USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 311 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 25 ASN : amide:sc= 0.189 K(o=0.27,f=-6.4!) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.0781 K(o=0.27,f=-6.4!) USER MOD Single : A 19 MET CE :methyl 161:sc= -0.0946 (180deg=-0.525) USER MOD Single : A 30 HIS : no HD1:sc= -0.184 X(o=-0.18,f=-0.11) USER MOD Single : A 31 SER OG : rot -128:sc= 0.223 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0145 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot -145:sc= -0.68 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 7.605 -22.798 -20.903 1.00 22.32 N ATOM 240 CA GLY A 18 8.926 -22.460 -20.396 1.00 55.12 C ATOM 241 C GLY A 18 9.566 -23.623 -19.664 1.00 21.01 C ATOM 242 O GLY A 18 8.882 -24.587 -19.309 1.00 22.31 O ATOM 0 HA2 GLY A 18 9.566 -22.156 -21.225 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.849 -21.606 -19.723 1.00 55.12 H new ATOM 246 N MET A 19 10.877 -23.549 -19.455 1.00 71.05 N ATOM 247 CA MET A 19 11.588 -24.558 -18.674 1.00 33.54 C ATOM 248 C MET A 19 11.523 -24.171 -17.201 1.00 63.41 C ATOM 249 O MET A 19 11.592 -22.983 -16.863 1.00 61.02 O ATOM 250 CB MET A 19 13.050 -24.685 -19.132 1.00 64.03 C ATOM 251 CG MET A 19 13.208 -24.989 -20.618 1.00 15.00 C ATOM 252 SD MET A 19 14.937 -25.131 -21.130 1.00 45.42 S ATOM 253 CE MET A 19 15.459 -26.563 -20.188 1.00 24.42 C ATOM 0 H MET A 19 11.469 -22.801 -19.815 1.00 71.05 H new ATOM 0 HA MET A 19 11.114 -25.528 -18.824 1.00 33.54 H new ATOM 0 HB2 MET A 19 13.574 -23.757 -18.903 1.00 64.03 H new ATOM 0 HB3 MET A 19 13.534 -25.474 -18.556 1.00 64.03 H new ATOM 0 HG2 MET A 19 12.688 -25.919 -20.850 1.00 15.00 H new ATOM 0 HG3 MET A 19 12.727 -24.201 -21.198 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.365 -26.979 -20.630 1.00 24.42 H new ATOM 0 HE2 MET A 19 15.660 -26.268 -19.158 1.00 24.42 H new ATOM 0 HE3 MET A 19 14.670 -27.315 -20.202 1.00 24.42 H new ATOM 263 N PHE A 20 11.380 -25.157 -16.326 1.00 61.25 N ATOM 264 CA PHE A 20 11.197 -24.886 -14.903 1.00 32.04 C ATOM 265 C PHE A 20 12.193 -25.691 -14.073 1.00 71.52 C ATOM 266 O PHE A 20 12.640 -26.756 -14.499 1.00 70.12 O ATOM 267 CB PHE A 20 9.770 -25.249 -14.459 1.00 3.13 C ATOM 268 CG PHE A 20 8.667 -24.812 -15.398 1.00 61.03 C ATOM 269 CD1 PHE A 20 8.525 -23.483 -15.768 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.768 -25.739 -15.907 1.00 44.04 C ATOM 271 CE1 PHE A 20 7.514 -23.088 -16.622 1.00 24.51 C ATOM 272 CE2 PHE A 20 6.756 -25.350 -16.761 1.00 71.41 C ATOM 273 CZ PHE A 20 6.628 -24.022 -17.119 1.00 15.24 C ATOM 0 H PHE A 20 11.387 -26.147 -16.572 1.00 61.25 H new ATOM 0 HA PHE A 20 11.365 -23.821 -14.744 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.711 -26.330 -14.334 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.588 -24.805 -13.480 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.215 -22.747 -15.383 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.862 -26.779 -15.631 1.00 44.04 H new ATOM 0 HE1 PHE A 20 7.417 -22.049 -16.901 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.065 -26.083 -17.149 1.00 71.41 H new ATOM 0 HZ PHE A 20 5.836 -23.715 -17.786 1.00 15.24 H new ATOM 283 N PHE A 21 12.543 -25.182 -12.897 1.00 10.12 N ATOM 284 CA PHE A 21 13.343 -25.947 -11.942 1.00 12.01 C ATOM 285 C PHE A 21 12.473 -26.388 -10.774 1.00 31.14 C ATOM 286 O PHE A 21 11.532 -25.689 -10.391 1.00 62.34 O ATOM 287 CB PHE A 21 14.572 -25.162 -11.434 1.00 11.41 C ATOM 288 CG PHE A 21 14.479 -23.667 -11.547 1.00 11.11 C ATOM 289 CD1 PHE A 21 13.961 -22.899 -10.512 1.00 14.31 C ATOM 290 CD2 PHE A 21 14.935 -23.029 -12.687 1.00 12.25 C ATOM 291 CE1 PHE A 21 13.900 -21.523 -10.621 1.00 22.23 C ATOM 292 CE2 PHE A 21 14.874 -21.659 -12.801 1.00 70.43 C ATOM 293 CZ PHE A 21 14.357 -20.902 -11.767 1.00 73.54 C ATOM 0 H PHE A 21 12.287 -24.246 -12.581 1.00 10.12 H new ATOM 0 HA PHE A 21 13.725 -26.823 -12.466 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.738 -25.420 -10.388 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.449 -25.497 -11.988 1.00 11.41 H new ATOM 0 HD1 PHE A 21 13.603 -23.381 -9.615 1.00 14.31 H new ATOM 0 HD2 PHE A 21 15.344 -23.614 -13.498 1.00 12.25 H new ATOM 0 HE1 PHE A 21 13.496 -20.934 -9.811 1.00 22.23 H new ATOM 0 HE2 PHE A 21 15.230 -21.175 -13.699 1.00 70.43 H new ATOM 0 HZ PHE A 21 14.310 -19.827 -11.855 1.00 73.54 H new ATOM 303 N VAL A 22 12.784 -27.552 -10.213 1.00 32.43 N ATOM 304 CA VAL A 22 12.021 -28.094 -9.104 1.00 52.22 C ATOM 305 C VAL A 22 12.731 -27.759 -7.797 1.00 31.51 C ATOM 306 O VAL A 22 13.917 -28.078 -7.620 1.00 75.34 O ATOM 307 CB VAL A 22 11.821 -29.632 -9.231 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.976 -30.172 -8.077 1.00 24.52 C ATOM 309 CG2 VAL A 22 11.191 -29.987 -10.580 1.00 1.01 C ATOM 0 H VAL A 22 13.564 -28.137 -10.513 1.00 32.43 H new ATOM 0 HA VAL A 22 11.030 -27.640 -9.117 1.00 52.22 H new ATOM 0 HB VAL A 22 12.802 -30.105 -9.178 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.852 -31.249 -8.190 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.475 -29.962 -7.131 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.998 -29.691 -8.086 1.00 24.52 H new ATOM 0 HG21 VAL A 22 11.060 -31.067 -10.648 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.221 -29.498 -10.669 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.843 -29.649 -11.386 1.00 1.01 H new ATOM 319 N LEU A 23 12.011 -27.079 -6.910 1.00 13.42 N ATOM 320 CA LEU A 23 12.547 -26.643 -5.625 1.00 60.42 C ATOM 321 C LEU A 23 11.910 -27.451 -4.498 1.00 65.53 C ATOM 322 O LEU A 23 10.833 -28.032 -4.672 1.00 63.14 O ATOM 323 CB LEU A 23 12.239 -25.154 -5.396 1.00 73.02 C ATOM 324 CG LEU A 23 12.638 -24.198 -6.529 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.173 -22.778 -6.220 1.00 65.11 C ATOM 326 CD2 LEU A 23 14.134 -24.224 -6.767 1.00 32.23 C ATOM 0 H LEU A 23 11.038 -26.814 -7.062 1.00 13.42 H new ATOM 0 HA LEU A 23 13.626 -26.796 -5.632 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.169 -25.049 -5.220 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.745 -24.836 -4.485 1.00 73.02 H new ATOM 0 HG LEU A 23 12.146 -24.536 -7.441 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.465 -22.114 -7.034 1.00 65.11 H new ATOM 0 HD12 LEU A 23 11.088 -22.766 -6.113 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.633 -22.438 -5.292 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.386 -23.537 -7.575 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.652 -23.920 -5.858 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.442 -25.233 -7.040 1.00 32.23 H new ATOM 338 N ILE A 24 12.562 -27.468 -3.343 1.00 4.03 N ATOM 339 CA ILE A 24 11.988 -28.071 -2.151 1.00 14.44 C ATOM 340 C ILE A 24 12.200 -27.147 -0.953 1.00 20.22 C ATOM 341 O ILE A 24 13.310 -26.660 -0.711 1.00 63.42 O ATOM 342 CB ILE A 24 12.578 -29.482 -1.852 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.718 -30.222 -0.818 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.020 -29.395 -1.360 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.246 -31.598 -0.465 1.00 72.04 C ATOM 0 H ILE A 24 13.491 -27.070 -3.208 1.00 4.03 H new ATOM 0 HA ILE A 24 10.922 -28.204 -2.334 1.00 14.44 H new ATOM 0 HB ILE A 24 12.571 -30.041 -2.788 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.658 -29.621 0.089 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.703 -30.319 -1.204 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.398 -30.398 -1.162 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.637 -28.919 -2.123 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.057 -28.806 -0.444 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.589 -32.062 0.270 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.280 -32.216 -1.362 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.249 -31.507 -0.049 1.00 72.04 H new ATOM 357 N ASN A 25 11.121 -26.867 -0.241 1.00 75.55 N ATOM 358 CA ASN A 25 11.195 -26.110 0.999 1.00 14.42 C ATOM 359 C ASN A 25 11.700 -27.037 2.083 1.00 33.01 C ATOM 360 O ASN A 25 11.377 -28.232 2.060 1.00 70.04 O ATOM 361 CB ASN A 25 9.816 -25.580 1.395 1.00 41.24 C ATOM 362 CG ASN A 25 9.864 -24.410 2.361 1.00 20.01 C ATOM 363 OD1 ASN A 25 10.840 -24.204 3.085 1.00 54.42 O ATOM 364 ND2 ASN A 25 8.781 -23.658 2.398 1.00 44.54 N ATOM 0 H ASN A 25 10.178 -27.154 -0.502 1.00 75.55 H new ATOM 0 HA ASN A 25 11.864 -25.260 0.866 1.00 14.42 H new ATOM 0 HB2 ASN A 25 9.282 -25.275 0.495 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.242 -26.389 1.847 1.00 41.24 H new ATOM 0 HD21 ASN A 25 8.729 -22.870 3.044 1.00 44.54 H new ATOM 0 HD22 ASN A 25 7.996 -23.864 1.781 1.00 44.54 H new ATOM 371 N ASP A 26 12.437 -26.483 3.041 1.00 0.51 N ATOM 372 CA ASP A 26 13.110 -27.278 4.075 1.00 41.45 C ATOM 373 C ASP A 26 12.107 -28.182 4.794 1.00 23.42 C ATOM 374 O ASP A 26 12.457 -29.253 5.293 1.00 60.33 O ATOM 375 CB ASP A 26 13.824 -26.359 5.077 1.00 15.32 C ATOM 376 CG ASP A 26 14.908 -27.082 5.867 1.00 11.14 C ATOM 377 OD1 ASP A 26 14.602 -27.668 6.926 1.00 61.30 O ATOM 378 OD2 ASP A 26 16.081 -27.063 5.425 1.00 61.45 O ATOM 0 H ASP A 26 12.587 -25.478 3.127 1.00 0.51 H new ATOM 0 HA ASP A 26 13.857 -27.910 3.594 1.00 41.45 H new ATOM 0 HB2 ASP A 26 14.268 -25.520 4.542 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.091 -25.944 5.769 1.00 15.32 H new ATOM 383 N GLU A 27 10.848 -27.751 4.794 1.00 22.54 N ATOM 384 CA GLU A 27 9.726 -28.547 5.296 1.00 61.02 C ATOM 385 C GLU A 27 9.385 -29.701 4.334 1.00 61.13 C ATOM 386 O GLU A 27 8.278 -30.238 4.371 1.00 71.33 O ATOM 387 CB GLU A 27 8.496 -27.639 5.498 1.00 25.02 C ATOM 388 CG GLU A 27 8.644 -26.600 6.615 1.00 4.32 C ATOM 389 CD GLU A 27 9.574 -25.445 6.264 1.00 34.53 C ATOM 390 OE1 GLU A 27 9.091 -24.435 5.714 1.00 24.01 O ATOM 391 OE2 GLU A 27 10.787 -25.534 6.548 1.00 73.21 O ATOM 0 H GLU A 27 10.574 -26.833 4.444 1.00 22.54 H new ATOM 0 HA GLU A 27 10.015 -28.985 6.251 1.00 61.02 H new ATOM 0 HB2 GLU A 27 8.287 -27.120 4.563 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.631 -28.265 5.715 1.00 25.02 H new ATOM 0 HG2 GLU A 27 7.660 -26.200 6.859 1.00 4.32 H new ATOM 0 HG3 GLU A 27 9.018 -27.095 7.511 1.00 4.32 H new ATOM 398 N GLU A 28 10.350 -30.081 3.487 1.00 74.33 N ATOM 399 CA GLU A 28 10.183 -31.159 2.511 1.00 5.20 C ATOM 400 C GLU A 28 9.064 -30.828 1.525 1.00 42.14 C ATOM 401 O GLU A 28 8.430 -31.721 0.961 1.00 30.30 O ATOM 402 CB GLU A 28 9.906 -32.497 3.210 1.00 11.13 C ATOM 403 CG GLU A 28 11.023 -32.956 4.137 1.00 44.12 C ATOM 404 CD GLU A 28 10.791 -34.355 4.687 1.00 45.01 C ATOM 405 OE1 GLU A 28 9.924 -34.517 5.571 1.00 15.51 O ATOM 406 OE2 GLU A 28 11.476 -35.305 4.236 1.00 33.23 O ATOM 0 H GLU A 28 11.272 -29.646 3.461 1.00 74.33 H new ATOM 0 HA GLU A 28 11.115 -31.254 1.954 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.984 -32.411 3.785 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.739 -33.263 2.453 1.00 11.13 H new ATOM 0 HG2 GLU A 28 11.970 -32.935 3.597 1.00 44.12 H new ATOM 0 HG3 GLU A 28 11.113 -32.254 4.966 1.00 44.12 H new ATOM 413 N GLN A 29 8.855 -29.537 1.279 1.00 64.21 N ATOM 414 CA GLN A 29 7.734 -29.105 0.433 1.00 51.25 C ATOM 415 C GLN A 29 8.159 -29.034 -1.031 1.00 33.51 C ATOM 416 O GLN A 29 9.111 -28.339 -1.373 1.00 74.21 O ATOM 417 CB GLN A 29 7.186 -27.748 0.884 1.00 71.23 C ATOM 418 CG GLN A 29 6.745 -27.705 2.344 1.00 15.21 C ATOM 419 CD GLN A 29 6.213 -26.341 2.747 1.00 15.23 C ATOM 420 OE1 GLN A 29 6.609 -25.320 2.182 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.330 -26.307 3.736 1.00 41.25 N ATOM 0 H GLN A 29 9.433 -28.780 1.644 1.00 64.21 H new ATOM 0 HA GLN A 29 6.941 -29.846 0.536 1.00 51.25 H new ATOM 0 HB2 GLN A 29 7.952 -26.989 0.725 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.338 -27.483 0.252 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.973 -28.457 2.510 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.588 -27.967 2.983 1.00 15.21 H new ATOM 0 HE21 GLN A 29 5.027 -27.174 4.179 1.00 41.25 H new ATOM 0 HE22 GLN A 29 4.954 -25.414 4.054 1.00 41.25 H new ATOM 430 N HIS A 30 7.433 -29.729 -1.898 1.00 71.42 N ATOM 431 CA HIS A 30 7.773 -29.784 -3.320 1.00 42.33 C ATOM 432 C HIS A 30 7.191 -28.574 -4.049 1.00 72.03 C ATOM 433 O HIS A 30 6.083 -28.128 -3.736 1.00 21.01 O ATOM 434 CB HIS A 30 7.252 -31.092 -3.949 1.00 50.11 C ATOM 435 CG HIS A 30 5.761 -31.267 -3.844 1.00 63.33 C ATOM 436 ND1 HIS A 30 5.160 -32.064 -2.893 1.00 62.20 N ATOM 437 CD2 HIS A 30 4.748 -30.725 -4.565 1.00 60.32 C ATOM 438 CE1 HIS A 30 3.846 -31.995 -3.031 1.00 74.33 C ATOM 439 NE2 HIS A 30 3.569 -31.190 -4.038 1.00 40.22 N ATOM 0 H HIS A 30 6.603 -30.264 -1.644 1.00 71.42 H new ATOM 0 HA HIS A 30 8.858 -29.763 -3.419 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.538 -31.117 -5.001 1.00 50.11 H new ATOM 0 HB3 HIS A 30 7.742 -31.937 -3.465 1.00 50.11 H new ATOM 0 HD2 HIS A 30 4.850 -30.050 -5.402 1.00 60.32 H new ATOM 0 HE1 HIS A 30 3.121 -32.512 -2.420 1.00 74.33 H new ATOM 0 HE2 HIS A 30 2.634 -30.952 -4.370 1.00 40.22 H new ATOM 448 N SER A 31 7.936 -28.037 -5.008 1.00 35.33 N ATOM 449 CA SER A 31 7.480 -26.882 -5.772 1.00 44.32 C ATOM 450 C SER A 31 8.154 -26.826 -7.140 1.00 41.34 C ATOM 451 O SER A 31 9.181 -27.471 -7.370 1.00 42.53 O ATOM 452 CB SER A 31 7.766 -25.594 -4.991 1.00 53.22 C ATOM 453 OG SER A 31 9.129 -25.531 -4.610 1.00 51.33 O ATOM 0 H SER A 31 8.858 -28.383 -5.275 1.00 35.33 H new ATOM 0 HA SER A 31 6.406 -26.979 -5.928 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.514 -24.728 -5.603 1.00 53.22 H new ATOM 0 HB3 SER A 31 7.133 -25.552 -4.104 1.00 53.22 H new ATOM 0 HG SER A 31 9.192 -25.353 -3.648 1.00 51.33 H new ATOM 459 N LEU A 32 7.564 -26.045 -8.037 1.00 3.13 N ATOM 460 CA LEU A 32 8.091 -25.845 -9.378 1.00 2.12 C ATOM 461 C LEU A 32 8.184 -24.345 -9.647 1.00 23.13 C ATOM 462 O LEU A 32 7.220 -23.618 -9.417 1.00 0.03 O ATOM 463 CB LEU A 32 7.173 -26.526 -10.407 1.00 20.23 C ATOM 464 CG LEU A 32 7.715 -26.588 -11.840 1.00 74.50 C ATOM 465 CD1 LEU A 32 9.013 -27.390 -11.883 1.00 31.30 C ATOM 466 CD2 LEU A 32 6.672 -27.185 -12.790 1.00 54.31 C ATOM 0 H LEU A 32 6.703 -25.531 -7.852 1.00 3.13 H new ATOM 0 HA LEU A 32 9.083 -26.289 -9.463 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.971 -27.543 -10.070 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.219 -25.999 -10.421 1.00 20.23 H new ATOM 0 HG LEU A 32 7.929 -25.572 -12.172 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.385 -27.425 -12.907 1.00 31.30 H new ATOM 0 HD12 LEU A 32 9.756 -26.914 -11.243 1.00 31.30 H new ATOM 0 HD13 LEU A 32 8.826 -28.404 -11.530 1.00 31.30 H new ATOM 0 HD21 LEU A 32 7.078 -27.219 -13.801 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.420 -28.195 -12.466 1.00 54.31 H new ATOM 0 HD23 LEU A 32 5.775 -26.566 -12.780 1.00 54.31 H new ATOM 478 N TRP A 33 9.335 -23.883 -10.113 1.00 3.12 N ATOM 479 CA TRP A 33 9.579 -22.449 -10.259 1.00 32.24 C ATOM 480 C TRP A 33 10.111 -22.142 -11.663 1.00 54.31 C ATOM 481 O TRP A 33 10.975 -22.862 -12.171 1.00 25.10 O ATOM 482 CB TRP A 33 