USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=8 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 Set 1.1: A 63 GLN : amide:sc= -0.099 X(o=-0.37,f=-0.51) USER MOD Set 1.2: A 66 GLN :FLIP amide:sc= -0.268 F(o=-1.3,f=-0.37) USER MOD Set 2.1: A 26 HIS : no HE2:sc= 0.6 K(o=1.1,f=-3.8!) USER MOD Set 2.2: A 48 GLN : amide:sc= 0.504 K(o=1.1,f=-1.8) USER MOD Single : A 11 SER OG : rot -7:sc= 0.918 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0638 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 110:sc= 0.899 USER MOD Single : A 24 ASN : amide:sc= 0.0199 K(o=0.02,f=-2!) USER MOD Single : A 27 TYR OH : rot -3:sc= -0.0555 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.246 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.00981 USER MOD Single : A 55 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.314 9.192 5.446 1.00 23.40 N ATOM 88 CA CYS A 8 2.961 8.805 5.722 1.00 62.14 C ATOM 89 C CYS A 8 2.181 8.979 4.441 1.00 54.44 C ATOM 90 O CYS A 8 2.778 8.951 3.381 1.00 5.42 O ATOM 91 CB CYS A 8 2.400 9.654 6.856 1.00 32.21 C ATOM 92 SG CYS A 8 2.437 11.468 6.591 1.00 12.35 S ATOM 0 HA CYS A 8 2.896 7.767 6.049 1.00 62.14 H new ATOM 0 HB2 CYS A 8 1.367 9.353 7.033 1.00 32.21 H new ATOM 0 HB3 CYS A 8 2.958 9.427 7.764 1.00 32.21 H new ATOM 97 N CYS A 9 0.880 9.073 4.491 1.00 71.53 N ATOM 98 CA CYS A 9 0.176 9.354 3.269 1.00 50.32 C ATOM 99 C CYS A 9 -0.623 10.637 3.473 1.00 23.10 C ATOM 100 O CYS A 9 -0.549 11.245 4.551 1.00 44.23 O ATOM 101 CB CYS A 9 -0.719 8.194 2.851 1.00 45.33 C ATOM 102 SG CYS A 9 -0.900 8.064 1.043 1.00 3.22 S ATOM 0 H CYS A 9 0.305 8.965 5.327 1.00 71.53 H new ATOM 0 HA CYS A 9 0.889 9.487 2.455 1.00 50.32 H new ATOM 0 HB2 CYS A 9 -0.305 7.263 3.239 1.00 45.33 H new ATOM 0 HB3 CYS A 9 -1.703 8.318 3.303 1.00 45.33 H new ATOM 107 N LEU A 10 -1.362 11.060 2.471 1.00 51.21 N ATOM 108 CA LEU A 10 -2.122 12.287 2.571 1.00 0.01 C ATOM 109 C LEU A 10 -3.511 11.974 3.165 1.00 44.32 C ATOM 110 O LEU A 10 -3.815 12.364 4.291 1.00 73.52 O ATOM 111 CB LEU A 10 -2.241 12.939 1.161 1.00 63.21 C ATOM 112 CG LEU A 10 -2.673 14.435 1.053 1.00 34.43 C ATOM 113 CD1 LEU A 10 -2.700 14.859 -0.395 1.00 31.33 C ATOM 114 CD2 LEU A 10 -4.023 14.716 1.685 1.00 3.41 C ATOM 0 H LEU A 10 -1.453 10.574 1.579 1.00 51.21 H new ATOM 0 HA LEU A 10 -1.617 12.994 3.230 1.00 0.01 H new ATOM 0 HB2 LEU A 10 -1.273 12.840 0.670 1.00 63.21 H new ATOM 0 HB3 LEU A 10 -2.953 12.348 0.584 1.00 63.21 H new ATOM 0 HG LEU A 10 -1.933 15.012 1.608 1.00 34.43 H new ATOM 0 HD11 LEU A 10 -3.002 15.904 -0.463 1.00 31.33 H new ATOM 0 HD12 LEU A 10 -1.707 14.740 -0.828 1.00 31.33 H new ATOM 0 HD13 LEU A 10 -3.411 14.240 -0.942 1.00 31.33 H new ATOM 0 HD21 LEU A 10 -4.263 15.774 1.575 1.00 3.41 H new ATOM 0 HD22 LEU A 10 -4.788 14.117 1.191 1.00 3.41 H new ATOM 0 HD23 LEU A 10 -3.989 14.460 2.744 1.00 3.41 H new ATOM 126 N SER A 11 -4.331 11.255 2.407 1.00 1.31 N ATOM 127 CA SER A 11 -5.718 10.918 2.781 1.00 32.30 C ATOM 128 C SER A 11 -6.225 9.871 1.819 1.00 12.31 C ATOM 129 O SER A 11 -5.793 9.848 0.671 1.00 15.11 O ATOM 130 CB SER A 11 -6.642 12.157 2.676 1.00 31.21 C ATOM 131 OG SER A 11 -6.246 13.201 3.555 1.00 22.04 O ATOM 0 H SER A 11 -4.056 10.880 1.499 1.00 1.31 H new ATOM 0 HA SER A 11 -5.726 10.559 3.810 1.00 32.30 H new ATOM 0 HB2 SER A 11 -6.636 12.526 1.651 1.00 31.21 H new ATOM 0 HB3 SER A 11 -7.667 11.863 2.903 1.00 31.21 H new ATOM 0 HG SER A 11 -5.527 12.882 4.139 1.00 22.04 H new ATOM 137 N VAL A 12 -7.109 8.995 2.257 1.00 14.23 N ATOM 138 CA VAL A 12 -7.637 8.006 1.339 1.00 54.45 C ATOM 139 C VAL A 12 -9.037 8.443 0.916 1.00 43.22 C ATOM 140 O VAL A 12 -9.685 9.244 1.612 1.00 22.33 O ATOM 141 CB VAL A 12 -7.672 6.545 1.940 1.00 33.43 C ATOM 142 CG1 VAL A 12 -6.530 6.288 2.897 1.00 51.32 C ATOM 143 CG2 VAL A 12 -9.011 6.128 2.520 1.00 13.12 C ATOM 0 H VAL A 12 -7.467 8.947 3.211 1.00 14.23 H new ATOM 0 HA VAL A 12 -6.967 7.954 0.481 1.00 54.45 H new ATOM 0 HB VAL A 12 -7.530 5.893 1.078 1.00 33.43 H new ATOM 0 HG11 VAL A 12 -6.600 5.271 3.282 1.00 51.32 H new ATOM 0 HG12 VAL A 12 -5.582 6.414 2.374 1.00 51.32 H new ATOM 0 HG13 VAL A 12 -6.584 6.994 3.726 1.00 51.32 H new ATOM 0 HG21 VAL A 12 -8.939 5.112 2.908 1.00 13.12 H new ATOM 0 HG22 VAL A 12 -9.285 6.807 3.328 1.00 13.12 H new ATOM 0 HG23 VAL A 12 -9.772 6.165 1.741 1.00 13.12 H new ATOM 153 N THR A 13 -9.491 7.947 -0.186 1.00 72.22 N ATOM 154 CA THR A 13 -10.807 8.284 -0.678 1.00 11.25 C ATOM 155 C THR A 13 -11.767 7.110 -0.395 1.00 62.32 C ATOM 156 O THR A 13 -11.329 6.097 0.181 1.00 54.52 O ATOM 157 CB THR A 13 -10.776 8.689 -2.188 1.00 64.15 C ATOM 158 OG1 THR A 13 -12.077 9.022 -2.662 1.00 25.42 O ATOM 159 CG2 THR A 13 -10.189 7.601 -3.050 1.00 55.55 C ATOM 0 H THR A 13 -8.971 7.298 -0.777 1.00 72.22 H new ATOM 0 HA THR A 13 -11.176 9.163 -0.150 1.00 11.25 H new ATOM 0 HB THR A 13 -10.136 9.568 -2.260 1.00 64.15 H new ATOM 0 HG1 THR A 13 -12.026 9.273 -3.608 1.00 25.42 H new ATOM 0 HG21 THR A 13 -10.186 7.923 -4.091 1.00 55.55 H new ATOM 0 HG22 THR A 13 -9.167 7.396 -2.731 1.00 55.55 H new ATOM 0 HG23 THR A 13 -10.788 6.696 -2.952 1.00 55.55 H new ATOM 167 N GLN A 14 -13.058 7.258 -0.759 1.00 14.33 N ATOM 168 CA GLN A 14 -14.098 6.225 -0.521 1.00 70.40 C ATOM 169 C GLN A 14 -13.610 4.827 -0.934 1.00 64.31 C ATOM 170 O GLN A 14 -13.867 3.842 -0.249 1.00 14.43 O ATOM 171 CB GLN A 14 -15.412 6.591 -1.237 1.00 42.22 C ATOM 172 CG GLN A 14 -15.286 6.753 -2.745 1.00 22.10 C ATOM 173 CD GLN A 14 -16.596 7.105 -3.403 1.00 34.12 C ATOM 174 OE1 GLN A 14 -17.357 6.229 -3.796 1.00 61.23 O ATOM 175 NE2 GLN A 14 -16.860 8.377 -3.546 1.00 25.11 N ATOM 0 H GLN A 14 -13.412 8.093 -1.225 1.00 14.33 H new ATOM 0 HA GLN A 14 -14.296 6.197 0.551 1.00 70.40 H new ATOM 0 HB2 GLN A 14 -16.152 5.818 -1.028 1.00 42.22 H new ATOM 0 HB3 GLN A 14 -15.794 7.521 -0.815 1.00 42.22 H new ATOM 0 HG2 GLN A 14 -14.554 7.531 -2.963 1.00 22.10 H new ATOM 0 HG3 GLN A 14 -14.905 5.827 -3.175 1.00 22.10 H new ATOM 0 HE21 GLN A 14 -16.200 9.076 -3.205 1.00 25.11 H new ATOM 0 HE22 GLN A 14 -17.726 8.670 -3.999 1.00 25.11 H new ATOM 184 N LYS A 15 -12.924 4.765 -2.054 1.00 31.44 N ATOM 185 CA LYS A 15 -12.227 3.595 -2.489 1.00 72.35 C ATOM 186 C LYS A 15 -11.225 4.033 -3.539 1.00 44.04 C ATOM 187 O LYS A 15 -11.600 4.328 -4.673 1.00 30.22 O ATOM 188 CB LYS A 15 -13.142 2.498 -3.026 1.00 65.11 C ATOM 189 CG LYS A 15 -12.375 1.220 -3.324 1.00 20.51 C ATOM 190 CD LYS A 15 -13.271 0.085 -3.791 1.00 14.55 C ATOM 191 CE LYS A 15 -13.955 0.401 -5.109 1.00 53.43 C ATOM 192 NZ LYS A 15 -14.807 -0.713 -5.560 1.00 24.51 N ATOM 0 H LYS A 15 -12.839 5.552 -2.697 1.00 31.44 H new ATOM 0 HA LYS A 15 -11.732 3.144 -1.629 1.00 72.35 H new ATOM 0 HB2 LYS A 15 -13.926 2.290 -2.298 1.00 65.11 H new ATOM 0 HB3 LYS A 15 -13.634 2.847 -3.934 1.00 65.11 H new ATOM 0 HG2 LYS A 15 -11.626 1.423 -4.089 1.00 20.51 H new ATOM 0 HG3 LYS A 15 -11.839 0.907 -2.428 1.00 20.51 H new ATOM 0 HD2 LYS A 15 -12.678 -0.823 -3.900 1.00 14.55 H new ATOM 0 HD3 LYS A 