USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 509 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 SER OG : rot 180:sc= 0.0623 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0621 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.18 K(o=-1.2,f=-2.5!) USER MOD Single : A 26 HIS : no HD1:sc= -0.203 X(o=-0.2,f=0.037) USER MOD Single : A 27 TYR OH : rot 8:sc= 0.102 USER MOD Single : A 31 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.093) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -74:sc= 1.13 USER MOD Single : A 48 GLN : amide:sc= -0.068 K(o=-0.068,f=-8!) USER MOD Single : A 55 GLN : amide:sc= -2.08! C(o=-2.1!,f=-5.7!) USER MOD Single : A 63 GLN : amide:sc= -0.156 K(o=-0.16,f=-0.89) USER MOD Single : A 66 GLN : amide:sc= -1.28 K(o=-1.3,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.900 9.257 3.408 1.00 4.23 N ATOM 88 CA CYS A 8 3.609 9.040 4.000 1.00 0.34 C ATOM 89 C CYS A 8 2.589 9.564 3.005 1.00 74.44 C ATOM 90 O CYS A 8 2.964 9.935 1.884 1.00 3.22 O ATOM 91 CB CYS A 8 3.455 9.707 5.408 1.00 63.32 C ATOM 92 SG CYS A 8 1.855 9.298 6.224 1.00 30.54 S ATOM 0 HA CYS A 8 3.461 7.978 4.194 1.00 0.34 H new ATOM 0 HB2 CYS A 8 4.276 9.385 6.048 1.00 63.32 H new ATOM 0 HB3 CYS A 8 3.537 10.789 5.303 1.00 63.32 H new ATOM 97 N CYS A 9 1.344 9.621 3.370 1.00 74.15 N ATOM 98 CA CYS A 9 0.341 9.980 2.428 1.00 24.45 C ATOM 99 C CYS A 9 -0.387 11.244 2.841 1.00 0.10 C ATOM 100 O CYS A 9 -0.100 11.834 3.886 1.00 32.52 O ATOM 101 CB CYS A 9 -0.650 8.848 2.305 1.00 54.53 C ATOM 102 SG CYS A 9 -1.712 8.979 0.876 1.00 31.10 S ATOM 0 H CYS A 9 1.004 9.423 4.311 1.00 74.15 H new ATOM 0 HA CYS A 9 0.825 10.169 1.470 1.00 24.45 H new ATOM 0 HB2 CYS A 9 -0.107 7.904 2.258 1.00 54.53 H new ATOM 0 HB3 CYS A 9 -1.266 8.817 3.204 1.00 54.53 H new ATOM 107 N LEU A 10 -1.311 11.661 1.998 1.00 73.41 N ATOM 108 CA LEU A 10 -2.172 12.763 2.273 1.00 75.03 C ATOM 109 C LEU A 10 -3.462 12.218 2.870 1.00 71.22 C ATOM 110 O LEU A 10 -3.857 12.623 3.965 1.00 24.42 O ATOM 111 CB LEU A 10 -2.478 13.547 0.989 1.00 35.44 C ATOM 112 CG LEU A 10 -1.275 14.105 0.223 1.00 30.10 C ATOM 113 CD1 LEU A 10 -1.732 14.832 -1.032 1.00 64.11 C ATOM 114 CD2 LEU A 10 -0.461 15.033 1.106 1.00 3.22 C ATOM 0 H LEU A 10 -1.477 11.227 1.090 1.00 73.41 H new ATOM 0 HA LEU A 10 -1.686 13.444 2.972 1.00 75.03 H new ATOM 0 HB2 LEU A 10 -3.037 12.896 0.317 1.00 35.44 H new ATOM 0 HB3 LEU A 10 -3.134 14.379 1.246 1.00 35.44 H new ATOM 0 HG LEU A 10 -0.641 13.269 -0.073 1.00 30.10 H new ATOM 0 HD11 LEU A 10 -0.864 15.222 -1.563 1.00 64.11 H new ATOM 0 HD12 LEU A 10 -2.272 14.139 -1.678 1.00 64.11 H new ATOM 0 HD13 LEU A 10 -2.389 15.657 -0.756 1.00 64.11 H new ATOM 0 HD21 LEU A 10 0.389 15.418 0.543 1.00 3.22 H new ATOM 0 HD22 LEU A 10 -1.086 15.864 1.434 1.00 3.22 H new ATOM 0 HD23 LEU A 10 -0.101 14.484 1.976 1.00 3.22 H new ATOM 126 N SER A 11 -4.106 11.255 2.151 1.00 54.34 N ATOM 127 CA SER A 11 -5.364 10.677 2.601 1.00 15.34 C ATOM 128 C SER A 11 -5.771 9.587 1.605 1.00 3.15 C ATOM 129 O SER A 11 -5.003 9.261 0.695 1.00 63.23 O ATOM 130 CB SER A 11 -6.459 11.777 2.689 1.00 23.11 C ATOM 131 OG SER A 11 -7.671 11.280 3.257 1.00 30.21 O ATOM 0 H SER A 11 -3.762 10.879 1.268 1.00 54.34 H new ATOM 0 HA SER A 11 -5.247 10.244 3.595 1.00 15.34 H new ATOM 0 HB2 SER A 11 -6.091 12.608 3.290 1.00 23.11 H new ATOM 0 HB3 SER A 11 -6.660 12.169 1.692 1.00 23.11 H new ATOM 0 HG SER A 11 -8.333 12.001 3.297 1.00 30.21 H new ATOM 137 N VAL A 12 -6.945 9.028 1.772 1.00 11.24 N ATOM 138 CA VAL A 12 -7.440 8.033 0.856 1.00 43.33 C ATOM 139 C VAL A 12 -8.864 8.448 0.473 1.00 0.11 C ATOM 140 O VAL A 12 -9.436 9.349 1.108 1.00 54.01 O ATOM 141 CB VAL A 12 -7.469 6.581 1.490 1.00 43.12 C ATOM 142 CG1 VAL A 12 -6.223 6.282 2.293 1.00 12.22 C ATOM 143 CG2 VAL A 12 -8.722 6.277 2.289 1.00 61.43 C ATOM 0 H VAL A 12 -7.579 9.248 2.540 1.00 11.24 H new ATOM 0 HA VAL A 12 -6.776 7.983 -0.007 1.00 43.33 H new ATOM 0 HB VAL A 12 -7.490 5.907 0.634 1.00 43.12 H new ATOM 0 HG11 VAL A 12 -6.290 5.276 2.707 1.00 12.22 H new ATOM 0 HG12 VAL A 12 -5.348 6.351 1.646 1.00 12.22 H new ATOM 0 HG13 VAL A 12 -6.132 7.003 3.105 1.00 12.22 H new ATOM 0 HG21 VAL A 12 -8.662 5.265 2.688 1.00 61.43 H new ATOM 0 HG22 VAL A 12 -8.810 6.987 3.111 1.00 61.43 H new ATOM 0 HG23 VAL A 12 -9.595 6.361 1.642 1.00 61.43 H new ATOM 153 N THR A 13 -9.428 7.843 -0.525 1.00 50.53 N ATOM 154 CA THR A 13 -10.810 8.114 -0.869 1.00 11.42 C ATOM 155 C THR A 13 -11.680 6.915 -0.419 1.00 11.34 C ATOM 156 O THR A 13 -11.137 5.940 0.133 1.00 71.12 O ATOM 157 CB THR A 13 -10.994 8.471 -2.385 1.00 75.10 C ATOM 158 OG1 THR A 13 -12.367 8.765 -2.682 1.00 31.22 O ATOM 159 CG2 THR A 13 -10.515 7.364 -3.284 1.00 73.10 C ATOM 0 H THR A 13 -8.964 7.158 -1.121 1.00 50.53 H new ATOM 0 HA THR A 13 -11.143 9.005 -0.336 1.00 11.42 H new ATOM 0 HB THR A 13 -10.386 9.356 -2.574 1.00 75.10 H new ATOM 0 HG1 THR A 13 -12.456 8.986 -3.633 1.00 31.22 H new ATOM 0 HG21 THR A 13 -10.661 7.652 -4.325 1.00 73.10 H new ATOM 0 HG22 THR A 13 -9.456 7.181 -3.103 1.00 73.10 H new ATOM 0 HG23 THR A 13 -11.081 6.456 -3.076 1.00 73.10 H new ATOM 167 N GLN A 14 -13.010 6.993 -0.621 1.00 43.11 N ATOM 168 CA GLN A 14 -13.945 5.934 -0.174 1.00 70.31 C ATOM 169 C GLN A 14 -13.512 4.560 -0.693 1.00 44.14 C ATOM 170 O GLN A 14 -13.616 3.554 0.006 1.00 25.20 O ATOM 171 CB GLN A 14 -15.398 6.254 -0.584 1.00 72.41 C ATOM 172 CG GLN A 14 -15.654 6.298 -2.082 1.00 33.15 C ATOM 173 CD GLN A 14 -17.078 6.677 -2.414 1.00 74.41 C ATOM 174 OE1 GLN A 14 -17.396 7.847 -2.591 1.00 12.34 O ATOM 175 NE2 GLN A 14 -17.956 5.702 -2.457 1.00 2.13 N ATOM 0 H GLN A 14 -13.464 7.777 -1.090 1.00 43.11 H new ATOM 0 HA GLN A 14 -13.912 5.904 0.915 1.00 70.31 H new ATOM 0 HB2 GLN A 14 -16.056 5.507 -0.141 1.00 72.41 H new ATOM 0 HB3 GLN A 14 -15.675 7.217 -0.156 1.00 72.41 H new ATOM 0 HG2 GLN A 14 -14.974 7.014 -2.543 1.00 33.15 H new ATOM 0 HG3 GLN A 14 -15.431 5.323 -2.514 1.00 33.15 H new ATOM 0 HE21 GLN A 14 -17.656 4.739 -2.305 1.00 2.13 H new ATOM 0 HE22 GLN A 14 -18.938 5.908 -2.642 1.00 2.13 H new ATOM 184 N LYS A 15 -13.022 4.536 -1.915 1.00 45.54 N ATOM 185 CA LYS A 15 -12.444 3.365 -2.485 1.00 54.11 C ATOM 186 C LYS A 15 -11.545 3.796 -3.636 1.00 15.44 C ATOM 187 O LYS A 15 -12.018 4.051 -4.736 1.00 73.54 O ATOM 188 CB LYS A 15 -13.491 2.373 -2.953 1.00 42.05 C ATOM 189 CG LYS A 15 -12.883 1.050 -3.361 1.00 70.02 C ATOM 190 CD LYS A 15 -13.934 0.061 -3.847 1.00 55.21 C ATOM 191 CE LYS A 15 -14.969 -0.240 -2.773 1.00 20.42 C ATOM 192 NZ LYS A 15 -15.997 -1.178 -3.255 1.00 0.33 N ATOM 0 H LYS A 15 -13.020 5.345 -2.537 1.00 45.54 H new ATOM 0 HA LYS A 15 -11.863 2.847 -1.722 1.00 54.11 H new ATOM 0 HB2 LYS A 15 -14.215 2.208 -2.155 1.00 42.05 H new ATOM 0 HB3 LYS A 15 -14.038 2.795 -3.796 1.00 42.05 H new ATOM 0 HG2 LYS A 15 -12.150 1.217 -4.151 1.00 70.02 H new ATOM 0 HG3 LYS A 15 -12.347 0.622 -2.514 1.00 70.02 H new ATOM 0 HD2 LYS A 15 -14.432 0.465 -4.728 1.00 55.21 H new ATOM 0 HD3 LYS A 15 -13.447 -0.865 -4.152 1.00 55.21 H new ATOM 0 HE2 LYS A 15 -14.474 -0.661 -1.898 1.00 20.42 H new ATOM 0 HE3 LYS A 15 -15.444 0.688 -2.455 1.00 20.42 H new ATOM 0 HZ1 LYS A 15 -16.685 -1.359 -2.496 1.00 0.33 H new ATOM 0 HZ2 LYS A 15 -16.487 -0.765 -4.075 1.00 0.33 H new ATOM 0 HZ3 LYS A 15 -15.547 -2.073 -3.535 1.00 0.33 H new ATOM 206 N PRO A 16 -10.250 3.986 -3.347 1.00 11.33 N ATOM 207 CA PRO A 16 -9.255 4.467 -4.318 1.00 2.02 C ATOM 208 C PRO A 16 -9.115 3.699 -5.653 1.00 23.44 C ATOM 209 O PRO A 16 -9.757 4.051 -6.649 1.00 3.33 O ATOM 210 CB PRO A 16 -7.939 4.476 -3.540 1.00 52.11 C ATOM 211 CG PRO A 16 -8.215 3.733 -2.275 1.00 53.54 C ATOM 212 CD PRO A 16 -9.657 3.820 -2.014 1.00 64.22 C ATOM 0 HA PRO A 16 -9.582 5.441 -4.682 1.00 2.02 H new ATOM 0 HB2 PRO A 16 -7.143 3.997 -4.110 1.00 52.11 H new ATOM 0 HB3 PRO A 16 -7.613 5.495 -3.333 1.00 52.11 H new ATOM 0 HG2 PRO A 16 -7.905 2.692 -2.367 1.00 53.54 H new ATOM 0 HG3 PRO A 16 -7.650 4.162 -1.448 1.00 53.54 H new ATOM 0 HD2 PRO A 16 -10.028 2.922 -1.521 1.00 64.22 H new ATOM 0 HD3 PRO A 16 -9.895 4.662 -1.364 1.00 64.22 H new ATOM 220 N ILE A 17 -8.309 2.654 -5.677 1.00 12.20 N ATOM 221 CA ILE A 17 -7.990 1.972 -6.931 1.00 54.44 C ATOM 222 C ILE A 17 -8.019 0.471 -6.742 1.00 72.35 C ATOM 223 O ILE A 17 -8.013 0.005 -5.609 1.00 40.10 O ATOM 224 CB ILE A 17 -6.567 2.375 -7.509 1.00 63.52 C ATOM 225 CG1 ILE A 17 -5.360 1.905 -6.623 1.00 71.34 C ATOM 226 CG2 ILE A 17 -6.481 3.862 -7.807 1.00 61.42 C ATOM 227 CD1 ILE A 17 -5.276 2.495 -5.224 1.00 35.44 C ATOM 0 H ILE A 17 -7.862 2.256 -4.851 1.00 12.20 H new ATOM 0 HA ILE A 17 -8.751 2.286 -7.645 1.00 54.44 H new ATOM 0 HB ILE A 17 -6.477 1.829 -8.448 1.00 63.52 H new ATOM 0 HG12 ILE A 17 -5.405 0.820 -6.534 1.00 71.34 H new ATOM 0 HG13 ILE A 17 -4.436 2.144 -7.150 1.00 71.34 H new ATOM 0 HG21 ILE A 17 -5.492 4.098 -8.201 1.00 61.42 H new ATOM 0 HG22 ILE A 17 -7.238 4.130 -8.544 1.00 61.42 H new ATOM 0 HG23 ILE A 17 -6.651 4.427 -6.891 1.00 61.42 H new ATOM 0 HD11 ILE A 17 -4.401 2.094 -4.712 1.00 35.44 H new ATOM 0 HD12 ILE A 17 -5.192 3.580 -5.291 1.00 35.44 H new ATOM 0 HD13 ILE A 17 -6.175 2.235 -4.665 1.00 35.44 H new ATOM 239 N PRO A 18 -8.092 -0.314 -7.839 1.00 33.03 N ATOM 240 CA PRO A 18 -8.029 -1.773 -7.758 1.00 64.43 C ATOM 241 C PRO A 18 -6.688 -2.229 -7.179 1.00 63.24 C ATOM 242 O PRO A 18 -5.622 -1.819 -7.643 1.00 33.35 O ATOM 243 CB PRO A 18 -8.151 -2.234 -9.220 1.00 13.03 C ATOM 244 CG PRO A 18 -8.743 -1.076 -9.947 1.00 41.41 C ATOM 245 CD PRO A 18 -8.270 0.151 -9.231 1.00 74.13 C ATOM 0 HA PRO A 18 -8.805 -2.184 -7.112 1.00 64.43 H new ATOM 0 HB2 PRO A 18 -7.177 -2.501 -9.631 1.00 13.03 H new ATOM 0 HB3 PRO A 18 -8.785 -3.117 -9.303 1.00 13.03 H new ATOM 0 HG2 PRO A 18 -8.424 -1.066 -10.989 1.00 41.41 H new ATOM 0 HG3 PRO A 18 -9.832 -1.132 -9.947 1.00 41.41 H new ATOM 0 HD2 PRO A 18 -7.338 0.528 -9.651 1.00 74.13 H new ATOM 0 HD3 PRO A 18 -8.998 0.960 -9.295 1.00 74.13 H new ATOM 253 N GLY A 19 -6.745 -3.090 -6.197 1.00 2.14 N ATOM 254 CA GLY A 19 -5.553 -3.567 -5.519 1.00 23.20 C ATOM 255 C GLY A 19 -4.704 -4.515 -6.342 1.00 45.21 C ATOM 256 O GLY A 19 -3.720 -5.056 -5.856 1.00 45.02 O ATOM 0 H GLY A 19 -7.615 -3.484 -5.840 1.00 2.14 H new ATOM 0 HA2 GLY A 19 -4.945 -2.709 -5.232 1.00 23.20 H new ATOM 0 HA3 GLY A 19 -5.850 -4.070 -4.598 1.00 23.20 H new ATOM 260 N TYR A 20 -5.110 -4.762 -7.541 1.00 73.44 N ATOM 261 CA TYR A 20 -4.367 -5.568 -8.438 1.00 42.41 C ATOM 262 C TYR A 20 -3.337 -4.715 -9.214 1.00 1.44 C ATOM 263 O TYR A 20 -2.321 -5.229 -9.675 1.00 12.02 O ATOM 264 CB TYR A 20 -5.350 -6.277 -9.375 1.00 15.25 C ATOM 265 CG TYR A 20 -4.725 -7.051 -10.497 1.00 74.43 C ATOM 266 CD1 TYR A 20 -4.329 -8.365 -10.326 1.00 22.02 C ATOM 267 CD2 TYR A 20 -4.540 -6.465 -11.730 1.00 24.11 C ATOM 268 CE1 TYR A 20 -3.759 -9.076 -11.365 1.00 31.43 C ATOM 269 CE2 TYR A 20 -3.973 -7.157 -12.775 1.00 54.25 C ATOM 270 CZ TYR A 20 -3.584 -8.463 -12.590 1.00 41.23 C ATOM 271 OH TYR A 20 -3.019 -9.167 -13.638 1.00 65.21 O ATOM 0 H TYR A 20 -5.982 -4.402 -7.928 1.00 73.44 H new ATOM 0 HA TYR A 20 -3.797 -6.318 -7.890 1.00 42.41 H new ATOM 0 HB2 TYR A 20 -5.962 -6.958 -8.784 1.00 15.25 H new ATOM 0 HB3 TYR A 20 -6.022 -5.532 -9.801 1.00 15.25 H new ATOM 0 HD1 TYR A 20 -4.467 -8.842 -9.367 1.00 22.02 H new ATOM 0 HD2 TYR A 20 -4.847 -5.440 -11.879 1.00 24.11 H new ATOM 0 HE1 TYR A 20 -3.453 -10.102 -11.220 1.00 31.43 H new ATOM 0 HE2 TYR A 20 -3.834 -6.678 -13.733 1.00 54.25 H new ATOM 0 HH TYR A 20 -2.968 -8.591 -14.429 1.00 65.21 H new ATOM 281 N ILE A 21 -3.570 -3.399 -9.308 1.00 71.45 N ATOM 282 CA ILE A 21 -2.671 -2.541 -10.103 1.00 24.22 C ATOM 283 C ILE A 21 -1.528 -1.970 -9.255 1.00 4.13 C ATOM 284 O ILE A 21 -0.770 -1.113 -9.707 1.00 42.41 O ATOM 285 CB ILE A 21 -3.415 -1.381 -10.830 1.00 52.13 C ATOM 286 CG1 ILE A 21 -4.019 -0.380 -9.831 1.00 44.22 C ATOM 287 CG2 ILE A 21 -4.492 -1.943 -11.752 1.00 61.23 C ATOM 288 CD1 ILE A 21 -4.672 0.821 -10.488 1.00 35.23 C ATOM 0 H ILE A 21 -4.347 -2.914 -8.860 1.00 71.45 H new ATOM 0 HA ILE A 21 -2.253 -3.196 -10.868 1.00 24.22 H new ATOM 0 HB ILE A 21 -2.685 -0.838 -11.431 1.00 52.13 H new ATOM 0 HG12 ILE A 21 -4.759 -0.894 -9.218 1.00 44.22 H new ATOM 0 HG13 ILE A 21 -3.234 -0.033 -9.159 1.00 44.22 H new ATOM 0 HG21 ILE A 21 -5.005 -1.123 -12.254 1.00 61.23 H new ATOM 0 HG22 ILE A 21 -4.031 -2.593 -12.496 1.00 61.23 H new ATOM 0 HG23 ILE A 21 -5.211 -2.515 -11.165 1.00 61.23 H new ATOM 0 HD11 ILE A 21 -5.075 1.482 -9.720 1.00 35.23 H new ATOM 0 HD12 ILE A 21 -3.931 1.360 -11.078 1.00 35.23 H new ATOM 0 HD13 ILE A 21 -5.480 0.486 -11.138 1.00 35.23 H new ATOM 300 N VAL A 22 -1.412 -2.448 -8.045 1.00 50.33 N ATOM 301 CA VAL A 22 -0.342 -2.039 -7.165 1.00 71.10 C ATOM 302 C VAL A 22 0.860 -2.976 -7.262 1.00 2.32 C ATOM 303 O VAL A 22 0.718 -4.199 -7.255 1.00 31.05 O ATOM 304 CB VAL A 22 -0.817 -1.823 -5.704 1.00 3.14 C ATOM 305 CG1 VAL A 22 -1.627 -2.982 -5.208 1.00 13.23 C ATOM 306 CG2 VAL A 22 0.352 -1.565 -4.783 1.00 20.21 C ATOM 0 H VAL A 22 -2.053 -3.130 -7.639 1.00 50.33 H new ATOM 0 HA VAL A 22 -0.007 -1.062 -7.512 1.00 71.10 H new ATOM 0 HB VAL A 22 -1.458 -0.941 -5.703 1.00 3.14 H new ATOM 0 HG11 VAL A 22 -1.941 -2.793 -4.181 1.00 13.23 H new ATOM 0 HG12 VAL A 22 -2.506 -3.108 -5.839 1.00 13.23 H new ATOM 0 HG13 VAL A 22 -1.023 -3.889 -5.242 1.00 13.23 H new ATOM 0 HG21 VAL A 22 -0.012 -1.417 -3.766 1.00 20.21 H new ATOM 0 HG22 VAL A 22 1.029 -2.419 -4.806 1.00 20.21 H new ATOM 0 HG23 VAL A 22 0.884 -0.672 -5.111 1.00 20.21 H new ATOM 316 N ARG A 23 2.030 -2.381 -7.390 1.00 41.03 N ATOM 317 CA ARG A 23 3.270 -3.099 -7.570 1.00 53.33 C ATOM 318 C ARG A 23 3.866 -3.371 -6.183 1.00 14.54 C ATOM 319 O ARG A 23 4.142 -4.510 -5.820 1.00 4.13 O ATOM 320 CB ARG A 23 4.246 -2.208 -8.366 1.00 61.54 C ATOM 321 CG ARG A 23 5.230 -2.938 -9.300 1.00 13.42 C ATOM 322 CD ARG A 23 6.076 -4.000 -8.605 1.00 42.52 C ATOM 323 NE ARG A 23 7.107 -4.537 -9.511 1.00 55.11 N ATOM 324 CZ ARG A 23 7.373 -5.841 -9.732 