USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 302 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 52 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0.036) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 35:sc= 0.0179 USER MOD Single : A 33 LYS NZ :NH3+ 156:sc= -0.4 (180deg=-0.82) USER MOD Single : A 46 THR OG1 : rot -179:sc= -1.88 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 247 N GLU A 16 -9.052 18.997 -15.613 1.00 64.02 N ATOM 248 CA GLU A 16 -8.772 20.048 -16.585 1.00 23.41 C ATOM 249 C GLU A 16 -9.200 21.411 -16.050 1.00 41.23 C ATOM 250 O GLU A 16 -8.363 22.258 -15.738 1.00 23.15 O ATOM 251 CB GLU A 16 -9.489 19.757 -17.905 1.00 31.23 C ATOM 252 CG GLU A 16 -8.553 19.653 -19.097 1.00 5.43 C ATOM 253 CD GLU A 16 -8.063 21.007 -19.573 1.00 53.23 C ATOM 254 OE1 GLU A 16 -8.218 21.992 -18.821 1.00 31.13 O ATOM 255 OE2 GLU A 16 -7.526 21.082 -20.698 1.00 53.41 O ATOM 0 HA GLU A 16 -7.697 20.068 -16.761 1.00 23.41 H new ATOM 0 HB2 GLU A 16 -10.045 18.825 -17.808 1.00 31.23 H new ATOM 0 HB3 GLU A 16 -10.218 20.545 -18.094 1.00 31.23 H new ATOM 0 HG2 GLU A 16 -7.697 19.034 -18.829 1.00 5.43 H new ATOM 0 HG3 GLU A 16 -9.067 19.148 -19.915 1.00 5.43 H new ATOM 262 N ARG A 17 -10.509 21.616 -15.949 1.00 71.10 N ATOM 263 CA ARG A 17 -11.049 22.877 -15.454 1.00 73.54 C ATOM 264 C ARG A 17 -12.565 22.794 -15.296 1.00 24.34 C ATOM 265 O ARG A 17 -13.205 21.883 -15.823 1.00 2.34 O ATOM 266 CB ARG A 17 -10.687 24.019 -16.405 1.00 11.11 C ATOM 267 CG ARG A 17 -11.735 24.276 -17.476 1.00 21.04 C ATOM 268 CD ARG A 17 -11.920 23.064 -18.376 1.00 12.52 C ATOM 269 NE ARG A 17 -10.820 22.914 -19.324 1.00 25.42 N ATOM 270 CZ ARG A 17 -10.611 23.737 -20.345 1.00 72.12 C ATOM 271 NH1 ARG A 17 -11.424 24.764 -20.549 1.00 51.24 N ATOM 272 NH2 ARG A 17 -9.588 23.534 -21.165 1.00 25.34 N ATOM 0 H ARG A 17 -11.215 20.925 -16.203 1.00 71.10 H new ATOM 0 HA ARG A 17 -10.609 23.074 -14.476 1.00 73.54 H new ATOM 0 HB2 ARG A 17 -10.541 24.931 -15.825 1.00 11.11 H new ATOM 0 HB3 ARG A 17 -9.736 23.792 -16.887 1.00 11.11 H new ATOM 0 HG2 ARG A 17 -12.685 24.529 -17.004 1.00 21.04 H new ATOM 0 HG3 ARG A 17 -11.439 25.136 -18.077 1.00 21.04 H new ATOM 0 HD2 ARG A 17 -11.996 22.166 -17.763 1.00 12.52 H new ATOM 0 HD3 ARG A 17 -12.859 23.158 -18.922 1.00 12.52 H new ATOM 0 HE ARG A 17 -10.176 22.134 -19.195 1.00 25.42 H new ATOM 0 HH11 ARG A 17 -12.212 24.923 -19.921 1.00 51.24 H new ATOM 0 HH12 ARG A 17 -11.262 25.395 -21.334 1.00 51.24 H new ATOM 0 HH21 ARG A 17 -8.960 22.745 -21.012 1.00 25.34 H new ATOM 0 HH22 ARG A 17 -9.429 24.167 -21.949 1.00 25.34 H new ATOM 286 N ILE A 18 -13.131 23.749 -14.566 1.00 40.13 N ATOM 287 CA ILE A 18 -14.570 23.784 -14.339 1.00 53.00 C ATOM 288 C ILE A 18 -15.318 24.178 -15.608 1.00 41.43 C ATOM 289 O ILE A 18 -15.236 25.320 -16.061 1.00 2.43 O ATOM 290 CB ILE A 18 -14.939 24.768 -13.213 1.00 42.00 C ATOM 291 CG1 ILE A 18 -14.123 24.465 -11.954 1.00 50.44 C ATOM 292 CG2 ILE A 18 -16.429 24.698 -12.915 1.00 21.43 C ATOM 293 CD1 ILE A 18 -14.711 23.362 -11.104 1.00 34.41 C ATOM 0 H ILE A 18 -12.615 24.509 -14.122 1.00 40.13 H new ATOM 0 HA ILE A 18 -14.867 22.778 -14.043 1.00 53.00 H new ATOM 0 HB ILE A 18 -14.702 25.780 -13.542 1.00 42.00 H new ATOM 0 HG12 ILE A 18 -13.110 24.187 -12.246 1.00 50.44 H new ATOM 0 HG13 ILE A 18 -14.045 25.372 -11.355 1.00 50.44 H new ATOM 0 HG21 ILE A 18 -16.674 25.399 -12.117 1.00 21.43 H new ATOM 0 HG22 ILE A 18 -16.992 24.958 -13.812 1.00 21.43 H new ATOM 0 HG23 ILE A 18 -16.690 23.687 -12.602 1.00 21.43 H new ATOM 0 HD11 ILE A 18 -14.081 23.201 -10.229 1.00 34.41 H new ATOM 0 HD12 ILE A 18 -15.713 23.646 -10.782 1.00 34.41 H new ATOM 0 HD13 ILE A 18 -14.764 22.442 -11.687 1.00 34.41 H new ATOM 305 N VAL A 19 -16.049 23.226 -16.178 1.00 61.42 N ATOM 306 CA VAL A 19 -16.814 23.474 -17.394 1.00 74.41 C ATOM 307 C VAL A 19 -17.839 24.583 -17.182 1.00 62.40 C ATOM 308 O VAL A 19 -17.879 25.556 -17.934 1.00 54.33 O ATOM 309 CB VAL A 19 -17.542 22.202 -17.869 1.00 22.43 C ATOM 310 CG1 VAL A 19 -18.084 22.391 -19.277 1.00 73.51 C ATOM 311 CG2 VAL A 19 -16.611 21.000 -17.804 1.00 2.33 C ATOM 0 H VAL A 19 -16.128 22.275 -15.817 1.00 61.42 H new ATOM 0 HA VAL A 19 -16.101 23.783 -18.159 1.00 74.41 H new ATOM 0 HB VAL A 19 -18.385 22.017 -17.203 1.00 22.43 H new ATOM 0 HG11 VAL A 19 -18.595 21.482 -19.595 1.00 73.51 H new ATOM 0 HG12 VAL A 19 -18.786 23.225 -19.288 1.00 73.51 H new