USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.23) USER MOD Single : A 8 THR OG1 : rot -36:sc= 0.00266 USER MOD Single : A 9 SER OG : rot 54:sc= 1.29 USER MOD Single : A 12 SER OG : rot -170:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.16) USER MOD Single : A 18 ASN : amide:sc= -0.0235 X(o=-0.023,f=-0.066) USER MOD Single : A 19 TYR OH : rot 11:sc= -0.34 USER MOD Single : A 21 ASN : amide:sc= -0.0352 K(o=-0.035,f=-1.5) USER MOD Single : B 1 PHE N :NH3+ 133:sc= 0.00997 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0327 K(o=-0.033,f=-1.2) USER MOD Single : B 4 GLN : amide:sc= 0.0509 X(o=0.051,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-6.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.179 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.052 2.389 -5.171 1.00 25.00 N ATOM 30 CA VAL A 3 3.113 2.266 -6.164 1.00 25.00 C ATOM 31 C VAL A 3 3.492 0.801 -6.373 1.00 25.00 C ATOM 32 O VAL A 3 3.791 0.400 -7.484 1.00 25.00 O ATOM 33 CB VAL A 3 4.335 3.164 -5.797 1.00 25.00 C ATOM 34 CG1 VAL A 3 4.985 2.723 -4.478 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.359 3.187 -6.938 1.00 25.00 C ATOM 0 HA VAL A 3 2.740 2.633 -7.120 1.00 25.00 H new ATOM 0 HB VAL A 3 3.966 4.180 -5.653 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.832 3.372 -4.255 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.254 2.791 -3.672 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.330 1.693 -4.569 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.201 3.820 -6.658 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.714 2.174 -7.129 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.891 3.584 -7.839 1.00 25.00 H new ATOM 45 N GLU A 4 3.404 -0.022 -5.338 1.00 25.00 N ATOM 46 CA GLU A 4 3.688 -1.442 -5.505 1.00 25.00 C ATOM 47 C GLU A 4 2.597 -2.071 -6.354 1.00 25.00 C ATOM 48 O GLU A 4 2.890 -2.810 -7.282 1.00 25.00 O ATOM 49 CB GLU A 4 3.773 -2.163 -4.156 1.00 25.00 C ATOM 50 CG GLU A 4 5.051 -1.864 -3.376 1.00 25.00 C ATOM 51 CD GLU A 4 5.032 -0.515 -2.713 1.00 25.00 C ATOM 52 OE1 GLU A 4 4.024 0.042 -2.332 1.00 25.00 O ATOM 53 OE2 GLU A 4 6.197 0.012 -2.597 1.00 25.00 O ATOM 0 H GLU A 4 3.144 0.259 -4.393 1.00 25.00 H new ATOM 0 HA GLU A 4 4.655 -1.543 -5.997 1.00 25.00 H new ATOM 0 HB2 GLU A 4 2.913 -1.880 -3.549 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.704 -3.238 -4.324 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.196 -2.633 -2.618 1.00 25.00 H new ATOM 0 HG3 GLU A 4 5.904 -1.918 -4.052 1.00 25.00 H new ATOM 61 N GLN A 5 1.345 -1.741 -6.058 1.00 25.00 N ATOM 62 CA GLN A 5 0.211 -2.276 -6.813 1.00 25.00 C ATOM 63 C GLN A 5 0.306 -1.913 -8.288 1.00 25.00 C ATOM 64 O GLN A 5 0.015 -2.730 -9.146 1.00 25.00 O ATOM 65 CB GLN A 5 -1.110 -1.741 -6.247 1.00 25.00 C ATOM 66 CG GLN A 5 -1.545 -2.422 -4.956 1.00 25.00 C ATOM 67 CD GLN A 5 -1.880 -3.888 -5.168 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.615 -4.234 -6.069 1.00 25.00 O ATOM 69 NE2 GLN A 5 -1.331 -4.743 -4.348 1.00 25.00 N ATOM 0 H GLN A 5 1.087 -1.107 -5.302 1.00 25.00 H new ATOM 0 HA GLN A 5 0.239 -3.361 -6.717 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.010 -0.671 -6.067 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.893 -1.867 -6.995 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -0.750 -2.336 -4.215 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.416 -1.907 -4.550 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -0.718 -4.413 -3.602 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -1.515 -5.741 -4.453 1.00 25.00 H new ATOM 78 N CYS A 6 0.738 -0.701 -8.587 1.00 25.00 N ATOM 79 CA CYS A 6 0.859 -0.290 -9.978 1.00 25.00 C ATOM 80 C CYS A 6 2.077 -0.888 -10.677 1.00 25.00 C ATOM 81 O CYS A 6 2.012 -1.214 -11.859 1.00 25.00 O ATOM 82 CB CYS A 6 0.887 1.233 -10.081 1.00 25.00 C ATOM 83 SG CYS A 6 -0.796 1.920 -10.217 1.00 25.00 S ATOM 0 H CYS A 6 1.007 0.005 -7.902 1.00 25.00 H new ATOM 0 HA CYS A 6 -0.020 -0.678 -10.494 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.382 1.650 -9.204 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.474 1.530 -10.950 1.00 25.00 H new ATOM 88 N CYS A 7 3.190 -1.022 -9.966 1.00 25.00 N ATOM 89 CA CYS A 7 4.412 -1.529 -10.580 1.00 25.00 C ATOM 90 C CYS A 7 4.376 -3.040 -10.812 1.00 25.00 C ATOM 91 O CYS A 7 4.706 -3.504 -11.898 1.00 25.00 O ATOM 92 CB CYS A 7 5.631 -1.181 -9.722 1.00 25.00 C ATOM 93 SG CYS A 7 6.069 0.591 -9.771 1.00 25.00 S ATOM 0 H CYS A 7 3.273 -0.790 -8.976 1.00 25.00 H new ATOM 0 HA CYS A 7 4.488 -1.044 -11.553 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.434 -1.471 -8.690 1.00 25.00 H new ATOM 0 HB3 CYS A 7 6.484 -1.768 -10.061 1.00 25.00 H new ATOM 98 N THR A 8 4.044 -3.808 -9.782 1.00 25.00 N ATOM 99 CA THR A 8 4.108 -5.272 -9.875 1.00 25.00 C ATOM 100 C THR A 8 2.825 -5.902 -10.410 1.00 25.00 C ATOM 101 O THR A 8 2.829 -7.042 -10.871 1.00 25.00 O ATOM 102 CB THR A 8 4.487 -5.909 -8.504 1.00 25.00 C ATOM 103 OG1 THR A 8 5.083 -7.187 -8.725 1.00 25.00 O ATOM 104 CG2 THR A 8 3.281 -6.101 -7.588 1.00 25.00 C ATOM 0 H THR A 8 3.730 -3.452 -8.879 1.00 25.00 H new ATOM 0 HA THR A 8 4.893 -5.487 -10.600 1.00 25.00 H new ATOM 0 HB THR A 8 5.178 -5.222 -8.016 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.646 -7.625 -9.485 1.00 25.00 H new ATOM 0 HG21 THR A 8 3.605 -6.548 -6.648 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.818 -5.135 -7.389 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.558 -6.758 -8.072 1.00 25.00 H new ATOM 112 N SER A 9 1.723 -5.172 -10.339 1.00 25.00 N ATOM 113 CA SER A 9 0.429 -5.698 -10.752 1.00 25.00 C ATOM 114 C SER A 9 -0.300 -4.632 -11.563 1.00 25.00 C ATOM 115 O SER A 9 0.321 -3.686 -12.024 1.00 25.00 O ATOM 116 CB SER A 9 -0.371 -6.161 -9.527 1.00 25.00 C ATOM 117 OG SER A 9 -0.175 -5.288 -8.431 1.00 25.00 O ATOM 0 H SER A 9 1.698 -4.211 -9.998 1.00 25.00 H new ATOM 0 HA SER A 9 0.557 -6.574 -11.387 1.00 25.00 H new ATOM 0 HB2 SER A 9 -1.431 -6.204 -9.776 1.00 25.00 H new ATOM 0 HB3 SER A 9 -0.067 -7.171 -9.251 1.00 25.00 H new ATOM 0 HG SER A 9 -0.379 -4.369 -8.704 1.00 25.00 H new ATOM 123 N ILE A 10 -1.537 -4.895 -11.945 1.00 25.00 N ATOM 124 CA ILE A 10 -2.198 -4.066 -12.952 1.00 25.00 C ATOM 125 C ILE A 10 -2.553 -2.685 -12.411 1.00 25.00 C ATOM 126 O ILE A 10 -3.315 -2.539 -11.459 1.00 25.00 O ATOM 127 CB ILE A 10 -3.464 -4.780 -13.507 1.00 25.00 C ATOM 128 CG1 ILE A 10 -3.059 -6.046 -14.300 1.00 25.00 C ATOM 129 CG2 ILE A 10 -4.317 -3.817 -14.369 1.00 25.00 C ATOM 130 CD1 ILE A 10 -2.322 -5.788 -15.628 1.00 25.00 C ATOM 0 H ILE A 10 -2.102 -5.663 -11.583 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.491 -3.923 -13.769 1.00 25.00 H new ATOM 0 HB ILE A 10 -4.084 -5.090 -12.666 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.423 -6.663 -13.665 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.958 -6.625 -14.510 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -5.195 -4.344 -14.743 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.634 -2.969 -13.762 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -3.723 -3.459 -15.210 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -2.084 -6.740 -16.103 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.959 -5.201 -16.290 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -1.400 -5.240 -15.432 1.00 25.00 H new ATOM 142 N CYS A 11 -2.004 -1.673 -13.063 1.00 25.00 N ATOM 143 CA CYS A 11 -2.265 -0.291 -12.713 1.00 25.00 C ATOM 144 C CYS A 11 -3.404 0.216 -13.591 1.00 25.00 C ATOM 145 O CYS A 11 -3.189 0.674 -14.714 1.00 25.00 O ATOM 146 CB CYS A 11 -1.006 0.532 -12.944 1.00 25.00 C ATOM 147 SG CYS A 11 -1.048 2.201 -12.214 1.00 25.00 S ATOM 0 H CYS A 11 -1.365 -1.789 -13.850 1.00 25.00 H new ATOM 0 HA CYS A 11 -2.547 -0.204 -11.664 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -0.153 -0.009 -12.533 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -0.839 0.623 -14.017 1.00 25.00 H new ATOM 152 N SER A 12 -4.623 0.064 -13.106 1.00 25.00 N ATOM 153 CA SER A 12 -5.798 0.491 -13.857 1.00 25.00 C ATOM 154 C SER A 12 -5.940 2.006 -13.749 1.00 25.00 C ATOM 155 O SER A 12 -5.332 2.634 -12.882 1.00 25.00 O ATOM 156 CB SER A 12 -7.043 -0.194 -13.298 1.00 25.00 C ATOM 157 OG SER A 12 -7.239 0.158 -11.938 1.00 25.00 O ATOM 0 H SER A 12 -4.829 -0.351 -12.197 1.00 25.00 H new ATOM 0 HA SER A 12 -5.685 0.214 -14.905 1.00 25.00 H new ATOM 0 HB2 SER A 12 -7.916 0.094 -13.883 1.00 25.00 H new ATOM 0 HB3 SER A 12 -6.941 -1.275 -13.388 1.00 25.00 H new ATOM 0 HG SER A 12 -7.941 -0.406 -11.552 1.00 25.00 H new ATOM 163 N LEU A 13 -6.776 2.592 -14.596 1.00 25.00 N ATOM 164 CA LEU A 13 -7.000 4.039 -14.573 1.00 25.00 C ATOM 165 C LEU A 13 -7.528 4.514 -13.216 1.00 25.00 C ATOM 166 O LEU A 13 -7.256 5.625 -12.798 1.00 25.00 O ATOM 167 CB LEU A 13 -7.956 4.450 -15.705 1.00 25.00 C ATOM 168 CG LEU A 13 -9.437 4.043 -15.569 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.269 5.199 -15.013 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.991 3.615 -16.920 1.00 25.00 C ATOM 0 H LEU A 13 -7.311 2.093 -15.307 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.037 4.525 -14.732 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.913 5.535 -15.804 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.576 4.029 -16.636 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.496 3.205 -14.874 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.310 4.889 -14.926 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -9.890 5.480 -14.030 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.200 6.054 -15.686 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.037 3.330 -16.810 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.912 4.443 -17.624 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.421 2.765 -17.294 1.00 25.00 H new ATOM 182 N TYR A 14 -8.244 3.648 -12.516 1.00 25.00 N ATOM 183 CA TYR A 14 -8.810 3.991 -11.218 1.00 25.00 C ATOM 184 C TYR A 14 -7.713 4.183 -10.180 1.00 25.00 C ATOM 185 O TYR A 14 -7.775 5.076 -9.347 1.00 25.00 O ATOM 186 CB TYR A 14 -9.747 2.875 -10.773 1.00 25.00 C ATOM 187 CG TYR A 14 -10.667 2.415 -11.880 1.00 25.00 C ATOM 188 CD1 TYR A 14 -11.701 3.245 -12.357 1.00 25.00 C ATOM 189 CD2 TYR A 14 -10.500 1.146 -12.469 1.00 25.00 C ATOM 190 CE1 TYR A 14 -12.550 2.818 -13.416 1.00 25.00 C ATOM 191 CE2 TYR A 14 -11.345 0.715 -13.527 1.00 25.00 C ATOM 192 CZ TYR A 14 -12.358 1.561 -13.993 1.00 25.00 C ATOM 193 OH TYR A 14 -13.171 1.160 -15.022 1.00 25.00 O ATOM 0 H TYR A 14 -8.448 2.698 -12.826 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.360 4.928 -11.310 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -9.157 2.029 -10.420 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.344 3.221 -9.929 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -11.851 4.218 -11.913 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -9.719 0.492 -12.111 