1.00 2.32 C ATOM 325 NH1 ARG A 23 6.656 -6.790 -9.142 1.00 53.45 N ATOM 326 NH2 ARG A 23 8.373 -6.174 -10.552 1.00 4.55 N ATOM 0 H ARG A 23 2.144 -1.368 -7.371 1.00 41.03 H new ATOM 0 HA ARG A 23 3.101 -4.034 -8.104 1.00 53.33 H new ATOM 0 HB2 ARG A 23 3.661 -1.509 -8.964 1.00 61.54 H new ATOM 0 HB3 ARG A 23 4.823 -1.615 -7.657 1.00 61.54 H new ATOM 0 HG2 ARG A 23 4.668 -3.408 -10.107 1.00 13.42 H new ATOM 0 HG3 ARG A 23 5.892 -2.203 -9.758 1.00 13.42 H new ATOM 0 HD2 ARG A 23 6.551 -3.570 -7.723 1.00 42.52 H new ATOM 0 HD3 ARG A 23 5.435 -4.810 -8.259 1.00 42.52 H new ATOM 0 HE ARG A 23 7.673 -3.858 -10.019 1.00 55.11 H new ATOM 0 HH11 ARG A 23 5.894 -6.537 -8.513 1.00 53.45 H new ATOM 0 HH12 ARG A 23 6.867 -7.772 -9.318 1.00 53.45 H new ATOM 0 HH21 ARG A 23 8.926 -5.446 -11.004 1.00 4.55 H new ATOM 0 HH22 ARG A 23 8.584 -7.157 -10.727 1.00 4.55 H new ATOM 340 N ASN A 24 4.049 -2.304 -5.416 1.00 12.15 N ATOM 341 CA ASN A 24 4.619 -2.385 -4.070 1.00 43.53 C ATOM 342 C ASN A 24 3.790 -1.520 -3.152 1.00 62.51 C ATOM 343 O ASN A 24 3.109 -0.612 -3.620 1.00 62.22 O ATOM 344 CB ASN A 24 6.084 -1.884 -4.035 1.00 13.24 C ATOM 345 CG ASN A 24 7.030 -2.641 -4.954 1.00 1.32 C ATOM 346 OD1 ASN A 24 7.249 -2.246 -6.112 1.00 55.40 O ATOM 347 ND2 ASN A 24 7.573 -3.729 -4.475 1.00 0.21 N ATOM 0 H ASN A 24 3.808 -1.356 -5.706 1.00 12.15 H new ATOM 0 HA ASN A 24 4.611 -3.428 -3.754 1.00 43.53 H new ATOM 0 HB2 ASN A 24 6.101 -0.829 -4.307 1.00 13.24 H new ATOM 0 HB3 ASN A 24 6.455 -1.956 -3.013 1.00 13.24 H new ATOM 0 HD21 ASN A 24 8.200 -4.285 -5.057 1.00 0.21 H new ATOM 0 HD22 ASN A 24 7.370 -4.022 -3.519 1.00 0.21 H new ATOM 354 N PHE A 25 3.835 -1.766 -1.868 1.00 61.30 N ATOM 355 CA PHE A 25 3.030 -0.984 -0.947 1.00 12.54 C ATOM 356 C PHE A 25 3.812 -0.670 0.311 1.00 34.21 C ATOM 357 O PHE A 25 4.750 -1.391 0.664 1.00 65.33 O ATOM 358 CB PHE A 25 1.746 -1.751 -0.551 1.00 33.54 C ATOM 359 CG PHE A 25 2.008 -2.997 0.275 1.00 51.22 C ATOM 360 CD1 PHE A 25 2.443 -4.166 -0.320 1.00 31.34 C ATOM 361 CD2 PHE A 25 1.834 -2.978 1.651 1.00 34.12 C ATOM 362 CE1 PHE A 25 2.697 -5.285 0.436 1.00 43.03 C ATOM 363 CE2 PHE A 25 2.090 -4.093 2.409 1.00 13.30 C ATOM 364 CZ PHE A 25 2.522 -5.250 1.801 1.00 74.55 C ATOM 0 H PHE A 25 4.409 -2.489 -1.435 1.00 61.30 H new ATOM 0 HA PHE A 25 2.760 -0.058 -1.454 1.00 12.54 H new ATOM 0 HB2 PHE A 25 1.094 -1.083 0.012 1.00 33.54 H new ATOM 0 HB3 PHE A 25 1.208 -2.033 -1.456 1.00 33.54 H new ATOM 0 HD1 PHE A 25 2.585 -4.200 -1.390 1.00 31.34 H new ATOM 0 HD2 PHE A 25 1.492 -2.074 2.132 1.00 34.12 H new ATOM 0 HE1 PHE A 25 3.034 -6.193 -0.041 1.00 43.03 H new ATOM 0 HE2 PHE A 25 1.953 -4.063 3.480 1.00 13.30 H new ATOM 0 HZ PHE A 25 2.723 -6.130 2.394 1.00 74.55 H new ATOM 374 N HIS A 26 3.437 0.402 0.974 1.00 32.10 N ATOM 375 CA HIS A 26 3.983 0.735 2.286 1.00 32.31 C ATOM 376 C HIS A 26 2.834 0.829 3.247 1.00 55.03 C ATOM 377 O HIS A 26 1.978 1.717 3.111 1.00 3.53 O ATOM 378 CB HIS A 26 4.778 2.065 2.310 1.00 12.03 C ATOM 379 CG HIS A 26 6.024 2.094 1.479 1.00 54.04 C ATOM 380 ND1 HIS A 26 6.723 3.247 1.225 1.00 61.34 N ATOM 381 CD2 HIS A 26 6.713 1.108 0.864 1.00 40.03 C ATOM 382 CE1 HIS A 26 7.773 2.971 0.496 1.00 64.14 C ATOM 383 NE2 HIS A 26 7.788 1.680 0.265 1.00 14.42 N ATOM 0 H HIS A 26 2.748 1.070 0.627 1.00 32.10 H new ATOM 0 HA HIS A 26 4.691 -0.047 2.561 1.00 32.31 H new ATOM 0 HB2 HIS A 26 4.120 2.866 1.973 1.00 12.03 H new ATOM 0 HB3 HIS A 26 5.047 2.287 3.343 1.00 12.03 H new ATOM 0 HD2 HIS A 26 6.456 0.059 0.851 1.00 40.03 H new ATOM 0 HE1 HIS A 26 8.503 3.685 0.144 1.00 64.14 H new ATOM 0 HE2 HIS A 26 8.495 1.185 -0.278 1.00 14.42 H new ATOM 392 N TYR A 27 2.773 -0.083 4.175 1.00 75.14 N ATOM 393 CA TYR A 27 1.708 -0.111 5.132 1.00 5.01 C ATOM 394 C TYR A 27 2.032 0.842 6.259 1.00 64.32 C ATOM 395 O TYR A 27 2.833 0.528 7.145 1.00 34.01 O ATOM 396 CB TYR A 27 1.532 -1.524 5.661 1.00 54.52 C ATOM 397 CG TYR A 27 0.255 -1.705 6.397 1.00 70.14 C ATOM 398 CD1 TYR A 27 -0.920 -1.613 5.713 1.00 74.33 C ATOM 399 CD2 TYR A 27 0.213 -1.946 7.758 1.00 55.21 C ATOM 400 CE1 TYR A 27 -2.120 -1.752 6.327 1.00 45.11 C ATOM 401 CE2 TYR A 27 -1.000 -2.088 8.405 1.00 44.21 C ATOM 402 CZ TYR A 27 -2.167 -1.990 7.682 1.00 30.34 C ATOM 403 OH TYR A 27 -3.383 -2.123 8.314 1.00 34.13 O ATOM 0 H TYR A 27 3.461 -0.827 4.288 1.00 75.14 H new ATOM 0 HA TYR A 27 0.775 0.199 4.660 1.00 5.01 H new ATOM 0 HB2 TYR A 27 1.570 -2.227 4.829 1.00 54.52 H new ATOM 0 HB3 TYR A 27 2.365 -1.767 6.321 1.00 54.52 H new ATOM 0 HD1 TYR A 27 -0.894 -1.424 4.650 1.00 74.33 H new ATOM 0 HD2 TYR A 27 1.133 -2.024 8.318 1.00 55.21 H new ATOM 0 HE1 TYR A 27 -3.034 -1.677 5.757 1.00 45.11 H new ATOM 0 HE2 TYR A 27 -1.032 -2.274 9.468 1.00 44.21 H new ATOM 0 HH TYR A 27 -4.098 -2.149 7.645 1.00 34.13 H new ATOM 413 N LEU A 28 1.454 2.003 6.201 1.00 32.34 N ATOM 414 CA LEU A 28 1.730 3.041 7.161 1.00 2.24 C ATOM 415 C LEU A 28 0.588 3.230 8.124 1.00 0.33 C ATOM 416 O LEU A 28 -0.589 3.129 7.756 1.00 73.12 O ATOM 417 CB LEU A 28 2.045 4.347 6.456 1.00 74.51 C ATOM 418 CG LEU A 28 3.277 4.354 5.560 1.00 31.35 C ATOM 419 CD1 LEU A 28 3.443 5.714 4.963 1.00 2.41 C ATOM 420 CD2 LEU A 28 4.527 3.967 6.343 1.00 54.25 C ATOM 0 H LEU A 28 0.775 2.263 5.486 1.00 32.34 H new ATOM 0 HA LEU A 28 2.601 2.729 7.738 1.00 2.24 H new ATOM 0 HB2 LEU A 28 1.182 4.626 5.852 1.00 74.51 H new ATOM 0 HB3 LEU A 28 2.168 5.122 7.212 1.00 74.51 H new ATOM 0 HG LEU A 28 3.139 3.619 4.767 1.00 31.35 H new ATOM 0 HD11 LEU A 28 4.324 5.724 4.321 1.00 2.41 H new ATOM 0 HD12 LEU A 28 2.561 5.963 4.373 1.00 2.41 H new ATOM 0 HD13 LEU A 28 3.566 6.448 5.759 1.00 2.41 H new ATOM 0 HD21 LEU A 28 5.391 3.980 5.679 1.00 54.25 H new ATOM 0 HD22 LEU A 28 4.682 4.678 7.155 1.00 54.25 H new ATOM 0 HD23 LEU A 28 4.402 2.966 6.756 1.00 54.25 H new ATOM 432 N LEU A 29 0.941 3.507 9.342 1.00 42.45 N ATOM 433 CA LEU A 29 0.000 3.681 10.426 1.00 54.05 C ATOM 434 C LEU A 29 0.450 4.823 11.312 1.00 43.24 C ATOM 435 O LEU A 29 1.546 5.367 11.127 1.00 35.32 O ATOM 436 CB LEU A 29 -0.063 2.405 11.280 1.00 62.24 C ATOM 437 CG LEU A 29 -0.540 1.131 10.594 1.00 32.25 C ATOM 438 CD1 LEU A 29 -0.465 -0.043 11.559 1.00 44.12 C ATOM 439 CD2 LEU A 29 -1.959 1.295 10.065 1.00 54.53 C ATOM 0 H LEU A 29 1.914 3.623 9.625 1.00 42.45 H new ATOM 0 HA LEU A 29 -0.982 3.893 10.002 1.00 54.05 H new ATOM 0 HB2 LEU A 29 0.932 2.219 11.683 1.00 62.24 H new ATOM 0 HB3 LEU A 29 -0.720 2.598 12.128 1.00 62.24 H new ATOM 0 HG LEU A 29 0.115 0.933 9.746 1.00 32.25 H new ATOM 0 HD11 LEU A 29 -0.808 -0.948 11.058 1.00 44.12 H new ATOM 0 HD12 LEU A 29 0.565 -0.179 11.888 1.00 44.12 H new ATOM 0 HD13 LEU A 29 -1.098 0.156 12.424 1.00 44.12 H new ATOM 0 HD21 LEU A 29 -2.275 0.372 9.580 1.00 54.53 H new ATOM 0 HD22 LEU A 29 -2.632 1.519 10.892 1.00 54.53 H new ATOM 0 HD23 LEU A 29 -1.986 2.112 9.343 1.00 54.53 H new ATOM 451 N ILE A 30 -0.368 5.154 12.306 1.00 50.34 N ATOM 452 CA ILE A 30 -0.028 6.209 13.251 1.00 71.11 C ATOM 453 C ILE A 30 1.002 5.654 14.223 