USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 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= -0.0331 K(o=-0.033,f=-1.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.586 X(o=-0.59,f=-0.18) USER MOD Single : A 19 TYR OH : rot -108:sc= 0.00215 USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : B 5 HIS : no HD1:sc= -0.996 X(o=-1,f=-0.62) USER MOD Single : B 9 SER OG : rot 180:sc= 0.147 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 10 N ILE A 2 -5.263 3.752 0.716 1.00 0.00 N ATOM 11 CA ILE A 2 -4.108 3.201 -0.050 1.00 0.00 C ATOM 12 C ILE A 2 -4.004 3.911 -1.403 1.00 0.00 C ATOM 13 O ILE A 2 -2.926 4.177 -1.893 1.00 0.00 O ATOM 14 CB ILE A 2 -4.315 1.700 -0.272 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.335 1.195 -1.336 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.747 1.444 -0.740 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.904 1.303 -0.805 1.00 0.00 C ATOM 0 HA ILE A 2 -3.188 3.362 0.513 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.137 1.171 0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.562 0.160 -1.592 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.440 1.780 -2.250 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.893 0.375 -0.898 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.446 1.798 0.018 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.925 1.976 -1.674 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.207 0.944 -1.562 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.680 2.344 -0.571 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.804 0.699 0.097 1.00 0.00 H new ATOM 29 N VAL A 3 -5.117 4.214 -2.013 1.00 0.00 N ATOM 30 CA VAL A 3 -5.080 4.896 -3.337 1.00 0.00 C ATOM 31 C VAL A 3 -4.596 6.337 -3.167 1.00 0.00 C ATOM 32 O VAL A 3 -3.412 6.595 -3.131 1.00 0.00 O ATOM 33 CB VAL A 3 -6.478 4.889 -3.944 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.471 5.670 -5.259 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.894 3.445 -4.207 1.00 0.00 C ATOM 0 H VAL A 3 -6.051 4.019 -1.651 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.392 4.369 -3.998 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.182 5.357 -3.256 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.472 5.664 -5.691 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.164 6.699 -5.070 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.772 5.205 -5.955 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.893 3.428 -4.642 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.189 2.984 -4.899 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.897 2.890 -3.269 1.00 0.00 H new ATOM 45 N GLU A 4 -5.495 7.281 -3.067 1.00 0.00 N ATOM 46 CA GLU A 4 -5.059 8.695 -2.905 1.00 0.00 C ATOM 47 C GLU A 4 -3.948 8.759 -1.861 1.00 0.00 C ATOM 48 O GLU A 4 -3.032 9.549 -1.966 1.00 0.00 O ATOM 49 CB GLU A 4 -6.243 9.561 -2.459 1.00 0.00 C ATOM 50 CG GLU A 4 -7.186 8.741 -1.573 1.00 0.00 C ATOM 51 CD GLU A 4 -7.476 9.515 -0.286 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.567 10.159 0.212 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.601 9.450 0.181 1.00 0.00 O ATOM 0 H GLU A 4 -6.504 7.134 -3.090 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.688 9.073 -3.858 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.882 10.432 -1.912 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.781 9.933 -3.331 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.115 8.536 -2.104 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.735 7.777 -1.337 1.00 0.00 H new ATOM 60 N GLN A 5 -4.005 7.921 -0.866 1.00 0.00 N ATOM 61 CA GLN A 5 -2.933 7.933 0.162 1.00 0.00 C ATOM 62 C GLN A 5 -1.603 7.646 -0.531 1.00 0.00 C ATOM 63 O GLN A 5 -0.577 8.198 -0.185 1.00 0.00 O ATOM 64 CB GLN A 5 -3.214 6.854 1.210 1.00 0.00 C ATOM 65 CG GLN A 5 -4.574 7.117 1.856 1.00 0.00 C ATOM 66 CD GLN A 5 -4.563 6.608 3.299 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.746 5.785 3.658 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.441 7.069 4.146 1.00 0.00 N ATOM 0 H GLN A 5 -4.743 7.232 -0.721 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.896 8.903 0.658 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.204 5.868 0.745 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.432 6.856 1.969 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.797 8.184 1.838 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.360 6.618 1.289 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.127 7.761 3.844 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.442 6.738 5.111 1.00 0.00 H new ATOM 77 N CYS A 6 -1.617 6.791 -1.520 1.00 0.00 N ATOM 78 CA CYS A 6 -0.355 6.477 -2.245 1.00 0.00 C ATOM 79 C CYS A 6 -0.371 7.153 -3.621 1.00 0.00 C ATOM 80 O CYS A 6 0.610 7.139 -4.336 1.00 0.00 O ATOM 81 CB CYS A 6 -0.228 4.962 -2.420 1.00 0.00 