15 -14.026 -0.116 -3.031 1.00 14.55 H new ATOM 0 HE2 LYS A 15 -14.560 1.301 -4.999 1.00 53.43 H new ATOM 0 HE3 LYS A 15 -13.202 0.614 -5.868 1.00 53.43 H new ATOM 0 HZ1 LYS A 15 -15.258 -0.462 -6.463 1.00 24.51 H new ATOM 0 HZ2 LYS A 15 -14.225 -1.565 -5.689 1.00 24.51 H new ATOM 0 HZ3 LYS A 15 -15.541 -0.900 -4.847 1.00 24.51 H new ATOM 206 N PRO A 16 -9.952 4.167 -3.140 1.00 23.20 N ATOM 207 CA PRO A 16 -8.875 4.671 -3.998 1.00 31.32 C ATOM 208 C PRO A 16 -8.695 4.012 -5.384 1.00 54.41 C ATOM 209 O PRO A 16 -9.189 4.532 -6.389 1.00 24.10 O ATOM 210 CB PRO A 16 -7.619 4.535 -3.142 1.00 31.34 C ATOM 211 CG PRO A 16 -8.017 3.682 -1.993 1.00 1.14 C ATOM 212 CD PRO A 16 -9.450 3.888 -1.780 1.00 20.21 C ATOM 0 HA PRO A 16 -9.118 5.691 -4.294 1.00 31.32 H new ATOM 0 HB2 PRO A 16 -6.806 4.079 -3.707 1.00 31.34 H new ATOM 0 HB3 PRO A 16 -7.266 5.509 -2.805 1.00 31.34 H new ATOM 0 HG2 PRO A 16 -7.805 2.633 -2.201 1.00 1.14 H new ATOM 0 HG3 PRO A 16 -7.452 3.951 -1.100 1.00 1.14 H new ATOM 0 HD2 PRO A 16 -9.924 3.007 -1.348 1.00 20.21 H new ATOM 0 HD3 PRO A 16 -9.642 4.719 -1.101 1.00 20.21 H new ATOM 220 N ILE A 17 -8.012 2.889 -5.445 1.00 11.53 N ATOM 221 CA ILE A 17 -7.675 2.288 -6.735 1.00 35.01 C ATOM 222 C ILE A 17 -7.800 0.783 -6.660 1.00 24.40 C ATOM 223 O ILE A 17 -7.811 0.232 -5.564 1.00 4.31 O ATOM 224 CB ILE A 17 -6.199 2.644 -7.228 1.00 35.41 C ATOM 225 CG1 ILE A 17 -5.064 2.056 -6.316 1.00 41.13 C ATOM 226 CG2 ILE A 17 -6.008 4.142 -7.440 1.00 23.42 C ATOM 227 CD1 ILE A 17 -5.011 2.573 -4.884 1.00 14.00 C ATOM 0 H ILE A 17 -7.679 2.372 -4.631 1.00 11.53 H new ATOM 0 HA ILE A 17 -8.381 2.705 -7.454 1.00 35.01 H new ATOM 0 HB ILE A 17 -6.100 2.149 -8.194 1.00 35.41 H new ATOM 0 HG12 ILE A 17 -5.178 0.972 -6.284 1.00 41.13 H new ATOM 0 HG13 ILE A 17 -4.104 2.262 -6.789 1.00 41.13 H new ATOM 0 HG21 ILE A 17 -4.989 4.335 -7.775 1.00 23.42 H new ATOM 0 HG22 ILE A 17 -6.711 4.495 -8.194 1.00 23.42 H new ATOM 0 HG23 ILE A 17 -6.187 4.668 -6.502 1.00 23.42 H new ATOM 0 HD11 ILE A 17 -4.187 2.094 -4.355 1.00 14.00 H new ATOM 0 HD12 ILE A 17 -4.859 3.652 -4.892 1.00 14.00 H new ATOM 0 HD13 ILE A 17 -5.949 2.343 -4.379 1.00 14.00 H new ATOM 239 N PRO A 18 -7.934 0.102 -7.821 1.00 20.14 N ATOM 240 CA PRO A 18 -7.927 -1.362 -7.882 1.00 52.42 C ATOM 241 C PRO A 18 -6.650 -1.928 -7.231 1.00 75.42 C ATOM 242 O PRO A 18 -5.534 -1.531 -7.571 1.00 60.41 O ATOM 243 CB PRO A 18 -7.930 -1.643 -9.394 1.00 24.14 C ATOM 244 CG PRO A 18 -8.580 -0.451 -9.993 1.00 1.11 C ATOM 245 CD PRO A 18 -8.138 0.707 -9.157 1.00 12.01 C ATOM 0 HA PRO A 18 -8.764 -1.819 -7.354 1.00 52.42 H new ATOM 0 HB2 PRO A 18 -6.917 -1.776 -9.775 1.00 24.14 H new ATOM 0 HB3 PRO A 18 -8.481 -2.554 -9.627 1.00 24.14 H new ATOM 0 HG2 PRO A 18 -8.280 -0.321 -11.033 1.00 1.11 H new ATOM 0 HG3 PRO A 18 -9.665 -0.550 -9.984 1.00 1.11 H new ATOM 0 HD2 PRO A 18 -7.221 1.154 -9.541 1.00 12.01 H new ATOM 0 HD3 PRO A 18 -8.890 1.495 -9.131 1.00 12.01 H new ATOM 253 N GLY A 19 -6.816 -2.855 -6.324 1.00 72.45 N ATOM 254 CA GLY A 19 -5.696 -3.370 -5.568 1.00 64.12 C ATOM 255 C GLY A 19 -4.852 -4.400 -6.289 1.00 21.33 C ATOM 256 O GLY A 19 -3.926 -4.945 -5.718 1.00 34.04 O ATOM 0 H GLY A 19 -7.717 -3.272 -6.088 1.00 72.45 H new ATOM 0 HA2 GLY A 19 -5.056 -2.535 -5.282 1.00 64.12 H new ATOM 0 HA3 GLY A 19 -6.073 -3.813 -4.646 1.00 64.12 H new ATOM 260 N TYR A 20 -5.191 -4.716 -7.492 1.00 44.33 N ATOM 261 CA TYR A 20 -4.382 -5.603 -8.270 1.00 64.04 C ATOM 262 C TYR A 20 -3.463 -4.871 -9.259 1.00 51.11 C ATOM 263 O TYR A 20 -2.684 -5.507 -9.979 1.00 24.32 O ATOM 264 CB TYR A 20 -5.210 -6.707 -8.927 1.00 41.02 C ATOM 265 CG TYR A 20 -5.694 -7.772 -7.959 1.00 35.02 C ATOM 266 CD1 TYR A 20 -6.900 -7.649 -7.277 1.00 71.55 C ATOM 267 CD2 TYR A 20 -4.928 -8.902 -7.725 1.00 42.21 C ATOM 268 CE1 TYR A 20 -7.320 -8.627 -6.394 1.00 70.55 C ATOM 269 CE2 TYR A 20 -5.341 -9.879 -6.845 1.00 64.02 C ATOM 270 CZ TYR A 20 -6.536 -9.739 -6.181 1.00 25.32 C ATOM 271 OH TYR A 20 -6.942 -10.716 -5.289 1.00 31.10 O ATOM 0 H TYR A 20 -6.027 -4.373 -7.964 1.00 44.33 H new ATOM 0 HA TYR A 20 -3.709 -6.098 -7.569 1.00 64.04 H new ATOM 0 HB2 TYR A 20 -6.073 -6.257 -9.418 1.00 41.02 H new ATOM 0 HB3 TYR A 20 -4.612 -7.182 -9.705 1.00 41.02 H new ATOM 0 HD1 TYR A 20 -7.517 -6.778 -7.439 1.00 71.55 H new ATOM 0 HD2 TYR A 20 -3.988 -9.020 -8.243 1.00 42.21 H new ATOM 0 HE1 TYR A 20 -8.260 -8.519 -5.873 1.00 70.55 H new ATOM 0 HE2 TYR A 20 -4.727 -10.752 -6.678 1.00 64.02 H new ATOM 0 HH TYR A 20 -7.190 -11.526 -5.782 1.00 31.10 H new ATOM 281 N ILE A 21 -3.523 -3.532 -9.283 1.00 60.13 N ATOM 282 CA ILE A 21 -2.635 -2.750 -10.173 1.00 11.30 C ATOM 283 C ILE A 21 -1.466 -2.173 -9.373 1.00 12.15 C ATOM 284 O ILE A 21 -0.699 -1.344 -9.858 1.00 72.12 O ATOM 285 CB ILE A 21 -3.366 -1.595 -10.924 1.00 0.02 C ATOM 286 CG1 ILE A 21 -3.917 -0.543 -9.945 1.00 60.30 C ATOM 287 CG2 ILE A 21 -4.474 -2.153 -11.808 1.00 31.12 C ATOM 288 CD1 ILE A 21 -4.582 0.644 -10.618 1.00 64.32 C ATOM 0 H ILE A 21 -4.159 -2.973 -8.714 1.00 60.13 H new ATOM 0 HA ILE A 21 -2.276 -3.446 -10.931 1.00 11.30 H new ATOM 0 HB ILE A 21 -2.636 -1.094 -11.560 1.00 0.02 H new ATOM 0 HG12 ILE A 21 -4.638 -1.022 -9.282 1.00 60.30 H new ATOM 0 HG13 ILE A 21 -3.100 -0.182 -9.320 1.00 60.30 H new ATOM 0 HG21 ILE A 21 -4.974 -1.334 -12.325 1.00 31.12 H new ATOM 0 HG22 ILE A 21 -4.045 -2.837 -12.541 1.00 31.12 H new ATOM 0 HG23 ILE A 21 -5.196 -2.688 -11.192 1.00 31.12 H new ATOM 0 HD11 ILE A 21 -4.943 1.338 -9.859 1.00 64.32 H new ATOM 0 HD12 ILE A 21 -3.860 1.150 -11.259 1.00 64.32 H new ATOM 0 HD13 ILE A 21 -5.421 0.297 -11.221 1.00 64.32 H new ATOM 300 N VAL A 22 -1.345 -2.627 -8.160 1.00 3.32 N ATOM 301 CA VAL A 22 -0.288 -2.213 -7.277 1.00 1.25 C ATOM 302 C VAL A 22 0.898 -3.181 -7.335 1.00 71.41 C ATOM 303 O VAL A 22 0.726 -4.393 -7.417 1.00 53.41 O ATOM 304 CB VAL A 22 -0.814 -1.988 -5.834 1.00 72.53 C ATOM 305 CG1 VAL A 22 -1.588 -3.162 -5.350 1.00 71.44 C ATOM 306 CG2 VAL A 22 0.304 -1.671 -4.883 1.00 52.04 C ATOM 0 H VAL A 22 -1.986 -3.305 -7.748 1.00 3.32 H new ATOM 0 HA VAL A 22 0.085 -1.249 -7.623 1.00 1.25 H new ATOM 0 HB VAL A 22 -1.483 -1.128 -5.869 1.00 72.53 H new ATOM 0 HG11 VAL A 22 -1.942 -2.972 -4.337 1.00 71.44 H new ATOM 0 HG12 VAL A 22 -2.441 -3.331 -6.007 1.00 71.44 H new ATOM 0 HG13 VAL A 22 -0.949 -4.045 -5.351 1.00 71.44 H new ATOM 0 HG21 VAL A 22 -0.101 -1.520 -3.883 1.00 52.04 H new ATOM 0 HG22 VAL A 22 1.013 -2.499 -4.866 1.00 52.04 H new ATOM 0 HG23 VAL A 22 0.813 -0.764 -5.209 1.00 52.04 H new ATOM 316 N ARG A 23 2.091 -2.626 -7.328 1.00 42.33 N ATOM 317 CA ARG A 23 3.311 -3.381 -7.463 1.00 51.41 C ATOM 318 C ARG A 23 3.821 -3.750 -6.064 1.00 30.42 C ATOM 319 O ARG A 23 4.191 -4.904 -5.802 1.00 12.31 O ATOM 320 CB ARG A 23 4.360 -2.501 -8.191 1.00 25.34 C ATOM 321 CG ARG A 23 5.506 -3.261 -8.893 1.00 72.45 C ATOM 322 CD ARG A 23 6.376 -4.074 -7.944 1.00 2.03 C ATOM 323 NE ARG A 23 7.408 -4.816 -8.668 1.00 72.24 N ATOM 324 CZ ARG A 23 8.087 -5.865 -8.188 1.00 24.23 C