USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 402 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 MET CE :methyl -162:sc= -1.03 (180deg=-1.4) USER MOD Set 1.2: A 40 CYS SG : rot -140:sc= -1.96 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot -10:sc= -1.52 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 30:sc= -0.0313 USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00607 USER MOD Single : A 22 SER OG : rot -77:sc= -0.591 USER MOD Single : A 24 GLN : amide:sc= -0.345 X(o=-0.35,f=-0.5) USER MOD Single : A 26 GLN : amide:sc= -4.39! C(o=-4.4!,f=-4.2!) USER MOD Single : A 27 THR OG1 : rot 83:sc= 1.2 USER MOD Single : A 30 SER OG : rot -87:sc= 0.493 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -1.23 K(o=-1.2,f=-10!) USER MOD Single : A 53 SER OG : rot -174:sc= -1.33 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 -5.200 11.740 -0.136 1.00 0.00 N ATOM 16 CA VAL A 2 -5.650 10.368 0.053 1.00 0.00 C ATOM 17 C VAL A 2 -4.481 9.450 0.395 1.00 0.00 C ATOM 18 O VAL A 2 -3.375 9.620 -0.115 1.00 0.00 O ATOM 19 CB VAL A 2 -6.362 9.831 -1.204 1.00 0.00 C ATOM 20 CG1 VAL A 2 -6.906 8.431 -0.959 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.475 10.775 -1.630 1.00 0.00 C ATOM 0 HA VAL A 2 -6.356 10.377 0.883 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.633 9.774 -2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.405 8.072 -1.859 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.085 7.760 -0.707 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.619 8.457 -0.135 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.967 10.380 -2.519 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.203 10.867 -0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.055 11.756 -1.853 1.00 0.00 H new ATOM 31 N MET A 3 -4.737 8.475 1.261 1.00 0.00 N ATOM 32 CA MET A 3 -3.710 7.525 1.672 1.00 0.00 C ATOM 33 C MET A 3 -4.187 6.093 1.455 1.00 0.00 C ATOM 34 O MET A 3 -5.382 5.848 1.294 1.00 0.00 O ATOM 35 CB MET A 3 -3.345 7.738 3.140 1.00 0.00 C ATOM 36 CG MET A 3 -2.635 9.055 3.406 1.00 0.00 C ATOM 37 SD MET A 3 -2.269 9.304 5.154 1.00 0.00 S ATOM 38 CE MET A 3 -1.042 10.607 5.061 1.00 0.00 C ATOM 0 H MET A 3 -5.649 8.322 1.692 1.00 0.00 H new ATOM 0 HA MET A 3 -2.824 7.694 1.061 1.00 0.00 H new ATOM 0 HB2 MET A 3 -4.253 7.697 3.741 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.707 6.918 3.470 1.00 0.00 H new ATOM 0 HG2 MET A 3 -1.706 9.084 2.836 1.00 0.00 H new ATOM 0 HG3 MET A 3 -3.255 9.877 3.048 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.716 10.872 6.067 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.186 10.260 4.482 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.477 11.482 4.578 1.00 0.00 H new ATOM 48 N TRP A 4 -3.250 5.151 1.444 1.00 0.00 N ATOM 49 CA TRP A 4 -3.593 3.749 1.236 1.00 0.00 C ATOM 50 C TRP A 4 -2.687 2.820 2.032 1.00 0.00 C ATOM 51 O TRP A 4 -1.490 2.724 1.764 1.00 0.00 O ATOM 52 CB TRP A 4 -3.502 3.398 -0.245 1.00 0.00 C ATOM 53 CG TRP A 4 -4.481 4.145 -1.094 1.00 0.00 C ATOM 54 CD1 TRP A 4 -4.418 5.458 -1.462 1.00 0.00 C ATOM 55 CD2 TRP A 4 -5.675 3.619 -1.678 1.00 0.00 C ATOM 56 NE1 TRP A 4 -5.501 5.780 -2.242 1.00 0.00 N ATOM 57 CE2 TRP A 4 -6.288 4.668 -2.389 1.00 0.00 C ATOM 58 CE3 TRP A 4 -6.284 2.362 -1.671 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -7.481 4.497 -3.085 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -7.468 2.194 -2.361 1.00 0.00 C ATOM 61 CH2 TRP A 4 -8.055 3.255 -3.060 1.00 0.00 C ATOM 0 H TRP A 4 -2.255 5.331 1.576 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.615 3.610 1.587 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.492 3.607 -0.599 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.668 2.328 -0.368 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.632 6.143 -1.181 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.689 6.697 -2.646 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.837 1.537 -1.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.937 5.314 -3.625 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.949 1.227 -2.361 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.981 3.090 -3.591 1.00 0.00 H new ATOM 72 N GLU A 5 -3.273 2.119 2.997 1.00 0.00 N ATOM 73 CA GLU A 5 -2.524 1.178 3.819 1.00 0.00 C ATOM 74 C GLU A 5 -2.159 -0.055 3.002 1.00 0.00 C ATOM 75 O GLU A 5 -2.793 -0.338 1.989 1.00 0.00 O ATOM 76 CB GLU A 5 -3.341 0.764 5.047 1.00 0.00 C ATOM 77 CG GLU A 5 -4.649 0.071 4.703 1.00 0.00 C ATOM 78 CD GLU A 5 -4.888 -1.173 5.536 1.00 0.00 C ATOM 79 OE1 GLU A 5 -4.048 -2.095 5.481 1.00 0.00 O ATOM 80 OE2 GLU A 5 -5.916 -1.224 6.243 1.00 0.00 O ATOM 0 H GLU A 5 -4.264 2.185 3.228 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.611 1.668 4.157 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.739 0.099 5.666 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.555 1.649 5.646 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.474 0.767 4.852 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.646 -0.199 3.647 1.00 0.00 H new ATOM 87 N TYR A 6 -1.141 -0.786 3.442 1.00 0.00 N ATOM 88 CA TYR A 6 -0.711 -1.987 2.736 1.00 0.00 C ATOM 89 C TYR A 6 -0.207 -3.047 3.715 1.00 0.00 C ATOM 90 O TYR A 6 0.536 -2.741 4.649 1.00 0.00 O ATOM 91 CB TYR A 6 0.376 -1.652 1.705 1.00 0.00 C ATOM 92 CG TYR A 6 1.777 -1.579 2.275 1.00 0.00 C ATOM 93 CD1 TYR A 6 2.505 -2.735 2.527 1.00 0.00 C ATOM 94 CD2 TYR A 6 2.371 -0.354 2.559 1.00 0.00 C ATOM 95 CE1 TYR A 6 3.784 -2.675 3.045 1.00 0.00 C ATOM 96 CE2 TYR A 6 3.651 -0.287 3.077 1.00 0.00 C ATOM 97 CZ TYR A 6 4.353 -1.449 3.318 1.00 0.00 C ATOM 98 OH TYR A 6 5.626 -1.386 3.833 1.00 0.00 O ATOM 0 H TYR A 6 -0.601 -0.570 4.280 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.575 -2.392 2.209 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.356 -2.404 0.917 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.136 -0.696 1.239 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.063 -3.697 2.314 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.824 0.558 2.372 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.336 -3.584 3.235 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.099 0.672 3.292 1.00 0.00 H new ATOM 0 HH TYR A 6 5.918 -2.284 4.095 1.00 0.00 H new ATOM 108 N LYS A 7 -0.609 -4.291 3.485 1.00 0.00 N ATOM 109 