10.580 -21.997 -9.185 1.00 63.34 C ATOM 483 CG TRP A 33 10.425 -20.566 -8.751 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.343 -19.563 -8.869 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.280 -19.987 -8.114 1.00 60.41 C ATOM 486 NE1 TRP A 33 10.840 -18.399 -8.339 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.575 -18.632 -7.874 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.034 -20.482 -7.724 1.00 13.51 C ATOM 489 CZ2 TRP A 33 8.670 -17.767 -7.262 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.134 -19.624 -7.116 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.457 -18.279 -6.891 1.00 1.12 C ATOM 0 H TRP A 33 10.115 -24.476 -10.397 1.00 3.12 H new ATOM 0 HA TRP A 33 8.645 -21.903 -10.127 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.473 -22.642 -8.313 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.591 -22.141 -9.565 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.321 -19.669 -9.314 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.331 -17.506 -8.299 1.00 2.11 H new ATOM 0 HE3 TRP A 33 7.777 -21.517 -7.894 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 8.917 -16.730 -7.087 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.168 -19.997 -6.810 1.00 3.41 H new ATOM 0 HH2 TRP A 33 6.734 -17.634 -6.415 1.00 1.12 H new ATOM 502 N PRO A 34 9.592 -21.084 -12.319 1.00 25.13 N ATOM 503 CA PRO A 34 9.991 -20.725 -13.683 1.00 42.25 C ATOM 504 C PRO A 34 11.322 -19.977 -13.742 1.00 14.23 C ATOM 505 O PRO A 34 11.691 -19.260 -12.811 1.00 50.31 O ATOM 506 CB PRO A 34 8.840 -19.829 -14.147 1.00 31.40 C ATOM 507 CG PRO A 34 8.399 -19.144 -12.899 1.00 22.21 C ATOM 508 CD PRO A 34 8.567 -20.156 -11.789 1.00 51.42 C ATOM 0 HA PRO A 34 10.153 -21.604 -14.307 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.168 -19.114 -14.901 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.033 -20.412 -14.590 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.998 -18.254 -12.710 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.362 -18.819 -12.978 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.893 -19.684 -10.862 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.632 -20.672 -11.572 1.00 51.42 H new ATOM 516 N THR A 35 12.013 -20.133 -14.867 1.00 20.31 N ATOM 517 CA THR A 35 13.328 -19.536 -15.087 1.00 14.53 C ATOM 518 C THR A 35 13.294 -18.010 -14.972 1.00 24.53 C ATOM 519 O THR A 35 14.277 -17.384 -14.570 1.00 70.21 O ATOM 520 CB THR A 35 13.856 -19.930 -16.481 1.00 2.34 C ATOM 521 OG1 THR A 35 12.810 -19.754 -17.448 1.00 13.41 O ATOM 522 CG2 THR A 35 14.336 -21.377 -16.504 1.00 20.12 C ATOM 0 H THR A 35 11.675 -20.681 -15.658 1.00 20.31 H new ATOM 0 HA THR A 35 13.992 -19.917 -14.311 1.00 14.53 H new ATOM 0 HB THR A 35 14.704 -19.290 -16.723 1.00 2.34 H new ATOM 0 HG1 THR A 35 13.141 -20.002 -18.337 1.00 13.41 H new ATOM 0 HG21 THR A 35 14.702 -21.623 -17.501 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.141 -21.505 -15.780 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.509 -22.039 -16.247 1.00 20.12 H new ATOM 530 N PHE A 36 12.155 -17.429 -15.324 1.00 54.32 N ATOM 531 CA PHE A 36 11.978 -15.979 -15.296 1.00 23.33 C ATOM 532 C PHE A 36 11.993 -15.451 -13.861 1.00 20.31 C ATOM 533 O PHE A 36 12.332 -14.288 -13.616 1.00 11.01 O ATOM 534 CB PHE A 36 10.658 -15.606 -15.981 1.00 71.31 C ATOM 535 CG PHE A 36 10.510 -16.200 -17.363 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.231 -15.691 -18.433 1.00 21.12 C ATOM 537 CD2 PHE A 36 9.651 -17.270 -17.587 1.00 72.31 C ATOM 538 CE1 PHE A 36 11.097 -16.233 -19.697 1.00 35.02 C ATOM 539 CE2 PHE A 36 9.514 -17.815 -18.850 1.00 4.13 C ATOM 540 CZ PHE A 36 10.238 -17.295 -19.907 1.00 61.34 C ATOM 0 H PHE A 36 11.331 -17.943 -15.635 1.00 54.32 H new ATOM 0 HA PHE A 36 12.808 -15.520 -15.833 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.827 -15.940 -15.359 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.587 -14.521 -16.051 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.905 -14.862 -18.276 1.00 21.12 H new ATOM 0 HD2 PHE A 36 9.084 -17.680 -16.764 1.00 72.31 H new ATOM 0 HE1 PHE A 36 11.664 -15.826 -20.521 1.00 35.02 H new ATOM 0 HE2 PHE A 36 8.843 -18.646 -19.011 1.00 4.13 H new ATOM 0 HZ PHE A 36 10.132 -17.718 -20.895 1.00 61.34 H new ATOM 550 N ALA A 37 11.637 -16.314 -12.916 1.00 31.31 N ATOM 551 CA ALA A 37 11.572 -15.936 -11.511 1.00 2.32 C ATOM 552 C ALA A 37 12.813 -16.421 -10.767 1.00 65.11 C ATOM 553 O ALA A 37 13.393 -17.452 -11.112 1.00 71.31 O ATOM 554 CB ALA A 37 10.307 -16.498 -10.873 1.00 32.12 C ATOM 0 H ALA A 37 11.388 -17.286 -13.100 1.00 31.31 H new ATOM 0 HA ALA A 37 11.540 -14.849 -11.444 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.270 -16.209 -9.823 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.432 -16.103 -11.390 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.313 -17.585 -10.950 1.00 32.12 H new ATOM 560 N ASP A 38 13.228 -15.664 -9.759 1.00 62.40 N ATOM 561 CA ASP A 38 14.381 -16.030 -8.940 1.00 71.51 C ATOM 562 C ASP