USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 505 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 103 TYR OH : rot -6:sc= 0.159 USER MOD Set 1.2: A 124 SER OG : rot -19:sc= 0.102 USER MOD Set 2.1: A 93 THR OG1 : rot 180:sc= 0.574 USER MOD Set 2.2: A 106 GLN : amide:sc= 0.174 X(o=0.75,f=1.1) USER MOD Single : A 64 ASN : amide:sc= -2.95! K(o=-3!,f=-0.78) USER MOD Single : A 65 THR OG1 : rot 173:sc= -0.198 USER MOD Single : A 68 MET CE :methyl -138:sc= -0.241 (180deg=-0.993) USER MOD Single : A 70 ASN : amide:sc= -0.652! X(o=-0.65!,f=-0.95) USER MOD Single : A 74 HIS : no HD1:sc= -0.371 X(o=-0.37,f=-0.026) USER MOD Single : A 78 TYR OH : rot -158:sc= -1.44 USER MOD Single : A 79 LYS NZ :NH3+ 171:sc= 1.3 (180deg=1.1) USER MOD Single : A 82 SER OG : rot 180:sc= -0.183 USER MOD Single : A 83 GLN : amide:sc= -1.63 X(o=-1.6,f=-1.9) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.163 K(o=-0.16,f=-0.73) USER MOD Single : A 95 SER OG : rot 152:sc= -1.52! USER MOD Single : A 101 GLN : amide:sc= -1.72! K(o=-1.7!,f=-0.74) USER MOD Single : A 102 LYS NZ :NH3+ 177:sc= 1.22 (180deg=1.16) USER MOD Single : A 109 SER OG : rot 2:sc= 1.06 USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 THR OG1 : rot 72:sc= 0.43 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.901 2.710 11.372 1.00 3.40 N ATOM 280 CA ASN A 64 2.696 2.358 9.977 1.00 34.41 C ATOM 281 C ASN A 64 1.304 2.756 9.499 1.00 51.53 C ATOM 282 O ASN A 64 0.294 2.610 10.202 1.00 65.15 O ATOM 283 CB ASN A 64 2.988 0.869 9.741 1.00 35.11 C ATOM 284 CG ASN A 64 2.364 -0.043 10.776 1.00 22.51 C ATOM 285 OD1 ASN A 64 2.892 -0.210 11.874 1.00 0.13 O ATOM 286 ND2 ASN A 64 1.268 -0.671 10.412 1.00 21.42 N ATOM 0 HA ASN A 64 3.406 2.927 9.376 1.00 34.41 H new ATOM 0 HB2 ASN A 64 2.622 0.588 8.753 1.00 35.11 H new ATOM 0 HB3 ASN A 64 4.067 0.715 9.737 1.00 35.11 H new ATOM 0 HD21 ASN A 64 0.821 -1.328 11.051 1.00 21.42 H new ATOM 0 HD22 ASN A 64 0.865 -0.501 9.491 1.00 21.42 H new ATOM 293 N THR A 65 1.283 3.268 8.282 1.00 44.12 N ATOM 294 CA THR A 65 0.118 3.901 7.692 1.00 50.31 C ATOM 295 C THR A 65 -1.073 2.954 7.542 1.00 64.45 C ATOM 296 O THR A 65 -2.213 3.404 7.460 1.00 53.01 O ATOM 297 CB THR A 65 0.504 4.447 6.316 1.00 24.14 C ATOM 298 OG1 THR A 65 1.199 3.422 5.601 1.00 61.34 O ATOM 299 CG2 THR A 65 1.398 5.673 6.443 1.00 45.52 C ATOM 0 H THR A 65 2.093 3.255 7.663 1.00 44.12 H new ATOM 0 HA THR A 65 -0.197 4.698 8.366 1.00 50.31 H new ATOM 0 HB THR A 65 -0.400 4.743 5.784 1.00 24.14 H new ATOM 0 HG1 THR A 65 1.356 3.715 4.679 1.00 61.34 H new ATOM 0 HG21 THR A 65 1.656 6.039 5.449 1.00 45.52 H new ATOM 0 HG22 THR A 65 0.870 6.453 6.991 1.00 45.52 H new ATOM 0 HG23 THR A 65 2.308 5.405 6.979 1.00 45.52 H new ATOM 307 N VAL A 66 -0.816 1.650 7.514 1.00 61.24 N ATOM 308 CA VAL A 66 -1.888 0.679 7.302 1.00 45.31 C ATOM 309 C VAL A 66 -2.843 0.672 8.497 1.00 53.42 C ATOM 310 O VAL A 66 -4.043 0.454 8.347 1.00 74.02 O ATOM 311 CB VAL A 66 -1.343 -0.750 7.028 1.00 24.12 C ATOM 312 CG1 VAL A 66 -0.041 -0.688 6.240 1.00 73.45 C ATOM 313 CG2 VAL A 66 -1.174 -1.563 8.307 1.00 74.13 C ATOM 0 H VAL A 66 0.112 1.243 7.634 1.00 61.24 H new ATOM 0 HA VAL A 66 -2.434 0.988 6.411 1.00 45.31 H new ATOM 0 HB VAL A 66 -2.088 -1.268 6.425 1.00 24.12 H new ATOM 0 HG11 VAL A 66 0.323 -1.699 6.059 1.00 73.45 H new ATOM 0 HG12 VAL A 66 -0.216 -0.189 5.287 1.00 73.45 H new ATOM 0 HG13 VAL A 66 0.703 -0.131 6.810 1.00 73.45 H new ATOM 0 HG21 VAL A 66 -0.791 -2.553 8.061 1.00 74.13 H new ATOM 0 HG22 VAL A 66 -0.472 -1.057 8.970 1.00 74.13 H new ATOM 0 HG23 VAL A 66 -2.138 -1.661 8.806 1.00 74.13 H new ATOM 323 N ALA A 67 -2.306 0.947 9.680 1.00 73.43 N ATOM 324 CA ALA A 67 -3.128 1.063 10.871 1.00 31.03 C ATOM 325 C ALA A 67 -3.866 2.390 10.837 1.00 43.43 C ATOM 326 O ALA A 67 -5.049 2.472 11.170 1.00 44.54 O ATOM 327 CB ALA A 67 -2.277 0.951 12.124 1.00 61.04 C ATOM 0 H ALA A 67 -1.309 1.093 9.836 1.00 73.43 H new ATOM 0 HA ALA A 67 -3.852 0.249 10.891 1.00 31.03 H new ATOM 0 HB1 ALA A 67 -2.913 1.041 13.005 1.00 61.04 H new ATOM 0 HB2 ALA A 67 -1.774 -0.016 12.137 1.00 61.04 H new ATOM 0 HB3 ALA A 67 -1.533 1.748 12.131 1.00 61.04 H new ATOM 333 N MET A 68 -3.149 3.420 10.397 1.00 43.40 N ATOM 334 CA MET A 68 -3.720 4.754 10.229 1.00 33.21 C ATOM 335 C MET A 68 -4.929 4.715 9.294 1.00 11.31 C ATOM 336 O MET A 68 -5.967 5.313 9.577 1.00 22.52 O ATOM 337 CB MET A 68 -2.667 5.702 9.659 1.00 52.25 C ATOM 338 CG MET A 68 -1.426 5.847 10.525 1.00 43.25 C ATOM 339 SD MET A 68 -1.716 6.819 12.015 1.00 74.23 S ATOM 340 CE MET A 68 -2.129 8.402 11.288 1.00 72.21 C ATOM 0 H MET A 68 -2.162 3.355 10.148 1.00 43.40 H new ATOM 0 HA MET A 68 -4.045 5.111 11.206 1.00 33.21 H new ATOM 0 HB2 MET A 68 -2.369 5.346 8.673 1.00 52.25 H new ATOM 0 HB3 MET A 68 -3.116 6.685 9.520 1.00 52.25 H new ATOM 0 HG2 MET A 68 -1.069 4.857 10.808 1.00 43.25 H new ATOM 0 HG3 MET A 68 -0.635 6.316 9.940 1.00 43.25 H new ATOM 0 HE1 MET A 68 -1.642 9.199 11.850 1.00 72.21 H new ATOM 0 HE2 MET A 68 -1.788 8.427 10.253 1.00 72.21 H new ATOM 0 HE3 MET A 68 -3.209 8.545 11.317 1.00 72.21 H new ATOM 350 N LEU A 69 -4.783 4.007 8.176 1.00 4.41 N ATOM 351 CA LEU A 69 -5.855 3.877 7.196 1.00 25.14 C ATOM 352 C LEU A 69 -7.083 3.200 7.794 1.00 32.51 C ATOM 353 O LEU A 69 -8.215 3.572 7.480 1.00 40.40 O ATOM 354 CB LEU A 69 -5.372 3.084 5.984 1.00 21.24 C ATOM 355 CG LEU A 69 -5.504 3.807 4.647 1.00 31.21 C ATOM 356 CD1 LEU A 69 -5.054 2.915 3.506 1.00 40.53 C ATOM 357 CD2 LEU A 69 -6.934 4.274 4.421 1.00 73.14 C ATOM 0 H LEU A 69 -3.926 3.512 7.927 1.00 4.41 H new ATOM 0 HA LEU A 69 -6.138 4.883 6.885 1.00 25.14 H new ATOM 0 HB2 LEU A 69 -4.325 2.819 6.135 1.00 21.24 H new ATOM 0 HB3 LEU A 69 -5.933 2.151 5.932 1.00 21.24 H new ATOM 0 HG LEU A 69 -4.857 4.684 4.676 1.00 31.21 H new ATOM 0 HD11 LEU A 69 -5.157 3.451 2.563 1.00 40.53 H new ATOM 0 HD12 LEU A 69 -4.011 2.635 3.653 1.00 40.53 H new ATOM 0 HD13 LEU A 69 -5.671 2.016 3.482 1.00 40.53 H new ATOM 0 HD21 LEU A 69 -7.002 4.786 3.461 1.00 73.14 H new ATOM 0 HD22 LEU A 69 -7.602 3.413 4.421 1.00 73.14 H new ATOM 0 HD23 LEU A 69 -7.224 4.958 5.219 1.00 73.14 H new ATOM 369 N ASN A 70 -6.857 2.226 8.672 1.00 31.53 N ATOM 370 CA ASN A 70 -7.956 1.479 9.287 1.00 52.54 C ATOM 371 C ASN A 70 -8.781 2.387 10.184 1.00 53.35 C ATOM 372 O ASN A 70 -9.965 2.142 10.415 1.00 14.31 O ATOM 373 CB ASN A 70 -7.429 0.287 10.094 1.00 15.41 C ATOM 374 CG ASN A 70 -7.329 -0.987 9.273 1.00 63.43 C ATOM 375 OD1 ASN A 70 -8.283 -1.759 9.191 1.00 50.24 O ATOM 376 ND2 ASN A 70 -6.176 -1.220 8.667 1.00 20.44 N ATOM 0 H ASN A 70 -5.927 1.935 8.974 1.00 31.53 H new ATOM 0 HA ASN A 70 -8.590 1.099 8.486 1.00 52.54 H new ATOM 0 HB2 ASN A 70 -6.446 0.533 10.495 1.00 15.41 H new ATOM 0 HB3 ASN A 70 -8.086 0.113 10.946 1.00 15.41 H new ATOM 0 HD21 ASN A 70 -6.055 -2.064 8.108 1.00 20.44 H new ATOM 0 HD22 ASN A 70 -5.408 -0.555 8.759 1.00 20.44 H new ATOM 383 N GLU A 71 -8.144 3.438 10.675 1.00 21.24 N ATOM 384 CA GLU A 71 -8.799 4.415 11.529 1.00 74.52 C ATOM 385 C GLU A 71 -9.583 5.429 10.699 1.00 71.32 