CA LYS A 7 -0.196 -5.401 4.333 1.00 0.00 C ATOM 110 C LYS A 7 0.417 -6.510 3.485 1.00 0.00 C ATOM 111 O LYS A 7 -0.218 -7.023 2.565 1.00 0.00 O ATOM 112 CB LYS A 7 -1.386 -5.943 5.128 1.00 0.00 C ATOM 113 CG LYS A 7 -1.034 -7.105 6.043 1.00 0.00 C ATOM 114 CD LYS A 7 -2.284 -7.802 6.560 1.00 0.00 C ATOM 115 CE LYS A 7 -2.982 -6.978 7.631 1.00 0.00 C ATOM 116 NZ LYS A 7 -3.126 -7.731 8.906 1.00 0.00 N ATOM 0 H LYS A 7 -1.223 -4.556 2.715 1.00 0.00 H new ATOM 0 HA LYS A 7 0.553 -5.038 5.036 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.809 -5.136 5.727 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.161 -6.263 4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.414 -7.820 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.444 -6.742 6.884 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.970 -7.980 5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.016 -8.777 6.967 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.416 -6.064 7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.967 -6.678 7.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.606 -7.134 9.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.687 -8.591 8.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.185 -7.995 9.261 1.00 0.00 H new ATOM 130 N TRP A 8 1.656 -6.874 3.796 1.00 0.00 N ATOM 131 CA TRP A 8 2.352 -7.920 3.056 1.00 0.00 C ATOM 132 C TRP A 8 1.523 -9.198 3.009 1.00 0.00 C ATOM 133 O TRP A 8 1.363 -9.811 1.954 1.00 0.00 O ATOM 134 CB TRP A 8 3.709 -8.211 3.697 1.00 0.00 C ATOM 135 CG TRP A 8 4.705 -7.103 3.530 1.00 0.00 C ATOM 136 CD1 TRP A 8 5.269 -6.353 4.523 1.00 0.00 C ATOM 137 CD2 TRP A 8 5.256 -6.621 2.299 1.00 0.00 C ATOM 138 NE1 TRP A 8 6.140 -5.437 3.984 1.00 0.00 N ATOM 139 CE2 TRP A 8 6.150 -5.581 2.623 1.00 0.00 C ATOM 140 CE3 TRP A 8 5.085 -6.966 0.955 1.00 0.00 C ATOM 141 CZ2 TRP A 8 6.867 -4.887 1.653 1.00 0.00 C ATOM 142 CZ3 TRP A 8 5.798 -6.276 -0.006 1.00 0.00 C ATOM 143 CH2 TRP A 8 6.680 -5.247 0.347 1.00 0.00 C ATOM 0 H TRP A 8 2.199 -6.461 4.555 1.00 0.00 H new ATOM 0 HA TRP A 8 2.504 -7.566 2.037 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.565 -8.401 4.761 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.118 -9.123 3.263 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.061 -6.464 5.577 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.690 -4.760 4.512 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.407 -7.758 0.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.547 -4.092 1.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.673 -6.534 -1.047 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.224 -4.727 -0.428 1.00 0.00 H new ATOM 154 N GLU A 9 1.000 -9.592 4.163 1.00 0.00 N ATOM 155 CA GLU A 9 0.186 -10.797 4.262 1.00 0.00 C ATOM 156 C GLU A 9 -1.294 -10.446 4.388 1.00 0.00 C ATOM 157 O GLU A 9 -1.672 -9.276 4.333 1.00 0.00 O ATOM 158 CB GLU A 9 0.629 -11.637 5.463 1.00 0.00 C ATOM 159 CG GLU A 9 1.508 -12.819 5.086 1.00 0.00 C ATOM 160 CD GLU A 9 2.121 -13.497 6.294 1.00 0.00 C ATOM 161 OE1 GLU A 9 3.223 -13.085 6.712 1.00 0.00 O ATOM 162 OE2 GLU A 9 1.500 -14.443 6.824 1.00 0.00 O ATOM 0 H GLU A 9 1.125 -9.094 5.044 1.00 0.00 H new ATOM 0 HA GLU A 9 0.325 -11.377 3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.171 -11.000 6.162 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.255 -12.004 5.985 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.916 -13.544 4.528 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.303 -12.479 4.422 1.00 0.00 H new ATOM 226 N GLU A 15 1.353 -7.201 10.111 1.00 0.00 N ATOM 227 CA GLU A 15 1.439 -5.783 10.434 1.00 0.00 C ATOM 228 C GLU A 15 0.462 -4.972 9.592 1.00 0.00 C ATOM 229 O GLU A 15 -0.310 -5.526 8.811 1.00 0.00 O ATOM 230 CB GLU A 15 2.865 -5.275 10.215 1.00 0.00 C ATOM 231 CG GLU A 15 3.768 -5.451 11.425 1.00 0.00 C ATOM 232 CD GLU A 15 3.191 -4.822 12.679 1.00 0.00 C ATOM 233 OE1 GLU A 15 3.463 -3.627 12.923 1.00 0.00 O ATOM 234 OE2 GLU A 15 2.468 -5.523 13.416 1.00 0.00 O ATOM 0 HA GLU A 15 1.174 -5.658 11.484 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.302 -5.801 9.366 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.828 -4.218 9.950 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.933 -6.514 11.599 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.741 -5.007 11.215 1.00 0.00 H new ATOM 241 N LEU A 16 0.504 -3.658 9.759 1.00 0.00 N ATOM 242 CA LEU A 16 -0.379 -2.765 9.017 1.00 0.00 C ATOM 243 C LEU A 16 0.314 -1.443 8.709 1.00 0.00 C ATOM 244 O LEU A 16 0.372 -0.549 9.554 1.00 0.00 O ATOM 245 CB LEU A 16 -1.663 -2.510 9.809 1.00 0.00 C ATOM 246 CG LEU A 16 -2.927 -2.364 8.961 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.769 -1.231 7.957 1.00 0.00 C ATOM 248 CD2 LEU A 16 -3.242 -3.670 8.248 1.00 0.00 C ATOM 0 H LEU A 16 1.140 -3.185 10.401 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.632 -3.248 8.073 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.808 -3.331 10.512 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.533 -1.603 10.400 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.760 -2.123 9.622 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.678 -1.142 7.363 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.590 -0.296 8.488 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.925 -1.442 7.300 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.144 -3.549 7.649 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.409 -3.940 7.599 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.399 -4.458 8.985 1.00 0.00 H new ATOM 260 N TYR A 17 0.833 -1.325 7.492 1.00 0.00 N ATOM 261 CA TYR A 17 1.518 -0.110 7.068 1.00 0.00 C ATOM 262 C TYR A 17 0.761 0.561 5.927 1.00 0.00 C ATOM 263 O TYR A 17 -0.404 0.255 5.678 1.00 0.00 O ATOM 264 CB TYR A 17 2.946 -0.432 6.619 1.00 0.00 C ATOM 265 CG TYR A 17 3.782 -1.123 7.668 1.00 0.00 C ATOM 266 CD1 TYR A 17 4.194 -0.448 8.809 1.00 0.00 C ATOM 267 CD2 TYR A 17 4.171 -2.445 7.511 1.00 0.00 C ATOM 268 CE1 TYR A 17 4.969 -1.072 9.767 1.00 0.00 C ATOM 269 CE2 TYR A 17 4.947 -3.078 8.462 1.00 0.00 C ATOM 270 CZ TYR A 17 5.344 -2.388 9.589 1.00 0.00 C ATOM 271 OH TYR A 17 6.117 -3.015 10.539 1.00 0.00 O ATOM 0 H TYR A 17 0.792 -2.056 6.782 1.00 0.00 H new ATOM 0 HA TYR A 17 1.556 0.573 7.917 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.902 -1.063 5.731 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.441 0.494 6.328 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.904 0.583 8.950 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.862 -2.988 6.630 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.280 -0.533 10.650 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.242 -4.108 8.324 1.00 0.00 H new ATOM 0 HH TYR A 17 5.927 -2.631 11.421 1.00 0.00 H new ATOM 281 N GLY A 18 1.436 1.469 5.230 1.00 0.00 N ATOM 282 CA GLY A 18 0.825 2.157 4.118 1.00 0.00 C ATOM 283 C GLY A 18 0.062 3.414 4.510 1.00 0.00 C ATOM 284 O GLY A 18 -0.876 3.796 3.815 1.00 0.00 O ATOM 0 H GLY A 18 2.401 1.739 5.420 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.600 2.424 3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.143 1.474 3.612 1.00 0.00 H new ATOM 288 N PRO A 19 0.438 4.107 5.602 1.00 0.00 N ATOM 289 CA PRO A 19 -0.245 5.331 6.006 1.00 0.00 C ATOM 290 C PRO A 19 0.245 6.539 5.209 1.00 0.00 C ATOM 291 O PRO A 19 0.117 7.683 5.647 1.00 0.00 O ATOM 292 CB PRO A 19 0.136 5.463 7.475 1.00 0.00 C ATOM 293 CG PRO A 19 1.498 4.868 7.555 1.00 0.00 C ATOM 294 CD PRO A 19 1.551 3.778 6.514 1.00 0.00 C ATOM 0 HA PRO A 19 -1.321 5.291 5.834 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.138 6.505 7.794 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.568 4.934 8.118 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.262 5.622 7.367 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.687 4.464 8.550 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.507 3.770 5.991 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.424 2.792 6.961 1.00 0.00 H new ATOM 302 N PHE A 20 0.813 6.269 4.035 1.00 0.00 N ATOM 303 CA PHE A 20 1.335 7.313 3.164 1.00 0.00 C ATOM 304 C PHE A 20 0.288 7.727 2.138 1.00 0.00 C ATOM 305 O PHE A 20 -0.708 7.030 1.936 1.00 0.00 O ATOM 306 CB PHE A 20 2.599 6.823 2.449 1.00 0.00 C ATOM 307 CG PHE A 20 3.391 5.811 3.233 1.00 0.00 C ATOM 308 CD1 PHE A 20 3.069 4.463 3.176 1.00 0.00 C ATOM 309 CD2 PHE A 20 4.460 6.207 4.022 1.00 0.00 C ATOM 310 CE1 PHE A 20 3.798 3.530 3.890 1.00 0.00 C ATOM 311 CE2 PHE A 20 5.191 5.278 4.739 1.00 0.00 C ATOM 312 CZ PHE A 20 4.859 3.940 4.672 1.00 0.00 C ATOM 0 H PHE A 20 0.923 5.325 3.665 1.00 0.00 H new ATOM 0 HA PHE A 20 1.585 8.179 3.777 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.316 6.386 1.492 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.237 7.680 2.232 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.239 4.138 2.566 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.725 7.253 4.077 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.538 2.483 3.836 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.021 5.599 5.351 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.430 3.214 5.232 1.00 0.00 H new ATOM 322 N THR A 21 0.520 8.860 1.487 1.00 0.00 N ATOM 323 CA THR A 21 -0.403 9.361 0.477 1.00 0.00 C ATOM 324 C THR A 21 -0.396 8.462 -0.752 1.00 0.00 C ATOM 325 O THR A 21 0.637 7.892 -1.105 1.00 0.00 O ATOM 326 CB THR A 21 -0.032 10.791 0.080 1.00 0.00 C ATOM 327 OG1 THR A 21 1.193 10.812 -0.631 1.00 0.00 O ATOM 328 CG2 THR A 21 0.107 11.723 1.264 1.00 0.00 C ATOM 0 H THR A 21 1.339 9.449 1.640 1.00 0.00 H new ATOM 0 HA THR A 21 -1.406 9.360 0.903 1.00 0.00 H new ATOM 0 HB THR A 21 -0.855 11.142 -0.543 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.412 11.735 -0.878 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.371 12.721 0.913 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.838 11.767 1.805 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.888 11.354 1.928 1.00 0.00 H new ATOM 336 N SER A 22 -1.549 8.342 -1.408 1.00 0.00 N ATOM 337 CA SER A 22 -1.668 7.515 -2.607 1.00 0.00 C ATOM 338 C SER A 22 -0.496 7.776 -3.546 1.00 0.00 C ATOM 339 O SER A 22 -0.045 6.885 -4.265 1.00 0.00 O ATOM 340 CB SER A 22 -2.990 7.798 -3.323 1.00 0.00 C ATOM 341 OG SER A 22 -3.905 8.457 -2.464 1.00 0.00 O ATOM 0 H SER A 22 -2.413 8.807 -1.130 1.00 0.00 H new ATOM 0 HA SER A 22 -1.652 6.467 -2.307 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.806 8.413 -4.204 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.425 6.862 -3.673 1.00 0.00 H new ATOM 0 HG SER A 22 -4.293 7.808 -1.840 1.00 0.00 H new ATOM 347 N ALA A 23 -0.002 9.009 -3.514 1.00 0.00 N ATOM 348 CA ALA A 23 1.127 9.406 -4.339 1.00 0.00 C ATOM 349 C ALA A 23 2.367 8.602 -3.968 1.00 0.00 C ATOM 350 O ALA A 23 3.029 8.024 -4.831 1.00 0.00 O ATOM 351 CB ALA A 23 1.391 10.893 -4.169 1.00 0.00 C ATOM 0 H ALA A 23 -0.370 9.753 -2.921 1.00 0.00 H new ATOM 0 HA ALA A 23 0.888 9.205 -5.383 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.238 11.185 -4.789 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.508 11.456 -4.472 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.616 11.105 -3.124 1.00 0.00 H new ATOM 357 N GLN A 24 2.670 8.567 -2.674 1.00 0.00 N ATOM 358 CA GLN A 24 3.825 7.831 -2.176 1.00 0.00 C ATOM 359 C GLN A 24 3.631 6.334 -2.371 1.00 0.00 C ATOM 360 O GLN A 24 4.574 5.606 -2.681 1.00 0.00 O ATOM 361 CB GLN A 24 4.056 8.142 -0.696 1.00 0.00 C ATOM 362 CG GLN A 24 5.484 7.896 -0.238 1.00 0.00 C ATOM 363 CD GLN A 24 6.503 8.635 -1.084 1.00 0.00 C ATOM 364 OE1 GLN A 24 6.276 9.771 -1.499 1.00 0.00 O ATOM 365 NE2 GLN A 24 7.633 7.989 -1.346 1.00 0.00 N ATOM 0 H GLN A 24 2.130 9.041 -1.950 1.00 0.00 H new ATOM 0 HA GLN A 24 4.701 8.145 -2.743 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.797 9.184 -0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.381 7.532 -0.096 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.587 8.206 0.802 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.694 6.827 -0.274 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.779 7.048 -0.981 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.355 8.434 -1.912 1.00 0.00 H new ATOM 374 N MET A 25 2.396 5.886 -2.195 1.00 0.00 N ATOM 375 CA MET A 25 2.065 4.476 -2.356 1.00 0.00 C ATOM 376 C MET A 25 2.190 4.063 -3.817 1.00 0.00 C ATOM 377 O MET A 25 2.861 3.084 -4.139 1.00 0.00 O ATOM 378 CB MET A 25 0.646 4.198 -1.853 1.00 0.00 C ATOM 379 CG MET A 25 0.574 3.903 -0.363 1.00 0.00 C ATOM 380 SD MET A 25 1.564 2.472 0.114 1.00 0.00 S ATOM 381 CE MET A 25 1.127 1.306 -1.173 1.00 0.00 C ATOM 0 H MET A 25 1.606 6.478 -1.940 1.00 0.00 H new ATOM 0 HA MET A 25 2.768 3.890 -1.764 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.016 5.059 -2.075 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.234 3.352 -2.403 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.915 4.777 0.193 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.465 3.731 -0.081 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.391 0.297 -0.855 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.055 1.358 -1.362 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.669 1.552 -2.086 1.00 0.00 H new ATOM 391 N GLN A 26 1.546 4.822 -4.700 1.00 0.00 N ATOM 392 CA GLN A 26 1.596 4.537 -6.130 1.00 0.00 C ATOM 393 C GLN A 26 3.042 4.449 -6.606 1.00 0.00 C ATOM 394 O GLN A 26 3.364 3.680 -7.511 1.00 0.00 O ATOM 395 CB GLN A 26 0.848 5.618 -6.917 1.00 0.00 C ATOM 396 CG GLN A 26 0.902 5.426 -8.426 1.00 0.00 C ATOM 397 CD GLN A 26 0.625 3.994 -8.846 1.00 0.00 C ATOM 398 OE1 GLN A 26 -0.117 3.273 -8.182 1.00 0.00 O ATOM 399 NE2 GLN A 26 1.226 3.575 -9.952 1.00 0.00 N ATOM 0 H GLN A 26 0.985 5.637 -4.451 1.00 0.00 H new ATOM 0 HA GLN A 26 1.111 3.577 -6.306 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.194 5.631 -6.599 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.269 6.592 -6.669 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.174 6.086 -8.898 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.885 5.723 -8.791 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.834 4.207 -10.473 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.080 2.621 -10.282 1.00 0.00 H new ATOM 408 N THR A 27 3.909 5.238 -5.981 1.00 0.00 N ATOM 409 CA THR A 27 5.322 5.246 -6.330 1.00 0.00 C ATOM 410 C THR A 27 5.957 3.894 -6.024 1.00 0.00 C ATOM 411 O THR A 27 6.594 3.287 -6.883 1.00 0.00 O ATOM 412 CB THR A 27 6.051 6.351 -5.564 1.00 0.00 C ATOM 413 OG1 THR A 27 5.418 7.604 -5.767 1.00 0.00 O ATOM 414 CG2 THR A 27 7.503 6.502 -5.964 1.00 0.00 C ATOM 0 H THR A 27 3.656 5.880 -5.230 1.00 0.00 H new ATOM 0 HA THR A 27 5.410 5.439 -7.399 1.00 0.00 H new ATOM 0 HB THR A 27 6.009 6.051 -4.517 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.658 7.690 -5.154 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.959 7.303 -5.382 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.032 5.568 -5.773 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.565 6.744 -7.025 1.00 0.00 H new ATOM 422 N TRP A 28 5.772 3.426 -4.793 1.00 0.00 N ATOM 423 CA TRP A 28 6.320 2.145 -4.368 1.00 0.00 C ATOM 424 C TRP A 28 5.691 0.996 -5.151 1.00 0.00 C ATOM 425 O TRP A 28 6.379 0.066 -5.571 1.00 0.00 O ATOM 426 CB TRP A 28 6.086 1.946 -2.871 1.00 0.00 C ATOM 427 CG TRP A 28 7.054 2.704 -2.012 1.00 0.00 C ATOM 428 CD1 TRP A 28 8.409 2.773 -2.168 1.00 0.00 C ATOM 429 CD2 TRP A 28 6.740 3.498 -0.863 1.00 0.00 C ATOM 430 NE1 TRP A 28 8.956 3.565 -1.186 1.00 0.00 N ATOM 431 CE2 TRP A 28 7.953 4.022 -0.373 1.00 0.00 C ATOM 432 CE3 TRP A 28 5.552 3.819 -0.202 1.00 0.00 C ATOM 433 CZ2 TRP A 28 8.008 4.848 0.747 1.00 0.00 C ATOM 434 CZ3 TRP A 28 5.608 4.639 0.910 1.00 0.00 C ATOM 435 CH2 TRP A 28 6.829 5.146 1.374 1.00 0.00 C ATOM 0 H TRP A 28 5.245 3.918 -4.071 1.00 0.00 H new ATOM 0 HA TRP A 28 7.392 2.149 -4.567 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.071 2.258 -2.625 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.158 0.884 -2.637 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.969 2.278 -2.948 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.948 3.778 -1.080 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.606 3.433 -0.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.948 5.239 1.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.696 4.893 1.429 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.840 5.785 2.244 1.00 0.00 H new ATOM 446 N VAL A 29 4.377 1.068 -5.343 1.00 0.00 N ATOM 447 CA VAL A 29 3.649 0.037 -6.073 1.00 0.00 C ATOM 448 C VAL A 29 4.091 -0.021 -7.535 1.00 0.00 C ATOM 449 O VAL A 29 4.078 -1.085 -8.155 1.00 0.00 O ATOM 450 CB VAL A 29 2.125 0.278 -6.011 1.00 0.00 C ATOM 451 CG1 VAL A 29 1.375 -0.751 -6.843 1.00 0.00 C ATOM 452 CG2 VAL A 29 1.638 0.254 -4.571 1.00 0.00 C ATOM 0 H VAL A 29 3.794 1.832 -5.002 1.00 0.00 H new ATOM 0 HA VAL A 29 3.878 -0.915 -5.594 1.00 0.00 H new ATOM 0 HB VAL A 29 1.923 1.264 -6.429 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.304 -0.558 -6.782 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.697 -0.683 -7.882 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.586 -1.750 -6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.562 0.426 -4.548 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.860 -0.717 -4.128 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.142 1.036 -4.003 1.00 0.00 H new ATOM 462 N SER A 30 4.473 1.128 -8.081 1.00 0.00 N ATOM 463 CA SER A 30 4.910 1.205 -9.472 1.00 0.00 C ATOM 464 C SER A 30 6.431 1.151 -9.583 1.00 0.00 C ATOM 465 O SER A 30 6.972 0.649 -10.568 1.00 0.00 O ATOM 466 CB SER A 30 4.387 2.488 -10.120 1.00 0.00 C ATOM 467 OG SER A 30 5.159 3.609 -9.726 1.00 0.00 O ATOM 0 H SER A 30 4.489 2.018 -7.583 1.00 0.00 H new ATOM 0 HA SER A 30 4.501 0.342 -9.997 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.413 2.388 -11.205 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.345 2.643 -9.839 1.00 0.00 H new ATOM 0 HG SER A 30 4.806 3.971 -8.886 1.00 0.00 H new ATOM 473 N GLU A 31 7.116 1.674 -8.572 1.00 0.00 N ATOM 474 CA GLU A 31 8.577 1.687 -8.562 1.00 0.00 C ATOM 475 C GLU A 31 9.144 0.286 -8.767 1.00 0.00 C ATOM 476 O GLU A 31 10.202 0.116 -9.373 1.00 0.00 O ATOM 477 CB GLU A 31 9.095 2.267 -7.245 1.00 0.00 C ATOM 478 CG GLU A 31 9.268 3.777 -7.271 1.00 0.00 C ATOM 479 CD GLU A 31 10.539 4.206 -7.980 1.00 0.00 C ATOM 480 OE1 GLU A 31 11.500 3.409 -8.008 1.00 0.00 O ATOM 481 OE2 GLU A 31 10.572 5.338 -8.506 1.00 0.00 O ATOM 0 H GLU A 31 6.685 2.095 -7.749 1.00 0.00 H new ATOM 0 HA GLU A 31 8.909 2.316 -9.388 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.404 2.003 -6.445 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.052 1.804 -7.005 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.409 4.229 -7.767 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.281 4.155 -6.249 1.00 0.00 H new ATOM 488 N GLY A 32 8.435 -0.714 -8.257 1.00 0.00 N ATOM 489 CA GLY A 32 