.085 1.00 0.00 C ATOM 0 H THR A 25 -2.586 -2.170 -6.318 1.00 0.00 H new ATOM 0 HA THR A 25 -2.244 0.440 -7.188 1.00 0.00 H new ATOM 0 HB THR A 25 -4.609 -1.365 -7.653 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.127 -2.646 -8.541 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.697 -0.362 -9.915 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.951 0.838 -8.625 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.380 0.742 -9.455 1.00 0.00 H new ATOM 436 N TRP A 26 -5.018 0.040 -5.412 1.00 0.00 N ATOM 437 CA TRP A 26 -6.053 0.748 -4.657 1.00 0.00 C ATOM 438 C TRP A 26 -5.473 1.498 -3.453 1.00 0.00 C ATOM 439 O TRP A 26 -5.745 2.687 -3.265 1.00 0.00 O ATOM 440 CB TRP A 26 -7.121 -0.246 -4.187 1.00 0.00 C ATOM 441 CG TRP A 26 -8.521 0.236 -4.407 1.00 0.00 C ATOM 442 CD1 TRP A 26 -9.359 -0.118 -5.424 1.00 0.00 C ATOM 443 CD2 TRP A 26 -9.247 1.160 -3.590 1.00 0.00 C ATOM 444 NE1 TRP A 26 -10.564 0.529 -5.289 1.00 0.00 N ATOM 445 CE2 TRP A 26 -10.519 1.320 -4.171 1.00 0.00 C ATOM 446 CE3 TRP A 26 -8.944 1.867 -2.422 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -11.486 2.159 -3.623 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -9.905 2.699 -1.880 1.00 0.00 C ATOM 449 CH2 TRP A 26 -11.163 2.839 -2.479 1.00 0.00 C ATOM 0 H TRP A 26 -5.086 -0.977 -5.364 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.501 1.488 -5.321 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -6.983 -1.191 -4.713 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.977 -0.448 -3.126 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -9.112 -0.806 -6.219 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -11.361 0.436 -5.918 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -7.977 1.765 -1.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.456 2.270 -4.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -9.682 3.251 -0.979 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -11.893 3.496 -2.030 1.00 0.00 H new ATOM 460 N LEU A 27 -4.677 0.799 -2.643 1.00 0.00 N ATOM 461 CA LEU A 27 -4.066 1.396 -1.454 1.00 0.00 C ATOM 462 C LEU A 27 -3.179 2.587 -1.812 1.00 0.00 C ATOM 463 O LEU A 27 -3.318 3.666 -1.229 1.00 0.00 O ATOM 464 CB LEU A 27 -3.254 0.344 -0.688 1.00 0.00 C ATOM 465 CG LEU A 27 -3.192 0.552 0.828 1.00 0.00 C ATOM 466 CD1 LEU A 27 -3.702 -0.679 1.563 1.00 0.00 C ATOM 467 CD2 LEU A 27 -1.772 0.880 1.263 1.00 0.00 C ATOM 0 H LEU A 27 -4.440 -0.182 -2.789 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.872 1.761 -0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.681 -0.639 -0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.237 0.335 -1.080 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.836 1.394 1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.649 -0.509 2.638 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.736 -0.871 1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.087 -1.540 1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.747 1.025 2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.109 0.058 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.441 1.792 0.767 1.00 0.00 H new ATOM 479 N LEU A 28 -2.273 2.400 -2.776 1.00 0.00 N ATOM 480 CA LEU A 28 -1.380 3.477 -3.196 1.00 0.00 C ATOM 481 C LEU A 28 -2.178 4.645 -3.779 1.00 0.00 C ATOM 482 O LEU A 28 -1.939 5.799 -3.418 1.00 0.00 O ATOM 483 CB LEU A 28 -0.321 2.966 -4.189 1.00 0.00 C ATOM 484 CG LEU A 28 -0.763 2.829 -5.649 1.00 0.00 C ATOM 485 CD1 LEU A 28 -0.536 4.129 -6.404 1.00 0.00 C ATOM 486 CD2 LEU A 28 -0.012 1.692 -6.325 1.00 0.00 C ATOM 0 H LEU A 28 -2.141 1.520 -3.275 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.850 3.841 -2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.534 3.641 -4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.027 1.992 -3.845 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.829 2.603 -5.663 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.857 4.010 -7.439 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.112 