ATOM 0 HG13 VAL A 19 -17.260 22.602 -19.959 1.00 73.51 H new ATOM 0 HG21 VAL A 19 -17.141 20.110 -18.143 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -15.747 21.174 -18.445 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -16.277 20.854 -16.777 1.00 2.33 H new ATOM 321 N ARG A 20 -18.665 24.428 -16.152 1.00 41.45 N ATOM 322 CA ARG A 20 -19.691 25.417 -15.841 1.00 64.43 C ATOM 323 C ARG A 20 -20.246 25.200 -14.437 1.00 3.25 C ATOM 324 O ARG A 20 -19.743 24.369 -13.680 1.00 12.34 O ATOM 325 CB ARG A 20 -20.825 25.346 -16.866 1.00 25.02 C ATOM 326 CG ARG A 20 -21.486 23.980 -16.949 1.00 64.13 C ATOM 327 CD ARG A 20 -20.911 23.152 -18.088 1.00 31.41 C ATOM 328 NE ARG A 20 -21.947 22.696 -19.011 1.00 14.24 N ATOM 329 CZ ARG A 20 -22.477 23.463 -19.957 1.00 61.14 C ATOM 330 NH1 ARG A 20 -22.069 24.716 -20.106 1.00 31.32 N ATOM 331 NH2 ARG A 20 -23.416 22.976 -20.759 1.00 11.33 N ATOM 0 H ARG A 20 -18.644 23.628 -15.519 1.00 41.45 H new ATOM 0 HA ARG A 20 -19.233 26.405 -15.884 1.00 64.43 H new ATOM 0 HB2 ARG A 20 -21.580 26.091 -16.613 1.00 25.02 H new ATOM 0 HB3 ARG A 20 -20.433 25.611 -17.848 1.00 25.02 H new ATOM 0 HG2 ARG A 20 -21.348 23.450 -16.007 1.00 64.13 H new ATOM 0 HG3 ARG A 20 -22.560 24.102 -17.092 1.00 64.13 H new ATOM 0 HD2 ARG A 20 -20.176 23.745 -18.632 1.00 31.41 H new ATOM 0 HD3 ARG A 20 -20.385 22.289 -17.679 1.00 31.41 H new ATOM 0 HE ARG A 20 -22.282 21.736 -18.924 1.00 14.24 H new ATOM 0 HH11 ARG A 20 -21.346 25.093 -19.493 1.00 31.32 H new ATOM 0 HH12 ARG A 20 -22.478 25.302 -20.833 1.00 31.32 H new ATOM 0 HH21 ARG A 20 -23.731 22.012 -20.649 1.00 11.33 H new ATOM 0 HH22 ARG A 20 -23.823 23.566 -21.485 1.00 11.33 H new ATOM 345 N LYS A 21 -21.285 25.954 -14.094 1.00 71.22 N ATOM 346 CA LYS A 21 -21.910 25.845 -12.781 1.00 51.23 C ATOM 347 C LYS A 21 -23.385 26.230 -12.847 1.00 44.02 C ATOM 348 O LYS A 21 -23.813 26.935 -13.761 1.00 70.45 O ATOM 349 CB LYS A 21 -21.184 26.738 -11.773 1.00 23.25 C ATOM 350 CG LYS A 21 -21.401 28.223 -12.007 1.00 63.34 C ATOM 351 CD LYS A 21 -20.950 29.048 -10.814 1.00 32.34 C ATOM 352 CE LYS A 21 -21.914 30.190 -10.530 1.00 22.21 C ATOM 353 NZ LYS A 21 -21.267 31.280 -9.748 1.00 71.20 N ATOM 0 H LYS A 21 -21.712 26.648 -14.708 1.00 71.22 H new ATOM 0 HA LYS A 21 -21.838 24.807 -12.456 1.00 51.23 H new ATOM 0 HB2 LYS A 21 -21.520 26.484 -10.768 1.00 23.25 H new ATOM 0 HB3 LYS A 21 -20.116 26.525 -11.815 1.00 23.25 H new ATOM 0 HG2 LYS A 21 -20.852 28.536 -12.895 1.00 63.34 H new ATOM 0 HG3 LYS A 21 -22.457 28.411 -12.202 1.00 63.34 H new ATOM 0 HD2 LYS A 21 -20.874 28.408 -9.935 1.00 32.34 H new ATOM 0 HD3 LYS A 21 -19.954 29.449 -11.003 1.00 32.34 H new ATOM 0 HE2 LYS A 21 -22.289 30.592 -11.471 1.00 22.21 H new ATOM 0 HE3 LYS A 21 -22.775 29.810 -9.980 1.00 22.21 H new ATOM 0 HZ1 LYS A 21 -21.956 32.039 -9.575 1.00 71.20 H new ATOM 0 HZ2 LYS A 21 -20.932 30.903 -8.839 1.00 71.20 H new ATOM 0 HZ3 LYS A 21 -20.461 31.660 -10.284 1.00 71.20 H new ATOM 367 N LYS A 22 -24.157 25.764 -11.872 1.00 11.35 N ATOM 368 CA LYS A 22 -25.583 26.062 -11.816 1.00 75.53 C ATOM 369 C LYS A 22 -26.183 25.605 -10.490 1.00 54.12 C ATOM 370 O LYS A 22 -25.767 24.593 -9.926 1.00 2.24 O ATOM 371 CB LYS A 22 -26.312 25.383 -12.978 1.00 71.24 C ATOM 372 CG LYS A 22 -26.477 23.883 -12.801 1.00 5.35 C ATOM 373 CD LYS A 22 -27.924 23.509 -12.529 1.00 11.40 C ATOM 374 CE LYS A 22 -28.544 22.785 -13.714 1.00 33.02 C ATOM 375 NZ LYS A 22 -30.026 22.692 -13.593 1.00 64.24 N ATOM 0 H LYS A 22 -23.819 25.178 -11.109 1.00 11.35 H new ATOM 0 HA LYS A 22 -25.707 27.142 -11.898 1.00 75.53 H new ATOM 0 HB2 LYS A 22 -27.296 25.837 -13.093 1.00 71.24 H new ATOM 0 HB3 LYS A 22 -25.763 25.573 -13.901 1.00 71.24 H new ATOM 0 HG2 LYS A 22 -26.130 23.370 -13.698 1.00 5.35 H new ATOM 0 HG3 LYS A 22 -25.851 23.542 -11.976 1.00 5.35 H new ATOM 0 HD2 LYS A 22 -27.977 22.874 -11.645 1.00 11.40 H new ATOM 0 HD3 LYS A 22 -28.499 24.409 -12.310 1.00 11.40 H new ATOM 0 HE2 LYS A 22 -28.287 23.309 -14.635 1.00 33.02 H new ATOM 0 HE3 LYS A 22 -28.122 21.783 -13.789 1.00 33.02 H new ATOM 0 HZ1 LYS A 22 -30.411 22.192 -14.420 1.00 64.24 H new ATOM 0 HZ2 LYS A 22 -30.272 22.170 -12.727 1.00 64.24 H new ATOM 0 HZ3 LYS A 22 -30.431 23.649 -13.547 1.00 64.24 H new ATOM 389 N ILE A 23 -27.164 26.356 -10.000 1.00 4.22 N ATOM 390 CA ILE A 23 -27.822 26.026 -8.742 1.00 3.42 C ATOM 391 C ILE A 23 -29.266 25.596 -8.973 1.00 71.35 C ATOM 392 O ILE