USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 509 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 HIS : no HE2:sc= 0.317 K(o=0.0073,f=-2.7) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= -0.0814 USER MOD Set 1.3: A 48 GLN : amide:sc= -0.228 X(o=0.0073,f=0.15) USER MOD Single : A 11 SER OG : rot 180:sc= -0.404 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0537 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.349 K(o=-0.35,f=-6.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.116 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -68:sc= 0.133 USER MOD Single : A 55 GLN : amide:sc= 0.158 X(o=0.16,f=-0.11) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 GLN : amide:sc= -2.99! K(o=-3!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.506 8.540 3.719 1.00 63.41 N ATOM 88 CA CYS A 8 3.317 8.807 4.427 1.00 43.11 C ATOM 89 C CYS A 8 2.358 9.422 3.453 1.00 55.04 C ATOM 90 O CYS A 8 2.752 10.222 2.597 1.00 50.41 O ATOM 91 CB CYS A 8 3.590 9.745 5.578 1.00 12.03 C ATOM 92 SG CYS A 8 4.729 9.066 6.850 1.00 71.23 S ATOM 0 HA CYS A 8 2.900 7.893 4.850 1.00 43.11 H new ATOM 0 HB2 CYS A 8 4.012 10.670 5.186 1.00 12.03 H new ATOM 0 HB3 CYS A 8 2.644 10.003 6.054 1.00 12.03 H new ATOM 97 N CYS A 9 1.127 9.059 3.560 1.00 21.43 N ATOM 98 CA CYS A 9 0.182 9.413 2.534 1.00 13.11 C ATOM 99 C CYS A 9 -0.587 10.691 2.857 1.00 4.43 C ATOM 100 O CYS A 9 -0.431 11.268 3.931 1.00 72.23 O ATOM 101 CB CYS A 9 -0.762 8.256 2.263 1.00 54.02 C ATOM 102 SG CYS A 9 -1.091 8.023 0.495 1.00 11.52 S ATOM 0 H CYS A 9 0.744 8.521 4.337 1.00 21.43 H new ATOM 0 HA CYS A 9 0.752 9.621 1.628 1.00 13.11 H new ATOM 0 HB2 CYS A 9 -0.336 7.340 2.673 1.00 54.02 H new ATOM 0 HB3 CYS A 9 -1.703 8.430 2.784 1.00 54.02 H new ATOM 107 N LEU A 10 -1.406 11.122 1.916 1.00 64.14 N ATOM 108 CA LEU A 10 -2.167 12.343 2.043 1.00 24.34 C ATOM 109 C LEU A 10 -3.505 12.020 2.740 1.00 21.33 C ATOM 110 O LEU A 10 -3.740 12.441 3.871 1.00 13.13 O ATOM 111 CB LEU A 10 -2.392 12.928 0.616 1.00 52.13 C ATOM 112 CG LEU A 10 -2.845 14.409 0.460 1.00 62.12 C ATOM 113 CD1 LEU A 10 -2.961 14.758 -1.012 1.00 23.23 C ATOM 114 CD2 LEU A 10 -4.161 14.704 1.154 1.00 34.34 C ATOM 0 H LEU A 10 -1.560 10.628 1.037 1.00 64.14 H new ATOM 0 HA LEU A 10 -1.639 13.083 2.644 1.00 24.34 H new ATOM 0 HB2 LEU A 10 -1.459 12.811 0.064 1.00 52.13 H new ATOM 0 HB3 LEU A 10 -3.136 12.304 0.120 1.00 52.13 H new ATOM 0 HG LEU A 10 -2.084 15.023 0.941 1.00 62.12 H new ATOM 0 HD11 LEU A 10 -3.278 15.796 -1.116 1.00 23.23 H new ATOM 0 HD12 LEU A 10 -1.993 14.624 -1.495 1.00 23.23 H new ATOM 0 HD13 LEU A 10 -3.695 14.105 -1.484 1.00 23.23 H new ATOM 0 HD21 LEU A 10 -4.422 15.752 1.008 1.00 34.34 H new ATOM 0 HD22 LEU A 10 -4.944 14.073 0.733 1.00 34.34 H new ATOM 0 HD23 LEU A 10 -4.064 14.499 2.220 1.00 34.34 H new ATOM 126 N SER A 11 -4.348 11.245 2.062 1.00 43.04 N ATOM 127 CA SER A 11 -5.665 10.850 2.562 1.00 14.11 C ATOM 128 C SER A 11 -6.273 9.895 1.558 1.00 12.14 C ATOM 129 O SER A 11 -5.932 9.966 0.365 1.00 63.12 O ATOM 130 CB SER A 11 -6.580 12.082 2.756 1.00 61.13 C ATOM 131 OG SER A 11 -6.761 12.803 1.535 1.00 61.34 O ATOM 0 H SER A 11 -4.134 10.868 1.138 1.00 43.04 H new ATOM 0 HA SER A 11 -5.562 10.369 3.535 1.00 14.11 H new ATOM 0 HB2 SER A 11 -7.550 11.759 3.135 1.00 61.13 H new ATOM 0 HB3 SER A 11 -6.147 12.742 3.508 1.00 61.13 H new ATOM 0 HG SER A 11 -7.345 13.574 1.694 1.00 61.34 H new ATOM 137 N VAL A 12 -7.148 9.015 1.984 1.00 4.51 N ATOM 138 CA VAL A 12 -7.689 8.052 1.051 1.00 34.32 C ATOM 139 C VAL A 12 -9.051 8.521 0.571 1.00 62.14 C ATOM 140 O VAL A 12 -9.682 9.382 1.197 1.00 63.03 O ATOM 141 CB VAL A 12 -7.806 6.599 1.660 1.00 25.42 C ATOM 142 CG1 VAL A 12 -6.647 6.272 2.570 1.00 13.20 C ATOM 143 CG2 VAL A 12 -9.134 6.308 2.335 1.00 73.51 C ATOM 0 H VAL A 12 -7.493 8.944 2.941 1.00 4.51 H new ATOM 0 HA VAL A 12 -6.991 7.988 0.216 1.00 34.32 H new ATOM 0 HB VAL A 12 -7.763 5.933 0.798 1.00 25.42 H new ATOM 0 HG11 VAL A 12 -6.769 5.264 2.966 1.00 13.20 H new ATOM 0 HG12 VAL A 12 -5.715 6.331 2.008 1.00 13.20 H new ATOM 0 HG13 VAL A 12 -6.619 6.985 3.394 1.00 13.20 H new ATOM 0 HG21 VAL A 12 -9.129 5.290 2.725 1.00 73.51 H new ATOM 0 HG22 VAL A 12 -9.287 7.010 3.155 1.00 73.51 H new ATOM 0 HG23 VAL A 12 -9.941 6.415 1.611 1.00 73.51 H new ATOM 153 N THR A 13 -9.479 7.988 -0.523 1.00 54.51 N ATOM 154 CA THR A 13 -10.791 8.259 -1.026 1.00 64.12 C ATOM 155 C THR A 13 -11.655 7.054 -0.660 1.00 70.35 C ATOM 156 O THR A 13 -11.106 6.064 -0.144 1.00 22.43 O ATOM 157 CB THR A 13 -10.770 8.529 -2.575 1.00 11.42 C ATOM 158 OG1 THR A 13 -12.090 8.767 -3.084 1.00 0.43 O ATOM 159 CG2 THR A 13 -10.132 7.390 -3.338 1.00 12.25 C ATOM 0 H THR A 13 -8.930 7.349 -1.099 1.00 54.51 H new ATOM 0 HA THR A 13 -11.201 9.167 -0.583 1.00 64.12 H new ATOM 0 HB THR A 13 -10.167 9.424 -2.723 1.00 11.42 H new ATOM 0 HG1 THR A 13 -12.044 8.933 -4.049 1.00 0.43 H new ATOM 0 HG21 THR A 13 -10.138 7.618 -4.404 1.00 12.25 H new ATOM 0 HG22 THR A 13 -9.104 7.257 -3.001 1.00 12.25 H new ATOM 0 HG23 THR A 13 -10.693 6.473 -3.160 1.00 12.25 H new ATOM 167 N GLN A 14 -12.972 7.128 -0.903 1.00 23.40 N ATOM 168 CA GLN A 14 -13.909 6.050 -0.561 1.00 4.54 C ATOM 169 C GLN A 14 -13.349 4.688 -0.940 1.00 23.35 C ATOM 170 O GLN A 14 -13.150 3.839 -0.076 1.00 43.21 O ATOM 171 CB GLN A 14 -15.274 6.291 -1.194 1.00 31.33 C ATOM 172 CG GLN A 14 -15.947 7.559 -0.698 1.00 41.41 C ATOM 173 CD GLN A 14 -17.306 7.791 -1.316 1.00 23.45 C ATOM 174 OE1 GLN A 14 -17.572 7.400 -2.464 1.00 53.45 O ATOM 175 NE2 GLN A 14 -18.177 8.406 -0.570 1.00 34.34 N ATOM 0 H GLN A 14 -13.416 7.935 -1.341 1.00 23.40 H new ATOM 0 HA GLN A 14 -14.042 6.054 0.521 1.00 4.54 H new ATOM 0 HB2 GLN A 14 -15.161 6.347 -2.277 1.00 31.33 H new ATOM 0 HB3 GLN A 14 -15.920 5.438 -0.985 1.00 31.33 H new ATOM 0 HG2 GLN A 14 -16.052 7.507 0.386 1.00 41.41 H new ATOM 0 HG3 GLN A 14 -15.305 8.413 -0.916 1.00 41.41 H new ATOM 0 HE21 GLN A 14 -17.919 8.712 0.368 1.00 34.34 H new ATOM 0 HE22 GLN A 14 -19.117 8.582 -0.924 1.00 34.34 H new ATOM 184 N LYS A 15 -13.059 4.492 -2.206 1.00 71.15 N ATOM 185 CA LYS A 15 -12.392 3.300 -2.642 1.00 1.23 C ATOM 186 C LYS A 15 -11.410 3.639 -3.775 1.00 23.15 C ATOM 187 O LYS A 15 -11.797 3.741 -4.935 1.00 41.22 O ATOM 188 CB LYS A 15 -13.368 2.198 -3.035 1.00 14.10 C ATOM 189 CG LYS A 15 -12.674 0.899 -3.387 1.00 33.31 C ATOM 190 CD LYS A 15 -13.653 -0.235 -3.645 1.00 53.23 C ATOM 191 CE LYS A 15 -14.459 -0.580 -2.394 1.00 75.31 C ATOM 192 NZ LYS A 15 -15.368 -1.725 -2.610 1.00 4.44 N ATOM 0 H LYS A 15 -13.279 5.152 -2.952 1.00 71.15 H new ATOM 0 HA LYS A 15 -11.824 2.900 -1.802 1.00 1.23 H new ATOM 0 HB2 LYS A 15 -14.062 2.023 -2.213 1.00 14.10 H new ATOM 0 HB3 LYS A 15 -13.961 2.531 -3.887 1.00 14.10 H new ATOM 0 HG2 LYS A 15 -12.056 1.050 -4.272 1.00 33.31 H new ATOM 0 HG3 LYS A 15 -12.004 0.618 -2.575 1.00 33.31 H new ATOM 0 HD2 LYS A 15 -14.332 0.046 -4.450 1.00 53.23 H new ATOM 0 HD3 LYS A 15 -13.108 -1.117 -3.982 1.00 53.23 H