C ATOM 386 O GLU A 71 -10.561 6.009 11.172 1.00 2.12 O ATOM 387 CB GLU A 71 -7.748 5.134 12.372 1.00 73.13 C ATOM 388 CG GLU A 71 -6.975 4.201 13.286 1.00 21.21 C ATOM 389 CD GLU A 71 -7.706 3.914 14.581 1.00 12.33 C ATOM 390 OE1 GLU A 71 -8.779 3.280 14.542 1.00 35.32 O ATOM 391 OE2 GLU A 71 -7.210 4.323 15.651 1.00 11.22 O ATOM 0 H GLU A 71 -7.160 3.637 10.493 1.00 21.24 H new ATOM 0 HA GLU A 71 -9.502 3.895 12.180 1.00 74.52 H new ATOM 0 HB2 GLU A 71 -7.049 5.646 11.711 1.00 73.13 H new ATOM 0 HB3 GLU A 71 -8.236 5.900 12.974 1.00 73.13 H new ATOM 0 HG2 GLU A 71 -6.786 3.263 12.765 1.00 21.21 H new ATOM 0 HG3 GLU A 71 -6.004 4.642 13.512 1.00 21.21 H new ATOM 398 N LEU A 72 -9.153 5.636 9.463 1.00 61.00 N ATOM 399 CA LEU A 72 -9.772 6.636 8.603 1.00 12.13 C ATOM 400 C LEU A 72 -10.928 6.060 7.794 1.00 54.24 C ATOM 401 O LEU A 72 -12.056 6.545 7.881 1.00 71.51 O ATOM 402 CB LEU A 72 -8.740 7.247 7.654 1.00 62.13 C ATOM 403 CG LEU A 72 -7.654 8.092 8.324 1.00 21.40 C ATOM 404 CD1 LEU A 72 -6.752 8.719 7.275 1.00 35.24 C ATOM 405 CD2 LEU A 72 -8.275 9.169 9.204 1.00 61.13 C ATOM 0 H LEU A 72 -8.380 5.127 9.033 1.00 61.00 H new ATOM 0 HA LEU A 72 -10.170 7.411 9.258 1.00 12.13 H new ATOM 0 HB2 LEU A 72 -8.259 6.441 7.099 1.00 62.13 H new ATOM 0 HB3 LEU A 72 -9.263 7.868 6.926 1.00 62.13 H new ATOM 0 HG LEU A 72 -7.052 7.440 8.957 1.00 21.40 H new ATOM 0 HD11 LEU A 72 -5.984 9.317 7.766 1.00 35.24 H new ATOM 0 HD12 LEU A 72 -6.279 7.934 6.686 1.00 35.24 H new ATOM 0 HD13 LEU A 72 -7.345 9.357 6.620 1.00 35.24 H new ATOM 0 HD21 LEU A 72 -7.485 9.758 9.670 1.00 61.13 H new ATOM 0 HD22 LEU A 72 -8.901 9.820 8.595 1.00 61.13 H new ATOM 0 HD23 LEU A 72 -8.883 8.701 9.978 1.00 61.13 H new ATOM 417 N ARG A 73 -10.650 5.036 7.001 1.00 1.22 N ATOM 418 CA ARG A 73 -11.651 4.493 6.088 1.00 12.13 C ATOM 419 C ARG A 73 -11.674 2.974 6.119 1.00 30.31 C ATOM 420 O ARG A 73 -10.779 2.336 6.670 1.00 45.20 O ATOM 421 CB ARG A 73 -11.388 4.975 4.656 1.00 73.51 C ATOM 422 CG ARG A 73 -11.589 6.473 4.449 1.00 63.00 C ATOM 423 CD ARG A 73 -13.061 6.860 4.419 1.00 20.31 C ATOM 424 NE ARG A 73 -13.723 6.602 5.692 1.00 74.42 N ATOM 425 CZ ARG A 73 -15.036 6.414 5.825 1.00 44.35 C ATOM 426 NH1 ARG A 73 -15.836 6.525 4.769 1.00 5.33 N ATOM 427 NH2 ARG A 73 -15.554 6.129 7.014 1.00 21.42 N ATOM 0 H ARG A 73 -9.746 4.565 6.969 1.00 1.22 H new ATOM 0 HA ARG A 73 -12.624 4.855 6.420 1.00 12.13 H new ATOM 0 HB2 ARG A 73 -10.366 4.716 4.380 1.00 73.51 H new ATOM 0 HB3 ARG A 73 -12.048 4.435 3.977 1.00 73.51 H new ATOM 0 HG2 ARG A 73 -11.089 7.018 5.249 1.00 63.00 H new ATOM 0 HG3 ARG A 73 -11.117 6.775 3.514 1.00 63.00 H new ATOM 0 HD2 ARG A 73 -13.152 7.918 4.172 1.00 20.31 H new ATOM 0 HD3 ARG A 73 -13.566 6.303 3.629 1.00 20.31 H new ATOM 0 HE ARG A 73 -13.146 6.563 6.532 1.00 74.42 H new ATOM 0 HH11 ARG A 73 -15.445 6.754 3.855 1.00 5.33 H new ATOM 0 HH12 ARG A 73 -16.840 6.381 4.873 1.00 5.33 H new ATOM 0 HH21 ARG A 73 -14.947 6.053 7.830 1.00 21.42 H new ATOM 0 HH22 ARG A 73 -16.559 5.986 7.111 1.00 21.42 H new ATOM 441 N HIS A 74 -12.707 2.408 5.522 1.00 62.35 N ATOM 442 CA HIS A 74 -12.841 0.965 5.423 1.00 24.15 C ATOM 443 C HIS A 74 -12.789 0.534 3.964 1.00 75.55 C ATOM 444 O HIS A 74 -12.855 1.370 3.061 1.00 61.14 O ATOM 445 CB HIS A 74 -14.142 0.484 6.083 1.00 63.31 C ATOM 446 CG HIS A 74 -15.381 1.198 5.621 1.00 43.44 C ATOM 447 ND1 HIS A 74 -16.331 1.706 6.479 1.00 44.44 N ATOM 448 CD2 HIS A 74 -15.827 1.470 4.368 1.00 22.44 C ATOM 449 CE1 HIS A 74 -17.299 2.260 5.740 1.00 13.11 C ATOM 450 NE2 HIS A 74 -17.041 2.141 4.449 1.00 40.12 N ATOM 0 H HIS A 74 -13.472 2.930 5.095 1.00 62.35 H new ATOM 0 HA HIS A 74 -12.008 0.506 5.956 1.00 24.15 H new ATOM 0 HB2 HIS A 74 -14.260 -0.582 5.889 1.00 63.31 H new ATOM 0 HB3 HIS A 74 -14.051 0.603 7.163 1.00 63.31 H new ATOM 0 HD2 HIS A 74 -15.318 1.206 3.452 1.00 22.44 H new ATOM 0 HE1 HIS A 74 -18.177 2.742 6.145 1.00 13.11 H new ATOM 0 HE2 HIS A 74 -17.614 2.473 3.673 1.00 40.12 H new ATOM 458 N GLY A 75 -12.684 -0.763 3.737 1.00 75.42 N ATOM 459 CA GLY A 75 -12.559 -1.265 2.387 1.00 20.24 C ATOM 460 C GLY A 75 -11.179 -1.019 1.818 1.00 30.42 C ATOM 461 O GLY A 75 -10.997 -0.997 0.605 1.00 2.42 O ATOM 0 H GLY A 75 -12.683 -1.479 4.464 1.00 75.42 H new ATOM 0 HA2 GLY A 75 -12.770 -2.334 2.376 1.00 20.24 H new ATOM 0 HA3 GLY A 75 -13.304 -0.786 1.751 1.00 20.24 H new ATOM 465 N LEU A 76 -10.206 -0.828 2.705 1.00 22.02 N ATOM 466 CA LEU A 76 -8.824 -0.608 2.299 1.00 32.54 C ATOM 467 C LEU A 76 -8.185 -1.926 1.884 1.00 72.41 C ATOM 468 O LEU A 76 -7.467 -2.566 2.654 1.00 32.30 O ATOM 469 CB LEU A 76 -8.001 0.065 3.412 1.00 13.33 C ATOM 470 CG LEU A 76 -8.000 -0.631 4.785 1.00 13.33 C ATOM 471 CD1 LEU A 76 -6.830 -0.138 5.616 1.00 64.14 C ATOM 472 CD2 LEU A 76 -9.299 -0.379 5.534 1.00 61.24 C ATOM 0 H LEU A 76 -10.352 -0.822 3.714 1.00 22.02 H new ATOM 0 HA LEU A 76 -8.831 0.070 1.446 1.00 32.54 H new ATOM 0 HB2 LEU A 76 -6.969 0.147 3.071 1.00 13.33 H new ATOM 0 HB3 LEU A 76 -8.374 1.080 3.545 1.00 13.33 H new ATOM 0 HG LEU A 76 -7.905 -1.704 4.616 1.00 13.33 H new ATOM 0 HD11 LEU A 76 -6.837 -0.636 6.586 1.00 64.14 H new ATOM 0 HD12 LEU A 76 -5.897 -0.363 5.100 1.00 64.14 H new ATOM 0 HD13 LEU A 76 -6.915 0.939 5.760 1.00 64.14 H new ATOM 0 HD21 LEU A 76 -9.266 -0.884 6.499 1.00 61.24 H new ATOM 0 HD22 LEU A 76 -9.428 0.692 5.689 1.00 61.24 H new ATOM 0 HD23 LEU A 76 -10.136 -0.764 4.951 1.00 61.24 H new ATOM 484 N ILE A 77 -8.483 -2.341 0.667 1.00 44.53 N ATOM 485 CA ILE A 77 -8.017 -3.614 0.158 1.00 62.23 C ATOM 486 C ILE A 77 -6.596 -3.498 -0.367 1.00 23.13 C ATOM 487 O ILE A 77 -6.363 -2.898 -1.418 1.00 64.43 O ATOM 488 CB ILE A 77 -8.925 -4.109 -0.982 1.00 72.40 C ATOM 489 CG1 ILE A 77 -10.392 -3.984 -0.581 1.00 0.22 C ATOM 490 CG2 ILE A 77 -8.599 -5.552 -1.332 1.00 42.31 C ATOM 491 CD1 ILE A 77 -11.278 -3.492 -1.703 1.00 34.33 C ATOM 0 H ILE A 77 -9.051 -1.808 0.008 1.00 44.53 H new ATOM 0 HA ILE A 77 -8.043 -4.326 0.983 1.00 62.23 H new ATOM 0 HB ILE A 77 -8.747 -3.489 -1.861 1.00 72.40 H new ATOM 0 HG12 ILE A 77 -10.753 -4.955 -0.241 1.00 0.22 H new ATOM 0 HG13 ILE A 77 -10.474 -3.300 0.264 1.00 0.22 H new ATOM 0 HG21 ILE A 77 -9.250 -5.886 -2.140 1.00 42.31 H new ATOM 0 HG22 ILE A 77 -7.559 -5.623 -1.651 1.00 42.31 H new ATOM 0 HG23 ILE A 77 -8.754 -6.183 -0.457 1.00 42.31 H new ATOM 0 HD11 ILE A 77 -12.308 -3.426 -1.351 1.00 34.33 H new ATOM 0 HD12 ILE A 77 -10.941 -2.507 -2.027 1.00 34.33 H new ATOM 0 HD13 ILE A 77 -11.225 -4.188 -2.540 1.00 34.33 H new ATOM 503 N TYR A 78 -5.649 -4.045 0.378 1.00 11.24 N ATOM 504 CA TYR A 78 -4.274 -4.105 -0.080 1.00 5.53 C ATOM 505 C TYR A 78 -4.084 -5.330 -0.951 1.00 45.42 C ATOM 506 O TYR A 78 -4.119 -6.461 -0.469 1.00 54.23 O ATOM 507 CB TYR A 78 -3.294 -4.144 1.092 1.00 42.14 C ATOM 508 CG TYR A 78 -3.391 -2.957 2.010 1.00 34.32 C ATOM 509 CD1 TYR A 78 -2.737 -1.772 1.710 1.00 63.22 C ATOM 510 CD2 TYR A 78 -4.121 -3.028 3.186 1.00 11.33 C ATOM 511 CE1 TYR A 78 -2.804 -0.687 2.562 1.00 60.03 C ATOM 512 CE2 TYR A 78 -4.200 -1.949 4.040 1.00 73.40 C ATOM 