A 38 13.952 -16.934 -7.790 1.00 32.04 C ATOM 563 O ASP A 38 12.826 -16.832 -7.298 1.00 55.21 O ATOM 564 CB ASP A 38 15.087 -14.779 -8.393 1.00 73.44 C ATOM 565 CG ASP A 38 15.854 -14.020 -9.467 1.00 11.53 C ATOM 566 OD1 ASP A 38 15.270 -13.125 -10.112 1.00 12.15 O ATOM 567 OD2 ASP A 38 17.052 -14.310 -9.664 1.00 71.03 O ATOM 0 H ASP A 38 12.782 -14.788 -9.487 1.00 62.40 H new ATOM 0 HA ASP A 38 15.084 -16.572 -9.572 1.00 71.51 H new ATOM 0 HB2 ASP A 38 14.347 -14.116 -7.944 1.00 73.44 H new ATOM 0 HB3 ASP A 38 15.775 -15.073 -7.600 1.00 73.44 H new ATOM 572 N VAL A 39 14.857 -17.814 -7.370 1.00 54.22 N ATOM 573 CA VAL A 39 14.578 -18.773 -6.303 1.00 43.22 C ATOM 574 C VAL A 39 14.389 -18.057 -4.959 1.00 15.13 C ATOM 575 O VAL A 39 15.283 -17.342 -4.503 1.00 15.20 O ATOM 576 CB VAL A 39 15.718 -19.816 -6.179 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.404 -20.841 -5.091 1.00 4.21 C ATOM 578 CG2 VAL A 39 15.965 -20.506 -7.522 1.00 12.12 C ATOM 0 H VAL A 39 15.799 -17.883 -7.756 1.00 54.22 H new ATOM 0 HA VAL A 39 13.654 -19.290 -6.563 1.00 43.22 H new ATOM 0 HB VAL A 39 16.629 -19.291 -5.892 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.219 -21.562 -5.024 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.290 -20.332 -4.134 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.479 -21.362 -5.338 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.769 -21.234 -7.414 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.055 -21.014 -7.843 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.247 -19.762 -8.267 1.00 12.12 H new ATOM 588 N PRO A 40 13.217 -18.231 -4.316 1.00 15.15 N ATOM 589 CA PRO A 40 12.923 -17.604 -3.021 1.00 14.42 C ATOM 590 C PRO A 40 13.706 -18.247 -1.865 1.00 75.04 C ATOM 591 O PRO A 40 13.742 -19.476 -1.726 1.00 54.23 O ATOM 592 CB PRO A 40 11.413 -17.824 -2.853 1.00 2.52 C ATOM 593 CG PRO A 40 11.113 -19.049 -3.653 1.00 3.34 C ATOM 594 CD PRO A 40 12.085 -19.048 -4.806 1.00 13.40 C ATOM 0 HA PRO A 40 13.214 -16.554 -2.999 1.00 14.42 H new ATOM 0 HB2 PRO A 40 11.148 -17.962 -1.805 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.846 -16.967 -3.215 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.229 -19.948 -3.047 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.084 -19.037 -4.012 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.403 -20.059 -5.061 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.640 -18.617 -5.703 1.00 13.40 H new ATOM 602 N ALA A 41 14.326 -17.403 -1.041 1.00 33.41 N ATOM 603 CA ALA A 41 15.115 -17.863 0.100 1.00 52.11 C ATOM 604 C ALA A 41 14.294 -18.781 1.006 1.00 43.14 C ATOM 605 O ALA A 41 13.187 -18.431 1.429 1.00 23.12 O ATOM 606 CB ALA A 41 15.644 -16.672 0.889 1.00 52.40 C ATOM 0 H ALA A 41 14.296 -16.389 -1.145 1.00 33.41 H new ATOM 0 HA ALA A 41 15.959 -18.437 -0.282 1.00 52.11 H new ATOM 0 HB1 ALA A 41 16.230 -17.028 1.736 1.00 52.40 H new ATOM 0 HB2 ALA A 41 16.274 -16.059 0.244 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.807 -16.075 1.252 1.00 52.40 H new ATOM 612 N GLY A 42 14.850 -19.949 1.305 1.00 10.21 N ATOM 613 CA GLY A 42 14.147 -20.947 2.094 1.00 25.41 C ATOM 614 C GLY A 42 13.763 -22.139 1.243 1.00 61.12 C ATOM 615 O GLY A 42 13.558 -23.244 1.753 1.00 34.40 O ATOM 0 H GLY A 42 15.787 -20.226 1.012 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.779 -21.274 2.920 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.252 -20.505 2.532 1.00 25.41 H new ATOM 619 N TRP A 43 13.665 -21.906 -0.063 1.00 42.44 N ATOM 620 CA TRP A 43 13.408 -22.970 -1.024 1.00 35.33 C ATOM 621 C TRP A 43 14.711 -23.310 -1.744 1.00 5.14 C ATOM 622 O TRP A 43 15.339 -22.435 -2.340 1.00 44.43 O ATOM 623 CB TRP A 43 12.334 -22.533 -2.034 1.00 0.31 C ATOM 624 CG TRP A 43 11.018 -22.168 -1.399 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.719 -21.011 -0.733 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.824 -22.962 -1.373 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.415 -21.039 -0.297 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.847 -22.224 -0.677 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.488 -24.222 -1.871 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.556 -22.708 -0.468 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.207 -24.701 -1.661 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.255 -23.946 -0.967 1.00 1.41 C ATOM 0 H TRP A 43 13.761 -20.981 -0.481 1.00 42.44 H new ATOM 0 HA TRP A 43 13.039 -23.853 -0.502 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.705 -21.677 -2.598 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.171 -23.339 -2.749 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.407 -20.194 -0.573 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.948 -20.297 0.225 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.214 -24.812 -2.410 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.820 -22.127 0.068 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 7.937 -25.676 -2.040 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.263 -24.348 -0.822 1.00 1.41 H new ATOM 643 N ARG A 44 15.135 -24.566 -1.668 1.00 11.32 N ATOM 644 CA ARG A 44 16.392 -24.990 -2.286 1.00 5.43 C ATOM 645 C ARG A 44 16.115 -25.698 -3.609 1.00 3.31 C ATOM 646 O ARG A 44 15.117 -26.408 -3.741 1.00 13.14 O ATOM 647 CB ARG A 44 17.175 -25.914 -1.336 1.00 25.21 C ATOM 648 CG ARG A 44 16.548 -27.293 -1.155 1.00 12.21 C ATOM 649 CD ARG A 44 17.353 -28.176 -0.206 1.00 42.25 C ATOM 650 NE ARG A 44 17.287 -27.714 1.185 1.00 33.10 N ATOM 651 CZ ARG A 44 18.129 -28.114 2.140 1.00 75.23 C ATOM 652 NH1 ARG A 44 19.127 -28.941 1.848 1.00 51.22 N ATOM 653 NH2 ARG A 44 17.970 -27.699 3.393 1.00 70.20 N ATOM 0 H ARG A 44 14.630 -25.310 -1.186 1.00 11.32 H new ATOM 0 HA ARG A 44 16.999 -24.106 -2.483 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.189 -26.034 -1.717 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.256 -25.432 -0.362 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.534 -27.181 -0.771 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.469 -27.784 -2.125 1.00 12.21 H new ATOM 0 HD2 ARG A 44 16.981 -29.199 -0.264 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.394 -28.197 -0.529 1.00 42.25 H new ATOM 0 HE ARG A 44 16.556 -27.049 1.437 1.00 33.10 H new ATOM 0 HH11 ARG A 44 19.252 -29.272 0.891 1.00 51.22 H new ATOM 0 HH12 ARG A 44 19.769 -29.245 2.580 1.00 51.22 H new ATOM 0 HH21 ARG A 44 17.201 -27.071 3.629 1.00 70.20 H new ATOM 0 HH22 ARG A 44 18.617 -28.008 4.119 1.00 70.20 H new ATOM 667 N VAL A 45 16.989 -25.491 -4.585 1.00 33.52 N ATOM 668 CA VAL A 45 16.847 -26.124 -5.891 1.00 3.11 C ATOM 669 C VAL A 45 17.243 -27.597 -5.813 1.00 0.20 C ATOM 670 O VAL A 45 18.352 -27.920 -5.388 1.00 14.01 O ATOM 671 CB VAL A 45 17.726 -25.431 -6.961 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.460 -26.032 -8.342 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.494 -23.921 -6.972 1.00 40.23 C ATOM 0 H VAL A 45 17.807 -24.888 -4.497 1.00 33.52 H new ATOM 0 HA VAL A 45 15.800 -26.030 -6.181 1.00 3.11 H new ATOM 0 HB VAL A 45 18.771 -25.604 -6.705 1.00 42.52 H new ATOM 0 HG11 VAL A 45 18.086 -25.534 -9.082 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.694 -27.097 -8.327 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.411 -25.895 -8.603 1.00 31.31 H new ATOM 0 HG21 VAL A 45 18.125 -23.462 -7.733 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.447 -23.715 -7.196 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.744 -23.507 -5.995 1.00 40.23 H new ATOM 683 N VAL A 46 16.333 -28.481 -6.205 1.00 33.24 N ATOM 684 CA VAL A 46 16.620 -29.913 -6.245 1.00 13.35 C ATOM 685 C VAL A 46 16.899 -30.338 -7.680 1.00 21.32 C ATOM 686 O VAL A 46 17.729 -31.214 -7.937 1.00 22.43 O ATOM 687 CB VAL A 46 15.447 -30.757 -5.675 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.881 -30.097 -4.434 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.345 -30.986 -6.705 1.00 11.10 C ATOM 0 H VAL A 46 15.389 -28.233 -6.500 1.00 33.24 H new ATOM 0 HA VAL A 46 17.495 -30.093 -5.620 1.00 13.35 H new ATOM 0 HB VAL A 46 15.849 -31.735 -5.412 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.060 -30.698 -4.044 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.661 -30.015 -3.677 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.514 -29.102 -4.686 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.548 -31.581 -6.259 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.944 -30.025 -7.028 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.755 -31.516 -7.565 1.00 11.10 H new ATOM 699 N PHE A 47 16.199 -29.695 -8.608 1.00 63.21 N ATOM 700 CA PHE A 47 16.314 -30.002 -10.026 1.00 72.55 C ATOM 701 C PHE A 47 16.416 -28.694 -10.796 1.00 11.21 C ATOM 702 O PHE A 47 15.519 -27.861 -10.704 1.00 10.30 O ATOM 703 CB PHE A 47 15.084 -30.811 -10.482 1.00 21.25 C ATOM 704 CG PHE A 47 15.260 -31.606 -11.757 1.00 31.24 C ATOM 705 CD1 PHE A 47 16.201 -31.250 -12.717 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.470 -32.726 -11.989 1.00 35.11 C ATOM 707 CE1 PHE A 47 16.347 -31.992 -13.873 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.615 -33.468 -13.143 1.00 61.52 C ATOM 709 CZ PHE A 47 15.552 -33.101 -14.087 1.00 51.14 C ATOM 0 H PHE A 47 15.537 -28.948 -8.397 1.00 63.21 H new ATOM 0 HA PHE A 47 17.204 -30.602 -10.215 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.806 -31.498 -9.682 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.249 -30.124 -10.616 1.00 21.25 H new ATOM 0 HD1 PHE A 47 16.825 -30.383 -12.557 1.00 33.42 H new ATOM 0 HD2 PHE A 47 13.733 -33.019 -11.256 1.00 35.11 H new ATOM 0 HE1 PHE A 47 17.083 -31.705 -14.610 1.00 40.53 H new ATOM 0 HE2 PHE A 47 13.995 -34.337 -13.308 1.00 61.52 H new ATOM 0 HZ PHE A 47 15.664 -33.680 -14.992 1.00 51.14 H new ATOM 719 N GLY A 48 17.513 -28.512 -11.522 1.00 65.51 N ATOM 720 CA GLY A 48 17.725 -27.285 -12.273 1.00 3.32 C ATOM 721 C GLY A 48 16.713 -27.103 -13.392 1.00 73.14 C ATOM 722 O GLY A 48 15.831 -27.944 -13.582 1.00 32.53 O ATOM 0 H GLY A 48 18.265 -29.196 -11.605 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.668 -26.434 -11.595 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.730 -27.290 -12.694 1.00 3.32 H new ATOM 726 N GLU A 49 16.856 -26.014 -14.146 1.00 43.12 N ATOM 727 CA GLU A 49 15.944 -25.700 -15.244 1.00 43.14 C ATOM 728 C GLU A 49 15.857 -26.869 -16.224 1.00 60.45 C ATOM 729 O GLU A 49 16.843 -27.238 -16.867 1.00 2.22 O ATOM 730 CB GLU A 49 16.390 -24.413 -15.956 1.00 51.44 C ATOM 731 CG GLU A 49 17.892 -24.348 -16.235 1.00 44.04 C ATOM 732 CD GLU A 49 18.316 -23.073 -16.952 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.428 -22.018 -16.290 1.00 63.23 O ATOM 734 OE2 GLU A 49 18.543 -23.118 -18.182 1.00 54.24 O ATOM 0 H GLU A 49 17.601 -25.330 -14.015 1.00 43.12 H new ATOM 0 HA GLU A 49 14.948 -25.534 -14.833 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.851 -24.326 -16.899 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.106 -23.555 -15.346 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.433 -24.424 -15.292 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.180 -25.209 -16.838 1.00 44.04 H new ATOM 741 N ALA A 50 14.674 -27.464 -16.304 1.00 15.04 N ATOM 742 CA ALA A 50 14.439 -28.654 -17.111 1.00 15.21 C ATOM 743 C ALA A 50 13.076 -28.576 -17.792 1.00 3.12 C ATOM 744 O ALA A 50 12.259 -27.705 -17.470 1.00 24.11 O ATOM 745 CB ALA A 50 14.534 -29.908 -16.246 1.00 15.15 C ATOM 0 H ALA A 50 13.846 -27.133 -15.808 1.00 15.04 H new ATOM 0 HA ALA A 50 15.206 -28.707 -17.883 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.356 -30.789 -16.862 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.528 -29.970 -15.803 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.786 -29.862 -15.455 1.00 15.15 H new ATOM 751 N SER A 51 12.862 -29.464 -18.758 1.00 24.24 N ATOM 752 CA SER A 51 11.600 -29.532 -19.486 1.00 52.43 C ATOM 753 C SER A 51 10.439 -29.877 -18.546 1.00 62.51 C ATOM 754 O SER A 51 10.621 -30.539 -17.518 1.00 55.12 O ATOM 755 CB SER A 51 11.695 -30.567 -20.618 1.00 22.31 C ATOM 756 OG SER A 51 10.518 -30.583 -21.413 1.00 22.35 O ATOM 0 H SER A 51 13.553 -30.152 -19.056 1.00 24.24 H new ATOM 0 HA SER A 51 11.404 -28.551 -19.919 1.00 52.43 H new ATOM 0 HB2 SER A 51 12.556 -30.341 -21.247 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.861 -31.557 -20.193 1.00 22.31 H new ATOM 0 HG SER A 51 10.613 -31.251 -22.124 1.00 22.35 H new ATOM 762 N ARG A 52 9.252 -29.428 -18.939 1.00 22.34 N ATOM 763 CA ARG A 52 8.022 -29.583 -18.164 1.00 33.32 C ATOM 764 C ARG A 52 7.830 -31.010 -17.642 1.00 54.14 C ATOM 765 O ARG A 52 7.635 -31.209 -16.446 1.00 52.31 O ATOM 766 CB ARG A 52 6.832 -29.183 -19.057 1.00 3.52 C ATOM 767 CG ARG A 52 5.451 -29.557 -18.517 1.00 42.23 C ATOM 768 CD ARG A 52 5.001 -28.669 -17.367 1.00 23.53 C ATOM 769 NE ARG A 52 3.662 -29.046 -16.909 1.00 22.00 N ATOM 770 CZ ARG A 52 2.917 -28.335 -16.066 1.00 21.21 C ATOM 771 NH1 ARG A 52 3.355 -27.171 -15.595 1.00 61.40 N ATOM 772 NH2 ARG A 52 1.720 -28.792 -15.712 1.00 1.50 N ATOM 0 H ARG A 52 9.113 -28.936 -19.822 1.00 22.34 H new ATOM 0 HA ARG A 52 8.086 -28.938 -17.288 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.863 -28.105 -19.212 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.960 -29.649 -20.034 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.722 -29.493 -19.325 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.467 -30.594 -18.183 1.00 42.23 H new ATOM 0 HD2 ARG A 52 5.708 -28.750 -16.542 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.001 -27.627 -17.686 1.00 23.53 H new ATOM 0 HE ARG A 52 3.271 -29.919 -17.263 1.00 22.00 H new ATOM 0 HH11 ARG A 52 4.268 -26.817 -15.880 1.00 61.40 H new ATOM 0 HH12 ARG A 52 2.778 -26.632 -14.949 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.382 -29.679 -16.086 1.00 1.50 H new ATOM 0 HH22 ARG A 52 1.140 -28.256 -15.067 1.00 1.50 H new ATOM 786 N ALA A 53 7.904 -31.996 -18.531 1.00 30.50 N ATOM 787 CA ALA A 53 7.574 -33.378 -18.173 1.00 22.15 C ATOM 788 C ALA A 53 8.487 -33.918 -17.073 1.00 62.54 C ATOM 789 O ALA A 53 8.008 -34.477 -16.085 1.00 54.12 O ATOM 790 CB ALA A 53 7.628 -34.274 -19.405 1.00 32.44 C ATOM 0 H ALA A 53 8.188 -31.868 -19.502 1.00 30.50 H new ATOM 0 HA ALA A 53 6.558 -33.380 -17.779 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.380 -35.297 -19.122 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.911 -33.919 -20.145 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.631 -34.248 -19.830 1.00 32.44 H new ATOM 796 N SER A 54 9.793 -33.745 -17.243 1.00 73.43 N ATOM 797 CA SER A 54 10.767 -34.205 -16.257 1.00 14.52 C ATOM 798 C SER A 54 10.465 -33.590 -14.889 1.00 44.42 C ATOM 799 O SER A 54 10.414 -34.287 -13.864 1.00 24.13 O ATOM 800 CB SER A 54 12.183 -33.822 -16.708 1.00 35.32 C ATOM 801 OG SER A 54 12.426 -34.254 -18.038 1.00 32.13 O ATOM 0 H SER A 54 10.204 -33.288 -18.057 1.00 73.43 H new ATOM 0 HA SER A 54 10.702 -35.290 -16.173 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.309 -32.741 -16.644 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.916 -34.269 -16.037 1.00 35.32 H new ATOM 0 HG SER A 54 13.334 -33.998 -18.305 1.00 32.13 H new ATOM 807 N CYS A 55 10.236 -32.282 -14.900 1.00 64.42 N ATOM 808 CA CYS A 55 9.949 -31.527 -13.690 1.00 0.12 C ATOM 809 C CYS A 55 8.666 -32.026 -13.024 1.00 61.34 C ATOM 810 O CYS A 55 8.663 -32.344 -11.835 1.00 2.11 O ATOM 811 CB CYS A 55 9.836 -30.042 -14.034 1.00 24.25 C ATOM 812 SG CYS A 55 11.305 -29.377 -14.849 1.00 34.22 S ATOM 0 H CYS A 55 10.244 -31.717 -15.749 1.00 64.42 H new ATOM 0 HA CYS A 55 10.765 -31.671 -12.982 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.972 -29.892 -14.681 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.651 -29.478 -13.120 1.00 24.25 H new ATOM 0 HG CYS A 55 11.499 -28.151 -14.462 1.00 34.22 H new ATOM 818 N VAL A 56 7.590 -32.116 -13.805 1.00 30.54 N ATOM 819 CA VAL A 56 6.293 -32.558 -13.294 1.00 40.14 C ATOM 820 C VAL A 56 6.400 -33.951 -12.689 1.00 14.44 C ATOM 821 O VAL A 56 5.879 -34.212 -11.604 1.00 25.45 O ATOM 822 CB VAL A 56 5.215 -32.559 -14.405 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.901 -33.156 -13.902 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.994 -31.144 -14.926 1.00 22.04 C ATOM 0 H VAL A 56 7.592 -31.887 -14.799 1.00 30.54 H new ATOM 0 HA VAL A 56 5.992 -31.850 -12.521 1.00 40.14 H new ATOM 0 HB VAL A 56 5.573 -33.184 -15.223 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.164 -33.143 -14.705 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.068 -34.184 -13.580 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.532 -32.568 -13.062 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.234 -31.158 -15.707 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.663 -30.503 -14.109 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.927 -30.757 -15.335 1.00 22.04 H new ATOM 834 N GLU A 57 7.095 -34.830 -13.396 1.00 20.53 N ATOM 835 CA GLU A 57 7.289 -36.201 -12.950 1.00 63.13 C ATOM 836 C GLU A 57 8.005 -36.229 -11.601 1.00 50.11 C ATOM 837 O GLU A 57 7.574 -36.916 -10.672 1.00 23.30 O ATOM 838 CB GLU A 57 8.099 -36.968 -13.998 1.00 41.24 C ATOM 839 CG GLU A 57 8.303 -38.439 -13.675 1.00 22.23 C ATOM 840 CD GLU A 57 9.106 -39.148 -14.748 1.00 72.21 C ATOM 841 OE1 GLU A 57 8.504 -39.612 -15.739 1.00 62.23 O ATOM 842 OE2 GLU A 57 10.346 -39.218 -14.621 1.00 2.33 O ATOM 0 H GLU A 57 7.538 -34.615 -14.289 1.00 20.53 H new ATOM 0 HA GLU A 57 6.316 -36.677 -12.828 1.00 63.13 H new ATOM 0 HB2 GLU A 57 7.596 -36.886 -14.961 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.074 -36.493 -14.106 1.00 41.24 H new ATOM 0 HG2 GLU A 57 8.815 -38.533 -12.717 1.00 22.23 H new ATOM 0 HG3 GLU A 57 7.333 -38.925 -13.567 1.00 22.23 H new ATOM 849 N TYR A 58 9.089 -35.459 -11.494 1.00 31.40 N ATOM 850 CA TYR A 58 9.880 -35.427 -10.269 1.00 21.01 C ATOM 851 C TYR A 58 9.045 -34.881 -9.106 1.00 34.14 C ATOM 852 O TYR A 58 9.051 -35.441 -8.002 1.00 14.54 O ATOM 853 CB TYR A 58 11.149 -34.583 -10.463 1.00 21.12 C ATOM 854 CG TYR A 58 12.144 -34.728 -9.324 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.078 -35.762 -9.318 1.00 72.45 C ATOM 856 CD2 TYR A 58 12.141 -33.845 -8.253 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.975 -35.907 -8.277 1.00 61.43 C ATOM 858 CE2 TYR A 58 13.033 -33.988 -7.209 1.00 50.22 C ATOM 859 CZ TYR A 58 13.947 -35.017 -7.226 1.00 32.20 C ATOM 860 OH TYR A 58 14.829 -35.161 -6.180 1.00 3.54 O ATOM 0 H TYR A 58 9.436 -34.853 -12.238 1.00 31.40 H new ATOM 0 HA TYR A 58 10.182 -36.447 -10.030 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.631 -34.872 -11.397 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.869 -33.534 -10.561 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.101 -36.462 -10.140 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.429 -33.033 -8.236 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.694 -36.713 -8.287 1.00 61.43 H new ATOM 0 HE2 TYR A 58 13.014 -33.294 -6.381 1.00 50.22 H new ATOM 0 HH TYR A 58 14.676 -34.450 -5.523 1.00 3.54 H new ATOM 870 N VAL A 59 8.338 -33.778 -9.355 1.00 73.44 N ATOM 871 CA VAL A 59 7.417 -33.207 -8.371 1.00 43.10 C ATOM 872 C VAL A 59 6.388 -34.249 -7.923 1.00 65.21 C ATOM 873 O VAL A 59 6.126 -34.402 -6.726 1.00 73.20 O ATOM 874 CB VAL A 59 6.674 -31.966 -8.940 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.627 -31.450 -7.953 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.662 -30.857 -9.300 1.00 61.22 C ATOM 0 H VAL A 59 8.386 -33.261 -10.233 1.00 73.44 H new ATOM 0 HA VAL A 59 8.015 -32.895 -7.515 1.00 43.10 H new ATOM 0 HB VAL A 59 6.159 -32.276 -9.849 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.123 -30.582 -8.378 1.00 2.35 H new ATOM 0 HG12 VAL A 59 4.895 -32.234 -7.756 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.115 -31.166 -7.020 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.118 -29.999 -9.696 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.213 -30.557 -8.409 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.361 -31.222 -10.053 1.00 61.22 H new