ATOM 325 NH1 ARG A 23 7.857 -6.315 -6.948 1.00 41.24 N ATOM 326 NH2 ARG A 23 8.985 -6.462 -8.948 1.00 4.12 N ATOM 0 H ARG A 23 2.239 -1.622 -7.227 1.00 42.33 H new ATOM 0 HA ARG A 23 3.137 -4.291 -8.037 1.00 51.41 H new ATOM 0 HB2 ARG A 23 3.844 -1.894 -8.934 1.00 25.34 H new ATOM 0 HB3 ARG A 23 4.796 -1.814 -7.466 1.00 25.34 H new ATOM 0 HG2 ARG A 23 5.081 -3.928 -9.643 1.00 72.45 H new ATOM 0 HG3 ARG A 23 6.134 -2.544 -9.423 1.00 72.45 H new ATOM 0 HD2 ARG A 23 6.845 -3.409 -7.219 1.00 2.03 H new ATOM 0 HD3 ARG A 23 5.752 -4.769 -7.382 1.00 2.03 H new ATOM 0 HE ARG A 23 7.628 -4.509 -9.616 1.00 72.24 H new ATOM 0 HH11 ARG A 23 7.160 -5.858 -6.361 1.00 41.24 H new ATOM 0 HH12 ARG A 23 8.379 -7.115 -6.591 1.00 41.24 H new ATOM 0 HH21 ARG A 23 9.158 -6.124 -9.895 1.00 4.12 H new ATOM 0 HH22 ARG A 23 9.506 -7.262 -8.589 1.00 4.12 H new ATOM 340 N ASN A 24 3.840 -2.765 -5.187 1.00 12.54 N ATOM 341 CA ASN A 24 4.347 -2.917 -3.827 1.00 72.33 C ATOM 342 C ASN A 24 3.587 -1.954 -2.931 1.00 53.14 C ATOM 343 O ASN A 24 2.997 -1.002 -3.423 1.00 50.21 O ATOM 344 CB ASN A 24 5.862 -2.593 -3.799 1.00 3.43 C ATOM 345 CG ASN A 24 6.503 -2.755 -2.423 1.00 73.54 C ATOM 346 OD1 ASN A 24 6.082 -3.585 -1.617 1.00 31.21 O ATOM 347 ND2 ASN A 24 7.513 -1.962 -2.152 1.00 13.34 N ATOM 0 H ASN A 24 3.502 -1.826 -5.396 1.00 12.54 H new ATOM 0 HA ASN A 24 4.207 -3.940 -3.477 1.00 72.33 H new ATOM 0 HB2 ASN A 24 6.376 -3.243 -4.507 1.00 3.43 H new ATOM 0 HB3 ASN A 24 6.011 -1.569 -4.140 1.00 3.43 H new ATOM 0 HD21 ASN A 24 7.979 -2.021 -1.246 1.00 13.34 H new ATOM 0 HD22 ASN A 24 7.832 -1.287 -2.847 1.00 13.34 H new ATOM 354 N PHE A 25 3.591 -2.180 -1.651 1.00 33.13 N ATOM 355 CA PHE A 25 2.856 -1.326 -0.744 1.00 42.11 C ATOM 356 C PHE A 25 3.696 -0.990 0.464 1.00 44.52 C ATOM 357 O PHE A 25 4.764 -1.572 0.671 1.00 20.15 O ATOM 358 CB PHE A 25 1.541 -2.003 -0.277 1.00 33.31 C ATOM 359 CG PHE A 25 1.729 -3.254 0.573 1.00 51.31 C ATOM 360 CD1 PHE A 25 2.131 -4.450 0.003 1.00 13.21 C ATOM 361 CD2 PHE A 25 1.485 -3.225 1.937 1.00 13.31 C ATOM 362 CE1 PHE A 25 2.293 -5.584 0.769 1.00 65.32 C ATOM 363 CE2 PHE A 25 1.647 -4.358 2.710 1.00 44.55 C ATOM 364 CZ PHE A 25 2.049 -5.541 2.123 1.00 23.21 C ATOM 0 H PHE A 25 4.093 -2.947 -1.204 1.00 33.13 H new ATOM 0 HA PHE A 25 2.609 -0.412 -1.283 1.00 42.11 H new ATOM 0 HB2 PHE A 25 0.959 -1.279 0.293 1.00 33.31 H new ATOM 0 HB3 PHE A 25 0.952 -2.264 -1.156 1.00 33.31 H new ATOM 0 HD1 PHE A 25 2.321 -4.495 -1.059 1.00 13.21 H new ATOM 0 HD2 PHE A 25 1.164 -2.304 2.402 1.00 13.31 H new ATOM 0 HE1 PHE A 25 2.611 -6.507 0.307 1.00 65.32 H new ATOM 0 HE2 PHE A 25 1.459 -4.318 3.773 1.00 44.55 H new ATOM 0 HZ PHE A 25 2.172 -6.430 2.724 1.00 23.21 H new ATOM 374 N HIS A 26 3.234 -0.039 1.235 1.00 60.34 N ATOM 375 CA HIS A 26 3.830 0.282 2.514 1.00 3.01 C ATOM 376 C HIS A 26 2.712 0.456 3.498 1.00 32.31 C ATOM 377 O HIS A 26 1.904 1.386 3.363 1.00 1.22 O ATOM 378 CB HIS A 26 4.705 1.567 2.486 1.00 73.13 C ATOM 379 CG HIS A 26 5.897 1.507 1.580 1.00 60.03 C ATOM 380 ND1 HIS A 26 6.098 2.378 0.520 1.00 24.03 N ATOM 381 CD2 HIS A 26 6.976 0.696 1.602 1.00 44.44 C ATOM 382 CE1 HIS A 26 7.242 2.094 -0.060 1.00 20.11 C ATOM 383 NE2 HIS A 26 7.794 1.083 0.577 1.00 24.25 N ATOM 0 H HIS A 26 2.429 0.540 0.995 1.00 60.34 H new ATOM 0 HA HIS A 26 4.501 -0.531 2.791 1.00 3.01 H new ATOM 0 HB2 HIS A 26 4.080 2.407 2.182 1.00 73.13 H new ATOM 0 HB3 HIS A 26 5.049 1.776 3.499 1.00 73.13 H new ATOM 0 HD1 HIS A 26 5.459 3.121 0.236 1.00 24.03 H new ATOM 0 HD2 HIS A 26 7.159 -0.108 2.299 1.00 44.44 H new ATOM 0 HE1 HIS A 26 7.659 2.604 -0.916 1.00 20.11 H new ATOM 392 N TYR A 27 2.624 -0.445 4.445 1.00 60.22 N ATOM 393 CA TYR A 27 1.599 -0.384 5.455 1.00 34.35 C ATOM 394 C TYR A 27 2.038 0.634 6.481 1.00 44.40 C ATOM 395 O TYR A 27 2.886 0.354 7.326 1.00 1.11 O ATOM 396 CB TYR A 27 1.425 -1.746 6.096 1.00 23.43 C ATOM 397 CG TYR A 27 0.110 -1.889 6.777 1.00 32.11 C ATOM 398 CD1 TYR A 27 -1.026 -2.025 6.016 1.00 23.52 C ATOM 399 CD2 TYR A 27 -0.012 -1.886 8.156 1.00 63.21 C ATOM 400 CE1 TYR A 27 -2.255 -2.152 6.581 1.00 2.43 C ATOM 401 CE2 TYR A 27 -1.252 -2.017 8.750 1.00 65.23 C ATOM 402 CZ TYR A 27 -2.376 -2.150 7.958 1.00 64.13 C ATOM 403 OH TYR A 27 -3.618 -2.278 8.539 1.00 13.43 O ATOM 0 H TYR A 27 3.259 -1.238 4.537 1.00 60.22 H new ATOM 0 HA TYR A 27 0.641 -0.096 5.022 1.00 34.35 H new ATOM 0 HB2 TYR A 27 1.522 -2.519 5.333 1.00 23.43 H new ATOM 0 HB3 TYR A 27 2.225 -1.909 6.818 1.00 23.43 H new ATOM 0 HD1 TYR A 27 -0.940 -2.031 4.939 1.00 23.52 H new ATOM 0 HD2 TYR A 27 0.869 -1.780 8.772 1.00 63.21 H new ATOM 0 HE1 TYR A 27 -3.132 -2.254 5.958 1.00 2.43 H new ATOM 0 HE2 TYR A 27 -1.342 -2.015 9.826 1.00 65.23 H new ATOM 0 HH TYR A 27 -4.304 -2.310 7.840 1.00 13.43 H new ATOM 413 N LEU A 28 1.511 1.806 6.369 1.00 2.43 N ATOM 414 CA LEU A 28 1.973 2.916 7.121 1.00 5.22 C ATOM 415 C LEU A 28 0.904 3.348 8.151 1.00 33.24 C ATOM 416 O LEU A 28 -0.204 3.740 7.789 1.00 21.12 O ATOM 417 CB LEU A 28 2.220 4.007 6.074 1.00 72.04 C ATOM 418 CG LEU A 28 3.187 5.127 6.373 1.00 1.33 C ATOM 419 CD1 LEU A 28 2.784 5.961 7.559 1.00 2.41 C ATOM 420 CD2 LEU A 28 4.605 4.605 6.509 1.00 72.43 C ATOM 0 H LEU A 28 0.735 2.020 5.742 1.00 2.43 H new ATOM 0 HA LEU A 28 2.872 2.697 7.696 1.00 5.22 H new ATOM 0 HB2 LEU A 28 2.564 3.514 5.165 1.00 72.04 H new ATOM 0 HB3 LEU A 28 1.256 4.462 5.844 1.00 72.04 H new ATOM 0 HG LEU A 28 3.154 5.798 5.515 1.00 1.33 H new ATOM 0 HD11 LEU A 28 3.522 6.747 7.718 1.00 2.41 H new ATOM 0 HD12 LEU A 28 1.809 6.411 7.373 1.00 2.41 H new ATOM 0 HD13 LEU A 28 2.729 5.330 8.446 1.00 2.41 H new ATOM 0 HD21 LEU A 28 5.279 5.434 6.724 1.00 72.43 H new ATOM 0 HD22 LEU A 28 4.650 3.881 7.322 1.00 72.43 H new ATOM 0 HD23 LEU A 28 4.907 4.124 5.578 1.00 72.43 H new ATOM 432 N LEU A 29 1.233 3.264 9.419 1.00 74.25 N ATOM 433 CA LEU A 29 0.315 3.682 10.469 1.00 32.20 C ATOM 434 C LEU A 29 0.768 5.017 11.037 1.00 34.15 C ATOM 435 O LEU A 29 1.736 5.587 10.557 1.00 12.25 O ATOM 436 CB LEU A 29 0.251 2.624 11.570 1.00 34.34 C ATOM 437 CG LEU A 29 -0.198 1.235 11.122 1.00 62.23 C ATOM 438 CD1 LEU A 29 -0.215 0.271 12.298 1.00 30.51 C ATOM 439 CD2 LEU A 29 -1.567 1.296 10.447 1.00 33.31 C ATOM 0 H LEU A 29 2.129 2.911 9.755 1.00 74.25 H new ATOM 0 HA LEU A 29 -0.684 3.796 10.049 1.00 32.20 H new ATOM 0 HB2 LEU A 29 1.238 2.538 12.025 1.00 34.34 H new ATOM 0 HB3 LEU A 29 -0.429 2.974 12.347 1.00 34.34 H new ATOM 0 HG LEU A 29 0.520 0.865 10.390 1.00 62.23 H new ATOM 0 HD11 LEU A 29 -0.538 -0.713 11.957 1.00 30.51 H new ATOM 0 HD12 LEU A 29 0.786 0.198 12.723 1.00 30.51 H new ATOM 0 HD13 LEU A 29 -0.906 0.636 13.058 1.00 30.51 H new ATOM 0 HD21 LEU A 29 -1.865 0.294 10.137 1.00 33.31 H new ATOM 0 HD22 LEU A 29 -2.301 1.692 11.149 1.00 33.31 H new ATOM 0 HD23 LEU A 29 -1.513 1.945 9.573 1.00 33.31 H new ATOM 451 N ILE A 30 0.088 5.513 12.065 1.00 3.42 N ATOM 452 CA ILE A 30 0.463 6.798 12.669 1.00 72.34 C ATOM 453 C ILE A 30 1.813 6.656 13.342 1.00 70.43 C ATOM 454 O ILE A 