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.339 3.463 -13.772 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.206 -0.260 -13.969 1.00 25.00 H new ATOM 0 HH TYR A 14 -12.909 0.262 -15.315 1.00 25.00 H new ATOM 203 N GLN A 15 -6.681 3.356 -10.264 1.00 25.00 N ATOM 204 CA GLN A 15 -5.540 3.476 -9.366 1.00 25.00 C ATOM 205 C GLN A 15 -4.795 4.762 -9.695 1.00 25.00 C ATOM 206 O GLN A 15 -4.373 5.489 -8.808 1.00 25.00 O ATOM 207 CB GLN A 15 -4.599 2.277 -9.527 1.00 25.00 C ATOM 208 CG GLN A 15 -5.215 0.950 -9.098 1.00 25.00 C ATOM 209 CD GLN A 15 -5.506 0.909 -7.609 1.00 25.00 C ATOM 210 OE1 GLN A 15 -4.653 1.210 -6.790 1.00 25.00 O ATOM 211 NE2 GLN A 15 -6.713 0.553 -7.258 1.00 25.00 N ATOM 0 H GLN A 15 -6.609 2.597 -10.942 1.00 25.00 H new ATOM 0 HA GLN A 15 -5.892 3.498 -8.335 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -4.293 2.204 -10.571 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -3.696 2.454 -8.942 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.139 0.784 -9.652 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -4.538 0.136 -9.357 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.400 0.308 -7.971 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -6.968 0.520 -6.271 1.00 25.00 H new ATOM 220 N LEU A 16 -4.672 5.047 -10.981 1.00 25.00 N ATOM 221 CA LEU A 16 -3.974 6.247 -11.444 1.00 25.00 C ATOM 222 C LEU A 16 -4.651 7.534 -10.961 1.00 25.00 C ATOM 223 O LEU A 16 -3.972 8.476 -10.588 1.00 25.00 O ATOM 224 CB LEU A 16 -3.858 6.226 -12.974 1.00 25.00 C ATOM 225 CG LEU A 16 -2.879 5.166 -13.514 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.064 4.933 -14.998 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.437 5.576 -13.271 1.00 25.00 C ATOM 0 H LEU A 16 -5.046 4.464 -11.730 1.00 25.00 H new ATOM 0 HA LEU A 16 -2.974 6.240 -11.011 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.845 6.045 -13.400 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.538 7.210 -13.317 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.099 4.244 -12.975 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.355 4.179 -15.339 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.080 4.588 -15.188 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.890 5.864 -15.537 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.770 4.808 -13.663 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.238 6.522 -13.775 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.267 5.692 -12.201 1.00 25.00 H new ATOM 239 N GLU A 17 -5.976 7.561 -10.903 1.00 25.00 N ATOM 240 CA GLU A 17 -6.703 8.746 -10.415 1.00 25.00 C ATOM 241 C GLU A 17 -6.312 9.137 -8.982 1.00 25.00 C ATOM 242 O GLU A 17 -6.331 10.310 -8.622 1.00 25.00 O ATOM 243 CB GLU A 17 -8.215 8.488 -10.447 1.00 25.00 C ATOM 244 CG GLU A 17 -8.820 8.505 -11.840 1.00 25.00 C ATOM 245 CD GLU A 17 -10.268 8.110 -11.845 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.653 6.973 -11.801 1.00 25.00 O ATOM 247 OE2 GLU A 17 -11.073 9.109 -11.910 1.00 25.00 O ATOM 0 H GLU A 17 -6.575 6.785 -11.184 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.431 9.567 -11.079 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.417 7.521 -9.987 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.714 9.241 -9.837 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.718 9.504 -12.264 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.260 7.827 -12.484 1.00 25.00 H new ATOM 255 N ASN A 18 -5.947 8.157 -8.167 1.00 25.00 N ATOM 256 CA ASN A 18 -5.594 8.410 -6.761 1.00 25.00 C ATOM 257 C ASN A 18 -4.297 9.209 -6.602 1.00 25.00 C ATOM 258 O ASN A 18 -4.100 9.887 -5.600 1.00 25.00 O ATOM 259 CB ASN A 18 -5.478 7.098 -5.990 1.00 25.00 C ATOM 260 CG ASN A 18 -6.797 6.392 -5.852 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.773 6.964 -5.408 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.831 5.144 -6.226 1.00 25.00 N ATOM 0 H ASN A 18 -5.885 7.178 -8.447 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.403 9.014 -6.351 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.771 6.443 -6.499 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -5.071 7.298 -4.999 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.698 4.613 -6.151 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.990 4.699 -6.594 1.00 25.00 H new ATOM 269 N TYR A 19 -3.404 9.105 -7.577 1.00 25.00 N ATOM 270 CA TYR A 19 -2.121 9.827 -7.556 1.00 25.00 C ATOM 271 C TYR A 19 -2.332 11.326 -7.809 1.00 25.00 C ATOM 272 O TYR A 19 -1.391 12.118 -7.757 1.00 25.00 O ATOM 273 CB TYR A 19 -1.230 9.307 -8.672 1.00 25.00 C ATOM 274 CG TYR A 19 -0.623 7.948 -8.445 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.330 6.774 -8.758 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.688 7.829 -7.947 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.735 5.500 -8.590 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.286 6.558 -7.777 1.00 25.00 C ATOM 279 CZ TYR A 19 0.567 5.408 -8.109 1.00 25.00 C ATOM 280 OH TYR A 19 1.148 4.182 -7.961 1.00 25.00 O ATOM 0 H TYR A 19 -3.539 8.523 -8.404 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.668 9.672 -6.577 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.813 9.275 -9.592 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.423 10.023 -8.831 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.341 6.845 -9.132 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.244 8.719 -7.691 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.289 4.605 -8.834 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.292 6.478 -7.393 1.00 25.00 H new ATOM 0 HH TYR A 19 0.590 3.501 -8.391 1.00 25.00 H new ATOM 290 N CYS A 20 -3.560 11.699 -8.136 1.00 25.00 N ATOM 291 CA CYS A 20 -3.899 13.072 -8.490 1.00 25.00 C ATOM 292 C CYS A 20 -4.759 13.703 -7.403 1.00 25.00 C ATOM 293 O CYS A 20 -5.724 14.417 -7.668 1.00 25.00 O ATOM 294 CB CYS A 20 -4.634 13.056 -9.823 1.00 25.00 C ATOM 295 SG CYS A 20 -3.809 11.946 -11.004 1.00 25.00 S ATOM 0 H CYS A 20 -4.353 11.058 -8.164 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.992 13.670 -8.580 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.664 12.732 -9.671 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.674 14.065 -10.233 1.00 25.00 H new ATOM 300 N ASN A 21 -4.397 13.401 -6.152 1.00 25.00 N ATOM 301 CA ASN A 21 -5.094 13.892 -4.960 1.00 25.00 C ATOM 302 C ASN A 21 -4.119 14.117 -3.802 1.00 25.00 C ATOM 303 O ASN A 21 -3.143 13.424 -3.606 1.00 25.00 O ATOM 304 CB ASN A 21 -6.214 12.914 -4.544 1.00 25.00 C ATOM 305 CG ASN A 21 -7.038 13.514 -3.441 1.00 25.00 C ATOM 306 OD1 ASN A 21 -7.112 14.701 -3.238 1.00 25.00 O ATOM 307 ND2 ASN A 21 -7.678 12.658 -2.661 1.00 25.00 N ATOM 308 OXT ASN A 21 -4.413 15.135 -3.045 1.00 25.00 O ATOM 0 H ASN A 21 -3.601 12.801 -5.937 1.00 25.00 H new ATOM 0 HA ASN A 21 -5.547 14.852 -5.209 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -6.848 12.689 -5.401 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -5.780 11.971 -4.213 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -8.239 13.000 -1.881 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -7.610 11.656 -2.840 1.00 25.00 H new ATOM 317 N PHE B 1 -8.904 2.392 -22.045 1.00 25.00 N ATOM 318 CA PHE B 1 -7.581 2.318 -21.359 1.00 25.00 C ATOM 319 C PHE B 1 -7.039 0.904 -21.426 1.00 25.00 C ATOM 320 O PHE B 1 -7.783 -0.035 -21.199 1.00 25.00 O ATOM 321 CB PHE B 1 -7.740 2.737 -19.895 1.00 25.00 C ATOM 322 CG PHE B 1 -6.443 2.776 -19.136 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.621 3.917 -19.194 1.00 25.00 C ATOM 324 CD2 PHE B 1 -6.029 1.673 -18.359 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.393 3.960 -18.498 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.801 1.707 -17.656 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.980 2.852 -17.733 1.00 25.00 C ATOM 0 H1 PHE B 1 -9.579 2.906 -21.443 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.798 2.892 -22.951 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.259 1.430 -22.220 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.883 2.990 -21.858 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.204 3.723 -19.856 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.421 2.045 -19.399 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.933 4.770 -19.778 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.655 0.795 -18.300 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.771 4.841 -18.552 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.493 0.859 -17.062 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.037 2.879 -17.207 1.00 25.00 H new ATOM 339 N VAL B 2 -5.762 0.743 -21.753 1.00 25.00 N ATOM 340 CA VAL B 2 -5.162 -0.592 -21.826 1.00 25.00 C ATOM 341 C VAL B 2 -4.472 -0.880 -20.503 1.00 25.00 C ATOM 342 O VAL B 2 -3.486 -0.228 -20.154 1.00 25.00 O ATOM 343 CB VAL B 2 -4.126 -0.701 -22.985 1.00 25.00 C ATOM 344 CG1 VAL B 2 -3.526 -2.117 -23.051 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.792 -0.357 -24.330 1.00 25.00 C ATOM 0 H VAL B 2 -5.124 1.509 -21.970 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.952 -1.317 -22.023 1.00 25.00 H new ATOM 0 HB VAL B 2 -3.323 0.010 -22.789 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.806 -2.169 -23.867 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -3.025 -2.344 -22.110 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -4.322 -2.842 -23.222 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -4.057 -0.437 -25.131 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -5.611 -1.051 -24.518 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.180 0.661 -24.294 1.00 25.00 H new ATOM 355 N ASN B 3 -5.006 -1.836 -19.757 1.00 25.00 N ATOM 356 CA ASN B 3 -4.412 -2.215 -18.486 1.00 25.00 C ATOM 357 C ASN B 3 -3.051 -2.802 -18.716 1.00 25.00 C ATOM 358 O ASN B 3 -2.878 -3.673 -19.560 1.00 25.00 O ATOM 359 CB ASN B 3 -5.221 -3.293 -17.792 1.00 25.00 C ATOM 360 CG ASN B 3 -6.447 -2.749 -17.097 1.00 25.00 C ATOM 361 OD1 ASN B 3 -6.450 -1.631 -16.602 1.00 25.00 O ATOM 362 ND2 ASN B 3 -7.493 -3.527 -17.067 1.00 25.00 N ATOM 0 H ASN B 3 -5.844 -2.360 -20.009 1.00 25.00 H new ATOM 0 HA ASN B 3 -4.374 -1.313 -17.875 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -5.526 -4.040 -18.525 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -4.591 -3.801 -17.062 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -8.353 -3.209 -16.619 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.452 -4.454 -17.491 1.00 25.00 H new ATOM 369 N GLN B 4 -2.100 -2.374 -17.914 1.00 25.00 N ATOM 370 CA GLN B 4 -0.769 -2.911 -17.961 1.00 25.00 C ATOM 371 C GLN B 4 -0.152 -2.565 -16.628 1.00 25.00 C ATOM 372 O GLN B 4 -0.608 -1.666 -15.920 1.00 25.00 O ATOM 373 CB GLN B 4 0.018 -2.290 -19.129 1.00 25.00 C ATOM 374 CG GLN B 4 0.160 -0.774 -19.049 1.00 25.00 C ATOM 375 CD GLN B 4 0.565 -0.156 -20.367 1.00 25.00 C ATOM 376 OE1 GLN B 4 1.733 0.121 -20.611 1.00 25.00 O ATOM 377 NE2 GLN B 4 -0.403 0.089 -21.213 1.00 25.00 N ATOM 0 H GLN B 4 -2.234 -1.644 -17.214 1.00 25.00 H new ATOM 0 HA GLN B 4 -0.762 -3.988 -18.129 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.012 -2.736 -19.161 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -0.477 -2.549 -20.065 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.786 -0.341 -18.725 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.902 -0.522 -18.291 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -1.364 -0.156 -20.974 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -0.197 0.525 -22.112 1.00 25.00 H new ATOM 386 N HIS B 5 0.884 -3.298 -16.292 1.00 25.00 N ATOM 387 CA HIS B 5 1.723 -2.960 -15.142 1.00 25.00 C ATOM 388 C HIS B 5 2.454 -1.664 -15.516 1.00 25.00 C ATOM 389 O HIS B 5 2.881 -1.516 -16.659 1.00 25.00 O ATOM 390 CB HIS B 5 2.725 -4.084 -14.868 1.00 25.00 C ATOM 391 CG HIS B 5 2.091 -5.436 -14.756 1.00 25.00 C ATOM 392 ND1 HIS B 5 0.994 -5.696 -13.954 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.377 -6.627 -15.334 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.673 -6.980 -14.057 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.494 -7.555 -14.882 1.00 25.00 N ATOM 0 H HIS B 5 1.175 -4.137 -16.794 1.00 25.00 H new ATOM 0 HA HIS B 5 1.130 -2.832 -14.237 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.465 -4.104 -15.668 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.261 -3.865 -13.944 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.175 -6.809 -16.038 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -0.139 -7.467 -13.538 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.479 -8.540 -15.147 1.00 25.00 H new ATOM 404 N LEU B 6 2.555 -0.721 -14.590 1.00 25.00 N ATOM 405 CA LEU B 6 3.155 0.588 -14.876 1.00 25.00 C ATOM 406 C LEU B 6 4.101 1.011 -13.763 1.00 25.00 C ATOM 407 O LEU B 6 3.700 1.149 -12.616 1.00 25.00 O ATOM 408 CB LEU B 6 2.063 1.655 -15.012 1.00 25.00 C ATOM 409 CG LEU B 6 1.181 1.606 -16.268 1.00 25.00 C ATOM 410 CD1 LEU B 6 -0.006 2.536 -16.110 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.980 2.012 -17.510 1.00 25.00 C ATOM 0 H LEU B 6 2.230 -0.832 -13.630 1.00 25.00 H new ATOM 0 HA LEU B 6 3.711 0.496 -15.809 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.412 1.584 -14.140 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.541 2.634 -14.974 1.00 25.00 H new ATOM 0 HG LEU B 6 0.829 0.582 -16.393 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.624 2.493 -17.007 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.597 2.229 -15.247 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.348 3.556 -15.962 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.335 1.970 -18.388 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.356 3.027 -17.385 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.818 1.328 -17.643 1.00 25.00 H new ATOM 423 N CYS B 7 5.354 1.252 -14.116 1.00 25.00 N ATOM 424 CA CYS B 7 6.351 1.678 -13.143 1.00 25.00 C ATOM 425 C CYS B 7 7.302 2.660 -13.814 1.00 25.00 C ATOM 426 O CYS B 7 7.338 2.749 -15.043 1.00 25.00 O ATOM 427 CB CYS B 7 7.121 0.460 -12.624 1.00 25.00 C ATOM 428 SG CYS B 7 7.743 0.654 -10.923 1.00 25.00 S ATOM 0 H CYS B 7 5.706 1.160 -15.069 1.00 25.00 H new ATOM 0 HA CYS B 7 5.865 2.164 -12.298 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.471 -0.414 -12.666 1.00 25.00 H new ATOM 0 HB3 CYS B 7 7.962 0.264 -13.288 1.00 25.00 H new ATOM 433 N GLY B 8 8.069 3.394 -13.020 1.00 25.00 N ATOM 434 CA GLY B 8 9.024 4.342 -13.574 1.00 25.00 C ATOM 435 C GLY B 8 8.351 5.420 -14.402 1.00 25.00 C ATOM 436 O GLY B 8 7.235 5.842 -14.103 1.00 25.00 O ATOM 0 H GLY B 8 8.049 3.352 -12.001 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.584 4.807 -12.762 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.745 3.808 -14.193 1.00 25.00 H new ATOM 440 N SER B 9 9.010 5.834 -15.474 1.00 25.00 N ATOM 441 CA SER B 9 8.482 6.857 -16.373 1.00 25.00 C ATOM 442 C SER B 9 7.165 6.452 -17.035 1.00 25.00 C ATOM 443 O SER B 9 6.348 7.305 -17.358 1.00 25.00 O ATOM 444 CB SER B 9 9.525 7.125 -17.452 1.00 25.00 C ATOM 445 OG SER B 9 10.524 6.116 -17.397 1.00 25.00 O ATOM 0 H SER B 9 9.924 5.473 -15.747 1.00 25.00 H new ATOM 0 HA SER B 9 8.274 7.748 -15.780 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.054 7.134 -18.435 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.974 8.107 -17.304 1.00 25.00 H new ATOM 0 HG SER B 9 11.196 6.283 -18.090 1.00 25.00 H new ATOM 451 N HIS B 10 6.939 5.155 -17.213 1.00 25.00 N ATOM 452 CA HIS B 10 5.681 4.685 -17.804 1.00 25.00 C ATOM 453 C HIS B 10 4.502 5.049 -16.907 1.00 25.00 C ATOM 454 O HIS B 10 3.437 5.394 -17.398 1.00 25.00 O ATOM 455 CB HIS B 10 5.709 3.168 -18.022 1.00 25.00 C ATOM 456 CG HIS B 10 6.147 2.764 -19.395 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.259 2.394 -20.414 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.380 2.643 -19.954 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.960 2.086 -21.498 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.235 2.229 -21.242 1.00 25.00 N ATOM 0 H HIS B 10 7.596 4.416 -16.963 1.00 25.00 H new ATOM 0 HA HIS B 10 5.564 5.175 -18.770 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.379 2.717 -17.290 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.714 2.765 -17.835 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.319 2.842 -19.458 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.544 1.768 -22.442 1.00 25.00 