USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 483 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: B 8 LYS NZ :NH3+ 139:sc= 0.827 (180deg=0) USER MOD Set 1.2: B 36 GLN : amide:sc= -3.49! C(o=-2.7!,f=-18!) USER MOD Set 2.1: B 9 CYS SG : rot 169:sc= -0.251 USER MOD Set 2.2: B 12 CYS SG : rot -37:sc= 0.326 USER MOD Set 2.3: B 14 GLN : amide:sc= 0.256 K(o=-8,f=-9.2) USER MOD Set 2.4: B 28 CYS SG : rot -120:sc= 0.58 USER MOD Set 2.5: B 29 CYS SG : rot -6:sc= -8.96! USER MOD Set 3.1: A 8 LYS NZ :NH3+ -111:sc= -3.82! (180deg=-1.31) USER MOD Set 3.2: A 36 GLN : amide:sc= -4.54! C(o=-8.4!,f=-19!) USER MOD Set 4.1: A 7 TYR OH : rot 0:sc= -0.452 USER MOD Set 4.2: A 35 LYS NZ :NH3+ 145:sc= 0.249 (180deg=0) USER MOD Set 5.1: A 9 CYS SG : rot 177:sc= -1.04 USER MOD Set 5.2: A 12 CYS SG : rot -36:sc= 0.189 USER MOD Set 5.3: A 14 GLN : amide:sc= -8.72! C(o=-15!,f=-25!) USER MOD Set 5.4: A 28 CYS SG : rot 91:sc= -4.06! USER MOD Set 5.5: A 29 CYS SG : rot -135:sc= -1.38 USER MOD Single : A 17 LYS NZ :NH3+ -142:sc= -0.0748 (180deg=-2!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 173:sc= -1.93 (180deg=-2.13) USER MOD Single : B 1 ALA N :NH3+ -106:sc= 0.162 (180deg=0) USER MOD Single : B 2 ASN : amide:sc= -3.68! C(o=-3.7!,f=-4.8!) USER MOD Single : B 7 TYR OH : rot 80:sc= -6.55! USER MOD Single : B 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -140:sc= -4.17! (180deg=-9.9!) USER MOD Single : B 35 LYS NZ :NH3+ 168:sc= -0.444 (180deg=-0.731) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 0.832 -3.821 -3.798 1.00 13.12 N ATOM 26 CA GLU A 3 1.546 -4.635 -4.767 1.00 12.24 C ATOM 27 C GLU A 3 1.465 -4.000 -6.156 1.00 14.41 C ATOM 28 O GLU A 3 0.426 -3.460 -6.537 1.00 4.02 O ATOM 29 CB GLU A 3 1.003 -6.065 -4.786 1.00 23.05 C ATOM 30 CG GLU A 3 1.401 -6.820 -3.515 1.00 41.31 C ATOM 31 CD GLU A 3 0.378 -7.907 -3.180 1.00 64.23 C ATOM 32 OE1 GLU A 3 -0.756 -7.865 -3.678 1.00 11.33 O ATOM 33 OE2 GLU A 3 0.798 -8.820 -2.372 1.00 33.34 O ATOM 0 HA GLU A 3 2.594 -4.682 -4.471 1.00 12.24 H new ATOM 0 HB2 GLU A 3 -0.083 -6.044 -4.876 1.00 23.05 H new ATOM 0 HB3 GLU A 3 1.385 -6.591 -5.661 1.00 23.05 H new ATOM 0 HG2 GLU A 3 2.385 -7.270 -3.648 1.00 41.31 H new ATOM 0 HG3 GLU A 3 1.480 -6.121 -2.682 1.00 41.31 H new ATOM 40 N GLY A 4 2.574 -4.083 -6.876 1.00 74.11 N ATOM 41 CA GLY A 4 2.642 -3.523 -8.215 1.00 21.55 C ATOM 42 C GLY A 4 2.919 -2.019 -8.166 1.00 71.21 C ATOM 43 O GLY A 4 2.561 -1.289 -9.089 1.00 0.02 O ATOM 0 H GLY A 4 3.434 -4.530 -6.557 1.00 74.11 H new ATOM 0 HA2 GLY A 4 3.427 -4.023 -8.783 1.00 21.55 H new ATOM 0 HA3 GLY A 4 1.704 -3.707 -8.738 1.00 21.55 H new ATOM 47 N ASP A 5 3.555 -1.602 -7.081 1.00 10.01 N ATOM 48 CA ASP A 5 3.884 -0.198 -6.901 1.00 4.21 C ATOM 49 C ASP A 5 5.404 -0.024 -6.953 1.00 35.24 C ATOM 50 O ASP A 5 6.138 -0.752 -6.286 1.00 61.13 O ATOM 51 CB ASP A 5 3.395 0.312 -5.543 1.00 43.04 C ATOM 52 CG ASP A 5 1.929 0.745 -5.505 1.00 4.25 C ATOM 53 OD1 ASP A 5 1.080 -0.216 -5.360 1.00 1.12 O ATOM 54 OD2 ASP A 5 1.612 1.940 -5.608 1.00 23.33 O ATOM 0 H ASP A 5 3.851 -2.211 -6.318 1.00 10.01 H new ATOM 0 HA ASP A 5 3.397 0.368 -7.695 1.00 4.21 H new ATOM 0 HB2 ASP A 5 3.546 -0.472 -4.801 1.00 43.04 H new ATOM 0 HB3 ASP A 5 4.016 1.157 -5.244 1.00 43.04 H new ATOM 59 N VAL A 6 5.830 0.944 -7.750 1.00 61.13 N ATOM 60 CA VAL A 6 7.248 1.222 -7.897 1.00 61.24 C ATOM 61 C VAL A 6 7.673 2.252 -6.849 1.00 71.35 C ATOM 62 O VAL A 6 6.853 3.040 -6.381 1.00 11.24 O ATOM 63 CB VAL A 6 7.548 1.669 -9.330 1.00 41.21 C ATOM 64 CG1 VAL A 6 8.792 2.558 -9.378 1.00 22.41 C ATOM 65 CG2 VAL A 6 7.697 0.464 -10.260 1.00 65.11 C ATOM 0 H VAL A 6 5.218 1.546 -8.301 1.00 61.13 H new ATOM 0 HA VAL A 6 7.834 0.320 -7.722 1.00 61.24 H new ATOM 0 HB VAL A 6 6.702 2.260 -9.681 1.00 41.21 H new ATOM 0 HG11 VAL A 6 8.983 2.862 -10.407 1.00 22.41 H new ATOM 0 HG12 VAL A 6 8.631 3.443 -8.763 1.00 22.41 H new ATOM 0 HG13 VAL A 6 9.650 2.004 -8.998 1.00 22.41 H new ATOM 0 HG21 VAL A 6 7.910 0.809 -11.272 1.00 65.11 H new ATOM 0 HG22 VAL A 6 8.516 -0.165 -9.912 1.00 65.11 H new ATOM 0 HG23 VAL A 6 6.772 -0.112 -10.260 1.00 65.11 H new ATOM 75 N TYR A 7 8.953 2.211 -6.511 1.00 5.10 N ATOM 76 CA TYR A 7 9.497 3.131 -5.526 1.00 51.12 C ATOM 77 C TYR A 7 10.907 3.579 -5.915 1.00 12.54 C ATOM 78 O TYR A 7 11.775 2.749 -6.183 1.00 11.41 O ATOM 79 CB TYR A 7 9.567 2.349 -4.213 1.00 53.31 C ATOM 80 CG TYR A 7 8.280 2.403 -3.388 1.00 15.25 C ATOM 81 CD1 TYR A 7 8.085 3.423 -2.478 1.00 22.00 C ATOM 82 CD2 TYR A 7 7.313 1.432 -3.553 1.00 25.02 C ATOM 83 CE1 TYR A 7 6.874 3.474 -1.702 1.00 32.44 C ATOM 84 CE2 TYR A 7 6.102 1.482 -2.776 1.00 32.13 C ATOM 85 CZ TYR A 7 5.942 2.500 -1.888 1.00 51.24 C ATOM 86 OH TYR A 7 4.797 2.548 -1.155 1.00 42.34 O ATOM 0 H TYR A 7 9.630 1.555 -6.901 1.00 5.10 H new ATOM 0 HA TYR A 7 8.875 4.023 -5.449 1.00 51.12 H new ATOM 0 HB2 TYR A 7 9.801 1.308 -4.434 1.00 53.31 H new ATOM 0 HB3 TYR A 7 10.388 2.740 -3.612 1.00 53.31 H new ATOM 0 HD1 TYR A 7 8.842 4.183 -2.348 1.00 22.00 H new ATOM 0 HD2 TYR A 7 7.465 0.634 -4.265 1.00 25.02 H new ATOM 0 HE1 TYR A 7 6.709 4.267 -0.988 1.00 32.44 H new ATOM 0 HE2 TYR A 7 5.338 0.728 -2.895 1.00 32.13 H new ATOM 0 HH TYR A 7 4.819 3.329 -0.564 1.00 42.34 H new ATOM 96 N LYS A 8 11.093 4.891 -5.932 1.00 52.13 N ATOM 97 CA LYS A 8 12.383 5.460 -6.284 1.00 53.22 C ATOM 98 C LYS A 8 12.877 6.340 -5.134 1.00 42.14 C ATOM 99 O LYS A 8 12.120 7.146 -4.595 1.00 12.41 O ATOM 100 CB LYS A 8 12.299 6.190 -7.626 1.00 12.44 C ATOM 101 CG LYS A 8 13.484 7.142 -7.807 1.00 32.21 C ATOM 102 CD LYS A 8 13.152 8.538 -7.275 1.00 23.54 C ATOM 103 CE LYS A 8 12.530 9.408 -8.368 1.00 62.33 C ATOM 104 NZ LYS A 8 11.055 9.278 -8.358 1.00 22.14 N ATOM 0 H LYS A 8 10.372 5.576 -5.708 1.00 52.13 H new ATOM 0 HA LYS A 8 13.123 4.672 -6.423 1.00 53.22 H new ATOM 0 HB2 LYS A 8 12.284 5.464 -8.439 1.00 12.44 H new ATOM 0 HB3 LYS A 8 11.366 6.750 -7.682 1.00 12.44 H new ATOM 0 HG2 LYS A 8 14.355 6.747 -7.284 1.00 32.21 H new ATOM 0 HG3 LYS A 8 13.747 7.204 -8.863 1.00 32.21 H new ATOM 0 HD2 LYS A 8 12.463 8.456 -6.434 1.00 23.54 H new ATOM 0 HD3 LYS A 8 14.058 9.013 -6.899 1.00 23.54 H new ATOM 0 HE2 LYS A 8 12.810 10.450 -8.215 1.00 62.33 H new ATOM 0 HE3 LYS A 8 12.920 9.113 -9.342 1.00 62.33 H new ATOM 0 HZ1 LYS A 8 10.745 8.774 -9.213 1.00 22.14 H new ATOM 0 HZ2 LYS A 8 10.759 8.745 -7.516 1.00 22.14 H new ATOM 0 HZ3 LYS A 8 10.623 10.224 -8.338 1.00 22.14 H new ATOM 117 N CYS A 9 14.144 6.156 -4.792 1.00 72.44 N ATOM 118 CA CYS A 9 14.748 6.923 -3.716 1.00 51.33 C ATOM 119 C CYS A 9 15.046 8.330 -4.238 1.00 51.44 C ATOM 120 O CYS A 9 15.531 8.491 -5.358 1.00 60.04 O ATOM 121 CB CYS A 9 16.003 6.240 -3.170 1.00 31.43 C ATOM 122 SG CYS A 9 16.752 7.060 -1.714 1.00 11.50 S ATOM 0 H CYS A 9 14.769 5.487 -5.241 1.00 72.44 H new ATOM 0 HA CYS A 9 14.054 6.986 -2.878 1.00 51.33 H new ATOM 0 HB2 CYS A 9 15.754 5.213 -2.903 1.00 31.43 H new ATOM 0 HB3 CYS A 9 16.748 6.191 -3.965 1.00 31.43 H new ATOM 0 HG CYS A 9 17.767 6.362 -1.297 1.00 11.50 H new ATOM 127 N GLU A 10 14.744 9.313 -3.404 1.00 31.25 N ATOM 128 CA GLU A 10 14.973 10.701 -3.767 1.00 