513 CZ TYR A 78 -3.542 -0.781 3.724 1.00 50.31 C ATOM 514 OH TYR A 78 -3.611 0.290 4.581 1.00 55.43 O ATOM 0 H TYR A 78 -5.808 -4.452 1.300 1.00 11.24 H new ATOM 0 HA TYR A 78 -4.068 -3.204 -0.657 1.00 5.53 H new ATOM 0 HB2 TYR A 78 -3.470 -5.052 1.669 1.00 42.14 H new ATOM 0 HB3 TYR A 78 -2.278 -4.206 0.701 1.00 42.14 H new ATOM 0 HD1 TYR A 78 -2.166 -1.696 0.796 1.00 63.22 H new ATOM 0 HD2 TYR A 78 -4.636 -3.943 3.437 1.00 11.33 H new ATOM 0 HE1 TYR A 78 -2.283 0.228 2.321 1.00 60.03 H new ATOM 0 HE2 TYR A 78 -4.775 -2.019 4.952 1.00 73.40 H new ATOM 0 HH TYR A 78 -3.857 -0.023 5.476 1.00 55.43 H new ATOM 524 N LYS A 79 -3.900 -5.097 -2.232 1.00 4.12 N ATOM 525 CA LYS A 79 -3.769 -6.177 -3.189 1.00 61.12 C ATOM 526 C LYS A 79 -2.426 -6.077 -3.904 1.00 4.34 C ATOM 527 O LYS A 79 -2.080 -5.034 -4.464 1.00 62.40 O ATOM 528 CB LYS A 79 -4.943 -6.149 -4.188 1.00 74.21 C ATOM 529 CG LYS A 79 -5.057 -4.845 -4.965 1.00 53.13 C ATOM 530 CD LYS A 79 -6.319 -4.770 -5.817 1.00 54.23 C ATOM 531 CE LYS A 79 -7.575 -4.630 -4.970 1.00 64.23 C ATOM 532 NZ LYS A 79 -8.786 -4.381 -5.804 1.00 0.14 N ATOM 0 H LYS A 79 -3.837 -4.163 -2.638 1.00 4.12 H new ATOM 0 HA LYS A 79 -3.802 -7.131 -2.664 1.00 61.12 H new ATOM 0 HB2 LYS A 79 -4.828 -6.972 -4.893 1.00 74.21 H new ATOM 0 HB3 LYS A 79 -5.873 -6.321 -3.646 1.00 74.21 H new ATOM 0 HG2 LYS A 79 -5.047 -4.009 -4.265 1.00 53.13 H new ATOM 0 HG3 LYS A 79 -4.184 -4.733 -5.608 1.00 53.13 H new ATOM 0 HD2 LYS A 79 -6.246 -3.922 -6.498 1.00 54.23 H new ATOM 0 HD3 LYS A 79 -6.395 -5.667 -6.431 1.00 54.23 H new ATOM 0 HE2 LYS A 79 -7.719 -5.537 -4.383 1.00 64.23 H new ATOM 0 HE3 LYS A 79 -7.446 -3.810 -4.264 1.00 64.23 H new ATOM 0 HZ1 LYS A 79 -9.636 -4.443 -5.209 1.00 0.14 H new ATOM 0 HZ2 LYS A 79 -8.728 -3.432 -6.226 1.00 0.14 H new ATOM 0 HZ3 LYS A 79 -8.840 -5.093 -6.560 1.00 0.14 H new ATOM 546 N LEU A 80 -1.653 -7.149 -3.845 1.00 54.52 N ATOM 547 CA LEU A 80 -0.370 -7.199 -4.525 1.00 60.30 C ATOM 548 C LEU A 80 -0.614 -7.349 -6.014 1.00 34.50 C ATOM 549 O LEU A 80 -1.118 -8.382 -6.463 1.00 24.33 O ATOM 550 CB LEU A 80 0.467 -8.371 -4.005 1.00 51.33 C ATOM 551 CG LEU A 80 1.886 -8.467 -4.573 1.00 21.54 C ATOM 552 CD1 LEU A 80 2.728 -7.283 -4.125 1.00 44.43 C ATOM 553 CD2 LEU A 80 2.541 -9.774 -4.155 1.00 43.12 C ATOM 0 H LEU A 80 -1.893 -7.998 -3.332 1.00 54.52 H new ATOM 0 HA LEU A 80 0.181 -6.279 -4.332 1.00 60.30 H new ATOM 0 HB2 LEU A 80 0.533 -8.295 -2.920 1.00 51.33 H new ATOM 0 HB3 LEU A 80 -0.059 -9.299 -4.229 1.00 51.33 H new ATOM 0 HG LEU A 80 1.819 -8.446 -5.661 1.00 21.54 H new ATOM 0 HD11 LEU A 80 3.732 -7.372 -4.540 1.00 44.43 H new ATOM 0 HD12 LEU A 80 2.271 -6.358 -4.476 1.00 44.43 H new ATOM 0 HD13 LEU A 80 2.786 -7.269 -3.037 1.00 44.43 H new ATOM 0 HD21 LEU A 80 3.549 -9.824 -4.568 1.00 43.12 H new ATOM 0 HD22 LEU A 80 2.592 -9.824 -3.067 1.00 43.12 H new ATOM 0 HD23 LEU A 80 1.953 -10.612 -4.530 1.00 43.12 H new ATOM 565 N GLU A 81 -0.295 -6.319 -6.781 1.00 41.41 N ATOM 566 CA GLU A 81 -0.579 -6.354 -8.204 1.00 5.42 C ATOM 567 C GLU A 81 0.612 -6.864 -9.003 1.00 62.45 C ATOM 568 O GLU A 81 0.442 -7.461 -10.069 1.00 1.00 O ATOM 569 CB GLU A 81 -1.035 -4.988 -8.729 1.00 34.41 C ATOM 570 CG GLU A 81 -0.137 -3.826 -8.354 1.00 52.53 C ATOM 571 CD GLU A 81 -0.459 -2.582 -9.159 1.00 62.42 C ATOM 572 OE1 GLU A 81 -1.519 -1.960 -8.918 1.00 42.22 O ATOM 573 OE2 GLU A 81 0.339 -2.233 -10.053 1.00 1.52 O ATOM 0 H GLU A 81 0.152 -5.464 -6.450 1.00 41.41 H new ATOM 0 HA GLU A 81 -1.402 -7.056 -8.341 1.00 5.42 H new ATOM 0 HB2 GLU A 81 -1.105 -5.038 -9.816 1.00 34.41 H new ATOM 0 HB3 GLU A 81 -2.039 -4.788 -8.354 1.00 34.41 H new ATOM 0 HG2 GLU A 81 -0.247 -3.610 -7.291 1.00 52.53 H new ATOM 0 HG3 GLU A 81 0.904 -4.104 -8.516 1.00 52.53 H new ATOM 580 N SER A 82 1.813 -6.631 -8.491 1.00 11.11 N ATOM 581 CA SER A 82 3.033 -7.080 -9.153 1.00 0.41 C ATOM 582 C SER A 82 4.173 -7.209 -8.146 1.00 34.00 C ATOM 583 O SER A 82 4.188 -6.521 -7.122 1.00 64.41 O ATOM 584 CB SER A 82 3.430 -6.097 -10.260 1.00 23.15 C ATOM 585 OG SER A 82 2.391 -5.947 -11.219 1.00 71.52 O ATOM 0 H SER A 82 1.970 -6.132 -7.616 1.00 11.11 H new ATOM 0 HA SER A 82 2.841 -8.058 -9.595 1.00 0.41 H new ATOM 0 HB2 SER A 82 3.664 -5.127 -9.821 1.00 23.15 H new ATOM 0 HB3 SER A 82 4.335 -6.450 -10.754 1.00 23.15 H new ATOM 0 HG SER A 82 2.673 -5.313 -11.911 1.00 71.52 H new ATOM 591 N GLN A 83 5.109 -8.100 -8.432 1.00 74.22 N ATOM 592 CA GLN A 83 6.278 -8.281 -7.590 1.00 23.22 C ATOM 593 C GLN A 83 7.450 -8.779 -8.430 1.00 11.43 C ATOM 594 O GLN A 83 7.389 -9.864 -9.010 1.00 54.34 O ATOM 595 CB GLN A 83 5.961 -9.265 -6.455 1.00 3.15 C ATOM 596 CG GLN A 83 7.040 -9.360 -5.383 1.00 5.33 C ATOM 597 CD GLN A 83 8.204 -10.253 -5.768 1.00 13.32 C ATOM 598 OE1 GLN A 83 8.040 -11.234 -6.486 1.00 63.12 O ATOM 599 NE2 GLN A 83 9.390 -9.916 -5.289 1.00 12.50 N ATOM 0 H GLN A 83 5.080 -8.713 -9.247 1.00 74.22 H new ATOM 0 HA GLN A 83 6.554 -7.325 -7.146 1.00 23.22 H new ATOM 0 HB2 GLN A 83 5.024 -8.968 -5.984 1.00 3.15 H new ATOM 0 HB3 GLN A 83 5.803 -10.255 -6.883 1.00 3.15 H new ATOM 0 HG2 GLN A 83 7.416 -8.360 -5.169 1.00 5.33 H new ATOM 0 HG3 GLN A 83 6.593 -9.736 -4.463 1.00 5.33 H new ATOM 0 HE21 GLN A 83 9.485 -9.092 -4.695 1.00 12.50 H new ATOM 0 HE22 GLN A 83 10.210 -10.480 -5.514 1.00 12.50 H new ATOM 608 N THR A 84 8.503 -7.974 -8.500 1.00 72.31 N ATOM 609 CA THR A 84 9.702 -8.315 -9.256 1.00 40.20 C ATOM 610 C THR A 84 10.919 -7.615 -8.660 1.00 20.40 C ATOM 611 O THR A 84 10.780 -6.693 -7.860 1.00 33.54 O ATOM 612 CB THR A 84 9.568 -7.924 -10.747 1.00 20.51 C ATOM 613 OG1 THR A 84 8.883 -6.671 -10.871 1.00 63.31 O ATOM 614 CG2 THR A 84 8.833 -8.994 -11.542 1.00 40.01 C ATOM 0 H THR A 84 8.550 -7.067 -8.035 1.00 72.31 H new ATOM 0 HA THR A 84 9.829 -9.396 -9.194 1.00 40.20 H new ATOM 0 HB THR A 84 10.574 -7.830 -11.156 1.00 20.51 H new ATOM 0 HG1 THR A 84 8.806 -6.433 -11.818 1.00 63.31 H new ATOM 0 HG21 THR A 84 8.758 -8.685 -12.585 1.00 40.01 H new ATOM 0 HG22 THR A 84 9.381 -9.934 -11.481 1.00 40.01 H new ATOM 0 HG23 THR A 84 7.833 -9.130 -11.131 1.00 40.01 H new ATOM 622 N GLY A 85 12.107 -8.061 -9.031 1.00 41.42 N ATOM 623 CA GLY A 85 13.319 -7.429 -8.553 1.00 41.32 C ATOM 624 C GLY A 85 14.374 -8.440 -8.159 1.00 61.55 C ATOM 625 O GLY A 85 14.189 -9.640 -8.374 1.00 31.22 O ATOM 0 H GLY A 85 12.255 -8.852 -9.657 1.00 41.42 H new ATOM 0 HA2 GLY A 85 13.717 -6.776 -9.330 1.00 41.32 H new ATOM 0 HA3 GLY A 85 13.084 -6.799 -7.695 1.00 41.32 H new ATOM 629 N PRO A 86 15.499 -7.984 -7.583 1.00 71.34 N ATOM 630 CA PRO A 86 16.570 -8.866 -7.111 1.00 43.51 C ATOM 631 C PRO A 86 16.156 -9.621 -5.851 1.00 44.10 C ATOM 632 O PRO A 86 15.091 -9.370 -5.296 1.00 43.52 O ATOM 633 CB PRO A 86 17.715 -7.895 -6.812 1.00 33.20 C ATOM 634 CG PRO A 86 17.036 -6.618 -6.473 1.00 13.23 C ATOM 635 CD PRO A 86 15.814 -6.564 -7.347 1.00 44.50 C ATOM 0 HA PRO A 86 16.834 -9.636 -7.836 1.00 43.51 H new ATOM 0 HB2 PRO A 86 18.331 -8.249 -5.986 1.00 33.20 H new ATOM 0 HB3 PRO A 86 18.373 -7.779 -7.673 1.00 33.20 H new ATOM 0 HG2 PRO A 86 16.765 -6.587 -5.418 1.00 13.23 H new ATOM 0 HG3 PRO A 86 17.689 -5.765 -6.660 1.00 13.23 H new ATOM 0 HD2 PRO A 86 14.991 -6.046 -6.855 1.00 44.50 H new ATOM 0 HD3 PRO A 86 16.010 -6.036 -8.280 1.00 44.50 H new ATOM 643 N VAL A 87 16.986 -10.544 -5.395 1.00 12.52 N ATOM 644 CA VAL A 87 16.658 -11.307 -4.203 1.00 15.35 C ATOM 645 C VAL A 87 17.132 -10.575 -2.949 1.00 71.10 C ATOM 646 O VAL A 87 16.545 -10.722 -1.877 1.00 73.11 O ATOM 647 CB VAL A 87 17.243 -12.741 -4.246 1.00 45.32 C ATOM 648 CG1 VAL A 87 18.761 -12.730 -4.159 1.00 42.13 C ATOM 649 CG2 VAL A 87 16.645 -13.597 -3.140 1.00 5.34 C ATOM 0 H VAL A 87 17.880 -10.781 -5.825 1.00 12.52 H new ATOM 0 HA VAL A 87 15.573 -11.401 -4.171 1.00 15.35 H new ATOM 0 HB VAL A 87 16.974 -13.179 -5.207 1.00 45.32 H new ATOM 0 HG11 VAL A 87 19.135 -13.753 -4.192 1.00 42.13 H new ATOM 0 HG12 VAL A 87 19.169 -12.167 -4.998 1.00 42.13 H new ATOM 0 HG13 VAL A 87 19.068 -12.262 -3.224 1.00 42.13 H new ATOM 0 HG21 VAL A 87 17.069 -14.600 -3.187 1.00 5.34 H new ATOM 0 HG22 VAL A 87 16.873 -13.152 -2.172 1.00 5.34 H new ATOM 0 HG23 VAL A 87 15.564 -13.653 -3.268 1.00 5.34 H new ATOM 659 N HIS A 88 18.176 -9.760 -3.089 1.00 41.22 N ATOM 660 CA HIS A 88 18.701 -9.006 -1.954 1.00 22.42 C ATOM 661 C HIS A 88 17.748 -7.873 -1.581 1.00 24.51 C ATOM 662 O HIS A 88 17.695 -7.446 -0.429 1.00 64.12 O ATOM 663 CB HIS A 88 20.112 -8.459 -2.243 1.00 63.24 C ATOM 664 CG HIS A 88 20.173 -7.328 -3.233 1.00 44.55 C ATOM 665 ND1 HIS A 88 20.379 -7.495 -4.582 1.00 44.53 N ATOM 666 CD2 HIS A 88 20.075 -5.988 -3.035 1.00 74.22 C ATOM 667 CE1 HIS A 88 20.403 -6.284 -5.151 1.00 41.21 C ATOM 668 NE2 HIS A 88 20.222 -5.333 -4.254 1.00 41.22 N ATOM 0 H HIS A 88 18.670 -9.606 -3.968 1.00 41.22 H new ATOM 0 HA HIS A 88 18.781 -9.688 -1.108 1.00 22.42 H new ATOM 0 HB2 HIS A 88 20.553 -8.123 -1.304 1.00 63.24 H new ATOM 0 HB3 HIS A 88 20.732 -9.276 -2.611 1.00 63.24 H new ATOM 0 HD2 HIS A 88 19.909 -5.507 -2.082 1.00 74.22 H new ATOM 0 HE1 HIS A 88 20.551 -6.108 -6.206 1.00 41.21 H new ATOM 0 HE2 HIS A 88 20.195 -4.327 -4.420 1.00 41.22 H new ATOM 676 N ALA A 89 16.993 -7.395 -2.566 1.00 10.11 N ATOM 677 CA ALA A 89 16.029 -6.327 -2.341 1.00 64.23 C ATOM 678 C ALA A 89 14.935 -6.355 -3.401 1.00 41.30 C ATOM 679 O ALA A 89 14.914 -5.524 -4.311 1.00 74.24 O ATOM 680 CB ALA A 89 16.723 -4.974 -2.330 1.00 24.14 C ATOM 0 H ALA A 89 17.032 -7.732 -3.528 1.00 10.11 H new ATOM 0 HA ALA A 89 15.566 -6.486 -1.367 1.00 64.23 H new ATOM 0 HB1 ALA A 89 15.986 -4.189 -2.161 1.00 24.14 H new ATOM 0 HB2 ALA A 89 17.466 -4.953 -1.533 1.00 24.14 H new ATOM 0 HB3 ALA A 89 17.215 -4.810 -3.289 1.00 24.14 H new ATOM 686 N PRO A 90 14.028 -7.336 -3.314 1.00 3.02 N ATOM 687 CA PRO A 90 12.924 -7.464 -4.262 1.00 74.42 C ATOM 688 C PRO A 90 11.891 -6.363 -4.080 1.00 74.44 C ATOM 689 O PRO A 90 11.653 -5.900 -2.963 1.00 3.43 O ATOM 690 CB PRO A 90 12.318 -8.832 -3.933 1.00 32.12 C ATOM 691 CG PRO A 90 12.715 -9.114 -2.523 1.00 73.35 C ATOM 692 CD PRO A 90 14.013 -8.395 -2.288 1.00 21.13 C ATOM 0 HA PRO A 90 13.259 -7.379 -5.296 1.00 74.42 H new ATOM 0 HB2 PRO A 90 11.233 -8.817 -4.040 1.00 32.12 H new ATOM 0 HB3 PRO A 90 12.694 -9.601 -4.608 1.00 32.12 H new ATOM 0 HG2 PRO A 90 11.949 -8.768 -1.829 1.00 73.35 H new ATOM 0 HG3 PRO A 90 12.831 -10.186 -2.361 1.00 73.35 H new ATOM 0 HD2 PRO A 90 14.061 -7.977 -1.283 1.00 21.13 H new ATOM 0 HD3 PRO A 90 14.865 -9.066 -2.395 1.00 21.13 H new ATOM 700 N LEU A 91 11.286 -5.935 -5.172 1.00 44.31 N ATOM 701 CA LEU A 91 10.283 -4.897 -5.103 1.00 1.52 C ATOM 702 C LEU A 91 8.893 -5.503 -5.123 1.00 54.42 C ATOM 703 O LEU A 91 8.585 -6.378 -5.933 1.00 54.01 O ATOM 704 CB LEU A 91 10.424 -3.909 -6.255 1.00 23.12 C ATOM 705 CG LEU A 91 9.523 -2.684 -6.137 1.00 32.23 C ATOM 706 CD1 LEU A 91 10.092 -1.688 -5.142 1.00 53.41 C ATOM 707 CD2 LEU A 91 9.328 -2.034 -7.486 1.00 4.14 C ATOM 0 H LEU A 91 11.472 -6.289 -6.110 1.00 44.31 H new ATOM 0 HA LEU A 91 10.432 -4.359 -4.167 1.00 1.52 H new ATOM 0 HB2 LEU A 91 11.461 -3.580 -6.312 1.00 23.12 H new ATOM 0 HB3 LEU A 91 10.200 -4.423 -7.190 1.00 23.12 H new ATOM 0 HG LEU A 91 8.551 -3.013 -5.770 1.00 32.23 H new ATOM 0 HD11 LEU A 91 9.432 -0.823 -5.075 1.00 53.41 H new ATOM 0 HD12 LEU A 91 10.174 -2.159 -4.162 1.00 53.41 H new ATOM 0 HD13 LEU A 91 11.079 -1.366 -5.473 1.00 53.41 H new ATOM 0 HD21 LEU A 91 8.682 -1.162 -7.380 1.00 4.14 H new ATOM 0 HD22 LEU A 91 10.294 -1.724 -7.883 1.00 4.14 H new ATOM 0 HD23 LEU A 91 8.866 -2.746 -8.170 1.00 4.14 H new ATOM 719 N PHE A 92 8.068 -5.031 -4.218 1.00 31.22 N ATOM 720 CA PHE A 92 6.691 -5.467 -4.121 1.00 1.51 C ATOM 721 C PHE A 92 5.787 -4.299 -4.442 1.00 61.35 C ATOM 722 O PHE A 92 5.994 -3.201 -3.935 1.00 10.21 O ATOM 723 CB PHE A 92 6.398 -5.992 -2.714 1.00 40.53 C ATOM 724 CG PHE A 92 7.111 -7.270 -2.380 1.00 41.24 C ATOM 725 CD1 PHE A 92 8.485 -7.295 -2.231 1.00 62.31 C ATOM 726 CD2 PHE A 92 6.399 -8.444 -2.202 1.00 21.31 C ATOM 727 CE1 PHE A 92 9.139 -8.466 -1.913 1.00 71.21 C ATOM 728 CE2 PHE A 92 7.047 -9.622 -1.885 1.00 65.40 C ATOM 729 CZ PHE A 92 8.419 -9.633 -1.739 1.00 35.12 C ATOM 0 H PHE A 92 8.332 -4.331 -3.525 1.00 31.22 H new ATOM 0 HA PHE A 92 6.512 -6.276 -4.829 1.00 1.51 H new ATOM 0 HB2 PHE A 92 6.679 -5.230 -1.987 1.00 40.53 H new ATOM 0 HB3 PHE A 92 5.324 -6.149 -2.612 1.00 40.53 H new ATOM 0 HD1 PHE A 92 9.053 -6.386 -2.365 1.00 62.31 H new ATOM 0 HD2 PHE A 92 5.325 -8.439 -2.312 1.00 21.31 H new ATOM 0 HE1 PHE A 92 10.213 -8.472 -1.800 1.00 71.21 H new ATOM 0 HE2 PHE A 92 6.481 -10.532 -1.752 1.00 65.40 H new ATOM 0 HZ PHE A 92 8.929 -10.552 -1.489 1.00 35.12 H new ATOM 739 N THR A 93 4.799 -4.520 -5.284 1.00 34.31 N ATOM 740 CA THR A 93 3.909 -3.450 -5.684 1.00 35.21 C ATOM 741 C THR A 93 2.505 -3.707 -5.153 1.00 64.52 C ATOM 742 O THR A 93 1.743 -4.498 -5.716 1.00 32.12 O ATOM 743 CB THR A 93 3.876 -3.287 -7.214 1.00 0.43 C ATOM 744 OG1 THR A 93 5.220 -3.278 -7.719 1.00 22.34 O ATOM 745 CG2 THR A 93 3.179 -1.990 -7.605 1.00 53.24 C ATOM 0 H THR A 93 4.592 -5.427 -5.703 1.00 34.31 H new ATOM 0 HA THR A 93 4.289 -2.522 -5.257 1.00 35.21 H new ATOM 0 HB THR A 93 3.321 -4.122 -7.642 1.00 0.43 H new ATOM 0 HG1 THR A 93 5.203 -3.176 -8.694 1.00 22.34 H new ATOM 0 HG21 THR A 93 3.168 -1.896 -8.691 1.00 53.24 H new ATOM 0 HG22 THR A 93 2.155 -2.000 -7.231 1.00 53.24 H new ATOM 0 HG23 THR A 93 3.715 -1.145 -7.173 1.00 53.24 H new ATOM 753 N ILE A 94 2.192 -3.061 -4.047 1.00 4.15 N ATOM 754 CA ILE A 94 0.900 -3.207 -3.406 1.00 74.42 C ATOM 755 C ILE A 94 -0.013 -2.073 -3.816 1.00 4.32 C ATOM 756 O ILE A 94 0.354 -0.900 -3.744 1.00 2.44 O ATOM 757 CB ILE A 94 1.032 -3.224 -1.865 1.00 11.22 C ATOM 758 CG1 ILE A 94 1.651 -4.541 -1.392 1.00 1.22 C ATOM 759 CG2 ILE A 94 -0.317 -2.991 -1.188 1.00 70.22 C ATOM 760 CD1 ILE A 94 0.657 -5.670 -1.241 1.00 71.33 C ATOM 0 H ILE A 94 2.825 -2.421 -3.568 1.00 4.15 H new ATOM 0 HA ILE A 94 0.477 -4.159 -3.727 1.00 74.42 H new ATOM 0 HB ILE A 94 1.694 -2.406 -1.579 1.00 11.22 H new ATOM 0 HG12 ILE A 94 2.423 -4.843 -2.100 1.00 1.22 H new ATOM 0 HG13 ILE A 94 2.145 -4.375 -0.434 1.00 1.22 H new ATOM 0 HG21 ILE A 94 -0.189 -3.009 -0.106 1.00 70.22 H new ATOM 0 HG22 ILE A 94 -0.713 -2.022 -1.490 1.00 70.22 H new ATOM 0 HG23 ILE A 94 -1.013 -3.776 -1.484 1.00 70.22 H new ATOM 0 HD11 ILE A 94 1.175 -6.568 -0.903 1.00 71.33 H new ATOM 0 HD12 ILE A 94 -0.102 -5.391 -0.510 1.00 71.33 H new ATOM 0 HD13 ILE A 94 0.181 -5.866 -2.202 1.00 71.33 H new ATOM 772 N SER A 95 -1.190 -2.430 -4.261 1.00 52.45 N ATOM 773 CA SER A 95 -2.192 -1.457 -4.599 1.00 65.52 C ATOM 774 C SER A 95 -3.306 -1.495 -3.572 1.00 35.43 C ATOM 775 O SER A 95 -3.927 -2.534 -3.361 1.00 63.11 O ATOM 776 CB SER A 95 -2.734 -1.719 -6.004 1.00 53.44 C ATOM 777 OG SER A 95 -2.929 -3.104 -6.243 1.00 54.12 O ATOM 0 H SER A 95 -1.478 -3.399 -4.398 1.00 52.45 H new ATOM 0 HA SER A 95 -1.745 -0.463 -4.592 1.00 65.52 H new ATOM 0 HB2 SER A 95 -3.679 -1.191 -6.134 1.00 53.44 H new ATOM 0 HB3 SER A 95 -2.040 -1.317 -6.742 1.00 53.44 H new ATOM 0 HG SER A 95 -3.647 -3.225 -6.899 1.00 54.12 H new ATOM 783 N VAL A 96 -3.537 -0.383 -2.903 1.00 61.42 N ATOM 784 CA VAL A 96 -4.645 -0.309 -1.977 1.00 3.33 C ATOM 785 C VAL A 96 -5.776 0.470 -2.610 1.00 63.34 C ATOM 786 O VAL A 96 -5.587 1.579 -3.111 1.00 63.12 O ATOM 787 CB VAL A 96 -4.270 0.316 -0.611 1.00 22.24 C ATOM 788 CG1 VAL A 96 -3.855 1.774 -0.745 1.00 74.11 C ATOM 789 CG2 VAL A 96 -5.433 0.173 0.361 1.00 74.03 C ATOM 0 H VAL A 96 -2.981 0.469 -2.982 1.00 61.42 H new ATOM 0 HA VAL A 96 -4.953 -1.334 -1.768 1.00 3.33 H new ATOM 0 HB VAL A 96 -3.408 -0.225 -0.221 1.00 22.24 H new ATOM 0 HG11 VAL A 96 -3.601 2.172 0.237 1.00 74.11 H new ATOM 0 HG12 VAL A 96 -2.988 1.847 -1.401 1.00 74.11 H new ATOM 0 HG13 VAL A 96 -4.679 2.349 -1.167 1.00 74.11 H new ATOM 0 HG21 VAL A 96 -5.162 0.615 1.320 1.00 74.03 H new ATOM 0 HG22 VAL A 96 -6.308 0.685 -0.040 1.00 74.03 H new ATOM 0 HG23 VAL A 96 -5.663 -0.883 0.500 1.00 74.03 H new ATOM 799 N GLU A 97 -6.942 -0.126 -2.631 1.00 61.32 N ATOM 800 CA GLU A 97 -8.081 0.516 -3.226 1.00 15.05 C ATOM 801 C GLU A 97 -9.028 0.974 -2.136 1.00 30.25 C ATOM 802 O GLU A 97 -9.683 0.161 -1.491 1.00 62.44 O ATOM 803 CB GLU A 97 -8.762 -0.439 -4.187 1.00 4.14 C ATOM 804 CG GLU A 97 -9.479 0.268 -5.318 1.00 44.41 C ATOM 805 CD GLU A 97 -9.712 -0.632 -6.519 1.00 45.34 C ATOM 806 OE1 GLU A 97 -9.224 -1.784 -6.517 1.00 43.32 O ATOM 807 OE2 GLU A 97 -10.369 -0.186 -7.483 1.00 2.50 O ATOM 0 H GLU A 97 -7.124 -1.052 -2.244 1.00 61.32 H new ATOM 0 HA GLU A 97 -7.763 1.392 -3.791 1.00 15.05 H new ATOM 0 HB2 GLU A 97 -8.018 -1.117 -4.604 1.00 4.14 H new ATOM 0 HB3 GLU A 97 -9.477 -1.050 -3.637 1.00 4.14 H new ATOM 0 HG2 GLU A 97 -10.438 0.641 -4.958 1.00 44.41 H new ATOM 0 HG3 GLU A 97 -8.895 1.135 -5.627 1.00 44.41 H new ATOM 814 N VAL A 98 -9.075 2.272 -1.925 1.00 13.34 N ATOM 815 CA VAL A 98 -9.847 2.848 -0.833 1.00 0.13 C ATOM 816 C VAL A 98 -10.875 3.824 -1.375 1.00 55.20 C ATOM 817 O VAL A 98 -10.532 4.754 -2.104 1.00 25.21 O ATOM 818 CB VAL A 98 -8.951 3.581 0.188 1.00 35.21 C ATOM 819 CG1 VAL A 98 -9.765 4.028 1.391 1.00 44.42 C ATOM 820 CG2 VAL A 98 -7.792 2.701 0.628 1.00 13.21 C ATOM 0 H VAL A 98 -8.584 2.958 -2.499 1.00 13.34 H new ATOM 0 HA VAL A 98 -10.343 2.022 -0.323 1.00 0.13 H new ATOM 0 HB VAL A 98 -8.540 4.465 -0.300 1.00 35.21 H new ATOM 0 HG11 VAL A 98 -9.115 4.543 2.099 1.00 44.42 H new ATOM 0 HG12 VAL A 98 -10.555 4.705 1.065 1.00 44.42 H new ATOM 0 HG13 VAL A 98 -10.210 3.157 1.873 1.00 44.42 H new ATOM 0 HG21 VAL A 98 -7.177 3.242 1.347 1.00 13.21 H new ATOM 0 HG22 VAL A 98 -8.180 1.794 1.092 1.00 13.21 H new ATOM 0 HG23 VAL A 98 -7.187 2.435 -0.239 1.00 13.21 H new ATOM 830 N ASP A 99 -12.133 3.593 -1.020 1.00 21.11 N ATOM 831 CA ASP A 99 -13.259 4.400 -1.493 1.00 52.42 C ATOM 832 C ASP A 99 -13.318 4.416 -3.024 1.00 10.41 C ATOM 833 O ASP A 99 -13.930 5.293 -3.627 1.00 13.44 O ATOM 834 CB ASP A 99 -13.163 5.831 -0.949 1.00 70.25 C ATOM 835 CG ASP A 99 -14.514 6.519 -0.899 1.00 33.35 C ATOM 836 OD1 ASP A 99 -15.275 6.258 0.059 1.00 51.05 O ATOM 837 OD2 ASP A 99 -14.830 7.313 -1.811 1.00 71.01 O ATOM 0 H ASP A 99 -12.406 2.837 -0.392 1.00 21.11 H new ATOM 0 HA ASP A 99 -14.177 3.946 -1.121 1.00 52.42 H new ATOM 0 HB2 ASP A 99 -12.732 5.809 0.052 1.00 70.25 H new ATOM 0 HB3 ASP A 99 -12.485 6.411 -1.575 1.00 70.25 H new ATOM 842 N GLY A 100 -12.690 3.423 -3.648 1.00 42.05 N ATOM 843 CA GLY A 100 -12.666 3.353 -5.098 1.00 64.43 C ATOM 844 C GLY A 100 -11.384 3.914 -5.683 1.00 41.01 C ATOM 845 O GLY A 100 -11.127 3.772 -6.878 1.00 33.11 O ATOM 0 H GLY A 100 -12.197 2.666 -3.175 1.00 42.05 H new ATOM 0 HA2 GLY A 100 -12.781 2.315 -5.411 1.00 64.43 H new ATOM 0 HA3 GLY A 100 -13.517 3.903 -5.500 1.00 64.43 H new ATOM 849 N GLN A 101 -10.580 4.552 -4.847 1.00 43.01 N ATOM 850 CA GLN A 101 -9.326 5.133 -5.297 1.00 42.40 C ATOM 851 C GLN A 101 -8.179 4.178 -5.063 1.00 43.20 C ATOM 852 O GLN A 101 -8.016 3.642 -3.973 1.00 52.41 O ATOM 853 CB GLN A 101 -9.069 6.467 -4.599 1.00 42.22 C ATOM 854 CG GLN A 101 -9.891 7.593 -5.189 1.00 42.21 C ATOM 855 CD GLN A 101 -9.552 7.846 -6.645 1.00 24.41 C ATOM 856 OE1 GLN A 101 -8.714 8.689 -6.962 1.00 41.12 O ATOM 857 NE2 GLN A 101 -10.171 7.091 -7.537 1.00 51.11 N ATOM 0 H GLN A 101 -10.774 4.680 -3.854 1.00 43.01 H new ATOM 0 HA GLN A 101 -9.401 5.317 -6.369 1.00 42.40 H new ATOM 0 HB2 GLN A 101 -9.299 6.369 -3.538 1.00 42.22 H new ATOM 0 HB3 GLN A 101 -8.010 6.715 -4.674 1.00 42.22 H new ATOM 0 HG2 GLN A 101 -10.950 7.352 -5.101 1.00 42.21 H new ATOM 0 HG3 GLN A 101 -9.722 8.504 -4.615 1.00 42.21 H new ATOM 0 HE21 GLN A 101 -10.860 6.403 -7.233 1.00 51.11 H new ATOM 0 HE22 GLN A 101 -9.959 7.197 -8.529 1.00 51.11 H new ATOM 866 N LYS A 102 -7.391 3.962 -6.095 1.00 71.30 N ATOM 867 CA LYS A 102 -6.298 3.019 -6.018 1.00 71.23 C ATOM 868 C LYS A 102 -4.985 3.755 -5.785 1.00 74.12 C ATOM 869 O LYS A 102 -4.557 4.568 -6.603 1.00 2.01 O ATOM 870 CB LYS A 102 -6.241 2.171 -7.292 1.00 33.21 C ATOM 871 CG LYS A 102 -5.410 0.900 -7.139 1.00 60.12 C ATOM 872 CD LYS A 102 -3.926 1.154 -7.393 1.00 33.45 C ATOM 873 CE LYS A 102 -3.573 1.070 -8.871 1.00 42.10 C ATOM 874 NZ LYS A 102 -3.585 -0.332 -9.373 1.00 12.33 N ATOM 0 H LYS A 102 -7.488 4.428 -6.997 1.00 71.30 H new ATOM 0 HA LYS A 102 -6.463 2.349 -5.174 1.00 71.23 H new ATOM 0 HB2 LYS A 102 -7.255 1.900 -7.584 1.00 33.21 H new ATOM 0 HB3 LYS A 102 -5.826 2.772 -8.101 1.00 33.21 H new ATOM 0 HG2 LYS A 102 -5.543 0.499 -6.134 1.00 60.12 H new ATOM 0 HG3 LYS A 102 -5.773 0.143 -7.835 1.00 60.12 H new ATOM 0 HD2 LYS A 102 -3.658 2.140 -7.013 1.00 33.45 H new ATOM 0 HD3 LYS A 102 -3.334 0.426 -6.838 1.00 33.45 H new ATOM 0 HE2 LYS A 102 -4.281 1.666 -9.446 1.00 42.10 H new ATOM 0 HE3 LYS A 102 -2.586 1.504 -9.032 1.00 42.10 H new ATOM 0 HZ1 LYS A 102 -3.389 -0.337 -10.394 1.00 12.33 H new ATOM 0 HZ2 LYS A 102 -2.856 -0.884 -8.878 1.00 12.33 H new ATOM 0 HZ3 LYS A 102 -4.519 -0.756 -9.198 1.00 12.33 H new ATOM 888 N TYR A 103 -4.370 3.476 -4.650 1.00 55.21 N ATOM 889 CA TYR A 103 -3.097 4.072 -4.288 1.00 73.12 C ATOM 890 C TYR A 103 -2.011 3.010 -4.384 1.00 73.20 C ATOM 891 O TYR A 103 -2.205 1.883 -3.923 1.00 23.55 O ATOM 892 CB TYR A 103 -3.162 4.632 -2.867 1.00 54.13 C ATOM 893 CG TYR A 103 -4.371 5.506 -2.609 1.00 13.04 C ATOM 894 CD1 TYR A 103 -4.327 6.876 -2.838 1.00 35.32 C ATOM 895 CD2 TYR A 103 -5.557 4.961 -2.130 1.00 1.22 C ATOM 896 CE1 TYR A 103 -5.430 7.673 -2.600 1.00 33.34 C ATOM 897 CE2 TYR A 103 -6.663 5.753 -1.889 1.00 0.32 C ATOM 898 CZ TYR A 103 -6.592 7.107 -2.124 1.00 42.25 C ATOM 899 OH TYR A 103 -7.687 7.901 -1.878 1.00 0.34 O ATOM 0 H TYR A 103 -4.739 2.829 -3.953 1.00 55.21 H new ATOM 0 HA TYR A 103 -2.869 4.892 -4.970 1.00 73.12 H new ATOM 0 HB2 TYR A 103 -3.167 3.803 -2.160 1.00 54.13 H new ATOM 0 HB3 TYR A 103 -2.259 5.211 -2.673 1.00 54.13 H new ATOM 0 HD1 TYR A 103 -3.417 7.324 -3.208 1.00 35.32 H new ATOM 0 HD2 TYR A 103 -5.615 3.899 -1.943 1.00 1.22 H new ATOM 0 HE1 TYR A 103 -5.381 8.736 -2.786 1.00 33.34 H new ATOM 0 HE2 TYR A 103 -7.577 5.313 -1.519 1.00 0.32 H new ATOM 0 HH TYR A 103 -7.443 8.842 -2.000 1.00 0.34 H new ATOM 909 N LEU A 104 -0.885 3.350 -4.987 1.00 62.34 N ATOM 910 CA LEU A 104 0.145 2.357 -5.245 1.00 31.13 C ATOM 911 C LEU A 104 1.346 2.539 -4.327 1.00 40.32 C ATOM 912 O LEU A 104 1.781 3.662 -4.064 1.00 53.30 O ATOM 913 CB LEU A 104 0.598 2.424 -6.701 1.00 13.03 C ATOM 914 CG LEU A 104 1.223 1.142 -7.229 1.00 13.22 C ATOM 915 CD1 LEU A 104 0.230 0.001 -7.117 1.00 4.10 C ATOM 916 CD2 LEU A 104 1.676 1.321 -8.667 1.00 25.40 C ATOM 0 H LEU A 104 -0.661 4.293 -5.304 1.00 62.34 H new ATOM 0 HA LEU A 104 -0.291 1.378 -5.044 1.00 31.13 H new ATOM 0 HB2 LEU A 104 -0.260 2.678 -7.323 1.00 13.03 H new ATOM 0 HB3 LEU A 104 1.319 3.235 -6.807 1.00 13.03 H new ATOM 0 HG LEU A 104 2.100 0.904 -6.628 1.00 13.22 H new ATOM 0 HD11 LEU A 104 0.683 -0.915 -7.497 1.00 4.10 H new ATOM 0 HD12 LEU A 104 -0.048 -0.138 -6.072 1.00 4.10 H new ATOM 0 HD13 LEU A 104 -0.660 0.235 -7.701 1.00 4.10 H new ATOM 0 HD21 LEU A 104 2.120 0.393 -9.027 1.00 25.40 H new ATOM 0 HD22 LEU A 104 0.819 1.578 -9.289 1.00 25.40 H new ATOM 0 HD23 LEU A 104 2.415 2.121 -8.719 1.00 25.40 H new ATOM 928 N GLY A 105 1.874 1.421 -3.852 1.00 32.14 N ATOM 929 CA GLY A 105 3.071 1.437 -3.043 1.00 61.10 C ATOM 930 C GLY A 105 4.038 0.364 -3.486 1.00 74.43 C ATOM 931 O GLY A 105 3.622 -0.743 -3.824 1.00 63.50 O ATOM 0 H GLY A 105 1.487 0.492 -4.017 1.00 32.14 H new ATOM 0 HA2 GLY A 105 3.549 2.414 -3.114 1.00 61.10 H new ATOM 0 HA3 GLY A 105 2.809 1.285 -1.996 1.00 61.10 H new ATOM 935 N GLN A 106 5.321 0.679 -3.490 1.00 21.43 N ATOM 936 CA GLN A 106 6.326 -0.243 -3.997 1.00 20.45 C ATOM 937 C GLN A 106 7.469 -0.383 -3.014 1.00 72.24 C ATOM 938 O GLN A 106 8.373 0.448 -2.972 1.00 65.50 O ATOM 939 CB GLN A 106 6.873 0.221 -5.335 1.00 11.23 C ATOM 940 CG GLN A 106 5.808 0.442 -6.383 1.00 61.33 C ATOM 941 CD GLN A 106 6.390 0.466 -7.769 1.00 53.03 C ATOM 942 OE1 GLN A 106 6.788 1.515 -8.276 1.00 12.14 O ATOM 943 NE2 GLN A 106 6.448 -0.696 -8.386 1.00 74.24 N ATOM 0 H GLN A 106 5.693 1.565 -3.148 1.00 21.43 H new ATOM 0 HA GLN A 106 5.841 -1.210 -4.130 1.00 20.45 H new ATOM 0 HB2 GLN A 106 7.425 1.149 -5.189 1.00 11.23 H new ATOM 0 HB3 GLN A 106 7.584 -0.519 -5.703 1.00 11.23 H new ATOM 0 HG2 GLN A 106 5.061 -0.349 -6.315 1.00 61.33 H new ATOM 0 HG3 GLN A 106 5.294 1.383 -6.187 1.00 61.33 H new ATOM 0 HE21 GLN A 106 6.105 -1.537 -7.922 1.00 74.24 H new ATOM 0 HE22 GLN A 106 6.836 -0.755 -9.327 1.00 74.24 H new ATOM 952 N GLY A 107 7.450 -1.459 -2.266 1.00 33.01 N ATOM 953 CA GLY A 107 8.370 -1.606 -1.165 1.00 61.41 C ATOM 954 C GLY A 107 9.303 -2.772 -1.356 1.00 12.44 C ATOM 955 O GLY A 107 9.240 -3.461 -2.367 1.00 64.24 O ATOM 0 H GLY A 107 6.811 -2.243 -2.398 1.00 33.01 H new ATOM 0 HA2 GLY A 107 8.952 -0.691 -1.055 1.00 61.41 H new ATOM 0 HA3 GLY A 107 7.809 -1.739 -0.240 1.00 61.41 H new ATOM 959 N ARG A 108 10.164 -3.002 -0.377 1.00 64.43 N ATOM 960 CA ARG A 108 11.123 -4.099 -0.449 1.00 23.34 C ATOM 961 C ARG A 108 10.485 -5.376 0.092 1.00 44.34 C ATOM 962 O ARG A 108 11.120 -6.425 0.177 1.00 61.23 O ATOM 963 CB ARG A 108 12.385 -3.766 0.355 1.00 33.12 C ATOM 964 CG ARG A 108 12.847 -2.318 0.226 1.00 3.12 C ATOM 965 CD ARG A 108 13.074 -1.902 -1.223 1.00 5.22 C ATOM 966 NE ARG A 108 13.470 -0.497 -1.319 1.00 31.21 N ATOM 967 CZ ARG A 108 12.655 0.504 -1.661 1.00 4.24 C ATOM 968 NH1 ARG A 108 11.392 0.265 -1.989 1.00 31.02 N ATOM 969 NH2 ARG A 108 13.114 1.748 -1.681 1.00 12.20 N ATOM 0 H ARG A 108 10.220 -2.446 0.476 1.00 64.43 H new ATOM 0 HA ARG A 108 11.406 -4.248 -1.491 1.00 23.34 H new ATOM 0 HB2 ARG A 108 12.200 -3.984 1.407 1.00 33.12 H new ATOM 0 HB3 ARG A 108 13.192 -4.423 0.031 1.00 33.12 H new ATOM 0 HG2 ARG A 108 12.102 -1.661 0.676 1.00 3.12 H new ATOM 0 HG3 ARG A 108 13.771 -2.184 0.788 1.00 3.12 H new ATOM 0 HD2 ARG A 108 13.846 -2.530 -1.667 1.00 5.22 H new ATOM 0 HD3 ARG A 108 12.162 -2.065 -1.797 1.00 5.22 H new ATOM 0 HE ARG A 108 14.441 -0.265 -1.109 1.00 31.21 H new ATOM 0 HH11 ARG A 108 11.035 -0.691 -1.981 1.00 31.02 H new ATOM 0 HH12 ARG A 108 10.778 1.037 -2.249 1.00 31.02 H new ATOM 0 HH21 ARG A 108 14.086 1.937 -1.436 1.00 12.20 H new ATOM 0 HH22 ARG A 108 12.495 2.516 -1.942 1.00 12.20 H new ATOM 983 N SER A 109 9.215 -5.264 0.459 1.00 12.42 N ATOM 984 CA SER A 109 8.455 -6.367 1.022 1.00 62.15 C ATOM 985 C SER A 109 6.971 -6.047 0.929 1.00 33.04 C ATOM 986 O SER A 109 6.602 -4.887 0.732 1.00 11.30 O ATOM 987 CB SER A 109 8.847 -6.611 2.484 1.00 24.11 C ATOM 988 OG SER A 109 10.157 -7.134 2.588 1.00 75.31 O ATOM 0 H SER A 109 8.682 -4.399 0.373 1.00 12.42 H new ATOM 0 HA SER A 109 8.675 -7.273 0.457 1.00 62.15 H new ATOM 0 HB2 SER A 109 8.782 -5.676 3.040 1.00 24.11 H new ATOM 0 HB3 SER A 109 8.140 -7.304 2.941 1.00 24.11 H new ATOM 0 HG SER A 109 10.555 -7.199 1.695 1.00 75.31 H new ATOM 994 N LYS A 110 6.130 -7.068 1.065 1.00 72.23 N ATOM 995 CA LYS A 110 4.682 -6.883 1.011 1.00 54.43 C ATOM 996 C LYS A 110 4.229 -5.862 2.050 1.00 34.51 C ATOM 997 O LYS A 110 3.367 -5.030 1.777 1.00 43.23 O ATOM 998 CB LYS A 110 3.964 -8.212 1.249 1.00 30.11 C ATOM 999 CG LYS A 110 4.219 -9.236 0.162 1.00 31.21 C ATOM 1000 CD LYS A 110 3.540 -10.561 0.460 1.00 51.03 C ATOM 1001 CE LYS A 110 3.749 -11.545 -0.678 1.00 33.33 C ATOM 1002 NZ LYS A 110 3.140 -12.870 -0.391 1.00 2.20 N ATOM 0 H LYS A 110 6.426 -8.033 1.214 1.00 72.23 H new ATOM 0 HA LYS A 110 4.427 -6.512 0.018 1.00 54.43 H new ATOM 0 HB2 LYS A 110 4.283 -8.623 2.207 1.00 30.11 H new ATOM 0 HB3 LYS A 110 2.892 -8.029 1.322 1.00 30.11 H new ATOM 0 HG2 LYS A 110 3.859 -8.850 -0.792 1.00 31.21 H new ATOM 0 HG3 LYS A 110 5.292 -9.394 0.057 1.00 31.21 H new ATOM 0 HD2 LYS A 110 3.938 -10.978 1.385 1.00 51.03 H new ATOM 0 HD3 LYS A 110 2.473 -10.401 0.616 1.00 51.03 H new ATOM 0 HE2 LYS A 110 3.317 -11.138 -1.592 1.00 33.33 H new ATOM 0 HE3 LYS A 110 4.817 -11.669 -0.858 1.00 33.33 H new ATOM 0 HZ1 LYS A 110 3.307 -13.510 -1.194 1.00 2.20 H new ATOM 0 HZ2 LYS A 110 3.570 -13.271 0.467 1.00 2.20 H new ATOM 0 HZ3 LYS A 110 2.117 -12.757 -0.245 1.00 2.20 H new ATOM 1016 N LYS A 111 4.830 -5.922 3.236 1.00 71.10 N ATOM 1017 CA LYS A 111 