C ATOM 82 SG CYS A 6 -0.007 4.187 -0.799 1.00 0.00 S ATOM 0 H CYS A 6 -2.446 6.299 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 6 0.494 6.847 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.119 4.565 -2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.619 4.729 -3.065 1.00 0.00 H new ATOM 87 N CYS A 7 -1.476 7.739 -4.002 1.00 0.00 N ATOM 88 CA CYS A 7 -1.540 8.405 -5.333 1.00 0.00 C ATOM 89 C CYS A 7 -1.363 9.913 -5.160 1.00 0.00 C ATOM 90 O CYS A 7 -0.477 10.514 -5.737 1.00 0.00 O ATOM 91 CB CYS A 7 -2.898 8.124 -5.979 1.00 0.00 C ATOM 92 SG CYS A 7 -2.992 8.968 -7.578 1.00 0.00 S ATOM 0 H CYS A 7 -2.333 7.784 -3.450 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.745 8.017 -5.970 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.034 7.051 -6.114 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.701 8.467 -5.327 1.00 0.00 H new ATOM 97 N THR A 8 -2.196 10.532 -4.370 1.00 0.00 N ATOM 98 CA THR A 8 -2.071 12.001 -4.160 1.00 0.00 C ATOM 99 C THR A 8 -0.655 12.324 -3.675 1.00 0.00 C ATOM 100 O THR A 8 -0.199 13.447 -3.756 1.00 0.00 O ATOM 101 CB THR A 8 -3.100 12.456 -3.121 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.259 13.866 -3.201 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.626 12.073 -1.719 1.00 0.00 C ATOM 0 H THR A 8 -2.958 10.084 -3.861 1.00 0.00 H new ATOM 0 HA THR A 8 -2.256 12.526 -5.097 1.00 0.00 H new ATOM 0 HB THR A 8 -4.054 11.969 -3.321 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.918 14.159 -2.538 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.362 12.399 -0.984 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.507 10.991 -1.658 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.670 12.555 -1.514 1.00 0.00 H new ATOM 111 N SER A 9 0.043 11.342 -3.178 1.00 0.00 N ATOM 112 CA SER A 9 1.430 11.578 -2.692 1.00 0.00 C ATOM 113 C SER A 9 2.281 10.343 -2.990 1.00 0.00 C ATOM 114 O SER A 9 1.801 9.362 -3.523 1.00 0.00 O ATOM 115 CB SER A 9 1.409 11.831 -1.184 1.00 0.00 C ATOM 116 OG SER A 9 1.560 13.224 -0.940 1.00 0.00 O ATOM 0 H SER A 9 -0.289 10.382 -3.087 1.00 0.00 H new ATOM 0 HA SER A 9 1.852 12.447 -3.196 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.472 11.475 -0.757 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.212 11.276 -0.699 1.00 0.00 H new ATOM 0 HG SER A 9 1.545 13.390 0.026 1.00 0.00 H new ATOM 122 N ILE A 10 3.541 10.378 -2.654 1.00 0.00 N ATOM 123 CA ILE A 10 4.414 9.203 -2.923 1.00 0.00 C ATOM 124 C ILE A 10 4.197 8.146 -1.838 1.00 0.00 C ATOM 125 O ILE A 10 3.956 8.463 -0.689 1.00 0.00 O ATOM 126 CB ILE A 10 5.875 9.650 -2.923 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.010 10.931 -3.752 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.742 8.551 -3.537 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.488 11.209 -4.034 1.00 0.00 C ATOM 0 H ILE A 10 4.003 11.169 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 10 4.165 8.776 -3.894 1.00 0.00 H new ATOM 0 HB ILE A 10 6.201 9.840 -1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.464 10.828 -4.690 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.568 11.771 -3.216 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.785 8.868 -3.538 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.641 7.638 -2.951 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.419 8.362 -4.561 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.581 12.121 -4.624 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.022 11.331 -3.091 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.916 10.374 -4.588 1.00 0.00 H new ATOM 141 N CYS A 11 4.278 6.893 -2.193 1.00 0.00 N ATOM 142 CA CYS A 11 4.073 5.816 -1.184 1.00 0.00 C ATOM 143 C CYS A 11 5.273 4.867 -1.196 1.00 0.00 C ATOM 144 O CYS A 11 5.995 4.777 -2.169 1.00 0.00 O ATOM 145 CB CYS A 11 2.804 5.033 -1.528 1.00 0.00 C ATOM 146 SG CYS A 11 1.704 4.996 -0.091 1.00 0.00 S ATOM 0 H CYS A 11 4.477 6.568 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 11 3.972 6.261 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.297 5.496 -2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.062 4.017 -1.828 1.00 0.00 H new ATOM 151 N SER A 12 5.493 4.155 -0.123 1.00 0.00 N ATOM 152 CA SER A 12 6.643 3.214 -0.076 1.00 0.00 C ATOM 153 C SER A 12 6.143 1.816 0.287 1.00 0.00 C ATOM 154 O SER A 12 5.248 1.658 1.093 1.00 0.00 O ATOM 155 CB SER A 12 7.649 3.685 0.974 1.00 0.00 C ATOM 156 OG SER A 12 7.896 5.074 0.800 1.00 0.00 O ATOM 0 H SER A 12 4.924 4.186 0.723 1.00 0.00 H new ATOM 0 HA SER A 12 7.127 3.185 -1.052 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.262 3.496 1.975 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.579 3.124 0.880 1.00 0.00 H new ATOM 0 HG SER A 12 8.540 5.379 1.473 1.00 0.00 H new ATOM 162 N LEU A 13 6.712 0.798 -0.299 1.00 0.00 N ATOM 163 CA LEU A 13 6.260 -0.583 0.023 