8.885 -2.086 -8.394 1.00 0.00 C ATOM 490 C GLY A 32 8.549 -2.930 -7.181 1.00 0.00 C ATOM 491 O GLY A 32 8.406 -4.148 -7.285 1.00 0.00 O ATOM 0 H GLY A 32 7.557 -0.599 -7.751 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.427 -2.529 -9.279 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.963 -2.097 -8.553 1.00 0.00 H new ATOM 495 N TYR A 33 8.423 -2.281 -6.026 1.00 0.00 N ATOM 496 CA TYR A 33 8.100 -2.982 -4.787 1.00 0.00 C ATOM 497 C TYR A 33 6.807 -3.777 -4.935 1.00 0.00 C ATOM 498 O TYR A 33 6.036 -3.559 -5.869 1.00 0.00 O ATOM 499 CB TYR A 33 7.973 -1.989 -3.631 1.00 0.00 C ATOM 500 CG TYR A 33 9.245 -1.222 -3.348 1.00 0.00 C ATOM 501 CD1 TYR A 33 9.537 -0.048 -4.031 1.00 0.00 C ATOM 502 CD2 TYR A 33 10.154 -1.672 -2.398 1.00 0.00 C ATOM 503 CE1 TYR A 33 10.699 0.655 -3.776 1.00 0.00 C ATOM 504 CE2 TYR A 33 11.318 -0.974 -2.137 1.00 0.00 C ATOM 505 CZ TYR A 33 11.585 0.188 -2.829 1.00 0.00 C ATOM 506 OH TYR A 33 12.743 0.886 -2.572 1.00 0.00 O ATOM 0 H TYR A 33 8.539 -1.273 -5.923 1.00 0.00 H new ATOM 0 HA TYR A 33 8.911 -3.677 -4.570 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.175 -1.282 -3.857 1.00 0.00 H new ATOM 0 HB3 TYR A 33 7.676 -2.528 -2.731 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.845 0.321 -4.773 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.947 -2.582 -1.855 1.00 0.00 H new ATOM 0 HE1 TYR A 33 10.912 1.566 -4.316 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.014 -1.337 -1.395 1.00 0.00 H new ATOM 0 HH TYR A 33 13.257 0.423 -1.877 1.00 0.00 H new ATOM 516 N PHE A 34 6.577 -4.703 -4.009 1.00 0.00 N ATOM 517 CA PHE A 34 5.378 -5.531 -4.042 1.00 0.00 C ATOM 518 C PHE A 34 5.325 -6.345 -5.333 1.00 0.00 C ATOM 519 O PHE A 34 4.408 -6.192 -6.139 1.00 0.00 O ATOM 520 CB PHE A 34 4.122 -4.661 -3.914 1.00 0.00 C ATOM 521 CG PHE A 34 4.320 -3.423 -3.082 1.00 0.00 C ATOM 522 CD1 PHE A 34 5.103 -3.458 -1.939 1.00 0.00 C ATOM 523 CD2 PHE A 34 3.728 -2.225 -3.446 1.00 0.00 C ATOM 524 CE1 PHE A 34 5.291 -2.323 -1.175 1.00 0.00 C ATOM 525 CE2 PHE A 34 3.912 -1.086 -2.685 1.00 0.00 C ATOM 526 CZ PHE A 34 4.695 -1.134 -1.549 1.00 0.00 C ATOM 0 H PHE A 34 7.204 -4.898 -3.229 1.00 0.00 H new ATOM 0 HA PHE A 34 5.414 -6.219 -3.198 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.792 -4.368 -4.911 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.322 -5.257 -3.476 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.572 -4.384 -1.642 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.116 -2.180 -4.335 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.903 -2.365 -0.286 1.00 0.00 H new ATOM 0 HE2 PHE A 34 3.443 -0.159 -2.979 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.841 -0.244 -0.954 1.00 0.00 H new ATOM 536 N PRO A 35 6.319 -7.226 -5.547 1.00 0.00 N ATOM 537 CA PRO A 35 6.389 -8.064 -6.748 1.00 0.00 C ATOM 538 C PRO A 35 5.085 -8.805 -7.020 1.00 0.00 C ATOM 539 O PRO A 35 4.728 -9.050 -8.172 1.00 0.00 O ATOM 540 CB PRO A 35 7.507 -9.055 -6.425 1.00 0.00 C ATOM 541 CG PRO A 35 8.374 -8.343 -5.447 1.00 0.00 C ATOM 542 CD PRO A 35 7.455 -7.469 -4.636 1.00 0.00 C ATOM 0 HA PRO A 35 6.570 -7.471 -7.645 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.108 -9.977 -6.002 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.064 -9.329 -7.321 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.904 -9.050 -4.809 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.130 -7.746 -5.958 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.136 -7.964 -3.719 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.941 -6.538 -4.343 1.00 0.00 H new ATOM 550 N ASP A 36 4.379 -9.163 -5.954 1.00 0.00 N ATOM 551 CA ASP A 36 3.119 -9.881 -6.078 1.00 0.00 C ATOM 552 C ASP A 36 1.950 -9.041 -5.565 1.00 0.00 C ATOM 553 O ASP A 36 0.848 -9.553 -5.368 1.00 0.00 O ATOM 554 CB ASP A 36 3.200 -11.198 -5.308 1.00 0.00 C ATOM 555 CG ASP A 36 1.933 -12.023 -5.424 1.00 0.00 C ATOM 556 OD1 ASP A 36 1.688 -12.582 -6.515 1.00 0.00 O ATOM 557 OD2 ASP A 36 1.187 -12.111 -4.427 1.00 0.00 O ATOM 0 H ASP A 36 4.659 -8.967 -4.993 1.00 0.00 H new ATOM 0 HA ASP A 36 2.944 -10.088 -7.134 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.043 -11.780 -5.680 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.397 -10.988 -4.257 1.00 0.00 H new ATOM 562 N GLY A 37 2.192 -7.752 -5.345 1.00 0.00 N ATOM 563 CA GLY A 37 1.146 -6.879 -4.853 1.00 0.00 C ATOM 564 C GLY A 37 0.976 -6.983 -3.353 1.00 0.00 C ATOM 565 O GLY A 37 1.393 -7.967 -2.741 1.00 0.00 O ATOM 0 H GLY A 37 3.093 -7.299 -5.499 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.379 -5.848 -5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.205 -7.130 -5.342 1.00 0.00 H new ATOM 569 N VAL A 38 0.367 -5.968 -2.758 1.00 0.00 N ATOM 570 CA VAL A 38 0.149 -5.951 -1.320 1.00 0.00 C ATOM 571 C VAL A 38 -1.308 -5.653 -0.989 1.00 0.00 C ATOM 572 O VAL A 38 -2.054 -5.142 -1.824 1.00 0.00 O ATOM 573 CB VAL A 38 1.045 -4.908 -0.626 1.00 0.00 C ATOM 574 CG1 VAL A 38 2.465 -5.431 -0.487 1.00 0.00 C ATOM 575 CG2 VAL A 38 1.033 -3.595 -1.392 1.00 0.00 C ATOM 0 H VAL A 38 0.015 -5.146 -3.249 1.00 0.00 H new ATOM 0 HA VAL A 38 0.408 -6.943 -0.950 1.00 0.00 H new ATOM 0 HB VAL A 38 0.646 -4.726 0.372 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.083 -4.680 0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.460 -6.344 0.108 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.872 -5.645 -1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.672 -2.872 -0.885 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.404 -3.760 -2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.014 -3.210 -1.438 1.00 0.00 H new ATOM 585 N TYR A 39 -1.704 -5.972 0.238 1.00 0.00 N ATOM 586 CA TYR A 39 -3.068 -5.734 0.684 1.00 0.00 C ATOM 587 C TYR A 39 -3.313 -4.241 0.859 1.00 0.00 C ATOM 588 O TYR A 39 -3.250 -3.717 1.971 1.00 0.00 O ATOM 589 CB TYR A 39 -3.325 -6.473 1.999 1.00 0.00 C ATOM 590 CG TYR A 39 -4.410 -7.521 1.907 1.00 0.00 C ATOM 591 CD1 TYR A 39 -4.441 -8.424 0.851 1.00 0.00 C ATOM 592 CD2 TYR A 39 -5.400 -7.608 2.876 1.00 0.00 C ATOM 593 CE1 TYR A 39 -5.431 -9.384 0.764 1.00 0.00 C ATOM 594 CE2 TYR A 39 -6.394 -8.565 2.797 1.00 0.00 C ATOM 595 CZ TYR A 39 -6.405 -9.451 1.739 1.00 0.00 C ATOM 596 OH TYR A 39 -7.392 -10.405 1.656 1.00 0.00 O ATOM 0 H TYR A 39 -1.098 -6.396 0.940 