USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 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 16 TYR OH : rot -119:sc= 2.54 USER MOD Set 1.2: A 29 SER OG : rot -103:sc= 0.781 USER MOD Single : A 5 THR OG1 : rot -140:sc= 0.0616 USER MOD Single : A 6 ASN : amide:sc= 0.732 K(o=0.73,f=-5!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0361 USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= 0.329 (180deg=0.0692) USER MOD Single : A 15 LYS NZ :NH3+ 144:sc= 0.0874 (180deg=-1.68) USER MOD Single : A 18 SER OG : rot 90:sc= 0.802 USER MOD Single : A 22 THR OG1 : rot 103:sc= 0.378 USER MOD Single : A 33 ASN : amide:sc= -6.66! C(o=-6.7!,f=-7.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -2.17 K(o=-2.2,f=-0.0072) USER MOD Single : A 47 TYR OH : rot -19:sc= 0.0967 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 2 11.059 5.345 -13.189 1.00 0.00 N ATOM 16 CA ARG A 2 11.119 6.291 -12.031 1.00 0.00 C ATOM 17 C ARG A 2 9.977 5.968 -11.048 1.00 0.00 C ATOM 18 O ARG A 2 9.427 6.844 -10.406 1.00 0.00 O ATOM 19 CB ARG A 2 10.998 7.746 -12.570 1.00 0.00 C ATOM 20 CG ARG A 2 9.736 7.909 -13.453 1.00 0.00 C ATOM 21 CD ARG A 2 9.617 9.374 -13.897 1.00 0.00 C ATOM 22 NE ARG A 2 8.411 9.499 -14.769 1.00 0.00 N ATOM 23 CZ ARG A 2 8.493 10.129 -15.909 1.00 0.00 C ATOM 24 NH1 ARG A 2 8.458 11.434 -15.917 1.00 0.00 N ATOM 25 NH2 ARG A 2 8.606 9.432 -17.006 1.00 0.00 N ATOM 0 HA ARG A 2 12.065 6.188 -11.500 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.954 8.444 -11.734 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.886 7.998 -13.149 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.800 7.257 -14.324 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.847 7.612 -12.897 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.529 10.028 -13.030 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.512 9.681 -14.439 1.00 0.00 H new ATOM 0 HE ARG A 2 7.524 9.092 -14.474 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.368 11.947 -15.040 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.521 11.940 -16.800 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.629 8.413 -16.963 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.671 9.906 -17.907 1.00 0.00 H new ATOM 39 N ILE A 3 9.662 4.698 -10.968 1.00 0.00 N ATOM 40 CA ILE A 3 8.577 4.210 -10.066 1.00 0.00 C ATOM 41 C ILE A 3 8.810 4.600 -8.595 1.00 0.00 C ATOM 42 O ILE A 3 9.897 4.454 -8.068 1.00 0.00 O ATOM 43 CB ILE A 3 8.488 2.657 -10.224 1.00 0.00 C ATOM 44 CG1 ILE A 3 7.190 2.109 -9.557 1.00 0.00 C ATOM 45 CG2 ILE A 3 9.716 1.971 -9.583 1.00 0.00 C ATOM 46 CD1 ILE A 3 6.007 2.246 -10.534 1.00 0.00 C ATOM 0 H ILE A 3 10.124 3.964 -11.504 1.00 0.00 H new ATOM 0 HA ILE A 3 7.637 4.683 -10.352 1.00 0.00 H new ATOM 0 HB ILE A 3 8.467 2.433 -11.291 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.326 1.064 -9.279 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.982 2.658 -8.639 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.634 0.891 -9.704 1.00 0.00 H new ATOM 0 HG22 ILE A 3 10.625 2.323 -10.071 1.00 0.00 H new ATOM 0 HG23 ILE A 3 9.756 2.215 -8.521 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.101 1.862 -10.065 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.866 