4.927 -5.936 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.524 4.384 -6.380 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.337 1.607 -7.362 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.059 1.895 -6.296 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.219 0.758 -5.802 1.00 0.00 H new ATOM 498 N SER A 29 -3.147 4.344 -4.654 1.00 0.00 N ATOM 499 CA SER A 29 -3.987 5.388 -5.246 1.00 0.00 C ATOM 500 C SER A 29 -4.720 6.155 -4.150 1.00 0.00 C ATOM 501 O SER A 29 -4.716 7.388 -4.132 1.00 0.00 O ATOM 502 CB SER A 29 -4.995 4.786 -6.228 1.00 0.00 C ATOM 503 OG SER A 29 -4.336 4.050 -7.244 1.00 0.00 O ATOM 0 H SER A 29 -3.365 3.397 -4.963 1.00 0.00 H new ATOM 0 HA SER A 29 -3.342 6.075 -5.794 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.686 4.135 -5.692 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.590 5.581 -6.677 1.00 0.00 H new ATOM 0 HG SER A 29 -4.039 3.189 -6.883 1.00 0.00 H new ATOM 509 N SER A 30 -5.328 5.412 -3.221 1.00 0.00 N ATOM 510 CA SER A 30 -6.045 6.020 -2.099 1.00 0.00 C ATOM 511 C SER A 30 -5.095 6.900 -1.285 1.00 0.00 C ATOM 512 O SER A 30 -5.390 8.069 -1.017 1.00 0.00 O ATOM 513 CB SER A 30 -6.667 4.937 -1.210 1.00 0.00 C ATOM 514 OG SER A 30 -7.224 5.498 -0.031 1.00 0.00 O ATOM 0 H SER A 30 -5.338 4.392 -3.224 1.00 0.00 H new ATOM 0 HA SER A 30 -6.848 6.643 -2.493 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.442 4.408 -1.765 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.908 4.202 -0.943 1.00 0.00 H new ATOM 0 HG SER A 30 -7.615 4.786 0.517 1.00 0.00 H new ATOM 520 N PHE A 31 -3.936 6.337 -0.922 1.00 0.00 N ATOM 521 CA PHE A 31 -2.924 7.075 -0.168 1.00 0.00 C ATOM 522 C PHE A 31 -2.563 8.371 -0.901 1.00 0.00 C ATOM 523 O PHE A 31 -2.564 9.450 -0.305 1.00 0.00 O ATOM 524 CB PHE A 31 -1.673 6.205 0.042 1.00 0.00 C ATOM 525 CG PHE A 31 -0.383 6.980 0.056 1.00 0.00 C ATOM 526 CD1 PHE A 31 0.033 7.639 1.201 1.00 0.00 C ATOM 527 CD2 PHE A 31 0.403 7.058 -1.082 1.00 0.00 C ATOM 528 CE1 PHE A 31 1.211 8.360 1.212 1.00 0.00 C ATOM 529 CE2 PHE A 31 1.580 7.780 -1.078 1.00 0.00 C ATOM 530 CZ PHE A 31 1.984 8.431 0.070 1.00 0.00 C ATOM 0 H PHE A 31 -3.679 5.374 -1.139 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.331 7.331 0.810 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.772 5.667 0.985 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.627 5.457 -0.749 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.571 7.589 2.095 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.092 6.549 -1.982 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.527 8.867 2.112 1.00 0.00 H new ATOM 0 HE2 PHE A 31 2.184 7.835 -1.972 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.905 8.996 0.075 1.00 0.00 H new ATOM 540 N VAL A 32 -2.270 8.253 -2.201 1.00 0.00 N ATOM 541 CA VAL A 32 -1.924 9.412 -3.026 1.00 0.00 C ATOM 542 C VAL A 32 -3.025 10.470 -2.952 1.00 0.00 C ATOM 543 O VAL A 32 -2.746 11.661 -2.799 1.00 0.00 O ATOM 544 CB VAL A 32 -1.695 9.008 -4.501 1.00 0.00 C ATOM 545 CG1 VAL A 32 -1.596 10.235 -5.395 1.00 0.00 C ATOM 546 CG2 VAL A 32 -0.445 8.151 -4.633 1.00 0.00 C ATOM 0 H VAL A 32 -2.266 7.365 -2.703 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.995 9.826 -2.633 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.554 8.421 -4.826 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.435 9.922 -6.426 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.521 10.808 -5.330 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.761 10.856 -5.070 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.301 7.877 -5.678 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.420 8.713 -4.283 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.558 7.248 -4.033 1.00 0.00 H new ATOM 556 N ALA A 33 -4.279 10.020 -3.042 1.00 0.00 N ATOM 557 CA ALA A 33 -5.425 10.919 -2.964 1.00 0.00 C ATOM 558 C ALA A 33 -5.524 11.542 -1.570 1.00 0.00 C ATOM 559 O ALA A 33 -5.700 12.754 -1.434 1.00 0.00 O ATOM 560 CB ALA A 