1.00 0.00 C ATOM 164 C LEU A 13 6.127 -0.719 1.537 1.00 0.00 C ATOM 165 O LEU A 13 5.348 -1.504 2.033 1.00 0.00 O ATOM 166 CB LEU A 13 7.270 -1.613 -0.492 1.00 0.00 C ATOM 167 CG LEU A 13 7.869 -1.136 -1.815 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.229 -0.491 -1.553 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.044 -2.329 -2.754 1.00 0.00 C ATOM 0 H LEU A 13 7.466 0.863 -0.983 1.00 0.00 H new ATOM 0 HA LEU A 13 5.300 -0.765 -0.459 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.061 -1.759 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.781 -2.577 -0.631 1.00 0.00 H new ATOM 0 HG LEU A 13 7.202 -0.406 -2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.658 -0.150 -2.495 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.105 0.359 -0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.896 -1.221 -1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.471 -1.990 -3.698 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.711 -3.058 -2.295 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.074 -2.791 -2.940 1.00 0.00 H new ATOM 181 N TYR A 14 6.880 0.045 2.279 1.00 0.00 N ATOM 182 CA TYR A 14 6.787 -0.040 3.758 1.00 0.00 C ATOM 183 C TYR A 14 5.313 -0.038 4.159 1.00 0.00 C ATOM 184 O TYR A 14 4.825 -0.962 4.781 1.00 0.00 O ATOM 185 CB TYR A 14 7.492 1.165 4.387 1.00 0.00 C ATOM 186 CG TYR A 14 8.914 0.761 4.801 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.848 0.327 3.833 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.309 0.816 6.154 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.143 -0.041 4.217 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.608 0.447 6.527 1.00 0.00 C ATOM 191 CZ TYR A 14 11.522 0.020 5.560 1.00 0.00 C ATOM 192 OH TYR A 14 12.800 -0.342 5.933 1.00 0.00 O ATOM 0 H TYR A 14 7.554 0.723 1.923 1.00 0.00 H new ATOM 0 HA TYR A 14 7.265 -0.955 4.108 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.528 1.991 3.677 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.934 1.515 5.255 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.561 0.279 2.793 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.607 1.144 6.906 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.851 -0.373 3.472 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.904 0.493 7.565 1.00 0.00 H new ATOM 0 HH TYR A 14 12.899 -0.240 6.903 1.00 0.00 H new ATOM 202 N GLN A 15 4.596 0.990 3.795 1.00 0.00 N ATOM 203 CA GLN A 15 3.150 1.050 4.146 1.00 0.00 C ATOM 204 C GLN A 15 2.386 0.030 3.300 1.00 0.00 C ATOM 205 O GLN A 15 1.648 -0.787 3.814 1.00 0.00 O ATOM 206 CB GLN A 15 2.613 2.455 3.862 1.00 0.00 C ATOM 207 CG GLN A 15 3.436 3.483 4.642 1.00 0.00 C ATOM 208 CD GLN A 15 2.807 4.868 4.484 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.761 5.140 5.041 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.403 5.762 3.744 1.00 0.00 N ATOM 0 H GLN A 15 4.949 1.790 3.270 1.00 0.00 H new ATOM 0 HA GLN A 15 3.019 0.821 5.204 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.665 2.667 2.794 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.564 2.520 4.149 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.476 3.208 5.696 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.463 3.495 4.277 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.281 5.534 3.277 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.991 6.689 3.633 1.00 0.00 H new ATOM 219 N LEU A 16 2.562 0.067 2.008 1.00 0.00 N ATOM 220 CA LEU A 16 1.853 -0.898 1.130 1.00 0.00 C ATOM 221 C LEU A 16 2.138 -2.326 1.596 1.00 0.00 C ATOM 222 O LEU A 16 1.413 -3.247 1.281 1.00 0.00 O ATOM 223 CB LEU A 16 2.354 -0.720 -0.300 1.00 0.00 C ATOM 224 CG LEU A 16 1.185 -0.364 -1.209 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.985 1.151 -1.227 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.490 -0.848 -2.621 1.00 0.00 C ATOM 0 H LEU A 16 3.169 0.728 1.523 1.00 0.00 H new ATOM 0 HA LEU A 16 0.779 -0.717 1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.109 0.065 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.831 -1.637 -0.646 1.00 0.00 H new ATOM 0 HG LEU A 16 0.278 -0.841 -0.838 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.148 1.400 -1.879 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.775 1.502 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.889 1.633 -1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.658 -0.597 -3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.398 -0.365 -2.983 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.633 -1.929 -2.612 1.00 0.00 H new ATOM 238 N GLU A 17 3.190 -2.516 2.341 1.00 0.00 N ATOM 239 CA GLU A 17 3.520 -3.886 2.824 1.00 0.00 C ATOM 240 C GLU A 17 2.422 -4.355 3.771 1.00 0.00 C ATOM 241 O GLU A 17 2.051 -5.511 3.790 1.00 0.00 O ATOM 242 CB GLU A 17 4.863 -3.869 3.555 1.00 0.00 C ATOM 243 CG GLU A 17 5.935 -4.487 2.655 1.00 0.00 C ATOM 244 CD GLU A 17 6.732 -5.525 3.447 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.674 -5.136 4.117 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.386 -6.693 3.371 1.00 0.00 O ATOM 0 H GLU A 17 3.835 -1.783 2.636 1.00 0.00 H new ATOM 0 HA GLU A 17 3.590 -4.567 1.976 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.136 -2.846 3.816 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.789 -4.427 4.488 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.470 -4.955 1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.601 -3.710 2.280 1.00 0.00 H new ATOM 253 N ASN A 18 1.889 -3.457 4.543 1.00 0.00 N ATOM 254 CA ASN A 18 0.799 -3.832 5.481 1.00 0.00 C ATOM 255 C ASN A 18 -0.466 -4.128 4.672 1.00 0.00 C ATOM 256 O ASN A 18 -1.465 -4.573 5.201 1.00 0.00 O ATOM 257 CB ASN A 18 0.528 -2.674 6.443 1.00 0.00 C ATOM 258 CG ASN A 18 1.300 -2.898 7.746 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.959 -2.004 8.236 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.243 -4.064 8.329 1.00 0.00 N ATOM 0 H ASN A 18 2.162 -2.474 4.566 1.00 0.00 H new ATOM 0 HA ASN A 18 1.091 -4.712 6.054 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.830 -1.731 5.987 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.540 -2.601 6.649 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.753 -4.225 9.198 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.689 -4.814 7.916 1.00 0.00 H new ATOM 267 N TYR A 19 -0.428 -3.879 3.388 1.00 0.00 N ATOM 268 CA TYR A 19 -1.624 -4.140 2.542 1.00 0.00 C ATOM 269 C TYR A 19 -1.525 -5.536 1.925 1.00 0.00 C ATOM 270 O TYR A 19 -2.515 -6.109 1.519 1.00 0.00 O ATOM 271 CB TYR A 19 -1.698 -3.095 1.427 1.00 0.00 C ATOM 272 CG TYR A 19 -2.528 -1.900 1.913 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.918 -2.032 2.130 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.916 -0.652 2.153 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.670 -0.939 2.576 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.678 0.435 2.598 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.051 0.293 2.809 1.00 0.00 C ATOM 278 OH TYR A 19 -4.797 1.368 3.247 1.00 0.00 O ATOM 0 H TYR A 19 0.381 -3.506 2.892 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.521 -4.081 3.158 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.695 -2.769 1.150 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.150 -3.529 0.535 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.402 -2.981 1.951 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.854 -0.534 1.993 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.732 -1.048 2.741 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.202 1.387 2.779 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.892 2.018 2.520 1.00 0.00 H new ATOM 288 N CYS A 20 -0.345 -6.093 1.849 1.00 0.00 N ATOM 289 CA CYS A 20 -0.217 -7.452 1.255 1.00 0.00 C ATOM 290 C CYS A 20 -1.316 -8.348 1.825 1.00 0.00 C ATOM 291 O CYS A 20 -1.253 -8.785 2.956 1.00 0.00 O ATOM 292 CB CYS A 20 1.146 -8.063 1.586 1.00 0.00 C ATOM 293 SG CYS A 20 1.133 -9.770 1.016 1.00 0.00 S ATOM 0 H CYS A 20 0.526 -5.670 2.169 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.311 -7.372 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.945 -7.503 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.334 -8.019 2.659 1.00 0.00 H new ATOM 366 N GLN B 4 7.905 7.027 -5.450 1.00 0.00 N ATOM 367 CA GLN B 4 7.154 7.243 -6.718 1.00 0.00 C ATOM 368 C GLN B 4 5.654 7.297 -6.420 1.00 0.00 C ATOM 369 O GLN B 4 5.220 7.026 -5.318 1.00 0.00 O ATOM 370 CB GLN B 4 7.441 6.092 -7.685 1.00 0.00 C ATOM 371 CG GLN B 4 8.008 6.652 -8.991 1.00 0.00 C ATOM 372 CD GLN B 4 7.762 5.654 -10.125 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.657 4.467 -9.892 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.664 6.090 -11.350 1.00 0.00 N ATOM 0 HA GLN B 4 7.469 8.184 -7.170 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.150 5.395 -7.238 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.527 5.533 -7.883 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.537 7.607 -9.224 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.076 6.841 -8.884 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.752 7.087 -11.545 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.499 5.434 -12.113 1.00 0.00 H new ATOM 383 N HIS B 5 4.857 7.647 -7.394 1.00 0.00 N ATOM 384 CA HIS B 5 3.388 7.718 -7.161 1.00 0.00 C ATOM 385 C HIS B 5 2.769 6.335 -7.368 1.00 0.00 C ATOM 386 O HIS B 5 3.337 5.482 -8.021 1.00 0.00 O ATOM 387 CB HIS B 5 2.763 8.710 -8.144 1.00 0.00 C ATOM 388 CG HIS B 5 2.622 10.052 -7.479 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.598 10.543 -6.638 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.624 10.985 -7.537 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.172 