4.495 -5.009 4.315 1.00 5.14 C ATOM 1018 C LYS A 111 4.854 -3.569 3.950 1.00 32.12 C ATOM 1019 O LYS A 111 4.028 -2.666 4.072 1.00 71.12 O ATOM 1020 CB LYS A 111 5.231 -5.419 5.588 1.00 4.53 C ATOM 1021 CG LYS A 111 5.041 -4.438 6.723 1.00 13.33 C ATOM 1022 CD LYS A 111 5.936 -4.757 7.900 1.00 22.45 C ATOM 1023 CE LYS A 111 5.910 -3.618 8.894 1.00 30.24 C ATOM 1024 NZ LYS A 111 6.793 -3.863 10.062 1.00 71.02 N ATOM 0 H LYS A 111 5.555 -6.600 3.470 1.00 71.10 H new ATOM 0 HA LYS A 111 3.419 -5.060 4.483 1.00 5.14 H new ATOM 0 HB2 LYS A 111 4.881 -6.402 5.903 1.00 4.53 H new ATOM 0 HB3 LYS A 111 6.295 -5.514 5.371 1.00 4.53 H new ATOM 0 HG2 LYS A 111 5.252 -3.429 6.370 1.00 13.33 H new ATOM 0 HG3 LYS A 111 4.000 -4.452 7.045 1.00 13.33 H new ATOM 0 HD2 LYS A 111 5.604 -5.677 8.381 1.00 22.45 H new ATOM 0 HD3 LYS A 111 6.956 -4.927 7.556 1.00 22.45 H new ATOM 0 HE2 LYS A 111 6.218 -2.698 8.396 1.00 30.24 H new ATOM 0 HE3 LYS A 111 4.888 -3.466 9.241 1.00 30.24 H new ATOM 0 HZ1 LYS A 111 6.740 -3.054 10.713 1.00 71.02 H new ATOM 0 HZ2 LYS A 111 6.485 -4.725 10.555 1.00 71.02 H new ATOM 0 HZ3 LYS A 111 7.774 -3.982 9.737 1.00 71.02 H new ATOM 1038 N VAL A 112 6.090 -3.365 3.505 1.00 5.52 N ATOM 1039 CA VAL A 112 6.558 -2.037 3.120 1.00 44.34 C ATOM 1040 C VAL A 112 5.690 -1.456 2.007 1.00 41.04 C ATOM 1041 O VAL A 112 5.267 -0.307 2.083 1.00 72.20 O ATOM 1042 CB VAL A 112 8.033 -2.066 2.661 1.00 51.00 C ATOM 1043 CG1 VAL A 112 8.505 -0.674 2.267 1.00 75.32 C ATOM 1044 CG2 VAL A 112 8.922 -2.640 3.752 1.00 60.14 C ATOM 0 H VAL A 112 6.787 -4.103 3.402 1.00 5.52 H new ATOM 0 HA VAL A 112 6.482 -1.403 4.003 1.00 44.34 H new ATOM 0 HB VAL A 112 8.102 -2.710 1.785 1.00 51.00 H new ATOM 0 HG11 VAL A 112 9.546 -0.720 1.947 1.00 75.32 H new ATOM 0 HG12 VAL A 112 7.890 -0.300 1.448 1.00 75.32 H new ATOM 0 HG13 VAL A 112 8.417 -0.004 3.122 1.00 75.32 H new ATOM 0 HG21 VAL A 112 9.957 -2.652 3.409 1.00 60.14 H new ATOM 0 HG22 VAL A 112 8.843 -2.023 4.647 1.00 60.14 H new ATOM 0 HG23 VAL A 112 8.604 -3.657 3.983 1.00 60.14 H new ATOM 1054 N ALA A 113 5.413 -2.266 0.993 1.00 12.33 N ATOM 1055 CA ALA A 113 4.578 -1.840 -0.123 1.00 31.33 C ATOM 1056 C ALA A 113 3.175 -1.487 0.358 1.00 31.12 C ATOM 1057 O ALA A 113 2.560 -0.534 -0.122 1.00 72.31 O ATOM 1058 CB ALA A 113 4.527 -2.927 -1.182 1.00 23.54 C ATOM 0 H ALA A 113 5.755 -3.224 0.920 1.00 12.33 H new ATOM 0 HA ALA A 113 5.017 -0.945 -0.565 1.00 31.33 H new ATOM 0 HB1 ALA A 113 3.900 -2.598 -2.011 1.00 23.54 H new ATOM 0 HB2 ALA A 113 5.535 -3.128 -1.546 1.00 23.54 H new ATOM 0 HB3 ALA A 113 4.109 -3.836 -0.750 1.00 23.54 H new ATOM 1064 N ARG A 114 2.691 -2.261 1.321 1.00 70.44 N ATOM 1065 CA ARG A 114 1.398 -2.014 1.939 1.00 34.31 C ATOM 1066 C ARG A 114 1.405 -0.654 2.651 1.00 42.41 C ATOM 1067 O ARG A 114 0.430 0.097 2.591 1.00 14.24 O ATOM 1068 CB ARG A 114 1.083 -3.145 2.928 1.00 61.20 C ATOM 1069 CG ARG A 114 -0.310 -3.076 3.524 1.00 1.32 C ATOM 1070 CD ARG A 114 -0.435 -3.946 4.763 1.00 62.11 C ATOM 1071 NE ARG A 114 -0.747 -5.338 4.440 1.00 60.12 N ATOM 1072 CZ ARG A 114 -0.249 -6.388 5.088 1.00 62.13 C ATOM 1073 NH1 ARG A 114 0.686 -6.226 6.019 1.00 45.14 N ATOM 1074 NH2 ARG A 114 -0.679 -7.605 4.788 1.00 33.14 N ATOM 0 H ARG A 114 3.182 -3.074 1.693 1.00 70.44 H new ATOM 0 HA ARG A 114 0.624 -1.991 1.171 1.00 34.31 H new ATOM 0 HB2 ARG A 114 1.202 -4.102 2.419 1.00 61.20 H new ATOM 0 HB3 ARG A 114 1.814 -3.121 3.736 1.00 61.20 H new ATOM 0 HG2 ARG A 114 -0.546 -2.043 3.780 1.00 1.32 H new ATOM 0 HG3 ARG A 114 -1.040 -3.395 2.780 1.00 1.32 H new ATOM 0 HD2 ARG A 114 0.498 -3.907 5.326 1.00 62.11 H new ATOM 0 HD3 ARG A 114 -1.215 -3.543 5.409 1.00 62.11 H new ATOM 0 HE ARG A 114 -1.389 -5.515 3.667 1.00 60.12 H new ATOM 0 HH11 ARG A 114 1.027 -5.291 6.242 1.00 45.14 H new ATOM 0 HH12 ARG A 114 1.062 -7.037 6.511 1.00 45.14 H new ATOM 0 HH21 ARG A 114 -1.387 -7.732 4.065 1.00 33.14 H new ATOM 0 HH22 ARG A 114 -0.302 -8.415 5.280 1.00 33.14 H new ATOM 1088 N ILE A 115 2.519 -0.346 3.312 1.00 12.44 N ATOM 1089 CA ILE A 115 2.699 0.936 3.993 1.00 63.53 C ATOM 1090 C ILE A 115 2.765 2.092 2.992 1.00 44.14 C ATOM 1091 O ILE A 115 2.109 3.117 3.175 1.00 52.22 O ATOM 1092 CB ILE A 115 3.974 0.919 4.863 1.00 52.40 C ATOM 1093 CG1 ILE A 115 3.802 -0.080 6.010 1.00 32.44 C ATOM 1094 CG2 ILE A 115 4.280 2.309 5.408 1.00 61.45 C ATOM 1095 CD1 ILE A 115 5.050 -0.287 6.838 1.00 21.40 C ATOM 0 H ILE A 115 3.319 -0.974 3.391 1.00 12.44 H new ATOM 0 HA ILE A 115 1.834 1.089 4.638 1.00 63.53 H new ATOM 0 HB ILE A 115 4.816 0.610 4.243 1.00 52.40 H new ATOM 0 HG12 ILE A 115 2.999 0.265 6.662 1.00 32.44 H new ATOM 0 HG13 ILE A 115 3.488 -1.039 5.599 1.00 32.44 H new ATOM 0 HG21 ILE A 115 5.183 2.270 6.018 1.00 61.45 H new ATOM 0 HG22 ILE A 115 4.432 3.000 4.579 1.00 61.45 H new ATOM 0 HG23 ILE A 115 3.445 2.653 6.018 1.00 61.45 H new ATOM 0 HD11 ILE A 115 4.846 -1.008 7.629 1.00 21.40 H new ATOM 0 HD12 ILE A 115 5.851 -0.664 6.201 1.00 21.40 H new ATOM 0 HD13 ILE A 115 5.354 0.661 7.281 1.00 21.40 H new ATOM 1107 N GLU A 116 3.546 1.922 1.929 1.00 5.44 N ATOM 1108 CA GLU A 116 3.666 2.956 0.903 1.00 43.20 C ATOM 1109 C GLU A 116 2.303 3.272 0.298 1.00 71.43 C ATOM 1110 O GLU A 116 1.955 4.438 0.083 1.00 13.13 O ATOM 1111 CB GLU A 116 4.615 2.525 -0.209 1.00 43.43 C ATOM 1112 CG GLU A 116 6.017 2.179 0.253 1.00 25.25 C ATOM 1113 CD GLU A 116 7.037 2.416 -0.838 1.00 42.14 C ATOM 1114 OE1 GLU A 116 6.633 2.495 -2.026 1.00 35.33 O ATOM 1115 OE2 GLU A 116 8.236 2.537 -0.524 1.00 21.15 O ATOM 0 H GLU A 116 4.102 1.085 1.755 1.00 5.44 H new ATOM 0 HA GLU A 116 4.068 3.847 1.386 1.00 43.20 H new ATOM 0 HB2 GLU A 116 4.190 1.658 -0.715 1.00 43.43 H new ATOM 0 HB3 GLU A 116 4.677 3.326 -0.946 1.00 43.43 H new ATOM 0 HG2 GLU A 116 6.271 2.779 1.126 1.00 25.25 H new ATOM 0 HG3 GLU A 116 6.051 1.135 0.563 1.00 25.25 H new ATOM 1122 N ALA A 117 1.535 2.224 0.029 1.00 14.52 N ATOM 1123 CA ALA A 117 0.201 2.376 -0.529 1.00 62.20 C ATOM 1124 C ALA A 117 -0.698 3.147 0.430 1.00 43.31 C ATOM 1125 O ALA A 117 -1.367 4.107 0.040 1.00 21.14 O ATOM 1126 CB ALA A 117 -0.393 1.012 -0.844 1.00 73.42 C ATOM 0 H ALA A 117 1.816 1.257 0.190 1.00 14.52 H new ATOM 0 HA ALA A 117 0.273 2.946 -1.455 1.00 62.20 H new ATOM 0 HB1 ALA A 117 -1.392 1.138 -1.261 1.00 73.42 H new ATOM 0 HB2 ALA A 117 0.240 0.498 -1.567 1.00 73.42 H new ATOM 0 HB3 ALA A 117 -0.453 0.422 0.070 1.00 73.42 H new ATOM 1132 N ALA A 118 -0.681 2.742 1.694 1.00 53.24 N ATOM 1133 CA ALA A 118 -1.504 3.373 2.714 1.00 63.33 C ATOM 1134 C ALA A 118 -1.094 4.826 2.942 1.00 20.42 C ATOM 1135 O ALA A 118 -1.940 5.683 3.188 1.00 72.00 O ATOM 1136 CB ALA A 118 -1.421 2.586 4.009 1.00 4.25 C ATOM 0 H ALA A 118 -0.102 1.975 2.037 1.00 53.24 H new ATOM 0 HA ALA A 118 -2.536 3.374 2.364 1.00 63.33 H new ATOM 0 HB1 ALA A 118 -2.040 3.066 4.767 1.00 4.25 H new ATOM 0 HB2 ALA A 118 -1.776 1.569 3.840 1.00 4.25 H new ATOM 0 HB3 ALA A 118 -0.387 2.557 4.351 1.00 4.25 H new ATOM 1142 N ALA A 119 0.204 5.099 2.843 1.00 11.33 N ATOM 1143 CA ALA A 119 0.723 6.454 3.010 1.00 53.22 