33 -6.704 10.170 -3.313 1.00 0.00 C ATOM 0 H ALA A 33 -4.523 9.038 -3.169 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.288 11.724 -3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -7.553 10.851 -3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.629 9.774 -4.326 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.847 9.348 -2.612 1.00 0.00 H new ATOM 566 N TRP A 34 -5.403 10.703 -0.537 1.00 0.00 N ATOM 567 CA TRP A 34 -5.472 11.174 0.846 1.00 0.00 C ATOM 568 C TRP A 34 -4.284 12.084 1.179 1.00 0.00 C ATOM 569 O TRP A 34 -4.465 13.192 1.696 1.00 0.00 O ATOM 570 CB TRP A 34 -5.519 9.983 1.812 1.00 0.00 C ATOM 571 CG TRP A 34 -5.588 10.388 3.255 1.00 0.00 C ATOM 572 CD1 TRP A 34 -6.418 11.323 3.804 1.00 0.00 C ATOM 573 CD2 TRP A 34 -4.793 9.876 4.331 1.00 0.00 C ATOM 574 NE1 TRP A 34 -6.186 11.424 5.155 1.00 0.00 N ATOM 575 CE2 TRP A 34 -5.194 10.545 5.501 1.00 0.00 C ATOM 576 CE3 TRP A 34 -3.781 8.914 4.418 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -4.619 10.286 6.741 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -3.210 8.658 5.651 1.00 0.00 C ATOM 579 CH2 TRP A 34 -3.632 9.342 6.797 1.00 0.00 C ATOM 0 H TRP A 34 -5.257 9.698 -0.633 1.00 0.00 H new ATOM 0 HA TRP A 34 -6.386 11.757 0.960 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.385 9.366 1.574 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.635 9.365 1.658 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.150 11.899 3.257 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -6.673 12.051 5.795 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -3.452 8.381 3.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.941 10.812 7.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.426 7.919 5.731 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -3.168 9.119 7.746 1.00 0.00 H new ATOM 850 N ILE A 160 6.500 12.596 -7.870 1.00 0.00 N ATOM 851 CA ILE A 160 6.546 11.200 -8.319 1.00 0.00 C ATOM 852 C ILE A 160 7.504 10.345 -7.482 1.00 0.00 C ATOM 853 O ILE A 160 7.177 9.211 -7.135 1.00 0.00 O ATOM 854 CB ILE A 160 6.941 11.101 -9.814 1.00 0.00 C ATOM 855 CG1 ILE A 160 7.016 9.637 -10.260 1.00 0.00 C ATOM 856 CG2 ILE A 160 8.269 11.801 -10.075 1.00 0.00 C ATOM 857 CD1 ILE A 160 5.667 8.958 -10.355 1.00 0.00 C ATOM 0 HA ILE A 160 5.538 10.808 -8.185 1.00 0.00 H new ATOM 0 HB ILE A 160 6.169 11.602 -10.397 1.00 0.00 H new ATOM 0 HG12 ILE A 160 7.506 9.588 -11.232 1.00 0.00 H new ATOM 0 HG13 ILE A 160 7.642 9.085 -9.559 1.00 0.00 H new ATOM 0 HG21 ILE A 160 8.523 11.717 -11.132 1.00 0.00 H new ATOM 0 HG22 ILE A 160 8.185 12.854 -9.805 1.00 0.00 H new ATOM 0 HG23 ILE A 160 9.050 11.334 -9.476 1.00 0.00 H new ATOM 0 HD11 ILE A 160 5.801 7.925 -10.676 1.00 0.00 H new ATOM 0 HD12 ILE A 160 5.182 8.974 -9.379 1.00 0.00 H new ATOM 0 HD13 ILE A 160 5.045 9.485 -11.078 1.00 0.00 H new ATOM 869 N VAL A 161 8.683 10.882 -7.158 1.00 0.00 N ATOM 870 CA VAL A 161 9.667 10.139 -6.363 1.00 0.00 C ATOM 871 C VAL A 161 9.078 9.691 -5.023 1.00 0.00 C ATOM 872 O VAL A 161 9.144 8.513 -4.673 1.00 0.00 O ATOM 873 CB VAL A 161 10.941 10.977 -6.105 1.00 0.00 C ATOM 874 CG1 VAL A 161 11.954 10.182 -5.293 1.00 0.00 C ATOM 875 CG2 VAL A 161 11.558 11.439 -7.418 1.00 0.00 C ATOM 0 H VAL A 161 8.979 11.819 -7.430 1.00 0.00 H new ATOM 0 HA VAL A 161 9.937 9.258 -6.946 1.00 0.00 H new ATOM 0 HB VAL A 161 10.655 11.858 -5.531 1.00 0.00 H new ATOM 0 HG11 VAL A 161 12.842 10.791 -5.123 1.00 0.00 H new ATOM 0 HG12 VAL A 161 11.515 9.905 -4.334 1.00 0.00 H new ATOM 0 HG13 VAL A 161 12.231 9.280 -5.839 1.00 0.00 H new ATOM 0 HG21 VAL A 161 12.453 12.027 -7.213 1.00 0.00 H new ATOM 0 HG22 VAL A 161 11.825 10.570 -8.020 1.00 0.00 H new ATOM 0 HG23 VAL A 161 10.839 12.051 -7.962 1.00 0.00 H new ATOM 885 N ALA A 162 8.483 10.630 -4.289 1.00 0.00 N ATOM 886 CA ALA A 162 7.866 10.319 -3.000 1.00 0.00 C ATOM 887 C ALA A 162 6.594 9.491 -3.190 1.00 0.00 C ATOM 888 O ALA A 162 6.419 8.448 -2.555 1.00 0.00 O ATOM 889 CB ALA A 162 7.566 11.602 -2.234 1.00 0.00 C ATOM 0 H ALA A 162 8.415 11.610 -4.564 1.00 0.00 H new ATOM 0 HA ALA A 162 8.569 9.724 -2.417 1.00 0.00 H new ATOM 0 HB1 ALA A 162 7.107 11.355 -1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 162 8.493 12.148 -2.062 1.00 0.00 H new ATOM 0 HB3 ALA A 162 6.883 12.221 -2.815 1.00 0.00 H new ATOM 895 N GLY A 163 5.716 9.968 -4.078 1.00 0.00 N ATOM 896 CA GLY A 163 4.467 9.275 -4.361 1.00 0.00 C ATOM 897 C GLY A 163 4.673 7.827 -4.752 1.00 0.00 C ATOM 898 O GLY A 163 3.994 6.947 -4.237 1.00 0.00 O ATOM 0 H GLY A 163 5.851 10.829 -4.609 1.00 0.00 H new ATOM 0 HA2 GLY A 163 3.824 9.321 -3.482 1.00 0.00 H new ATOM 0 HA3 GLY A 163 3.944 9.793 -5.165 1.00 0.00 H new ATOM 902 N GLN A 164 5.608 7.581 -5.665 1.00 0.00 N ATOM 903 CA GLN A 164 5.911 6.224 -6.121 1.00 0.00 C ATOM 904 C GLN A 164 6.636 5.410 -5.041 1.00 0.00 C ATOM 905 O GLN A 164 6.281 4.261 -4.775 1.00 0.00 O ATOM 906 CB GLN A 164 6.757 6.271 -7.399 1.00 0.00 C ATOM 907 CG GLN A 164 7.039 4.897 -7.997 1.00 0.00 C ATOM 908 CD GLN A 164 6.804 4.847 -9.496 1.00 0.00 C ATOM 909 OE1 GLN A 164 5.803 5.354 -9.995 1.00 0.00 O ATOM 910 NE2 GLN A 164 7.724 4.233 -10.226 1.00 0.00 N ATOM 0 H GLN A 164 6.173 8.306 -6.107 1.00 0.00 H new ATOM 0 HA GLN A 164 4.963 5.728 -6.332 1.00 0.00 H new ATOM 0 HB2 GLN A 164 6.244 6.883 -8.141 1.00 0.00 H new ATOM 0 HB3 GLN A 164 7.704 6.764 -7.179 1.00 0.00 H new ATOM 0 HG2 GLN A 164 8.072 4.620 -7.787 1.00 0.00 H new ATOM 0 HG3 GLN A 164 6.404 4.157 -7.510 1.00 0.00 H new ATOM 0 HE21 GLN A 164 8.543 3.824 -9.776 1.00 0.00 H new ATOM 0 HE22 GLN A 164 7.613 4.170 -11.238 1.00 0.00 H new ATOM 919 N LEU A 165 7.676 6.005 -4.449 1.00 0.00 N ATOM 920 CA LEU A 165 8.485 5.331 -3.426 1.00 0.00 C ATOM 921 C LEU A 165 7.677 4.905 -2.198 1.00 0.00 C ATOM 922 O LEU A 165 7.749 3.747 -1.787 1.00 0.00 O ATOM 923 CB LEU A 165 9.646 6.229 -2.993 1.00 0.00 C ATOM 924 CG LEU A 165 10.725 5.537 -2.156 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.752 4.871 -3.056 1.00 0.00 C ATOM 926 CD2 LEU A 165 11.399 6.533 -1.228 1.00 0.00 C ATOM 0 H LEU A 165 7.979 6.956 -4.661 1.00 0.00 H new ATOM 0 HA LEU A 165 8.865 4.420 -3.887 1.00 0.00 H new ATOM 0 HB2 LEU A 165 10.113 6.648 -3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 165 9.244 7.065 -2.420 1.00 0.00 H new ATOM 0 HG LEU A 165 10.248 4.768 -1.549 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.511 4.384 -2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 165 11.259 4.127 -3.682 1.00 0.00 H new ATOM 0 HD13 LEU A 165 12.224 5.623 -3.689 1.00 0.00 H new ATOM 0 HD21 LEU A 165 12.163 6.024 -0.641 1.00 0.00 H new ATOM 0 HD22 LEU A 165 11.862 7.324 -1.818 1.00 0.00 H new ATOM 0 HD23 LEU A 165 10.656 6.967 -0.559 1.00 0.00 H new ATOM 938 N ILE A 166 6.931 5.839 -1.598 1.00 0.00 N ATOM 939 CA ILE A 166 6.140 5.541 -0.394 1.00 0.00 C ATOM 940 C ILE A 166 5.423 4.183 -0.489 1.00 0.00 C ATOM 941 O ILE A 166 5.714 3.272 0.293 1.00 0.00 O ATOM 942 CB ILE A 166 5.123 6.668 -0.088 1.00 0.00 C ATOM 943 CG1 ILE A 166 5.846 7.879 0.507 1.00 0.00 C ATOM 944 CG2 ILE A 166 4.041 6.182 0.869 1.00 0.00 C ATOM 945 CD1 ILE A 166 5.247 9.208 0.102 1.00 0.00 C ATOM 0 H ILE A 166 6.857 6.803 -1.922 1.00 0.00 H new ATOM 0 HA ILE A 166 6.848 5.483 0.432 1.00 0.00 H new ATOM 0 HB ILE A 166 4.645 6.960 -1.023 1.00 0.00 H new ATOM 0 HG12 ILE A 166 5.832 7.801 1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 166 6.891 7.853 0.199 1.00 0.00 H new ATOM 0 HG21 ILE A 166 3.340 6.993 1.067 1.00 0.00 H new ATOM 0 HG22 ILE A 166 3.509 5.343 0.421 1.00 0.00 H new ATOM 0 HG23 ILE A 166 4.500 5.862 1.805 1.00 0.00 H new ATOM 0 HD11 ILE A 166 5.813 10.018 0.563 1.00 0.00 H new ATOM 0 HD12 ILE A 166 5.286 9.309 -0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 166 4.210 9.256 0.434 1.00 0.00 H new ATOM 957 N PRO A 167 4.486 4.013 -1.447 1.00 0.00 N ATOM 958 CA PRO A 167 3.758 2.748 -1.620 1.00 0.00 C ATOM 959 C PRO A 167 4.697 1.568 -1.868 1.00 0.00 C ATOM 960 O PRO