new ATOM 0 HE2 LYS A 15 -13.776 -0.811 -1.577 1.00 75.31 H new ATOM 0 HE3 LYS A 15 -15.040 0.290 -2.088 1.00 75.31 H new ATOM 0 HZ1 LYS A 15 -15.893 -1.921 -1.734 1.00 4.44 H new ATOM 0 HZ2 LYS A 15 -16.038 -1.497 -3.372 1.00 4.44 H new ATOM 0 HZ3 LYS A 15 -14.813 -2.563 -2.876 1.00 4.44 H new ATOM 206 N PRO A 16 -10.132 3.878 -3.413 1.00 20.42 N ATOM 207 CA PRO A 16 -9.079 4.314 -4.342 1.00 52.20 C ATOM 208 C PRO A 16 -8.855 3.465 -5.627 1.00 34.13 C ATOM 209 O PRO A 16 -9.419 3.775 -6.673 1.00 23.50 O ATOM 210 CB PRO A 16 -7.816 4.414 -3.474 1.00 24.54 C ATOM 211 CG PRO A 16 -8.163 3.748 -2.186 1.00 4.23 C ATOM 212 CD PRO A 16 -9.625 3.793 -2.036 1.00 4.14 C ATOM 0 HA PRO A 16 -9.383 5.258 -4.793 1.00 52.20 H new ATOM 0 HB2 PRO A 16 -6.970 3.922 -3.954 1.00 24.54 H new ATOM 0 HB3 PRO A 16 -7.531 5.454 -3.314 1.00 24.54 H new ATOM 0 HG2 PRO A 16 -7.810 2.717 -2.182 1.00 4.23 H new ATOM 0 HG3 PRO A 16 -7.678 4.254 -1.351 1.00 4.23 H new ATOM 0 HD2 PRO A 16 -10.000 2.904 -1.529 1.00 4.14 H new ATOM 0 HD3 PRO A 16 -9.937 4.653 -1.444 1.00 4.14 H new ATOM 220 N ILE A 17 -8.057 2.411 -5.552 1.00 3.14 N ATOM 221 CA ILE A 17 -7.699 1.640 -6.760 1.00 45.43 C ATOM 222 C ILE A 17 -7.569 0.175 -6.429 1.00 22.54 C ATOM 223 O ILE A 17 -7.223 -0.159 -5.322 1.00 73.13 O ATOM 224 CB ILE A 17 -6.339 2.104 -7.434 1.00 63.41 C ATOM 225 CG1 ILE A 17 -5.069 1.878 -6.533 1.00 53.42 C ATOM 226 CG2 ILE A 17 -6.410 3.524 -7.968 1.00 61.34 C ATOM 227 CD1 ILE A 17 -5.049 2.598 -5.191 1.00 43.42 C ATOM 0 H ILE A 17 -7.644 2.064 -4.686 1.00 3.14 H new ATOM 0 HA ILE A 17 -8.508 1.822 -7.467 1.00 45.43 H new ATOM 0 HB ILE A 17 -6.211 1.442 -8.290 1.00 63.41 H new ATOM 0 HG12 ILE A 17 -4.969 0.809 -6.348 1.00 53.42 H new ATOM 0 HG13 ILE A 17 -4.190 2.187 -7.099 1.00 53.42 H new ATOM 0 HG21 ILE A 17 -5.454 3.792 -8.419 1.00 61.34 H new ATOM 0 HG22 ILE A 17 -7.197 3.591 -8.719 1.00 61.34 H new ATOM 0 HG23 ILE A 17 -6.630 4.210 -7.150 1.00 61.34 H new ATOM 0 HD11 ILE A 17 -4.124 2.362 -4.665 1.00 43.42 H new ATOM 0 HD12 ILE A 17 -5.109 3.674 -5.354 1.00 43.42 H new ATOM 0 HD13 ILE A 17 -5.900 2.274 -4.591 1.00 43.42 H new ATOM 239 N PRO A 18 -7.866 -0.719 -7.382 1.00 44.35 N ATOM 240 CA PRO A 18 -7.736 -2.166 -7.175 1.00 4.11 C ATOM 241 C PRO A 18 -6.289 -2.583 -6.864 1.00 24.55 C ATOM 242 O PRO A 18 -5.330 -2.032 -7.414 1.00 32.32 O ATOM 243 CB PRO A 18 -8.188 -2.770 -8.515 1.00 72.14 C ATOM 244 CG PRO A 18 -8.057 -1.662 -9.498 1.00 64.44 C ATOM 245 CD PRO A 18 -8.359 -0.407 -8.737 1.00 12.22 C ATOM 0 HA PRO A 18 -8.324 -2.505 -6.322 1.00 4.11 H new ATOM 0 HB2 PRO A 18 -7.567 -3.621 -8.794 1.00 72.14 H new ATOM 0 HB3 PRO A 18 -9.215 -3.130 -8.460 1.00 72.14 H new ATOM 0 HG2 PRO A 18 -7.053 -1.631 -9.922 1.00 64.44 H new ATOM 0 HG3 PRO A 18 -8.750 -1.792 -10.329 1.00 64.44 H new ATOM 0 HD2 PRO A 18 -7.850 0.457 -9.164 1.00 12.22 H new ATOM 0 HD3 PRO A 18 -9.425 -0.181 -8.737 1.00 12.22 H new ATOM 253 N GLY A 19 -6.149 -3.578 -6.018 1.00 42.23 N ATOM 254 CA GLY A 19 -4.844 -4.054 -5.594 1.00 54.41 C ATOM 255 C GLY A 19 -4.202 -4.964 -6.602 1.00 24.42 C ATOM 256 O GLY A 19 -3.134 -5.523 -6.368 1.00 3.14 O ATOM 0 H GLY A 19 -6.933 -4.082 -5.603 1.00 42.23 H new ATOM 0 HA2 GLY A 19 -4.191 -3.200 -5.414 1.00 54.41 H new ATOM 0 HA3 GLY A 19 -4.945 -4.583 -4.646 1.00 54.41 H new ATOM 260 N TYR A 20 -4.864 -5.160 -7.685 1.00 24.35 N ATOM 261 CA TYR A 20 -4.358 -5.944 -8.739 1.00 62.41 C ATOM 262 C TYR A 20 -3.355 -5.126 -9.593 1.00 54.33 C ATOM 263 O TYR A 20 -2.468 -5.686 -10.243 1.00 43.53 O ATOM 264 CB TYR A 20 -5.544 -6.456 -9.557 1.00 2.11 C ATOM 265 CG TYR A 20 -5.182 -7.217 -10.788 1.00 72.41 C ATOM 266 CD1 TYR A 20 -4.903 -8.569 -10.736 1.00 40.41 C ATOM 267 CD2 TYR A 20 -5.120 -6.579 -12.002 1.00 22.05 C ATOM 268 CE1 TYR A 20 -4.568 -9.268 -11.878 1.00 25.22 C ATOM 269 CE2 TYR A 20 -4.792 -7.258 -13.147 1.00 4.02 C ATOM 270 CZ TYR A 20 -4.514 -8.602 -13.083 1.00 2.14 C ATOM 271 OH TYR A 20 -4.185 -9.288 -14.236 1.00 61.42 O ATOM 0 H TYR A 20 -5.790 -4.770 -7.861 1.00 24.35 H new ATOM 0 HA TYR A 20 -3.801 -6.799 -8.355 1.00 62.41 H new ATOM 0 HB2 TYR A 20 -6.156 -7.095 -8.920 1.00 2.11 H new ATOM 0 HB3 TYR A 20 -6.162 -5.605 -9.843 1.00 2.11 H new ATOM 0 HD1 TYR A 20 -4.948 -9.086 -9.789 1.00 40.41 H new ATOM 0 HD2 TYR A 20 -5.334 -5.522 -12.056 1.00 22.05 H new ATOM 0 HE1 TYR A 20 -4.351 -10.325 -11.828 1.00 25.22 H new ATOM 0 HE2 TYR A 20 -4.752 -6.740 -14.094 1.00 4.02 H new ATOM 0 HH TYR A 20 -4.193 -8.671 -14.997 1.00 61.42 H new ATOM 281 N ILE A 21 -3.468 -3.795 -9.554 1.00 33.44 N ATOM 282 CA ILE A 21 -2.593 -2.929 -10.370 1.00 33.11 C ATOM 283 C ILE A 21 -1.464 -2.309 -9.533 1.00 25.43 C ATOM 284 O ILE A 21 -0.765 -1.396 -9.982 1.00 24.40 O ATOM 285 CB ILE A 21 -3.384 -1.798 -11.090 1.00 34.13 C ATOM 286 CG1 ILE A 21 -4.061 -0.855 -10.079 1.00 75.51 C ATOM 287 CG2 ILE A 21 -4.413 -2.400 -12.040 1.00 44.34 C ATOM 288 CD1 ILE A 21 -4.799 0.308 -10.718 1.00 2.14 C ATOM 0 H ILE A 21 -4.144 -3.294 -8.977 1.00 33.44 H new ATOM 0 HA ILE A 21 -2.156 -3.579 -11.128 1.00 33.11 H new ATOM 0 HB ILE A 21 -2.676 -1.204 -11.669 1.00 34.13 H new ATOM 0 HG12 ILE A 21 -4.763 -1.430 -9.475 1.00 75.51 H new ATOM 0 HG13 ILE A 21 -3.304 -0.463 -9.400 1.00 75.51 H new ATOM 0 HG21 ILE A 21 -4.960 -1.600 -12.538 1.00 44.34 H new ATOM 0 HG22 ILE A 21 -3.905 -3.011 -12.786 1.00 44.34 H new ATOM 0 HG23 ILE A 21 -5.110 -3.020 -11.476 1.00 44.34 H new ATOM 0 HD11 ILE A 21 -5.248 0.925 -9.940 1.00 2.14 H new ATOM 0 HD12 ILE A 21 -4.099 0.908 -11.299 1.00 2.14 H new ATOM 0 HD13 ILE A 21 -5.581 -0.074 -11.375 1.00 2.14 H new ATOM 300 N VAL A 22 -1.276 -2.820 -8.340 1.00 33.12 N ATOM 301 CA VAL A 22 -0.239 -2.322 -7.465 1.00 51.20 C ATOM 302 C VAL A 22 1.021 -3.204 -7.508 1.00 50.44 C ATOM 303 O VAL A 22 0.945 -4.442 -7.554 1.00 11.42 O ATOM 304 CB VAL A 22 -0.760 -2.068 -6.021 1.00 35.11 C ATOM 305 CG1 VAL A 22 -1.386 -3.279 -5.432 1.00 42.14 C ATOM 306 CG2 VAL A 22 0.332 -1.569 -5.130 1.00 63.31 C ATOM 0 H VAL A 22 -1.829 -3.583 -7.951 1.00 33.12 H new ATOM 0 HA VAL A 22 0.063 -1.346 -7.846 1.00 51.20 H new ATOM 0 HB VAL A 22 -1.528 -1.298 -6.098 1.00 35.11 H new ATOM 0 HG11 VAL A 22 -1.735 -3.055 -4.424 1.00 42.14 H new ATOM 0 HG12 VAL A 22 -2.231 -3.588 -6.048 1.00 42.14 H new ATOM 0 HG13 VAL A 22 -0.653 -4.084 -5.391 1.00 42.14 H new ATOM 0 HG21 VAL A 22 -0.064 -1.401 -4.128 1.00 63.31 H new ATOM 0 HG22 VAL A 22 1.131 -2.309 -5.085 1.00 63.31 H new ATOM 0 HG23 VAL A 22 0.726 -0.633 -5.526 1.00 63.31 H new ATOM 316 N ARG A 23 2.160 -2.541 -7.538 1.00 63.35 N ATOM 317 CA ARG A 23 3.465 -3.159 -7.668 1.00 3.35 C ATOM 318 C ARG A 23 3.998 -3.482 -6.259 1.00 14.04 C ATOM 319 O ARG A 23 4.352 -4.620 -5.959 1.00 73.33 O ATOM 320 CB ARG A 23 4.394 -2.127 -8.373 1.00 71.42 C ATOM 321 CG ARG A 23 5.680 -2.662 -9.038 1.00 60.24 C ATOM 322 CD ARG A 23 6.665 -3.291 -8.071 1.00 73.20 C ATOM 323 NE ARG A 23 7.925 -3.652 -8.733 1.00 33.01 N ATOM 324 CZ ARG A 23 9.010 -4.138 -8.116 1.00 32.05 C ATOM 325 NH1 ARG A 