C ATOM 1144 C ALA A 119 0.136 7.389 1.961 1.00 43.13 C ATOM 1145 O ALA A 119 -0.126 8.564 2.229 1.00 51.45 O ATOM 1146 CB ALA A 119 2.243 6.459 2.924 1.00 20.23 C ATOM 0 H ALA A 119 0.918 4.398 2.647 1.00 11.33 H new ATOM 0 HA ALA A 119 0.427 6.810 3.997 1.00 53.22 H new ATOM 0 HB1 ALA A 119 2.611 7.477 3.051 1.00 20.23 H new ATOM 0 HB2 ALA A 119 2.654 5.824 3.709 1.00 20.23 H new ATOM 0 HB3 ALA A 119 2.554 6.079 1.951 1.00 20.23 H new ATOM 1152 N THR A 120 -0.085 6.852 0.772 1.00 0.32 N ATOM 1153 CA THR A 120 -0.661 7.623 -0.313 1.00 34.51 C ATOM 1154 C THR A 120 -2.157 7.839 -0.076 1.00 21.13 C ATOM 1155 O THR A 120 -2.699 8.908 -0.362 1.00 3.34 O ATOM 1156 CB THR A 120 -0.430 6.921 -1.663 1.00 2.24 C ATOM 1157 OG1 THR A 120 0.956 6.565 -1.792 1.00 62.21 O ATOM 1158 CG2 THR A 120 -0.828 7.826 -2.821 1.00 34.42 C ATOM 0 H THR A 120 0.127 5.883 0.535 1.00 0.32 H new ATOM 0 HA THR A 120 -0.167 8.594 -0.343 1.00 34.51 H new ATOM 0 HB THR A 120 -1.048 6.024 -1.693 1.00 2.24 H new ATOM 0 HG1 THR A 120 1.162 5.826 -1.183 1.00 62.21 H new ATOM 0 HG21 THR A 120 -0.655 7.307 -3.764 1.00 34.42 H new ATOM 0 HG22 THR A 120 -1.884 8.083 -2.736 1.00 34.42 H new ATOM 0 HG23 THR A 120 -0.230 8.737 -2.793 1.00 34.42 H new ATOM 1166 N ALA A 121 -2.815 6.827 0.473 1.00 3.15 N ATOM 1167 CA ALA A 121 -4.225 6.938 0.815 1.00 61.03 C ATOM 1168 C ALA A 121 -4.430 8.014 1.875 1.00 74.01 C ATOM 1169 O ALA A 121 -5.321 8.851 1.755 1.00 22.45 O ATOM 1170 CB ALA A 121 -4.761 5.602 1.301 1.00 72.22 C ATOM 0 H ALA A 121 -2.396 5.923 0.690 1.00 3.15 H new ATOM 0 HA ALA A 121 -4.777 7.224 -0.080 1.00 61.03 H new ATOM 0 HB1 ALA A 121 -5.817 5.703 1.552 1.00 72.22 H new ATOM 0 HB2 ALA A 121 -4.645 4.856 0.515 1.00 72.22 H new ATOM 0 HB3 ALA A 121 -4.206 5.287 2.185 1.00 72.22 H new ATOM 1176 N LEU A 122 -3.577 8.000 2.900 1.00 22.23 N ATOM 1177 CA LEU A 122 -3.661 8.973 3.986 1.00 53.23 C ATOM 1178 C LEU A 122 -3.568 10.399 3.459 1.00 42.42 C ATOM 1179 O LEU A 122 -4.405 11.241 3.779 1.00 1.11 O ATOM 1180 CB LEU A 122 -2.549 8.753 5.016 1.00 24.53 C ATOM 1181 CG LEU A 122 -2.529 7.390 5.706 1.00 52.11 C ATOM 1182 CD1 LEU A 122 -1.535 7.407 6.853 1.00 21.25 C ATOM 1183 CD2 LEU A 122 -3.914 7.009 6.202 1.00 54.24 C ATOM 0 H LEU A 122 -2.820 7.324 2.999 1.00 22.23 H new ATOM 0 HA LEU A 122 -4.630 8.828 4.464 1.00 53.23 H new ATOM 0 HB2 LEU A 122 -1.589 8.900 4.521 1.00 24.53 H new ATOM 0 HB3 LEU A 122 -2.634 9.524 5.782 1.00 24.53 H new ATOM 0 HG LEU A 122 -2.219 6.639 4.980 1.00 52.11 H new ATOM 0 HD11 LEU A 122 -1.526 6.432 7.341 1.00 21.25 H new ATOM 0 HD12 LEU A 122 -0.540 7.630 6.469 1.00 21.25 H new ATOM 0 HD13 LEU A 122 -1.825 8.171 7.574 1.00 21.25 H new ATOM 0 HD21 LEU A 122 -3.871 6.035 6.689 1.00 54.24 H new ATOM 0 HD22 LEU A 122 -4.263 7.756 6.915 1.00 54.24 H new ATOM 0 HD23 LEU A 122 -4.603 6.963 5.358 1.00 54.24 H new ATOM 1195 N ARG A 123 -2.557 10.653 2.632 1.00 0.45 N ATOM 1196 CA ARG A 123 -2.302 11.995 2.105 1.00 12.00 C ATOM 1197 C ARG A 123 -3.427 12.441 1.171 1.00 41.43 C ATOM 1198 O ARG A 123 -3.528 13.616 0.819 1.00 15.11 O ATOM 1199 CB ARG A 123 -0.955 12.025 1.372 1.00 61.05 C ATOM 1200 CG ARG A 123 -0.964 11.284 0.045 1.00 32.31 C ATOM 1201 CD ARG A 123 0.438 10.976 -0.456 1.00 70.12 C ATOM 1202 NE ARG A 123 1.234 12.179 -0.695 1.00 14.44 N ATOM 1203 CZ ARG A 123 1.596 12.604 -1.905 1.00 64.51 C ATOM 1204 NH1 ARG A 123 1.151 11.980 -2.992 1.00 73.41 N ATOM 1205 NH2 ARG A 123 2.397 13.653 -2.022 1.00 23.11 N ATOM 0 H ARG A 123 -1.897 9.945 2.310 1.00 0.45 H new ATOM 0 HA ARG A 123 -2.265 12.691 2.943 1.00 12.00 H new ATOM 0 HB2 ARG A 123 -0.670 13.062 1.197 1.00 61.05 H new ATOM 0 HB3 ARG A 123 -0.191 11.589 2.016 1.00 61.05 H new ATOM 0 HG2 ARG A 123 -1.520 10.353 0.156 1.00 32.31 H new ATOM 0 HG3 ARG A 123 -1.489 11.883 -0.699 1.00 32.31 H new ATOM 0 HD2 ARG A 123 0.949 10.347 0.273 1.00 70.12 H new ATOM 0 HD3 ARG A 123 0.370 10.402 -1.380 1.00 70.12 H new ATOM 0 HE ARG A 123 1.530 12.726 0.113 1.00 14.44 H new ATOM 0 HH11 ARG A 123 0.532 11.175 -2.900 1.00 73.41 H new ATOM 0 HH12 ARG A 123 1.429 12.307 -3.917 1.00 73.41 H new ATOM 0 HH21 ARG A 123 2.735 14.133 -1.187 1.00 23.11 H new ATOM 0 HH22 ARG A 123 2.676 13.981 -2.947 1.00 23.11 H new ATOM 1219 N SER A 124 -4.257 11.493 0.755 1.00 2.21 N ATOM 1220 CA SER A 124 -5.418 11.802 -0.061 1.00 40.24 C ATOM 1221 C SER A 124 -6.573 12.283 0.818 1.00 25.14 C ATOM 1222 O SER A 124 -7.414 13.072 0.379 1.00 22.14 O ATOM 1223 CB SER A 124 -5.845 10.569 -0.857 1.00 20.44 C ATOM 1224 OG SER A 124 -6.833 10.892 -1.824 1.00 63.04 O ATOM 0 H SER A 124 -4.145 10.502 0.971 1.00 2.21 H new ATOM 0 HA SER A 124 -5.152 12.598 -0.757 1.00 40.24 H new ATOM 0 HB2 SER A 124 -4.976 10.136 -1.353 1.00 20.44 H new ATOM 0 HB3 SER A 124 -6.234 9.812 -0.176 1.00 20.44 H new ATOM 0 HG SER A 124 -7.252 11.747 -1.591 1.00 63.04 H new ATOM 1230 N PHE A 125 -6.606 11.806 2.059 1.00 64.13 N ATOM 1231 CA PHE A 125 -7.664 12.180 2.992 1.00 73.45 C ATOM 1232 C PHE A 125 -7.301 13.467 3.710 1.00 75.53 C ATOM 1233 O PHE A 125 -8.029 14.459 3.642 1.00 4.24 O ATOM 1234 CB PHE A 125 -7.907 11.079 4.022 1.00 43.31 C ATOM 1235 CG PHE A 125 -8.364 9.775 3.436 1.00 71.21 C ATOM 1236 CD1 PHE A 125 -9.511 9.706 2.656 1.00 64.33 C ATOM 1237 CD2 PHE A 125 -7.660 8.612 3.690 1.00 41.34 C ATOM 1238 CE1 PHE A 125 -9.943 8.496 2.146 1.00 60.15 C ATOM 1239 CE2 PHE A 125 -8.085 7.405 3.177 1.00 23.12 C ATOM 1240 CZ PHE A 125 -9.226 7.348 2.407 1.00 44.42 C ATOM 0 H PHE A 125 -5.914 11.161 2.441 1.00 64.13 H new ATOM 0 HA PHE A 125 -8.577 12.327 2.415 1.00 73.45 H new ATOM 0 HB2 PHE A 125 -6.986 10.910 4.580 1.00 43.31 H new ATOM 0 HB3 PHE A 125 -8.654 11.425 4.737 1.00 43.31 H new ATOM 0 HD1 PHE A 125 -10.070 10.606 2.446 1.00 64.33 H new ATOM 0 HD2 PHE A 125 -6.767 8.650 4.297 1.00 41.34 H new ATOM 0 HE1 PHE A 125 -10.839 8.450 1.545 1.00 60.15 H new ATOM 0 HE2 PHE A 125 -7.524 6.505 3.379 1.00 23.12 H new ATOM 0 HZ PHE A 125 -9.559 6.402 2.007 1.00 44.42 H new ATOM 1250 N ILE A 126 -6.174 13.448 4.400 1.00 20.11 N ATOM 1251 CA ILE A 126 -5.697 14.629 5.087 1.00 24.52 C ATOM 1252 C ILE A 126 -4.413 15.112 4.437 1.00 33.20 C ATOM 1253 O ILE A 126 -3.493 14.334 4.179 1.00 62.24 O ATOM 1254 CB ILE A 126 -5.478 14.423 6.613 1.00 40.00 C ATOM 1255 CG1 ILE A 126 -4.305 13.469 6.918 1.00 23.21 C ATOM 1256 CG2 ILE A 126 -6.758 13.918 7.266 1.00 14.43 C ATOM 1257 CD1 ILE A 126 -4.631 11.996 6.779 1.00 64.32 C ATOM 0 H ILE A 126 -5.575 12.628 4.498 1.00 20.11 H new ATOM 0 HA ILE A 126 -6.481 15.381 4.994 1.00 24.52 H new ATOM 0 HB ILE A 126 -5.216 15.394 7.034 1.00 40.00 H new ATOM 0 HG12 ILE A 126 -3.478 13.708 6.250 1.00 23.21 H new ATOM 0 HG13 ILE A 126 -3.958 13.656 7.934 1.00 23.21 H new ATOM 0 HG21 ILE A 126 -6.591 13.778 8.334 1.00 14.43 H new ATOM 0 HG22 ILE A 126 -7.555 14.646 7.116 1.00 14.43 H new ATOM 0 HG23 ILE A 126 -7.046 12.968 6.816 1.00 14.43 H new ATOM 0 HD11 ILE A 126 -3.746 11.404 7.013 1.00 64.32 H new ATOM 0 HD12 ILE A 126 -5.435 11.735 7.467 1.00 64.32 H new ATOM 0 HD13 ILE A 126 -4.947 11.788 5.757 1.00 64.32 H new