30 2.655 7.556 13.310 1.00 4.14 O ATOM 455 CB ILE A 30 -0.565 7.272 13.723 1.00 12.23 C ATOM 456 CG1 ILE A 30 -1.965 7.366 13.110 1.00 73.03 C ATOM 457 CG2 ILE A 30 -0.129 8.627 14.277 1.00 50.11 C ATOM 458 CD1 ILE A 30 -3.047 7.765 14.095 1.00 10.42 C ATOM 0 H ILE A 30 -0.716 5.057 12.497 1.00 3.42 H new ATOM 0 HA ILE A 30 0.495 7.539 11.870 1.00 72.34 H new ATOM 0 HB ILE A 30 -0.605 6.547 14.536 1.00 12.23 H new ATOM 0 HG12 ILE A 30 -1.945 8.090 12.295 1.00 73.03 H new ATOM 0 HG13 ILE A 30 -2.224 6.402 12.673 1.00 73.03 H new ATOM 0 HG21 ILE A 30 -0.851 8.965 15.021 1.00 50.11 H new ATOM 0 HG22 ILE A 30 0.853 8.532 14.741 1.00 50.11 H new ATOM 0 HG23 ILE A 30 -0.077 9.352 13.465 1.00 50.11 H new ATOM 0 HD11 ILE A 30 -4.008 7.809 13.582 1.00 10.42 H new ATOM 0 HD12 ILE A 30 -3.097 7.029 14.898 1.00 10.42 H new ATOM 0 HD13 ILE A 30 -2.814 8.744 14.514 1.00 10.42 H new ATOM 470 N LYS A 31 2.016 5.493 13.913 1.00 2.24 N ATOM 471 CA LYS A 31 3.251 5.146 14.586 1.00 72.52 C ATOM 472 C LYS A 31 4.404 5.119 13.592 1.00 15.12 C ATOM 473 O LYS A 31 5.563 5.287 13.958 1.00 53.23 O ATOM 474 CB LYS A 31 3.097 3.785 15.246 1.00 23.34 C ATOM 475 CG LYS A 31 1.943 3.717 16.235 1.00 35.15 C ATOM 476 CD LYS A 31 1.810 2.345 16.871 1.00 11.23 C ATOM 477 CE LYS A 31 1.527 1.253 15.851 1.00 52.11 C ATOM 478 NZ LYS A 31 1.399 -0.072 16.491 1.00 14.02 N ATOM 0 H LYS A 31 1.319 4.748 13.925 1.00 2.24 H new ATOM 0 HA LYS A 31 3.470 5.895 15.347 1.00 72.52 H new ATOM 0 HB2 LYS A 31 2.948 3.030 14.474 1.00 23.34 H new ATOM 0 HB3 LYS A 31 4.023 3.534 15.763 1.00 23.34 H new ATOM 0 HG2 LYS A 31 2.091 4.464 17.015 1.00 35.15 H new ATOM 0 HG3 LYS A 31 1.014 3.970 15.724 1.00 35.15 H new ATOM 0 HD2 LYS A 31 2.728 2.107 17.408 1.00 11.23 H new ATOM 0 HD3 LYS A 31 1.007 2.366 17.608 1.00 11.23 H new ATOM 0 HE2 LYS A 31 0.609 1.487 15.312 1.00 52.11 H new ATOM 0 HE3 LYS A 31 2.330 1.226 15.115 1.00 52.11 H new ATOM 0 HZ1 LYS A 31 1.206 -0.791 15.765 1.00 14.02 H new ATOM 0 HZ2 LYS A 31 2.284 -0.306 16.984 1.00 14.02 H new ATOM 0 HZ3 LYS A 31 0.616 -0.053 17.175 1.00 14.02 H new ATOM 492 N ASP A 32 4.073 4.908 12.335 1.00 52.32 N ATOM 493 CA ASP A 32 5.057 4.901 11.283 1.00 21.54 C ATOM 494 C ASP A 32 5.188 6.277 10.671 1.00 34.40 C ATOM 495 O ASP A 32 6.254 6.646 10.195 1.00 34.11 O ATOM 496 CB ASP A 32 4.688 3.908 10.169 1.00 53.43 C ATOM 497 CG ASP A 32 4.607 2.481 10.622 1.00 41.32 C ATOM 498 OD1 ASP A 32 5.644 1.795 10.631 1.00 13.12 O ATOM 499 OD2 ASP A 32 3.503 2.022 10.967 1.00 35.20 O ATOM 0 H ASP A 32 3.118 4.738 12.019 1.00 52.32 H new ATOM 0 HA ASP A 32 6.002 4.597 11.734 1.00 21.54 H new ATOM 0 HB2 ASP A 32 3.728 4.198 9.743 1.00 53.43 H new ATOM 0 HB3 ASP A 32 5.427 3.983 9.371 1.00 53.43 H new ATOM 504 N GLY A 33 4.124 7.050 10.707 1.00 43.10 N ATOM 505 CA GLY A 33 4.136 8.300 10.017 1.00 24.23 C ATOM 506 C GLY A 33 3.464 9.439 10.717 1.00 10.23 C ATOM 507 O GLY A 33 3.973 9.976 11.695 1.00 72.44 O ATOM 0 H GLY A 33 3.259 6.831 11.201 1.00 43.10 H new ATOM 0 HA2 GLY A 33 5.173 8.577 9.825 1.00 24.23 H new ATOM 0 HA3 GLY A 33 3.658 8.162 9.047 1.00 24.23 H new ATOM 511 N CYS A 34 2.310 9.798 10.209 1.00 22.44 N ATOM 512 CA CYS A 34 1.611 10.976 10.650 1.00 42.20 C ATOM 513 C CYS A 34 0.281 10.582 11.233 1.00 11.42 C ATOM 514 O CYS A 34 -0.070 9.410 11.223 1.00 73.32 O ATOM 515 CB CYS A 34 1.366 11.900 9.450 1.00 54.15 C ATOM 516 SG CYS A 34 2.853 12.251 8.441 1.00 15.23 S ATOM 0 H CYS A 34 1.829 9.278 9.475 1.00 22.44 H new ATOM 0 HA CYS A 34 2.210 11.489 11.403 1.00 42.20 H new ATOM 0 HB2 CYS A 34 0.607 11.449 8.810 1.00 54.15 H new ATOM 0 HB3 CYS A 34 0.958 12.844 9.812 1.00 54.15 H new ATOM 521 N ARG A 35 -0.476 11.579 11.691 1.00 71.41 N ATOM 522 CA ARG A 35 -1.814 11.402 12.289 1.00 15.50 C ATOM 523 C ARG A 35 -2.782 10.641 11.352 1.00 63.41 C ATOM 524 O ARG A 35 -3.797 10.114 11.797 1.00 70.32 O ATOM 525 CB ARG A 35 -2.395 12.778 12.643 1.00 42.35 C ATOM 526 CG ARG A 35 -2.534 13.689 11.440 1.00 25.51 C ATOM 527 CD ARG A 35 -3.011 15.079 11.804 1.00 14.31 C ATOM 528 NE ARG A 35 -3.120 15.916 10.608 1.00 52.31 N ATOM 529 CZ ARG A 35 -3.160 17.249 10.589 1.00 41.54 C ATOM 530 NH1 ARG A 35 -3.114 17.933 11.722 1.00 51.13 N ATOM 531 NH2 ARG A 35 -3.248 17.896 9.420 1.00 15.14 N ATOM 0 H ARG A 35 -0.177 12.554 11.660 1.00 71.41 H new ATOM 0 HA ARG A 35 -1.701 10.797 13.189 1.00 15.50 H new ATOM 0 HB2 ARG A 35 -3.373 12.645 13.106 1.00 42.35 H new ATOM 0 HB3 ARG A 35 -1.754 13.258 13.383 1.00 42.35 H new ATOM 0 HG2 ARG A 35 -1.572 13.762 10.933 1.00 25.51 H new ATOM 0 HG3 ARG A 35 -3.234 13.244 10.733 1.00 25.51 H new ATOM 0 HD2 ARG A 35 -3.979 15.018 12.302 1.00 14.31 H new ATOM 0 HD3 ARG A 35 -2.317 15.534 12.511 1.00 14.31 H new ATOM 0 HE ARG A 35 -3.170 15.437 9.709 1.00 52.31 H new ATOM 0 HH11 ARG A 35 -3.048 17.440 12.613 1.00 51.13 H new ATOM 0 HH12 ARG A 35 -3.145 18.952 11.704 1.00 51.13 H new ATOM 0 HH21 ARG A 35 -3.284 17.369 8.547 1.00 15.14 H new ATOM 0 HH22 ARG A 35 -3.279 18.915 9.402 1.00 15.14 H new ATOM 545 N VAL A 36 -2.465 10.609 10.081 1.00 3.25 N ATOM 546 CA VAL A 36 -3.255 9.899 9.111 1.00 3.24 C ATOM 547 C VAL A 36 -2.588 8.555 8.714 1.00 23.24 C ATOM 548 O VAL A 36 -1.554 8.530 8.023 1.00 51.22 O ATOM 549 CB VAL A 36 -3.566 10.786 7.856 1.00 44.21 C ATOM 550 CG1 VAL A 36 -2.295 11.385 7.261 1.00 51.31 C ATOM 551 CG2 VAL A 36 -4.327 9.989 6.800 1.00 42.04 C ATOM 0 H VAL A 36 -1.647 11.078 9.691 1.00 3.25 H new ATOM 0 HA VAL A 36 -4.211 9.662 9.579 1.00 3.24 H new ATOM 0 HB VAL A 36 -4.197 11.610 8.189 1.00 44.21 H new ATOM 0 HG11 VAL A 36 -2.551 11.993 6.393 1.00 51.31 H new ATOM 0 HG12 VAL A 36 -1.802 12.008 8.008 1.00 51.31 H new ATOM 0 HG13 VAL A 36 -1.623 10.583 6.956 1.00 51.31 H new ATOM 0 HG21 VAL A 36 -4.531 10.627 5.940 1.00 42.04 H new ATOM 0 HG22 VAL A 36 -3.726 9.136 6.485 1.00 42.04 H new ATOM 0 HG23 VAL A 36 -5.268 9.635 7.220 1.00 42.04 H new ATOM 561 N PRO A 37 -3.149 7.430 9.187 1.00 72.32 N ATOM 562 CA PRO A 37 -2.664 6.110 8.838 1.00 54.22 C ATOM 563 C PRO A 37 -3.317 5.614 7.548 1.00 34.53 C ATOM 564 O PRO A 37 -4.511 5.886 7.293 1.00 2.22 O ATOM 565 CB PRO A 37 -3.097 5.255 10.026 1.00 72.33 C ATOM 566 CG PRO A 37 -4.345 5.906 10.540 1.00 12.21 C ATOM 567 CD PRO A 37 -4.299 7.360 10.115 1.00 62.04 C ATOM 0 HA PRO A 37 -1.589 6.083 8.658 1.00 54.22 H new ATOM 0 HB2 PRO A 37 -3.286 4.225 9.723 1.00 72.33 H new ATOM 0 HB3 PRO A 37 -2.323 5.225 10.793 1.00 72.33 H new ATOM 0 HG2 PRO A 37 -5.230 5.415 10.136 1.00 12.21 H new ATOM 0 HG3 PRO A 37 -4.403 5.824 11.625 1.00 12.21 H new ATOM 0 HD2 PRO A 37 -5.225 7.661 9.625 1.00 62.04 H new ATOM 0 HD3 PRO A 37 -4.161 8.021 10.971 1.00 62.04 H new ATOM 575 N ALA A 38 -2.561 4.894 6.746 1.00 3.14 N ATOM 576 CA ALA A 38 -3.037 4.402 5.469 1.00 12.43 C ATOM 577 C ALA A 38 -2.008 3.510 4.851 1.00 3.34 C ATOM 578 O ALA A 38 -0.824 3.655 5.111 1.00 14.14 O ATOM 579 CB ALA A 38 -3.336 5.561 4.514 1.00 23.41 C ATOM 0 H ALA A 38 -1.599 4.633 6.961 1.00 3.14 H new ATOM 0 HA ALA A 38 -3.956 3.842 5.643 