23 8.966 -4.432 -6.819 1.00 33.51 N ATOM 326 NH2 ARG A 23 10.132 -4.348 -8.804 1.00 62.43 N ATOM 0 H ARG A 23 2.204 -1.524 -7.470 1.00 63.35 H new ATOM 0 HA ARG A 23 3.421 -4.082 -8.247 1.00 3.35 H new ATOM 0 HB2 ARG A 23 3.809 -1.615 -9.137 1.00 71.42 H new ATOM 0 HB3 ARG A 23 4.683 -1.377 -7.637 1.00 71.42 H new ATOM 0 HG2 ARG A 23 5.406 -3.400 -9.791 1.00 60.24 H new ATOM 0 HG3 ARG A 23 6.174 -1.842 -9.560 1.00 60.24 H new ATOM 0 HD2 ARG A 23 6.869 -2.596 -7.256 1.00 73.20 H new ATOM 0 HD3 ARG A 23 6.220 -4.181 -7.627 1.00 73.20 H new ATOM 0 HE ARG A 23 7.978 -3.522 -9.743 1.00 33.01 H new ATOM 0 HH11 ARG A 23 8.105 -4.287 -6.292 1.00 33.51 H new ATOM 0 HH12 ARG A 23 9.794 -4.802 -6.352 1.00 33.51 H new ATOM 0 HH21 ARG A 23 10.165 -4.139 -9.802 1.00 62.43 H new ATOM 0 HH22 ARG A 23 10.957 -4.718 -8.333 1.00 62.43 H new ATOM 340 N ASN A 24 4.035 -2.455 -5.413 1.00 30.24 N ATOM 341 CA ASN A 24 4.539 -2.544 -4.026 1.00 2.31 C ATOM 342 C ASN A 24 3.631 -1.733 -3.137 1.00 34.51 C ATOM 343 O ASN A 24 2.876 -0.902 -3.628 1.00 45.21 O ATOM 344 CB ASN A 24 5.962 -1.946 -3.897 1.00 71.32 C ATOM 345 CG ASN A 24 7.044 -2.678 -4.659 1.00 63.21 C ATOM 346 OD1 ASN A 24 6.987 -3.887 -4.861 1.00 55.12 O ATOM 347 ND2 ASN A 24 8.045 -1.949 -5.089 1.00 2.22 N ATOM 0 H ASN A 24 3.714 -1.521 -5.666 1.00 30.24 H new ATOM 0 HA ASN A 24 4.565 -3.596 -3.743 1.00 2.31 H new ATOM 0 HB2 ASN A 24 5.936 -0.912 -4.240 1.00 71.32 H new ATOM 0 HB3 ASN A 24 6.235 -1.925 -2.842 1.00 71.32 H new ATOM 0 HD21 ASN A 24 8.807 -2.385 -5.609 1.00 2.22 H new ATOM 0 HD22 ASN A 24 8.062 -0.946 -4.904 1.00 2.22 H new ATOM 354 N PHE A 25 3.703 -1.929 -1.856 1.00 51.44 N ATOM 355 CA PHE A 25 2.887 -1.156 -0.943 1.00 14.43 C ATOM 356 C PHE A 25 3.690 -0.812 0.285 1.00 62.52 C ATOM 357 O PHE A 25 4.705 -1.440 0.566 1.00 64.35 O ATOM 358 CB PHE A 25 1.613 -1.924 -0.510 1.00 21.23 C ATOM 359 CG PHE A 25 1.888 -3.146 0.339 1.00 71.44 C ATOM 360 CD1 PHE A 25 2.389 -4.296 -0.226 1.00 72.41 C ATOM 361 CD2 PHE A 25 1.646 -3.125 1.704 1.00 63.00 C ATOM 362 CE1 PHE A 25 2.649 -5.409 0.540 1.00 45.21 C ATOM 363 CE2 PHE A 25 1.901 -4.236 2.481 1.00 62.01 C ATOM 364 CZ PHE A 25 2.407 -5.380 1.898 1.00 61.02 C ATOM 0 H PHE A 25 4.314 -2.614 -1.411 1.00 51.44 H new ATOM 0 HA PHE A 25 2.578 -0.251 -1.467 1.00 14.43 H new ATOM 0 HB2 PHE A 25 0.965 -1.247 0.046 1.00 21.23 H new ATOM 0 HB3 PHE A 25 1.065 -2.230 -1.401 1.00 21.23 H new ATOM 0 HD1 PHE A 25 2.581 -4.326 -1.288 1.00 72.41 H new ATOM 0 HD2 PHE A 25 1.254 -2.230 2.164 1.00 63.00 H new ATOM 0 HE1 PHE A 25 3.042 -6.303 0.079 1.00 45.21 H new ATOM 0 HE2 PHE A 25 1.705 -4.211 3.543 1.00 62.01 H new ATOM 0 HZ PHE A 25 2.613 -6.250 2.503 1.00 61.02 H new ATOM 374 N HIS A 26 3.252 0.178 0.997 1.00 53.31 N ATOM 375 CA HIS A 26 3.840 0.531 2.266 1.00 30.41 C ATOM 376 C HIS A 26 2.721 0.793 3.218 1.00 0.00 C ATOM 377 O HIS A 26 1.808 1.558 2.909 1.00 44.52 O ATOM 378 CB HIS A 26 4.790 1.751 2.184 1.00 53.23 C ATOM 379 CG HIS A 26 5.981 1.551 1.297 1.00 21.11 C ATOM 380 ND1 HIS A 26 6.287 2.379 0.242 1.00 52.33 N ATOM 381 CD2 HIS A 26 6.963 0.623 1.336 1.00 1.01 C ATOM 382 CE1 HIS A 26 7.392 1.967 -0.325 1.00 23.12 C ATOM 383 NE2 HIS A 26 7.823 0.902 0.319 1.00 74.45 N ATOM 0 H HIS A 26 2.471 0.773 0.719 1.00 53.31 H new ATOM 0 HA HIS A 26 4.465 -0.295 2.605 1.00 30.41 H new ATOM 0 HB2 HIS A 26 4.226 2.612 1.825 1.00 53.23 H new ATOM 0 HB3 HIS A 26 5.137 1.994 3.188 1.00 53.23 H new ATOM 0 HD1 HIS A 26 5.739 3.187 -0.052 1.00 52.33 H new ATOM 0 HD2 HIS A 26 7.049 -0.189 2.043 1.00 1.01 H new ATOM 0 HE1 HIS A 26 7.871 2.424 -1.179 1.00 23.12 H new ATOM 392 N TYR A 27 2.753 0.144 4.336 1.00 52.01 N ATOM 393 CA TYR A 27 1.716 0.263 5.306 1.00 54.05 C ATOM 394 C TYR A 27 2.100 1.357 6.291 1.00 43.22 C ATOM 395 O TYR A 27 3.172 1.300 6.899 1.00 14.22 O ATOM 396 CB TYR A 27 1.558 -1.084 6.013 1.00 23.11 C ATOM 397 CG TYR A 27 0.243 -1.238 6.695 1.00 20.12 C ATOM 398 CD1 TYR A 27 -0.899 -1.245 5.942 1.00 1.23 C ATOM 399 CD2 TYR A 27 0.134 -1.386 8.060 1.00 75.33 C ATOM 400 CE1 TYR A 27 -2.128 -1.391 6.503 1.00 5.31 C ATOM 401 CE2 TYR A 27 -1.101 -1.535 8.655 1.00 24.32 C ATOM 402 CZ TYR A 27 -2.234 -1.537 7.868 1.00 40.42 C ATOM 403 OH TYR A 27 -3.470 -1.692 8.445 1.00 3.53 O ATOM 0 H TYR A 27 3.507 -0.489 4.603 1.00 52.01 H new ATOM 0 HA TYR A 27 0.766 0.528 4.841 1.00 54.05 H new ATOM 0 HB2 TYR A 27 1.678 -1.886 5.284 1.00 23.11 H new ATOM 0 HB3 TYR A 27 2.356 -1.198 6.747 1.00 23.11 H new ATOM 0 HD1 TYR A 27 -0.822 -1.131 4.871 1.00 1.23 H new ATOM 0 HD2 TYR A 27 1.025 -1.385 8.671 1.00 75.33 H new ATOM 0 HE1 TYR A 27 -3.013 -1.393 5.884 1.00 5.31 H new ATOM 0 HE2 TYR A 27 -1.180 -1.649 9.726 1.00 24.32 H new ATOM 0 HH TYR A 27 -3.369 -1.783 9.415 1.00 3.53 H new ATOM 413 N LEU A 28 1.261 2.355 6.419 1.00 41.15 N ATOM 414 CA LEU A 28 1.529 3.495 7.287 1.00 72.40 C ATOM 415 C LEU A 28 0.527 3.586 8.412 1.00 23.33 C ATOM 416 O LEU A 28 -0.681 3.590 8.182 1.00 54.10 O ATOM 417 CB LEU A 28 1.507 4.827 6.492 1.00 64.01 C ATOM 418 CG LEU A 28 2.678 5.148 5.545 1.00 4.24 C ATOM 419 CD1 LEU A 28 3.971 5.317 6.306 1.00 40.45 C ATOM 420 CD2 LEU A 28 2.837 4.120 4.448 1.00 54.54 C ATOM 0 H LEU A 28 0.369 2.408 5.927 1.00 41.15 H new ATOM 0 HA LEU A 28 2.523 3.337 7.705 1.00 72.40 H new ATOM 0 HB2 LEU A 28 0.591 4.843 5.901 1.00 64.01 H new ATOM 0 HB3 LEU A 28 1.435 5.640 7.214 1.00 64.01 H new ATOM 0 HG LEU A 28 2.433 6.095 5.065 1.00 4.24 H new ATOM 0 HD11 LEU A 28 4.777 5.543 5.608 1.00 40.45 H new ATOM 0 HD12 LEU A 28 3.869 6.135 7.019 1.00 40.45 H new ATOM 0 HD13 LEU A 28 4.202 4.396 6.841 1.00 40.45 H new ATOM 0 HD21 LEU A 28 3.677 4.396 3.810 1.00 54.54 H new ATOM 0 HD22 LEU A 28 3.023 3.141 4.891 1.00 54.54 H new ATOM 0 HD23 LEU A 28 1.926 4.081 3.851 1.00 54.54 H new ATOM 432 N LEU A 29 1.023 3.645 9.609 1.00 4.24 N ATOM 433 CA LEU A 29 0.212 3.839 10.776 1.00 24.13 C ATOM 434 C LEU A 29 0.801 4.966 11.573 1.00 21.42 C ATOM 435 O LEU A 29 1.906 5.438 11.271 1.00 45.13 O ATOM 436 CB LEU A 29 0.181 2.577 11.643 1.00 24.15 C ATOM 437 CG LEU A 29 -0.443 1.336 11.028 1.00 2.35 C ATOM 438 CD1 LEU A 29 -0.343 0.171 11.994 1.00 64.03 C ATOM 439 CD2 LEU A 29 -1.899 1.585 10.647 1.00 20.14 C ATOM 0 H LEU A 29 2.020 3.558 9.808 1.00 4.24 H new ATOM 0 HA LEU A 29 -0.809 4.066 10.467 1.00 24.13 H new ATOM 0 HB2 LEU A 29 1.205 2.336 11.928 1.00 24.15 H new ATOM 0 HB3 LEU A 29 -0.359 2.809 12.561 1.00 24.15 H new ATOM 0 HG LEU A 29 0.106 1.092 10.118 1.00 2.35 H new ATOM 0 HD11 LEU A 29 -0.793 -0.714 11.544 1.00 64.03 H new ATOM 0 HD12 LEU A 29 0.705 -0.028 12.217 1.00 64.03 H new ATOM 0 HD13 LEU A 29 -0.869 0.417 12.916 1.00 64.03 H new ATOM 0 HD21 LEU A 29 -2.320 0.680 10.209 1.00 20.14 H new ATOM 0 HD22 LEU A 29 -2.467 1.856 11.537 1.00 20.14 H new ATOM 0 HD23 LEU A 29 -1.952 2.397 9.922 1.00 20.14 H new ATOM 451 N ILE A 30 0.110 5.383 12.604 1.00 41.42 N ATOM 452 CA ILE A 30 0.621 6.433 13.468 1.00 33.34 C ATOM 453 C ILE A 30 1.728 5.827 14.339 1.00 14.33 C ATOM 454 O ILE A 