H new ATOM 0 HE2 HIS B 10 7.995 2.058 -21.900 1.00 25.00 H new ATOM 469 N LEU B 11 4.705 4.999 -15.598 1.00 25.00 N ATOM 470 CA LEU B 11 3.646 5.352 -14.651 1.00 25.00 C ATOM 471 C LEU B 11 3.337 6.842 -14.760 1.00 25.00 C ATOM 472 O LEU B 11 2.185 7.242 -14.795 1.00 25.00 O ATOM 473 CB LEU B 11 4.081 5.006 -13.218 1.00 25.00 C ATOM 474 CG LEU B 11 3.042 5.219 -12.102 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.841 4.320 -12.288 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.677 4.929 -10.745 1.00 25.00 C ATOM 0 H LEU B 11 5.586 4.720 -15.165 1.00 25.00 H new ATOM 0 HA LEU B 11 2.748 4.782 -14.890 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.388 3.960 -13.200 1.00 25.00 H new ATOM 0 HB3 LEU B 11 4.962 5.601 -12.978 1.00 25.00 H new ATOM 0 HG LEU B 11 2.709 6.256 -12.148 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.127 4.496 -11.483 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.369 4.537 -13.246 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.160 3.278 -12.269 1.00 25.00 H new ATOM 0 HD21 LEU B 11 2.939 5.081 -9.958 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.027 3.897 -10.720 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.520 5.602 -10.586 1.00 25.00 H new ATOM 488 N VAL B 12 4.380 7.648 -14.853 1.00 25.00 N ATOM 489 CA VAL B 12 4.233 9.102 -14.952 1.00 25.00 C ATOM 490 C VAL B 12 3.508 9.492 -16.245 1.00 25.00 C ATOM 491 O VAL B 12 2.616 10.330 -16.241 1.00 25.00 O ATOM 492 CB VAL B 12 5.630 9.790 -14.904 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.503 11.304 -14.984 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.370 9.398 -13.615 1.00 25.00 C ATOM 0 H VAL B 12 5.347 7.324 -14.863 1.00 25.00 H new ATOM 0 HA VAL B 12 3.637 9.439 -14.104 1.00 25.00 H new ATOM 0 HB VAL B 12 6.200 9.449 -15.768 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.495 11.755 -14.948 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.013 11.579 -15.918 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.910 11.664 -14.143 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.345 9.885 -13.593 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.787 9.714 -12.750 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.504 8.317 -13.587 1.00 25.00 H new ATOM 504 N GLU B 13 3.864 8.850 -17.347 1.00 25.00 N ATOM 505 CA GLU B 13 3.230 9.130 -18.636 1.00 25.00 C ATOM 506 C GLU B 13 1.750 8.771 -18.604 1.00 25.00 C ATOM 507 O GLU B 13 0.925 9.441 -19.211 1.00 25.00 O ATOM 508 CB GLU B 13 3.925 8.340 -19.745 1.00 25.00 C ATOM 509 CG GLU B 13 5.256 8.945 -20.172 1.00 25.00 C ATOM 510 CD GLU B 13 5.084 10.261 -20.875 1.00 25.00 C ATOM 511 OE1 GLU B 13 4.449 10.390 -21.876 1.00 25.00 O ATOM 512 OE2 GLU B 13 5.684 11.246 -20.284 1.00 25.00 O ATOM 0 H GLU B 13 4.587 8.131 -17.380 1.00 25.00 H new ATOM 0 HA GLU B 13 3.325 10.197 -18.835 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.091 7.318 -19.404 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.265 8.284 -20.610 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.888 9.084 -19.295 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.775 8.249 -20.831 1.00 25.00 H new ATOM 520 N ALA B 14 1.411 7.722 -17.874 1.00 25.00 N ATOM 521 CA ALA B 14 0.022 7.306 -17.769 1.00 25.00 C ATOM 522 C ALA B 14 -0.776 8.311 -16.937 1.00 25.00 C ATOM 523 O ALA B 14 -1.936 8.582 -17.227 1.00 25.00 O ATOM 524 CB ALA B 14 -0.051 5.935 -17.148 1.00 25.00 C ATOM 0 H ALA B 14 2.071 7.147 -17.350 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.413 7.268 -18.768 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.093 5.626 -17.070 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.493 5.224 -17.770 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.394 5.962 -16.154 1.00 25.00 H new ATOM 530 N LEU B 15 -0.147 8.863 -15.914 1.00 25.00 N ATOM 531 CA LEU B 15 -0.808 9.834 -15.047 1.00 25.00 C ATOM 532 C LEU B 15 -1.161 11.109 -15.798 1.00 25.00 C ATOM 533 O LEU B 15 -2.234 11.676 -15.583 1.00 25.00 O ATOM 534 CB LEU B 15 0.090 10.172 -13.851 1.00 25.00 C ATOM 535 CG LEU B 15 0.172 9.095 -12.762 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.253 9.393 -11.728 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.158 8.989 -12.092 1.00 25.00 C ATOM 0 H LEU B 15 0.820 8.658 -15.660 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.735 9.382 -14.694 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.097 10.369 -14.219 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.270 11.096 -13.398 1.00 25.00 H new ATOM 0 HG LEU B 15 0.441 8.152 -13.238 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.269 8.600 -10.980 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.224 9.446 -12.221 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.040 10.346 -11.243 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.114 8.226 -11.315 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.417 9.948 -11.645 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.915 8.715 -12.827 1.00 25.00 H new ATOM 549 N TYR B 16 -0.302 11.514 -16.727 1.00 25.00 N ATOM 550 CA TYR B 16 -0.586 12.688 -17.557 1.00 25.00 C ATOM 551 C TYR B 16 -1.882 12.483 -18.329 1.00 25.00 C ATOM 552 O TYR B 16 -2.657 13.407 -18.496 1.00 25.00 O ATOM 553 CB TYR B 16 0.541 12.952 -18.565 1.00 25.00 C ATOM 554 CG TYR B 16 1.714 13.727 -18.002 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.578 15.088 -17.653 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.973 