73.11 C ATOM 129 C GLU A 10 16.334 11.168 -3.247 1.00 50.35 C ATOM 130 O GLU A 10 16.533 12.356 -2.995 1.00 74.35 O ATOM 131 CB GLU A 10 13.849 11.598 -3.245 1.00 4.25 C ATOM 132 CG GLU A 10 12.728 11.731 -4.277 1.00 4.41 C ATOM 133 CD GLU A 10 12.892 13.009 -5.102 1.00 75.30 C ATOM 134 OE1 GLU A 10 13.796 12.953 -6.020 1.00 21.41 O ATOM 135 OE2 GLU A 10 12.181 13.996 -4.863 1.00 41.12 O ATOM 0 H GLU A 10 14.342 9.176 -2.477 1.00 31.25 H new ATOM 0 HA GLU A 10 14.976 10.776 -4.854 1.00 73.11 H new ATOM 0 HB2 GLU A 10 13.449 11.184 -2.320 1.00 4.25 H new ATOM 0 HB3 GLU A 10 14.247 12.584 -3.007 1.00 4.25 H new ATOM 0 HG2 GLU A 10 12.732 10.864 -4.938 1.00 4.41 H new ATOM 0 HG3 GLU A 10 11.762 11.742 -3.771 1.00 4.41 H new ATOM 142 N LEU A 11 17.237 10.209 -3.101 1.00 74.11 N ATOM 143 CA LEU A 11 18.574 10.507 -2.615 1.00 35.11 C ATOM 144 C LEU A 11 19.604 9.941 -3.593 1.00 4.51 C ATOM 145 O LEU A 11 20.347 10.694 -4.223 1.00 34.13 O ATOM 146 CB LEU A 11 18.747 10.004 -1.181 1.00 33.43 C ATOM 147 CG LEU A 11 18.903 11.082 -0.106 1.00 51.10 C ATOM 148 CD1 LEU A 11 17.838 10.929 0.982 1.00 11.43 C ATOM 149 CD2 LEU A 11 20.318 11.077 0.474 1.00 41.53 C ATOM 0 H LEU A 11 17.069 9.225 -3.311 1.00 74.11 H new ATOM 0 HA LEU A 11 18.733 11.585 -2.572 1.00 35.11 H new ATOM 0 HB2 LEU A 11 17.885 9.388 -0.927 1.00 33.43 H new ATOM 0 HB3 LEU A 11 19.623 9.356 -1.148 1.00 33.43 H new ATOM 0 HG LEU A 11 18.750 12.055 -0.573 1.00 51.10 H new ATOM 0 HD11 LEU A 11 17.971 11.707 1.734 1.00 11.43 H new ATOM 0 HD12 LEU A 11 16.847 11.020 0.537 1.00 11.43 H new ATOM 0 HD13 LEU A 11 17.936 9.950 1.452 1.00 11.43 H new ATOM 0 HD21 LEU A 11 20.402 11.852 1.235 1.00 41.53 H new ATOM 0 HD22 LEU A 11 20.524 10.105 0.922 1.00 41.53 H new ATOM 0 HD23 LEU A 11 21.038 11.270 -0.321 1.00 41.53 H new ATOM 161 N CYS A 12 19.619 8.620 -3.691 1.00 13.32 N ATOM 162 CA CYS A 12 20.547 7.945 -4.582 1.00 43.30 C ATOM 163 C CYS A 12 19.873 7.786 -5.946 1.00 20.15 C ATOM 164 O CYS A 12 20.475 8.080 -6.977 1.00 42.13 O ATOM 165 CB CYS A 12 21.004 6.602 -4.010 1.00 71.43 C ATOM 166 SG CYS A 12 19.648 5.482 -3.503 1.00 3.14 S ATOM 0 H CYS A 12 19.003 7.998 -3.167 1.00 13.32 H new ATOM 0 HA CYS A 12 21.451 8.544 -4.693 1.00 43.30 H new ATOM 0 HB2 CYS A 12 21.616 6.095 -4.756 1.00 71.43 H new ATOM 0 HB3 CYS A 12 21.643 6.789 -3.147 1.00 71.43 H new ATOM 0 HG CYS A 12 18.677 6.180 -2.993 1.00 3.14 H new ATOM 171 N GLY A 13 18.633 7.320 -5.907 1.00 24.15 N ATOM 172 CA GLY A 13 17.872 7.117 -7.127 1.00 74.22 C ATOM 173 C GLY A 13 17.560 5.634 -7.339 1.00 43.33 C ATOM 174 O GLY A 13 17.346 5.196 -8.469 1.00 52.53 O ATOM 0 H GLY A 13 18.137 7.077 -5.049 1.00 24.15 H new ATOM 0 HA2 GLY A 13 16.943 7.684 -7.079 1.00 74.22 H new ATOM 0 HA3 GLY A 13 18.435 7.499 -7.979 1.00 74.22 H new ATOM 178 N GLN A 14 17.545 4.901 -6.236 1.00 54.52 N ATOM 179 CA GLN A 14 17.263 3.477 -6.286 1.00 50.14 C ATOM 180 C GLN A 14 15.799 3.239 -6.663 1.00 72.21 C ATOM 181 O GLN A 14 14.896 3.557 -5.890 1.00 64.01 O ATOM 182 CB GLN A 14 17.604 2.803 -4.957 1.00 63.31 C ATOM 183 CG GLN A 14 17.352 1.295 -5.026 1.00 71.02 C ATOM 184 CD GLN A 14 17.231 0.695 -3.623 1.00 52.11 C ATOM 185 OE1 GLN A 14 16.488 -0.243 -3.384 1.00 21.41 O ATOM 186 NE2 GLN A 14 18.000 1.286 -2.714 1.00 42.22 N ATOM 0 H GLN A 14 17.724 5.267 -5.301 1.00 54.52 H new ATOM 0 HA GLN A 14 17.893 3.028 -7.054 1.00 50.14 H new ATOM 0 HB2 GLN A 14 18.649 2.990 -4.708 1.00 63.31 H new ATOM 0 HB3 GLN A 14 17.003 3.240 -4.159 1.00 63.31 H new ATOM 0 HG2 GLN A 14 16.439 1.101 -5.589 1.00 71.02 H new ATOM 0 HG3 GLN A 14 18.167 0.811 -5.564 1.00 71.02 H new ATOM 0 HE21 GLN A 14 18.599 2.067 -2.982 1.00 42.22 H new ATOM 0 HE22 GLN A 14 17.991 0.959 -1.748 1.00 42.22 H new ATOM 195 N VAL A 15 15.609 2.681 -7.849 1.00 35.22 N ATOM 196 CA VAL A 15 14.270 2.396 -8.336 1.00 64.02 C ATOM 197 C VAL A 15 13.985 0.900 -8.188 1.00 22.40 C ATOM 198 O VAL A 15 14.749 0.068 -8.674 1.00 43.14 O ATOM 199 CB VAL A 15 14.120 2.893 -9.776 1.00 64.01 C ATOM 200 CG1 VAL A 15 12.646 2.985 -10.174 1.00 35.42 C ATOM 201 CG2 VAL A 15 14.825 4.238 -9.968 1.00 21.40 C ATOM 0 H VAL A 15 16.360 2.418 -8.487 1.00 35.22 H new ATOM 0 HA VAL A 15 13.527 2.929 -7.743 1.00 64.02 H new ATOM 0 HB VAL A 15 14.599 2.167 -10.432 1.00 64.01 H new ATOM 0 HG11 VAL A 15 12.568 3.341 -11.201 1.00 35.42 H new ATOM 0 HG12 VAL A 15 12.186 2.000 -10.095 1.00 35.42 H new ATOM 0 HG13 VAL A 15 12.132 3.680 -9.510 1.00 35.42 H new ATOM 0 HG21 VAL A 15 14.703 4.569 -10.999 1.00 21.40 H new ATOM 0 HG22 VAL A 15 14.388 4.977 -9.296 1.00 21.40 H new ATOM 0 HG23 VAL A 15 15.886 4.128 -9.745 1.00 21.40 H new ATOM 211 N VAL A 16 12.884 0.603 -7.514 1.00 11.43 N ATOM 212 CA VAL A 16 12.489 -0.777 -7.295 1.00 55.31 C ATOM 213 C VAL A 16 10.990 -0.923 -7.564 1.00 52.34 C ATOM 214 O VAL A 16 10.278 0.073 -7.690 1.00 42.12 O ATOM 215 CB VAL A 16 12.889 -1.219 -5.886 1.00 21.21 C ATOM 216 CG1 VAL A 16 14.233 -0.611 -5.481 1.00 63.14 C ATOM 217 CG2 VAL A 16 11.800 -0.865 -4.871 1.00 32.34 C ATOM 0 H VAL A 16 12.253 1.296 -7.112 1.00 11.43 H new ATOM 0 HA VAL A 16 13.010 -1.437 -7.988 1.00 55.31 H new ATOM 0 HB VAL A 16 13.001 -2.303 -5.894 1.00 21.21 H new ATOM 0 HG11 VAL A 16 14.494 -0.941 -4.475 1.00 63.14 H new ATOM 0 HG12 VAL A 16 15.004 -0.934 -6.180 1.00 63.14 H new ATOM 0 HG13 VAL A 16 14.160 0.476 -5.498 1.00 63.14 H new ATOM 0 HG21 VAL A 16 12.109 -1.190 -3.878 1.00 32.34 H new ATOM 0 HG22 VAL A 16 11.643 0.214 -4.867 1.00 32.34 H new ATOM 0 HG23 VAL A 16 10.871 -1.366 -5.144 1.00 32.34 H new ATOM 227 N LYS A 17 10.554 -2.171 -7.644 1.00 11.05 N ATOM 228 CA LYS A 17 9.153 -2.460 -7.896 1.00 30.44 C ATOM 229 C LYS A 17 8.650 -3.469 -6.860 1.00 42.02 C ATOM 230 O LYS A 17 9.150 -4.590 -6.788 1.00 11.10 O ATOM 231 CB LYS A 17 8.951 -2.912 -9.343 1.00 75.33 C ATOM 232 CG LYS A 17 7.675 -3.746 -9.485 1.00 32.53 C ATOM 233 CD LYS A 17 6.436 -2.916 -9.141 1.00 5.33 C ATOM 234 CE LYS A 17 5.804 -2.328 -10.403 1.00 54.24 C ATOM 235 NZ LYS A 17 4.743 -3.223 -10.918 1.00 11.35 N ATOM 0 H LYS A 17 11.147 -2.994 -7.539 1.00 11.05 H new ATOM 0 HA LYS A 17 8.552 -1.558 -7.781 1.00 30.44 H new ATOM 0 HB2 LYS A 17 8.894 -2.041 -9.995 1.00 75.33 H new ATOM 0 HB3 LYS A 17 9.811 -3.498 -9.668 1.00 75.33 H new ATOM 0 HG2 LYS A 17 7.594 -4.122 -10.505 1.00 32.53 H new ATOM 0 HG3 LYS A 17 7.729 -4.615 -8.829 1.00 32.53 H new ATOM 0 HD2 LYS A 17 5.708 -3.540 -8.622 1.00 5.33 H new ATOM 0 HD3 LYS A 17 6.710 -2.112 -8.459 1.00 5.33 H new ATOM 0 HE2 LYS A 17 5.385 -1.346 -10.183 1.00 54.24 H new ATOM 0 HE3 LYS A 17 6.569 -2.184 -11.166 1.00 54.24 H new ATOM 0 HZ1 LYS A 17 4.769 -3.229 -11.958 1.00 11.35 H new ATOM 0 HZ2 LYS A 17 4.899 -4.188 -10.562 1.00 11.35 H new ATOM 0 HZ3 LYS A 17 3.815 -2.882 -10.597 1.00 11.35 H new ATOM 248 N VAL A 18 7.668 -3.033 -6.085 1.00 30.21 N ATOM 249 CA VAL A 18 7.093 -3.884 -5.057 1.00 54.24 C ATOM 250 C VAL A 18 6.332 -5.034 -5.721 1.00 21.23 C ATOM 251 O VAL A 18 5.436 -4.805 -6.531 1.00 1.04 O ATOM 252 CB VAL A 18 6.217 -3.051 -4.119 1.00 53.30 C ATOM 253 CG1 VAL A 18 5.271 -3.944 -3.314 1.00 71.34 C ATOM 254 CG2 VAL A 18 7.074 -2.186 -3.193 1.00 32.53 C ATOM 0 H VAL A 18 7.256 -2.102 -6.148 1.00 30.21 H new ATOM 0 HA VAL A 18 7.878 -4.325 -4.442 1.00 54.24 H new ATOM 0 HB VAL A 18 5.609 -2.386 -4.732 1.00 53.30 H new ATOM 0 HG11 VAL A 18 4.660 -3.327 -2.656 1.00 71.34 H new ATOM 0 HG12 VAL A 18 4.625 -4.497 -3.996 1.00 71.34 H new ATOM 0 HG13 VAL A 18 5.853 -4.645 -2.717 1.00 71.34 H new ATOM 0 HG21 VAL A 18 6.427 -1.604 -2.537 1.00 32.53 H new ATOM 0 HG22 VAL A 18 7.720 -2.826 -2.592 1.00 32.53 H new ATOM 0 HG23 VAL A 18 7.687 -1.511 -3.790 1.00 32.53 H new ATOM 264 N LEU A 19 6.718 -6.247 -5.350 1.00 44.24 N ATOM 265 CA LEU A 19 6.084 -7.433 -5.899 1.00 71.44 C ATOM 266 C LEU A 19 5.201 -8.075 -4.828 1.00 72.33 C ATOM 267 O LEU A 19 4.123 -8.584 -5.131 1.00 73.51 O ATOM 268 CB LEU A 19 7.135 -8.382 -6.480 1.00 63.31 C ATOM 269 CG LEU A 19 8.133 -8.970 -5.480 1.00 20.01 C ATOM 270 CD1 LEU A 19 7.983 -10.489 -5.386 1.00 21.34 C ATOM 271 CD2 LEU A 19 9.564 -8.556 -5.826 1.00 63.24 C ATOM 0 H LEU A 19 7.461 -6.433 -4.677 1.00 44.24 H new ATOM 0 HA LEU A 19 5.433 -7.167 -6.732 1.00 71.44 H new ATOM 0 HB2 LEU A 19 6.619 -9.205 -6.975 1.00 63.31 H new ATOM 0 HB3 LEU A 19 7.693 -7.848 -7.249 1.00 63.31 H new ATOM 0 HG LEU A 19 7.910 -8.562 -4.494 1.00 20.01 H new ATOM 0 HD11 LEU A 19 8.704 -10.882 -4.669 1.00 21.34 H new ATOM 0 HD12 LEU A 19 6.973 -10.735 -5.058 1.00 21.34 H new ATOM 0 HD13 LEU A 19 8.165 -10.934 -6.364 1.00 21.34 H new ATOM 0 HD21 LEU A 19 10.253 -8.987 -5.100 1.00 63.24 H new ATOM 0 HD22 LEU A 19 9.816 -8.916 -6.824 1.00 63.24 H new ATOM 0 HD23 LEU A 19 9.644 -7.469 -5.802 1.00 63.24 H new ATOM 283 N GLU A 20 5.690 -8.031 -3.598 1.00 20.20 N ATOM 284 CA GLU A 20 4.959 -8.602 -2.480 1.00 15.31 C ATOM 285 C GLU A 20 4.953 -7.631 -1.297 1.00 62.50 C ATOM 286 O GLU A 20 5.859 -7.655 -0.466 1.00 22.33 O ATOM 287 CB GLU A 20 5.545 -9.956 -2.076 1.00 30.21 C ATOM 288 CG GLU A 20 5.338 -10.995 -3.179 1.00 74.00 C ATOM 289 CD GLU A 20 5.392 -12.416 -2.613 1.00 10.24 C ATOM 290 OE1 GLU A 20 4.912 -12.656 -1.494 1.00 53.45 O ATOM 291 OE2 GLU A 20 5.958 -13.287 -3.378 1.00 52.30 O ATOM 0 H GLU A 20 6.585 -7.608 -3.351 1.00 20.20 H new ATOM 0 HA GLU A 20 3.928 -8.768 -2.792 1.00 15.31 H new ATOM 0 HB2 GLU A 20 6.610 -9.848 -1.869 1.00 30.21 H new ATOM 0 HB3 GLU A 20 5.074 -10.300 -1.155 1.00 30.21 H new ATOM 0 HG2 GLU A 20 4.376 -10.829 -3.663 1.00 74.00 H new ATOM 0 HG3 GLU A 20 6.105 -10.875 -3.944 1.00 74.00 H new ATOM 298 N GLU A 21 3.922 -6.800 -1.259 1.00 40.23 N ATOM 299 CA GLU A 21 3.787 -5.822 -0.193 1.00 20.52 C ATOM 300 C GLU A 21 4.000 -6.490 1.168 1.00 51.03 C ATOM 301 O GLU A 21 3.940 -7.714 1.279 1.00 0.55 O ATOM 302 CB GLU A 21 2.426 -5.128 -0.255 1.00 52.12 C ATOM 303 CG GLU A 21 1.296 -6.100 0.094 1.00 5.22 C ATOM 304 CD GLU A 21 0.184 -5.391 0.869 1.00 22.40 C ATOM 305 OE1 GLU A 21 0.467 -4.512 1.696 1.00 74.30 O ATOM 306 OE2 GLU A 21 -1.012 -5.782 0.585 1.00 72.12 O ATOM 0 H GLU A 21 3.172 -6.784 -1.950 1.00 40.23 H new ATOM 0 HA GLU A 21 4.553 -5.059 -0.327 1.00 20.52 H new ATOM 0 HB2 GLU A 21 2.412 -4.286 0.437 1.00 52.12 H new ATOM 0 HB3 GLU A 21 2.266 -4.723 -1.254 1.00 52.12 H new ATOM 0 HG2 GLU A 21 0.889 -6.533 -0.820 1.00 5.22 H new ATOM 0 HG3 GLU A 21 1.691 -6.924 0.689 1.00 5.22 H new ATOM 313 N GLY A 22 4.246 -5.656 2.168 1.00 60.22 N ATOM 314 CA GLY A 22 4.468 -6.150 3.516 1.00 11.22 C ATOM 315 C GLY A 22 3.696 -5.315 4.540 1.00 45.31 C ATOM 316 O GLY A 22 2.480 -5.446 4.662 1.00 15.22 O ATOM 0 H GLY A 22 4.296 -4.642 2.071 1.00 60.22 H new ATOM 0 HA2 GLY A 22 4.155 -7.192 3.581 1.00 11.22 H new ATOM 0 HA3 GLY A 22 5.533 -6.122 3.747 1.00 11.22 H new ATOM 320 N GLY A 23 4.435 -4.474 5.249 1.00 43.15 N ATOM 321 CA GLY A 23 3.836 -3.618 6.257 1.00 11.04 C ATOM 322 C GLY A 23 4.849 -2.600 6.786 1.00 51.30 C ATOM 323 O GLY A 23 4.990 -2.430 7.996 1.00 64.20 O ATOM 0 H GLY A 23 5.444 -4.368 5.145 1.00 43.15 H new ATOM 0 HA2 GLY A 23 2.978 -3.096 5.833 1.00 11.04 H new ATOM 0 HA3 GLY A 23 3.463 -4.227 7.081 1.00 11.04 H new ATOM 327 N GLY A 24 5.527 -1.949 5.851 1.00 23.44 N ATOM 328 CA GLY A 24 6.523 -0.952 6.208 1.00 31.22 C ATOM 329 C GLY A 24 6.887 -0.085 5.001 1.00 12.13 C ATOM 330 O GLY A 24 6.239 -0.164 3.958 1.00 12.14 O ATOM 0 H GLY A 24 5.406 -2.092 4.848 1.00 23.44 H new ATOM 0 HA2 GLY A 24 6.141 -0.322 7.011 1.00 31.22 H new ATOM 0 HA3 GLY A 24 7.417 -1.446 6.589 1.00 31.22 H new ATOM 334 N THR A 25 7.920 0.723 5.184 1.00 23.42 N ATOM 335 CA THR A 25 8.378 1.604 4.123 1.00 11.23 C ATOM 336 C THR A 25 9.857 1.357 3.824 1.00 24.23 C ATOM 337 O THR A 25 10.637 1.070 4.731 1.00 25.41 O ATOM 338 CB THR A 25 8.076 3.045 4.543 1.00 74.34 C ATOM 339 OG1 THR A 25 6.654 3.131 4.489 1.00 23.14 O ATOM 340 CG2 THR A 25 8.549 4.067 3.508 1.00 43.02 C ATOM 0 H THR A 25 8.453 0.786 6.051 1.00 23.42 H new ATOM 0 HA THR A 25 7.853 1.404 3.189 1.00 11.23 H new ATOM 0 HB THR A 25 8.552 3.251 5.502 1.00 74.34 H new ATOM 0 HG1 THR A 25 6.371 4.033 4.748 1.00 23.14 H new ATOM 0 HG21 THR A 25 8.311 5.073 3.854 1.00 43.02 H new ATOM 0 HG22 THR A 25 9.627 3.976 3.373 1.00 43.02 H new ATOM 0 HG23 THR A 25 8.047 3.882 2.558 1.00 43.02 H new ATOM 348 N LEU A 26 10.199 1.476 2.550 1.00 13.45 N ATOM 349 CA LEU A 26 11.572 1.269 2.120 1.00 52.11 C ATOM 350 C LEU A 26 12.378 2.545 2.369 1.00 51.14 C ATOM 351 O LEU A 26 12.621 3.319 1.445 1.00 53.22 O ATOM 352 CB LEU A 26 11.611 0.789 0.668 1.00 41.22 C ATOM 353 CG LEU A 26 10.512 -0.193 0.255 1.00 63.11 C ATOM 354 CD1 LEU A 26 10.331 -0.206 -1.264 1.00 63.40 C ATOM 355 CD2 LEU A 26 10.791 -1.591 0.811 1.00 34.22 C ATOM 0 H LEU A 26 9.549 1.713 1.801 1.00 13.45 H new ATOM 0 HA LEU A 26 12.040 0.478 2.706 1.00 52.11 H new ATOM 0 HB2 LEU A 26 11.555 1.661 0.016 1.00 41.22 H new ATOM 0 HB3 LEU A 26 12.577 0.318 0.488 1.00 41.22 H new ATOM 0 HG LEU A 26 9.570 0.145 0.688 1.00 63.11 H new ATOM 0 HD11 LEU A 26 9.544 -0.912 -1.531 1.00 63.40 H new ATOM 0 HD12 LEU A 26 10.055 0.791 -1.606 1.00 63.40 H new ATOM 0 HD13 LEU A 26 11.265 -0.507 -1.739 1.00 63.40 H new ATOM 0 HD21 LEU A 26 9.996 -2.270 0.504 1.00 34.22 H new ATOM 0 HD22 LEU A 26 11.745 -1.952 0.427 1.00 34.22 H new ATOM 0 HD23 LEU A 26 10.831 -1.548 1.899 1.00 34.22 H new ATOM 367 N VAL A 27 12.770 2.724 3.621 1.00 12.24 N ATOM 368 CA VAL A 27 13.543 3.894 4.003 1.00 24.23 C ATOM 369 C VAL A 27 14.970 3.753 3.467 1.00 13.41 C ATOM 370 O VAL A 27 15.760 2.973 3.994 1.00 63.31 O ATOM 371 CB VAL A 27 13.492 4.083 5.521 1.00 54.23 C ATOM 372 CG1 VAL A 27 14.254 5.341 5.943 1.00 74.33 C ATOM 373 CG2 VAL A 27 12.046 4.125 6.019 1.00 53.24 C ATOM 0 H VAL A 27 12.567 2.079 4.385 1.00 12.24 H new ATOM 0 HA VAL A 27 13.116 4.795 3.562 1.00 24.23 H new ATOM 0 HB VAL A 27 13.981 3.225 5.982 1.00 54.23 H new ATOM 0 HG11 VAL A 27 14.202 5.452 7.026 1.00 74.33 H new ATOM 0 HG12 VAL A 27 15.297 5.255 5.637 1.00 74.33 H new ATOM 0 HG13 VAL A 27 13.807 6.214 5.467 1.00 74.33 H new ATOM 0 HG21 VAL A 27 12.037 4.260 7.101 1.00 53.24 H new ATOM 0 HG22 VAL A 27 11.522 4.955 5.545 1.00 53.24 H new ATOM 0 HG23 VAL A 27 11.547 3.190 5.766 1.00 53.24 H new ATOM 383 N CYS A 28 15.254 4.522 2.426 1.00 31.41 N ATOM 384 