A 23 -29.912 26.036 -9.925 1.00 2.14 O ATOM 393 CB ILE A 23 -27.804 27.219 -7.767 1.00 65.14 C ATOM 394 CG1 ILE A 23 -28.941 28.189 -8.093 1.00 43.43 C ATOM 395 CG2 ILE A 23 -26.460 27.930 -7.826 1.00 1.13 C ATOM 396 CD1 ILE A 23 -30.196 27.942 -7.286 1.00 2.40 C ATOM 0 H ILE A 23 -27.520 27.197 -10.455 1.00 4.22 H new ATOM 0 HA ILE A 23 -27.265 25.199 -8.302 1.00 3.42 H new ATOM 0 HB ILE A 23 -27.951 26.844 -6.754 1.00 65.14 H new ATOM 0 HG12 ILE A 23 -28.600 29.209 -7.916 1.00 43.43 H new ATOM 0 HG13 ILE A 23 -29.180 28.113 -9.154 1.00 43.43 H new ATOM 0 HG21 ILE A 23 -26.462 28.770 -7.132 1.00 1.13 H new ATOM 0 HG22 ILE A 23 -25.668 27.234 -7.550 1.00 1.13 H new ATOM 0 HG23 ILE A 23 -26.286 28.296 -8.838 1.00 1.13 H new ATOM 0 HD11 ILE A 23 -30.959 28.666 -7.570 1.00 2.40 H new ATOM 0 HD12 ILE A 23 -30.562 26.934 -7.482 1.00 2.40 H new ATOM 0 HD13 ILE A 23 -29.973 28.047 -6.224 1.00 2.40 H new ATOM 408 N VAL A 24 -29.769 24.733 -8.096 1.00 65.41 N ATOM 409 CA VAL A 24 -31.138 24.244 -8.203 1.00 11.03 C ATOM 410 C VAL A 24 -31.821 24.221 -6.840 1.00 11.40 C ATOM 411 O VAL A 24 -31.333 23.595 -5.899 1.00 61.40 O ATOM 412 CB VAL A 24 -31.184 22.830 -8.811 1.00 64.21 C ATOM 413 CG1 VAL A 24 -32.371 22.691 -9.751 1.00 35.40 C ATOM 414 CG2 VAL A 24 -29.882 22.519 -9.534 1.00 42.13 C ATOM 0 H VAL A 24 -29.248 24.358 -7.303 1.00 65.41 H new ATOM 0 HA VAL A 24 -31.669 24.932 -8.861 1.00 11.03 H new ATOM 0 HB VAL A 24 -31.306 22.109 -8.002 1.00 64.21 H new ATOM 0 HG11 VAL A 24 -32.387 21.685 -10.171 1.00 35.40 H new ATOM 0 HG12 VAL A 24 -33.294 22.869 -9.200 1.00 35.40 H new ATOM 0 HG13 VAL A 24 -32.284 23.419 -10.557 1.00 35.40 H new ATOM 0 HG21 VAL A 24 -29.932 21.516 -9.958 1.00 42.13 H new ATOM 0 HG22 VAL A 24 -29.728 23.243 -10.334 1.00 42.13 H new ATOM 0 HG23 VAL A 24 -29.052 22.575 -8.829 1.00 42.13 H new ATOM 424 N HIS A 25 -32.954 24.909 -6.741 1.00 14.04 N ATOM 425 CA HIS A 25 -33.706 24.967 -5.492 1.00 54.22 C ATOM 426 C HIS A 25 -32.838 25.506 -4.359 1.00 62.23 C ATOM 427 O HIS A 25 -33.100 25.246 -3.186 1.00 3.13 O ATOM 428 CB HIS A 25 -34.238 23.581 -5.128 1.00 34.14 C ATOM 429 CG HIS A 25 -35.593 23.608 -4.489 1.00 22.01 C ATOM 430 ND1 HIS A 25 -36.747 23.257 -5.157 1.00 10.21 N ATOM 431 CD2 HIS A 25 -35.974 23.945 -3.235 1.00 5.24 C ATOM 432 CE1 HIS A 25 -37.779 23.379 -4.342 1.00 13.24 C ATOM 433 NE2 HIS A 25 -37.337 23.795 -3.168 1.00 61.15 N ATOM 0 H HIS A 25 -33.371 25.434 -7.510 1.00 14.04 H new ATOM 0 HA HIS A 25 -34.548 25.645 -5.635 1.00 54.22 H new ATOM 0 HB2 HIS A 25 -34.283 22.970 -6.029 1.00 34.14 H new ATOM 0 HB3 HIS A 25 -33.535 23.098 -4.450 1.00 34.14 H new ATOM 0 HD2 HIS A 25 -35.326 24.271 -2.435 1.00 5.24 H new ATOM 0 HE1 HIS A 25 -38.809 23.174 -4.592 1.00 13.24 H new ATOM 0 HE2 HIS A 25 -37.914 23.975 -2.347 1.00 61.15 H new ATOM 441 N GLY A 26 -31.802 26.257 -4.720 1.00 42.20 N ATOM 442 CA GLY A 26 -30.910 26.819 -3.723 1.00 12.54 C ATOM 443 C GLY A 26 -29.669 25.975 -3.513 1.00 2.31 C ATOM 444 O GLY A 26 -28.853 26.266 -2.640 1.00 4.33 O ATOM 0 H GLY A 26 -31.565 26.486 -5.685 1.00 42.20 H new ATOM 0 HA2 GLY A 26 -30.615 27.823 -4.029 1.00 12.54 H new ATOM 0 HA3 GLY A 26 -31.443 26.917 -2.777 1.00 12.54 H new ATOM 448 N ASN A 27 -29.527 24.925 -4.315 1.00 43.10 N ATOM 449 CA ASN A 27 -28.377 24.034 -4.211 1.00 43.35 C ATOM 450 C ASN A 27 -27.405 24.264 -5.365 1.00 73.44 C ATOM 451 O ASN A 27 -27.685 23.902 -6.509 1.00 52.51 O ATOM 452 CB ASN A 27 -28.835 22.575 -4.199 1.00 34.34 C ATOM 453 CG ASN A 27 -29.644 22.234 -2.962 1.00 75.21 C ATOM 454 OD1 ASN A 27 -30.872 22.333 -2.963 1.00 4.02 O ATOM 455 ND2 ASN A 27 -28.959 21.830 -1.899 1.00 65.22 N ATOM 0 H ASN A 27 -30.194 24.670 -5.044 1.00 43.10 H new ATOM 0 HA ASN A 27 -27.862 24.254 -3.276 1.00 43.35 H new ATOM 0 HB2 ASN A 27 -29.434 22.378 -5.088 1.00 34.34 H new ATOM 0 HB3 ASN A 27 -27.963 21.923 -4.251 1.00 34.34 H new ATOM 0 HD21 ASN A 27 -29.450 21.587 -1.038 1.00 65.22 H new ATOM 0 HD22 ASN A 27 -27.942 21.763 -1.943 1.00 65.22 H new ATOM 462 N THR A 28 -26.261 24.866 -5.058 1.00 1.43 N ATOM 463 CA THR A 28 -25.248 25.145 -6.068 1.00 20.41 C ATOM 464 C THR A 28 -24.569 23.862 -6.533 1.00 62.25 C ATOM 465 O THR A 28 -24.366 22.936 -5.749 1.00 22.54 O ATOM 466 CB THR A 28 -24.177 26.116 -5.537 1.00 23.44 C ATOM 467 OG1 THR A 28 -24.780 27.085 -4.673 1.00 4.25 O ATOM 468 CG2 THR A 28 -23.469 26.821 -6.684 1.00 14.33 C ATOM 0 H THR A 28 -26.012 25.170 -4.117 1.00 1.43 H new ATOM 0 HA THR A 28 -25.761 25.608 -6.911 1.00 20.41 H new ATOM 0 HB THR A 28 -23.441 25.539 -4.977 1.00 23.44 H new ATOM 0 HG1 THR A 28 -24.092 27.698 -4.338 1.00 4.25 H new ATOM 0 HG21 THR A 28 -22.717 27.501 -6.284 1.00 14.33 H new ATOM 0 HG22 THR A 28 -22.986 26.082 -7.323 1.00 14.33 H new ATOM 0 HG23 THR A 28 -24.196 27.386 -7.268 1.00 14.33 H new ATOM 476 N SER A 29 -24.219 23.814 -7.815 1.00 2.41 N ATOM 477 CA SER A 29 -23.565 22.643 -8.386 1.00 24.12 C ATOM 478 C SER A 29 -22.528 23.053 -9.427 1.00 51.15 C ATOM 479 O SER A 29 -22.830 23.799 -10.359 1.00 42.23 O ATOM 480 CB SER A 29 -24.600 21.712 -9.019 1.00 54.24 C ATOM 481 OG SER A 29 -25.548 21.276 -8.061 1.00 15.24 O ATOM 0 H SER A 29 -24.378 24.573 -8.478 1.00 2.41 H new ATOM 0 HA SER A 29 -23.056 22.114 -7.581 1.00 24.12 H new ATOM 0 HB2 SER A 29 -25.111 22.230 -9.831 1.00 54.24 H new ATOM 0 HB3 SER A 29 -24.098 20.849 -9.457 1.00 54.24 H new ATOM 0 HG SER A 29 -26.199 20.684 -8.491 1.00 15.24 H new ATOM 487 N TYR A 30 -21.306 22.560 -9.262 1.00 42.22 N ATOM 488 CA TYR A 30 -20.223 22.877 -10.186 1.00 22.41 C ATOM 489 C TYR A 30 -19.955 21.710 -11.131 1.00 62.43 C ATOM 490 O TYR A 30 -19.633 20.603 -10.696 1.00 3.33 O ATOM 491 CB TYR A 30 -18.950 23.224 -9.412 1.00 63.34 C ATOM 492 CG TYR A 30 -18.895 24.663 -8.951 1.00 64.42 C ATOM 493 CD1 TYR A 30 -19.961 25.236 -8.270 1.00 20.24 C ATOM 494 CD2 TYR A 30 -17.775 25.449 -9.196 1.00 74.35 C ATOM 495 CE1 TYR A 30 -19.915 26.550 -7.847 1.00 51.22 C ATOM 496 CE2 TYR A 30 -17.720 26.764 -8.776 1.00 72.35 C ATOM 497 CZ TYR A 30 -18.793 27.310 -8.103 1.00 24.12 C ATOM 498 OH TYR A 30 -18.742 28.619 -7.682 1.00 55.34 O ATOM 0 H TYR A 30 -21.040 21.939 -8.497 1.00 42.22 H new ATOM 0 HA TYR A 30 -20.526 23.740 -10.780 1.00 22.41 H new ATOM 0 HB2 TYR A 30 -18.873 22.570 -8.544 1.00 63.34 H new ATOM 0 HB3 TYR A 30 -18.085 23.020 -10.042 1.00 63.34 H new ATOM 0 HD1 TYR A 30 -20.841 24.644 -8.068 1.00 20.24 H new ATOM 0 HD2 TYR A 30 -16.934 25.025 -9.724 1.00 74.35 H new ATOM 0 HE1 TYR A 30 -20.753 26.980 -7.319 1.00 51.22 H new ATOM 0 HE2 TYR A 30 -16.842 27.361 -8.973 1.00 72.35 H new ATOM 0 HH TYR A 30 -19.211 28.706 -6.826 1.00 55.34 H new ATOM 508 N LEU A 31 -20.089 21.965 -12.428 1.00 74.40 N ATOM 509 CA LEU A 31 -19.861 20.937 -13.438 1.00 33.54 C ATOM 510 C LEU A 31 -18.427 20.989 -13.954 1.00 21.35 C ATOM 511 O LEU A 31 -18.023 21.956 -14.599 1.00 3.23 O ATOM 512 CB LEU A 31 -20.840 21.110 -14.600 1.00 72.33 C ATOM 513 CG LEU A 31 -20.776 20.045 -15.696 1.00 33.22 C ATOM 514 CD1 LEU A 31 -20.966 18.657 -15.103 1.00 51.20 C ATOM 515 CD2 LEU A 31 -21.823 20.317 -16.766 1.00 40.32 C ATOM 0 H LEU A 31 -20.354 22.875 -12.805 1.00 74.40 H new ATOM 0 HA LEU A 31 -20.025 19.964 -12.974 1.00 33.54 H new ATOM 0 HB2 LEU A 31 -21.852 21.127 -14.196 1.00 72.33 H new ATOM 0 HB3 LEU A 31 -20.662 22.084 -15.057 1.00 72.33 H new ATOM 0 HG LEU A 31 -19.791 20.088 -16.161 1.00 33.22 H new ATOM 0 HD11 LEU A 31 -20.917 17.912 -15.897 1.00 51.20 H new ATOM 0 HD12 LEU A 31 -20.179 18.462 -14.374 1.00 51.20 H new ATOM 0 HD13 LEU A 31 -21.938 18.601 -14.612 1.00 51.20 H new ATOM 0 HD21 LEU A 31 -21.763 19.549 -17.538 1.00 40.32 H new ATOM 0 HD22 LEU A 31 -22.816 20.302 -16.316 1.00 40.32 H new ATOM 0 HD23 LEU A 31 -21.642 21.295 -17.212 1.00 40.32 H new ATOM 527 N VAL A 32 -17.662 19.940 -13.667 1.00 3.24 N ATOM 528 CA VAL A 32 -16.273 19.865 -14.104 1.00 60.33 C ATOM 529 C VAL A 32 -16.035 18.630 -14.967 1.00 1.33 C ATOM 530 O VAL A 32 -16.600 17.566 -14.716 1.00 71.52 O ATOM 531 CB VAL A 32 -15.307 19.833 -12.905 1.00 14.33 C ATOM 532 CG1 VAL A 32 -15.408 18.504 -12.173 1.00 24.40 C ATOM 533 CG2 VAL A 32 -13.880 20.093 -13.363 1.00 73.21 C ATOM 0 H VAL A 32 -17.981 19.131 -13.134 1.00 3.24 H new ATOM 0 HA VAL A 32 -16.078 20.761 -14.693 1.00 60.33 H new ATOM 0 HB VAL A 32 -15.591 20.624 -12.211 1.00 14.33 H new ATOM 0 HG11 VAL A 32 -14.718 18.500 -11.329 1.00 24.40 H new ATOM 0 HG12 VAL A 32 -16.426 18.365 -11.810 1.00 24.40 H new ATOM 0 HG13 VAL A 32 -15.152 17.693 -12.855 1.00 24.40 H new ATOM 0 HG21 VAL A 32 -13.211 20.067 -12.503 1.00 73.21 H new ATOM 0 HG22 VAL A 32 -13.582 19.326 -14.078 1.00 73.21 H new ATOM 0 HG23 VAL A 32 -13.823 21.073 -13.837 1.00 73.21 H new ATOM 543 N LYS A 33 -15.194 18.780 -15.984 1.00 63.43 N ATOM 544 CA LYS A 33 -14.878 17.677 -16.885 1.00 2.04 C ATOM 545 C LYS A 33 -13.697 16.867 -16.359 1.00 