A 167 4.459 0.469 -1.370 1.00 0.00 O ATOM 961 CB PRO A 167 2.864 2.996 -2.842 1.00 0.00 C ATOM 962 CG PRO A 167 3.454 4.183 -3.520 1.00 0.00 C ATOM 963 CD PRO A 167 4.072 5.015 -2.434 1.00 0.00 C ATOM 0 HA PRO A 167 3.197 2.482 -0.724 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.852 2.130 -3.504 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.833 3.184 -2.544 1.00 0.00 H new ATOM 0 HG2 PRO A 167 4.201 3.882 -4.254 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.690 4.746 -4.056 1.00 0.00 H new ATOM 0 HD2 PRO A 167 4.919 5.594 -2.802 1.00 0.00 H new ATOM 0 HD3 PRO A 167 3.359 5.725 -2.014 1.00 0.00 H new ATOM 971 N TRP A 168 5.774 1.802 -2.623 1.00 0.00 N ATOM 972 CA TRP A 168 6.749 0.748 -2.906 1.00 0.00 C ATOM 973 C TRP A 168 7.378 0.239 -1.607 1.00 0.00 C ATOM 974 O TRP A 168 7.426 -0.969 -1.358 1.00 0.00 O ATOM 975 CB TRP A 168 7.835 1.267 -3.857 1.00 0.00 C ATOM 976 CG TRP A 168 8.853 0.228 -4.223 1.00 0.00 C ATOM 977 CD1 TRP A 168 8.685 -0.815 -5.089 1.00 0.00 C ATOM 978 CD2 TRP A 168 10.193 0.127 -3.728 1.00 0.00 C ATOM 979 NE1 TRP A 168 9.841 -1.557 -5.164 1.00 0.00 N ATOM 980 CE2 TRP A 168 10.780 -0.997 -4.338 1.00 0.00 C ATOM 981 CE3 TRP A 168 10.955 0.880 -2.829 1.00 0.00 C ATOM 982 CZ2 TRP A 168 12.092 -1.385 -4.078 1.00 0.00 C ATOM 983 CZ3 TRP A 168 12.256 0.494 -2.572 1.00 0.00 C ATOM 984 CH2 TRP A 168 12.814 -0.631 -3.195 1.00 0.00 C ATOM 0 H TRP A 168 5.991 2.705 -3.046 1.00 0.00 H new ATOM 0 HA TRP A 168 6.232 -0.081 -3.388 1.00 0.00 H new ATOM 0 HB2 TRP A 168 7.363 1.639 -4.767 1.00 0.00 H new ATOM 0 HB3 TRP A 168 8.341 2.113 -3.392 1.00 0.00 H new ATOM 0 HD1 TRP A 168 7.777 -1.026 -5.635 1.00 0.00 H new ATOM 0 HE1 TRP A 168 9.977 -2.388 -5.740 1.00 0.00 H new ATOM 0 HE3 TRP A 168 10.534 1.748 -2.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 12.524 -2.251 -4.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 12.853 1.068 -1.880 1.00 0.00 H new ATOM 0 HH2 TRP A 168 13.834 -0.908 -2.973 1.00 0.00 H new ATOM 995 N LEU A 169 7.844 1.176 -0.776 1.00 0.00 N ATOM 996 CA LEU A 169 8.458 0.843 0.510 1.00 0.00 C ATOM 997 C LEU A 169 7.492 0.049 1.389 1.00 0.00 C ATOM 998 O LEU A 169 7.887 -0.924 2.028 1.00 0.00 O ATOM 999 CB LEU A 169 8.898 2.119 1.235 1.00 0.00 C ATOM 1000 CG LEU A 169 10.046 2.881 0.571 1.00 0.00 C ATOM 1001 CD1 LEU A 169 10.191 4.264 1.184 1.00 0.00 C ATOM 1002 CD2 LEU A 169 11.347 2.106 0.701 1.00 0.00 C ATOM 0 H LEU A 169 7.807 2.176 -0.974 1.00 0.00 H new ATOM 0 HA LEU A 169 9.334 0.223 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 169 8.040 2.786 1.317 1.00 0.00 H new ATOM 0 HB3 LEU A 169 9.196 1.857 2.250 1.00 0.00 H new ATOM 0 HG LEU A 169 9.816 2.994 -0.488 1.00 0.00 H new ATOM 0 HD11 LEU A 169 11.012 4.792 0.700 1.00 0.00 H new ATOM 0 HD12 LEU A 169 9.266 4.823 1.043 1.00 0.00 H new ATOM 0 HD13 LEU A 169 10.399 4.170 2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 169 12.152 2.664 0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 169 11.581 1.963 1.756 1.00 0.00 H new ATOM 0 HD23 LEU A 169 11.242 1.135 0.218 1.00 0.00 H new ATOM 1014 N VAL A 170 6.224 0.467 1.409 1.00 0.00 N ATOM 1015 CA VAL A 170 5.197 -0.215 2.204 1.00 0.00 C ATOM 1016 C VAL A 170 4.836 -1.574 1.590 1.00 0.00 C ATOM 1017 O VAL A 170 4.603 -2.555 2.306 1.00 0.00 O ATOM 1018 CB VAL A 170 3.915 0.643 2.328 1.00 0.00 C ATOM 1019 CG1 VAL A 170 2.889 -0.045 3.217 1.00 0.00 C ATOM 1020 CG2 VAL A 170 4.242 2.029 2.866 1.00 0.00 C ATOM 0 H VAL A 170 5.883 1.273 0.885 1.00 0.00 H new ATOM 0 HA VAL A 170 5.616 -0.369 3.198 1.00 0.00 H new ATOM 0 HB VAL A 170 3.486 0.754 1.332 1.00 0.00 H new ATOM 0 HG11 VAL A 170 1.996 0.576 3.290 1.00 0.00 H new ATOM 0 HG12 VAL A 170 2.625 -1.011 2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 170 3.310 -0.193 4.211 1.00 0.00 H new ATOM 0 HG21 VAL A 170 3.326 2.614 2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 170 4.700 1.938 3.851 1.00 0.00 H new ATOM 0 HG23 VAL A 170 4.934 2.528 2.188 1.00 0.00 H