CA CYS A 28 16.571 4.493 1.812 1.00 3.24 C ATOM 385 C CYS A 28 17.205 5.876 1.971 1.00 50.24 C ATOM 386 O CYS A 28 16.565 6.891 1.700 1.00 50.14 O ATOM 387 CB CYS A 28 16.503 4.061 0.346 1.00 33.40 C ATOM 388 SG CYS A 28 18.099 3.523 -0.370 1.00 51.23 S ATOM 0 H CYS A 28 14.595 5.169 1.992 1.00 31.41 H new ATOM 0 HA CYS A 28 17.192 3.750 2.312 1.00 3.24 H new ATOM 0 HB2 CYS A 28 15.786 3.245 0.255 1.00 33.40 H new ATOM 0 HB3 CYS A 28 16.117 4.891 -0.245 1.00 33.40 H new ATOM 0 HG CYS A 28 18.242 2.243 -0.197 1.00 51.23 H new ATOM 393 N CYS A 29 18.456 5.873 2.409 1.00 61.15 N ATOM 394 CA CYS A 29 19.183 7.116 2.606 1.00 62.54 C ATOM 395 C CYS A 29 18.486 7.909 3.713 1.00 41.14 C ATOM 396 O CYS A 29 18.513 9.139 3.710 1.00 20.22 O ATOM 397 CB CYS A 29 19.292 7.919 1.308 1.00 1.13 C ATOM 398 SG CYS A 29 20.435 7.217 0.064 1.00 61.22 S ATOM 0 H CYS A 29 18.984 5.030 2.633 1.00 61.15 H new ATOM 0 HA CYS A 29 20.208 6.898 2.907 1.00 62.54 H new ATOM 0 HB2 CYS A 29 18.300 8.001 0.864 1.00 1.13 H new ATOM 0 HB3 CYS A 29 19.618 8.931 1.550 1.00 1.13 H new ATOM 0 HG CYS A 29 21.174 8.166 -0.431 1.00 61.22 H new ATOM 403 N GLY A 30 17.879 7.174 4.632 1.00 70.54 N ATOM 404 CA GLY A 30 17.177 7.794 5.742 1.00 51.02 C ATOM 405 C GLY A 30 15.932 8.539 5.257 1.00 55.14 C ATOM 406 O GLY A 30 15.406 9.400 5.959 1.00 53.42 O ATOM 0 H GLY A 30 17.859 6.154 4.631 1.00 70.54 H new ATOM 0 HA2 GLY A 30 16.890 7.032 6.466 1.00 51.02 H new ATOM 0 HA3 GLY A 30 17.843 8.487 6.256 1.00 51.02 H new ATOM 410 N GLU A 31 15.496 8.179 4.057 1.00 1.41 N ATOM 411 CA GLU A 31 14.324 8.803 3.469 1.00 1.43 C ATOM 412 C GLU A 31 13.388 7.739 2.894 1.00 71.41 C ATOM 413 O GLU A 31 13.811 6.898 2.101 1.00 63.23 O ATOM 414 CB GLU A 31 14.723 9.819 2.397 1.00 13.40 C ATOM 415 CG GLU A 31 13.543 10.725 2.033 1.00 25.31 C ATOM 416 CD GLU A 31 13.515 11.011 0.530 1.00 20.43 C ATOM 417 OE1 GLU A 31 14.520 11.470 -0.032 1.00 20.21 O ATOM 418 OE2 GLU A 31 12.399 10.738 -0.056 1.00 34.21 O ATOM 0 H GLU A 31 15.934 7.463 3.477 1.00 1.41 H new ATOM 0 HA GLU A 31 13.792 9.342 4.253 1.00 1.43 H new ATOM 0 HB2 GLU A 31 15.554 10.425 2.757 1.00 13.40 H new ATOM 0 HB3 GLU A 31 15.072 9.296 1.507 1.00 13.40 H new ATOM 0 HG2 GLU A 31 12.609 10.250 2.334 1.00 25.31 H new ATOM 0 HG3 GLU A 31 13.616 11.663 2.584 1.00 25.31 H new ATOM 425 N ASP A 32 12.134 7.807 3.315 1.00 40.50 N ATOM 426 CA ASP A 32 11.135 6.859 2.852 1.00 45.43 C ATOM 427 C ASP A 32 10.981 6.987 1.335 1.00 0.22 C ATOM 428 O ASP A 32 10.418 7.965 0.845 1.00 72.31 O ATOM 429 CB ASP A 32 9.773 7.139 3.491 1.00 72.53 C ATOM 430 CG ASP A 32 9.313 8.596 3.421 1.00 1.44 C ATOM 431 OD1 ASP A 32 9.932 9.490 4.019 1.00 43.12 O ATOM 432 OD2 ASP A 32 8.258 8.801 2.709 1.00 14.40 O ATOM 0 H ASP A 32 11.786 8.505 3.973 1.00 40.50 H new ATOM 0 HA ASP A 32 11.465 5.858 3.130 1.00 45.43 H new ATOM 0 HB2 ASP A 32 9.025 6.514 3.004 1.00 72.53 H new ATOM 0 HB3 ASP A 32 9.810 6.835 4.537 1.00 72.53 H new ATOM 437 N MET A 33 11.494 5.986 0.634 1.00 52.13 N ATOM 438 CA MET A 33 11.420 5.975 -0.817 1.00 71.53 C ATOM 439 C MET A 33 10.078 6.523 -1.303 1.00 35.22 C ATOM 440 O MET A 33 9.048 6.311 -0.662 1.00 44.15 O ATOM 441 CB MET A 33 11.602 4.543 -1.326 1.00 53.11 C ATOM 442 CG MET A 33 12.342 4.528 -2.665 1.00 60.41 C ATOM 443 SD MET A 33 13.726 3.402 -2.585 1.00 12.20 S ATOM 444 CE MET A 33 12.957 1.921 -3.218 1.00 61.44 C ATOM 0 H MET A 33 11.962 5.178 1.044 1.00 52.13 H new ATOM 0 HA MET A 33 12.213 6.613 -1.207 1.00 71.53 H new ATOM 0 HB2 MET A 33 12.159 3.960 -0.592 1.00 53.11 H new ATOM 0 HB3 MET A 33 10.628 4.067 -1.439 1.00 53.11 H new ATOM 0 HG2 MET A 33 11.663 4.226 -3.462 1.00 60.41 H new ATOM 0 HG3 MET A 33 12.692 5.531 -2.908 1.00 60.41 H new ATOM 0 HE1 MET A 33 13.713 1.148 -3.353 1.00 61.44 H new ATOM 0 HE2 MET A 33 12.203 1.572 -2.512 1.00 61.44 H new ATOM 0 HE3 MET A 33 12.484 2.138 -4.176 1.00 61.44 H new ATOM 454 N VAL A 34 10.130 7.215 -2.431 1.00 50.05 N ATOM 455 CA VAL A 34 8.930 7.795 -3.010 1.00 72.11 C ATOM 456 C VAL A 34 8.264 6.768 -3.928 1.00 62.53 C ATOM 457 O VAL A 34 8.901 5.806 -4.354 1.00 41.53 O ATOM 458 CB VAL A 34 9.273 9.103 -3.726 1.00 24.32 C ATOM 459 CG1 VAL A 34 10.305 9.907 -2.934 1.00 10.22 C ATOM 460 CG2 VAL A 34 9.763 8.836 -5.151 1.00 21.52 C ATOM 0 H VAL A 34 10.985 7.387 -2.960 1.00 50.05 H new ATOM 0 HA VAL A 34 8.213 8.046 -2.229 1.00 72.11 H new ATOM 0 HB VAL A 34 8.362 9.698 -3.791 1.00 24.32 H new ATOM 0 HG11 VAL A 34 10.531 10.832 -3.465 1.00 10.22 H new ATOM 0 HG12 VAL A 34 9.904 10.143 -1.948 1.00 10.22 H new ATOM 0 HG13 VAL A 34 11.217 9.320 -2.823 1.00 10.22 H new ATOM 0 HG21 VAL A 34 10.000 9.782 -5.638 1.00 21.52 H new ATOM 0 HG22 VAL A 34 10.656 8.212 -5.118 1.00 21.52 H new ATOM 0 HG23 VAL A 34 8.983 8.324 -5.714 1.00 21.52 H new ATOM 470 N LYS A 35 6.990 7.006 -4.205 1.00 5.34 N ATOM 471 CA LYS A 35 6.231 6.114 -5.064 1.00 32.32 C ATOM 472 C LYS A 35 6.248 6.654 -6.495 1.00 63.42 C ATOM 473 O LYS A 35 6.303 7.865 -6.705 1.00 2.24 O ATOM 474 CB LYS A 35 4.823 5.900 -4.505 1.00 23.44 C ATOM 475 CG LYS A 35 4.316 4.491 -4.820 1.00 3.14 C ATOM 476 CD LYS A 35 3.933 3.747 -3.539 1.00 64.21 C ATOM 477 CE LYS A 35 2.422 3.799 -3.306 1.00 23.22 C ATOM 478 NZ LYS A 35 1.993 2.678 -2.440 1.00 23.53 N ATOM 0 H LYS A 35 6.464 7.804 -3.849 1.00 5.34 H new ATOM 0 HA LYS A 35 6.692 5.127 -5.089 1.00 32.32 H new ATOM 0 HB2 LYS A 35 4.829 6.056 -3.426 1.00 23.44 H new ATOM 0 HB3 LYS A 35 4.143 6.638 -4.930 1.00 23.44 H new ATOM 0 HG2 LYS A 35 3.452 4.551 -5.482 1.00 3.14 H new ATOM 0 HG3 LYS A 35 5.087 3.934 -5.352 1.00 3.14 H new ATOM 0 HD2 LYS A 35 4.259 2.709 -3.606 1.00 64.21 H new ATOM 0 HD3 LYS A 35 4.451 4.190 -2.688 1.00 64.21 H new ATOM 0 HE2 LYS A 35 2.152 4.748 -2.843 1.00 23.22 H new ATOM 0 HE3 LYS A 35 1.899 3.750 -4.261 1.00 23.22 H new ATOM 0 HZ1 LYS A 35 1.214 2.992 -1.827 1.00 23.53 H new ATOM 0 HZ2 LYS A 35 1.671 1.886 -3.032 1.00 23.53 H new ATOM 0 HZ3 LYS A 35 2.793 2.368 -1.852 1.00 23.53 H new ATOM 491 N GLN A 36 6.201 5.729 -7.443 1.00 53.41 N ATOM 492 CA GLN A 36 6.210 6.098 -8.849 1.00 63.30 C ATOM 493 C GLN A 36 4.923 5.628 -9.529 1.00 70.12 C ATOM 494 O GLN A 36 4.683 4.427 -9.649 1.00 54.32 O ATOM 495 CB GLN A 36 7.443 5.531 -9.556 1.00 2.52 C ATOM 496 CG GLN A 36 8.718 5.840 -8.767 1.00 75.13 C ATOM 497 CD GLN A 36 9.173 7.282 -9.003 1.00 31.24 C ATOM 498 OE1 GLN A 36 9.934 7.580 -9.908 1.00 13.04 O ATOM 499 NE2 GLN A 36 8.665 8.157 -8.139 1.00 5.04 N ATOM 0 H GLN A 36 6.157 4.726 -7.265 1.00 53.41 H new ATOM 0 HA GLN A 36 6.259 7.185 -8.920 1.00 63.30 H new ATOM 0 HB2 GLN A 36 7.336 4.453 -9.673 1.00 2.52 H new ATOM 0 HB3 GLN A 36 7.519 5.954 -10.558 1.00 2.52 H new ATOM 0 HG2 GLN A 36 8.539 5.681 -7.704 1.00 75.13 H new ATOM 0 HG3 GLN A 36 9.509 5.152 -9.064 1.00 75.13 H new ATOM 0 HE21 GLN A 36 8.033 7.840 -7.404 1.00 5.04 H new ATOM 0 HE22 GLN A 36 8.908 9.145 -8.212 1.00 5.04 H new ATOM 509 N ALA B 1 23.656 -3.072 -4.367 1.00 74.21 N ATOM 510 CA ALA B 1 22.865 -4.001 -5.156 1.00 72.44 C ATOM 511 C ALA B 1 23.069 -3.701 -6.642 1.00 74.53 C ATOM 512 O ALA B 1 23.597 -2.650 -7.001 1.00 35.11 O ATOM 513 CB ALA