3.296 -10.790 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.216 1.677 -11.440 1.00 0.00 H new ATOM 58 N CYS A 4 7.763 5.098 -7.990 1.00 0.00 N ATOM 59 CA CYS A 4 7.799 5.523 -6.572 1.00 0.00 C ATOM 60 C CYS A 4 6.443 5.281 -5.904 1.00 0.00 C ATOM 61 O CYS A 4 5.872 6.130 -5.246 1.00 0.00 O ATOM 62 CB CYS A 4 8.212 6.995 -6.571 1.00 0.00 C ATOM 63 SG CYS A 4 9.998 7.224 -6.409 1.00 0.00 S ATOM 0 H CYS A 4 6.858 5.229 -8.442 1.00 0.00 H new ATOM 0 HA CYS A 4 8.515 4.944 -5.989 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.873 7.463 -7.495 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.709 7.508 -5.751 1.00 0.00 H new ATOM 68 N THR A 5 5.978 4.076 -6.113 1.00 0.00 N ATOM 69 CA THR A 5 4.668 3.636 -5.545 1.00 0.00 C ATOM 70 C THR A 5 4.810 3.420 -4.039 1.00 0.00 C ATOM 71 O THR A 5 5.906 3.384 -3.514 1.00 0.00 O ATOM 72 CB THR A 5 4.227 2.314 -6.209 1.00 0.00 C ATOM 73 OG1 THR A 5 5.414 1.546 -6.373 1.00 0.00 O ATOM 74 CG2 THR A 5 3.712 2.569 -7.629 1.00 0.00 C ATOM 0 H THR A 5 6.460 3.366 -6.664 1.00 0.00 H new ATOM 0 HA THR A 5 3.920 4.405 -5.737 1.00 0.00 H new ATOM 0 HB THR A 5 3.454 1.838 -5.605 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.390 1.088 -7.239 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.406 1.625 -8.080 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.859 3.246 -7.590 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.504 3.018 -8.228 1.00 0.00 H new ATOM 82 N ASN A 6 3.686 3.291 -3.388 1.00 0.00 N ATOM 83 CA ASN A 6 3.690 3.073 -1.910 1.00 0.00 C ATOM 84 C ASN A 6 2.352 2.498 -1.438 1.00 0.00 C ATOM 85 O ASN A 6 1.354 2.572 -2.131 1.00 0.00 O ATOM 86 CB ASN A 6 3.982 4.423 -1.214 1.00 0.00 C ATOM 87 CG ASN A 6 3.139 5.536 -1.828 1.00 0.00 C ATOM 88 OD1 ASN A 6 1.931 5.555 -1.705 1.00 0.00 O ATOM 89 ND2 ASN A 6 3.747 6.474 -2.494 1.00 0.00 N ATOM 0 H ASN A 6 2.761 3.327 -3.816 1.00 0.00 H new ATOM 0 HA ASN A 6 4.463 2.350 -1.650 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.768 4.343 -0.148 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.040 4.666 -1.309 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.209 7.231 -2.916 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.762 6.453 -2.594 1.00 0.00 H new ATOM 96 N CYS A 7 2.387 1.939 -0.254 1.00 0.00 N ATOM 97 CA CYS A 7 1.165 1.327 0.350 1.00 0.00 C ATOM 98 C CYS A 7 0.076 2.354 0.661 1.00 0.00 C ATOM 99 O CYS A 7 -1.087 2.007 0.745 1.00 0.00 O ATOM 100 CB CYS A 7 1.594 0.594 1.627 1.00 0.00 C ATOM 101 SG CYS A 7 0.342 -0.294 2.587 1.00 0.00 S ATOM 0 H CYS A 7 3.223 1.880 0.327 1.00 0.00 H new ATOM 0 HA CYS A 7 0.725 0.638 -0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.368 -0.122 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.058 1.326 2.288 1.00 0.00 H new ATOM 106 N CYS A 8 0.483 3.589 0.825 1.00 0.00 N ATOM 107 CA CYS A 8 -0.486 4.687 1.127 1.00 0.00 C ATOM 108 C CYS A 8 -1.478 4.689 -0.037 1.00 0.00 C ATOM 109 O CYS A 8 -2.667 4.495 0.134 1.00 0.00 O ATOM 110 CB CYS A 8 0.274 5.993 1.182 1.00 0.00 C ATOM 111 SG CYS A 8 -0.651 7.517 0.878 1.00 0.00 S ATOM 0 H CYS A 8 1.457 3.886 0.762 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.001 4.553 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.735 