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.757 -6.112 -0.072 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.400 -6.949 2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.597 -5.748 2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.680 -8.375 0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.393 -6.916 3.705 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.442 -10.078 -0.063 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.158 -8.619 3.559 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.998 -10.317 2.421 1.00 0.00 H new ATOM 606 N CYS A 40 -3.580 -3.560 -0.249 1.00 0.00 N ATOM 607 CA CYS A 40 -3.817 -2.123 -0.221 1.00 0.00 C ATOM 608 C CYS A 40 -5.258 -1.796 0.156 1.00 0.00 C ATOM 609 O CYS A 40 -6.188 -2.518 -0.204 1.00 0.00 O ATOM 610 CB CYS A 40 -3.482 -1.499 -1.576 1.00 0.00 C ATOM 611 SG CYS A 40 -1.776 -0.919 -1.717 1.00 0.00 S ATOM 0 H CYS A 40 -3.638 -3.980 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.164 -1.701 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.671 -2.233 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.156 -0.661 -1.755 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.754 0.211 -2.359 1.00 0.00 H new ATOM 617 N ARG A 41 -5.429 -0.697 0.883 1.00 0.00 N ATOM 618 CA ARG A 41 -6.743 -0.253 1.317 1.00 0.00 C ATOM 619 C ARG A 41 -6.655 1.159 1.897 1.00 0.00 C ATOM 620 O ARG A 41 -5.744 1.467 2.665 1.00 0.00 O ATOM 621 CB ARG A 41 -7.311 -1.230 2.353 1.00 0.00 C ATOM 622 CG ARG A 41 -8.345 -0.614 3.282 1.00 0.00 C ATOM 623 CD ARG A 41 -9.450 -1.601 3.623 1.00 0.00 C ATOM 624 NE ARG A 41 -10.502 -1.615 2.610 1.00 0.00 N ATOM 625 CZ ARG A 41 -11.324 -0.594 2.379 1.00 0.00 C ATOM 626 NH1 ARG A 41 -11.221 0.523 3.088 1.00 0.00 N ATOM 627 NH2 ARG A 41 -12.251 -0.689 1.435 1.00 0.00 N ATOM 0 H ARG A 41 -4.664 -0.094 1.185 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.414 -0.231 0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.763 -2.074 1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.491 -1.627 2.951 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.859 -0.281 4.199 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.778 0.269 2.811 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.026 -2.601 3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.881 -1.343 4.590 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.613 -2.457 2.046 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -10.509 0.602 3.814 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.854 1.302 2.907 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.334 -1.545 0.886 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.881 0.094 1.258 1.00 0.00 H new ATOM 641 N LYS A 42 -7.599 2.013 1.523 1.00 0.00 N ATOM 642 CA LYS A 42 -7.619 3.386 2.007 1.00 0.00 C ATOM 643 C LYS A 42 -7.742 3.424 3.527 1.00 0.00 C ATOM 644 O LYS A 42 -8.533 2.685 4.115 1.00 0.00 O ATOM 645 CB LYS A 42 -8.776 4.149 1.364 1.00 0.00 C ATOM 646 CG LYS A 42 -8.381 4.909 0.109 1.00 0.00 C ATOM 647 CD LYS A 42 -9.458 5.895 -0.309 1.00 0.00 C ATOM 648 CE LYS A 42 -10.336 5.327 -1.412 1.00 0.00 C ATOM 649 NZ LYS A 42 -11.579 6.123 -1.600 1.00 0.00 N ATOM 0 H LYS A 42 -8.360 1.779 0.886 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.679 3.863 1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.571 3.446 1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.185 4.851 2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.447 5.442 0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.198 4.204 -0.702 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.074 6.149 0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.993 6.819 -0.652 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.775 5.304 -2.346 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.598 4.296 -1.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.149 5.702 -2.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.128 6.124 -0.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.330 7.100 -1.854 1.00 0.00 H new ATOM 663 N LEU A 43 -6.953 4.288 4.157 1.00 0.00 N ATOM 664 CA LEU A 43 -6.972 4.421 5.609 1.00 0.00 C ATOM 665 C LEU A 43 -8.356 4.838 6.096 1.00 0.00 C ATOM 666 O LEU A 43 -9.045 4.071 6.769 1.00 0.00 O ATOM 667 CB LEU A 43 -5.932 5.443 6.072 1.00 0.00 C ATOM 668 CG LEU A 43 -4.595 5.409 5.327 1.00 0.00 C ATOM 669 CD1 LEU A 43 -3.685 6.507 5.839 1.00 0.00 C ATOM 670 CD2 LEU A 43 -3.922 4.055 5.483 1.00 0.00 C ATOM 0 H LEU A 43 -6.293 4.906 3.685 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.727 3.449 6.036 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.359 6.441 5.971 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.740 5.285 7.133 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.789 5.573 4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.737 6.474 5.302 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.158 7.476 5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.504 6.363 6.904 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.974 4.056 4.945 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.739 3.859 6.540 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.569 3.278 5.077 1.00 0.00 H new ATOM 753 N PHE A 50 -10.410 -5.454 1.368 1.00 0.00 N ATOM 754 CA PHE A 50 -9.118 -4.953 0.912 1.00 0.00 C ATOM 755 C PHE A 50 -9.006 -5.016 -0.609 1.00 0.00 C ATOM 756 O PHE A 50 -9.932 -5.458 -1.290 1.00 0.00 O ATOM 757 CB PHE A 50 -7.984 -5.756 1.553 1.00 0.00 C ATOM 758 CG PHE A 50 -7.403 -5.107 2.776 1.00 0.00 C ATOM 759 CD1 PHE A 50 -8.120 -5.065 3.961 1.00 0.00 C ATOM 760 CD2 PHE A 50 -6.140 -4.539 2.740 1.00 0.00 C ATOM 761 CE1 PHE A 50 -7.588 -4.469 5.089 1.00 0.00 C ATOM 762 CE2 PHE A 50 -5.602 -3.941 3.865 1.00 0.00 C ATOM 763 CZ PHE A 50 -6.326 -3.905 5.040 1.00 0.00 C ATOM 0 HA PHE A 50 -9.036 -3.909 1.216 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.356 -6.745 1.819 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.192 -5.901 0.818 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -9.106 -5.503 4.004 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -5.569 -4.563 1.823 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.157 -4.444 6.007 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -4.616 -3.502 3.824 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.908 -3.437 5.919 1.00 0.00 H new ATOM 773 N TYR A 51 -7.870 -4.570 -1.135 1.00 0.00 N ATOM 774 CA TYR A 51 -7.641 -4.577 -2.575 1.00 0.00 C ATOM 775 C TYR A 51 -6.149 -4.572 -2.887 1.00 0.00 C ATOM 776 O TYR A 51 -5.390 -3.781 -2.330 1.00 0.00 O ATOM 777 CB TYR A 51 -8.318 -3.366 -3.224 1.00 0.00 C ATOM 778 CG TYR A 51 -9.571 -3.715 -3.995 1.00 0.00 C ATOM 779 CD1 TYR A 51 -9.494 -4.344 -5.232 1.00 0.00 C ATOM 780 CD2 TYR A 51 -10.828 -3.413 -3.489 1.00 0.00 C ATOM 781 CE1 TYR A 51 -10.637 -4.663 -5.940 1.00 0.00 C ATOM 782 CE2 TYR A 51 -11.975 -3.732 -4.191 1.00 0.00 C ATOM 783 CZ TYR A 51 -11.874 -4.355 -5.416 1.00 0.00 C ATOM 784 OH TYR A 51 -13.014 -4.673 -6.119 1.00 0.00 O ATOM 0 H TYR A 51 -7.094 -4.199 -0.586 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.075 -5.489 -2.985 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.568 -2.641 -2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.610 -2.882 -3.897 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.527 -4.587 -5.646 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.911 -2.921 -2.531 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -10.561 -5.152 -6.900 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -12.946 -3.494 -3.782 1.00 0.00 H new ATOM 0 HH TYR A 51 -13.802 -4.389 -5.610 1.00 0.00 H new ATOM 794 N ASN A 52 -5.735 -5.461 -3.785 1.00 0.00 N ATOM 795 CA ASN A 52 -4.334 -5.559 -4.173 1.00 0.00 C ATOM 796 C ASN A 52 -3.866 -4.270 -4.841 1.00 0.00 C ATOM 797 O ASN A 52 -4.555 -3.718 -5.699 1.00 0.00 O ATOM 798 CB ASN A 52 -4.127 -6.744 -5.116 1.00 0.00 C ATOM 799 CG ASN A 52 -2.752 -7.365 -4.971 1.00 0.00 C ATOM 800 OD1 ASN A 52 -1.808 -6.713 -4.528 1.00 0.00 O ATOM 801 ND2 ASN A 52 -2.634 -8.636 -5.342 1.00 0.00 N ATOM 0 H ASN A 52 -6.351 -6.123 -4.257 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.741 -5.716 -3.272 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -4.887 -7.500 -4.917 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.267 -6.414 -6.145 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.733 -9.108 -5.264 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.444 -9.139 -5.704 1.00 0.00 H new ATOM 808 N SER A 53 -2.691 -3.793 -4.440 1.00 0.00 N ATOM 809 CA SER A 53 -2.131 -2.567 -4.998 1.00 0.00 C ATOM 810 C SER A 53 -2.035 -2.647 -6.519 1.00 0.00 C ATOM 811 O SER A 53 -2.054 -1.626 -7.206 1.00 0.00 O ATOM 812 CB SER A 53 -0.747 -2.297 -4.400 1.00 0.00 C ATOM 813 OG SER A 53 0.273 -2.919 -5.162 1.00 0.00 O ATOM 0 H SER A 53 -2.108 -4.237 -3.730 1.00 0.00 H new ATOM 0 HA SER A 53 -2.799 -1.745 -4.741 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.569 -1.222 -4.359 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.713 -2.665 -3.374 1.00 0.00 H new ATOM 0 HG SER A 53 1.134 -2.810 -4.707 1.00 0.00 H new ATOM 819 N LYS A 54 -1.933 -3.866 -7.040 1.00 0.00 N ATOM 820 CA LYS A 54 -1.836 -4.074 -8.480 1.00 0.00 C ATOM 821 C LYS A 54 -3.217 -4.096 -9.135 1.00 0.00 C ATOM 822 O LYS A 54 -3.336 -4.351 -10.334 1.00 0.00 O ATOM 823 CB LYS A 54 -1.098 -5.381 -8.777 1.00 0.00 C ATOM 824 CG LYS A 54 0.406 -5.291 -8.571 1.00 0.00 C ATOM 825 CD LYS A 54 1.169 -5.699 -9.822 1.00 0.00 C ATOM 826 CE LYS A 54 1.682 -7.127 -9.723 1.00 0.00 C ATOM 827 NZ LYS A 54 0.870 -8.068 -10.541 1.00 0.00 N ATOM 0 H LYS A 54 -1.915 -4.723 -6.487 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.275 -3.239 -8.900 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.498 -6.168 -8.137 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.298 -5.676 -9.807 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.676 -4.271 -8.296 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.699 -5.933 -7.740 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.519 -5.604 -10.692 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.008 -5.020 -9.975 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.720 -7.163 -10.053 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.667 -7.446 -8.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.253 -9.030 -10.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.116 -8.053 -10.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.905 -7.779 -11.539 1.00 0.00 H new ATOM 841 N ARG A 55 -4.259 -3.831 -8.349 1.00 0.00 N ATOM 842 CA ARG A 55 -5.622 -3.825 -8.868 1.00 0.00 C ATOM 843 C ARG A 55 -6.356 -2.534 -8.504 1.00 0.00 C ATOM 844 O ARG A 55 -7.548 -2.393 -8.778 1.00 0.00 O ATOM 845 CB ARG A 55 -6.395 -5.036 -8.338 1.00 0.00 C ATOM 846 CG ARG A 55 -6.826 -6.007 -9.425 1.00 0.00 C ATOM 847 CD ARG A 55 -8.135 -5.578 -10.067 1.00 0.00 C ATOM 848 NE ARG A 55 -8.821 -6.695 -10.712 1.00 0.00 N ATOM 849 CZ ARG A 55 -10.078 -6.644 -11.145 1.00 0.00 C ATOM 850 NH1 ARG A 55 -10.791 -5.533 -11.003 1.00 0.00 N ATOM 851 NH2 ARG A 55 -10.625 -7.705 -11.722 1.00 0.00 N ATOM 0 H ARG A 55 -4.184 -3.619 -7.354 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.564 -3.882 -9.955 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -5.774 -5.565 -7.616 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -7.278 -4.687 -7.803 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.049 -6.070 -10.187 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.938 -7.005 -9.000 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.785 -5.143 -9.308 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.939 -4.799 -10.804 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.305 -7.566 -10.838 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.375 -4.713 -10.560 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.754 -5.499 -11.337 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.082 -8.561 -11.834 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.589 -7.665 -12.054 1.00 0.00 H new ATOM 865 N ILE A 56 -5.643 -1.592 -7.891 1.00 0.00 N ATOM 866 CA ILE A 56 -6.239 -0.320 -7.500 1.00 0.00 C ATOM 867 C ILE A 56 -5.834 0.793 -8.462 1.00 0.00 C ATOM 868 O ILE A 56 -4.776 0.734 -9.087 1.00 0.00 O ATOM 869 CB ILE A 56 -5.832 0.073 -6.066 1.00 0.00 C ATOM 870 CG1 ILE A 56 -6.323 -0.982 -5.070 1.00 0.00 C ATOM 871 CG2 ILE A 56 -6.385 1.449 -5.708 1.00 0.00 C ATOM 872 CD1 ILE A 56 -6.126 -0.590 -3.622 1.00 0.00 C ATOM 0 H ILE A 56 -4.655 -1.686 -7.656 1.00 0.00 H new ATOM 0 HA ILE A 56 -7.321 -0.449 -7.536 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.744 