B 1 21.396 -3.906 -4.738 1.00 2.44 C ATOM 0 H1 ALA B 1 24.482 -3.567 -3.973 1.00 74.21 H new ATOM 0 H2 ALA B 1 23.977 -2.289 -4.972 1.00 74.21 H new ATOM 0 H3 ALA B 1 23.076 -2.694 -3.591 1.00 74.21 H new ATOM 0 HA ALA B 1 23.188 -5.027 -4.978 1.00 72.44 H new ATOM 0 HB1 ALA B 1 20.803 -4.603 -5.330 1.00 2.44 H new ATOM 0 HB2 ALA B 1 21.301 -4.156 -3.681 1.00 2.44 H new ATOM 0 HB3 ALA B 1 21.035 -2.891 -4.904 1.00 2.44 H new ATOM 519 N ASN B 2 22.638 -4.644 -7.468 1.00 54.32 N ATOM 520 CA ASN B 2 22.766 -4.495 -8.908 1.00 2.53 C ATOM 521 C ASN B 2 21.400 -4.705 -9.562 1.00 34.23 C ATOM 522 O ASN B 2 20.590 -5.496 -9.077 1.00 1.41 O ATOM 523 CB ASN B 2 23.732 -5.531 -9.485 1.00 42.12 C ATOM 524 CG ASN B 2 23.383 -6.938 -8.996 1.00 72.03 C ATOM 525 OD1 ASN B 2 23.532 -7.273 -7.832 1.00 32.33 O ATOM 526 ND2 ASN B 2 22.912 -7.740 -9.946 1.00 21.51 N ATOM 0 H ASN B 2 22.200 -5.514 -7.167 1.00 54.32 H new ATOM 0 HA ASN B 2 23.148 -3.494 -9.111 1.00 2.53 H new ATOM 0 HB2 ASN B 2 23.695 -5.501 -10.574 1.00 42.12 H new ATOM 0 HB3 ASN B 2 24.753 -5.284 -9.194 1.00 42.12 H new ATOM 0 HD21 ASN B 2 22.650 -8.700 -9.720 1.00 21.51 H new ATOM 0 HD22 ASN B 2 22.812 -7.396 -10.901 1.00 21.51 H new ATOM 533 N GLU B 3 21.183 -3.985 -10.653 1.00 71.21 N ATOM 534 CA GLU B 3 19.928 -4.084 -11.378 1.00 42.43 C ATOM 535 C GLU B 3 19.572 -5.550 -11.627 1.00 21.42 C ATOM 536 O GLU B 3 20.436 -6.351 -11.981 1.00 72.21 O ATOM 537 CB GLU B 3 19.993 -3.304 -12.693 1.00 72.42 C ATOM 538 CG GLU B 3 20.498 -1.879 -12.463 1.00 63.11 C ATOM 539 CD GLU B 3 21.689 -1.566 -13.372 1.00 1.54 C ATOM 540 OE1 GLU B 3 21.755 -2.069 -14.502 1.00 73.55 O ATOM 541 OE2 GLU B 3 22.565 -0.766 -12.866 1.00 0.25 O ATOM 0 H GLU B 3 21.856 -3.330 -11.052 1.00 71.21 H new ATOM 0 HA GLU B 3 19.142 -3.639 -10.768 1.00 42.43 H new ATOM 0 HB2 GLU B 3 20.652 -3.818 -13.392 1.00 72.42 H new ATOM 0 HB3 GLU B 3 19.004 -3.273 -13.151 1.00 72.42 H new ATOM 0 HG2 GLU B 3 19.693 -1.169 -12.654 1.00 63.11 H new ATOM 0 HG3 GLU B 3 20.790 -1.757 -11.420 1.00 63.11 H new ATOM 548 N GLY B 4 18.298 -5.859 -11.431 1.00 4.41 N ATOM 549 CA GLY B 4 17.818 -7.215 -11.629 1.00 60.42 C ATOM 550 C GLY B 4 17.949 -8.037 -10.344 1.00 54.45 C ATOM 551 O GLY B 4 17.986 -9.265 -10.391 1.00 45.11 O ATOM 0 H GLY B 4 17.584 -5.193 -11.137 1.00 4.41 H new ATOM 0 HA2 GLY B 4 16.775 -7.193 -11.946 1.00 60.42 H new ATOM 0 HA3 GLY B 4 18.384 -7.692 -12.429 1.00 60.42 H new ATOM 555 N ASP B 5 18.014 -7.324 -9.230 1.00 33.14 N ATOM 556 CA ASP B 5 18.140 -7.973 -7.935 1.00 41.32 C ATOM 557 C ASP B 5 16.769 -8.016 -7.256 1.00 2.33 C ATOM 558 O ASP B 5 15.839 -7.335 -7.684 1.00 15.42 O ATOM 559 CB ASP B 5 19.096 -7.200 -7.023 1.00 73.32 C ATOM 560 CG ASP B 5 20.567 -7.605 -7.138 1.00 51.32 C ATOM 561 OD1 ASP B 5 21.076 -7.857 -8.240 1.00 52.34 O ATOM 562 OD2 ASP B 5 21.206 -7.657 -6.019 1.00 45.41 O ATOM 0 H ASP B 5 17.982 -6.305 -9.196 1.00 33.14 H new ATOM 0 HA ASP B 5 18.530 -8.978 -8.097 1.00 41.32 H new ATOM 0 HB2 ASP B 5 19.009 -6.137 -7.247 1.00 73.32 H new ATOM 0 HB3 ASP B 5 18.777 -7.335 -5.989 1.00 73.32 H new ATOM 567 N VAL B 6 16.689 -8.822 -6.208 1.00 10.11 N ATOM 568 CA VAL B 6 15.448 -8.964 -5.465 1.00 4.53 C ATOM 569 C VAL B 6 15.732 -8.798 -3.970 1.00 72.35 C ATOM 570 O VAL B 6 16.599 -9.476 -3.421 1.00 41.31 O ATOM 571 CB VAL B 6 14.785 -10.300 -5.803 1.00 54.20 C ATOM 572 CG1 VAL B 6 13.827 -10.732 -4.692 1.00 35.43 C ATOM 573 CG2 VAL B 6 14.065 -10.228 -7.151 1.00 54.43 C ATOM 0 H VAL B 6 17.464 -9.384 -5.855 1.00 10.11 H new ATOM 0 HA VAL B 6 14.741 -8.185 -5.750 1.00 4.53 H new ATOM 0 HB VAL B 6 15.569 -11.054 -5.881 1.00 54.20 H new ATOM 0 HG11 VAL B 6 13.369 -11.685 -4.957 1.00 35.43 H new ATOM 0 HG12 VAL B 6 14.379 -10.842 -3.758 1.00 35.43 H new ATOM 0 HG13 VAL B 6 13.050 -9.978 -4.568 1.00 35.43 H new ATOM 0 HG21 VAL B 6 13.602 -11.191 -7.368 1.00 54.43 H new ATOM 0 HG22 VAL B 6 13.296 -9.456 -7.112 1.00 54.43 H new ATOM 0 HG23 VAL B 6 14.783 -9.986 -7.935 1.00 54.43 H new ATOM 583 N TYR B 7 14.986 -7.892 -3.356 1.00 34.12 N ATOM 584 CA TYR B 7 15.145 -7.629 -1.935 1.00 62.30 C ATOM 585 C TYR B 7 13.884 -8.014 -1.161 1.00 34.21 C ATOM 586 O TYR B 7 12.812 -7.458 -1.396 1.00 71.30 O ATOM 587 CB TYR B 7 15.366 -6.121 -1.809 1.00 3.54 C ATOM 588 CG TYR B 7 16.831 -5.694 -1.927 1.00 65.32 C ATOM 589 CD1 TYR B 7 17.659 -5.756 -0.825 1.00 2.44 C ATOM 590 CD2 TYR B 7 17.325 -5.250 -3.136 1.00 53.33 C ATOM 591 CE1 TYR B 7 19.037 -5.354 -0.936 1.00 5.31 C ATOM 592 CE2 TYR B 7 18.703 -4.848 -3.248 1.00 74.43 C ATOM 593 CZ TYR B 7 19.492 -4.920 -2.142 1.00 74.24 C ATOM 594 OH TYR B 7 20.793 -4.542 -2.248 1.00 22.21 O ATOM 0 H TYR B 7 14.270 -7.330 -3.816 1.00 34.12 H new ATOM 0 HA TYR B 7 15.973 -8.209 -1.527 1.00 62.30 H new ATOM 0 HB2 TYR B 7 14.787 -5.614 -2.581 1.00 3.54 H new ATOM 0 HB3 TYR B 7 14.977 -5.786 -0.847 1.00 3.54 H new ATOM 0 HD1 TYR B 7 17.273 -6.106 0.121 1.00 2.44 H new ATOM 0 HD2 TYR B 7 16.678 -5.204 -3.999 1.00 53.33 H new ATOM 0 HE1 TYR B 7 19.695 -5.396 -0.081 1.00 5.31 H new ATOM 0 HE2 TYR B 7 19.101 -4.497 -4.189 1.00 74.43 H new ATOM 0 HH TYR B 7 21.359 -5.337 -2.337 1.00 22.21 H new ATOM 604 N LYS B 8 14.053 -8.965 -0.253 1.00 13.54 N ATOM 605 CA LYS B 8 12.940 -9.431 0.558 1.00 51.34 C ATOM 606 C LYS B 8 13.218 -9.112 2.029 1.00 74.22 C ATOM 607 O LYS B 8 14.337 -9.292 2.505 1.00 2.01 O ATOM 608 CB LYS B 8 12.667 -10.912 0.291 1.00 31.10 C ATOM 609 CG LYS B 8 11.576 -11.445 1.222 1.00 24.32 C ATOM 610 CD LYS B 8 12.181 -12.278 2.355 1.00 11.53 C ATOM 611 CE LYS B 8 12.230 -13.760 1.980 1.00 41.33 C ATOM 612 NZ LYS B 8 13.615 -14.273 2.074 1.00 32.43 N ATOM 0 H LYS B 8 14.943 -9.425 -0.061 1.00 13.54 H new ATOM 0 HA LYS B 8 12.024 -8.907 0.285 1.00 51.34 H new ATOM 0 HB2 LYS B 8 12.363 -11.048 -0.747 1.00 31.10 H new ATOM 0 HB3 LYS B 8 13.583 -11.486 0.433 1.00 31.10 H new ATOM 0 HG2 LYS B 8 11.011 -10.612 1.640 1.00 24.32 H new ATOM 0 HG3 LYS B 8 10.873 -12.054 0.653 1.00 24.32 H new ATOM 0 HD2 LYS B 8 13.187 -11.922 2.576 1.00 11.53 H new ATOM 0 HD3 LYS B 8 11.591 -12.148 3.262 1.00 11.53 H new ATOM 0 HE2 LYS B 8 11.579 -14.330 2.642 1.00 41.33 H new ATOM 0 HE3 LYS B 8 11.853 -13.897 0.967 1.00 41.33 H new ATOM 0 HZ1 LYS B 8 13.606 -15.222 2.500 1.00 32.43 H new ATOM 0 HZ2 LYS B 8 14.031 -14.325 1.122 1.00 32.43 H new ATOM 0 HZ3 LYS B 8 14.183 -13.633 2.666 1.00 32.43 H new ATOM 625 N CYS B 9 12.179 -8.645 2.706 1.00 5.34 N ATOM 626 CA CYS B 9 12.298 -8.300 4.112 1.00 4.52 C ATOM 627 C CYS B 9 12.167 -9.583 4.935 1.00 74.24 C ATOM 628 O CYS B 9 11.343 -10.443 4.623 1.00 45.11 O ATOM 629 CB CYS B 9 11.265 -7.248 4.525 1.00 4.14 C ATOM 630 SG CYS B 9 11.515 -6.544 6.198 1.00 15.04 S ATOM 0 H CYS B 9 11.252 -8.498 2.307 1.00 5.34 H new ATOM 0 HA CYS B 9 13.273 -7.850 4.298 1.00 4.52 H new ATOM 0 HB2 CYS B 9 11.283 -6.436 3.798 1.00 4.14 H new ATOM 0 HB3 CYS B 9 10.272 -7.696 4.479 1.00 4.14 H new ATOM 0 HG CYS B 9 10.741 -5.511 6.354 1.00 15.04 H new ATOM 635 N GLU B 10 12.989 -9.672 5.970 1.00 0.20 N ATOM 636 CA GLU B 10 12.975 -10.836 6.839 1.00 34.22 C ATOM 637 C GLU B 10 12.103 -10.570 8.068 1.00 45.14 C ATOM 638 O GLU