6.071 2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.083 5.941 0.454 1.00 0.00 H new ATOM 116 N ALA A 9 -0.907 4.915 -1.192 1.00 0.00 N ATOM 117 CA ALA A 9 -1.688 4.950 -2.455 1.00 0.00 C ATOM 118 C ALA A 9 -1.912 3.474 -2.850 1.00 0.00 C ATOM 119 O ALA A 9 -2.689 2.793 -2.220 1.00 0.00 O ATOM 120 CB ALA A 9 -0.864 5.719 -3.507 1.00 0.00 C ATOM 0 H ALA A 9 0.093 5.080 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.650 5.455 -2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.418 5.758 -4.445 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.677 6.733 -3.153 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.086 5.210 -3.668 1.00 0.00 H new ATOM 126 N GLY A 10 -1.232 2.986 -3.855 1.00 0.00 N ATOM 127 CA GLY A 10 -1.395 1.576 -4.300 1.00 0.00 C ATOM 128 C GLY A 10 -2.644 1.293 -5.171 1.00 0.00 C ATOM 129 O GLY A 10 -2.672 1.709 -6.311 1.00 0.00 O ATOM 0 H GLY A 10 -0.555 3.522 -4.397 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.508 1.286 -4.863 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.436 0.937 -3.418 1.00 0.00 H new ATOM 133 N THR A 11 -3.628 0.614 -4.617 1.00 0.00 N ATOM 134 CA THR A 11 -4.899 0.254 -5.346 1.00 0.00 C ATOM 135 C THR A 11 -5.863 -0.520 -4.428 1.00 0.00 C ATOM 136 O THR A 11 -5.730 -1.718 -4.266 1.00 0.00 O ATOM 137 CB THR A 11 -4.619 -0.662 -6.602 1.00 0.00 C ATOM 138 OG1 THR A 11 -3.406 -1.353 -6.332 1.00 0.00 O ATOM 139 CG2 THR A 11 -4.372 0.137 -7.903 1.00 0.00 C ATOM 0 H THR A 11 -3.602 0.282 -3.653 1.00 0.00 H new ATOM 0 HA THR A 11 -5.340 1.199 -5.664 1.00 0.00 H new ATOM 0 HB THR A 11 -5.491 -1.299 -6.752 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.189 -1.940 -7.086 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.186 -0.554 -8.725 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.249 0.743 -8.130 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.506 0.786 -7.772 1.00 0.00 H new ATOM 147 N LYS A 12 -6.816 0.171 -3.849 1.00 0.00 N ATOM 148 CA LYS A 12 -7.792 -0.517 -2.946 1.00 0.00 C ATOM 149 C LYS A 12 -8.436 -1.700 -3.677 1.00 0.00 C ATOM 150 O LYS A 12 -8.854 -1.582 -4.813 1.00 0.00 O ATOM 151 CB LYS A 12 -8.897 0.463 -2.505 1.00 0.00 C ATOM 152 CG LYS A 12 -9.939 -0.290 -1.633 1.00 0.00 C ATOM 153 CD LYS A 12 -10.812 0.722 -0.864 1.00 0.00 C ATOM 154 CE LYS A 12 -10.363 0.816 0.609 1.00 0.00 C ATOM 155 NZ LYS A 12 -10.467 2.224 1.085 1.00 0.00 N ATOM 0 H LYS A 12 -6.960 1.175 -3.962 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.255 -0.875 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.462 1.288 -1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.383 0.897 -3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.567 -0.919 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.429 -0.950 -0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.742 1.703 -1.335 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.858 0.419 -0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.982 0.167 1.229 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.336 0.465 0.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.463 2.240 2.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.659 2.772 0.