new ATOM 1030 N ALA A 171 4.794 -1.624 0.261 1.00 0.00 N ATOM 1031 CA ALA A 171 4.468 -2.851 -0.459 1.00 0.00 C ATOM 1032 C ALA A 171 5.520 -3.937 -0.218 1.00 0.00 C ATOM 1033 O ALA A 171 5.173 -5.068 0.113 1.00 0.00 O ATOM 1034 CB ALA A 171 4.327 -2.563 -1.948 1.00 0.00 C ATOM 0 H ALA A 171 4.983 -0.823 -0.342 1.00 0.00 H new ATOM 0 HA ALA A 171 3.517 -3.224 -0.079 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.084 -3.485 -2.476 1.00 0.00 H new ATOM 0 HB2 ALA A 171 3.531 -1.835 -2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.265 -2.162 -2.332 1.00 0.00 H new ATOM 1040 N LEU A 172 6.799 -3.582 -0.386 1.00 0.00 N ATOM 1041 CA LEU A 172 7.913 -4.526 -0.191 1.00 0.00 C ATOM 1042 C LEU A 172 7.637 -5.520 0.949 1.00 0.00 C ATOM 1043 O LEU A 172 7.579 -6.733 0.718 1.00 0.00 O ATOM 1044 CB LEU A 172 9.217 -3.762 0.074 1.00 0.00 C ATOM 1045 CG LEU A 172 9.857 -3.122 -1.160 1.00 0.00 C ATOM 1046 CD1 LEU A 172 10.635 -1.878 -0.769 1.00 0.00 C ATOM 1047 CD2 LEU A 172 10.765 -4.115 -1.867 1.00 0.00 C ATOM 0 H LEU A 172 7.092 -2.644 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 172 8.014 -5.104 -1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.019 -2.981 0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 172 9.936 -4.447 0.523 1.00 0.00 H new ATOM 0 HG LEU A 172 9.063 -2.832 -1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 172 11.084 -1.435 -1.658 1.00 0.00 H new ATOM 0 HD12 LEU A 172 9.961 -1.158 -0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 172 11.420 -2.147 -0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 172 11.211 -3.642 -2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 172 11.554 -4.435 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 172 10.182 -4.981 -2.181 1.00 0.00 H new ATOM 1059 N PRO A 173 7.452 -5.026 2.196 1.00 0.00 N ATOM 1060 CA PRO A 173 7.170 -5.892 3.344 1.00 0.00 C ATOM 1061 C PRO A 173 5.827 -6.610 3.200 1.00 0.00 C ATOM 1062 O PRO A 173 5.735 -7.809 3.457 1.00 0.00 O ATOM 1063 CB PRO A 173 7.154 -4.931 4.538 1.00 0.00 C ATOM 1064 CG PRO A 173 6.879 -3.591 3.951 1.00 0.00 C ATOM 1065 CD PRO A 173 7.490 -3.603 2.578 1.00 0.00 C ATOM 0 HA PRO A 173 7.909 -6.687 3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 173 6.386 -5.211 5.259 1.00 0.00 H new ATOM 0 HB3 PRO A 173 8.107 -4.942 5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 173 5.807 -3.401 3.899 1.00 0.00 H new ATOM 0 HG3 PRO A 173 7.313 -2.801 4.564 1.00 0.00 H new ATOM 0 HD2 PRO A 173 6.923 -2.985 1.881 1.00 0.00 H new ATOM 0 HD3 PRO A 173 8.510 -3.218 2.589 1.00 0.00 H new ATOM 1073 N ILE A 174 4.793 -5.878 2.767 1.00 0.00 N ATOM 1074 CA ILE A 174 3.464 -6.470 2.567 1.00 0.00 C ATOM 1075 C ILE A 174 3.552 -7.730 1.699 1.00 0.00 C ATOM 1076 O ILE A 174 3.034 -8.788 2.062 1.00 0.00 O ATOM 1077 CB ILE A 174 2.483 -5.460 1.925 1.00 0.00 C ATOM 1078 CG1 ILE A 174 2.116 -4.369 2.933 1.00 0.00 C ATOM 1079 CG2 ILE A 174 1.228 -6.168 1.429 1.00 0.00 C ATOM 1080 CD1 ILE A 174 1.371 -3.203 2.319 1.00 0.00 C ATOM 0 H ILE A 174 4.849 -4.883 2.550 1.00 0.00 H new ATOM 0 HA ILE A 174 3.082 -6.742 3.551 1.00 0.00 H new ATOM 0 HB ILE A 174 2.974 -4.998 1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 174 1.504 -4.806 3.722 1.00 0.00 H new ATOM 0 HG13 ILE A 174 3.027 -4.000 3.404 1.00 0.00 H new ATOM 0 HG21 ILE A 174 0.552 -5.439 0.981 1.00 0.00 H new ATOM 0 HG22 ILE A 174 1.502 -6.915 0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 174 0.731 -6.657 2.267 1.00 0.00 H new ATOM 0 HD11 ILE A 174 1.144 -2.469 3.092 1.00 0.00 H new ATOM 0 HD12 ILE A 174 1.989 -2.740 1.550 1.00 0.00 H new ATOM 0 HD13 ILE A 174 0.443 -3.559 1.873 1.00 0.00 H new ATOM 1092 N MET A 175 4.232 -7.605 0.558 1.00 0.00 N ATOM 1093 CA MET A 175 4.420 -8.720 -0.372 1.00 0.00 C ATOM 1094 C MET A 175 5.069 -9.902 0.343 1.00 0.00 C ATOM 1095 O MET A 175 4.581 -11.034 0.268 1.00 0.00 O ATOM 1096 CB MET A 175 5.295 -8.283 -1.554 1.00 0.00 C ATOM 1097 CG MET A 175 4.666 -7.200 -2.417 1.00 0.00 