74.50 C ATOM 546 O LYS A 33 -13.250 17.066 -15.230 1.00 24.22 O ATOM 547 CB LYS A 33 -14.562 18.209 -18.284 1.00 71.14 C ATOM 548 CG LYS A 33 -13.464 19.258 -18.303 1.00 22.10 C ATOM 549 CD LYS A 33 -13.779 20.378 -19.281 1.00 22.25 C ATOM 550 CE LYS A 33 -12.697 20.512 -20.342 1.00 12.15 C ATOM 551 NZ LYS A 33 -12.940 21.677 -21.237 1.00 74.31 N ATOM 0 H LYS A 33 -14.718 19.655 -16.206 1.00 63.43 H new ATOM 0 HA LYS A 33 -15.749 17.024 -16.940 1.00 2.04 H new ATOM 0 HB2 LYS A 33 -14.268 17.376 -18.922 1.00 71.14 H new ATOM 0 HB3 LYS A 33 -15.468 18.636 -18.714 1.00 71.14 H new ATOM 0 HG2 LYS A 33 -13.338 19.672 -17.303 1.00 22.10 H new ATOM 0 HG3 LYS A 33 -12.518 18.791 -18.576 1.00 22.10 H new ATOM 0 HD2 LYS A 33 -14.738 20.185 -19.761 1.00 22.25 H new ATOM 0 HD3 LYS A 33 -13.877 21.319 -18.739 1.00 22.25 H new ATOM 0 HE2 LYS A 33 -11.726 20.621 -19.859 1.00 12.15 H new ATOM 0 HE3 LYS A 33 -12.656 19.599 -20.937 1.00 12.15 H new ATOM 0 HZ1 LYS A 33 -12.040 21.985 -21.658 1.00 74.31 H new ATOM 0 HZ2 LYS A 33 -13.599 21.402 -21.993 1.00 74.31 H new ATOM 0 HZ3 LYS A 33 -13.350 22.458 -20.686 1.00 74.31 H new ATOM 565 N TRP A 34 -13.198 15.954 -17.185 1.00 2.42 N ATOM 566 CA TRP A 34 -12.068 15.115 -16.803 1.00 3.02 C ATOM 567 C TRP A 34 -10.964 15.176 -17.853 1.00 54.42 C ATOM 568 O TRP A 34 -10.937 14.375 -18.788 1.00 13.24 O ATOM 569 CB TRP A 34 -12.524 13.668 -16.608 1.00 43.02 C ATOM 570 CG TRP A 34 -13.613 13.520 -15.589 1.00 42.42 C ATOM 571 CD1 TRP A 34 -13.777 14.259 -14.452 1.00 61.31 C ATOM 572 CD2 TRP A 34 -14.687 12.575 -15.614 1.00 74.44 C ATOM 573 NE1 TRP A 34 -14.889 13.829 -13.769 1.00 21.12 N ATOM 574 CE2 TRP A 34 -15.466 12.797 -14.461 1.00 45.45 C ATOM 575 CE3 TRP A 34 -15.069 11.563 -16.499 1.00 74.15 C ATOM 576 CZ2 TRP A 34 -16.600 12.044 -14.173 1.00 13.23 C ATOM 577 CZ3 TRP A 34 -16.196 10.816 -16.211 1.00 43.13 C ATOM 578 CH2 TRP A 34 -16.951 11.060 -15.057 1.00 10.15 C ATOM 0 H TRP A 34 -13.558 15.776 -18.123 1.00 2.42 H new ATOM 0 HA TRP A 34 -11.669 15.493 -15.862 1.00 3.02 H new ATOM 0 HB2 TRP A 34 -12.873 13.273 -17.562 1.00 43.02 H new ATOM 0 HB3 TRP A 34 -11.669 13.063 -16.306 1.00 43.02 H new ATOM 0 HD1 TRP A 34 -13.128 15.063 -14.136 1.00 61.31 H new ATOM 0 HE1 TRP A 34 -15.230 14.216 -12.889 1.00 21.12 H new ATOM 0 HE3 TRP A 34 -14.494 11.368 -17.392 1.00 74.15 H new ATOM 0 HZ2 TRP A 34 -17.183 12.230 -13.283 1.00 13.23 H new ATOM 0 HZ3 TRP A 34 -16.499 10.031 -16.888 1.00 43.13 H new ATOM 0 HH2 TRP A 34 -17.827 10.460 -14.861 1.00 10.15 H new ATOM 754 N GLU A 45 -20.473 18.545 -9.061 1.00 14.14 N ATOM 755 CA GLU A 45 -20.020 18.564 -7.675 1.00 13.32 C ATOM 756 C GLU A 45 -20.448 19.854 -6.980 1.00 44.35 C ATOM 757 O GLU A 45 -20.130 20.953 -7.436 1.00 53.44 O ATOM 758 CB GLU A 45 -18.499 18.417 -7.610 1.00 43.33 C ATOM 759 CG GLU A 45 -18.017 16.987 -7.784 1.00 34.54 C ATOM 760 CD GLU A 45 -17.430 16.410 -6.510 1.00 2.41 C ATOM 761 OE1 GLU A 45 -18.001 16.658 -5.428 1.00 30.55 O ATOM 762 OE2 GLU A 45 -16.398 15.712 -6.596 1.00 71.25 O ATOM 0 HA GLU A 45 -20.481 17.723 -7.158 1.00 13.32 H new ATOM 0 HB2 GLU A 45 -18.049 19.040 -8.383 1.00 43.33 H new ATOM 0 HB3 GLU A 45 -18.147 18.796 -6.651 1.00 43.33 H new ATOM 0 HG2 GLU A 45 -18.850 16.364 -8.111 1.00 34.54 H new ATOM 0 HG3 GLU A 45 -17.266 16.954 -8.573 1.00 34.54 H new ATOM 769 N THR A 46 -21.171 19.712 -5.874 1.00 3.41 N ATOM 770 CA THR A 46 -21.644 20.865 -5.117 1.00 25.40 C ATOM 771 C THR A 46 -20.552 21.921 -4.984 1.00 73.40 C ATOM 772 O THR A 46 -19.364 21.600 -4.976 1.00 13.21 O ATOM 773 CB THR A 46 -22.120 20.456 -3.711 1.00 33.45 C ATOM 774 OG1 THR A 46 -21.537 19.201 -3.341 1.00 3.31 O ATOM 775 CG2 THR A 46 -23.637 20.348 -3.663 1.00 50.52 C ATOM 0 H THR A 46 -21.442 18.810 -5.482 1.00 3.41 H new ATOM 0 HA THR A 46 -22.485 21.283 -5.670 1.00 25.40 H new ATOM 0 HB THR A 46 -21.803 21.226 -3.007 1.00 33.45 H new ATOM 0 HG1 THR A 46 -21.856 18.942 -2.451 1.00 3.31 H new ATOM 0 HG21 THR A 46 -23.950 20.058 -2.660 1.00 50.52 H new ATOM 0 HG22 THR A 46 -24.079 21.312 -3.916 1.00 50.52 H new ATOM 0 HG23 THR A 46 -23.971 19.597 -4.379 1.00 50.52 H new ATOM 783 N GLU A 47 -20.964 23.180 -4.879 1.00 43.44 N ATOM 784 CA GLU A 47 -20.019 24.283 -4.747 1.00 11.32 C ATOM 785 C GLU A 47 -19.148 24.107 -3.506 1.00 50.42 C ATOM 786 O GLU A 47 -18.060 24.676 -3.413 1.00 61.20 O ATOM 787 CB GLU A 47 -20.765 25.617 -4.675 1.00 12.23 C ATOM 788 CG GLU A 47 -19.927 