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.352 2.644 0.735 1.00 0.00 H new ATOM 169 N GLY A 13 -8.482 -2.800 -2.974 1.00 0.00 N ATOM 170 CA GLY A 13 -9.073 -4.046 -3.533 1.00 0.00 C ATOM 171 C GLY A 13 -7.964 -5.045 -3.866 1.00 0.00 C ATOM 172 O GLY A 13 -8.208 -6.236 -3.828 1.00 0.00 O ATOM 0 H GLY A 13 -8.129 -2.887 -2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.765 -4.484 -2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.648 -3.815 -4.430 1.00 0.00 H new ATOM 176 N CYS A 14 -6.786 -4.550 -4.184 1.00 0.00 N ATOM 177 CA CYS A 14 -5.657 -5.473 -4.520 1.00 0.00 C ATOM 178 C CYS A 14 -4.626 -5.526 -3.394 1.00 0.00 C ATOM 179 O CYS A 14 -4.350 -4.533 -2.749 1.00 0.00 O ATOM 180 CB CYS A 14 -4.958 -5.003 -5.802 1.00 0.00 C ATOM 181 SG CYS A 14 -5.893 -4.945 -7.351 1.00 0.00 S ATOM 0 H CYS A 14 -6.562 -3.556 -4.224 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.078 -6.468 -4.661 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.571 -4.001 -5.616 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.098 -5.653 -5.963 1.00 0.00 H new ATOM 186 N LYS A 15 -4.087 -6.703 -3.198 1.00 0.00 N ATOM 187 CA LYS A 15 -3.060 -6.893 -2.135 1.00 0.00 C ATOM 188 C LYS A 15 -1.730 -6.584 -2.819 1.00 0.00 C ATOM 189 O LYS A 15 -1.252 -7.374 -3.609 1.00 0.00 O ATOM 190 CB LYS A 15 -3.101 -8.352 -1.639 1.00 0.00 C ATOM 191 CG LYS A 15 -4.269 -8.529 -0.634 1.00 0.00 C ATOM 192 CD LYS A 15 -5.460 -9.232 -1.325 1.00 0.00 C ATOM 193 CE LYS A 15 -5.257 -10.765 -1.306 1.00 0.00 C ATOM 194 NZ LYS A 15 -5.536 -11.330 -2.654 1.00 0.00 N ATOM 0 H LYS A 15 -4.316 -7.542 -3.731 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.221 -6.255 -1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.229 -9.030 -2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.156 -8.611 -1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.937 -9.116 0.222 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.582 -7.557 -0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.389 -8.974 -0.817 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.552 -8.882 -2.353 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.236 -11.002 -1.007 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.918 -11.219 -0.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.883 -12.117 -2.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.516 -11.677 -2.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.404 -10.591 -3.374 1.00 0.00 H new ATOM 208 N TYR A 16 -1.175 -5.439 -2.500 1.00 0.00 N ATOM 209 CA TYR A 16 0.131 -5.039 -3.117 1.00 0.00 C ATOM 210 C TYR A 16 1.136 -6.137 -2.845 1.00 0.00 C ATOM 211 O TYR A 16 1.272 -6.586 -1.726 1.00 0.00 O ATOM 212 CB TYR A 16 0.635 -3.739 -2.502 1.00 0.00 C ATOM 213 CG TYR A 16 -0.482 -2.704 -2.384 1.00 0.00 C ATOM 214 CD1 TYR A 16 -1.624 -2.729 -3.162 1.00 0.00 C ATOM 215 CD2 TYR A 16 -0.343 -1.720 -1.440 1.00 0.00 C ATOM 216 CE1 TYR A 16 -2.601 -1.788 -2.981 1.00 0.00 C ATOM 217 CE2 TYR A 16 -1.322 -0.780 -1.259 1.00 0.00 C ATOM 218 CZ TYR A 16 -2.458 -0.806 -2.025 1.00 0.00 C ATOM 219 OH TYR A 16 -3.443 0.134 -1.825 1.00 0.00 O ATOM 0 H TYR A 16 -1.568 -4.766 -1.842 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.002 -4.889 -4.188 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.052 -3.940 -1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.443 -3.336 -3.113 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.746 -3.493 -3.915 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.549 -1.686 -0.832 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.491 -1.815 -3.592 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.198 -0.014 -0.508 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.083 1.028 -2.003 1.00 0.00 H new ATOM 229 N PHE A 17 1.809 -6.529 -3.886 1.00 0.00 N ATOM 230 CA PHE A 17 2.821 -7.607 -3.764 1.00 0.00 C ATOM 231 C PHE A 17 4.010 -7.396 -4.712 1.00 0.00 C ATOM 232 O PHE A 17 3.932 -6.688 -5.701 1.00 0.00 O ATOM 233 CB PHE A 17 2.004 -8.893 -4.014 1.00 0.00 C ATOM 234 CG PHE A 17 2.786 -10.075 -4.578 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.243 -10.052 -5.878 1.00 0.00 C ATOM 236 CD2 PHE A 17 3.023 -11.185 -3.792 1.00 0.00 C ATOM 237 CE1 PHE A 17 3.925 -11.126 -6.385 1.00 0.00 C ATOM 238 CE2 PHE A 17 3.706 -12.263 -4.299 1.00 0.00 C ATOM 239 CZ PHE A 17 4.158 -12.232 -5.601 1.00 0.00 C ATOM 0 H PHE A 17 1.700 -6.145 -4.824 1.00 0.00 H new ATOM 0 HA PHE A 17 3.314 -7.642 -2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.547 -9.199 -3.073 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.192 -8.657 -4.701 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.063 -9.186 -6.498 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.669 -11.206 -2.772 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.281 -11.105 -7.404 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.888 -13.130 -3.681 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.695 -13.077 -6.006 1.00 0.00 H new ATOM 249 N SER A 18 5.079 -8.055 -4.338 1.00 0.00 N ATOM 250 CA SER A 18 6.367 -8.008 -5.089 1.00 0.00 C ATOM 251 C SER A 18 6.632 -9.336 -5.818 1.00 0.00 C ATOM 252 O SER A 18 6.580 -10.400 -5.230 1.00 0.00 O ATOM 253 CB SER A 18 7.507 -7.726 -4.098 1.00 0.00 C ATOM 254 OG SER A 18 8.697 -7.995 -4.832 1.00 0.00 O ATOM 0 H SER A 18 5.109 -8.647 -3.508 1.00 0.00 H new ATOM 0 HA SER A 18 6.311 -7.218 -5.838 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.482 -6.694 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.433 -8.363 -3.217 1.00 0.00 H new ATOM 0 HG SER A 18 8.999 -7.176 -5.277 1.00 0.00 H new ATOM 260 N ASP A 19 6.927 -9.177 -7.084 1.00 0.00 N ATOM 261 CA ASP A 19 7.232 -10.296 -8.036 1.00 0.00 C ATOM 262 C ASP A 19 8.154 -11.391 -7.487 1.00 0.00 C ATOM 263 O ASP A 19 8.103 -12.513 -7.954 1.00 0.00 O ATOM 264 CB ASP A 19 7.889 -9.711 -9.296 1.00 0.00 C ATOM 265 CG ASP A 19 9.181 -8.963 -8.887 1.00 0.00 C ATOM 266 OD1 ASP A 19 9.052 -7.836 -8.436 1.00 0.00 O ATOM 267 OD2 ASP A 19 10.228 -9.570 -9.047 1.00 0.00 O ATOM 0 H ASP A 19 6.971 -8.258 -7.523 1.00 0.00 H new ATOM 0 HA ASP A 19 6.273 -10.775 -8.236 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.122 -10.507 -10.004 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.202 -9.030 -9.798 1.00 0.00 H new ATOM 272 N ASP A 20 8.965 -11.038 -6.520 1.00 0.00 N ATOM 273 CA ASP A 20 9.910 -12.032 -5.917 1.00 0.00 C ATOM 274 C ASP A 20 9.171 -13.291 -5.426 1.00 0.00 C ATOM 275 O ASP A 20 9.720 -14.376 -5.419 1.00 0.00 O ATOM 276 