30 2.575 6.531 14.910 1.00 23.24 O ATOM 455 CB ILE A 30 -0.489 7.048 14.356 1.00 41.43 C ATOM 456 CG1 ILE A 30 -1.700 7.441 13.486 1.00 33.12 C ATOM 457 CG2 ILE A 30 0.059 8.278 15.089 1.00 65.31 C ATOM 458 CD1 ILE A 30 -2.854 8.058 14.255 1.00 61.40 C ATOM 0 H ILE A 30 -0.804 5.018 12.870 1.00 41.42 H new ATOM 0 HA ILE A 30 1.011 7.244 12.853 1.00 33.34 H new ATOM 0 HB ILE A 30 -0.811 6.311 15.092 1.00 41.43 H new ATOM 0 HG12 ILE A 30 -1.370 8.146 12.723 1.00 33.12 H new ATOM 0 HG13 ILE A 30 -2.060 6.554 12.965 1.00 33.12 H new ATOM 0 HG21 ILE A 30 -0.724 8.709 15.713 1.00 65.31 H new ATOM 0 HG22 ILE A 30 0.901 7.983 15.715 1.00 65.31 H new ATOM 0 HG23 ILE A 30 0.390 9.018 14.361 1.00 65.31 H new ATOM 0 HD11 ILE A 30 -3.661 8.303 13.565 1.00 61.40 H new ATOM 0 HD12 ILE A 30 -3.216 7.349 14.999 1.00 61.40 H new ATOM 0 HD13 ILE A 30 -2.515 8.966 14.754 1.00 61.40 H new ATOM 470 N LYS A 31 1.721 4.496 14.411 1.00 23.11 N ATOM 471 CA LYS A 31 2.766 3.748 15.085 1.00 60.04 C ATOM 472 C LYS A 31 4.105 4.008 14.394 1.00 72.42 C ATOM 473 O LYS A 31 5.151 4.025 15.037 1.00 11.14 O ATOM 474 CB LYS A 31 2.462 2.248 15.071 1.00 50.24 C ATOM 475 CG LYS A 31 1.176 1.850 15.775 1.00 31.24 C ATOM 476 CD LYS A 31 0.990 0.338 15.748 1.00 53.43 C ATOM 477 CE LYS A 31 -0.283 -0.085 16.455 1.00 22.05 C ATOM 478 NZ LYS A 31 -0.436 -1.553 16.474 1.00 4.32 N ATOM 0 H LYS A 31 0.990 3.913 14.003 1.00 23.11 H new ATOM 0 HA LYS A 31 2.814 4.078 16.123 1.00 60.04 H new ATOM 0 HB2 LYS A 31 2.411 1.912 14.035 1.00 50.24 H new ATOM 0 HB3 LYS A 31 3.293 1.719 15.537 1.00 50.24 H new ATOM 0 HG2 LYS A 31 1.198 2.200 16.807 1.00 31.24 H new ATOM 0 HG3 LYS A 31 0.327 2.334 15.292 1.00 31.24 H new ATOM 0 HD2 LYS A 31 0.963 -0.007 14.714 1.00 53.43 H new ATOM 0 HD3 LYS A 31 1.846 -0.142 16.222 1.00 53.43 H new ATOM 0 HE2 LYS A 31 -0.274 0.293 17.477 1.00 22.05 H new ATOM 0 HE3 LYS A 31 -1.142 0.364 15.957 1.00 22.05 H new ATOM 0 HZ1 LYS A 31 -1.318 -1.804 16.966 1.00 4.32 H new ATOM 0 HZ2 LYS A 31 -0.470 -1.911 15.498 1.00 4.32 H new ATOM 0 HZ3 LYS A 31 0.371 -1.980 16.972 1.00 4.32 H new ATOM 492 N ASP A 32 4.053 4.215 13.074 1.00 31.45 N ATOM 493 CA ASP A 32 5.246 4.553 12.289 1.00 2.13 C ATOM 494 C ASP A 32 5.681 5.961 12.612 1.00 53.35 C ATOM 495 O ASP A 32 6.876 6.256 12.705 1.00 0.10 O ATOM 496 CB ASP A 32 4.975 4.446 10.778 1.00 73.42 C ATOM 497 CG ASP A 32 4.613 3.059 10.336 1.00 22.32 C ATOM 498 OD1 ASP A 32 3.444 2.666 10.490 1.00 43.31 O ATOM 499 OD2 ASP A 32 5.498 2.329 9.846 1.00 31.55 O ATOM 0 H ASP A 32 3.195 4.154 12.525 1.00 31.45 H new ATOM 0 HA ASP A 32 6.031 3.843 12.550 1.00 2.13 H new ATOM 0 HB2 ASP A 32 4.167 5.127 10.512 1.00 73.42 H new ATOM 0 HB3 ASP A 32 5.860 4.774 10.233 1.00 73.42 H new ATOM 504 N GLY A 33 4.705 6.833 12.779 1.00 21.12 N ATOM 505 CA GLY A 33 4.985 8.194 13.142 1.00 1.33 C ATOM 506 C GLY A 33 3.964 9.155 12.618 1.00 3.22 C ATOM 507 O GLY A 33 3.421 9.958 13.372 1.00 44.52 O ATOM 0 H GLY A 33 3.715 6.616 12.667 1.00 21.12 H new ATOM 0 HA2 GLY A 33 5.029 8.274 14.228 1.00 1.33 H new ATOM 0 HA3 GLY A 33 5.968 8.472 12.762 1.00 1.33 H new ATOM 511 N CYS A 34 3.688 9.069 11.338 1.00 23.23 N ATOM 512 CA CYS A 34 2.759 9.977 10.695 1.00 1.45 C ATOM 513 C CYS A 34 1.346 9.750 11.197 1.00 32.44 C ATOM 514 O CYS A 34 0.874 8.620 11.256 1.00 34.21 O ATOM 515 CB CYS A 34 2.840 9.838 9.171 1.00 44.41 C ATOM 516 SG CYS A 34 4.485 10.275 8.474 1.00 0.03 S ATOM 0 H CYS A 34 4.096 8.373 10.714 1.00 23.23 H new ATOM 0 HA CYS A 34 3.039 10.998 10.954 1.00 1.45 H new ATOM 0 HB2 CYS A 34 2.600 8.811 8.896 1.00 44.41 H new ATOM 0 HB3 CYS A 34 2.082 10.475 8.716 1.00 44.41 H new ATOM 521 N ARG A 35 0.668 10.832 11.540 1.00 25.33 N ATOM 522 CA ARG A 35 -0.669 10.773 12.132 1.00 43.20 C ATOM 523 C ARG A 35 -1.775 10.565 11.094 1.00 22.22 C ATOM 524 O ARG A 35 -2.953 10.842 11.343 1.00 25.11 O ATOM 525 CB ARG A 35 -0.923 12.002 13.005 1.00 0.32 C ATOM 526 CG ARG A 35 0.012 12.060 14.200 1.00 25.04 C ATOM 527 CD ARG A 35 -0.279 13.229 15.116 1.00 70.14 C ATOM 528 NE ARG A 35 0.596 13.205 16.295 1.00 61.15 N ATOM 529 CZ ARG A 35 0.321 13.777 17.476 1.00 61.42 C ATOM 530 NH1 ARG A 35 -0.789 14.482 17.641 1.00 62.04 N ATOM 531 NH2 ARG A 35 1.171 13.652 18.484 1.00 51.13 N ATOM 0 H ARG A 35 1.024 11.780 11.418 1.00 25.33 H new ATOM 0 HA ARG A 35 -0.700 9.890 12.770 1.00 43.20 H new ATOM 0 HB2 ARG A 35 -0.799 12.904 12.405 1.00 0.32 H new ATOM 0 HB3 ARG A 35 -1.956 11.991 13.354 1.00 0.32 H new ATOM 0 HG2 ARG A 35 -0.071 11.132 14.766 1.00 25.04 H new ATOM 0 HG3 ARG A 35 1.041 12.128 13.847 1.00 25.04 H new ATOM 0 HD2 ARG A 35 -0.139 14.164 14.574 1.00 70.14 H new ATOM 0 HD3 ARG A 35 -1.322 13.197 15.432 1.00 70.14 H new ATOM 0 HE ARG A 35 1.485 12.713 16.208 1.00 61.15 H new ATOM 0 HH11 ARG A 35 -1.443 14.593 16.866 1.00 62.04 H new ATOM 0 HH12 ARG A 35 -0.990 14.913 18.543 1.00 62.04 H new ATOM 0 HH21 ARG A 35 2.033 13.121 18.361 1.00 51.13 H new ATOM 0 HH22 ARG A 35 0.963 14.087 19.383 1.00 51.13 H new ATOM 545 N VAL A 36 -1.398 10.025 9.976 1.00 74.34 N ATOM 546 CA VAL A 36 -2.310 9.688 8.923 1.00 35.23 C ATOM 547 C VAL A 36 -2.106 8.202 8.539 1.00 2.35 C ATOM 548 O VAL A 36 -1.177 7.846 7.804 1.00 21.24 O ATOM 549 CB VAL A 36 -2.179 10.658 7.693 1.00 61.42 C ATOM 550 CG1 VAL A 36 -0.752 10.723 7.159 1.00 14.44 C ATOM 551 CG2 VAL A 36 -3.156 10.280 6.588 1.00 23.32 C ATOM 0 H VAL A 36 -0.426 9.801 9.764 1.00 74.34 H new ATOM 0 HA VAL A 36 -3.332 9.817 9.278 1.00 35.23 H new ATOM 0 HB VAL A 36 -2.435 11.656 8.049 1.00 61.42 H new ATOM 0 HG11 VAL A 36 -0.712 11.406 6.310 1.00 14.44 H new ATOM 0 HG12 VAL A 36 -0.086 11.081 7.944 1.00 14.44 H new ATOM 0 HG13 VAL A 36 -0.437 9.729 6.841 1.00 14.44 H new ATOM 0 HG21 VAL A 36 -3.042 10.968 5.751 1.00 23.32 H new ATOM 0 HG22 VAL A 36 -2.950 9.263 6.253 1.00 23.32 H new ATOM 0 HG23 VAL A 36 -4.176 10.337 6.969 1.00 23.32 H new ATOM 561 N PRO A 37 -2.926 7.307 9.105 1.00 43.51 N ATOM 562 CA PRO A 37 -2.799 5.891 8.855 1.00 24.04 C ATOM 563 C PRO A 37 -3.538 5.455 7.587 1.00 74.04 C ATOM 564 O PRO A 37 -4.742 5.748 7.396 1.00 1.23 O ATOM 565 CB PRO A 37 -3.411 5.269 10.111 1.00 75.33 C ATOM 566 CG PRO A 37 -4.458 6.245 10.552 1.00 24.32 C ATOM 567 CD PRO A 37 -4.035 7.607 10.035 1.00 63.31 C ATOM 0 HA PRO A 37 -1.768 5.584 8.678 1.00 24.04 H new ATOM 0 HB2 PRO A 37 -3.846 4.293 9.897 1.00 75.33 H new ATOM 0 HB3 PRO A 37 -2.658 5.120 10.885 1.00 75.33 H new ATOM 0 HG2 PRO A 37 -5.435 5.968 10.157 1.00 24.32 H new ATOM 0 HG3 PRO A 37 -4.545 6.254 11.639 1.00 24.32 H new ATOM 0 HD2 PRO A 37 -4.856 8.114 9.527 1.00 63.31 H new ATOM 0 HD3 PRO A 37 -3.711 8.259 10.846 1.00 63.31 H new ATOM 575 N ALA A 38 -2.827 4.734 6.747 1.00 43.43 N ATOM 576 CA ALA A 38 -3.321 4.255 5.480 1.00 44.52 C ATOM 577 C ALA A 38 -2.275 3.364 4.859 1.00 34.53 C ATOM 578 O ALA A 38 -1.138 3.340 5.308 1.00 64.10 O ATOM 579 CB ALA A 38 -3.622 5.421 4.536 1.00 74.33 C ATOM 0 H ALA A 38 -1.863 4.459 6.935 1.00 43.43 H new ATOM 0 HA ALA A 38 -4.245 3.701 