13.118 -17.838 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.680 15.822 -17.136 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.078 13.855 -17.332 1.00 25.00 C ATOM 559 CZ TYR B 16 3.918 15.195 -16.982 1.00 25.00 C ATOM 560 OH TYR B 16 4.989 15.892 -16.485 1.00 25.00 O ATOM 0 H TYR B 16 0.587 11.056 -16.926 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.672 13.544 -16.887 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.902 11.997 -18.947 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.132 13.501 -19.413 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.624 15.578 -17.780 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.101 12.078 -18.100 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.560 16.860 -16.863 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.040 13.378 -17.219 1.00 25.00 H new ATOM 0 HH TYR B 16 5.771 15.303 -16.443 1.00 25.00 H new ATOM 570 N LEU B 17 -2.120 11.270 -18.802 1.00 25.00 N ATOM 571 CA LEU B 17 -3.341 10.989 -19.550 1.00 25.00 C ATOM 572 C LEU B 17 -4.598 10.967 -18.689 1.00 25.00 C ATOM 573 O LEU B 17 -5.627 11.508 -19.064 1.00 25.00 O ATOM 574 CB LEU B 17 -3.252 9.631 -20.225 1.00 25.00 C ATOM 575 CG LEU B 17 -2.140 9.403 -21.258 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.099 7.914 -21.623 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.351 10.247 -22.514 1.00 25.00 C ATOM 0 H LEU B 17 -1.495 10.472 -18.685 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.421 11.803 -20.270 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.140 8.879 -19.444 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.206 9.441 -20.716 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.191 9.710 -20.819 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.312 7.741 -22.357 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.897 7.325 -20.728 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.059 7.616 -22.044 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.543 10.057 -23.220 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.304 9.984 -22.973 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.357 11.303 -22.246 1.00 25.00 H new ATOM 589 N VAL B 18 -4.533 10.248 -17.576 1.00 25.00 N ATOM 590 CA VAL B 18 -5.722 9.998 -16.754 1.00 25.00 C ATOM 591 C VAL B 18 -6.184 11.269 -16.069 1.00 25.00 C ATOM 592 O VAL B 18 -7.382 11.542 -15.969 1.00 25.00 O ATOM 593 CB VAL B 18 -5.425 8.900 -15.686 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.611 8.695 -14.727 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.113 7.586 -16.388 1.00 25.00 C ATOM 0 H VAL B 18 -3.676 9.827 -17.218 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.518 9.649 -17.412 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.571 9.231 -15.095 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.362 7.922 -14.000 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.823 9.629 -14.206 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.489 8.389 -15.295 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.905 6.817 -15.644 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.968 7.284 -16.993 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.242 7.715 -17.030 1.00 25.00 H new ATOM 605 N CYS B 19 -5.233 12.044 -15.584 1.00 25.00 N ATOM 606 CA CYS B 19 -5.564 13.238 -14.831 1.00 25.00 C ATOM 607 C CYS B 19 -5.467 14.508 -15.665 1.00 25.00 C ATOM 608 O CYS B 19 -5.982 15.559 -15.259 1.00 25.00 O ATOM 609 CB CYS B 19 -4.697 13.281 -13.584 1.00 25.00 C ATOM 610 SG CYS B 19 -5.091 11.831 -12.555 1.00 25.00 S ATOM 0 H CYS B 19 -4.234 11.871 -15.696 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.611 13.191 -14.532 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.642 13.277 -13.856 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.879 14.201 -13.028 1.00 25.00 H new ATOM 615 N GLY B 20 -4.898 14.416 -16.859 1.00 25.00 N ATOM 616 CA GLY B 20 -4.842 15.576 -17.728 1.00 25.00 C ATOM 617 C GLY B 20 -4.188 16.789 -17.088 1.00 25.00 C ATOM 618 O GLY B 20 -3.210 16.695 -16.347 1.00 25.00 O ATOM 0 H GLY B 20 -4.478 13.568 -17.239 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.294 15.314 -18.633 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -5.855 15.839 -18.033 1.00 25.00 H new ATOM 622 N GLU B 21 -4.760 17.949 -17.378 1.00 25.00 N ATOM 623 CA GLU B 21 -4.226 19.229 -16.916 1.00 25.00 C ATOM 624 C GLU B 21 -4.330 19.514 -15.412 1.00 25.00 C ATOM 625 O GLU B 21 -3.794 20.514 -14.952 1.00 25.00 O ATOM 626 CB GLU B 21 -4.906 20.367 -17.697 1.00 25.00 C ATOM 627 CG GLU B 21 -6.439 20.487 -17.525 1.00 25.00 C ATOM 628 CD GLU B 21 -6.836 21.062 -16.193 1.00 25.00 C ATOM 629 OE1 GLU B 21 -7.504 20.474 -15.393 1.00 25.00 O ATOM 630 OE2 GLU B 21 -6.398 22.253 -15.992 1.00 25.00 O ATOM 0 H GLU B 21 -5.607 18.033 -17.940 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.155 19.168 -17.108 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -4.452 21.310 -17.394 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.689 20.234 -18.757 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -6.841 21.115 -18.320 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -6.890 19.501 -17.639 1.00 25.00 H new ATOM 638 N ARG B 22 -5.015 18.675 -14.643 1.00 25.00 N ATOM 639 CA ARG B 22 -5.170 18.951 -13.208 1.00 25.00 C ATOM 640 C ARG B 22 -3.883 18.658 -12.437 1.00 25.00 C ATOM 641 O ARG B 22 -3.720 19.089 -11.301 1.00 25.00 O ATOM 642 CB ARG