1.00 51.51 C ATOM 454 O ILE A 30 1.741 6.388 14.878 1.00 11.44 O ATOM 455 CB ILE A 30 -1.263 6.710 14.043 1.00 63.22 C ATOM 456 CG1 ILE A 30 -2.400 7.086 13.083 1.00 72.22 C ATOM 457 CG2 ILE A 30 -0.870 7.920 14.894 1.00 44.34 C ATOM 458 CD1 ILE A 30 -3.669 7.545 13.775 1.00 62.54 C ATOM 0 H ILE A 30 -1.269 4.707 12.477 1.00 50.34 H new ATOM 0 HA ILE A 30 0.364 7.060 12.694 1.00 71.11 H new ATOM 0 HB ILE A 30 -1.614 5.910 14.695 1.00 63.22 H new ATOM 0 HG12 ILE A 30 -2.054 7.879 12.420 1.00 72.22 H new ATOM 0 HG13 ILE A 30 -2.632 6.225 12.457 1.00 72.22 H new ATOM 0 HG21 ILE A 30 -1.739 8.271 15.450 1.00 44.34 H new ATOM 0 HG22 ILE A 30 -0.084 7.634 15.592 1.00 44.34 H new ATOM 0 HG23 ILE A 30 -0.507 8.718 14.246 1.00 44.34 H new ATOM 0 HD11 ILE A 30 -4.422 7.792 13.027 1.00 62.54 H new ATOM 0 HD12 ILE A 30 -4.042 6.747 14.417 1.00 62.54 H new ATOM 0 HD13 ILE A 30 -3.455 8.427 14.379 1.00 62.54 H new ATOM 470 N LYS A 31 1.044 4.329 14.282 1.00 44.44 N ATOM 471 CA LYS A 31 2.005 3.602 15.086 1.00 32.34 C ATOM 472 C LYS A 31 3.409 3.937 14.614 1.00 13.00 C ATOM 473 O LYS A 31 4.341 4.043 15.410 1.00 74.51 O ATOM 474 CB LYS A 31 1.759 2.095 14.960 1.00 12.44 C ATOM 475 CG LYS A 31 0.375 1.642 15.408 1.00 52.50 C ATOM 476 CD LYS A 31 0.137 1.957 16.874 1.00 21.35 C ATOM 477 CE LYS A 31 -1.241 1.501 17.347 1.00 1.12 C ATOM 478 NZ LYS A 31 -2.345 2.187 16.629 1.00 41.32 N ATOM 0 H LYS A 31 0.403 3.727 13.766 1.00 44.44 H new ATOM 0 HA LYS A 31 1.894 3.890 16.131 1.00 32.34 H new ATOM 0 HB2 LYS A 31 1.905 1.801 13.920 1.00 12.44 H new ATOM 0 HB3 LYS A 31 2.509 1.567 15.549 1.00 12.44 H new ATOM 0 HG2 LYS A 31 -0.385 2.134 14.801 1.00 52.50 H new ATOM 0 HG3 LYS A 31 0.270 0.570 15.243 1.00 52.50 H new ATOM 0 HD2 LYS A 31 0.905 1.472 17.477 1.00 21.35 H new ATOM 0 HD3 LYS A 31 0.237 3.031 17.034 1.00 21.35 H new ATOM 0 HE2 LYS A 31 -1.333 0.424 17.204 1.00 1.12 H new ATOM 0 HE3 LYS A 31 -1.335 1.690 18.416 1.00 1.12 H new ATOM 0 HZ1 LYS A 31 -3.253 1.946 17.076 1.00 41.32 H new ATOM 0 HZ2 LYS A 31 -2.200 3.216 16.672 1.00 41.32 H new ATOM 0 HZ3 LYS A 31 -2.356 1.880 15.635 1.00 41.32 H new ATOM 492 N ASP A 32 3.549 4.105 13.305 1.00 32.55 N ATOM 493 CA ASP A 32 4.819 4.497 12.722 1.00 53.34 C ATOM 494 C ASP A 32 5.130 5.923 13.116 1.00 53.42 C ATOM 495 O ASP A 32 6.265 6.257 13.447 1.00 14.42 O ATOM 496 CB ASP A 32 4.802 4.358 11.194 1.00 53.34 C ATOM 497 CG ASP A 32 4.518 2.947 10.750 1.00 32.02 C ATOM 498 OD1 ASP A 32 5.452 2.121 10.719 1.00 70.03 O ATOM 499 OD2 ASP A 32 3.356 2.638 10.451 1.00 62.43 O ATOM 0 H ASP A 32 2.796 3.975 12.629 1.00 32.55 H new ATOM 0 HA ASP A 32 5.595 3.833 13.102 1.00 53.34 H new ATOM 0 HB2 ASP A 32 4.047 5.026 10.779 1.00 53.34 H new ATOM 0 HB3 ASP A 32 5.764 4.676 10.792 1.00 53.34 H new ATOM 504 N GLY A 33 4.117 6.759 13.093 1.00 21.44 N ATOM 505 CA GLY A 33 4.283 8.128 13.507 1.00 51.44 C ATOM 506 C GLY A 33 3.422 9.067 12.725 1.00 74.42 C ATOM 507 O GLY A 33 2.898 10.050 13.273 1.00 25.21 O ATOM 0 H GLY A 33 3.174 6.514 12.793 1.00 21.44 H new ATOM 0 HA2 GLY A 33 4.043 8.216 14.567 1.00 51.44 H new ATOM 0 HA3 GLY A 33 5.328 8.416 13.392 1.00 51.44 H new ATOM 511 N CYS A 34 3.266 8.785 11.447 1.00 24.34 N ATOM 512 CA CYS A 34 2.445 9.607 10.588 1.00 34.42 C ATOM 513 C CYS A 34 0.991 9.413 11.000 1.00 74.43 C ATOM 514 O CYS A 34 0.513 8.294 11.105 1.00 73.53 O ATOM 515 CB CYS A 34 2.682 9.263 9.111 1.00 44.33 C ATOM 516 SG CYS A 34 1.831 10.355 7.941 1.00 42.24 S ATOM 0 H CYS A 34 3.700 7.988 10.981 1.00 24.34 H new ATOM 0 HA CYS A 34 2.710 10.659 10.699 1.00 34.42 H new ATOM 0 HB2 CYS A 34 3.753 9.299 8.910 1.00 44.33 H new ATOM 0 HB3 CYS A 34 2.358 8.237 8.933 1.00 44.33 H new ATOM 521 N ARG A 35 0.306 10.499 11.241 1.00 14.40 N ATOM 522 CA ARG A 35 -1.020 10.447 11.843 1.00 62.11 C ATOM 523 C ARG A 35 -2.155 10.213 10.867 1.00 45.14 C ATOM 524 O ARG A 35 -3.323 10.158 11.262 1.00 3.20 O ATOM 525 CB ARG A 35 -1.243 11.639 12.756 1.00 42.31 C ATOM 526 CG ARG A 35 -0.231 11.637 13.878 1.00 62.24 C ATOM 527 CD ARG A 35 -0.333 12.824 14.784 1.00 43.35 C ATOM 528 NE ARG A 35 0.733 12.776 15.783 1.00 15.31 N ATOM 529 CZ ARG A 35 1.296 13.834 16.350 1.00 45.51 C ATOM 530 NH1 ARG A 35 0.826 15.049 16.104 1.00 33.52 N ATOM 531 NH2 ARG A 35 2.335 13.674 17.161 1.00 44.11 N ATOM 0 H ARG A 35 0.638 11.441 11.032 1.00 14.40 H new ATOM 0 HA ARG A 35 -1.039 9.547 12.458 1.00 62.11 H new ATOM 0 HB2 ARG A 35 -1.161 12.564 12.185 1.00 42.31 H new ATOM 0 HB3 ARG A 35 -2.252 11.607 13.167 1.00 42.31 H new ATOM 0 HG2 ARG A 35 -0.358 10.729 14.468 1.00 62.24 H new ATOM 0 HG3 ARG A 35 0.771 11.602 13.451 1.00 62.24 H new ATOM 0 HD2 ARG A 35 -0.259 13.744 14.204 1.00 43.35 H new ATOM 0 HD3 ARG A 35 -1.305 12.835 15.276 1.00 43.35 H new ATOM 0 HE ARG A 35 1.070 11.856 16.066 1.00 15.31 H new ATOM 0 HH11 ARG A 35 0.030 15.171 15.478 1.00 33.52 H new ATOM 0 HH12 ARG A 35 1.260 15.862 16.541 1.00 33.52 H new ATOM 0 HH21 ARG A 35 2.698 12.739 17.346 1.00 44.11 H new ATOM 0 HH22 ARG A 35 2.770 14.486 17.599 1.00 44.11 H new ATOM 545 N VAL A 36 -1.822 10.054 9.623 1.00 35.41 N ATOM 546 CA VAL A 36 -2.784 9.651 8.642 1.00 70.32 C ATOM 547 C VAL A 36 -2.458 8.214 8.196 1.00 22.13 C ATOM 548 O VAL A 36 -1.577 7.982 7.367 1.00 10.25 O ATOM 549 CB VAL A 36 -2.909 10.656 7.440 1.00 43.14 C ATOM 550 CG1 VAL A 36 -1.572 10.923 6.758 1.00 12.13 C ATOM 551 CG2 VAL A 36 -3.952 10.177 6.433 1.00 14.22 C ATOM 0 H VAL A 36 -0.880 10.199 9.259 1.00 35.41 H new ATOM 0 HA VAL A 36 -3.774 9.666 9.097 1.00 70.32 H new ATOM 0 HB VAL A 36 -3.243 11.606 7.858 1.00 43.14 H new ATOM 0 HG11 VAL A 36 -1.717 11.623 5.935 1.00 12.13 H new ATOM 0 HG12 VAL A 36 -0.874 11.349 7.479 1.00 12.13 H new ATOM 0 HG13 VAL A 36 -1.168 9.988 6.371 1.00 12.13 H new ATOM 0 HG21 VAL A 36 -4.019 10.890 5.611 1.00 14.22 H new ATOM 0 HG22 VAL A 36 -3.661 9.201 6.044 1.00 14.22 H new ATOM 0 HG23 VAL A 36 -4.922 10.097 6.924 1.00 14.22 H new ATOM 561 N PRO A 37 -3.121 7.224 8.802 1.00 62.14 N ATOM 562 CA PRO A 37 -2.839 5.840 8.517 1.00 70.41 C ATOM 563 C PRO A 37 -3.436 5.416 7.194 1.00 23.54 C ATOM 564 O PRO A 37 -4.649 5.601 6.938 1.00 71.21 O ATOM 565 CB PRO A 37 -3.488 5.090 9.677 1.00 72.15 C ATOM 566 CG PRO A 37 -4.575 5.987 10.167 1.00 2.34 C ATOM 567 CD PRO A 37 -4.196 7.389 9.783 1.00 50.51 C ATOM 0 HA PRO A 37 -1.771 5.642 8.430 1.00 70.41 H new ATOM 0 HB2 PRO A 37 -3.888 4.130 9.350 1.00 72.15 H new ATOM 0 HB3 PRO A 37 -2.764 4.882 10.465 1.00 72.15 H new ATOM 0 HG2 PRO A 37 -5.532 5.711 9.723 1.00 2.34 H new ATOM 0 HG3 PRO A 37 -4.688 5.901 11.248 1.00 2.34 H new ATOM 0 HD2 PRO A 37 -5.043 7.926 9.357 1.00 50.51 H new ATOM 0 HD3 PRO A 37 -3.859 7.960 10.648 1.00 50.51 H new ATOM 575 N ALA A 38 -2.613 4.820 6.379 1.00 74.11 N ATOM 576 CA ALA A 38 -2.990 4.416 5.071 1.00 42.03 C ATOM 577 C ALA A 38 -1.912 3.577 4.473 1.00 42.01 C ATOM 578 O ALA A 38 -0.742 3.721 4.812 1.00 61.21 O ATOM 579 CB ALA A 38 -3.245 5.630 4.187 1.00 52.11 C ATOM 0 H ALA A 38 -1.646 4.601 6.617 1.00 74.11 H new ATOM 