C ATOM 1098 SD MET A 175 5.631 -6.853 -3.901 1.00 0.00 S ATOM 1099 CE MET A 175 5.611 -5.062 -3.912 1.00 0.00 C ATOM 0 H MET A 175 4.666 -6.733 0.254 1.00 0.00 H new ATOM 0 HA MET A 175 3.444 -9.026 -0.747 1.00 0.00 H new ATOM 0 HB2 MET A 175 6.250 -7.921 -1.173 1.00 0.00 H new ATOM 0 HB3 MET A 175 5.509 -9.152 -2.176 1.00 0.00 H new ATOM 0 HG2 MET A 175 3.661 -7.507 -2.705 1.00 0.00 H new ATOM 0 HG3 MET A 175 4.565 -6.286 -1.831 1.00 0.00 H new ATOM 0 HE1 MET A 175 6.310 -4.695 -4.664 1.00 0.00 H new ATOM 0 HE2 MET A 175 4.607 -4.711 -4.148 1.00 0.00 H new ATOM 0 HE3 MET A 175 5.904 -4.689 -2.931 1.00 0.00 H new ATOM 1109 N LEU A 176 6.160 -9.621 1.057 1.00 0.00 N ATOM 1110 CA LEU A 176 6.866 -10.648 1.813 1.00 0.00 C ATOM 1111 C LEU A 176 5.926 -11.287 2.830 1.00 0.00 C ATOM 1112 O LEU A 176 5.885 -12.506 2.961 1.00 0.00 O ATOM 1113 CB LEU A 176 8.083 -10.050 2.525 1.00 0.00 C ATOM 1114 CG LEU A 176 9.378 -10.055 1.711 1.00 0.00 C ATOM 1115 CD1 LEU A 176 10.096 -8.721 1.844 1.00 0.00 C ATOM 1116 CD2 LEU A 176 10.283 -11.191 2.158 1.00 0.00 C ATOM 0 H LEU A 176 6.571 -8.690 1.126 1.00 0.00 H new ATOM 0 HA LEU A 176 7.213 -11.414 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 176 7.852 -9.022 2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 176 8.251 -10.602 3.450 1.00 0.00 H new ATOM 0 HG LEU A 176 9.124 -10.208 0.662 1.00 0.00 H new ATOM 0 HD11 LEU A 176 11.015 -8.743 1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 176 9.451 -7.922 1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 176 10.337 -8.541 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 176 11.200 -11.180 1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 176 10.528 -11.067 3.213 1.00 0.00 H new ATOM 0 HD23 LEU A 176 9.771 -12.142 2.014 1.00 0.00 H new ATOM 1128 N ILE A 177 5.164 -10.446 3.533 1.00 0.00 N ATOM 1129 CA ILE A 177 4.208 -10.909 4.536 1.00 0.00 C ATOM 1130 C ILE A 177 3.159 -11.832 3.916 1.00 0.00 C ATOM 1131 O ILE A 177 2.922 -12.931 4.412 1.00 0.00 O ATOM 1132 CB ILE A 177 3.513 -9.711 5.231 1.00 0.00 C ATOM 1133 CG1 ILE A 177 4.410 -9.149 6.334 1.00 0.00 C ATOM 1134 CG2 ILE A 177 2.158 -10.108 5.807 1.00 0.00 C ATOM 1135 CD1 ILE A 177 4.265 -7.655 6.529 1.00 0.00 C ATOM 0 H ILE A 177 5.193 -9.432 3.423 1.00 0.00 H new ATOM 0 HA ILE A 177 4.766 -11.474 5.283 1.00 0.00 H new ATOM 0 HB ILE A 177 3.343 -8.941 4.478 1.00 0.00 H new ATOM 0 HG12 ILE A 177 4.178 -9.654 7.272 1.00 0.00 H new ATOM 0 HG13 ILE A 177 5.449 -9.377 6.097 1.00 0.00 H new ATOM 0 HG21 ILE A 177 1.699 -9.243 6.287 1.00 0.00 H new ATOM 0 HG22 ILE A 177 1.511 -10.463 5.005 1.00 0.00 H new ATOM 0 HG23 ILE A 177 2.293 -10.901 6.542 1.00 0.00 H new ATOM 0 HD11 ILE A 177 4.931 -7.326 7.327 1.00 0.00 H new ATOM 0 HD12 ILE A 177 4.525 -7.140 5.604 1.00 0.00 H new ATOM 0 HD13 ILE A 177 3.235 -7.421 6.797 1.00 0.00 H new ATOM 1147 N ILE A 178 2.541 -11.387 2.825 1.00 0.00 N ATOM 1148 CA ILE A 178 1.523 -12.190 2.143 1.00 0.00 C ATOM 1149 C ILE A 178 2.119 -13.493 1.597 1.00 0.00 C ATOM 1150 O ILE A 178 1.487 -14.549 1.655 1.00 0.00 O ATOM 1151 CB ILE A 178 0.844 -11.404 0.997 1.00 0.00 C ATOM 1152 CG1 ILE A 178 0.253 -10.089 1.520 1.00 0.00 C ATOM 1153 CG2 ILE A 178 -0.246 -12.242 0.344 1.00 0.00 C ATOM 1154 CD1 ILE A 178 -0.809 -10.277 2.583 1.00 0.00 C ATOM 0 H ILE A 178 2.724 -10.481 2.394 1.00 0.00 H new ATOM 0 HA ILE A 178 0.764 -12.433 2.887 1.00 0.00 H new ATOM 0 HB ILE A 178 1.603 -11.173 0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 178 1.057 -9.477 1.927 1.00 0.00 H new ATOM 0 HG13 ILE A 178 -0.176 -9.537 0.684 1.00 0.00 H new ATOM 0 HG21 ILE A 178 -0.711 -11.671 -0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 178 0.191 -13.153 -0.064 1.00 0.00 H new ATOM 0 HG23 ILE A 178 -0.999 -12.502 1.088 1.00 0.00 H new ATOM 0 HD11 ILE A 178 -1.179 -9.303 2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 178 -1.633 -10.862 2.175 1.00 0.00 H new ATOM 0 HD13 ILE A 178 -0.380 -10.801 3.437 1.00 0.00 H new ATOM 