B 10 12.129 -11.336 9.029 1.00 33.21 O ATOM 639 CB GLU B 10 14.395 -11.231 7.249 1.00 44.00 C ATOM 640 CG GLU B 10 15.051 -12.108 6.180 1.00 53.43 C ATOM 641 CD GLU B 10 15.289 -13.526 6.703 1.00 0.41 C ATOM 642 OE1 GLU B 10 15.568 -13.707 7.897 1.00 0.53 O ATOM 643 OE2 GLU B 10 15.175 -14.458 5.821 1.00 74.34 O ATOM 0 H GLU B 10 13.669 -8.957 6.226 1.00 0.20 H new ATOM 0 HA GLU B 10 12.546 -11.672 6.287 1.00 34.22 H new ATOM 0 HB2 GLU B 10 14.994 -10.334 7.407 1.00 44.00 H new ATOM 0 HB3 GLU B 10 14.368 -11.767 8.198 1.00 44.00 H new ATOM 0 HG2 GLU B 10 14.416 -12.145 5.295 1.00 53.43 H new ATOM 0 HG3 GLU B 10 15.999 -11.666 5.874 1.00 53.43 H new ATOM 650 N LEU B 11 11.352 -9.480 7.996 1.00 21.25 N ATOM 651 CA LEU B 11 10.474 -9.103 9.092 1.00 42.15 C ATOM 652 C LEU B 11 9.020 -9.341 8.678 1.00 22.35 C ATOM 653 O LEU B 11 8.370 -10.254 9.185 1.00 70.25 O ATOM 654 CB LEU B 11 10.759 -7.668 9.538 1.00 43.14 C ATOM 655 CG LEU B 11 9.939 -7.158 10.724 1.00 52.11 C ATOM 656 CD1 LEU B 11 9.661 -8.284 11.722 1.00 41.25 C ATOM 657 CD2 LEU B 11 10.620 -5.959 11.387 1.00 62.13 C ATOM 0 H LEU B 11 11.333 -8.847 7.197 1.00 21.25 H new ATOM 0 HA LEU B 11 10.665 -9.727 9.965 1.00 42.15 H new ATOM 0 HB2 LEU B 11 11.816 -7.591 9.793 1.00 43.14 H new ATOM 0 HB3 LEU B 11 10.587 -7.004 8.691 1.00 43.14 H new ATOM 0 HG LEU B 11 8.975 -6.813 10.350 1.00 52.11 H new ATOM 0 HD11 LEU B 11 9.077 -7.895 12.556 1.00 41.25 H new ATOM 0 HD12 LEU B 11 9.103 -9.079 11.227 1.00 41.25 H new ATOM 0 HD13 LEU B 11 10.605 -8.681 12.095 1.00 41.25 H new ATOM 0 HD21 LEU B 11 10.016 -5.616 12.227 1.00 62.13 H new ATOM 0 HD22 LEU B 11 11.606 -6.253 11.745 1.00 62.13 H new ATOM 0 HD23 LEU B 11 10.723 -5.152 10.661 1.00 62.13 H new ATOM 669 N CYS B 12 8.554 -8.505 7.764 1.00 53.20 N ATOM 670 CA CYS B 12 7.189 -8.613 7.278 1.00 71.25 C ATOM 671 C CYS B 12 7.174 -9.591 6.101 1.00 21.33 C ATOM 672 O CYS B 12 6.282 -10.433 6.000 1.00 13.42 O ATOM 673 CB CYS B 12 6.616 -7.248 6.891 1.00 44.42 C ATOM 674 SG CYS B 12 7.709 -6.227 5.837 1.00 40.24 S ATOM 0 H CYS B 12 9.097 -7.749 7.346 1.00 53.20 H new ATOM 0 HA CYS B 12 6.547 -8.992 8.073 1.00 71.25 H new ATOM 0 HB2 CYS B 12 5.671 -7.401 6.369 1.00 44.42 H new ATOM 0 HB3 CYS B 12 6.391 -6.693 7.802 1.00 44.42 H new ATOM 0 HG CYS B 12 8.945 -6.391 6.206 1.00 40.24 H new ATOM 679 N GLY B 13 8.172 -9.449 5.242 1.00 53.04 N ATOM 680 CA GLY B 13 8.285 -10.309 4.077 1.00 33.52 C ATOM 681 C GLY B 13 8.073 -9.516 2.787 1.00 63.05 C ATOM 682 O GLY B 13 7.769 -10.092 1.742 1.00 51.20 O ATOM 0 H GLY B 13 8.910 -8.751 5.330 1.00 53.04 H new ATOM 0 HA2 GLY B 13 9.268 -10.779 4.062 1.00 33.52 H new ATOM 0 HA3 GLY B 13 7.549 -11.111 4.140 1.00 33.52 H new ATOM 686 N GLN B 14 8.242 -8.207 2.900 1.00 51.15 N ATOM 687 CA GLN B 14 8.072 -7.328 1.755 1.00 4.00 C ATOM 688 C GLN B 14 9.150 -7.610 0.707 1.00 51.15 C ATOM 689 O GLN B 14 10.334 -7.375 0.949 1.00 54.03 O ATOM 690 CB GLN B 14 8.094 -5.860 2.183 1.00 10.32 C ATOM 691 CG GLN B 14 8.115 -4.934 0.965 1.00 63.31 C ATOM 692 CD GLN B 14 7.227 -3.709 1.192 1.00 70.34 C ATOM 693 OE1 GLN B 14 6.332 -3.408 0.419 1.00 14.22 O ATOM 694 NE2 GLN B 14 7.524 -3.022 2.290 1.00 0.13 N ATOM 0 H GLN B 14 8.495 -7.733 3.767 1.00 51.15 H new ATOM 0 HA GLN B 14 7.097 -7.527 1.309 1.00 4.00 H new ATOM 0 HB2 GLN B 14 7.218 -5.643 2.794 1.00 10.32 H new ATOM 0 HB3 GLN B 14 8.970 -5.671 2.803 1.00 10.32 H new ATOM 0 HG2 GLN B 14 9.138 -4.614 0.765 1.00 63.31 H new ATOM 0 HG3 GLN B 14 7.773 -5.478 0.084 1.00 63.31 H new ATOM 0 HE21 GLN B 14 8.286 -3.330 2.894 1.00 0.13 H new ATOM 0 HE22 GLN B 14 6.989 -2.187 2.529 1.00 0.13 H new ATOM 703 N VAL B 15 8.703 -8.109 -0.436 1.00 62.14 N ATOM 704 CA VAL B 15 9.615 -8.425 -1.523 1.00 42.12 C ATOM 705 C VAL B 15 9.489 -7.360 -2.615 1.00 22.24 C ATOM 706 O VAL B 15 8.381 -6.993 -3.004 1.00 21.24 O ATOM 707 CB VAL B 15 9.348 -9.842 -2.035 1.00 52.23 C ATOM 708 CG1 VAL B 15 10.498 -10.332 -2.917 1.00 23.54 C ATOM 709 CG2 VAL B 15 9.095 -10.807 -0.875 1.00 43.12 C ATOM 0 H VAL B 15 7.721 -8.302 -0.633 1.00 62.14 H new ATOM 0 HA VAL B 15 10.647 -8.410 -1.172 1.00 42.12 H new ATOM 0 HB VAL B 15 8.446 -9.812 -2.647 1.00 52.23 H new ATOM 0 HG11 VAL B 15 10.283 -11.341 -3.268 1.00 23.54 H new ATOM 0 HG12 VAL B 15 10.609 -9.666 -3.773 1.00 23.54 H new ATOM 0 HG13 VAL B 15 11.422 -10.338 -2.340 1.00 23.54 H new ATOM 0 HG21 VAL B 15 8.908 -11.807 -1.267 1.00 43.12 H new ATOM 0 HG22 VAL B 15 9.969 -10.830 -0.224 1.00 43.12 H new ATOM 0 HG23 VAL B 15 8.227 -10.473 -0.306 1.00 43.12 H new ATOM 719 N VAL B 16 10.639 -6.894 -3.077 1.00 64.33 N ATOM 720 CA VAL B 16 10.672 -5.879 -4.116 1.00 41.23 C ATOM 721 C VAL B 16 11.811 -6.189 -5.091 1.00 12.21 C ATOM 722 O VAL B 16 12.879 -6.638 -4.679 1.00 65.12 O ATOM 723 CB VAL B 16 10.786 -4.489 -3.487 1.00 30.33 C ATOM 724 CG1 VAL B 16 10.033 -4.428 -2.155 1.00 44.45 C ATOM 725 CG2 VAL B 16 12.251 -4.087 -3.308 1.00 52.51 C ATOM 0 H VAL B 16 11.556 -7.201 -2.751 1.00 64.33 H new ATOM 0 HA VAL B 16 9.744 -5.888 -4.687 1.00 41.23 H new ATOM 0 HB VAL B 16 10.324 -3.773 -4.167 1.00 30.33 H new ATOM 0 HG11 VAL B 16 10.129 -3.430 -1.728 1.00 44.45 H new ATOM 0 HG12 VAL B 16 8.979 -4.651 -2.322 1.00 44.45 H new ATOM 0 HG13 VAL B 16 10.454 -5.160 -1.465 1.00 44.45 H new ATOM 0 HG21 VAL B 16 12.304 -3.095 -2.859 1.00 52.51 H new ATOM 0 HG22 VAL B 16 12.749 -4.806 -2.658 1.00 52.51 H new ATOM 0 HG23 VAL B 16 12.746 -4.073 -4.279 1.00 52.51 H new ATOM 735 N LYS B 17 11.543 -5.936 -6.363 1.00 31.22 N ATOM 736 CA LYS B 17 12.532 -6.183 -7.399 1.00 14.40 C ATOM 737 C LYS B 17 13.249 -4.873 -7.734 1.00 62.23 C ATOM 738 O LYS B 17 12.619 -3.908 -8.164 1.00 72.32 O ATOM 739 CB LYS B 17 11.882 -6.855 -8.611 1.00 2.12 C ATOM 740 CG LYS B 17 12.610 -6.478 -9.902 1.00 70.50 C ATOM 741 CD LYS B 17 13.979 -7.157 -9.979 1.00 31.24 C ATOM 742 CE LYS B 17 14.044 -8.130 -11.159 1.00 1.41 C ATOM 743 NZ LYS B 17 14.074 -9.528 -10.677 1.00 33.32 N ATOM 0 H LYS B 17 10.656 -5.563 -6.700 1.00 31.22 H new ATOM 0 HA LYS B 17 13.290 -6.882 -7.044 1.00 14.40 H new ATOM 0 HB2 LYS B 17 11.898 -7.937 -8.483 1.00 2.12 H new ATOM 0 HB3 LYS B 17 10.836 -6.557 -8.679 1.00 2.12 H new ATOM 0 HG2 LYS B 17 12.007 -6.769 -10.762 1.00 70.50 H new ATOM 0 HG3 LYS B 17 12.734 -5.396 -9.951 1.00 70.50 H new ATOM 0 HD2 LYS B 17 14.758 -6.402 -10.083 1.00 31.24 H new ATOM 0 HD3 LYS B 17 14.176 -7.693 -9.050 1.00 31.24 H new ATOM 0 HE2 LYS B 17 13.181 -7.981 -11.808 1.00 1.41 H new ATOM 0 HE3 LYS B 17 14.932 -7.926 -11.757 1.00 1.41 H new ATOM 0 HZ1 LYS B 17 14.118 -10.175 -11.490 1.00 33.32 H new ATOM 0 HZ2 LYS B 17 14.911 -9.670 -10.076 1.00 33.32 H new ATOM 0 HZ3 LYS B 17 13.214 -9.724 -10.125 1.00 33.32 H new ATOM 756 N VAL B 18 14.557 -4.882 -7.525 1.00 64.30 N ATOM 757 CA VAL B 18 15.367 -3.708 -7.799 1.00 64.23 C ATOM 758 C VAL B 18 15.624 -3.611 -9.304 1.00 63.34 C ATOM 759 O VAL B 18 16.195 -4.522 -9.901 1.00 64.50 O ATOM 760 CB VAL B 18 16.657 -3.757 -6.976 1.00 51.21 C ATOM 761 CG1 VAL B 18 17.737 -2.868 -7.594 1.00 54.45 C ATOM 762 CG2 VAL B 18 16.391 -3.367 -5.521 1.00 23.53 C ATOM 0 H VAL B 18 15.076 -5.684 -7.169 1.00 64.30 H