0 HA ALA A 38 -3.910 3.835 5.138 1.00 42.03 H new ATOM 0 HB1 ALA A 38 -3.533 5.299 3.189 1.00 52.11 H new ATOM 0 HB2 ALA A 38 -4.048 6.230 4.616 1.00 52.11 H new ATOM 0 HB3 ALA A 38 -2.338 6.230 4.123 1.00 52.11 H new ATOM 585 N VAL A 39 -2.283 2.701 3.610 1.00 42.41 N ATOM 586 CA VAL A 39 -1.318 1.943 2.906 1.00 74.23 C ATOM 587 C VAL A 39 -1.144 2.579 1.551 1.00 31.23 C ATOM 588 O VAL A 39 -2.120 2.742 0.795 1.00 23.33 O ATOM 589 CB VAL A 39 -1.693 0.429 2.806 1.00 63.23 C ATOM 590 CG1 VAL A 39 -3.043 0.210 2.162 1.00 63.12 C ATOM 591 CG2 VAL A 39 -0.619 -0.355 2.075 1.00 74.11 C ATOM 0 H VAL A 39 -3.253 2.492 3.375 1.00 42.41 H new ATOM 0 HA VAL A 39 -0.374 1.956 3.451 1.00 74.23 H new ATOM 0 HB VAL A 39 -1.759 0.057 3.828 1.00 63.23 H new ATOM 0 HG11 VAL A 39 -3.256 -0.858 2.117 1.00 63.12 H new ATOM 0 HG12 VAL A 39 -3.813 0.708 2.752 1.00 63.12 H new ATOM 0 HG13 VAL A 39 -3.036 0.622 1.153 1.00 63.12 H new ATOM 0 HG21 VAL A 39 -0.908 -1.405 2.021 1.00 74.11 H new ATOM 0 HG22 VAL A 39 -0.502 0.041 1.066 1.00 74.11 H new ATOM 0 HG23 VAL A 39 0.326 -0.266 2.612 1.00 74.11 H new ATOM 601 N VAL A 40 0.054 3.017 1.261 1.00 1.05 N ATOM 602 CA VAL A 40 0.273 3.658 0.027 1.00 71.43 C ATOM 603 C VAL A 40 0.506 2.597 -1.033 1.00 15.24 C ATOM 604 O VAL A 40 1.404 1.737 -0.917 1.00 64.22 O ATOM 605 CB VAL A 40 1.434 4.724 0.074 1.00 0.43 C ATOM 606 CG1 VAL A 40 1.377 5.586 1.332 1.00 53.55 C ATOM 607 CG2 VAL A 40 2.818 4.159 -0.184 1.00 12.33 C ATOM 0 H VAL A 40 0.872 2.935 1.865 1.00 1.05 H new ATOM 0 HA VAL A 40 -0.616 4.237 -0.225 1.00 71.43 H new ATOM 0 HB VAL A 40 1.245 5.381 -0.775 1.00 0.43 H new ATOM 0 HG11 VAL A 40 2.197 6.304 1.318 1.00 53.55 H new ATOM 0 HG12 VAL A 40 0.427 6.120 1.365 1.00 53.55 H new ATOM 0 HG13 VAL A 40 1.466 4.950 2.213 1.00 53.55 H new ATOM 0 HG21 VAL A 40 3.554 4.961 -0.133 1.00 12.33 H new ATOM 0 HG22 VAL A 40 3.050 3.405 0.569 1.00 12.33 H new ATOM 0 HG23 VAL A 40 2.846 3.704 -1.174 1.00 12.33 H new ATOM 617 N PHE A 41 -0.336 2.591 -1.998 1.00 75.22 N ATOM 618 CA PHE A 41 -0.217 1.684 -3.073 1.00 10.53 C ATOM 619 C PHE A 41 0.589 2.282 -4.180 1.00 54.41 C ATOM 620 O PHE A 41 0.170 3.249 -4.818 1.00 11.01 O ATOM 621 CB PHE A 41 -1.584 1.216 -3.591 1.00 13.20 C ATOM 622 CG PHE A 41 -2.319 0.229 -2.704 1.00 21.50 C ATOM 623 CD1 PHE A 41 -1.628 -0.755 -1.996 1.00 34.33 C ATOM 624 CD2 PHE A 41 -3.696 0.266 -2.601 1.00 72.11 C ATOM 625 CE1 PHE A 41 -2.298 -1.666 -1.213 1.00 11.32 C ATOM 626 CE2 PHE A 41 -4.372 -0.652 -1.825 1.00 21.03 C ATOM 627 CZ PHE A 41 -3.670 -1.619 -1.129 1.00 32.34 C ATOM 0 H PHE A 41 -1.135 3.222 -2.063 1.00 75.22 H new ATOM 0 HA PHE A 41 0.303 0.804 -2.695 1.00 10.53 H new ATOM 0 HB2 PHE A 41 -2.218 2.091 -3.733 1.00 13.20 H new ATOM 0 HB3 PHE A 41 -1.444 0.761 -4.572 1.00 13.20 H new ATOM 0 HD1 PHE A 41 -0.551 -0.802 -2.064 1.00 34.33 H new ATOM 0 HD2 PHE A 41 -4.250 1.024 -3.135 1.00 72.11 H new ATOM 0 HE1 PHE A 41 -1.748 -2.417 -0.665 1.00 11.32 H new ATOM 0 HE2 PHE A 41 -5.449 -0.616 -1.761 1.00 21.03 H new ATOM 0 HZ PHE A 41 -4.199 -2.337 -0.520 1.00 32.34 H new ATOM 637 N THR A 42 1.756 1.742 -4.386 1.00 54.05 N ATOM 638 CA THR A 42 2.572 2.133 -5.482 1.00 22.22 C ATOM 639 C THR A 42 2.046 1.415 -6.702 1.00 14.13 C ATOM 640 O THR A 42 2.276 0.222 -6.871 1.00 10.35 O ATOM 641 CB THR A 42 4.044 1.747 -5.233 1.00 41.22 C ATOM 642 OG1 THR A 42 4.513 2.404 -4.039 1.00 71.14 O ATOM 643 CG2 THR A 42 4.928 2.110 -6.425 1.00 14.51 C ATOM 0 H THR A 42 2.162 1.018 -3.794 1.00 54.05 H new ATOM 0 HA THR A 42 2.537 3.214 -5.617 1.00 22.22 H new ATOM 0 HB THR A 42 4.102 0.666 -5.103 1.00 41.22 H new ATOM 0 HG1 THR A 42 5.448 2.159 -3.877 1.00 71.14 H new ATOM 0 HG21 THR A 42 5.958 1.824 -6.214 1.00 14.51 H new ATOM 0 HG22 THR A 42 4.578 1.581 -7.312 1.00 14.51 H new ATOM 0 HG23 THR A 42 4.879 3.185 -6.601 1.00 14.51 H new ATOM 651 N THR A 43 1.286 2.119 -7.496 1.00 44.22 N ATOM 652 CA THR A 43 0.675 1.548 -8.668 1.00 25.30 C ATOM 653 C THR A 43 1.723 1.194 -9.727 1.00 64.04 C ATOM 654 O THR A 43 2.904 1.506 -9.563 1.00 43.24 O ATOM 655 CB THR A 43 -0.396 2.499 -9.239 1.00 61.43 C ATOM 656 OG1 THR A 43 0.183 3.797 -9.507 1.00 72.13 O ATOM 657 CG2 THR A 43 -1.542 2.659 -8.251 1.00 33.33 C ATOM 0 H THR A 43 1.072 3.105 -7.350 1.00 44.22 H new ATOM 0 HA THR A 43 0.184 0.620 -8.374 1.00 25.30 H new ATOM 0 HB THR A 43 -0.776 2.070 -10.166 1.00 61.43 H new ATOM 0 HG1 THR A 43 0.332 4.270 -8.662 1.00 72.13 H new ATOM 0 HG21 THR A 43 -2.290 3.333 -8.668 1.00 33.33 H new ATOM 0 HG22 THR A 43 -1.996 1.687 -8.060 1.00 33.33 H new ATOM 0 HG23 THR A 43 -1.162 3.072 -7.317 1.00 33.33 H new ATOM 665 N LEU A 44 1.297 0.549 -10.799 1.00 34.31 N ATOM 666 CA LEU A 44 2.178 0.167 -11.880 1.00 41.21 C ATOM 667 C LEU A 44 2.815 1.401 -12.521 1.00 71.32 C ATOM 668 O LEU A 44 3.937 1.352 -13.026 1.00 14.13 O ATOM 669 CB LEU A 44 1.395 -0.628 -12.911 1.00 42.34 C ATOM 670 CG LEU A 44 0.762 -1.941 -12.426 1.00 14.23 C ATOM 671 CD1 LEU A 44 -0.021 -2.600 -13.549 1.00 41.32 C ATOM 672 CD2 LEU A 44 1.824 -2.893 -11.890 1.00 1.11 C ATOM 0 H LEU A 44 0.325 0.276 -10.941 1.00 34.31 H new ATOM 0 HA LEU A 44 2.981 -0.454 -11.483 1.00 41.21 H new ATOM 0 HB2 LEU A 44 0.602 0.009 -13.303 1.00 42.34 H new ATOM 0 HB3 LEU A 44 2.061 -0.857 -13.743 1.00 42.34 H new ATOM 0 HG LEU A 44 0.075 -1.705 -11.613 1.00 14.23 H new ATOM 0 HD11 LEU A 44 -0.463 -3.529 -13.188 1.00 41.32 H new ATOM 0 HD12 LEU A 44 -0.811 -1.928 -13.884 1.00 41.32 H new ATOM 0 HD13 LEU A 44 0.649 -2.816 -14.381 1.00 41.32 H new ATOM 0 HD21 LEU A 44 1.350 -3.815 -11.553 1.00 1.11 H new ATOM 0 HD22 LEU A 44 2.540 -3.121 -12.679 1.00 1.11 H new ATOM 0 HD23 LEU A 44 2.343 -2.425 -11.053 1.00 1.11 H new ATOM 684 N ARG A 45 2.090 2.503 -12.470 1.00 24.04 N ATOM 685 CA ARG A 45 2.566 3.788 -12.960 1.00 24.44 C ATOM 686 C ARG A 45 3.628 4.368 -11.996 1.00 43.51 C ATOM 687 O ARG A 45 4.383 5.274 -12.349 1.00 71.33 O ATOM 688 CB ARG A 45 1.374 4.755 -13.108 1.00 2.10 C ATOM 689 CG ARG A 45 1.733 6.145 -13.612 1.00 65.32 C ATOM 690 CD ARG A 45 2.420 6.090 -14.962 1.00 71.11 C ATOM 691 NE ARG A 45 2.829 7.421 -15.416 1.00 74.24 N ATOM 692 CZ ARG A 45 3.787 7.656 -16.312 1.00 72.21 C ATOM 693 NH1 ARG A 45 4.443 6.644 -16.878 1.00 42.40 N ATOM 694 NH2 ARG A 45 4.087 8.897 -16.638 1.00 31.42 N ATOM 0 H ARG A 45 1.146 2.534 -12.085 1.00 24.04 H new ATOM 0 HA ARG A 45 3.033 3.654 -13.936 1.00 24.44 H new ATOM 0 HB2 ARG A 45 0.649 4.313 -13.792 1.00 2.10 H new ATOM 0 HB3 ARG A 45 0.881 4.852 -12.140 1.00 2.10 H new ATOM 0 HG2 ARG A 45 0.829 6.750 -13.688 1.00 65.32 H new ATOM 0 HG3 ARG A 45 2.386 6.637 -12.891 1.00 65.32 H new ATOM 0 HD2 ARG A 45 3.294 5.442 -14.899 1.00 71.11 H new ATOM 0 HD3 ARG A 45 1.747 5.646 -15.695 1.00 71.11 H new ATOM 0 HE ARG A 45 2.346 8.226 -15.018 1.00 74.24 H new ATOM 0 HH11 ARG A 45 4.213 5.683 -16.626 1.00 42.40 H new ATOM 0 HH12 ARG A 45 5.175 6.830 -17.563 1.00 42.40 H new ATOM 0 HH21 ARG A 45 3.587 9.673 -16.205 1.00 31.42 H new ATOM 0 HH22 ARG A 45 4.820 9.081 -17.323 1.00 31.42 H new ATOM 708 N GLY A 46 3.676 3.835 -10.795 1.00 51.42 N ATOM 709 CA GLY A 46 4.628 4.282 -9.814 1.00 12.13 C ATOM 710 C GLY A 46 4.038 5.294 -8.866 1.00 12.51 C ATOM 711 O GLY A 46 4.649 5.637 -7.872 1.00 54.24 O ATOM 0 H GLY A 46 3.060 3.086 -10.477 1.00 51.42 H new ATOM 0 HA2 GLY A 46 4.992 3.425 -9.247 1.00 12.13 H new ATOM 0 HA3 GLY A 46 5.489 4.719 -10.319 1.00 12.13 H new ATOM 715 N ARG A 47 2.840 5.742 -9.161 1.00 34.03 N ATOM 716 CA ARG A 47 2.189 6.768 -8.376 1.00 40.03 C ATOM 717 C ARG A 47 1.665 6.102 -7.116 1.00 15.54 C ATOM 718 O ARG A 47 0.974 5.069 -7.192 1.00 13.54 O ATOM 719 CB ARG A 47 1.021 7.322 -9.194 1.00 3.11 C ATOM 720 CG ARG A 47 0.521 8.749 -8.875 1.00 71.23 C ATOM 721 CD ARG A 47 -0.121 8.921 -7.502 1.00 10.11 C ATOM 722 NE ARG A 47 -0.697 10.274 -7.356 1.00 13.53 N ATOM 723 CZ ARG A 47 -1.199 10.808 -6.227 1.00 43.50 C ATOM 724 NH1 ARG A 47 -1.115 10.164 -5.080 1.00 5.23 N ATOM 725 NH2 ARG A 47 -1.761 12.009 -6.256 1.00 52.31 N ATOM 0 H ARG A 47 2.289 5.407 -9.951 1.00 34.03 H new ATOM 0 HA ARG A 47 2.870 7.580 -8.120 1.00 40.03 H new ATOM 0 HB2 ARG A 47 1.308 7.297 -10.245 1.00 3.11 H new ATOM 0 HB3 ARG A 47 0.179 6.640 -9.077 1.00 3.11 H new ATOM 0 HG2 ARG A 47 1.362 9.437 -8.954 1.00 71.23 H new ATOM 0 HG3 ARG A 47 -0.203 9.042 -9.636 1.00 71.23 H new ATOM 0 HD2 ARG A 47 -0.901 8.172 -7.364 1.00 10.11 H new ATOM 0 HD3 ARG A 47 0.624 8.752 -6.724 1.00 10.11 H new ATOM 0 HE ARG A 47 -0.716 10.860 -8.191 1.00 13.53 H new ATOM 0 HH11 ARG A 47 -0.665 9.249 -5.040 1.00 5.23 H new ATOM 0 HH12 ARG A 47 -1.500 10.580 -4.232 1.00 5.23 H new ATOM 0 HH21 ARG A 47 -1.812 12.527 -7.133 1.00 52.31 H new ATOM 0 HH22 ARG A 47 -2.142 12.415 -5.401 1.00 52.31 H new ATOM 739 N GLN A 48 2.001 6.652 -5.999 1.00 43.20 N ATOM 740 CA GLN A 48 1.566 6.125 -4.726 1.00 15.42 C ATOM 741 C GLN A 48 0.212 6.678 -4.415 1.00 52.14 C ATOM 742 O GLN A 48 0.030 7.877 -4.392 1.00 62.12 O ATOM 743 CB GLN A 48 2.528 6.463 -3.547 1.00 44.11 C ATOM 744 CG GLN A 48 3.965 5.926 -3.635 1.00 71.24 C ATOM 745 CD GLN A 48 4.914 6.739 -4.517 1.00 64.32 C ATOM 746 OE1 GLN A 48 4.525 7.368 -5.489 1.00 52.42 O ATOM 747 NE2 GLN A 48 6.166 6.728 -4.164 1.00 31.13 N ATOM 0 H GLN A 48 2.587 7.484 -5.930 1.00 43.20 H new ATOM 0 HA GLN A 48 1.551 5.039 -4.821 1.00 15.42 H new ATOM 0 HB2 GLN A 48 2.578 7.548 -3.453 1.00 44.11 H new ATOM 0 HB3 GLN A 48 2.082 6.084 -2.628 1.00 44.11 H new ATOM 0 HG2 GLN A 48 4.381 5.880 -2.628 1.00 71.24 H new ATOM 0 HG3 GLN A 48 3.931 4.904 -4.012 1.00 71.24 H new ATOM 0 HE21 GLN A 48 6.461 6.193 -3.347 1.00 31.13 H new ATOM 0 HE22 GLN A 48 6.853 7.254 -4.704 1.00 31.13 H new ATOM 756 N LEU A 49 -0.728 5.828 -4.190 1.00 74.00 N ATOM 757 CA LEU A 49 -2.067 6.270 -3.894 1.00 0.45 C ATOM 758 C LEU A 49 -2.548 5.445 -2.746 1.00 70.24 C ATOM 759 O LEU A 49 -2.373 4.237 -2.736 1.00 64.00 O ATOM 760 CB LEU A 49 -2.965 6.125 -5.126 1.00 2.50 C ATOM 761 CG LEU A 49 -4.259 6.981 -5.155 1.00 50.50 C ATOM 762 CD1 LEU A 49 -4.923 6.860 -6.480 1.00 31.42 C ATOM 763 CD2 LEU A 49 -5.245 6.603 -4.072 1.00 32.23 C ATOM 0 H LEU A 49 -0.604 4.816 -4.203 1.00 74.00 H new ATOM 0 HA LEU A 49 -2.090 7.327 -3.627 1.00 0.45 H new ATOM 0 HB2 LEU A 49 -2.374 6.373 -6.008 1.00 2.50 H new ATOM 0 HB3 LEU A 49 -3.249 5.077 -5.217 1.00 2.50 H new ATOM 0 HG LEU A 49 -3.951 8.010 -4.973 1.00 50.50 H new ATOM 0 HD11 LEU A 49 -5.830 7.465 -6.489 1.00 31.42 H new ATOM 0 HD12 LEU A 49 -4.246 7.209 -7.260 1.00 31.42 H new ATOM 0 HD13 LEU A 49 -5.181 5.817 -6.664 1.00 31.42 H new ATOM 0 HD21 LEU A 49 -6.128 7.238 -4.146 1.00 32.23 H new ATOM 0 HD22 LEU A 49 -5.537 5.560 -4.194 1.00 32.23 H new ATOM 0 HD23 LEU A 49 -4.782 6.739 -3.095 1.00 32.23 H new ATOM 775 N CYS A 50 -3.120 6.073 -1.785 1.00 3.51 N ATOM 776 CA CYS A 50 -3.404 5.413 -0.560 1.00 1.01 C ATOM 777 C CYS A 50 -4.805 4.850 -0.469 1.00 12.23 C ATOM 778 O CYS A 50 -5.761 5.419 -1.000 1.00 41.21 O ATOM 779 CB CYS A 50 -3.125 6.414 0.473 1.00 72.44 C ATOM 780 SG CYS A 50 -1.529 7.141 0.129 1.00 13.55 S ATOM 0 H CYS A 50 -3.404 7.052 -1.822 1.00 3.51 H new ATOM 0 HA CYS A 50 -2.788 4.521 -0.448 1.00 1.01 H new ATOM 0 HB2 CYS A 50 -3.899 7.181 0.478 1.00 72.44 H new ATOM 0 HB3 CYS A 50 -3.128 5.952 1.460 1.00 72.44 H new ATOM 785 N ALA A 51 -4.912 3.718 0.205 1.00 54.44 N ATOM 786 CA ALA A 51 -6.172 3.048 0.406 1.00 31.20 C ATOM 787 C ALA A 51 -6.414 2.801 1.887 1.00 3.01 C ATOM 788 O ALA A 51 -5.453 2.807 2.671 1.00 31.24 O ATOM 789 CB ALA A 51 -6.216 1.769 -0.398 1.00 1.22 C ATOM 0 H ALA A 51 -4.117 3.240 0.629 1.00 54.44 H new ATOM 0 HA ALA A 51 -6.979 3.688 0.050 1.00 31.20 H new ATOM 0 HB1 ALA A 51 -7.173 1.271 -0.238 1.00 1.22 H new ATOM 0 HB2 ALA A 51 -6.100 2.001 -1.457 1.00 1.22 H new ATOM 0 HB3 ALA A 51 -5.407 1.111 -0.080 1.00 1.22 H new ATOM 795 N PRO A 52 -7.701 2.594 2.304 1.00 3.04 N ATOM 796 CA PRO A 52 -8.053 2.426 3.722 1.00 31.33 C ATOM 797 C PRO A 52 -7.538 1.091 4.307 1.00 41.43 C ATOM 798 O PRO A 52 -8.072 0.025 4.025 1.00 31.52 O ATOM 799 CB PRO A 52 -9.579 2.470 3.706 1.00 65.20 C ATOM 800 CG PRO A 52 -9.956 1.972 2.360 1.00 14.42 C ATOM 801 CD PRO A 52 -8.906 2.475 1.429 1.00 20.41 C ATOM 0 HA PRO A 52 -7.600 3.190 4.354 1.00 31.33 H new ATOM 0 HB2 PRO A 52 -10.001 1.844 4.492 1.00 65.20 H new ATOM 0 HB3 PRO A 52 -9.948 3.482 3.871 1.00 65.20 H new ATOM 0 HG2 PRO A 52 -10.002 0.883 2.345 1.00 14.42 H new ATOM 0 HG3 PRO A 52 -10.942 2.337 2.071 1.00 14.42 H new ATOM 0 HD2 PRO A 52 -8.737 1.785 0.603 1.00 20.41 H new ATOM 0 HD3 PRO A 52 -9.182 3.434 0.992 1.00 20.41 H new ATOM 809 N PRO A 53 -6.516 1.154 5.165 1.00 41.52 N ATOM 810 CA PRO A 53 -5.809 -0.038 5.663 1.00 52.13 C ATOM 811 C PRO A 53 -6.599 -0.837 6.692 1.00 24.00 C ATOM 812 O PRO A 53 -6.221 -1.954 7.053 1.00 23.25 O ATOM 813 CB PRO A 53 -4.558 0.561 6.303 1.00 62.22 C ATOM 814 CG PRO A 53 -4.980 1.909 6.759 1.00 73.14 C ATOM 815 CD PRO A 53 -5.973 2.395 5.741 1.00 33.11 C ATOM 0 HA PRO A 53 -5.619 -0.754 4.863 1.00 52.13 H new ATOM 0 HB2 PRO A 53 -4.209 -0.048 7.137 1.00 62.22 H new ATOM 0 HB3 PRO A 53 -3.738 0.623 5.588 1.00 62.22 H new ATOM 0 HG2 PRO A 53 -5.428 1.863 7.751 1.00 73.14 H new ATOM 0 HG3 PRO A 53 -4.127 2.584 6.826 1.00 73.14 H new ATOM 0 HD2 PRO A 53 -6.755 2.999 6.201 1.00 33.11 H new ATOM 0 HD3 PRO A 53 -5.497 3.015 4.981 1.00 33.11 H new ATOM 823 N ASP A 54 -7.683 -0.275 7.157 1.00 23.12 N ATOM 824 CA ASP A 54 -8.502 -0.925 8.165 1.00 11.12 C ATOM 825 C ASP A 54 -9.669 -1.667 7.484 1.00 3.25 C ATOM 826 O ASP A 54 -10.299 -2.553 8.067 1.00 62.24 O ATOM 827 CB ASP A 54 -9.015 0.139 9.147 1.00 15.41 C ATOM 828 CG ASP A 54 -9.722 -0.424 10.367 1.00 75.11 C ATOM 829 OD1 ASP A 54 -10.947 -0.599 10.333 1.00 11.41 O ATOM 830 OD2 ASP A 54 -9.053 -0.646 11.403 1.00 53.42 O ATOM 0 H ASP A 54 -8.027 0.637 6.856 1.00 23.12 H new ATOM 0 HA ASP A 54 -7.915 -1.659 8.718 1.00 11.12 H new ATOM 0 HB2 ASP A 54 -8.173 0.747 9.478 1.00 15.41 H new ATOM 0 HB3 ASP A 54 -9.700 0.803 8.619 1.00 15.41 H new ATOM 835 N GLN A 55 -9.916 -1.322 6.227 1.00 24.34 N ATOM 836 CA GLN A 55 -10.997 -1.902 5.447 1.00 50.44 C ATOM 837 C GLN A 55 -10.642 -3.264 4.824 1.00 1.24 C ATOM 838 O GLN A 55 -9.504 -3.498 4.393 1.00 33.11 O ATOM 839 CB GLN A 55 -11.529 -0.906 4.407 1.00 42.21 C ATOM 840 CG GLN A 55 -12.524 0.134 4.956 1.00 22.23 C ATOM 841 CD GLN A 55 -12.039 0.948 6.156 1.00 23.35 C ATOM 842 OE1 GLN A 55 -11.430 1.994 6.011 1.00 22.23 O ATOM 843 NE2 GLN A 55 -12.333 0.482 7.338 1.00 3.31 N ATOM 0 H GLN A 55 -9.368 -0.628 5.719 1.00 24.34 H new ATOM 0 HA GLN A 55 -11.804 -2.112 6.149 1.00 50.44 H new ATOM 0 HB2 GLN A 55 -10.684 -0.380 3.963 1.00 42.21 H new ATOM 0 HB3 GLN A 55 -12.014 -1.464 3.606 1.00 42.21 H new ATOM 0 HG2 GLN A 55 -12.780 0.824 4.152 1.00 22.23 H new ATOM 0 HG3 GLN A 55 -13.442 -0.382 5.238 1.00 22.23 H new ATOM 0 HE21 GLN A 55 -12.844 -0.396 7.427 1.00 3.31 H new ATOM 0 HE22 GLN A 55 -12.052 0.996 8.173 1.00 3.31 H new ATOM 852 N PRO A 56 -11.648 -4.170 4.756 1.00 63.42 N ATOM 853 CA PRO A 56 -11.490 -5.563 4.295 1.00 15.44 C ATOM 854 C PRO A 56 -10.939 -5.715 2.890 1.00 33.43 C ATOM 855 O PRO A 56 -10.124 -6.593 2.637 1.00 12.31 O ATOM 856 CB PRO A 56 -12.920 -6.116 4.330 1.00 44.53 C ATOM 857 CG PRO A 56 -13.797 -4.917 4.365 1.00 43.44 C ATOM 858 CD PRO A 56 -13.045 -3.909 5.154 1.00 11.22 C ATOM 0 HA PRO A 56 -10.767 -6.079 4.927 1.00 15.44 H new ATOM 0 HB2 PRO A 56 -13.127 -6.730 3.454 1.00 44.53 H new ATOM 0 HB3 PRO A 56 -13.078 -6.746 5.205 1.00 44.53 H new ATOM 0 HG2 PRO A 56 -14.007 -4.553 3.359 1.00 43.44 H new ATOM 0 HG3 PRO A 56 -14.757 -5.144 4.829 1.00 43.44 H new ATOM 0 HD2 PRO A 56 -13.353 -2.892 4.912 1.00 11.22 H new ATOM 0 HD3 PRO A 56 -13.193 -4.040 6.226 1.00 11.22 H new ATOM 866 N TRP A 57 -11.374 -4.870 1.976 1.00 45.34 N ATOM 867 CA TRP A 57 -10.963 -5.020 0.577 1.00 13.33 C ATOM 868 C TRP A 57 -9.452 -4.786 0.433 1.00 54.43 C ATOM 869 O TRP A 57 -8.805 -5.339 -0.458 1.00 35.11 O ATOM 870 CB TRP A 57 -11.764 -4.089 -0.380 1.00 0.35 C ATOM 871 CG TRP A 57 -11.361 -2.641 -0.355 1.00 72.43 C ATOM 872 CD1 TRP A 57 -11.780 -1.662 0.501 1.00 61.12 C ATOM 873 CD2 TRP A 57 -10.447 -2.013 -1.261 1.00 4.52 C ATOM 874 NE1 TRP A 57 -11.166 -0.479 0.187 1.00 42.52 N ATOM 875 CE2 TRP A 57 -10.344 -0.672 -0.892 1.00 21.23 C ATOM 876 CE3 TRP A 57 -9.701 -2.469 -2.349 1.00 11.35 C ATOM 877 CZ2 TRP A 57 -9.521 0.217 -1.566 1.00 34.03 C ATOM 878 CZ3 TRP A 57 -8.891 -1.581 -3.013 1.00 15.22 C ATOM 879 CH2 TRP A 57 -8.806 -0.252 -2.616 1.00 32.14 C ATOM 0 H TRP A 57 -11.999 -4.085 2.161 1.00 45.34 H new ATOM 0 HA TRP A 57 -11.190 -6.044 0.281 1.00 13.33 H new ATOM 0 HB2 TRP A 57 -11.655 -4.462 -1.398 1.00 0.35 H new ATOM 0 HB3 TRP A 57 -12.822 -4.159 -0.127 1.00 0.35 H new ATOM 0 HD1 TRP A 57 -12.489 -1.800 1.304 1.00 61.12 H new ATOM 0 HE1 TRP A 57 -11.299 0.405 0.678 1.00 42.52 H new ATOM 0 HE3 TRP A 57 -9.760 -3.501 -2.663 1.00 11.35 H new ATOM 0 HZ2 TRP A 57 -9.452 1.251 -1.263 1.00 34.03 H new ATOM 0 HZ3 TRP A 57 -8.310 -1.921 -3.858 1.00 15.22 H new ATOM 0 HH2 TRP A 57 -8.156 0.421 -3.156 1.00 32.14 H new ATOM 890 N VAL A 58 -8.901 -4.000 1.344 1.00 13.00 N ATOM 891 CA VAL A 58 -7.501 -3.669 1.320 1.00 33.25 C ATOM 892 C VAL A 58 -6.642 -4.780 1.931 1.00 74.30 C ATOM 893 O VAL A 58 -5.592 -5.118 1.391 1.00 31.11 O ATOM 894 CB VAL A 58 -7.213 -2.295 2.006 1.00 75.30 C ATOM 895 CG1 VAL A 58 -5.734 -2.040 2.119 1.00 24.41 C ATOM 896 CG2 VAL A 58 -7.840 -1.168 1.212 1.00 62.54 C ATOM 0 H VAL A 58 -9.418 -3.579 2.116 1.00 13.00 H new ATOM 0 HA VAL A 58 -7.221 -3.576 0.271 1.00 33.25 H new ATOM 0 HB VAL A 58 -7.646 -2.334 3.006 1.00 75.30 H new ATOM 0 HG11 VAL A 58 -5.567 -1.076 2.600 1.00 24.41 H new ATOM 0 HG12 VAL A 58 -5.273 -2.828 2.715 1.00 24.41 H new ATOM 0 HG13 VAL A 58 -5.289 -2.030 1.124 1.00 24.41 H new ATOM 0 HG21 VAL A 58 -7.631 -0.217 1.702 1.00 62.54 H new ATOM 0 HG22 VAL A 58 -7.423 -1.156 0.205 1.00 62.54 H new ATOM 0 HG23 VAL A 58 -8.918 -1.318 1.156 1.00 62.54 H new ATOM 906 N GLU A 59 -7.099 -5.382 3.010 1.00 24.41 N ATOM 907 CA GLU A 59 -6.286 -6.390 3.685 1.00 70.41 C ATOM 908 C GLU A 59 -5.969 -7.604 2.784 1.00 32.34 C ATOM 909 O GLU A 59 -4.849 -8.116 2.813 1.00 71.22 O ATOM 910 CB GLU A 59 -6.873 -6.811 5.039 1.00 13.42 C ATOM 911 CG GLU A 59 -8.220 -7.479 4.966 1.00 72.52 C ATOM 912 CD GLU A 59 -8.742 -7.865 6.316 1.00 61.23 C ATOM 913 OE1 GLU A 59 -8.337 -8.924 6.835 1.00 20.13 O ATOM 914 OE2 GLU A 59 -9.568 -7.126 6.875 1.00 20.45 O ATOM 0 H GLU A 59 -8.008 -5.201 3.436 1.00 24.41 H new ATOM 0 HA GLU A 59 -5.331 -5.909 3.897 1.00 70.41 H new ATOM 0 HB2 GLU A 59 -6.173 -7.490 5.527 1.00 13.42 H new ATOM 0 HB3 GLU A 59 -6.955 -5.928 5.673 1.00 13.42 H new ATOM 0 HG2 GLU A 59 -8.930 -6.807 4.484 1.00 72.52 H new ATOM 0 HG3 GLU A 59 -8.148 -8.368 4.340 1.00 72.52 H new ATOM 921 N ARG A 60 -6.929 -8.026 1.939 1.00 32.11 N ATOM 922 CA ARG A 60 -6.683 -9.182 1.053 1.00 15.30 C ATOM 923 C ARG A 60 -5.661 -8.865 -0.038 1.00 40.34 C ATOM 924 O ARG A 60 -4.809 -9.697 -0.363 1.00 2.30 O ATOM 925 CB ARG A 60 -7.967 -9.812 0.438 1.00 42.01 C ATOM 926 CG ARG A 60 -8.899 -10.520 1.433 1.00 42.03 C ATOM 927 CD ARG A 60 -9.650 -9.548 2.311 1.00 61.40 C ATOM 928 NE ARG A 60 -10.364 -10.207 3.415 1.00 0.21 N ATOM 929 CZ ARG A 60 -11.642 -9.977 3.761 1.00 32.11 C ATOM 930 NH1 ARG A 60 -12.441 -9.258 2.966 1.00 55.11 N ATOM 931 NH2 ARG A 60 -12.130 -10.499 4.882 1.00 33.24 N ATOM 0 H ARG A 60 -7.852 -7.602 1.850 1.00 32.11 H new ATOM 0 HA ARG A 60 -6.265 -9.941 1.714 1.00 15.30 H new ATOM 0 HB2 ARG A 60 -8.531 -9.026 -0.065 1.00 42.01 H new ATOM 0 HB3 ARG A 60 -7.668 -10.529 -0.326 1.00 42.01 H new ATOM 0 HG2 ARG A 60 -9.612 -11.135 0.884 1.00 42.03 H new ATOM 0 HG3 ARG A 60 -8.313 -11.193 2.059 1.00 42.03 H new ATOM 0 HD2 ARG A 60 -8.949 -8.821 2.721 1.00 61.40 H new ATOM 0 HD3 ARG A 60 -10.365 -8.994 1.702 1.00 61.40 H new ATOM 0 HE ARG A 60 -9.847 -10.895 3.963 1.00 0.21 H new ATOM 0 HH11 ARG A 60 -12.082 -8.880 2.090 1.00 55.11 H new ATOM 0 HH12 ARG A 60 -13.410 -9.088 3.236 1.00 55.11 H new ATOM 0 HH21 ARG A 60 -11.535 -11.073 5.479 1.00 33.24 H new ATOM 0 HH22 ARG A 60 -13.100 -10.325 5.146 1.00 33.24 H new ATOM 945 N ILE A 61 -5.721 -7.660 -0.584 1.00 3.23 N ATOM 946 CA ILE A 61 -4.770 -7.259 -1.619 1.00 54.24 C ATOM 947 C ILE A 61 -3.377 -7.039 -1.052 1.00 73.33 C ATOM 948 O ILE A 61 -2.372 -7.312 -1.725 1.00 34.23 O ATOM 949 CB ILE A 61 -5.247 -6.055 -2.457 1.00 1.15 C ATOM 950 CG1 ILE A 61 -5.737 -4.926 -1.547 1.00 63.02 C ATOM 951 CG2 ILE A 61 -6.318 -6.496 -3.449 1.00 3.33 C ATOM 952 CD1 ILE A 61 -6.217 -3.691 -2.259 1.00 73.30 C ATOM 0 H ILE A 61 -6.407 -6.948 -0.334 1.00 3.23 H new ATOM 0 HA ILE A 61 -4.714 -8.098 -2.312 1.00 54.24 H new ATOM 0 HB ILE A 61 -4.407 -5.664 -3.031 1.00 1.15 H new ATOM 0 HG12 ILE A 61 -6.549 -5.307 -0.927 1.00 63.02 H new ATOM 0 HG13 ILE A 61 -4.927 -4.646 -0.874 1.00 63.02 H new ATOM 0 HG21 ILE A 61 -6.647 -5.638 -4.035 1.00 3.33 H new ATOM 0 HG22 ILE A 61 -5.907 -7.254 -4.116 1.00 3.33 H new ATOM 0 HG23 ILE A 