26.754 -4.114 1.00 70.11 C ATOM 789 CD GLU A 47 -20.662 28.080 -4.123 1.00 13.04 C ATOM 790 OE1 GLU A 47 -21.758 28.154 -3.528 1.00 72.22 O ATOM 791 OE2 GLU A 47 -20.142 29.043 -4.723 1.00 55.42 O ATOM 0 H GLU A 47 -21.944 23.462 -4.883 1.00 43.44 H new ATOM 0 HA GLU A 47 -19.374 24.283 -5.626 1.00 11.32 H new ATOM 0 HB2 GLU A 47 -21.106 25.887 -5.674 1.00 12.23 H new ATOM 0 HB3 GLU A 47 -21.654 25.493 -4.057 1.00 12.23 H new ATOM 0 HG2 GLU A 47 -19.632 26.513 -3.093 1.00 70.11 H new ATOM 0 HG3 GLU A 47 -19.011 26.847 -4.697 1.00 70.11 H new ATOM 798 N ASP A 48 -19.635 23.317 -2.556 1.00 51.10 N ATOM 799 CA ASP A 48 -18.902 23.065 -1.321 1.00 1.32 C ATOM 800 C ASP A 48 -18.148 21.742 -1.397 1.00 25.40 C ATOM 801 O ASP A 48 -17.460 21.353 -0.453 1.00 65.40 O ATOM 802 CB ASP A 48 -19.859 23.053 -0.128 1.00 11.10 C ATOM 803 CG ASP A 48 -19.235 23.644 1.121 1.00 53.10 C ATOM 804 OD1 ASP A 48 -18.837 24.827 1.082 1.00 63.31 O ATOM 805 OD2 ASP A 48 -19.145 22.924 2.137 1.00 22.33 O ATOM 0 H ASP A 48 -20.534 22.840 -2.617 1.00 51.10 H new ATOM 0 HA ASP A 48 -18.177 23.868 -1.187 1.00 1.32 H new ATOM 0 HB2 ASP A 48 -20.758 23.614 -0.382 1.00 11.10 H new ATOM 0 HB3 ASP A 48 -20.170 22.028 0.075 1.00 11.10 H new ATOM 810 N ASP A 49 -18.282 21.054 -2.526 1.00 33.15 N ATOM 811 CA ASP A 49 -17.614 19.773 -2.725 1.00 45.42 C ATOM 812 C ASP A 49 -16.697 19.823 -3.943 1.00 43.44 C ATOM 813 O ASP A 49 -15.938 18.888 -4.200 1.00 50.00 O ATOM 814 CB ASP A 49 -18.644 18.656 -2.893 1.00 14.03 C ATOM 815 CG ASP A 49 -19.470 18.438 -1.640 1.00 75.13 C ATOM 816 OD1 ASP A 49 -20.064 19.418 -1.142 1.00 60.34 O ATOM 817 OD2 ASP A 49 -19.524 17.287 -1.159 1.00 12.35 O ATOM 0 H ASP A 49 -18.847 21.362 -3.317 1.00 33.15 H new ATOM 0 HA ASP A 49 -17.008 19.567 -1.843 1.00 45.42 H new ATOM 0 HB2 ASP A 49 -19.306 18.898 -3.724 1.00 14.03 H new ATOM 0 HB3 ASP A 49 -18.132 17.730 -3.153 1.00 14.03 H new ATOM 822 N ILE A 50 -16.773 20.920 -4.690 1.00 71.54 N ATOM 823 CA ILE A 50 -15.950 21.091 -5.881 1.00 72.33 C ATOM 824 C ILE A 50 -14.709 21.922 -5.577 1.00 24.14 C ATOM 825 O ILE A 50 -13.647 21.709 -6.163 1.00 32.31 O ATOM 826 CB ILE A 50 -16.739 21.765 -7.019 1.00 14.32 C ATOM 827 CG1 ILE A 50 -15.890 21.830 -8.290 1.00 1.23 C ATOM 828 CG2 ILE A 50 -17.184 23.159 -6.601 1.00 32.12 C ATOM 829 CD1 ILE A 50 -16.389 20.928 -9.397 1.00 11.42 C ATOM 0 H ILE A 50 -17.396 21.703 -4.491 1.00 71.54 H new ATOM 0 HA ILE A 50 -15.647 20.094 -6.201 1.00 72.33 H new ATOM 0 HB ILE A 50 -17.627 21.168 -7.228 1.00 14.32 H new ATOM 0 HG12 ILE A 50 -15.870 22.858 -8.651 1.00 1.23 H new ATOM 0 HG13 ILE A 50 -14.863 21.558 -8.046 1.00 1.23 H new ATOM 0 HG21 ILE A 50 -17.740 23.623 -7.416 1.00 32.12 H new ATOM 0 HG22 ILE A 50 -17.822 23.088 -5.720 1.00 32.12 H new ATOM 0 HG23 ILE A 50 -16.309 23.766 -6.368 1.00 32.12 H new ATOM 0 HD11 ILE A 50 -15.739 21.026 -10.267 1.00 11.42 H new ATOM 0 HD12 ILE A 50 -16.383 19.893 -9.054 1.00 11.42 H new ATOM 0 HD13 ILE A 50 -17.405 21.214 -9.669 1.00 11.42 H new ATOM 841 N ARG A 51 -14.849 22.869 -4.655 1.00 24.33 N ATOM 842 CA ARG A 51 -13.738 23.732 -4.271 1.00 71.12 C ATOM 843 C ARG A 51 -12.805 23.017 -3.298 1.00 11.53 C ATOM 844 O ARG A 51 -11.662 23.430 -3.099 1.00 40.42 O ATOM 845 CB ARG A 51 -14.262 25.022 -3.638 1.00 52.20 C ATOM 846 CG ARG A 51 -14.365 24.959 -2.123 1.00 1.01 C ATOM 847 CD ARG A 51 -15.469 24.013 -1.678 1.00 70.43 C ATOM 848 NE ARG A 51 -15.392 23.713 -0.251 1.00 2.51 N ATOM 849 CZ ARG A 51 -15.677 24.595 0.701 1.00 22.11 C ATOM 850 NH1 ARG A 51 -16.056 25.824 0.379 1.00 33.12 N ATOM 851 NH2 ARG A 51 -15.583 24.247 1.978 1.00 0.53 N ATOM 0 H ARG A 51 -15.721 23.058 -4.160 1.00 24.33 H new ATOM 0 HA ARG A 51 -13.175 23.980 -5.171 1.00 71.12 H new ATOM 0 HB2 ARG A 51 -13.604 25.846 -3.915 1.00 52.20 H new ATOM 0 HB3 ARG A 51 -15.245 25.246 -4.052 1.00 52.20 H new ATOM 0 HG2 ARG A 51 -13.413 24.630 -1.706 1.00 1.01 H new ATOM 0 HG3 ARG A 51 -14.558 25.957 -1.729 1.00 1.01 H new ATOM 0 HD2 ARG A 51 -16.439 24.457 -1.903 1.00 70.43 H new ATOM 0 HD3 ARG A 51 -15.403 23.086 -2.247 1.00 70.43 H new ATOM 0 HE ARG A 51 -15.104 22.776 0.030 1.00 2.51 H new ATOM 0 HH11 ARG A 51 -16.129 26.095 -0.602 1.00 33.12 H new ATOM 0 HH12 ARG A 51 -16.274 26.499 1.112 1.00 33.12 H new ATOM 0 HH21 ARG A 51 -15.292 23.302 2.229 1.00 0.53 H new ATOM 0 HH22 ARG A 51 -15.802 24.924 2.709 1.00 0.53 H new ATOM 865 N THR A 52 -13.301 21.943 -2.692 1.00 24.22 