1.00 12.43 H new ATOM 0 HB1 ALA A 38 -3.692 5.166 3.562 1.00 23.41 H new ATOM 0 HB2 ALA A 38 -4.102 6.203 4.949 1.00 23.41 H new ATOM 0 HB3 ALA A 38 -2.428 6.140 4.349 1.00 23.41 H new ATOM 585 N VAL A 39 -2.432 2.607 4.034 1.00 35.21 N ATOM 586 CA VAL A 39 -1.494 1.794 3.336 1.00 24.45 C ATOM 587 C VAL A 39 -1.331 2.383 1.964 1.00 23.42 C ATOM 588 O VAL A 39 -2.312 2.601 1.245 1.00 61.02 O ATOM 589 CB VAL A 39 -1.897 0.279 3.276 1.00 31.23 C ATOM 590 CG1 VAL A 39 -3.241 0.063 2.613 1.00 71.25 C ATOM 591 CG2 VAL A 39 -0.828 -0.535 2.564 1.00 2.25 C ATOM 0 H VAL A 39 -3.413 2.413 3.833 1.00 35.21 H new ATOM 0 HA VAL A 39 -0.548 1.797 3.877 1.00 24.45 H new ATOM 0 HB VAL A 39 -1.983 -0.063 4.307 1.00 31.23 H new ATOM 0 HG11 VAL A 39 -3.472 -1.002 2.597 1.00 71.25 H new ATOM 0 HG12 VAL A 39 -4.012 0.593 3.172 1.00 71.25 H new ATOM 0 HG13 VAL A 39 -3.208 0.442 1.592 1.00 71.25 H new ATOM 0 HG21 VAL A 39 -1.128 -1.582 2.534 1.00 2.25 H new ATOM 0 HG22 VAL A 39 -0.705 -0.163 1.547 1.00 2.25 H new ATOM 0 HG23 VAL A 39 0.116 -0.443 3.100 1.00 2.25 H new ATOM 601 N VAL A 40 -0.127 2.720 1.624 1.00 52.12 N ATOM 602 CA VAL A 40 0.097 3.322 0.378 1.00 20.21 C ATOM 603 C VAL A 40 0.350 2.256 -0.655 1.00 2.24 C ATOM 604 O VAL A 40 1.173 1.336 -0.456 1.00 15.11 O ATOM 605 CB VAL A 40 1.252 4.362 0.408 1.00 33.43 C ATOM 606 CG1 VAL A 40 1.068 5.353 1.534 1.00 20.04 C ATOM 607 CG2 VAL A 40 2.610 3.726 0.475 1.00 20.01 C ATOM 0 H VAL A 40 0.704 2.583 2.200 1.00 52.12 H new ATOM 0 HA VAL A 40 -0.800 3.881 0.113 1.00 20.21 H new ATOM 0 HB VAL A 40 1.203 4.899 -0.539 1.00 33.43 H new ATOM 0 HG11 VAL A 40 1.892 6.067 1.528 1.00 20.04 H new ATOM 0 HG12 VAL A 40 0.126 5.885 1.400 1.00 20.04 H new ATOM 0 HG13 VAL A 40 1.054 4.823 2.486 1.00 20.04 H new ATOM 0 HG21 VAL A 40 3.375 4.502 0.493 1.00 20.01 H new ATOM 0 HG22 VAL A 40 2.685 3.122 1.379 1.00 20.01 H new ATOM 0 HG23 VAL A 40 2.758 3.091 -0.399 1.00 20.01 H new ATOM 617 N PHE A 41 -0.374 2.329 -1.702 1.00 25.24 N ATOM 618 CA PHE A 41 -0.202 1.428 -2.771 1.00 43.33 C ATOM 619 C PHE A 41 0.634 2.037 -3.844 1.00 23.32 C ATOM 620 O PHE A 41 0.309 3.097 -4.356 1.00 11.44 O ATOM 621 CB PHE A 41 -1.536 0.944 -3.337 1.00 0.40 C ATOM 622 CG PHE A 41 -2.275 -0.025 -2.453 1.00 65.51 C ATOM 623 CD1 PHE A 41 -1.619 -1.121 -1.911 1.00 73.33 C ATOM 624 CD2 PHE A 41 -3.622 0.122 -2.209 1.00 35.12 C ATOM 625 CE1 PHE A 41 -2.288 -2.041 -1.144 1.00 61.24 C ATOM 626 CE2 PHE A 41 -4.300 -0.795 -1.431 1.00 63.32 C ATOM 627 CZ PHE A 41 -3.626 -1.880 -0.901 1.00 44.32 C ATOM 0 H PHE A 41 -1.109 3.021 -1.843 1.00 25.24 H new ATOM 0 HA PHE A 41 0.317 0.555 -2.375 1.00 43.33 H new ATOM 0 HB2 PHE A 41 -2.174 1.809 -3.519 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -1.356 0.471 -4.302 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -0.563 -1.252 -2.096 1.00 73.33 H new ATOM 0 HD2 PHE A 41 -4.153 0.963 -2.630 1.00 35.12 H new ATOM 0 HE1 PHE A 41 -1.761 -2.890 -0.733 1.00 61.24 H new ATOM 0 HE2 PHE A 41 -5.354 -0.665 -1.237 1.00 63.32 H new ATOM 0 HZ PHE A 41 -4.155 -2.601 -0.295 1.00 44.32 H new ATOM 637 N THR A 42 1.729 1.390 -4.146 1.00 32.31 N ATOM 638 CA THR A 42 2.570 1.792 -5.230 1.00 63.32 C ATOM 639 C THR A 42 2.043 1.150 -6.484 1.00 24.44 C ATOM 640 O THR A 42 2.215 -0.050 -6.692 1.00 1.04 O ATOM 641 CB THR A 42 4.025 1.346 -5.001 1.00 74.10 C ATOM 642 OG1 THR A 42 4.545 1.971 -3.812 1.00 11.02 O ATOM 643 CG2 THR A 42 4.901 1.671 -6.210 1.00 41.43 C ATOM 0 H THR A 42 2.059 0.567 -3.642 1.00 32.31 H new ATOM 0 HA THR A 42 2.563 2.879 -5.310 1.00 63.32 H new ATOM 0 HB THR A 42 4.038 0.264 -4.869 1.00 74.10 H new ATOM 0 HG1 THR A 42 5.471 1.683 -3.669 1.00 11.02 H new ATOM 0 HG21 THR A 42 5.923 1.344 -6.017 1.00 41.43 H new ATOM 0 HG22 THR A 42 4.514 1.155 -7.089 1.00 41.43 H new ATOM 0 HG23 THR A 42 4.892 2.746 -6.387 1.00 41.43 H new ATOM 651 N THR A 43 1.380 1.917 -7.281 1.00 1.13 N ATOM 652 CA THR A 43 0.784 1.420 -8.478 1.00 22.13 C ATOM 653 C THR A 43 1.851 1.080 -9.515 1.00 54.52 C ATOM 654 O THR A 43 3.035 1.386 -9.323 1.00 23.44 O ATOM 655 CB THR A 43 -0.188 2.454 -9.032 1.00 64.32 C ATOM 656 OG1 THR A 43 0.512 3.700 -9.222 1.00 51.44 O ATOM 657 CG2 THR A 43 -1.345 2.658 -8.061 1.00 33.11 C ATOM 0 H THR A 43 1.234 2.914 -7.121 1.00 1.13 H new ATOM 0 HA THR A 43 0.239 0.505 -8.246 1.00 22.13 H new ATOM 0 HB THR A 43 -0.587 2.104 -9.984 1.00 64.32 H new ATOM 0 HG1 THR A 43 -0.106 4.371 -9.580 1.00 51.44 H new ATOM 0 HG21 THR A 43 -2.034 3.399 -8.466 1.00 33.11 H new ATOM 0 HG22 THR A 43 -1.871 1.714 -7.918 1.00 33.11 H new ATOM 0 HG23 THR A 43 -0.959 3.007 -7.103 1.00 33.11 H new ATOM 665 N LEU A 44 1.444 0.451 -10.607 1.00 54.44 N ATOM 666 CA LEU A 44 2.338 0.113 -11.689 1.00 53.12 C ATOM 667 C LEU A 44 2.943 1.380 -12.271 1.00 3.33 C ATOM 668 O LEU A 44 4.044 1.373 -12.804 1.00 21.12 O ATOM 669 CB LEU A 44 1.567 -0.636 -12.766 1.00 60.22 C ATOM 670 CG LEU A 44 0.955 -1.985 -12.365 1.00 33.31 C ATOM 671 CD1 LEU A 44 0.154 -2.565 -13.514 1.00 41.14 C ATOM 672 CD2 LEU A 44 2.040 -2.967 -11.927 1.00 4.10 C ATOM 0 H LEU A 44 0.478 0.162 -10.762 1.00 54.44 H new ATOM 0 HA LEU A 44 3.140 -0.521 -11.313 1.00 53.12 H new ATOM 0 HB2 LEU A 44 0.764 0.010 -13.121 1.00 60.22 H new ATOM 0 HB3 LEU A 44 2.237 -0.804 -13.609 1.00 60.22 H new ATOM 0 HG LEU A 44 0.286 -1.816 -11.521 1.00 33.31 H new ATOM 0 HD11 LEU A 44 -0.273 -3.522 -13.213 1.00 41.14 H new ATOM 0 HD12 LEU A 44 -0.648 -1.877 -13.782 1.00 41.14 H new ATOM 0 HD13 LEU A 44 0.807 -2.714 -14.374 1.00 41.14 H new ATOM 0 HD21 LEU A 44 1.581 -3.915 -11.648 1.00 4.10 H new ATOM 0 HD22 LEU A 44 2.737 -3.129 -12.749 1.00 4.10 H new ATOM 0 HD23 LEU A 44 2.577 -2.558 -11.071 1.00 4.10 H new ATOM 684 N ARG A 45 2.206 2.462 -12.133 1.00 34.12 N ATOM 685 CA ARG A 45 2.614 3.776 -12.579 1.00 11.42 C ATOM 686 C ARG A 45 3.744 4.346 -11.675 1.00 31.43 C ATOM 687 O ARG A 45 4.421 5.312 -12.038 1.00 52.35 O ATOM 688 CB ARG A 45 1.386 4.703 -12.580 1.00 11.11 C ATOM 689 CG ARG A 45 1.625 6.093 -13.134 1.00 3.11 C ATOM 690 CD ARG A 45 2.140 6.025 -14.557 1.00 22.42 C ATOM 691 NE ARG A 45 2.307 7.351 -15.138 1.00 45.25 N ATOM 692 CZ ARG A 45 3.359 7.738 -15.855 1.00 52.41 C ATOM 693 NH1 ARG A 45 4.399 6.916 -16.024 1.00 41.11 N ATOM 694 NH2 ARG A 45 3.376 8.952 -16.388 1.00 21.43 N ATOM 0 H ARG A 45 1.284 2.451 -11.697 1.00 34.12 H new ATOM 0 HA ARG A 45 3.016 3.707 -13.590 1.00 11.42 H new ATOM 0 HB2 ARG A 45 0.594 4.229 -13.161 1.00 11.11 H new ATOM 0 HB3 ARG A 45 1.020 4.795 -11.557 1.00 11.11 H new ATOM 0 HG2 ARG A 45 0.698 6.665 -13.105 1.00 3.11 H new ATOM 0 HG3 ARG A 45 2.344 6.620 -12.507 1.00 3.11 H new ATOM 0 HD2 ARG A 45 3.094 5.499 -14.573 1.00 22.42 H new ATOM 0 HD3 ARG A 45 1.447 5.446 -15.167 1.00 22.42 H new ATOM 0 HE ARG A 45 1.563 8.032 -14.984 1.00 45.25 H new ATOM 0 HH11 ARG A 45 4.389 5.987 -15.602 1.00 41.11 H new ATOM 0 HH12 ARG A 45 5.203 7.217 -16.575 1.00 41.11 H new ATOM 0 HH21 ARG A 45 2.586 9.582 -16.247 1.00 21.43 H new ATOM 0 HH22 ARG A 45 4.179 9.256 -16.939 1.00 