61 -7.167 -6.912 -2.907 1.00 3.33 H new ATOM 0 HD11 ILE A 61 -6.542 -2.952 -1.527 1.00 73.30 H new ATOM 0 HD12 ILE A 61 -5.405 -3.277 -2.857 1.00 73.30 H new ATOM 0 HD13 ILE A 61 -7.052 -3.948 -2.911 1.00 73.30 H new ATOM 964 N ILE A 62 -3.319 -6.563 0.189 1.00 62.24 N ATOM 965 CA ILE A 62 -2.055 -6.450 0.909 1.00 1.25 C ATOM 966 C ILE A 62 -1.446 -7.837 1.078 1.00 25.02 C ATOM 967 O ILE A 62 -0.271 -8.040 0.806 1.00 22.21 O ATOM 968 CB ILE A 62 -2.234 -5.793 2.310 1.00 15.22 C ATOM 969 CG1 ILE A 62 -2.727 -4.355 2.173 1.00 40.15 C ATOM 970 CG2 ILE A 62 -0.937 -5.836 3.115 1.00 75.23 C ATOM 971 CD1 ILE A 62 -2.938 -3.657 3.499 1.00 63.35 C ATOM 0 H ILE A 62 -4.134 -6.249 0.717 1.00 62.24 H new ATOM 0 HA ILE A 62 -1.396 -5.809 0.323 1.00 1.25 H new ATOM 0 HB ILE A 62 -2.985 -6.369 2.851 1.00 15.22 H new ATOM 0 HG12 ILE A 62 -2.006 -3.787 1.584 1.00 40.15 H new ATOM 0 HG13 ILE A 62 -3.665 -4.353 1.618 1.00 40.15 H new ATOM 0 HG21 ILE A 62 -1.096 -5.369 4.087 1.00 75.23 H new ATOM 0 HG22 ILE A 62 -0.630 -6.872 3.256 1.00 75.23 H new ATOM 0 HG23 ILE A 62 -0.157 -5.297 2.577 1.00 75.23 H new ATOM 0 HD11 ILE A 62 -3.288 -2.640 3.323 1.00 63.35 H new ATOM 0 HD12 ILE A 62 -3.681 -4.201 4.082 1.00 63.35 H new ATOM 0 HD13 ILE A 62 -1.997 -3.627 4.048 1.00 63.35 H new ATOM 983 N GLN A 63 -2.268 -8.790 1.507 1.00 64.11 N ATOM 984 CA GLN A 63 -1.837 -10.178 1.677 1.00 41.53 C ATOM 985 C GLN A 63 -1.314 -10.753 0.388 1.00 52.13 C ATOM 986 O GLN A 63 -0.311 -11.458 0.377 1.00 70.53 O ATOM 987 CB GLN A 63 -2.970 -11.049 2.192 1.00 72.22 C ATOM 988 CG GLN A 63 -3.398 -10.745 3.605 1.00 74.23 C ATOM 989 CD GLN A 63 -2.273 -10.947 4.604 1.00 31.12 C ATOM 990 OE1 GLN A 63 -1.384 -11.776 4.400 1.00 53.25 O ATOM 991 NE2 GLN A 63 -2.295 -10.208 5.677 1.00 32.01 N ATOM 0 H GLN A 63 -3.246 -8.626 1.746 1.00 64.11 H new ATOM 0 HA GLN A 63 -1.033 -10.170 2.412 1.00 41.53 H new ATOM 0 HB2 GLN A 63 -3.830 -10.933 1.532 1.00 72.22 H new ATOM 0 HB3 GLN A 63 -2.663 -12.093 2.135 1.00 72.22 H new ATOM 0 HG2 GLN A 63 -3.751 -9.715 3.662 1.00 74.23 H new ATOM 0 HG3 GLN A 63 -4.238 -11.385 3.873 1.00 74.23 H new ATOM 0 HE21 GLN A 63 -3.046 -9.531 5.815 1.00 32.01 H new ATOM 0 HE22 GLN A 63 -1.562 -10.306 6.379 1.00 32.01 H new ATOM 1000 N ARG A 64 -1.989 -10.447 -0.695 1.00 52.43 N ATOM 1001 CA ARG A 64 -1.585 -10.911 -1.998 1.00 53.14 C ATOM 1002 C ARG A 64 -0.178 -10.408 -2.355 1.00 21.33 C ATOM 1003 O ARG A 64 0.642 -11.162 -2.889 1.00 23.04 O ATOM 1004 CB ARG A 64 -2.619 -10.520 -3.056 1.00 31.03 C ATOM 1005 CG ARG A 64 -2.306 -11.049 -4.432 1.00 24.11 C ATOM 1006 CD ARG A 64 -3.407 -10.721 -5.416 1.00 42.32 C ATOM 1007 NE ARG A 64 -3.121 -11.260 -6.750 1.00 14.25 N ATOM 1008 CZ ARG A 64 -3.987 -11.304 -7.765 1.00 15.30 C ATOM 1009 NH1 ARG A 64 -5.236 -10.870 -7.605 1.00 63.23 N ATOM 1010 NH2 ARG A 64 -3.605 -11.796 -8.938 1.00 14.41 N ATOM 0 H ARG A 64 -2.831 -9.871 -0.696 1.00 52.43 H new ATOM 0 HA ARG A 64 -1.537 -12.000 -1.974 1.00 53.14 H new ATOM 0 HB2 ARG A 64 -3.598 -10.888 -2.749 1.00 31.03 H new ATOM 0 HB3 ARG A 64 -2.687 -9.433 -3.101 1.00 31.03 H new ATOM 0 HG2 ARG A 64 -1.366 -10.623 -4.781 1.00 24.11 H new ATOM 0 HG3 ARG A 64 -2.169 -12.129 -4.385 1.00 24.11 H new ATOM 0 HD2 ARG A 64 -4.351 -11.127 -5.054 1.00 42.32 H new ATOM 0 HD3 ARG A 64 -3.529 -9.640 -5.479 1.00 42.32 H new ATOM 0 HE ARG A 64 -2.185 -11.631 -6.915 1.00 14.25 H new ATOM 0 HH11 ARG A 64 -5.536 -10.501 -6.703 1.00 63.23 H new ATOM 0 HH12 ARG A 64 -5.892 -10.907 -8.385 1.00 63.23 H new ATOM 0 HH21 ARG A 64 -2.652 -12.139 -9.061 1.00 14.41 H new ATOM 0 HH22 ARG A 64 -4.264 -11.831 -9.715 1.00 14.41 H new ATOM 1024 N LEU A 65 0.117 -9.157 -2.040 1.00 12.13 N ATOM 1025 CA LEU A 65 1.445 -8.633 -2.294 1.00 13.12 C ATOM 1026 C LEU A 65 2.457 -9.170 -1.266 1.00 31.45 C ATOM 1027 O LEU A 65 3.648 -9.318 -1.564 1.00 74.35 O ATOM 1028 CB LEU A 65 1.452 -7.105 -2.322 1.00 1.13 C ATOM 1029 CG LEU A 65 0.607 -6.431 -3.416 1.00 12.51 C ATOM 1030 CD1 LEU A 65 0.720 -4.929 -3.307 1.00 14.13 C ATOM 1031 CD2 LEU A 65 1.025 -6.890 -4.805 1.00 22.04 C ATOM 0 H LEU A 65 -0.534 -8.497 -1.615 1.00 12.13 H new ATOM 0 HA LEU A 65 1.749 -8.980 -3.282 1.00 13.12 H new ATOM 0 HB2 LEU A 65 1.105 -6.745 -1.354 1.00 1.13 H new ATOM 0 HB3 LEU A 65 2.484 -6.771 -2.435 1.00 1.13 H new ATOM 0 HG LEU A 65 -0.432 -6.725 -3.266 1.00 12.51 H new ATOM 0 HD11 LEU A 65 0.118 -4.461 -4.086 1.00 14.13 H new ATOM 0 HD12 LEU A 65 0.362 -4.607 -2.329 1.00 14.13 H new ATOM 0 HD13 LEU A 65 1.762 -4.633 -3.427 1.00 14.13 H new ATOM 0 HD21 LEU A 65 0.407 -6.394 -5.553 1.00 22.04 H new ATOM 0 HD22 LEU A 65 2.072 -6.636 -4.972 1.00 22.04 H new ATOM 0 HD23 LEU A 65 0.896 -7.969 -4.886 1.00 22.04 H new ATOM 1043 N GLN A 66 1.983 -9.476 -0.060 1.00 4.24 N ATOM 1044 CA GLN A 66 2.850 -10.037 0.968 1.00 54.41 C ATOM 1045 C GLN A 66 3.248 -11.456 0.658 1.00 42.12 C ATOM 1046 O GLN A 66 4.345 -11.845 0.954 1.00 61.24 O ATOM 1047 CB GLN A 66 2.235 -9.991 2.360 1.00 22.25 C ATOM 1048 CG GLN A 66 2.020 -8.613 2.911 1.00 13.54 C ATOM 1049 CD GLN A 66 1.533 -8.650 4.335 1.00 52.22 C ATOM 1050 OE1 GLN A 66 2.325 -8.647 5.269 1.00 55.22 O ATOM 1051 NE2 GLN A 66 0.247 -8.700 4.514 1.00 11.35 N ATOM 0 H GLN A 66 1.012 -9.346 0.226 1.00 4.24 H new ATOM 0 HA GLN A 66 3.736 -9.402 0.964 1.00 54.41 H new ATOM 0 HB2 GLN A 66 1.277 -10.510 2.335 1.00 22.25 H new ATOM 0 HB3 GLN A 66 2.879 -10.543 3.044 1.00 22.25 H new ATOM 0 HG2 GLN A 66 2.953 -8.052 2.860 1.00 13.54 H new ATOM 0 HG3 GLN A 66 1.295 -8.083 2.293 1.00 13.54 H new ATOM 0 HE21 GLN A 66 -0.380 -8.701 3.710 1.00 11.35 H new ATOM 0 HE22 GLN A 66 -0.135 -8.739 5.459 1.00 11.35 H new ATOM 1060 N ARG A 67 2.346 -12.209 0.057 1.00 11.22 N ATOM 1061 CA ARG A 67 2.540 -13.591 -0.268 1.00 5.13 C ATOM 1062 C ARG A 67 3.865 -13.823 -1.026 1.00 74.23 C ATOM 1063 O ARG A 67 4.583 -14.774 -0.746 1.00 2.43 O ATOM 1064 CB ARG A 67 1.323 -14.030 -1.089 1.00 11.44 C ATOM 1065 CG ARG A 67 1.113 -15.514 -1.196 1.00 5.31 C ATOM 1066 CD ARG A 67 2.086 -16.229 -2.121 1.00 31.12 C ATOM 1067 NE ARG A 67 1.941 -15.784 -3.512 1.00 1.21 N ATOM 1068 CZ ARG A 67 2.574 -16.314 -4.564 1.00 1.51 C ATOM 1069 NH1 ARG A 67 3.419 -17.329 -4.404 1.00 44.32 N ATOM 1070 NH2 ARG A 67 2.355 -15.828 -5.776 1.00 62.31 N ATOM 0 H ARG A 67 1.432 -11.855 -0.223 1.00 11.22 H new ATOM 0 HA ARG A 67 2.621 -14.190 0.639 1.00 5.13 H new ATOM 0 HB2 ARG A 67 0.431 -13.586 -0.648 1.00 11.44 H new ATOM 0 HB3 ARG A 67 1.419 -13.621 -2.095 1.00 11.44 H new ATOM 0 HG2 ARG A 67 1.192 -15.951 -0.201 1.00 5.31 H new ATOM 0 HG3 ARG A 67 0.097 -15.699 -1.546 1.00 5.31 H new ATOM 0 HD2 ARG A 67 3.107 -16.047 -1.786 1.00 31.12 H new ATOM 0 HD3 ARG A 67 1.918 -17.305 -2.064 1.00 31.12 H new ATOM 0 HE ARG A 67 1.305 -15.007 -3.691 1.00 1.21 H new ATOM 0 HH11 ARG A 67 3.589 -17.709 -3.473 1.00 44.32 H new ATOM 0 HH12 ARG A 67 3.897 -17.727 -5.212 1.00 44.32 H new ATOM 0 HH21 ARG A 67 1.705 -15.052 -5.905 1.00 62.31 H new ATOM 0 HH22 ARG A 67 2.836 -16.229 -6.581 1.00 62.31 H new