0.121 -6.014 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -7.382 -1.169 -5.246 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -5.798 -1.919 -5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -6.087 1.708 -4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -5.991 2.191 -6.402 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.473 1.432 -5.774 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -6.497 -1.386 -2.976 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.065 -0.431 -3.429 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -6.674 0.330 -3.416 1.00 0.00 H new ATOM 884 N ASP A 57 -6.683 1.809 -8.572 1.00 0.00 N ATOM 885 CA ASP A 57 -6.416 2.940 -9.453 1.00 0.00 C ATOM 886 C ASP A 57 -6.097 4.194 -8.645 1.00 0.00 C ATOM 887 O ASP A 57 -6.995 4.940 -8.259 1.00 0.00 O ATOM 888 CB ASP A 57 -7.616 3.202 -10.365 1.00 0.00 C ATOM 889 CG ASP A 57 -7.234 3.972 -11.614 1.00 0.00 C ATOM 890 OD1 ASP A 57 -6.490 4.967 -11.494 1.00 0.00 O ATOM 891 OD2 ASP A 57 -7.680 3.579 -12.713 1.00 0.00 O ATOM 0 H ASP A 57 -7.563 1.872 -8.061 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.550 2.691 -10.067 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.066 2.251 -10.651 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.373 3.760 -9.814 1.00 0.00 H new ATOM 896 N PHE A 58 -4.811 4.416 -8.395 1.00 0.00 N ATOM 897 CA PHE A 58 -4.371 5.580 -7.633 1.00 0.00 C ATOM 898 C PHE A 58 -4.564 6.870 -8.432 1.00 0.00 C ATOM 899 O PHE A 58 -4.473 7.967 -7.882 1.00 0.00 O ATOM 900 CB PHE A 58 -2.901 5.429 -7.238 1.00 0.00 C ATOM 901 CG PHE A 58 -2.625 4.226 -6.379 1.00 0.00 C ATOM 902 CD1 PHE A 58 -2.504 2.966 -6.943 1.00 0.00 C ATOM 903 CD2 PHE A 58 -2.482 4.356 -5.005 1.00 0.00 C ATOM 904 CE1 PHE A 58 -2.245 1.859 -6.156 1.00 0.00 C ATOM 905 CE2 PHE A 58 -2.225 3.253 -4.213 1.00 0.00 C ATOM 906 CZ PHE A 58 -2.106 2.003 -4.790 1.00 0.00 C ATOM 0 H PHE A 58 -4.056 3.806 -8.708 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.982 5.641 -6.732 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.296 5.365 -8.142 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.584 6.325 -6.705 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.613 2.847 -8.011 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -2.573 5.331 -4.549 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -2.152 0.883 -6.609 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.117 3.368 -3.145 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.904 1.140 -4.173 1.00 0.00 H new ATOM 916 N ASP A 59 -4.826 6.733 -9.730 1.00 0.00 N ATOM 917 CA ASP A 59 -5.027 7.889 -10.596 1.00 0.00 C ATOM 918 C ASP A 59 -6.474 8.378 -10.550 1.00 0.00 C ATOM 919 O ASP A 59 -6.776 9.484 -10.999 1.00 0.00 O ATOM 920 CB ASP A 59 -4.642 7.544 -12.036 1.00 0.00 C ATOM 921 CG ASP A 59 -3.233 6.992 -12.141 1.00 0.00 C ATOM 922 OD1 ASP A 59 -3.065 5.763 -11.989 1.00 0.00 O ATOM 923 OD2 ASP A 59 -2.300 7.786 -12.374 1.00 0.00 O ATOM 0 H ASP A 59 -4.904 5.833 -10.204 1.00 0.00 H new ATOM 0 HA ASP A 59 -4.386 8.692 -10.231 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -5.346 6.813 -12.432 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.727 8.437 -12.656 1.00 0.00 H new ATOM 928 N LEU A 60 -7.367 7.551 -10.011 1.00 0.00 N ATOM 929 CA LEU A 60 -8.774 7.907 -9.915 1.00 0.00 C ATOM 930 C LEU A 60 -9.104 8.486 -8.543 1.00 0.00 C ATOM 931 O LEU A 60 -10.229 8.365 -8.061 1.00 0.00 O ATOM 932 CB LEU A 60 -9.654 6.687 -10.191 1.00 0.00 C ATOM 933 CG LEU A 60 -9.592 6.153 -11.623 1.00 0.00 C ATOM 934 CD1 LEU A 60 -10.243 4.781 -11.709 1.00 0.00 C ATOM 935 CD2 LEU A 60 -10.262 7.123 -12.582 1.00 0.00 C ATOM 0 H LEU A 60 -7.138 6.631 -9.635 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.976 8.670 -10.667 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.364 5.888 -9.509 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.688 6.944 -9.960 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.545 6.055 -11.909 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -10.190 4.417 -12.735 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.720 4.088 -11.050 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.287 4.854 -11.404 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.209 6.727 -13.596 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.306 7.253 -12.298 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.752 8.086 -12.541 1.00 0.00 H new ATOM 1067 N PRO B 68 9.819 0.695 1.703 1.00 0.01 N ATOM 1068 CA PRO B 68 8.573 0.676 2.473 1.00 0.00 C ATOM 1069 C PRO B 68 8.712 -0.106 3.777 1.00 0.01 C ATOM 1070 O PRO B 68 9.583 -0.967 3.901 1.00 0.00 O ATOM 1071 CB PRO B 68 7.593 -0.026 1.533 1.00 0.01 C ATOM 1072 CG PRO B 68 8.447 -0.918 0.701 1.00 0.01 C ATOM 1073 CD PRO B 68 9.758 -0.200 0.530 1.00 0.00 C ATOM 0 HA PRO B 68 8.259 1.676 2.772 1.00 0.00 H new ATOM 0 HB2 PRO B 68 6.848 -0.595 2.089 1.00 0.01 H new ATOM 0 HB3 PRO B 68 7.051 0.692 0.917 1.00 0.01 H new ATOM 0 HG2 PRO B 68 8.592 -1.883 1.187 1.00 0.01 H new ATOM 0 HG3 PRO B 68 7.981 -1.114 -0.265 1.00 0.01 H new ATOM 0 HD2 PRO B 68 10.597 -0.896 0.512 1.00 0.00 H new ATOM 0 HD3 PRO B 68 9.789 0.361 -0.404 1.00 0.00 H new ATOM 1081 N PRO B 69 7.852 0.181 4.768 1.00 0.01 N ATOM 1082 CA PRO B 69 7.887 -0.505 6.063 1.00 0.01 C ATOM 1083 C PRO B 69 7.706 -2.009 5.927 1.00 0.01 C ATOM 1084 O PRO B 69 7.640 -2.545 4.820 1.00 0.01 O ATOM 1085 CB PRO B 69 6.707 0.091 6.840 1.00 0.01 C ATOM 1086 CG PRO B 69 5.859 0.771 5.818 1.00 0.00 C ATOM 1087 CD PRO B 69 6.780 1.187 4.707 1.00 0.01 C ATOM 0 HA PRO B 69 8.850 -0.366 6.555 1.00 0.01 H new ATOM 0 HB2 PRO B 69 6.147 -0.686 7.360 1.00 0.01 H new ATOM 0 HB3 PRO B 69 7.051 0.796 7.596 1.00 0.01 H new ATOM 0 HG2 PRO B 69 5.084 0.100 5.448 1.00 0.00 H new ATOM 0 HG3 PRO B 69 5.353 1.636 6.247 1.00 0.00 H new ATOM 0 HD2 PRO B 69 6.275 1.180 3.741 1.00 0.01 H new ATOM 0 HD3 PRO B 69 7.165 2.196 4.858 1.00 0.01 H new ATOM 1095 N GLY B 70 7.622 -2.681 7.065 1.00 0.44 N ATOM 1096 CA GLY B 70 7.444 -4.118 7.072 1.00 0.65 C ATOM 1097 C GLY B 70 8.683 -4.859 6.620 1.00 0.50 C ATOM 1098 O GLY B 70 9.296 -5.584 7.401 1.00 0.56 O ATOM 0 H GLY B 70 7.674 -2.253 7.990 1.00 0.44 H new ATOM 0 HA2 GLY B 70 7.177 -4.443 8.078 1.00 0.65 H new ATOM 0 HA3 GLY B 70 6.610 -4.380 6.421 1.00 0.65 H new