21.43 H new ATOM 708 N GLY A 46 3.937 3.741 -10.512 1.00 0.14 N ATOM 709 CA GLY A 46 4.986 4.175 -9.609 1.00 63.54 C ATOM 710 C GLY A 46 4.501 5.180 -8.591 1.00 41.55 C ATOM 711 O GLY A 46 5.289 5.756 -7.843 1.00 43.01 O ATOM 0 H GLY A 46 3.383 2.953 -10.175 1.00 0.14 H new ATOM 0 HA2 GLY A 46 5.395 3.308 -9.091 1.00 63.54 H new ATOM 0 HA3 GLY A 46 5.799 4.614 -10.187 1.00 63.54 H new ATOM 715 N ARG A 47 3.213 5.377 -8.549 1.00 3.21 N ATOM 716 CA ARG A 47 2.610 6.333 -7.642 1.00 0.02 C ATOM 717 C ARG A 47 2.193 5.669 -6.370 1.00 33.15 C ATOM 718 O ARG A 47 1.712 4.549 -6.387 1.00 3.02 O ATOM 719 CB ARG A 47 1.402 6.989 -8.297 1.00 62.11 C ATOM 720 CG ARG A 47 1.750 7.914 -9.444 1.00 5.31 C ATOM 721 CD ARG A 47 2.467 9.173 -8.962 1.00 3.02 C ATOM 722 NE ARG A 47 1.613 9.992 -8.088 1.00 61.42 N ATOM 723 CZ ARG A 47 1.961 11.165 -7.536 1.00 62.10 C ATOM 724 NH1 ARG A 47 3.177 11.663 -7.724 1.00 73.23 N ATOM 725 NH2 ARG A 47 1.085 11.828 -6.790 1.00 15.33 N ATOM 0 H ARG A 47 2.545 4.883 -9.140 1.00 3.21 H new ATOM 0 HA ARG A 47 3.353 7.096 -7.410 1.00 0.02 H new ATOM 0 HB2 ARG A 47 0.732 6.210 -8.662 1.00 62.11 H new ATOM 0 HB3 ARG A 47 0.854 7.553 -7.542 1.00 62.11 H new ATOM 0 HG2 ARG A 47 2.383 7.386 -10.157 1.00 5.31 H new ATOM 0 HG3 ARG A 47 0.839 8.195 -9.973 1.00 5.31 H new ATOM 0 HD2 ARG A 47 3.372 8.891 -8.424 1.00 3.02 H new ATOM 0 HD3 ARG A 47 2.779 9.765 -9.823 1.00 3.02 H new ATOM 0 HE ARG A 47 0.678 9.639 -7.884 1.00 61.42 H new ATOM 0 HH11 ARG A 47 3.855 11.154 -8.291 1.00 73.23 H new ATOM 0 HH12 ARG A 47 3.434 12.555 -7.301 1.00 73.23 H new ATOM 0 HH21 ARG A 47 0.152 11.446 -6.638 1.00 15.33 H new ATOM 0 HH22 ARG A 47 1.345 12.720 -6.369 1.00 15.33 H new ATOM 739 N GLN A 48 2.394 6.349 -5.272 1.00 0.33 N ATOM 740 CA GLN A 48 1.954 5.843 -3.988 1.00 53.44 C ATOM 741 C GLN A 48 0.655 6.521 -3.625 1.00 14.14 C ATOM 742 O GLN A 48 0.607 7.750 -3.474 1.00 44.45 O ATOM 743 CB GLN A 48 3.003 6.045 -2.887 1.00 64.34 C ATOM 744 CG GLN A 48 4.331 5.357 -3.166 1.00 24.51 C ATOM 745 CD GLN A 48 5.284 5.427 -1.989 1.00 22.41 C ATOM 746 OE1 GLN A 48 5.295 4.534 -1.128 1.00 13.34 O ATOM 747 NE2 GLN A 48 6.077 6.467 -1.929 1.00 35.13 N ATOM 0 H GLN A 48 2.859 7.256 -5.236 1.00 0.33 H new ATOM 0 HA GLN A 48 1.807 4.766 -4.071 1.00 53.44 H new ATOM 0 HB2 GLN A 48 3.179 7.113 -2.758 1.00 64.34 H new ATOM 0 HB3 GLN A 48 2.603 5.671 -1.945 1.00 64.34 H new ATOM 0 HG2 GLN A 48 4.148 4.313 -3.419 1.00 24.51 H new ATOM 0 HG3 GLN A 48 4.799 5.818 -4.035 1.00 24.51 H new ATOM 0 HE21 GLN A 48 6.038 7.181 -2.657 1.00 35.13 H new ATOM 0 HE22 GLN A 48 6.734 6.564 -1.155 1.00 35.13 H new ATOM 756 N LEU A 49 -0.387 5.741 -3.498 1.00 64.13 N ATOM 757 CA LEU A 49 -1.708 6.283 -3.263 1.00 4.31 C ATOM 758 C LEU A 49 -2.242 5.716 -1.945 1.00 42.00 C ATOM 759 O LEU A 49 -1.994 4.560 -1.618 1.00 23.10 O ATOM 760 CB LEU A 49 -2.614 5.924 -4.476 1.00 70.11 C ATOM 761 CG LEU A 49 -3.906 6.761 -4.718 1.00 71.33 C ATOM 762 CD1 LEU A 49 -4.935 6.615 -3.628 1.00 64.41 C ATOM 763 CD2 LEU A 49 -3.562 8.228 -4.935 1.00 22.20 C ATOM 0 H LEU A 49 -0.350 4.723 -3.553 1.00 64.13 H new ATOM 0 HA LEU A 49 -1.688 7.369 -3.173 1.00 4.31 H new ATOM 0 HB2 LEU A 49 -2.003 5.991 -5.376 1.00 70.11 H new ATOM 0 HB3 LEU A 49 -2.911 4.881 -4.369 1.00 70.11 H new ATOM 0 HG LEU A 49 -4.362 6.357 -5.622 1.00 71.33 H new ATOM 0 HD11 LEU A 49 -5.806 7.226 -3.865 1.00 64.41 H new ATOM 0 HD12 LEU A 49 -5.236 5.570 -3.549 1.00 64.41 H new ATOM 0 HD13 LEU A 49 -4.509 6.943 -2.680 1.00 64.41 H new ATOM 0 HD21 LEU A 49 -4.477 8.795 -5.102 1.00 22.20 H new ATOM 0 HD22 LEU A 49 -3.050 8.616 -4.054 1.00 22.20 H new ATOM 0 HD23 LEU A 49 -2.911 8.324 -5.804 1.00 22.20 H new ATOM 775 N CYS A 50 -2.960 6.530 -1.209 1.00 72.24 N ATOM 776 CA CYS A 50 -3.438 6.182 0.128 1.00 54.00 C ATOM 777 C CYS A 50 -4.693 5.296 0.056 1.00 32.33 C ATOM 778 O CYS A 50 -5.681 5.673 -0.581 1.00 23.42 O ATOM 779 CB CYS A 50 -3.832 7.462 0.855 1.00 31.40 C ATOM 780 SG CYS A 50 -2.690 8.861 0.660 1.00 60.33 S ATOM 0 H CYS A 50 -3.237 7.463 -1.515 1.00 72.24 H new ATOM 0 HA CYS A 50 -2.641 5.647 0.644 1.00 54.00 H new ATOM 0 HB2 CYS A 50 -4.817 7.769 0.504 1.00 31.40 H new ATOM 0 HB3 CYS A 50 -3.927 7.240 1.918 1.00 31.40 H new ATOM 785 N ALA A 51 -4.672 4.148 0.711 1.00 22.10 N ATOM 786 CA ALA A 51 -5.858 3.302 0.778 1.00 4.30 C ATOM 787 C ALA A 51 -6.181 2.923 2.228 1.00 65.43 C ATOM 788 O ALA A 51 -5.274 2.899 3.081 1.00 74.12 O ATOM 789 CB ALA A 51 -5.716 2.088 -0.121 1.00 70.04 C ATOM 0 H ALA A 51 -3.856 3.780 1.201 1.00 22.10 H new ATOM 0 HA ALA A 51 -6.708 3.872 0.403 1.00 4.30 H new ATOM 0 HB1 ALA A 51 -6.615 1.476 -0.050 1.00 70.04 H new ATOM 0 HB2 ALA A 51 -5.578 2.413 -1.152 1.00 70.04 H new ATOM 0 HB3 ALA A 51 -4.852 1.502 0.193 1.00 70.04 H new ATOM 795 N PRO A 52 -7.484 2.640 2.533 1.00 63.11 N ATOM 796 CA PRO A 52 -7.952 2.363 3.908 1.00 41.12 C ATOM 797 C PRO A 52 -7.420 1.028 4.469 1.00 3.45 C ATOM 798 O PRO A 52 -7.790 -0.042 4.007 1.00 14.22 O ATOM 799 CB PRO A 52 -9.472 2.303 3.738 1.00 73.33 C ATOM 800 CG PRO A 52 -9.650 1.821 2.345 1.00 5.35 C ATOM 801 CD PRO A 52 -8.610 2.541 1.560 1.00 51.22 C ATOM 0 HA PRO A 52 -7.605 3.114 4.617 1.00 41.12 H new ATOM 0 HB2 PRO A 52 -9.929 1.625 4.458 1.00 73.33 H new ATOM 0 HB3 PRO A 52 -9.931 3.281 3.885 1.00 73.33 H new ATOM 0 HG2 PRO A 52 -9.518 0.741 2.280 1.00 5.35 H new ATOM 0 HG3 PRO A 52 -10.651 2.043 1.974 1.00 5.35 H new ATOM 0 HD2 PRO A 52 -8.325 1.991 0.663 1.00 51.22 H new ATOM 0 HD3 PRO A 52 -8.954 3.523 1.235 1.00 51.22 H new ATOM 809 N PRO A 53 -6.570 1.081 5.489 1.00 50.53 N ATOM 810 CA PRO A 53 -5.927 -0.111 6.040 1.00 65.33 C ATOM 811 C PRO A 53 -6.871 -1.022 6.846 1.00 30.41 C ATOM 812 O PRO A 53 -6.488 -2.130 7.230 1.00 43.32 O ATOM 813 CB PRO A 53 -4.829 0.467 6.937 1.00 23.44 C ATOM 814 CG PRO A 53 -5.336 1.804 7.345 1.00 34.02 C ATOM 815 CD PRO A 53 -6.159 2.310 6.196 1.00 73.15 C ATOM 0 HA PRO A 53 -5.563 -0.763 5.246 1.00 65.33 H new ATOM 0 HB2 PRO A 53 -4.650 -0.170 7.804 1.00 23.44 H new ATOM 0 HB3 PRO A 53 -3.883 0.549 6.401 1.00 23.44 H new ATOM 0 HG2 PRO A 53 -5.937 1.732 8.252 1.00 34.02 H new ATOM 0 HG3 PRO A 53 -4.511 2.483 7.562 1.00 34.02 H new ATOM 0 HD2 PRO A 53 -7.021 2.880 6.542 1.00 73.15 H new ATOM 0 HD3 PRO A 53 -5.580 2.969 5.549 1.00 73.15 H new ATOM 823 N ASP A 54 -8.092 -0.572 7.097 1.00 71.33 N ATOM 824 CA ASP A 54 -9.030 -1.372 7.892 1.00 52.22 C ATOM 825 C ASP A 54 -10.178 -1.928 7.026 1.00 53.22 C ATOM 826 O ASP A 54 -11.042 -2.655 7.504 1.00 43.31 O ATOM 827 CB ASP A 54 -9.572 -0.540 9.078 1.00 20.35 C ATOM 828 CG ASP A 54 -10.427 -1.343 10.049 1.00 11.31 C ATOM 829 OD1 ASP A 54 -9.848 -2.082 10.897 1.00 32.25 O ATOM 830 OD2 ASP A 54 -11.675 -1.238 10.009 1.00 23.43 O ATOM 0 H ASP A 54 -8.457 0.323 6.772 1.00 71.33 H new ATOM 0 HA ASP A 54 -8.489 -2.230 8.292 1.00 52.22 H new ATOM 0 HB2 ASP A 54 -8.732 -0.107 9.620 1.00 20.35 H new ATOM 0 HB3 ASP A 54 -10.162 0.290 8.689 1.00 20.35 H new ATOM 835 N GLN A 55 -10.171 -1.617 5.749 1.00 41.11 