5.645 1.00 44.52 H new ATOM 0 HB1 ALA A 38 -3.993 5.034 3.587 1.00 74.33 H new ATOM 0 HB2 ALA A 38 -4.377 6.067 4.985 1.00 74.33 H new ATOM 0 HB3 ALA A 38 -2.711 5.994 4.363 1.00 74.33 H new ATOM 585 N VAL A 39 -2.638 2.631 3.860 1.00 44.32 N ATOM 586 CA VAL A 39 -1.664 1.859 3.148 1.00 53.51 C ATOM 587 C VAL A 39 -1.476 2.499 1.797 1.00 31.43 C ATOM 588 O VAL A 39 -2.458 2.857 1.129 1.00 14.22 O ATOM 589 CB VAL A 39 -2.048 0.347 3.021 1.00 41.23 C ATOM 590 CG1 VAL A 39 -3.318 0.141 2.246 1.00 12.50 C ATOM 591 CG2 VAL A 39 -0.921 -0.466 2.409 1.00 32.44 C ATOM 0 H VAL A 39 -3.595 2.547 3.516 1.00 44.32 H new ATOM 0 HA VAL A 39 -0.730 1.862 3.709 1.00 53.51 H new ATOM 0 HB VAL A 39 -2.220 -0.009 4.037 1.00 41.23 H new ATOM 0 HG11 VAL A 39 -3.539 -0.925 2.187 1.00 12.50 H new ATOM 0 HG12 VAL A 39 -4.138 0.655 2.748 1.00 12.50 H new ATOM 0 HG13 VAL A 39 -3.200 0.543 1.240 1.00 12.50 H new ATOM 0 HG21 VAL A 39 -1.224 -1.511 2.337 1.00 32.44 H new ATOM 0 HG22 VAL A 39 -0.696 -0.084 1.413 1.00 32.44 H new ATOM 0 HG23 VAL A 39 -0.034 -0.388 3.037 1.00 32.44 H new ATOM 601 N VAL A 40 -0.256 2.721 1.414 1.00 42.23 N ATOM 602 CA VAL A 40 -0.020 3.328 0.172 1.00 22.11 C ATOM 603 C VAL A 40 0.258 2.265 -0.867 1.00 12.32 C ATOM 604 O VAL A 40 1.079 1.355 -0.659 1.00 54.23 O ATOM 605 CB VAL A 40 1.123 4.379 0.217 1.00 51.53 C ATOM 606 CG1 VAL A 40 0.929 5.365 1.340 1.00 71.40 C ATOM 607 CG2 VAL A 40 2.499 3.766 0.244 1.00 43.35 C ATOM 0 H VAL A 40 0.578 2.487 1.952 1.00 42.23 H new ATOM 0 HA VAL A 40 -0.920 3.878 -0.101 1.00 22.11 H new ATOM 0 HB VAL A 40 1.061 4.928 -0.722 1.00 51.53 H new ATOM 0 HG11 VAL A 40 1.748 6.084 1.339 1.00 71.40 H new ATOM 0 HG12 VAL A 40 -0.016 5.891 1.203 1.00 71.40 H new ATOM 0 HG13 VAL A 40 0.914 4.834 2.292 1.00 71.40 H new ATOM 0 HG21 VAL A 40 3.249 4.556 0.275 1.00 43.35 H new ATOM 0 HG22 VAL A 40 2.599 3.136 1.128 1.00 43.35 H new ATOM 0 HG23 VAL A 40 2.646 3.162 -0.651 1.00 43.35 H new ATOM 617 N PHE A 41 -0.447 2.336 -1.933 1.00 54.21 N ATOM 618 CA PHE A 41 -0.248 1.434 -3.009 1.00 13.44 C ATOM 619 C PHE A 41 0.582 2.067 -4.091 1.00 52.21 C ATOM 620 O PHE A 41 0.225 3.116 -4.624 1.00 52.32 O ATOM 621 CB PHE A 41 -1.570 0.915 -3.572 1.00 71.01 C ATOM 622 CG PHE A 41 -2.313 -0.015 -2.654 1.00 60.14 C ATOM 623 CD1 PHE A 41 -1.675 -1.118 -2.103 1.00 40.03 C ATOM 624 CD2 PHE A 41 -3.649 0.186 -2.369 1.00 14.44 C ATOM 625 CE1 PHE A 41 -2.348 -1.996 -1.292 1.00 73.53 C ATOM 626 CE2 PHE A 41 -4.333 -0.690 -1.548 1.00 21.13 C ATOM 627 CZ PHE A 41 -3.673 -1.786 -1.010 1.00 71.04 C ATOM 0 H PHE A 41 -1.183 3.025 -2.087 1.00 54.21 H new ATOM 0 HA PHE A 41 0.295 0.575 -2.615 1.00 13.44 H new ATOM 0 HB2 PHE A 41 -2.211 1.766 -3.804 1.00 71.01 H new ATOM 0 HB3 PHE A 41 -1.373 0.398 -4.511 1.00 71.01 H new ATOM 0 HD1 PHE A 41 -0.630 -1.288 -2.317 1.00 40.03 H new ATOM 0 HD2 PHE A 41 -4.164 1.036 -2.792 1.00 14.44 H new ATOM 0 HE1 PHE A 41 -1.835 -2.851 -0.877 1.00 73.53 H new ATOM 0 HE2 PHE A 41 -5.377 -0.523 -1.326 1.00 21.13 H new ATOM 0 HZ PHE A 41 -4.204 -2.474 -0.369 1.00 71.04 H new ATOM 637 N THR A 42 1.697 1.449 -4.394 1.00 53.24 N ATOM 638 CA THR A 42 2.544 1.887 -5.463 1.00 32.51 C ATOM 639 C THR A 42 2.024 1.253 -6.731 1.00 2.11 C ATOM 640 O THR A 42 2.284 0.082 -6.989 1.00 3.34 O ATOM 641 CB THR A 42 4.013 1.434 -5.245 1.00 62.00 C ATOM 642 OG1 THR A 42 4.505 1.928 -3.986 1.00 74.33 O ATOM 643 CG2 THR A 42 4.916 1.907 -6.389 1.00 14.31 C ATOM 0 H THR A 42 2.039 0.625 -3.900 1.00 53.24 H new ATOM 0 HA THR A 42 2.533 2.976 -5.513 1.00 32.51 H new ATOM 0 HB THR A 42 4.030 0.344 -5.231 1.00 62.00 H new ATOM 0 HG1 THR A 42 5.431 1.635 -3.859 1.00 74.33 H new ATOM 0 HG21 THR A 42 5.938 1.574 -6.207 1.00 14.31 H new ATOM 0 HG22 THR A 42 4.560 1.488 -7.330 1.00 14.31 H new ATOM 0 HG23 THR A 42 4.893 2.995 -6.444 1.00 14.31 H new ATOM 651 N THR A 43 1.258 1.984 -7.473 1.00 63.35 N ATOM 652 CA THR A 43 0.662 1.466 -8.678 1.00 23.41 C ATOM 653 C THR A 43 1.716 1.247 -9.761 1.00 61.31 C ATOM 654 O THR A 43 2.869 1.682 -9.602 1.00 15.23 O ATOM 655 CB THR A 43 -0.435 2.416 -9.176 1.00 13.31 C ATOM 656 OG1 THR A 43 0.108 3.752 -9.315 1.00 2.21 O ATOM 657 CG2 THR A 43 -1.600 2.436 -8.194 1.00 51.52 C ATOM 0 H THR A 43 1.023 2.955 -7.269 1.00 63.35 H new ATOM 0 HA THR A 43 0.212 0.500 -8.450 1.00 23.41 H new ATOM 0 HB THR A 43 -0.795 2.066 -10.143 1.00 13.31 H new ATOM 0 HG1 THR A 43 0.315 4.115 -8.428 1.00 2.21 H new ATOM 0 HG21 THR A 43 -2.372 3.114 -8.559 1.00 51.52 H new ATOM 0 HG22 THR A 43 -2.014 1.432 -8.100 1.00 51.52 H new ATOM 0 HG23 THR A 43 -1.249 2.777 -7.220 1.00 51.52 H new ATOM 665 N LEU A 44 1.337 0.577 -10.850 1.00 15.51 N ATOM 666 CA LEU A 44 2.225 0.342 -11.972 1.00 0.42 C ATOM 667 C LEU A 44 2.682 1.676 -12.561 1.00 62.41 C ATOM 668 O LEU A 44 3.760 1.782 -13.147 1.00 50.20 O ATOM 669 CB LEU A 44 1.505 -0.484 -13.028 1.00 31.23 C ATOM 670 CG LEU A 44 1.032 -1.881 -12.600 1.00 31.24 C ATOM 671 CD1 LEU A 44 0.314 -2.577 -13.743 1.00 33.01 C ATOM 672 CD2 LEU A 44 2.205 -2.726 -12.112 1.00 62.40 C ATOM 0 H LEU A 44 0.403 0.185 -10.972 1.00 15.51 H new ATOM 0 HA LEU A 44 3.103 -0.207 -11.631 1.00 0.42 H new ATOM 0 HB2 LEU A 44 0.637 0.080 -13.369 1.00 31.23 H new ATOM 0 HB3 LEU A 44 2.169 -0.596 -13.885 1.00 31.23 H new ATOM 0 HG LEU A 44 0.331 -1.762 -11.774 1.00 31.24 H new ATOM 0 HD11 LEU A 44 -0.013 -3.565 -13.419 1.00 33.01 H new ATOM 0 HD12 LEU A 44 -0.553 -1.987 -14.041 1.00 33.01 H new ATOM 0 HD13 LEU A 44 0.992 -2.679 -14.590 1.00 33.01 H new ATOM 0 HD21 LEU A 44 1.845 -3.711 -11.814 1.00 62.40 H new ATOM 0 HD22 LEU A 44 2.935 -2.834 -12.915 1.00 62.40 H new ATOM 0 HD23 LEU A 44 2.674 -2.238 -11.258 1.00 62.40 H new ATOM 684 N ARG A 45 1.842 2.679 -12.379 1.00 32.01 N ATOM 685 CA ARG A 45 2.108 4.053 -12.765 1.00 63.40 C ATOM 686 C ARG A 45 3.339 4.605 -12.007 1.00 1.14 C ATOM 687 O ARG A 45 4.063 5.466 -12.516 1.00 44.22 O ATOM 688 CB ARG A 45 0.861 4.900 -12.442 1.00 44.10 C ATOM 689 CG ARG A 45 0.970 6.376 -12.787 1.00 55.52 C ATOM 690 CD ARG A 45 1.186 6.596 -14.272 1.00 74.11 C ATOM 691 NE ARG A 45 1.274 8.016 -14.597 1.00 22.54 N ATOM 692 CZ ARG A 45 1.387 8.513 -15.827 1.00 62.13 C ATOM 693 NH1 ARG A 45 1.450 7.698 -16.871 1.00 31.03 N ATOM 694 NH2 ARG A 45 1.456 9.825 -16.008 1.00 3.23 N ATOM 0 H ARG A 45 0.927 2.556 -11.945 1.00 32.01 H new ATOM 0 HA ARG A 45 2.325 4.098 -13.832 1.00 63.40 H new ATOM 0 HB2 ARG A 45 0.009 4.481 -12.977 1.00 44.10 H new ATOM 0 HB3 ARG A 45 0.645 4.808 -11.378 1.00 44.10 H new ATOM 0 HG2 ARG A 45 0.062 6.890 -12.472 1.00 55.52 H new ATOM 0 HG3 ARG A 45 1.796 6.819 -12.231 1.00 55.52 H new ATOM 0 HD2 ARG A 45 2.101 6.093 -14.586 1.00 74.11 H new ATOM 0 HD3 ARG A 45 0.366 6.144 -14.830 1.00 74.11 H new ATOM 0 HE ARG A 45 1.247 8.679 -13.822 1.00 22.54 H new ATOM 0 HH11 ARG A 45 1.412 6.688 -16.733 1.00 31.03 H new ATOM 0 HH12 ARG A 45 1.537 8.081 -17.812 1.00 31.03 H new ATOM 0 HH21 ARG A 45 1.423 10.453 -15.205 1.00 3.23 H new ATOM 0 HH22 ARG A 45 1.543 10.206 -16.950 1.00 3.23 H