N ATOM 866 CA THR A 52 -12.513 21.172 -1.738 1.00 71.22 C ATOM 867 C THR A 52 -11.699 20.093 -2.443 1.00 5.13 C ATOM 868 O THR A 52 -10.607 19.736 -2.000 1.00 22.24 O ATOM 869 CB THR A 52 -13.409 20.510 -0.675 1.00 34.13 C ATOM 870 OG1 THR A 52 -12.603 19.807 0.277 1.00 1.23 O ATOM 871 CG2 THR A 52 -14.395 19.548 -1.320 1.00 61.44 C ATOM 0 H THR A 52 -14.245 21.587 -2.845 1.00 24.22 H new ATOM 0 HA THR A 52 -11.837 21.872 -1.248 1.00 71.22 H new ATOM 0 HB THR A 52 -13.970 21.294 -0.167 1.00 34.13 H new ATOM 0 HG1 THR A 52 -13.181 19.390 0.950 1.00 1.23 H new ATOM 0 HG21 THR A 52 -15.017 19.093 -0.549 1.00 61.44 H new ATOM 0 HG22 THR A 52 -15.027 20.092 -2.022 1.00 61.44 H new ATOM 0 HG23 THR A 52 -13.849 18.769 -1.852 1.00 61.44 H new ATOM 879 N LYS A 53 -12.235 19.577 -3.543 1.00 52.13 N ATOM 880 CA LYS A 53 -11.558 18.540 -4.312 1.00 25.33 C ATOM 881 C LYS A 53 -10.907 19.125 -5.561 1.00 3.32 C ATOM 882 O LYS A 53 -9.863 18.651 -6.009 1.00 62.31 O ATOM 883 CB LYS A 53 -12.546 17.441 -4.707 1.00 35.44 C ATOM 884 CG LYS A 53 -13.467 17.016 -3.576 1.00 33.02 C ATOM 885 CD LYS A 53 -12.682 16.586 -2.348 1.00 44.52 C ATOM 886 CE LYS A 53 -13.589 15.975 -1.291 1.00 42.25 C ATOM 887 NZ LYS A 53 -13.067 16.200 0.085 1.00 0.00 N ATOM 0 H LYS A 53 -13.138 19.861 -3.923 1.00 52.13 H new ATOM 0 HA LYS A 53 -10.777 18.110 -3.684 1.00 25.33 H new ATOM 0 HB2 LYS A 53 -13.150 17.791 -5.544 1.00 35.44 H new ATOM 0 HB3 LYS A 53 -11.989 16.572 -5.057 1.00 35.44 H new ATOM 0 HG2 LYS A 53 -14.129 17.842 -3.315 1.00 33.02 H new ATOM 0 HG3 LYS A 53 -14.100 16.194 -3.910 1.00 33.02 H new ATOM 0 HD2 LYS A 53 -11.920 15.862 -2.637 1.00 44.52 H new ATOM 0 HD3 LYS A 53 -12.161 17.447 -1.928 1.00 44.52 H new ATOM 0 HE2 LYS A 53 -14.587 16.406 -1.376 1.00 42.25 H new ATOM 0 HE3 LYS A 53 -13.687 14.905 -1.472 1.00 42.25 H new ATOM 0 HZ1 LYS A 53 -13.713 15.769 0.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -12.126 15.767 0.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -12.997 17.222 0.267 1.00 0.00 H new ATOM 901 N TYR A 54 -11.529 20.159 -6.117 1.00 24.11 N ATOM 902 CA TYR A 54 -11.010 20.809 -7.315 1.00 30.42 C ATOM 903 C TYR A 54 -10.858 22.311 -7.097 1.00 53.04 C ATOM 904 O TYR A 54 -11.002 23.102 -8.028 1.00 50.24 O ATOM 905 CB TYR A 54 -11.935 20.545 -8.504 1.00 62.13 C ATOM 906 CG TYR A 54 -12.417 19.114 -8.591 1.00 41.52 C ATOM 907 CD1 TYR A 54 -11.525 18.071 -8.806 1.00 4.53 C ATOM 908 CD2 TYR A 54 -13.765 18.806 -8.457 1.00 52.05 C ATOM 909 CE1 TYR A 54 -11.961 16.763 -8.886 1.00 41.35 C ATOM 910 CE2 TYR A 54 -14.210 17.501 -8.535 1.00 74.54 C ATOM 911 CZ TYR A 54 -13.305 16.483 -8.750 1.00 65.15 C ATOM 912 OH TYR A 54 -13.743 15.181 -8.829 1.00 20.11 O ATOM 0 H TYR A 54 -12.393 20.565 -5.757 1.00 24.11 H new ATOM 0 HA TYR A 54 -10.026 20.390 -7.529 1.00 30.42 H new ATOM 0 HB2 TYR A 54 -12.798 21.207 -8.436 1.00 62.13 H new ATOM 0 HB3 TYR A 54 -11.411 20.799 -9.425 1.00 62.13 H new ATOM 0 HD1 TYR A 54 -10.472 18.287 -8.912 1.00 4.53 H new ATOM 0 HD2 TYR A 54 -14.477 19.601 -8.289 1.00 52.05 H new ATOM 0 HE1 TYR A 54 -11.254 15.964 -9.054 1.00 41.35 H new ATOM 0 HE2 TYR A 54 -15.261 17.279 -8.428 1.00 74.54 H new ATOM 0 HH TYR A 54 -14.716 15.155 -8.711 1.00 20.11 H new ATOM 922 N GLY A 55 -10.566 22.697 -5.859 1.00 63.30 N ATOM 923 CA GLY A 55 -10.398 24.102 -5.540 1.00 14.51 C ATOM 924 C GLY A 55 -9.405 24.790 -6.455 1.00 41.50 C ATOM 925 O GLY A 55 -9.421 26.014 -6.592 1.00 23.13 O ATOM 0 H GLY A 55 -10.443 22.061 -5.071 1.00 63.30 H new ATOM 0 HA2 GLY A 55 -11.362 24.605 -5.611 1.00 14.51 H new ATOM 0 HA3 GLY A 55 -10.063 24.199 -4.507 1.00 14.51 H new ATOM 929 N ASP A 56 -8.537 24.004 -7.082 1.00 35.30 N ATOM 930 CA ASP A 56 -7.531 24.544 -7.989 1.00 13.44 C ATOM 931 C ASP A 56 -8.188 25.255 -9.168 1.00 33.11 C ATOM 932 O ASP A 56 -7.890 26.416 -9.452 1.00 25.40 O ATOM 933 CB ASP A 56 -6.617 23.428 -8.495 1.00 32.41 C ATOM 934 CG ASP A 56 -5.149 23.736 -8.274 1.00 34.10 C ATOM 935 OD1 ASP A 56 -4.764 23.990 -7.113 1.00 72.32 O ATOM 936 OD2 ASP A 56 -4.386 23.723 -9.262 1.00 23.33 O ATOM 0 H ASP A 56 -8.510 22.990 -6.979 1.00 35.30 H new ATOM 0 HA ASP A 56 -6.933 25.270 -7.438 1.00 13.44 H new ATOM 0 HB2 ASP A 56 -6.870 22.497 -7.988 1.00 32.41 H new ATOM 0 HB3 ASP A 56 -6.796 23.270 -9.559 1.00 32.41 H new ATOM 941 N LEU A 57 -9.083 24.551 -9.852 1.00 72.21 N ATOM 942 CA LEU A 57 -9.782 25.113 -11.002 1.00 54.52 C ATOM 943 C LEU A 57 -10.978 25.949 -10.557 1.00 75.21 C ATOM 944 O LEU A 57 -11.346 26.924 -11.212 1.00 1.41 O ATOM 945 CB LEU A 57 -10.246 23.996 -11.939 1.00 12.34 C ATOM 946 CG LEU A 57 -10.555 22.652 -11.278 1.00 52.23 C ATOM 947 CD1 LEU A 57 -11.698 21.954 -11.999 1.00 62.31 C ATOM 948 CD2 LEU A 57 -9.316 21.770 -11.259 1.00 64.22 C ATOM 0 H LEU A 57 -9.342 23.590 -9.630 1.00 72.21 H new ATOM 0 HA LEU A 57 -9.087 25.761 -11.536 1.00 54.52 H new ATOM 0 HB2 LEU A 57 -11.140 24.335 -12.462 1.00 12.34 H new ATOM 0 HB3 LEU A 57 -9.476 23.839 -12.694 1.00 12.34 H new ATOM 0 HG LEU A 57 -10.861 22.836 -10.248 1.00 52.23 H new ATOM 0 HD11 LEU A 57 -11.904 20.999 -11.515 1.00 62.31 H new ATOM 0 HD12 LEU A 57 -12.589 22.580 -11.960 1.00 62.31 H new ATOM 0 HD13 LEU A 57 -11.421 21.781 -13.039 1.00 62.31 H new ATOM 0 HD21 LEU A 57 -9.554 20.818 -10.785 1.00 64.22 H new ATOM 0 HD22 LEU A 57 -8.980 21.593 -12.281 1.00 64.22 H new ATOM 0 HD23 LEU A 57 -8.525 22.267 -10.698 1.00 64.22 H new ATOM 960 N VAL A 58 -11.581 25.561 -9.438 1.00 33.52 N ATOM 961 CA VAL A 58 -12.734 26.275 -8.903 1.00 0.33 C ATOM 962 C VAL A 58 -12.429 27.759 -8.730 1.00 50.04 C ATOM 963 O VAL A 58 -13.248 28.615 -9.065 1.00 74.33 O ATOM 964 CB VAL A 58 -13.176 25.692 -7.547 1.00 51.53 C ATOM 965 CG1 VAL A 58 -14.284 26.538 -6.938 1.00 3.41 C ATOM 966 CG2 VAL A 58 -13.625 24.248 -7.710 1.00 11.22 C ATOM 0 H VAL A 58 -11.290 24.756 -8.884 1.00 33.52 H new ATOM 0 HA VAL A 58 -13.543 26.154 -9.623 1.00 0.33 H new ATOM 0 HB VAL A 58 -12.324 25.709 -6.868 1.00 51.53 H new ATOM 0 HG11 VAL A 58 -14.583 26.111 -5.981 1.00 3.41 H new ATOM 0 HG12 VAL A 58 -13.923 27.555 -6.785 1.00 3.41 H new ATOM 0 HG13 VAL A 58 -15.141 26.555 -7.612 1.00 3.41 H new ATOM 0 HG21 VAL A 58 -13.934 23.852 -6.743 1.00 11.22 H new ATOM 0 HG22 VAL A 58 -14.464 24.204 -8.405 1.00 11.22 H new ATOM 0 HG23 VAL A 58 -12.800 23.652 -8.100 1.00 11.22 H new ATOM 976 N ASP A 59 -11.245 28.057 -8.206 1.00 72.15 N ATOM 977 CA ASP A 59 -10.830 29.438 -7.991 1.00 13.22 C ATOM 978 C ASP A 59 -10.326 30.063 -9.288 1.00 23.12 C ATOM 979 O ASP A 59 -9.871 31.207 -9.302 1.00 22.24 O ATOM 980 CB ASP A 59 -9.740 29.504 -6.920 1.00 41.43 C ATOM 981 CG ASP A 59 -10.286 29.284 -5.523 1.00 61.13 C ATOM 982 OD1 ASP A 59 -11.105 28.358 -5.345 1.00 61.22 O ATOM 983 OD2 ASP A 59 -9.894 30.037 -4.608 1.00 23.12 O ATOM 0 H ASP A 59 -10.556 27.361 -7.922 1.00 72.15 H new ATOM 0 HA ASP A 59 -11.697 30.003 -7.651 1.00 13.22 H new ATOM 0 HB2 ASP A 59 -8.980 28.752 -7.132 1.00 41.43 H new ATOM 0 HB3 ASP A 59 -9.248 30.476 -6.966 1.00 41.43 H new ATOM 988 N ASP A 60 -10.408 29.304 -10.375 1.00 54.21 N ATOM 989 CA ASP A 60 -9.960 29.783 -11.678 1.00 12.15 C ATOM 990 C ASP A 60 -11.147 30.031 -12.603 1.00 71.24 C ATOM 991 O ASP A 60 -11.030 30.736 -13.605 1.00 45.54 O ATOM 992 CB ASP A 60 -9.003 28.774 -12.314 1.00 1.21 C ATOM 993 CG ASP A 60 -7.638 29.371 -12.598 1.00 74.43 C ATOM 994 OD1 ASP A 60 -6.774 29.330 -11.698 1.00 44.50 O ATOM 995 OD2 ASP A 60 -7.435 29.877 -13.722 1.00 31.35 O ATOM 0 H ASP A 60 -10.780 28.354 -10.380 1.00 54.21 H new ATOM 0 HA ASP A 60 -9.435 30.727 -11.530 1.00 12.15 H new ATOM 0 HB2 ASP A 60 -8.891 27.916 -11.651 1.00 1.21 H new ATOM 0 HB3 ASP A 60 -9.435 28.404 -13.244 1.00 1.21 H new ATOM 1000 N PHE A 61 -12.290 29.445 -12.262 1.00 22.42 N ATOM 1001 CA PHE A 61 -13.498 29.600 -13.063 1.00 71.23 C ATOM 1002 C PHE A 61 -14.444 30.616 -12.430 1.00 42.44 C ATOM 1003 O PHE A 61 -14.725 31.664 -13.012 1.00 64.41 O ATOM 1004 CB PHE A 61 -14.208 28.254 -13.219 1.00 75.34 C ATOM 1005 CG PHE A 61 -15.567 28.363 -13.850 1.00 73.51 C ATOM 1006 CD1 PHE A 61 -15.702 28.447 -15.226 1.00 51.44 C ATOM 1007 CD2 PHE A 61 -16.710 28.380 -13.066 1.00 42.54 C ATOM 1008 CE1 PHE A 61 -16.951 28.547 -15.810 1.00 51.30 C ATOM 1009 CE2 PHE A 61 -17.961 28.480 -13.644 1.00 73.33 C ATOM 1010 CZ PHE A 61 -18.082 28.565 -15.018 1.00 31.53 C ATOM 0 H PHE A 61 -12.405 28.858 -11.436 1.00 22.42 H new ATOM 0 HA PHE A 61 -13.206 29.966 -14.048 1.00 71.23 H new ATOM 0 HB2 PHE A 61 -13.587 27.593 -13.824 1.00 75.34 H new ATOM 0 HB3 PHE A 61 -14.308 27.789 -12.238 1.00 75.34 H new ATOM 0 HD1 PHE A 61 -14.821 28.434 -15.850 1.00 51.44 H new ATOM 0 HD2 PHE A 61 -16.622 28.314 -11.992 1.00 42.54 H new ATOM 0 HE1 PHE A 61 -17.042 28.611 -16.884 1.00 51.30 H new ATOM 0 HE2 PHE A 61 -18.844 28.492 -13.022 1.00 73.33 H new ATOM 0 HZ PHE A 61 -19.059 28.645 -15.471 1.00 31.53 H new