N ATOM 836 CA GLN A 55 -11.241 -2.094 4.877 1.00 40.10 C ATOM 837 C GLN A 55 -10.955 -3.495 4.320 1.00 61.42 C ATOM 838 O GLN A 55 -9.830 -3.788 3.892 1.00 50.41 O ATOM 839 CB GLN A 55 -11.561 -1.103 3.761 1.00 61.54 C ATOM 840 CG GLN A 55 -12.161 0.213 4.248 1.00 62.22 C ATOM 841 CD GLN A 55 -13.482 0.040 4.961 1.00 33.41 C ATOM 842 OE1 GLN A 55 -13.526 -0.132 6.178 1.00 44.53 O ATOM 843 NE2 GLN A 55 -14.562 0.088 4.219 1.00 75.23 N ATOM 0 H GLN A 55 -9.458 -1.050 5.291 1.00 41.11 H new ATOM 0 HA GLN A 55 -12.131 -2.173 5.501 1.00 40.10 H new ATOM 0 HB2 GLN A 55 -10.647 -0.890 3.206 1.00 61.54 H new ATOM 0 HB3 GLN A 55 -12.256 -1.570 3.063 1.00 61.54 H new ATOM 0 HG2 GLN A 55 -11.454 0.700 4.920 1.00 62.22 H new ATOM 0 HG3 GLN A 55 -12.300 0.878 3.396 1.00 62.22 H new ATOM 0 HE21 GLN A 55 -14.483 0.232 3.212 1.00 75.23 H new ATOM 0 HE22 GLN A 55 -15.481 -0.019 4.648 1.00 75.23 H new ATOM 852 N PRO A 56 -11.989 -4.377 4.331 1.00 54.42 N ATOM 853 CA PRO A 56 -11.904 -5.783 3.868 1.00 14.35 C ATOM 854 C PRO A 56 -11.229 -5.978 2.506 1.00 31.45 C ATOM 855 O PRO A 56 -10.511 -6.959 2.301 1.00 74.41 O ATOM 856 CB PRO A 56 -13.368 -6.204 3.768 1.00 10.24 C ATOM 857 CG PRO A 56 -14.069 -5.389 4.788 1.00 51.43 C ATOM 858 CD PRO A 56 -13.345 -4.072 4.850 1.00 2.31 C ATOM 0 HA PRO A 56 -11.289 -6.365 4.554 1.00 14.35 H new ATOM 0 HB2 PRO A 56 -13.766 -6.017 2.771 1.00 10.24 H new ATOM 0 HB3 PRO A 56 -13.487 -7.270 3.964 1.00 10.24 H new ATOM 0 HG2 PRO A 56 -15.115 -5.245 4.518 1.00 51.43 H new ATOM 0 HG3 PRO A 56 -14.056 -5.886 5.758 1.00 51.43 H new ATOM 0 HD2 PRO A 56 -13.843 -3.315 4.244 1.00 2.31 H new ATOM 0 HD3 PRO A 56 -13.304 -3.688 5.869 1.00 2.31 H new ATOM 866 N TRP A 57 -11.450 -5.057 1.577 1.00 22.04 N ATOM 867 CA TRP A 57 -10.891 -5.211 0.240 1.00 34.35 C ATOM 868 C TRP A 57 -9.361 -5.065 0.271 1.00 45.43 C ATOM 869 O TRP A 57 -8.644 -5.734 -0.476 1.00 60.42 O ATOM 870 CB TRP A 57 -11.538 -4.225 -0.779 1.00 44.22 C ATOM 871 CG TRP A 57 -11.166 -2.767 -0.620 1.00 60.24 C ATOM 872 CD1 TRP A 57 -11.684 -1.852 0.255 1.00 13.13 C ATOM 873 CD2 TRP A 57 -10.194 -2.059 -1.397 1.00 33.41 C ATOM 874 NE1 TRP A 57 -11.080 -0.642 0.075 1.00 53.21 N ATOM 875 CE2 TRP A 57 -10.166 -0.740 -0.928 1.00 60.04 C ATOM 876 CE3 TRP A 57 -9.339 -2.420 -2.437 1.00 12.22 C ATOM 877 CZ2 TRP A 57 -9.315 0.219 -1.464 1.00 31.10 C ATOM 878 CZ3 TRP A 57 -8.500 -1.458 -2.964 1.00 51.23 C ATOM 879 CH2 TRP A 57 -8.493 -0.159 -2.474 1.00 34.13 C ATOM 0 H TRP A 57 -12.001 -4.211 1.719 1.00 22.04 H new ATOM 0 HA TRP A 57 -11.129 -6.218 -0.103 1.00 34.35 H new ATOM 0 HB2 TRP A 57 -11.263 -4.542 -1.785 1.00 44.22 H new ATOM 0 HB3 TRP A 57 -12.622 -4.313 -0.702 1.00 44.22 H new ATOM 0 HD1 TRP A 57 -12.457 -2.057 0.981 1.00 13.13 H new ATOM 0 HE1 TRP A 57 -11.282 0.203 0.609 1.00 53.21 H new ATOM 0 HE3 TRP A 57 -9.333 -3.429 -2.822 1.00 12.22 H new ATOM 0 HZ2 TRP A 57 -9.309 1.232 -1.089 1.00 31.10 H new ATOM 0 HZ3 TRP A 57 -7.836 -1.722 -3.774 1.00 51.23 H new ATOM 0 HH2 TRP A 57 -7.819 0.566 -2.906 1.00 34.13 H new ATOM 890 N VAL A 58 -8.879 -4.230 1.180 1.00 61.14 N ATOM 891 CA VAL A 58 -7.469 -3.952 1.308 1.00 51.44 C ATOM 892 C VAL A 58 -6.705 -5.134 1.891 1.00 4.04 C ATOM 893 O VAL A 58 -5.709 -5.553 1.326 1.00 64.30 O ATOM 894 CB VAL A 58 -7.195 -2.642 2.108 1.00 72.14 C ATOM 895 CG1 VAL A 58 -5.717 -2.474 2.399 1.00 60.24 C ATOM 896 CG2 VAL A 58 -7.686 -1.443 1.310 1.00 65.20 C ATOM 0 H VAL A 58 -9.463 -3.728 1.849 1.00 61.14 H new ATOM 0 HA VAL A 58 -7.093 -3.791 0.297 1.00 51.44 H new ATOM 0 HB VAL A 58 -7.729 -2.708 3.056 1.00 72.14 H new ATOM 0 HG11 VAL A 58 -5.559 -1.552 2.958 1.00 60.24 H new ATOM 0 HG12 VAL A 58 -5.364 -3.320 2.988 1.00 60.24 H new ATOM 0 HG13 VAL A 58 -5.164 -2.429 1.461 1.00 60.24 H new ATOM 0 HG21 VAL A 58 -7.493 -0.529 1.871 1.00 65.20 H new ATOM 0 HG22 VAL A 58 -7.160 -1.401 0.356 1.00 65.20 H new ATOM 0 HG23 VAL A 58 -8.757 -1.539 1.130 1.00 65.20 H new ATOM 906 N GLU A 59 -7.189 -5.698 2.989 1.00 21.44 N ATOM 907 CA GLU A 59 -6.503 -6.834 3.625 1.00 71.23 C ATOM 908 C GLU A 59 -6.285 -8.012 2.655 1.00 1.12 C ATOM 909 O GLU A 59 -5.292 -8.734 2.765 1.00 43.52 O ATOM 910 CB GLU A 59 -7.209 -7.303 4.909 1.00 20.34 C ATOM 911 CG GLU A 59 -8.670 -7.670 4.734 1.00 53.43 C ATOM 912 CD GLU A 59 -9.268 -8.297 5.963 1.00 33.34 C ATOM 913 OE1 GLU A 59 -9.515 -7.587 6.955 1.00 13.41 O ATOM 914 OE2 GLU A 59 -9.491 -9.527 5.955 1.00 3.33 O ATOM 0 H GLU A 59 -8.043 -5.398 3.460 1.00 21.44 H new ATOM 0 HA GLU A 59 -5.519 -6.461 3.910 1.00 71.23 H new ATOM 0 HB2 GLU A 59 -6.677 -8.168 5.304 1.00 20.34 H new ATOM 0 HB3 GLU A 59 -7.134 -6.514 5.657 1.00 20.34 H new ATOM 0 HG2 GLU A 59 -9.236 -6.774 4.477 1.00 53.43 H new ATOM 0 HG3 GLU A 59 -8.768 -8.360 3.896 1.00 53.43 H new ATOM 921 N ARG A 60 -7.188 -8.165 1.695 1.00 64.41 N ATOM 922 CA ARG A 60 -7.091 -9.240 0.711 1.00 43.11 C ATOM 923 C ARG A 60 -5.978 -8.971 -0.295 1.00 65.14 C ATOM 924 O ARG A 60 -5.180 -9.855 -0.599 1.00 75.15 O ATOM 925 CB ARG A 60 -8.434 -9.448 0.004 1.00 42.24 C ATOM 926 CG ARG A 60 -9.545 -9.864 0.951 1.00 23.12 C ATOM 927 CD ARG A 60 -9.258 -11.221 1.576 1.00 53.51 C ATOM 928 NE ARG A 60 -10.215 -11.554 2.628 1.00 73.50 N ATOM 929 CZ ARG A 60 -10.341 -12.753 3.199 1.00 0.42 C ATOM 930 NH1 ARG A 60 -9.681 -13.803 2.708 1.00 24.51 N ATOM 931 NH2 ARG A 60 -11.143 -12.903 4.243 1.00 53.30 N ATOM 0 H ARG A 60 -7.999 -7.558 1.575 1.00 64.41 H new ATOM 0 HA ARG A 60 -6.839 -10.159 1.241 1.00 43.11 H new ATOM 0 HB2 ARG A 60 -8.720 -8.525 -0.499 1.00 42.24 H new ATOM 0 HB3 ARG A 60 -8.318 -10.209 -0.768 1.00 42.24 H new ATOM 0 HG2 ARG A 60 -9.656 -9.116 1.736 1.00 23.12 H new ATOM 0 HG3 ARG A 60 -10.491 -9.903 0.411 1.00 23.12 H new ATOM 0 HD2 ARG A 60 -9.287 -11.989 0.803 1.00 53.51 H new ATOM 0 HD3 ARG A 60 -8.250 -11.223 1.990 1.00 53.51 H new ATOM 0 HE ARG A 60 -10.835 -10.812 2.951 1.00 73.50 H new ATOM 0 HH11 ARG A 60 -9.078 -13.691 1.893 1.00 24.51 H new ATOM 0 HH12 ARG A 60 -9.780 -14.718 3.147 1.00 24.51 H new ATOM 0 HH21 ARG A 60 -11.661 -12.103 4.607 1.00 53.30 H new ATOM 0 HH22 ARG A 60 -11.242 -13.818 4.683 1.00 53.30 H new ATOM 945 N ILE A 61 -5.910 -7.756 -0.788 1.00 10.43 N ATOM 946 CA ILE A 61 -4.872 -7.384 -1.742 1.00 41.55 C ATOM 947 C ILE A 61 -3.502 -7.284 -1.081 1.00 30.30 C ATOM 948 O ILE A 61 -2.471 -7.527 -1.721 1.00 52.04 O ATOM 949 CB ILE A 61 -5.232 -6.120 -2.531 1.00 71.41 C ATOM 950 CG1 ILE A 61 -5.655 -5.006 -1.581 1.00 14.51 C ATOM 951 CG2 ILE A 61 -6.323 -6.434 -3.552 1.00 4.33 C ATOM 952 CD1 ILE A 61 -6.063 -3.736 -2.248 1.00 60.41 C ATOM 0 H ILE A 61 -6.557 -7.004 -0.549 1.00 10.43 H new ATOM 0 HA ILE A 61 -4.811 -8.192 -2.471 1.00 41.55 H new ATOM 0 HB ILE A 61 -4.354 -5.773 -3.075 1.00 71.41 H new ATOM 0 HG12 ILE A 61 -6.485 -5.363 -0.972 1.00 14.51 H new ATOM 0 HG13 ILE A 61 -4.829 -4.794 -0.902 1.00 14.51 H new ATOM 0 HG21 ILE A 61 -6.572 -5.530 -4.108 1.00 4.33 H new ATOM 0 HG22 ILE A 61 -5.966 -7.198 -4.243 1.00 4.33 H new ATOM 0 HG23 ILE A 61 -7.211 -6.799 -3.035 1.00 4.33 H new ATOM 0 HD11 ILE A 61 -6.347 -3.003 -1.493 1.00 60.41 H new ATOM 0 HD12 ILE A 61 -5.230 -3.349 -2.834 1.00 60.41 H new ATOM 0 HD13 ILE A 61 -6.911 -3.927 -2.905 1.00 60.41 H new ATOM 964 N ILE A 62 -3.497 -6.945 0.206 1.00 64.14 N ATOM 965 CA ILE A 62 -2.267 -6.970 1.011 1.00 72.53 C ATOM 966 C ILE A 62 -1.659 -8.380 0.947 1.00 33.11 C ATOM 967 O ILE A 62 -0.465 -8.541 0.724 1.00 63.30 O ATOM 968 CB ILE A 62 -2.517 -6.597 2.524 1.00 62.22 C ATOM 969 CG1 ILE A 62 -3.093 -5.181 2.690 1.00 14.53 C ATOM 970 CG2 ILE A 62 -1.250 -6.746 3.359 1.00 32.11 C ATOM 971 CD1 ILE A 62 -2.254 -4.078 2.097 1.00 40.54 C ATOM 0 H ILE A 62 -4.328 -6.649 0.718 1.00 64.14 H new ATOM 0 HA ILE A 62 -1.592 -6.222 0.595 1.00 72.53 H new ATOM 0 HB ILE A 62 -3.260 -7.306 2.890 1.00 62.22 H new ATOM 0 HG12 ILE A 62 -4.082 -5.151 2.232 1.00 14.53 H new ATOM 0 HG13 ILE A 62 -3.228 -4.982 3.753 1.00 14.53 H new ATOM 0 HG21 ILE A 62 -1.463 -6.480 4.394 1.00 32.11 H new ATOM 0 HG22 ILE A 62 -0.904 -7.778 3.313 1.00 32.11 H new ATOM 0 HG23 ILE A 62 -0.476 -6.086 2.967 1.00 32.11 H new ATOM 0 HD11 ILE A 62 -2.743 -3.118 2.265 1.00 40.54 H new ATOM 0 HD12 ILE A 62 -1.272 -4.073 2.571 1.00 40.54 H new ATOM 0 HD13 ILE A 62 -2.139 -4.244 1.026 1.00 40.54 H new ATOM 983 N GLN A 63 -2.518 -9.391 1.100 1.00 24.44 N ATOM 984 CA GLN A 63 -2.111 -10.800 1.053 1.00 31.13 C ATOM 985 C GLN A 63 -1.471 -11.123 -0.274 1.00 23.54 C ATOM 986 O GLN A 63 -0.442 -11.809 -0.326 1.00 11.41 O ATOM 987 CB GLN A 63 -3.312 -11.728 1.261 1.00 52.53 C ATOM 988 CG GLN A 63 -3.975 -11.606 2.613 1.00 32.22 C ATOM 989 CD GLN A 63 -3.035 -11.942 3.746 1.00 24.24 C ATOM 990 OE1 GLN A 63 -2.352 -11.066 4.278 1.00 44.42 O ATOM 991 NE2 GLN A 63 -2.984 -13.193 4.113 1.00 11.32 N ATOM 0 H GLN A 63 -3.516 -9.257 1.260 1.00 24.44 H new ATOM 0 HA GLN A 63 -1.392 -10.958 1.857 1.00 31.13 H new ATOM 0 HB2 GLN A 63 -4.052 -11.521 0.488 1.00 52.53 H new ATOM 0 HB3 GLN A 63 -2.986 -12.759 1.123 1.00 52.53 H new ATOM 0 HG2 GLN A 63 -4.347 -10.590 2.742 1.00 32.22 H new ATOM 0 HG3 GLN A 63 -4.839 -12.269 2.652 1.00 32.22 H new ATOM 0 HE21 GLN A 63 -3.568 -13.886 3.645 1.00 11.32 H new ATOM 0 HE22 GLN A 63 -2.361 -13.478 4.868 1.00 11.32 H new ATOM 1000 N ARG A 64 -2.076 -10.609 -1.334 1.00 52.03 N ATOM 1001 CA ARG A 64 -1.607 -10.818 -2.680 1.00 34.01 C ATOM 1002 C ARG A 64 -0.210 -10.270 -2.858 1.00 51.34 C ATOM 1003 O ARG A 64 0.644 -10.932 -3.394 1.00 34.32 O ATOM 1004 CB ARG A 64 -2.544 -10.167 -3.683 1.00 60.13 C ATOM 1005 CG ARG A 64 -3.971 -10.674 -3.635 1.00 60.54 C ATOM 1006 CD ARG A 64 -4.046 -12.173 -3.852 1.00 21.32 C ATOM 1007 NE ARG A 64 -5.429 -12.629 -3.896 1.00 34.30 N ATOM 1008 CZ ARG A 64 -5.852 -13.849 -3.542 1.00 72.32 C ATOM 1009 NH1 ARG A 64 -5.000 -14.742 -3.014 1.00 23.24 N ATOM 1010 NH2 ARG A 64 -7.132 -14.165 -3.686 1.00 12.04 N ATOM 0 H ARG A 64 -2.914 -10.031 -1.275 1.00 52.03 H new ATOM 0 HA ARG A 64 -1.586 -11.893 -2.859 1.00 34.01 H new ATOM 0 HB2 ARG A 64 -2.549 -9.091 -3.510 1.00 60.13 H new ATOM 0 HB3 ARG A 64 -2.149 -10.327 -4.686 1.00 60.13 H new ATOM 0 HG2 ARG A 64 -4.413 -10.424 -2.670 1.00 60.54 H new ATOM 0 HG3 ARG A 64 -4.562 -10.167 -4.397 1.00 60.54 H new ATOM 0 HD2 ARG A 64 -3.544 -12.434 -4.784 1.00 21.32 H new ATOM 0 HD3 ARG A 64 -3.516 -12.686 -3.050 1.00 21.32 H new ATOM 0 HE ARG A 64 -6.131 -11.966 -4.223 1.00 34.30 H new ATOM 0 HH11 ARG A 64 -4.020 -14.494 -2.879 1.00 23.24 H new ATOM 0 HH12 ARG A 64 -5.333 -15.669 -2.748 1.00 23.24 H new ATOM 0 HH21 ARG A 64 -7.787 -13.481 -4.064 1.00 12.04 H new ATOM 0 HH22 ARG A 64 -7.462 -15.092 -3.419 1.00 12.04 H new ATOM 1024 N LEU A 65 0.024 -9.070 -2.392 1.00 34.10 N ATOM 1025 CA LEU A 65 1.336 -8.483 -2.521 1.00 24.53 C ATOM 1026 C LEU A 65 2.344 -9.133 -1.582 1.00 42.11 C ATOM 1027 O LEU A 65 3.522 -9.295 -1.944 1.00 72.25 O ATOM 1028 CB LEU A 65 1.294 -6.979 -2.340 1.00 21.41 C ATOM 1029 CG LEU A 65 0.491 -6.202 -3.383 1.00 40.13 C ATOM 1030 CD1 LEU A 65 0.543 -4.724 -3.081 1.00 53.23 C ATOM 1031 CD2 LEU A 65 1.013 -6.477 -4.789 1.00 42.44 C ATOM 0 H LEU A 65 -0.668 -8.484 -1.924 1.00 34.10 H new ATOM 0 HA LEU A 65 1.675 -8.679 -3.538 1.00 24.53 H new ATOM 0 HB2 LEU A 65 0.879 -6.763 -1.356 1.00 21.41 H new ATOM 0 HB3 LEU A 65 2.317 -6.603 -2.344 1.00 21.41 H new ATOM 0 HG LEU A 65 -0.546 -6.536 -3.337 1.00 40.13 H new ATOM 0 HD11 LEU A 65 -0.032 -4.179 -3.830 1.00 53.23 H new ATOM 0 HD12 LEU A 65 0.120 -4.539 -2.094 1.00 53.23 H new ATOM 0 HD13 LEU A 65 1.579 -4.385 -3.101 1.00 53.23 H new ATOM 0 HD21 LEU A 65 0.425 -5.912 -5.512 1.00 42.44 H new ATOM 0 HD22 LEU A 65 2.058 -6.174 -4.855 1.00 42.44 H new ATOM 0 HD23 LEU A 65 0.930 -7.542 -5.006 1.00 42.44 H new ATOM 1043 N GLN A 66 1.888 -9.548 -0.394 1.00 3.34 N ATOM 1044 CA GLN A 66 2.778 -10.193 0.579 1.00 24.22 C ATOM 1045 C GLN A 66 3.389 -11.487 0.074 1.00 60.22 C ATOM 1046 O GLN A 66 4.402 -11.923 0.594 1.00 54.33 O ATOM 1047 CB GLN A 66 2.147 -10.407 1.946 1.00 74.24 C ATOM 1048 CG GLN A 66 1.851 -9.145 2.699 1.00 3.54 C ATOM 1049 CD GLN A 66 1.447 -9.426 4.131 1.00 50.45 C ATOM 1050 OE1 GLN A 66 0.185 -9.652 4.352 1.00 2.44 O flip ATOM 1051 NE2 GLN A 66 2.290 -9.466 5.031 1.00 31.13 N flip ATOM 0 H GLN A 66 0.921 -9.451 -0.086 1.00 3.34 H new ATOM 0 HA GLN A 66 3.584 -9.471 0.705 1.00 24.22 H new ATOM 0 HB2 GLN A 66 1.220 -10.966 1.821 1.00 74.24 H new ATOM 0 HB3 GLN A 66 2.813 -11.026 2.547 1.00 74.24 H new ATOM 0 HG2 GLN A 66 2.730 -8.501 2.689 1.00 3.54 H new ATOM 0 HG3 GLN A 66 1.052 -8.601 2.196 1.00 3.54 H new ATOM 0 HE21 GLN A 66 3.271 -9.283 4.819 1.00 31.13 H new ATOM 0 HE22 GLN A 66 2.006 -9.682 5.987 1.00 31.13 H new ATOM 1060 N ARG A 67 2.789 -12.091 -0.947 1.00 11.14 N ATOM 1061 CA ARG A 67 3.312 -13.344 -1.524 1.00 15.34 C ATOM 1062 C ARG A 67 4.776 -13.141 -2.005 1.00 43.22 C ATOM 1063 O ARG A 67 5.566 -14.078 -2.033 1.00 73.34 O ATOM 1064 CB ARG A 67 2.433 -13.836 -2.706 1.00 61.21 C ATOM 1065 CG ARG A 67 2.612 -13.047 -4.000 1.00 54.21 C ATOM 1066 CD ARG A 67 1.594 -13.426 -5.070 1.00 4.30 C ATOM 1067 NE ARG A 67 1.590 -14.854 -5.411 1.00 14.42 N ATOM 1068 CZ ARG A 67 1.465 -15.342 -6.658 1.00 62.14 C ATOM 1069 NH1 ARG A 67 1.509 -14.531 -7.708 1.00 4.02 N ATOM 1070 NH2 ARG A 67 1.318 -16.637 -6.841 1.00 32.44 N ATOM 0 H ARG A 67 1.943 -11.742 -1.397 1.00 11.14 H new ATOM 0 HA ARG A 67 3.287 -14.105 -0.744 1.00 15.34 H new ATOM 0 HB2 ARG A 67 2.661 -14.884 -2.900 1.00 61.21 H new ATOM 0 HB3 ARG A 67 1.386 -13.788 -2.408 1.00 61.21 H new ATOM 0 HG2 ARG A 67 2.527 -11.982 -3.785 1.00 54.21 H new ATOM 0 HG3 ARG A 67 3.617 -13.215 -4.386 1.00 54.21 H new ATOM 0 HD2 ARG A 67 0.599 -13.142 -4.727 1.00 4.30 H new ATOM 0 HD3 ARG A 67 1.798 -12.848 -5.972 1.00 4.30 H new ATOM 0 HE ARG A 67 1.689 -15.524 -4.648 1.00 14.42 H new ATOM 0 HH11 ARG A 67 1.639 -13.528 -7.573 1.00 4.02 H new ATOM 0 HH12 ARG A 67 1.413 -14.911 -8.650 1.00 4.02 H new ATOM 0 HH21 ARG A 67 1.299 -17.267 -6.039 1.00 32.44 H new ATOM 0 HH22 ARG A 67 1.223 -17.011 -7.785 1.00 32.44 H new