new ATOM 708 N GLY A 46 3.573 4.084 -10.804 1.00 51.41 N ATOM 709 CA GLY A 46 4.683 4.536 -9.977 1.00 75.45 C ATOM 710 C GLY A 46 4.251 5.594 -8.984 1.00 23.33 C ATOM 711 O GLY A 46 5.074 6.216 -8.314 1.00 22.21 O ATOM 0 H GLY A 46 3.006 3.348 -10.383 1.00 51.41 H new ATOM 0 HA2 GLY A 46 5.107 3.686 -9.441 1.00 75.45 H new ATOM 0 HA3 GLY A 46 5.471 4.936 -10.614 1.00 75.45 H new ATOM 715 N ARG A 47 2.964 5.791 -8.890 1.00 33.53 N ATOM 716 CA ARG A 47 2.400 6.782 -8.023 1.00 62.51 C ATOM 717 C ARG A 47 1.839 6.040 -6.816 1.00 74.11 C ATOM 718 O ARG A 47 1.202 4.984 -6.975 1.00 63.44 O ATOM 719 CB ARG A 47 1.273 7.456 -8.803 1.00 52.33 C ATOM 720 CG ARG A 47 0.838 8.858 -8.379 1.00 20.15 C ATOM 721 CD ARG A 47 0.146 8.933 -7.025 1.00 13.52 C ATOM 722 NE ARG A 47 -0.464 10.255 -6.821 1.00 44.54 N ATOM 723 CZ ARG A 47 -1.324 10.581 -5.843 1.00 15.51 C ATOM 724 NH1 ARG A 47 -1.532 9.765 -4.821 1.00 14.34 N ATOM 725 NH2 ARG A 47 -1.937 11.758 -5.864 1.00 73.32 N ATOM 0 H ARG A 47 2.272 5.261 -9.420 1.00 33.53 H new ATOM 0 HA ARG A 47 3.122 7.530 -7.695 1.00 62.51 H new ATOM 0 HB2 ARG A 47 1.575 7.503 -9.849 1.00 52.33 H new ATOM 0 HB3 ARG A 47 0.399 6.807 -8.752 1.00 52.33 H new ATOM 0 HG2 ARG A 47 1.716 9.504 -8.358 1.00 20.15 H new ATOM 0 HG3 ARG A 47 0.165 9.259 -9.137 1.00 20.15 H new ATOM 0 HD2 ARG A 47 -0.620 8.160 -6.960 1.00 13.52 H new ATOM 0 HD3 ARG A 47 0.867 8.734 -6.232 1.00 13.52 H new ATOM 0 HE ARG A 47 -0.211 10.990 -7.481 1.00 44.54 H new ATOM 0 HH11 ARG A 47 -1.036 8.875 -4.770 1.00 14.34 H new ATOM 0 HH12 ARG A 47 -2.188 10.026 -4.085 1.00 14.34 H new ATOM 0 HH21 ARG A 47 -1.755 12.415 -6.623 1.00 73.32 H new ATOM 0 HH22 ARG A 47 -2.590 12.006 -5.121 1.00 73.32 H new ATOM 739 N GLN A 48 2.077 6.556 -5.641 1.00 21.11 N ATOM 740 CA GLN A 48 1.563 5.935 -4.428 1.00 61.34 C ATOM 741 C GLN A 48 0.227 6.523 -4.063 1.00 43.13 C ATOM 742 O GLN A 48 0.066 7.735 -4.040 1.00 32.03 O ATOM 743 CB GLN A 48 2.534 6.035 -3.240 1.00 71.22 C ATOM 744 CG GLN A 48 3.797 5.196 -3.385 1.00 51.22 C ATOM 745 CD GLN A 48 4.669 5.190 -2.128 1.00 24.34 C ATOM 746 OE1 GLN A 48 5.346 4.201 -1.837 1.00 54.12 O ATOM 747 NE2 GLN A 48 4.670 6.274 -1.385 1.00 70.42 N ATOM 0 H GLN A 48 2.622 7.404 -5.487 1.00 21.11 H new ATOM 0 HA GLN A 48 1.447 4.874 -4.647 1.00 61.34 H new ATOM 0 HB2 GLN A 48 2.819 7.079 -3.107 1.00 71.22 H new ATOM 0 HB3 GLN A 48 2.012 5.729 -2.333 1.00 71.22 H new ATOM 0 HG2 GLN A 48 3.518 4.171 -3.629 1.00 51.22 H new ATOM 0 HG3 GLN A 48 4.382 5.575 -4.223 1.00 51.22 H new ATOM 0 HE21 GLN A 48 4.099 7.076 -1.652 1.00 70.42 H new ATOM 0 HE22 GLN A 48 5.242 6.313 -0.541 1.00 70.42 H new ATOM 756 N LEU A 49 -0.730 5.674 -3.806 1.00 1.12 N ATOM 757 CA LEU A 49 -2.076 6.117 -3.460 1.00 44.45 C ATOM 758 C LEU A 49 -2.461 5.640 -2.118 1.00 24.35 C ATOM 759 O LEU A 49 -2.062 4.565 -1.697 1.00 33.42 O ATOM 760 CB LEU A 49 -3.165 5.713 -4.484 1.00 41.24 C ATOM 761 CG LEU A 49 -3.154 6.420 -5.844 1.00 1.31 C ATOM 762 CD1 LEU A 49 -1.950 6.042 -6.640 1.00 50.41 C ATOM 763 CD2 LEU A 49 -4.423 6.133 -6.615 1.00 73.52 C ATOM 0 H LEU A 49 -0.613 4.661 -3.827 1.00 1.12 H new ATOM 0 HA LEU A 49 -2.025 7.206 -3.474 1.00 44.45 H new ATOM 0 HB2 LEU A 49 -3.079 4.641 -4.661 1.00 41.24 H new ATOM 0 HB3 LEU A 49 -4.139 5.883 -4.024 1.00 41.24 H new ATOM 0 HG LEU A 49 -3.107 7.493 -5.659 1.00 1.31 H new ATOM 0 HD11 LEU A 49 -1.971 6.559 -7.599 1.00 50.41 H new ATOM 0 HD12 LEU A 49 -1.050 6.325 -6.095 1.00 50.41 H new ATOM 0 HD13 LEU A 49 -1.949 4.965 -6.809 1.00 50.41 H new ATOM 0 HD21 LEU A 49 -4.389 6.647 -7.576 1.00 73.52 H new ATOM 0 HD22 LEU A 49 -4.513 5.059 -6.780 1.00 73.52 H new ATOM 0 HD23 LEU A 49 -5.283 6.486 -6.045 1.00 73.52 H new ATOM 775 N CYS A 50 -3.229 6.427 -1.462 1.00 63.43 N ATOM 776 CA CYS A 50 -3.663 6.137 -0.119 1.00 54.32 C ATOM 777 C CYS A 50 -4.920 5.259 -0.174 1.00 42.51 C ATOM 778 O CYS A 50 -5.903 5.633 -0.828 1.00 31.04 O ATOM 779 CB CYS A 50 -4.034 7.451 0.559 1.00 44.03 C ATOM 780 SG CYS A 50 -2.896 8.831 0.235 1.00 72.03 S ATOM 0 H CYS A 50 -3.587 7.306 -1.834 1.00 63.43 H new ATOM 0 HA CYS A 50 -2.870 5.625 0.426 1.00 54.32 H new ATOM 0 HB2 CYS A 50 -5.034 7.740 0.235 1.00 44.03 H new ATOM 0 HB3 CYS A 50 -4.084 7.286 1.635 1.00 44.03 H new ATOM 785 N ALA A 51 -4.906 4.113 0.484 1.00 43.23 N ATOM 786 CA ALA A 51 -6.096 3.266 0.537 1.00 3.22 C ATOM 787 C ALA A 51 -6.466 2.897 1.977 1.00 21.42 C ATOM 788 O ALA A 51 -5.586 2.856 2.845 1.00 31.42 O ATOM 789 CB ALA A 51 -5.945 2.054 -0.349 1.00 24.24 C ATOM 0 H ALA A 51 -4.097 3.746 0.985 1.00 43.23 H new ATOM 0 HA ALA A 51 -6.932 3.844 0.143 1.00 3.22 H new ATOM 0 HB1 ALA A 51 -6.846 1.444 -0.288 1.00 24.24 H new ATOM 0 HB2 ALA A 51 -5.792 2.374 -1.380 1.00 24.24 H new ATOM 0 HB3 ALA A 51 -5.087 1.468 -0.020 1.00 24.24 H new ATOM 795 N PRO A 52 -7.786 2.632 2.250 1.00 20.12 N ATOM 796 CA PRO A 52 -8.300 2.388 3.614 1.00 44.54 C ATOM 797 C PRO A 52 -7.869 1.037 4.221 1.00 61.54 C ATOM 798 O PRO A 52 -8.371 -0.009 3.836 1.00 71.20 O ATOM 799 CB PRO A 52 -9.821 2.398 3.404 1.00 44.43 C ATOM 800 CG PRO A 52 -9.979 1.873 2.022 1.00 4.10 C ATOM 801 CD PRO A 52 -8.889 2.533 1.246 1.00 42.24 C ATOM 0 HA PRO A 52 -7.917 3.129 4.315 1.00 44.54 H new ATOM 0 HB2 PRO A 52 -10.332 1.770 4.134 1.00 44.43 H new ATOM 0 HB3 PRO A 52 -10.234 3.402 3.503 1.00 44.43 H new ATOM 0 HG2 PRO A 52 -9.884 0.787 1.996 1.00 4.10 H new ATOM 0 HG3 PRO A 52 -10.960 2.117 1.614 1.00 4.10 H new ATOM 0 HD2 PRO A 52 -8.595 1.943 0.378 1.00 42.24 H new ATOM 0 HD3 PRO A 52 -9.191 3.513 0.877 1.00 42.24 H new ATOM 809 N PRO A 53 -6.961 1.045 5.212 1.00 34.54 N ATOM 810 CA PRO A 53 -6.479 -0.192 5.855 1.00 53.11 C ATOM 811 C PRO A 53 -7.592 -0.865 6.671 1.00 1.12 C ATOM 812 O PRO A 53 -7.485 -2.020 7.078 1.00 33.33 O ATOM 813 CB PRO A 53 -5.362 0.305 6.778 1.00 65.44 C ATOM 814 CG PRO A 53 -5.684 1.731 7.036 1.00 52.33 C ATOM 815 CD PRO A 53 -6.331 2.243 5.785 1.00 41.31 C ATOM 0 HA PRO A 53 -6.146 -0.940 5.135 1.00 53.11 H new ATOM 0 HB2 PRO A 53 -5.332 -0.267 7.705 1.00 65.44 H new ATOM 0 HB3 PRO A 53 -4.385 0.200 6.307 1.00 65.44 H new ATOM 0 HG2 PRO A 53 -6.354 1.831 7.890 1.00 52.33 H new ATOM 0 HG3 PRO A 53 -4.783 2.298 7.269 1.00 52.33 H new ATOM 0 HD2 PRO A 53 -7.066 3.019 6.001 1.00 41.31 H new ATOM 0 HD3 PRO A 53 -5.600 2.677 5.103 1.00 41.31 H new ATOM 823 N ASP A 54 -8.644 -0.112 6.883 1.00 44.41 N ATOM 824 CA ASP A 54 -9.817 -0.535 7.621 1.00 3.21 C ATOM 825 C ASP A 54 -10.719 -1.439 6.779 1.00 25.43 C ATOM 826 O ASP A 54 -11.418 -2.302 7.308 1.00 22.25 O ATOM 827 CB ASP A 54 -10.596 0.711 8.054 1.00 34.03 C ATOM 828 CG ASP A 54 -11.933 0.403 8.678 1.00 11.02 C ATOM 829 OD1 ASP A 54 -11.984 0.118 9.893 1.00 3.01 O ATOM 830 OD2 ASP A 54 -12.968 0.463 7.953 1.00 42.24 O ATOM 0 H ASP A 54 -8.713 0.845 6.536 1.00 44.41 H new ATOM 0 HA ASP A 54 -9.495 -1.110 8.489 1.00 3.21 H new ATOM 0 HB2 ASP A 54 -9.994 1.276 8.766 1.00 34.03 H new ATOM 0 HB3 ASP A 54 -10.749 1.353 7.186 1.00 34.03 H new ATOM 835 N GLN A 55 -10.675 -1.266 5.482 1.00 52.13 N ATOM 836 CA GLN A 55 -11.581 -1.972 4.596 1.00 63.11 C ATOM 837 C GLN A 55 -11.080 -3.364 4.191 1.00 12.21 C ATOM 838 O GLN A 55 -9.878 -3.564 3.956 1.00 12.02 O ATOM 839 CB GLN A 55 -11.907 -1.124 3.380 1.00 55.15 C ATOM 840 CG GLN A 55 -12.737 0.114 3.702 1.00 2.44 C ATOM 841 CD GLN A 55 -14.120 -0.234 4.223 1.00 51.52 C ATOM 842 OE1 GLN A 55 -15.060 -0.384 3.445 1.00 61.30 O ATOM 843 NE2 GLN A 55 -14.268 -0.354 5.528 1.00 65.12 N ATOM 0 H GLN A 55 -10.021 -0.641 5.010 1.00 52.13 H new ATOM 0 HA GLN A 55 -12.497 -2.143 5.161 1.00 63.11 H new ATOM 0 HB2 GLN A 55 -10.977 -0.813 2.904 1.00 55.15 H new ATOM 0 HB3 GLN A 55 -12.447 -1.735 2.656 1.00 55.15 H new ATOM 0 HG2 GLN A 55 -12.213 0.716 4.445 1.00 2.44 H new ATOM 0 HG3 GLN A 55 -12.833 0.726 2.806 1.00 2.44 H new ATOM 0 HE21 GLN A 55 -13.467 -0.223 6.146 1.00 65.12 H new ATOM 0 HE22 GLN A 55 -15.183 -0.578 5.919 1.00 65.12 H new ATOM 852 N PRO A 56 -12.020 -4.343 4.094 1.00 43.52 N ATOM 853 CA PRO A 56 -11.708 -5.743 3.751 1.00 21.24 C ATOM 854 C PRO A 56 -11.009 -5.896 2.409 1.00 20.12 C ATOM 855 O PRO A 56 -10.108 -6.721 2.267 1.00 42.41 O ATOM 856 CB PRO A 56 -13.081 -6.417 3.679 1.00 52.31 C ATOM 857 CG PRO A 56 -13.979 -5.560 4.485 1.00 62.31 C ATOM 858 CD PRO A 56 -13.470 -4.161 4.331 1.00 31.03 C ATOM 0 HA PRO A 56 -11.026 -6.173 4.484 1.00 21.24 H new ATOM 0 HB2 PRO A 56 -13.429 -6.492 2.649 1.00 52.31 H new ATOM 0 HB3 PRO A 56 -13.043 -7.431 4.077 1.00 52.31 H new ATOM 0 HG2 PRO A 56 -15.009 -5.640 4.137 1.00 62.31 H new ATOM 0 HG3 PRO A 56 -13.971 -5.864 5.532 1.00 62.31 H new ATOM 0 HD2 PRO A 56 -13.951 -3.649 3.498 1.00 31.03 H new ATOM 0 HD3 PRO A 56 -13.659 -3.565 5.224 1.00 31.03 H new ATOM 866 N TRP A 57 -11.414 -5.090 1.423 1.00 42.11 N ATOM 867 CA TRP A 57 -10.846 -5.205 0.086 1.00 61.51 C ATOM 868 C TRP A 57 -9.344 -4.881 0.115 1.00 64.41 C ATOM 869 O TRP A 57 -8.572 -5.393 -0.690 1.00 1.43 O ATOM 870 CB TRP A 57 -11.589 -4.301 -0.946 1.00 3.54 C ATOM 871 CG TRP A 57 -11.284 -2.824 -0.856 1.00 42.23 C ATOM 872 CD1 TRP A 57 -11.887 -1.870 -0.080 1.00 15.21 C ATOM 873 CD2 TRP A 57 -10.283 -2.145 -1.603 1.00 60.14 C ATOM 874 NE1 TRP A 57 -11.305 -0.654 -0.307 1.00 5.41 N ATOM 875 CE2 TRP A 57 -10.317 -0.799 -1.237 1.00 12.42 C ATOM 876 CE3 TRP A 57 -9.356 -2.556 -2.545 1.00 32.23 C ATOM 877 CZ2 TRP A 57 -9.448 0.137 -1.786 1.00 64.12 C ATOM 878 CZ3 TRP A 57 -8.508 -1.629 -3.081 1.00 74.44 C ATOM 879 CH2 TRP A 57 -8.559 -0.299 -2.697 1.00 2.21 C ATOM 0 H TRP A 57 -12.122 -4.363 1.527 1.00 42.11 H new ATOM 0 HA TRP A 57 -10.978 -6.237 -0.240 1.00 61.51 H new ATOM 0 HB2 TRP A 57 -11.340 -4.645 -1.950 1.00 3.54 H new ATOM 0 HB3 TRP A 57 -12.662 -4.441 -0.819 1.00 3.54 H new ATOM 0 HD1 TRP A 57 -12.700 -2.051 0.608 1.00 15.21 H new ATOM 0 HE1 TRP A 57 -11.567 0.221 0.146 1.00 5.41 H new ATOM 0 HE3 TRP A 57 -9.304 -3.591 -2.851 1.00 32.23 H new ATOM 0 HZ2 TRP A 57 -9.485 1.176 -1.492 1.00 64.12 H new ATOM 0 HZ3 TRP A 57 -7.783 -1.939 -3.819 1.00 74.44 H new ATOM 0 HH2 TRP A 57 -7.869 0.404 -3.139 1.00 2.21 H new ATOM 890 N VAL A 58 -8.946 -4.052 1.072 1.00 71.22 N ATOM 891 CA VAL A 58 -7.569 -3.653 1.212 1.00 12.45 C ATOM 892 C VAL A 58 -6.738 -4.727 1.893 1.00 1.25 C ATOM 893 O VAL A 58 -5.671 -5.081 1.402 1.00 4.24 O ATOM 894 CB VAL A 58 -7.412 -2.281 1.933 1.00 62.11 C ATOM 895 CG1 VAL A 58 -5.967 -2.006 2.269 1.00 13.32 C ATOM 896 CG2 VAL A 58 -7.919 -1.165 1.043 1.00 3.01 C ATOM 0 H VAL A 58 -9.573 -3.644 1.766 1.00 71.22 H new ATOM 0 HA VAL A 58 -7.186 -3.525 0.200 1.00 12.45 H new ATOM 0 HB VAL A 58 -7.993 -2.324 2.854 1.00 62.11 H new ATOM 0 HG11 VAL A 58 -5.887 -1.042 2.771 1.00 13.32 H new ATOM 0 HG12 VAL A 58 -5.591 -2.790 2.926 1.00 13.32 H new ATOM 0 HG13 VAL A 58 -5.378 -1.987 1.352 1.00 13.32 H new ATOM 0 HG21 VAL A 58 -7.805 -0.210 1.556 1.00 3.01 H new ATOM 0 HG22 VAL A 58 -7.346 -1.150 0.116 1.00 3.01 H new ATOM 0 HG23 VAL A 58 -8.972 -1.331 0.815 1.00 3.01 H new ATOM 906 N GLU A 59 -7.229 -5.286 2.997 1.00 43.22 N ATOM 907 CA GLU A 59 -6.451 -6.307 3.695 1.00 1.22 C ATOM 908 C GLU A 59 -6.323 -7.550 2.814 1.00 4.33 C ATOM 909 O GLU A 59 -5.347 -8.311 2.911 1.00 4.12 O ATOM 910 CB GLU A 59 -7.008 -6.591 5.128 1.00 41.42 C ATOM 911 CG GLU A 59 -8.370 -7.298 5.248 1.00 73.32 C ATOM 912 CD GLU A 59 -8.290 -8.805 5.034 1.00 24.24 C ATOM 913 OE1 GLU A 59 -7.803 -9.511 5.950 1.00 52.30 O ATOM 914 OE2 GLU A 59 -8.685 -9.296 3.975 1.00 74.11 O ATOM 0 H GLU A 59 -8.131 -5.060 3.417 1.00 43.22 H new ATOM 0 HA GLU A 59 -5.441 -5.936 3.867 1.00 1.22 H new ATOM 0 HB2 GLU A 59 -6.271 -7.194 5.659 1.00 41.42 H new ATOM 0 HB3 GLU A 59 -7.079 -5.639 5.653 1.00 41.42 H new ATOM 0 HG2 GLU A 59 -8.788 -7.100 6.235 1.00 73.32 H new ATOM 0 HG3 GLU A 59 -9.058 -6.871 4.519 1.00 73.32 H new ATOM 921 N ARG A 60 -7.301 -7.697 1.919 1.00 30.15 N ATOM 922 CA ARG A 60 -7.364 -8.741 0.947 1.00 2.15 C ATOM 923 C ARG A 60 -6.121 -8.662 0.052 1.00 35.11 C ATOM 924 O ARG A 60 -5.343 -9.612 -0.067 1.00 62.33 O ATOM 925 CB ARG A 60 -8.592 -8.499 0.062 1.00 74.55 C ATOM 926 CG ARG A 60 -8.996 -9.671 -0.784 1.00 0.01 C ATOM 927 CD ARG A 60 -9.796 -10.660 0.038 1.00 5.22 C ATOM 928 NE ARG A 60 -11.062 -10.050 0.489 1.00 10.13 N ATOM 929 CZ ARG A 60 -11.599 -10.162 1.713 1.00 54.31 C ATOM 930 NH1 ARG A 60 -10.982 -10.845 2.666 1.00 1.01 N ATOM 931 NH2 ARG A 60 -12.765 -9.563 1.976 1.00 31.41 N ATOM 0 H ARG A 60 -8.093 -7.056 1.866 1.00 30.15 H new ATOM 0 HA ARG A 60 -7.419 -9.711 1.442 1.00 2.15 H new ATOM 0 HB2 ARG A 60 -9.432 -8.221 0.698 1.00 74.55 H new ATOM 0 HB3 ARG A 60 -8.391 -7.649 -0.591 1.00 74.55 H new ATOM 0 HG2 ARG A 60 -9.589 -9.329 -1.632 1.00 0.01 H new ATOM 0 HG3 ARG A 60 -8.110 -10.158 -1.190 1.00 0.01 H new ATOM 0 HD2 ARG A 60 -10.005 -11.550 -0.555 1.00 5.22 H new ATOM 0 HD3 ARG A 60 -9.212 -10.982 0.901 1.00 5.22 H new ATOM 0 HE ARG A 60 -11.576 -9.492 -0.193 1.00 10.13 H new ATOM 0 HH11 ARG A 60 -10.087 -11.294 2.473 1.00 1.01 H new ATOM 0 HH12 ARG A 60 -11.402 -10.922 3.592 1.00 1.01 H new ATOM 0 HH21 ARG A 60 -13.238 -9.027 1.249 1.00 31.41 H new ATOM 0 HH22 ARG A 60 -13.181 -9.642 2.904 1.00 31.41 H new ATOM 945 N ILE A 61 -5.942 -7.509 -0.546 1.00 55.13 N ATOM 946 CA ILE A 61 -4.867 -7.275 -1.489 1.00 12.42 C ATOM 947 C ILE A 61 -3.503 -7.128 -0.833 1.00 31.24 C ATOM 948 O ILE A 61 -2.492 -7.508 -1.430 1.00 12.13 O ATOM 949 CB ILE A 61 -5.169 -6.094 -2.422 1.00 45.04 C ATOM 950 CG1 ILE A 61 -5.614 -4.877 -1.620 1.00 3.11 C ATOM 951 CG2 ILE A 61 -6.220 -6.492 -3.459 1.00 15.13 C ATOM 952 CD1 ILE A 61 -5.960 -3.679 -2.450 1.00 63.34 C ATOM 0 H ILE A 61 -6.541 -6.698 -0.393 1.00 55.13 H new ATOM 0 HA ILE A 61 -4.814 -8.178 -2.097 1.00 12.42 H new ATOM 0 HB ILE A 61 -4.256 -5.825 -2.954 1.00 45.04 H new ATOM 0 HG12 ILE A 61 -6.482 -5.151 -1.020 1.00 3.11 H new ATOM 0 HG13 ILE A 61 -4.819 -4.605 -0.925 1.00 3.11 H new ATOM 0 HG21 ILE A 61 -6.424 -5.645 -4.114 1.00 15.13 H new ATOM 0 HG22 ILE A 61 -5.848 -7.327 -4.052 1.00 15.13 H new ATOM 0 HG23 ILE A 61 -7.138 -6.788 -2.951 1.00 15.13 H new ATOM 0 HD11 ILE A 61 -6.266 -2.861 -1.798 1.00 63.34 H new ATOM 0 HD12 ILE A 61 -5.089 -3.375 -3.030 1.00 63.34 H new ATOM 0 HD13 ILE A 61 -6.777 -3.929 -3.126 1.00 63.34 H new ATOM 964 N ILE A 62 -3.472 -6.581 0.379 1.00 63.23 N ATOM 965 CA ILE A 62 -2.222 -6.450 1.137 1.00 1.04 C ATOM 966 C ILE A 62 -1.521 -7.802 1.285 1.00 30.11 C ATOM 967 O ILE A 62 -0.377 -7.952 0.868 1.00 62.14 O ATOM 968 CB ILE A 62 -2.432 -5.816 2.552 1.00 71.24 C ATOM 969 CG1 ILE A 62 -2.924 -4.371 2.436 1.00 25.32 C ATOM 970 CG2 ILE A 62 -1.146 -5.871 3.379 1.00 34.11 C ATOM 971 CD1 ILE A 62 -3.152 -3.691 3.776 1.00 51.44 C ATOM 0 H ILE A 62 -4.295 -6.220 0.861 1.00 63.23 H new ATOM 0 HA ILE A 62 -1.593 -5.773 0.559 1.00 1.04 H new ATOM 0 HB ILE A 62 -3.194 -6.403 3.065 1.00 71.24 H new ATOM 0 HG12 ILE A 62 -2.196 -3.794 1.866 1.00 25.32 H new ATOM 0 HG13 ILE A 62 -3.855 -4.358 1.870 1.00 25.32 H new ATOM 0 HG21 ILE A 62 -1.323 -5.423 4.357 1.00 34.11 H new ATOM 0 HG22 ILE A 62 -0.839 -6.909 3.505 1.00 34.11 H new ATOM 0 HG23 ILE A 62 -0.359 -5.320 2.865 1.00 34.11 H new ATOM 0 HD11 ILE A 62 -3.499 -2.671 3.612 1.00 51.44 H new ATOM 0 HD12 ILE A 62 -3.902 -4.243 4.341 1.00 51.44 H new ATOM 0 HD13 ILE A 62 -2.218 -3.670 4.337 1.00 51.44 H new ATOM 983 N GLN A 63 -2.227 -8.788 1.833 1.00 2.04 N ATOM 984 CA GLN A 63 -1.632 -10.105 2.077 1.00 24.22 C ATOM 985 C GLN A 63 -1.219 -10.797 0.798 1.00 22.45 C ATOM 986 O GLN A 63 -0.170 -11.445 0.738 1.00 60.02 O ATOM 987 CB GLN A 63 -2.532 -10.997 2.922 1.00 41.23 C ATOM 988 CG GLN A 63 -3.942 -11.179 2.421 1.00 62.22 C ATOM 989 CD GLN A 63 -4.733 -12.107 3.313 1.00 11.45 C ATOM 990 OE1 GLN A 63 -5.356 -11.677 4.277 1.00 11.21 O ATOM 991 NE2 GLN A 63 -4.733 -13.372 2.996 1.00 62.32 N ATOM 0 H GLN A 63 -3.204 -8.705 2.115 1.00 2.04 H new ATOM 0 HA GLN A 63 -0.724 -9.923 2.652 1.00 24.22 H new ATOM 0 HB2 GLN A 63 -2.066 -11.979 3.000 1.00 41.23 H new ATOM 0 HB3 GLN A 63 -2.576 -10.584 3.930 1.00 41.23 H new ATOM 0 HG2 GLN A 63 -4.439 -10.210 2.371 1.00 62.22 H new ATOM 0 HG3 GLN A 63 -3.920 -11.579 1.407 1.00 62.22 H new ATOM 0 HE21 GLN A 63 -4.203 -13.695 2.187 1.00 62.32 H new ATOM 0 HE22 GLN A 63 -5.263 -14.038 3.557 1.00 62.32 H new ATOM 1000 N ARG A 64 -2.030 -10.650 -0.210 1.00 63.32 N ATOM 1001 CA ARG A 64 -1.740 -11.197 -1.497 1.00 30.51 C ATOM 1002 C ARG A 64 -0.472 -10.604 -2.097 1.00 63.23 C ATOM 1003 O ARG A 64 0.356 -11.329 -2.645 1.00 44.42 O ATOM 1004 CB ARG A 64 -2.909 -11.032 -2.428 1.00 64.43 C ATOM 1005 CG ARG A 64 -4.109 -11.855 -2.029 1.00 44.21 C ATOM 1006 CD ARG A 64 -5.225 -11.671 -3.007 1.00 53.34 C ATOM 1007 NE ARG A 64 -6.417 -12.442 -2.640 1.00 65.11 N ATOM 1008 CZ ARG A 64 -7.449 -12.700 -3.450 1.00 22.15 C ATOM 1009 NH1 ARG A 64 -7.458 -12.242 -4.701 1.00 30.31 N ATOM 1010 NH2 ARG A 64 -8.458 -13.424 -3.008 1.00 33.14 N ATOM 0 H ARG A 64 -2.914 -10.144 -0.158 1.00 63.32 H new ATOM 0 HA ARG A 64 -1.561 -12.264 -1.362 1.00 30.51 H new ATOM 0 HB2 ARG A 64 -3.193 -9.980 -2.461 1.00 64.43 H new ATOM 0 HB3 ARG A 64 -2.604 -11.312 -3.436 1.00 64.43 H new ATOM 0 HG2 ARG A 64 -3.833 -12.908 -1.978 1.00 44.21 H new ATOM 0 HG3 ARG A 64 -4.441 -11.564 -1.032 1.00 44.21 H new ATOM 0 HD2 ARG A 64 -5.483 -10.614 -3.067 1.00 53.34 H new ATOM 0 HD3 ARG A 64 -4.890 -11.974 -3.999 1.00 53.34 H new ATOM 0 HE ARG A 64 -6.463 -12.811 -1.690 1.00 65.11 H new ATOM 0 HH11 ARG A 64 -6.674 -11.690 -5.048 1.00 30.31 H new ATOM 0 HH12 ARG A 64 -8.249 -12.444 -5.312 1.00 30.31 H new ATOM 0 HH21 ARG A 64 -8.448 -13.783 -2.054 1.00 33.14 H new ATOM 0 HH22 ARG A 64 -9.249 -13.625 -3.620 1.00 33.14 H new ATOM 1024 N LEU A 65 -0.297 -9.290 -1.969 1.00 70.03 N ATOM 1025 CA LEU A 65 0.861 -8.635 -2.499 1.00 53.22 C ATOM 1026 C LEU A 65 2.080 -8.983 -1.630 1.00 41.01 C ATOM 1027 O LEU A 65 3.196 -9.091 -2.139 1.00 64.40 O ATOM 1028 CB LEU A 65 0.592 -7.141 -2.514 1.00 31.05 C ATOM 1029 CG LEU A 65 1.355 -6.265 -3.517 1.00 20.33 C ATOM 1030 CD1 LEU A 65 0.808 -4.885 -3.428 1.00 74.11 C ATOM 1031 CD2 LEU A 65 2.860 -6.251 -3.280 1.00 31.11 C ATOM 0 H LEU A 65 -0.955 -8.670 -1.498 1.00 70.03 H new ATOM 0 HA LEU A 65 1.073 -8.965 -3.516 1.00 53.22 H new ATOM 0 HB2 LEU A 65 -0.473 -6.999 -2.695 1.00 31.05 H new ATOM 0 HB3 LEU A 65 0.800 -6.758 -1.515 1.00 31.05 H new ATOM 0 HG LEU A 65 1.214 -6.685 -4.513 1.00 20.33 H new ATOM 0 HD11 LEU A 65 1.333 -4.239 -4.132 1.00 74.11 H new ATOM 0 HD12 LEU A 65 -0.254 -4.898 -3.671 1.00 74.11 H new ATOM 0 HD13 LEU A 65 0.944 -4.504 -2.416 1.00 74.11 H new ATOM 0 HD21 LEU A 65 3.339 -5.613 -4.023 1.00 31.11 H new ATOM 0 HD22 LEU A 65 3.068 -5.865 -2.282 1.00 31.11 H new ATOM 0 HD23 LEU A 65 3.251 -7.265 -3.365 1.00 31.11 H new ATOM 1043 N GLN A 66 1.851 -9.195 -0.313 1.00 42.52 N ATOM 1044 CA GLN A 66 2.941 -9.589 0.624 1.00 43.10 C ATOM 1045 C GLN A 66 3.751 -10.736 0.074 1.00 35.55 C ATOM 1046 O GLN A 66 4.972 -10.750 0.180 1.00 72.44 O ATOM 1047 CB GLN A 66 2.415 -10.023 1.997 1.00 12.33 C ATOM 1048 CG GLN A 66 1.812 -8.948 2.870 1.00 71.32 C ATOM 1049 CD GLN A 66 1.312 -9.530 4.186 1.00 21.21 C ATOM 1050 OE1 GLN A 66 1.846 -10.529 4.677 1.00 50.11 O ATOM 1051 NE2 GLN A 66 0.323 -8.921 4.769 1.00 0.30 N ATOM 0 H GLN A 66 0.935 -9.103 0.125 1.00 42.52 H new ATOM 0 HA GLN A 66 3.556 -8.696 0.736 1.00 43.10 H new ATOM 0 HB2 GLN A 66 1.662 -10.796 1.843 1.00 12.33 H new ATOM 0 HB3 GLN A 66 3.237 -10.483 2.545 1.00 12.33 H new ATOM 0 HG2 GLN A 66 2.556 -8.176 3.069 1.00 71.32 H new ATOM 0 HG3 GLN A 66 0.987 -8.468 2.344 1.00 71.32 H new ATOM 0 HE21 GLN A 66 -0.096 -8.098 4.336 1.00 0.30 H new ATOM 0 HE22 GLN A 66 -0.035 -9.266 5.660 1.00 0.30 H new ATOM 1060 N ARG A 67 3.069 -11.672 -0.544 1.00 73.44 N ATOM 1061 CA ARG A 67 3.703 -12.860 -1.066 1.00 2.51 C ATOM 1062 C ARG A 67 4.736 -12.539 -2.145 1.00 62.45 C ATOM 1063 O ARG A 67 5.782 -13.181 -2.210 1.00 42.40 O ATOM 1064 CB ARG A 67 2.660 -13.850 -1.577 1.00 44.54 C ATOM 1065 CG ARG A 67 1.660 -14.294 -0.514 1.00 1.14 C ATOM 1066 CD ARG A 67 2.357 -14.936 0.679 1.00 1.31 C ATOM 1067 NE ARG A 67 1.404 -15.383 1.698 1.00 65.14 N ATOM 1068 CZ ARG A 67 1.736 -15.955 2.860 1.00 51.14 C ATOM 1069 NH1 ARG A 67 3.013 -16.125 3.181 1.00 61.02 N ATOM 1070 NH2 ARG A 67 0.793 -16.344 3.698 1.00 5.21 N ATOM 0 H ARG A 67 2.062 -11.632 -0.699 1.00 73.44 H new ATOM 0 HA ARG A 67 4.244 -13.325 -0.242 1.00 2.51 H new ATOM 0 HB2 ARG A 67 2.117 -13.396 -2.406 1.00 44.54 H new ATOM 0 HB3 ARG A 67 3.170 -14.729 -1.973 1.00 44.54 H new ATOM 0 HG2 ARG A 67 1.080 -13.435 -0.178 1.00 1.14 H new ATOM 0 HG3 ARG A 67 0.956 -15.003 -0.950 1.00 1.14 H new ATOM 0 HD2 ARG A 67 2.949 -15.786 0.339 1.00 1.31 H new ATOM 0 HD3 ARG A 67 3.051 -14.221 1.121 1.00 1.31 H new ATOM 0 HE ARG A 67 0.411 -15.247 1.506 1.00 65.14 H new ATOM 0 HH11 ARG A 67 3.745 -15.819 2.540 1.00 61.02 H new ATOM 0 HH12 ARG A 67 3.262 -16.562 4.068 1.00 61.02 H new ATOM 0 HH21 ARG A 67 -0.189 -16.208 3.459 1.00 5.21 H new ATOM 0 HH22 ARG A 67 1.047 -16.780 4.584 1.00 5.21 H new