11.742 -6.215 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.969 12.055 -6.739 1.00 0.00 N ATOM 0 H HIS B 5 5.160 7.886 -8.338 1.00 0.00 H new ATOM 0 HA HIS B 5 3.199 8.050 -6.140 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.385 8.797 -9.035 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.788 8.349 -8.471 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.715 10.898 -8.113 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.724 12.378 -5.539 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.428 12.905 -6.579 1.00 0.00 H new ATOM 400 N LEU B 6 1.610 6.106 -6.815 1.00 0.00 N ATOM 401 CA LEU B 6 0.957 4.777 -6.974 1.00 0.00 C ATOM 402 C LEU B 6 -0.471 4.964 -7.491 1.00 0.00 C ATOM 403 O LEU B 6 -1.431 4.643 -6.819 1.00 0.00 O ATOM 404 CB LEU B 6 0.922 4.064 -5.620 1.00 0.00 C ATOM 405 CG LEU B 6 2.351 3.805 -5.140 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.158 3.146 -6.261 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.011 5.131 -4.754 1.00 0.00 C ATOM 0 H LEU B 6 1.087 6.783 -6.259 1.00 0.00 H new ATOM 0 HA LEU B 6 1.522 4.178 -7.688 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.387 4.673 -4.891 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.381 3.122 -5.707 1.00 0.00 H new ATOM 0 HG LEU B 6 2.325 3.145 -4.273 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.176 2.962 -5.917 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.692 2.200 -6.537 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.182 3.806 -7.128 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.029 4.945 -4.412 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.034 5.792 -5.621 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.440 5.602 -3.954 1.00 0.00 H new ATOM 419 N CYS B 7 -0.617 5.478 -8.681 1.00 0.00 N ATOM 420 CA CYS B 7 -1.980 5.682 -9.240 1.00 0.00 C ATOM 421 C CYS B 7 -2.222 4.678 -10.369 1.00 0.00 C ATOM 422 O CYS B 7 -1.311 4.287 -11.072 1.00 0.00 O ATOM 423 CB CYS B 7 -2.101 7.105 -9.788 1.00 0.00 C ATOM 424 SG CYS B 7 -1.394 8.273 -8.599 1.00 0.00 S ATOM 0 H CYS B 7 0.150 5.765 -9.289 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.721 5.533 -8.454 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.582 7.183 -10.743 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.148 7.347 -9.973 1.00 0.00 H new ATOM 429 N GLY B 8 -3.444 4.258 -10.551 1.00 0.00 N ATOM 430 CA GLY B 8 -3.744 3.281 -11.635 1.00 0.00 C ATOM 431 C GLY B 8 -2.972 1.984 -11.387 1.00 0.00 C ATOM 432 O GLY B 8 -3.106 1.357 -10.354 1.00 0.00 O ATOM 0 H GLY B 8 -4.248 4.550 -9.995 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.814 3.078 -11.669 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.468 3.700 -12.603 1.00 0.00 H new ATOM 436 N SER B 9 -2.166 1.574 -12.328 1.00 0.00 N ATOM 437 CA SER B 9 -1.391 0.316 -12.145 1.00 0.00 C ATOM 438 C SER B 9 -0.343 0.510 -11.049 1.00 0.00 C ATOM 439 O SER B 9 -0.172 -0.332 -10.190 1.00 0.00 O ATOM 440 CB SER B 9 -0.691 -0.052 -13.452 1.00 0.00 C ATOM 441 OG SER B 9 -0.652 1.086 -14.302 1.00 0.00 O ATOM 0 H SER B 9 -2.011 2.055 -13.214 1.00 0.00 H new ATOM 0 HA SER B 9 -2.073 -0.484 -11.859 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.321 -0.403 -13.249 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.220 -0.869 -13.943 1.00 0.00 H new ATOM 0 HG SER B 9 -0.202 0.853 -15.141 1.00 0.00 H new ATOM 447 N ASP B 10 0.360 1.611 -11.066 1.00 0.00 N ATOM 448 CA ASP B 10 1.393 1.846 -10.017 1.00 0.00 C ATOM 449 C ASP B 10 0.812 1.463 -8.658 1.00 0.00 C ATOM 450 O ASP B 10 1.517 1.034 -7.765 1.00 0.00 O ATOM 451 CB ASP B 10 1.792 3.323 -10.005 1.00 0.00 C ATOM 452 CG ASP B 10 2.074 3.788 -11.436 1.00 0.00 C ATOM 453 OD1 ASP B 10 3.016 3.285 -12.026 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.344 4.639 -11.916 1.00 0.00 O ATOM 0 H ASP B 10 0.264 2.354 -11.758 1.00 0.00 H new ATOM 0 HA ASP B 10 2.275 1.241 -10.228 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.994 3.923 -9.567 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.676 3.467 -9.384 1.00 0.00 H new ATOM 459 N LEU B 11 -0.474 1.606 -8.500 1.00 0.00 N ATOM 460 CA LEU B 11 -1.112 1.244 -7.207 1.00 0.00 C ATOM 461 C LEU B 11 -1.207 -0.279 -7.105 1.00 0.00 C ATOM 462 O LEU B 11 -0.958 -0.856 -6.065 1.00 0.00 O ATOM 463 CB LEU B 11 -2.514 1.853 -7.147 1.00 0.00 C ATOM 464 CG LEU B 11 -3.086 1.710 -5.734 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.037 2.133 -4.705 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.317 2.607 -5.597 1.00 0.00 C ATOM 0 H LEU B 11 -1.111 1.959 -9.214 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.516 1.628 -6.379 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.475 2.906 -7.428 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.167 1.356 -7.865 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.363 