B 22 -6.347 18.158 -12.625 1.00 25.00 C ATOM 643 CG ARG B 22 -5.977 16.790 -12.072 1.00 25.00 C ATOM 644 CD ARG B 22 -7.202 15.960 -11.802 1.00 25.00 C ATOM 645 NE ARG B 22 -7.759 15.417 -13.048 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.801 14.602 -13.137 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.466 14.200 -12.081 1.00 25.00 N ATOM 648 NH2 ARG B 22 -9.172 14.175 -14.311 1.00 25.00 N ATOM 0 H ARG B 22 -5.463 17.819 -14.971 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.384 20.014 -13.099 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.805 18.745 -11.829 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -7.102 18.030 -13.401 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -5.332 16.271 -12.781 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -5.406 16.910 -11.151 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -6.949 15.143 -11.127 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -7.954 16.568 -11.299 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.305 15.690 -13.920 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.186 14.515 -11.152 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.263 13.573 -12.189 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.663 14.468 -15.145 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.972 13.548 -14.396 1.00 25.00 H new ATOM 662 N GLY B 23 -2.971 17.933 -13.071 1.00 25.00 N ATOM 663 CA GLY B 23 -1.715 17.582 -12.435 1.00 25.00 C ATOM 664 C GLY B 23 -1.832 16.344 -11.564 1.00 25.00 C ATOM 665 O GLY B 23 -2.904 15.753 -11.438 1.00 25.00 O ATOM 0 H GLY B 23 -3.080 17.579 -14.021 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.958 17.414 -13.201 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.373 18.419 -11.827 1.00 25.00 H new ATOM 669 N PHE B 24 -0.703 15.933 -11.003 1.00 25.00 N ATOM 670 CA PHE B 24 -0.602 14.739 -10.168 1.00 25.00 C ATOM 671 C PHE B 24 0.760 14.836 -9.504 1.00 25.00 C ATOM 672 O PHE B 24 1.517 15.758 -9.812 1.00 25.00 O ATOM 673 CB PHE B 24 -0.681 13.472 -11.022 1.00 25.00 C ATOM 674 CG PHE B 24 0.372 13.391 -12.078 1.00 25.00 C ATOM 675 CD1 PHE B 24 1.624 12.830 -11.791 1.00 25.00 C ATOM 676 CD2 PHE B 24 0.113 13.857 -13.376 1.00 25.00 C ATOM 677 CE1 PHE B 24 2.613 12.729 -12.777 1.00 25.00 C ATOM 678 CE2 PHE B 24 1.097 13.765 -14.379 1.00 25.00 C ATOM 679 CZ PHE B 24 2.352 13.198 -14.083 1.00 25.00 C ATOM 0 H PHE B 24 0.183 16.426 -11.116 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.414 14.683 -9.443 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.598 12.601 -10.372 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.662 13.425 -11.495 1.00 25.00 H new ATOM 0 HD1 PHE B 24 1.829 12.470 -10.794 1.00 25.00 H new ATOM 0 HD2 PHE B 24 -0.849 14.290 -13.608 1.00 25.00 H new ATOM 0 HE1 PHE B 24 3.572 12.294 -12.539 1.00 25.00 H new ATOM 0 HE2 PHE B 24 0.890 14.129 -15.374 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.109 13.123 -14.849 1.00 25.00 H new ATOM 689 N PHE B 25 1.113 13.871 -8.664 1.00 25.00 N ATOM 690 CA PHE B 25 2.451 13.831 -8.077 1.00 25.00 C ATOM 691 C PHE B 25 3.074 12.453 -8.279 1.00 25.00 C ATOM 692 O PHE B 25 2.387 11.474 -8.577 1.00 25.00 O ATOM 693 CB PHE B 25 2.416 14.200 -6.587 1.00 25.00 C ATOM 694 CG PHE B 25 1.829 13.130 -5.705 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.445 13.076 -5.468 1.00 25.00 C ATOM 696 CD2 PHE B 25 2.665 12.177 -5.088 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.110 12.072 -4.636 1.00 25.00 C ATOM 698 CE2 PHE B 25 2.124 11.171 -4.252 1.00 25.00 C ATOM 699 CZ PHE B 25 0.732 11.121 -4.026 1.00 25.00 C ATOM 0 H PHE B 25 0.499 13.110 -8.374 1.00 25.00 H new ATOM 0 HA PHE B 25 3.068 14.571 -8.586 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.431 14.416 -6.253 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.838 15.116 -6.463 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.204 13.808 -5.925 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.731 12.215 -5.255 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -1.177 12.036 -4.470 1.00 25.00 H new ATOM 0 HE2 PHE B 25 2.775 10.444 -3.789 1.00 25.00 H new ATOM 0 HZ PHE B 25 0.314 10.357 -3.388 1.00 25.00 H new ATOM 709 N TYR B 26 4.386 12.390 -8.126 1.00 25.00 N ATOM 710 CA TYR B 26 5.141 11.152 -8.276 1.00 25.00 C ATOM 711 C TYR B 26 6.209 11.193 -7.193 1.00 25.00 C ATOM 712 O TYR B 26 6.518 12.265 -6.690 1.00 25.00 O ATOM 713 CB TYR B 26 5.780 11.082 -9.670 1.00 25.00 C ATOM 714 CG TYR B 26 6.645 9.857 -9.854 1.00 25.00 C ATOM 715 CD1 TYR B 26 6.063 8.583 -10.003 1.00 25.00 C ATOM 716 CD2 TYR B 26 8.053 9.956 -9.848 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.872 7.427 -10.135 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.866 8.799 -9.978 1.00 25.00 C ATOM 719 CZ TYR B 26 8.265 7.545 -10.116 1.00 25.00 C ATOM 720 OH TYR B 26 9.031 6.412 -10.229 1.00 25.00 O ATOM 0 H TYR B 26 4.962 13.199 -7.893 1.00 25.00 H new ATOM 0 HA TYR B 26 4.505 10.272 -8.177 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.995 11.084 -10.426 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.383 11.975 -9.834 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.987 8.486 -10.017 1.00 25.00 H new ATOM 0 HD2 TYR B 26 8.518 10.925 -9.743 1.00 25.00 H new ATOM 0 HE1 TYR B 26 6.413 6.456 -10.250 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.942 8.888 -9.970 1.00 25.00 H new ATOM 0 HH TYR B 26 9.980 6.655 -10.200 1.00 25.00 H new