new ATOM 0 HA VAL B 18 14.839 -2.803 -7.499 1.00 64.23 H new ATOM 0 HB VAL B 18 17.024 -4.783 -6.987 1.00 51.21 H new ATOM 0 HG11 VAL B 18 18.642 -2.922 -6.989 1.00 54.45 H new ATOM 0 HG12 VAL B 18 17.955 -3.211 -8.605 1.00 54.45 H new ATOM 0 HG13 VAL B 18 17.384 -1.837 -7.628 1.00 54.45 H new ATOM 0 HG21 VAL B 18 17.323 -3.409 -4.957 1.00 23.53 H new ATOM 0 HG22 VAL B 18 15.990 -2.354 -5.483 1.00 23.53 H new ATOM 0 HG23 VAL B 18 15.671 -4.059 -5.085 1.00 23.53 H new ATOM 772 N LEU B 19 15.189 -2.497 -9.876 1.00 73.44 N ATOM 773 CA LEU B 19 15.363 -2.269 -11.301 1.00 21.32 C ATOM 774 C LEU B 19 16.563 -1.346 -11.522 1.00 11.31 C ATOM 775 O LEU B 19 17.328 -1.531 -12.467 1.00 0.40 O ATOM 776 CB LEU B 19 14.065 -1.752 -11.923 1.00 64.13 C ATOM 777 CG LEU B 19 13.687 -0.309 -11.585 1.00 4.04 C ATOM 778 CD1 LEU B 19 13.730 0.577 -12.831 1.00 41.03 C ATOM 779 CD2 LEU B 19 12.328 -0.249 -10.885 1.00 11.54 C ATOM 0 H LEU B 19 14.716 -1.743 -9.378 1.00 73.44 H new ATOM 0 HA LEU B 19 15.583 -3.206 -11.813 1.00 21.32 H new ATOM 0 HB2 LEU B 19 14.144 -1.842 -13.006 1.00 64.13 H new ATOM 0 HB3 LEU B 19 13.250 -2.403 -11.608 1.00 64.13 H new ATOM 0 HG LEU B 19 14.427 0.083 -10.887 1.00 4.04 H new ATOM 0 HD11 LEU B 19 13.457 1.597 -12.562 1.00 41.03 H new ATOM 0 HD12 LEU B 19 14.737 0.569 -13.249 1.00 41.03 H new ATOM 0 HD13 LEU B 19 13.027 0.197 -13.572 1.00 41.03 H new ATOM 0 HD21 LEU B 19 12.082 0.788 -10.655 1.00 11.54 H new ATOM 0 HD22 LEU B 19 11.563 -0.667 -11.539 1.00 11.54 H new ATOM 0 HD23 LEU B 19 12.369 -0.825 -9.961 1.00 11.54 H new ATOM 791 N GLU B 20 16.689 -0.371 -10.633 1.00 20.01 N ATOM 792 CA GLU B 20 17.783 0.583 -10.719 1.00 32.22 C ATOM 793 C GLU B 20 18.527 0.658 -9.384 1.00 64.42 C ATOM 794 O GLU B 20 18.065 1.306 -8.447 1.00 31.54 O ATOM 795 CB GLU B 20 17.275 1.962 -11.141 1.00 13.31 C ATOM 796 CG GLU B 20 18.436 2.942 -11.322 1.00 11.31 C ATOM 797 CD GLU B 20 18.022 4.129 -12.195 1.00 52.04 C ATOM 798 OE1 GLU B 20 17.961 4.000 -13.427 1.00 14.10 O ATOM 799 OE2 GLU B 20 17.757 5.213 -11.551 1.00 2.50 O ATOM 0 H GLU B 20 16.052 -0.221 -9.850 1.00 20.01 H new ATOM 0 HA GLU B 20 18.480 0.239 -11.483 1.00 32.22 H new ATOM 0 HB2 GLU B 20 16.716 1.878 -12.073 1.00 13.31 H new ATOM 0 HB3 GLU B 20 16.585 2.345 -10.389 1.00 13.31 H new ATOM 0 HG2 GLU B 20 18.768 3.301 -10.348 1.00 11.31 H new ATOM 0 HG3 GLU B 20 19.282 2.428 -11.778 1.00 11.31 H new ATOM 806 N GLU B 21 19.669 -0.014 -9.342 1.00 71.51 N ATOM 807 CA GLU B 21 20.482 -0.032 -8.138 1.00 32.32 C ATOM 808 C GLU B 21 20.694 1.391 -7.620 1.00 54.31 C ATOM 809 O GLU B 21 20.434 2.361 -8.331 1.00 61.45 O ATOM 810 CB GLU B 21 21.821 -0.729 -8.391 1.00 41.54 C ATOM 811 CG GLU B 21 22.722 0.123 -9.287 1.00 12.51 C ATOM 812 CD GLU B 21 24.137 -0.454 -9.350 1.00 44.13 C ATOM 813 OE1 GLU B 21 24.338 -1.637 -9.039 1.00 34.12 O ATOM 814 OE2 GLU B 21 25.047 0.373 -9.741 1.00 32.34 O ATOM 0 H GLU B 21 20.050 -0.549 -10.122 1.00 71.51 H new ATOM 0 HA GLU B 21 19.953 -0.601 -7.374 1.00 32.32 H new ATOM 0 HB2 GLU B 21 22.321 -0.919 -7.441 1.00 41.54 H new ATOM 0 HB3 GLU B 21 21.648 -1.698 -8.859 1.00 41.54 H new ATOM 0 HG2 GLU B 21 22.301 0.172 -10.291 1.00 12.51 H new ATOM 0 HG3 GLU B 21 22.758 1.144 -8.906 1.00 12.51 H new ATOM 821 N GLY B 22 21.164 1.473 -6.384 1.00 3.45 N ATOM 822 CA GLY B 22 21.413 2.762 -5.762 1.00 3.43 C ATOM 823 C GLY B 22 22.321 2.614 -4.538 1.00 54.13 C ATOM 824 O GLY B 22 22.354 1.557 -3.910 1.00 41.31 O ATOM 0 H GLY B 22 21.379 0.667 -5.797 1.00 3.45 H new ATOM 0 HA2 GLY B 22 21.876 3.435 -6.484 1.00 3.43 H new ATOM 0 HA3 GLY B 22 20.467 3.215 -5.465 1.00 3.43 H new ATOM 828 N GLY B 23 23.034 3.689 -4.237 1.00 55.41 N ATOM 829 CA GLY B 23 23.938 3.692 -3.099 1.00 43.05 C ATOM 830 C GLY B 23 23.173 3.896 -1.791 1.00 24.02 C ATOM 831 O GLY B 23 23.417 4.862 -1.069 1.00 50.10 O ATOM 0 H GLY B 23 23.004 4.564 -4.761 1.00 55.41 H new ATOM 0 HA2 GLY B 23 24.484 2.749 -3.062 1.00 43.05 H new ATOM 0 HA3 GLY B 23 24.677 4.484 -3.219 1.00 43.05 H new ATOM 835 N GLY B 24 22.263 2.971 -1.524 1.00 52.40 N ATOM 836 CA GLY B 24 21.461 3.038 -0.315 1.00 31.32 C ATOM 837 C GLY B 24 20.874 1.667 0.031 1.00 40.14 C ATOM 838 O GLY B 24 21.104 0.693 -0.684 1.00 34.24 O ATOM 0 H GLY B 24 22.063 2.171 -2.125 1.00 52.40 H new ATOM 0 HA2 GLY B 24 22.074 3.395 0.513 1.00 31.32 H new ATOM 0 HA3 GLY B 24 20.655 3.759 -0.449 1.00 31.32 H new ATOM 842 N THR B 25 20.130 1.636 1.125 1.00 14.43 N ATOM 843 CA THR B 25 19.509 0.402 1.574 1.00 13.12 C ATOM 844 C THR B 25 17.990 0.567 1.657 1.00 42.35 C ATOM 845 O THR B 25 17.482 1.688 1.630 1.00 21.34 O ATOM 846 CB THR B 25 20.149 0.007 2.905 1.00 24.43 C ATOM 847 OG1 THR B 25 21.412 -0.540 2.535 1.00 51.33 O ATOM 848 CG2 THR B 25 19.424 -1.158 3.583 1.00 51.24 C ATOM 0 H THR B 25 19.943 2.447 1.715 1.00 14.43 H new ATOM 0 HA THR B 25 19.678 -0.406 0.862 1.00 13.12 H new ATOM 0 HB THR B 25 20.155 0.868 3.573 1.00 24.43 H new ATOM 0 HG1 THR B 25 21.895 -0.821 3.340 1.00 51.33 H new ATOM 0 HG21 THR B 25 19.920 -1.397 4.524 1.00 51.24 H new ATOM 0 HG22 THR B 25 18.389 -0.878 3.779 1.00 51.24 H new ATOM 0 HG23 THR B 25 19.446 -2.030 2.929 1.00 51.24 H new ATOM 856 N LEU B 26 17.307 -0.564 1.754 1.00 32.20 N ATOM 857 CA LEU B 26 15.857 -0.558 1.840 1.00 33.33 C ATOM 858 C LEU B 26 15.434 -0.918 3.265 1.00 31.24 C ATOM 859 O LEU B 26 15.011 -2.043 3.526 1.00 24.41 O ATOM 860 CB LEU B 26 15.253 -1.470 0.770 1.00 24.20 C ATOM 861 CG LEU B 26 15.709 -1.212 -0.667 1.00 3.13 C ATOM 862 CD1 LEU B 26 15.381 -2.403 -1.569 1.00 13.11 C ATOM 863 CD2 LEU B 26 15.119 0.094 -1.203 1.00 12.12 C ATOM 0 H LEU B 26 17.731 -1.491 1.775 1.00 32.20 H new ATOM 0 HA LEU B 26 15.467 0.439 1.633 1.00 33.33 H new ATOM 0 HB2 LEU B 26 15.490 -2.503 1.025 1.00 24.20 H new ATOM 0 HB3 LEU B 26 14.168 -1.373 0.809 1.00 24.20 H new ATOM 0 HG LEU B 26 16.793 -1.099 -0.666 1.00 3.13 H new ATOM 0 HD11 LEU B 26 15.716 -2.193 -2.585 1.00 13.11 H new ATOM 0 HD12 LEU B 26 15.889 -3.293 -1.196 1.00 13.11 H new ATOM 0 HD13 LEU B 26 14.304 -2.573 -1.570 1.00 13.11 H new ATOM 0 HD21 LEU B 26 15.459 0.254 -2.226 1.00 12.12 H new ATOM 0 HD22 LEU B 26 14.031 0.035 -1.187 1.00 12.12 H new ATOM 0 HD23 LEU B 26 15.447 0.925 -0.578 1.00 12.12 H new ATOM 875 N VAL B 27 15.562 0.059 4.151 1.00 31.44 N ATOM 876 CA VAL B 27 15.198 -0.141 5.544 1.00 73.23 C ATOM 877 C VAL B 27 13.675 -0.227 5.661 1.00 32.41 C ATOM 878 O VAL B 27 12.982 0.783 5.562 1.00 3.42 O ATOM 879 CB VAL B 27 15.801 0.968 6.408 1.00 40.53 C ATOM 880 CG1 VAL B 27 15.304 0.872 7.851 1.00 52.02 C ATOM 881 CG2 VAL B 27 17.331 0.936 6.351 1.00 14.41 C ATOM 0 H VAL B 27 15.913 0.991 3.931 1.00 31.44 H new ATOM 0 HA VAL B 27 15.607 -1.081 5.914 1.00 73.23 H new ATOM 0 HB VAL B 27 15.470 1.925 6.004 1.00 40.53 H new ATOM 0 HG11 VAL B 27 15.748 1.672 8.443 1.00 52.02 H new ATOM 0 HG12 VAL B 27 14.218 0.967 7.869 1.00 52.02 H new ATOM 0 HG13 VAL B 27 15.591 -0.092 8.271 1.00 52.02 H new ATOM 0 HG21 VAL B 27 17.735 1.734 6.974 1.00 14.41 H new ATOM 0 HG22 VAL B 27 17.689 -0.026 6.717 1.00 14.41 H new ATOM 0 HG23 VAL B 27 17.660 1.077 5.321 1.00 14.41 H new ATOM 891 N CYS B 28 13.197 -1.446 5.870 1.00 70.22 N ATOM 892 CA CYS B 28 11.769 -1.678 6.002 1.00 44.13 C ATOM 893 C CYS B 28 11.481 -2.091 7.447 1.00 61.14 C ATOM 894 O CYS B 28 12.138 -2.981 7.984 1.00 34.41 O ATOM 895 CB CYS B 28 11.270 -2.720 4.999 1.00 24.53 C ATOM 896 SG CYS B 28 9.483 -3.097 5.109 1.00 63.11 S ATOM 0 H CYS B 28 13.774 -2.283 5.951 1.00 70.22 H new ATOM 0 HA CYS B 28 11.226 -0.761 5.773 1.00 44.13 H new ATOM 0 HB2 CYS B 28 11.491 -2.369 3.991 1.00 24.53 H new ATOM 0 HB3 CYS B 28 11.831 -3.643 5.146 1.00 24.53 H new ATOM 0 HG CYS B 28 9.321 -4.360 5.371 1.00 63.11 H new ATOM 901 N CYS B 29 10.498 -1.425 8.034 1.00 75.42 N ATOM 902 CA CYS B 29 10.113 -1.712 9.406 1.00 63.43 C ATOM 903 C CYS B 29 11.388 -1.863 10.238 1.00 21.25 C ATOM 904 O CYS B 29 11.577 -2.874 10.913 1.00 30.41 O ATOM 905 CB CYS B 29 9.222 -2.953 9.496 1.00 65.05 C ATOM 906 SG CYS B 29 9.989 -4.495 8.879 1.00 60.54 S ATOM 0 H CYS B 29 9.956 -0.687 7.585 1.00 75.42 H new ATOM 0 HA CYS B 29 9.517 -0.889 9.800 1.00 63.43 H new ATOM 0 HB2 CYS B 29 8.931 -3.100 10.536 1.00 65.05 H new ATOM 0 HB3 CYS B 29 8.308 -2.768 8.932 1.00 65.05 H new ATOM 0 HG CYS B 29 11.142 -4.222 8.344 1.00 60.54 H new ATOM 911 N GLY B 30 12.229 -0.841 10.166 1.00 34.31 N ATOM 912 CA GLY B 30 13.479 -0.847 10.906 1.00 62.23 C ATOM 913 C GLY B 30 14.253 -2.145 10.664 1.00 21.13 C ATOM 914 O GLY B 30 14.765 -2.751 11.604 1.00 22.05 O ATOM 0 H GLY B 30 12.069 -0.003 9.606 1.00 34.31 H new ATOM 0 HA2 GLY B 30 14.088 0.005 10.605 1.00 62.23 H new ATOM 0 HA3 GLY B 30 13.276 -0.734 11.971 1.00 62.23 H new ATOM 918 N GLU B 31 14.313 -2.534 9.399 1.00 35.33 N ATOM 919 CA GLU B 31 15.015 -3.749 9.023 1.00 51.11 C ATOM 920 C GLU B 31 15.437 -3.685 7.553 1.00 30.34 C ATOM 921 O GLU B 31 14.592 -3.725 6.659 1.00 3.54 O ATOM 922 CB GLU B 31 14.156 -4.986 9.293 1.00 33.31 C ATOM 923 CG GLU B 31 15.022 -6.173 9.717 1.00 73.32 C ATOM 924 CD GLU B 31 14.194 -7.458 9.789 1.00 54.13 C ATOM 925 OE1 GLU B 31 14.002 -8.131 8.765 1.00 52.43 O ATOM 926 OE2 GLU B 31 13.741 -7.750 10.961 1.00 23.24 O ATOM 0 H GLU B 31 13.887 -2.029 8.622 1.00 35.33 H new ATOM 0 HA GLU B 31 15.913 -3.830 9.636 1.00 51.11 H new ATOM 0 HB2 GLU B 31 13.429 -4.765 10.074 1.00 33.31 H new ATOM 0 HB3 GLU B 31 13.592 -5.244 8.397 1.00 33.31 H new ATOM 0 HG2 GLU B 31 15.840 -6.302 9.008 1.00 73.32 H new ATOM 0 HG3 GLU B 31 15.472 -5.971 10.689 1.00 73.32 H new ATOM 933 N ASP B 32 16.742 -3.588 7.349 1.00 52.24 N ATOM 934 CA ASP B 32 17.285 -3.517 6.003 1.00 25.54 C ATOM 935 C ASP B 32 16.971 -4.819 5.262 1.00 31.03 C ATOM 936 O ASP B 32 17.329 -5.901 5.722 1.00 30.20 O ATOM 937 CB ASP B 32 18.805 -3.346 6.032 1.00 45.52 C ATOM 938 CG ASP B 32 19.547 -3.955 4.840 1.00 20.52 C ATOM 939 OD1 ASP B 32 19.038 -3.970 3.710 1.00 70.32 O ATOM 940 OD2 ASP B 32 20.713 -4.436 5.112 1.00 31.35 O ATOM 0 H ASP B 32 17.439 -3.557 8.093 1.00 52.24 H new ATOM 0 HA ASP B 32 16.834 -2.661 5.502 1.00 25.54 H new ATOM 0 HB2 ASP B 32 19.035 -2.282 6.079 1.00 45.52 H new ATOM 0 HB3 ASP B 32 19.189 -3.795 6.948 1.00 45.52 H new ATOM 945 N MET B 33 16.304 -4.669 4.127 1.00 31.42 N ATOM 946 CA MET B 33 15.936 -5.819 3.318 1.00 4.52 C ATOM 947 C MET B 33 17.176 -6.610 2.895 1.00 60.11 C ATOM 948 O MET B 33 18.255 -6.042 2.737 1.00 20.34 O ATOM 949 CB MET B 33 15.182 -5.348 2.074 1.00 51.14 C ATOM 950 CG MET B 33 14.046 -6.311 1.724 1.00 52.23 C ATOM 951 SD MET B 33 12.873 -5.505 0.646 1.00 62.23 S ATOM 952 CE MET B 33 12.503 -4.055 1.618 1.00 1.23 C ATOM 0 H MET B 33 16.009 -3.769 3.748 1.00 31.42 H new ATOM 0 HA MET B 33 15.298 -6.471 3.915 1.00 4.52 H new ATOM 0 HB2 MET B 33 14.778 -4.350 2.245 1.00 51.14 H new ATOM 0 HB3 MET B 33 15.872 -5.273 1.233 1.00 51.14 H new ATOM 0 HG2 MET B 33 14.448 -7.200 1.238 1.00 52.23 H new ATOM 0 HG3 MET B 33 13.547 -6.644 2.634 1.00 52.23 H new ATOM 0 HE1 MET B 33 11.437 -3.836 1.553 1.00 1.23 H new ATOM 0 HE2 MET B 33 12.774 -4.236 2.658 1.00 1.23 H new ATOM 0 HE3 MET B 33 13.072 -3.207 1.237 1.00 1.23 H new ATOM 962 N VAL B 34 16.979 -7.909 2.723 1.00 3.34 N ATOM 963 CA VAL B 34 18.067 -8.784 2.322 1.00 63.11 C ATOM 964 C VAL B 34 17.909 -9.142 0.843 1.00 63.33 C ATOM 965 O VAL B 34 16.833 -8.973 0.272 1.00 70.33 O ATOM 966 CB VAL B 34 18.116 -10.012 3.233 1.00 75.43 C ATOM 967 CG1 VAL B 34 17.866 -9.624 4.690 1.00 15.33 C ATOM 968 CG2 VAL B 34 17.118 -11.077 2.770 1.00 40.53 C ATOM 0 H VAL B 34 16.082 -8.376 2.854 1.00 3.34 H new ATOM 0 HA VAL B 34 19.025 -8.277 2.433 1.00 63.11 H new ATOM 0 HB VAL B 34 19.117 -10.438 3.168 1.00 75.43 H new ATOM 0 HG11 VAL B 34 17.906 -10.515 5.316 1.00 15.33 H new ATOM 0 HG12 VAL B 34 18.630 -8.918 5.015 1.00 15.33 H new ATOM 0 HG13 VAL B 34 16.883 -9.162 4.780 1.00 15.33 H new ATOM 0 HG21 VAL B 34 17.172 -11.940 3.434 1.00 40.53 H new ATOM 0 HG22 VAL B 34 16.109 -10.665 2.793 1.00 40.53 H new ATOM 0 HG23 VAL B 34 17.361 -11.386 1.753 1.00 40.53 H new ATOM 978 N LYS B 35 18.998 -9.629 0.265 1.00 75.11 N ATOM 979 CA LYS B 35 18.992 -10.013 -1.136 1.00 42.23 C ATOM 980 C LYS B 35 18.602 -11.487 -1.256 1.00 64.43 C ATOM 981 O LYS B 35 18.914 -12.289 -0.378 1.00 13.54 O ATOM 982 CB LYS B 35 20.336 -9.677 -1.789 1.00 34.32 C ATOM 983 CG LYS B 35 20.161 -9.370 -3.277 1.00 51.22 C ATOM 984 CD LYS B 35 20.381 -10.623 -4.126 1.00 30.53 C ATOM 985 CE LYS B 35 19.793 -10.447 -5.527 1.00 41.22 C ATOM 986 NZ LYS B 35 18.687 -11.406 -5.751 1.00 45.42 N ATOM 0 H LYS B 35 19.889 -9.766 0.741 1.00 75.11 H new ATOM 0 HA LYS B 35 18.244 -9.440 -1.684 1.00 42.23 H new ATOM 0 HB2 LYS B 35 20.784 -8.819 -1.287 1.00 34.32 H new ATOM 0 HB3 LYS B 35 21.024 -10.513 -1.665 1.00 34.32 H new ATOM 0 HG2 LYS B 35 19.160 -8.977 -3.455 1.00 51.22 H new ATOM 0 HG3 LYS B 35 20.866 -8.595 -3.577 1.00 51.22 H new ATOM 0 HD2 LYS B 35 21.448 -10.834 -4.200 1.00 30.53 H new ATOM 0 HD3 LYS B 35 19.919 -11.482 -3.639 1.00 30.53 H new ATOM 0 HE2 LYS B 35 19.428 -9.427 -5.649 1.00 41.22 H new ATOM 0 HE3 LYS B 35 20.571 -10.599 -6.276 1.00 41.22 H new ATOM 0 HZ1 LYS B 35 18.170 -11.144 -6.614 1.00 45.42 H new ATOM 0 HZ2 LYS B 35 19.075 -12.365 -5.858 1.00 45.42 H new ATOM 0 HZ3 LYS B 35 18.038 -11.384 -4.938 1.00 45.42 H new ATOM 999 N GLN B 36 17.925 -11.800 -2.352 1.00 1.32 N ATOM 1000 CA GLN B 36 17.489 -13.164 -2.597 1.00 55.44 C ATOM 1001 C GLN B 36 18.311 -13.789 -3.726 1.00 22.01 C ATOM 1002 O GLN B 36 19.529 -13.918 -3.615 1.00 12.42 O ATOM 1003 CB GLN B 36 15.993 -13.212 -2.917 1.00 40.41 C ATOM 1004 CG GLN B 36 15.194 -12.364 -1.926 1.00 54.33 C ATOM 1005 CD GLN B 36 15.056 -13.077 -0.580 1.00 41.23 C ATOM 1006 OE1 GLN B 36 14.135 -13.839 -0.343 1.00 75.41 O ATOM 1007 NE2 GLN B 36 16.023 -12.787 0.286 1.00 64.40 N ATOM 0 H GLN B 36 17.668 -11.133 -3.079 1.00 1.32 H new ATOM 0 HA GLN B 36 17.652 -13.746 -1.690 1.00 55.44 H new ATOM 0 HB2 GLN B 36 15.822 -12.850 -3.931 1.00 40.41 H new ATOM 0 HB3 GLN B 36 15.643 -14.244 -2.883 1.00 40.41 H new ATOM 0 HG2 GLN B 36 15.688 -11.403 -1.783 1.00 54.33 H new ATOM 0 HG3 GLN B 36 14.205 -12.156 -2.334 1.00 54.33 H new ATOM 0 HE21 GLN B 36 16.766 -12.139 0.023 1.00 64.40 H new ATOM 0 HE22 GLN B 36 16.022 -13.212 1.213 1.00 64.40 H new