1166 N MET A 179 3.339 -13.413 1.064 1.00 0.00 N ATOM 1167 CA MET A 179 4.015 -14.589 0.512 1.00 0.00 C ATOM 1168 C MET A 179 4.441 -15.570 1.615 1.00 0.00 C ATOM 1169 O MET A 179 4.175 -16.772 1.522 1.00 0.00 O ATOM 1170 CB MET A 179 5.237 -14.153 -0.305 1.00 0.00 C ATOM 1171 CG MET A 179 5.887 -15.286 -1.085 1.00 0.00 C ATOM 1172 SD MET A 179 7.538 -14.865 -1.673 1.00 0.00 S ATOM 1173 CE MET A 179 8.469 -14.925 -0.144 1.00 0.00 C ATOM 0 H MET A 179 3.878 -12.549 1.003 1.00 0.00 H new ATOM 0 HA MET A 179 3.308 -15.107 -0.136 1.00 0.00 H new ATOM 0 HB2 MET A 179 4.937 -13.370 -1.001 1.00 0.00 H new ATOM 0 HB3 MET A 179 5.975 -13.716 0.367 1.00 0.00 H new ATOM 0 HG2 MET A 179 5.946 -16.171 -0.452 1.00 0.00 H new ATOM 0 HG3 MET A 179 5.257 -15.544 -1.936 1.00 0.00 H new ATOM 0 HE1 MET A 179 9.531 -15.024 -0.368 1.00 0.00 H new ATOM 0 HE2 MET A 179 8.301 -14.008 0.420 1.00 0.00 H new ATOM 0 HE3 MET A 179 8.142 -15.780 0.448 1.00 0.00 H new ATOM 1183 N MET A 180 5.116 -15.050 2.641 1.00 0.00 N ATOM 1184 CA MET A 180 5.605 -15.862 3.763 1.00 0.00 C ATOM 1185 C MET A 180 4.474 -16.358 4.674 1.00 0.00 C ATOM 1186 O MET A 180 4.502 -17.506 5.125 1.00 0.00 O ATOM 1187 CB MET A 180 6.627 -15.067 4.580 1.00 0.00 C ATOM 1188 CG MET A 180 8.036 -15.116 4.011 1.00 0.00 C ATOM 1189 SD MET A 180 8.839 -16.711 4.269 1.00 0.00 S ATOM 1190 CE MET A 180 10.514 -16.189 4.632 1.00 0.00 C ATOM 0 H MET A 180 5.340 -14.058 2.720 1.00 0.00 H new ATOM 0 HA MET A 180 6.079 -16.745 3.335 1.00 0.00 H new ATOM 0 HB2 MET A 180 6.304 -14.028 4.637 1.00 0.00 H new ATOM 0 HB3 MET A 180 6.643 -15.452 5.599 1.00 0.00 H new ATOM 0 HG2 MET A 180 7.999 -14.901 2.943 1.00 0.00 H new ATOM 0 HG3 MET A 180 8.637 -14.333 4.473 1.00 0.00 H new ATOM 0 HE1 MET A 180 11.136 -17.065 4.816 1.00 0.00 H new ATOM 0 HE2 MET A 180 10.913 -15.631 3.785 1.00 0.00 H new ATOM 0 HE3 MET A 180 10.513 -15.553 5.517 1.00 0.00 H new ATOM 1200 N VAL A 181 3.485 -15.497 4.957 1.00 0.00 N ATOM 1201 CA VAL A 181 2.361 -15.875 5.830 1.00 0.00 C ATOM 1202 C VAL A 181 1.758 -17.208 5.397 1.00 0.00 C ATOM 1203 O VAL A 181 1.419 -18.046 6.236 1.00 0.00 O ATOM 1204 CB VAL A 181 1.250 -14.796 5.868 1.00 0.00 C ATOM 1205 CG1 VAL A 181 0.513 -14.709 4.542 1.00 0.00 C ATOM 1206 CG2 VAL A 181 0.272 -15.073 7.001 1.00 0.00 C ATOM 0 H VAL A 181 3.439 -14.543 4.599 1.00 0.00 H new ATOM 0 HA VAL A 181 2.773 -15.969 6.835 1.00 0.00 H new ATOM 0 HB VAL A 181 1.731 -13.834 6.047 1.00 0.00 H new ATOM 0 HG11 VAL A 181 -0.259 -13.942 4.605 1.00 0.00 H new ATOM 0 HG12 VAL A 181 1.217 -14.451 3.751 1.00 0.00 H new ATOM 0 HG13 VAL A 181 0.052 -15.671 4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 181 -0.501 -14.304 7.011 1.00 0.00 H new ATOM 0 HG22 VAL A 181 -0.189 -16.049 6.853 1.00 0.00 H new ATOM 0 HG23 VAL A 181 0.805 -15.064 7.952 1.00 0.00 H new ATOM 1216 N LEU A 182 1.656 -17.407 4.081 1.00 0.00 N ATOM 1217 CA LEU A 182 1.124 -18.650 3.526 1.00 0.00 C ATOM 1218 C LEU A 182 1.903 -19.851 4.066 1.00 0.00 C ATOM 1219 O LEU A 182 1.324 -20.892 4.371 1.00 0.00 O ATOM 1220 CB LEU A 182 1.187 -18.624 1.992 1.00 0.00 C ATOM 1221 CG LEU A 182 -0.098 -19.056 1.278 1.00 0.00 C ATOM 1222 CD1 LEU A 182 -0.449 -20.492 1.628 1.00 0.00 C ATOM 1223 CD2 LEU A 182 -1.245 -18.126 1.634 1.00 0.00 C ATOM 0 H LEU A 182 1.936 -16.721 3.380 1.00 0.00 H new ATOM 0 HA LEU A 182 0.081 -18.744 3.830 1.00 0.00 H new ATOM 0 HB2 LEU A 182 1.439 -17.613 1.672 1.00 0.00 H new ATOM 0 HB3 LEU A 182 2.000 -19.273 1.667 1.00 0.00 H new ATOM 0 HG LEU A 182 0.072 -18.997 0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -1.365 -20.779 1.111 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.363 -21.150 1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.598 -20.578 2.704 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -2.149 -18.449 1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -1.414 -18.152 2.711 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -0.997 -17.109 1.330 1.00 0.00 H new