0.670 -5.560 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.449 2.029 -3.701 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.156 1.499 -4.802 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.757 3.172 -4.877 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.729 2.509 -4.592 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.033 3.644 -5.773 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.068 2.308 -6.328 1.00 0.00 H new ATOM 478 N VAL B 12 -1.556 -0.937 -8.178 1.00 0.00 N ATOM 479 CA VAL B 12 -1.653 -2.421 -8.132 1.00 0.00 C ATOM 480 C VAL B 12 -0.256 -3.018 -8.338 1.00 0.00 C ATOM 481 O VAL B 12 0.050 -4.086 -7.849 1.00 0.00 O ATOM 482 CB VAL B 12 -2.632 -2.904 -9.220 1.00 0.00 C ATOM 483 CG1 VAL B 12 -1.880 -3.382 -10.469 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.466 -4.058 -8.665 1.00 0.00 C ATOM 0 H VAL B 12 -1.777 -0.512 -9.079 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.032 -2.748 -7.164 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.274 -2.070 -9.502 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.596 -3.717 -11.219 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.288 -2.561 -10.874 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.221 -4.208 -10.203 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.161 -4.405 -9.429 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.807 -4.877 -8.375 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.025 -3.717 -7.794 1.00 0.00 H new ATOM 494 N GLU B 13 0.594 -2.327 -9.051 1.00 0.00 N ATOM 495 CA GLU B 13 1.967 -2.844 -9.280 1.00 0.00 C ATOM 496 C GLU B 13 2.718 -2.819 -7.957 1.00 0.00 C ATOM 497 O GLU B 13 3.509 -3.690 -7.657 1.00 0.00 O ATOM 498 CB GLU B 13 2.680 -1.959 -10.302 1.00 0.00 C ATOM 499 CG GLU B 13 4.070 -2.524 -10.580 1.00 0.00 C ATOM 500 CD GLU B 13 4.503 -2.147 -11.998 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.979 -1.176 -12.518 1.00 0.00 O ATOM 502 OE2 GLU B 13 5.352 -2.836 -12.540 1.00 0.00 O ATOM 0 H GLU B 13 0.392 -1.426 -9.484 1.00 0.00 H new ATOM 0 HA GLU B 13 1.929 -3.864 -9.664 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.103 -1.913 -11.225 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.759 -0.939 -9.924 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.784 -2.133 -9.855 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.062 -3.608 -10.467 1.00 0.00 H new ATOM 509 N ALA B 14 2.451 -1.835 -7.151 1.00 0.00 N ATOM 510 CA ALA B 14 3.118 -1.757 -5.827 1.00 0.00 C ATOM 511 C ALA B 14 2.573 -2.891 -4.963 1.00 0.00 C ATOM 512 O ALA B 14 3.302 -3.741 -4.496 1.00 0.00 O ATOM 513 CB ALA B 14 2.803 -0.410 -5.173 1.00 0.00 C ATOM 0 H ALA B 14 1.797 -1.079 -7.353 1.00 0.00 H new ATOM 0 HA ALA B 14 4.199 -1.848 -5.936 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.293 -0.354 -4.201 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.166 0.397 -5.809 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.725 -0.312 -5.042 1.00 0.00 H new ATOM 519 N LEU B 15 1.285 -2.924 -4.772 1.00 0.00 N ATOM 520 CA LEU B 15 0.682 -4.019 -3.963 1.00 0.00 C ATOM 521 C LEU B 15 1.071 -5.364 -4.584 1.00 0.00 C ATOM 522 O LEU B 15 1.036 -6.397 -3.944 1.00 0.00 O ATOM 523 CB LEU B 15 -0.839 -3.875 -3.987 1.00 0.00 C ATOM 524 CG LEU B 15 -1.292 -3.013 -2.812 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.706 -1.629 -3.316 1.00 0.00 C ATOM 526 CD2 LEU B 15 -2.486 -3.684 -2.139 1.00 0.00 C ATOM 0 H LEU B 15 0.623 -2.241 -5.141 1.00 0.00 H new ATOM 0 HA LEU B 15 1.041 -3.967 -2.935 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.156 -3.422 -4.926 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.308 -4.857 -3.932 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.474 -2.905 -2.100 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.029 -1.017 -2.474 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.858 -1.152 -3.807 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.527 -1.731 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.818 -3.076 -1.297 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.300 -3.785 -2.857 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.194 -4.671 -1.781 1.00 0.00 H new ATOM 538 N TYR B 16 1.433 -5.351 -5.836 1.00 0.00 N ATOM 539 CA TYR B 16 1.816 -6.617 -6.525 1.00 0.00 C ATOM 540 C TYR B 16 3.172 -7.115 -6.015 1.00 0.00 C ATOM 541 O TYR B 16 3.363 -8.296 -5.801 1.00 0.00 O ATOM 542 CB TYR B 16 1.915 -6.365 -8.032 1.00 0.00 C ATOM 543 CG TYR B 16 0.929 -7.284 -8.767 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.898 -8.670 -8.490 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.040 -6.760 -9.727 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.002 -9.505 -9.165 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.858 -7.603 -10.395 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.877 -8.972 -10.116 1.00 0.00 C ATOM 549 OH TYR B 16 -1.761 -9.799 -10.777 1.00 0.00 O ATOM 0 H TYR B 16 1.481 -4.513 -6.416 1.00 0.00 H new ATOM 0 HA TYR B 16 1.057 -7.371 -6.318 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.691 -5.321 -8.253 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.932 -6.553 -8.378 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.571 -9.087 -7.755 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.051 -5.703 -9.949 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.020 -10.563 -8.950 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.538 -7.193 -11.128 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.298 -9.270 -11.403 1.00 0.00 H new ATOM 559 N LEU B 17 4.125 -6.239 -5.834 1.00 0.00 N ATOM 560 CA LEU B 17 5.462 -6.698 -5.360 1.00 0.00 C ATOM 561 C LEU B 17 5.521 -6.707 -3.828 1.00 0.00 C ATOM 562 O LEU B 17 6.300 -7.428 -3.239 1.00 0.00 O ATOM 563 CB LEU B 17 6.566 -5.815 -5.965 1.00 0.00 C ATOM 564 CG LEU B 17 6.896 -4.626 -5.064 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.264 -4.077 -5.458 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.841 -3.542 -5.257 1.00 0.00 C ATOM 0 H LEU B 17 4.037 -5.235 -5.992 1.00 0.00 H new ATOM 0 HA LEU B 17 5.626 -7.722 -5.696 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.464 -6.412 -6.123 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.248 -5.453 -6.943 1.00 0.00 H new ATOM 0 HG LEU B 17 6.908 -4.939 -4.020 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.512 -3.227 -4.822 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.018 -4.855 -5.334 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.241 -3.756 -6.500 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.072 -2.691 -4.616 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.836 -3.221 -6.299 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.860 -3.938 -4.995 1.00 0.00 H new ATOM 578 N VAL B 18 4.699 -5.932 -3.171 1.00 0.00 N ATOM 579 CA VAL B 18 4.723 -5.937 -1.678 1.00 0.00 C ATOM 580 C VAL B 18 4.387 -7.342 -1.193 1.00 0.00 C ATOM 581 O VAL B 18 5.023 -7.890 -0.312 1.00 0.00 O ATOM 582 CB VAL B 18 3.684 -4.952 -1.134 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.724 -3.667 -1.959 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.286 -5.579 -1.221 1.00 0.00 C ATOM 0 H VAL B 18 4.019 -5.302 -3.597 1.00 0.00 H new ATOM 0 HA VAL B 18 5.711 -5.640 -1.326 1.00 0.00 H new ATOM 0 HB VAL B 18 3.910 -4.722 -0.093 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.985 -2.964 -1.574 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.717 -3.223 -1.892 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.498 -3.896 -3.000 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.548 -4.877 -0.834 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.055 -5.811 -2.261 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.261 -6.495 -0.631 1.00 0.00 H new ATOM 594 N CYS B 19 3.386 -7.923 -1.780 1.00 0.00 N ATOM 595 CA CYS B 19 2.976 -9.292 -1.395 1.00 0.00 C ATOM 596 C CYS B 19 3.990 -10.293 -1.937 1.00 0.00 C ATOM 597 O CYS B 19 4.661 -10.986 -1.200 1.00 0.00 O ATOM 598 CB CYS B 19 1.598 -9.596 -2.005 1.00 0.00 C ATOM 599 SG CYS B 19 0.257 -9.568 -0.787 1.00 0.00 S ATOM 0 H CYS B 19 2.827 -7.500 -2.521 1.00 0.00 H new ATOM 0 HA CYS B 19 2.927 -9.368 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.385 -8.867 -2.787 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.627 -10.576 -2.482 1.00 0.00 H new ATOM 604 N GLY B 20 4.094 -10.368 -3.227 1.00 0.00 N ATOM 605 CA GLY B 20 5.054 -11.321 -3.850 1.00 0.00 C ATOM 606 C GLY B 20 4.341 -12.644 -4.138 1.00 0.00 C ATOM 607 O GLY B 20 4.746 -13.691 -3.672 1.00 0.00 O ATOM 0 H GLY B 20 3.553 -9.808 -3.886 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.453 -10.901 -4.774 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.901 -11.489 -3.185 1.00 0.00 H new ATOM 626 N ARG B 22 0.136 -13.580 -5.172 1.00 0.00 N ATOM 627 CA ARG B 22 -1.187 -13.258 -5.780 1.00 0.00 C ATOM 628 C ARG B 22 -2.253 -13.189 -4.685 1.00 0.00 C ATOM 629 O ARG B 22 -3.322 -13.755 -4.812 1.00 0.00 O ATOM 630 CB ARG B 22 -1.562 -14.349 -6.783 1.00 0.00 C ATOM 631 CG ARG B 22 -1.789 -15.664 -6.036 1.00 0.00 C ATOM 632 CD ARG B 22 -3.151 -16.242 -6.422 1.00 0.00 C ATOM 633 NE ARG B 22 -3.129 -17.722 -6.249 1.00 0.00 N ATOM 634 CZ ARG B 22 -2.680 -18.484 -7.209 1.00 0.00 C ATOM 635 NH1 ARG B 22 -3.224 -18.427 -8.395 1.00 0.00 N ATOM 636 NH2 ARG B 22 -1.687 -19.300 -6.985 1.00 0.00 N ATOM 0 HA ARG B 22 -1.127 -12.296 -6.289 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -2.463 -14.066 -7.326 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.769 -14.469 -7.521 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.999 -16.374 -6.280 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -1.745 -15.495 -4.960 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.933 -15.804 -5.802 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.386 -15.989 -7.456 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.465 -18.139 -5.381 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.999 -17.787 -8.570 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.874 -19.022 -9.146 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -1.261 -19.343 -6.059 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.337 -19.895 -7.736 1.00 0.00 H new ATOM 650 N GLY B 23 -1.976 -12.503 -3.612 1.00 0.00 N ATOM 651 CA GLY B 23 -2.978 -12.402 -2.514 1.00 0.00 C ATOM 652 C GLY B 23 -3.193 -10.932 -2.147 1.00 0.00 C ATOM 653 O GLY B 23 -3.653 -10.612 -1.069 1.00 0.00 O ATOM 0 H GLY B 23 -1.100 -12.008 -3.447 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.921 -12.851 -2.826 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.634 -12.958 -1.642 1.00 0.00 H new ATOM 657 N PHE B 24 -2.864 -10.035 -3.035 1.00 0.00 N ATOM 658 CA PHE B 24 -3.049 -8.591 -2.739 1.00 0.00 C ATOM 659 C PHE B 24 -4.455 -8.157 -3.149 1.00 0.00 C ATOM 660 O PHE B 24 -5.319 -8.970 -3.414 1.00 0.00 O ATOM 661 CB PHE B 24 -2.000 -7.772 -3.506 1.00 0.00 C ATOM 662 CG PHE B 24 -2.328 -7.715 -4.990 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.210 -8.644 -5.570 1.00 0.00 C ATOM 664 CD2 PHE B 24 -1.737 -6.726 -5.791 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.497 -8.579 -6.941 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.025 -6.665 -7.161 1.00 0.00 C ATOM 667 CZ PHE B 24 -2.904 -7.591 -7.735 1.00 0.00 C ATOM 0 H PHE B 24 -2.474 -10.243 -3.954 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.924 -8.420 -1.670 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.956 -6.761 -3.101 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.014 -8.215 -3.365 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.667 -9.408 -4.959 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.059 -6.010 -5.351 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.176 -9.292 -7.384 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.568 -5.903 -7.775 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.125 -7.543 -8.791 1.00 0.00 H new ATOM 677 N PHE B 25 -4.683 -6.882 -3.209 1.00 0.00 N ATOM 678 CA PHE B 25 -6.027 -6.378 -3.609 1.00 0.00 C ATOM 679 C PHE B 25 -6.013 -4.846 -3.635 1.00 0.00 C ATOM 680 O PHE B 25 -6.478 -4.186 -2.727 1.00 0.00 O ATOM 681 CB PHE B 25 -7.082 -6.885 -2.620 1.00 0.00 C ATOM 682 CG PHE B 25 -6.891 -6.211 -1.254 1.00 0.00 C ATOM 683 CD1 PHE B 25 -5.651 -6.288 -0.580 1.00 0.00 C ATOM 684 CD2 PHE B 25 -7.952 -5.502 -0.654 1.00 0.00 C ATOM 685 CE1 PHE B 25 -5.489 -5.667 0.666 1.00 0.00 C ATOM 686 CE2 PHE B 25 -7.776 -4.887 0.592 1.00 0.00 C ATOM 687 CZ PHE B 25 -6.549 -4.970 1.250 1.00 0.00 C ATOM 0 H PHE B 25 -3.995 -6.159 -2.998 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.274 -6.745 -4.605 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.081 -6.674 -3.002 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.003 -7.967 -2.515 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -4.827 -6.826 -1.026 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.905 -5.433 -1.158 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.540 -5.728 1.177 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.594 -4.346 1.045 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.419 -4.495 2.211 1.00 0.00 H new ATOM 697 N TYR B 26 -5.479 -4.277 -4.681 1.00 0.00 N ATOM 698 CA TYR B 26 -5.424 -2.792 -4.788 1.00 0.00 C ATOM 699 C TYR B 26 -6.815 -2.202 -4.510 1.00 0.00 C ATOM 700 O TYR B 26 -6.950 -1.041 -4.181 1.00 0.00 O ATOM 701 CB TYR B 26 -4.919 -2.418 -6.199 1.00 0.00 C ATOM 702 CG TYR B 26 -5.832 -1.369 -6.854 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.913 -0.061 -6.330 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.608 -1.704 -7.981 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.752 0.887 -6.929 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.442 -0.749 -8.574 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.514 0.544 -8.049 1.00 0.00 C ATOM 708 OH TYR B 26 -8.337 1.482 -8.635 1.00 0.00 O ATOM 0 H TYR B 26 -5.076 -4.781 -5.471 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.737 -2.378 -4.050 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.903 -2.030 -6.134 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.880 -3.311 -6.823 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.326 0.210 -5.465 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.559 -2.703 -8.389 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.810 1.886 -6.524 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.032 -1.012 -9.440 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.795 1.081 -9.403 1.00 0.00 H new