CB ASP A 20 10.644 -11.351 -4.741 1.00 0.00 C ATOM 277 CG ASP A 20 9.719 -11.311 -3.511 1.00 0.00 C ATOM 278 OD1 ASP A 20 8.821 -10.488 -3.528 1.00 0.00 O ATOM 279 OD2 ASP A 20 9.953 -12.111 -2.623 1.00 0.00 O ATOM 0 H ASP A 20 9.014 -10.101 -6.120 1.00 0.00 H new ATOM 0 HA ASP A 20 10.622 -12.354 -6.677 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.558 -11.896 -4.504 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.940 -10.340 -5.020 1.00 0.00 H new ATOM 284 N GLY A 21 7.941 -13.075 -5.032 1.00 0.00 N ATOM 285 CA GLY A 21 7.068 -14.167 -4.521 1.00 0.00 C ATOM 286 C GLY A 21 6.674 -13.832 -3.084 1.00 0.00 C ATOM 287 O GLY A 21 6.507 -14.728 -2.279 1.00 0.00 O ATOM 0 H GLY A 21 7.496 -12.157 -5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.180 -14.267 -5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.593 -15.122 -4.558 1.00 0.00 H new ATOM 291 N THR A 22 6.538 -12.556 -2.799 1.00 0.00 N ATOM 292 CA THR A 22 6.157 -12.133 -1.415 1.00 0.00 C ATOM 293 C THR A 22 5.227 -10.915 -1.429 1.00 0.00 C ATOM 294 O THR A 22 5.347 -10.026 -2.246 1.00 0.00 O ATOM 295 CB THR A 22 7.437 -11.802 -0.644 1.00 0.00 C ATOM 296 OG1 THR A 22 8.125 -13.040 -0.532 1.00 0.00 O ATOM 297 CG2 THR A 22 7.162 -11.387 0.814 1.00 0.00 C ATOM 0 H THR A 22 6.674 -11.794 -3.463 1.00 0.00 H new ATOM 0 HA THR A 22 5.616 -12.948 -0.934 1.00 0.00 H new ATOM 0 HB THR A 22 7.960 -10.995 -1.158 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.863 -13.063 -1.176 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.105 -11.164 1.313 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.526 -10.502 0.827 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.660 -12.202 1.336 1.00 0.00 H new ATOM 305 N PHE A 23 4.317 -10.932 -0.493 1.00 0.00 N ATOM 306 CA PHE A 23 3.314 -9.840 -0.328 1.00 0.00 C ATOM 307 C PHE A 23 4.007 -8.590 0.250 1.00 0.00 C ATOM 308 O PHE A 23 4.961 -8.699 0.994 1.00 0.00 O ATOM 309 CB PHE A 23 2.240 -10.448 0.578 1.00 0.00 C ATOM 310 CG PHE A 23 1.343 -9.412 1.270 1.00 0.00 C ATOM 311 CD1 PHE A 23 1.751 -8.791 2.438 1.00 0.00 C ATOM 312 CD2 PHE A 23 0.108 -9.099 0.737 1.00 0.00 C ATOM 313 CE1 PHE A 23 0.934 -7.873 3.063 1.00 0.00 C ATOM 314 CE2 PHE A 23 -0.708 -8.183 1.362 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.297 -7.569 2.525 1.00 0.00 C ATOM 0 H PHE A 23 4.225 -11.685 0.188 1.00 0.00 H new ATOM 0 HA PHE A 23 2.858 -9.495 -1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.615 -11.115 -0.015 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.725 -11.059 1.339 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.716 -9.027 2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.220 -9.575 -0.175 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.259 -7.392 3.974 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.673 -7.945 0.939 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.939 -6.851 3.014 1.00 0.00 H new ATOM 325 N VAL A 24 3.494 -7.442 -0.116 1.00 0.00 N ATOM 326 CA VAL A 24 4.052 -6.131 0.347 1.00 0.00 C ATOM 327 C VAL A 24 3.074 -5.440 1.320 1.00 0.00 C ATOM 328 O VAL A 24 3.461 -5.058 2.408 1.00 0.00 O ATOM 329 CB VAL A 24 4.320 -5.282 -0.940 1.00 0.00 C ATOM 330 CG1 VAL A 24 4.854 -3.881 -0.598 1.00 0.00 C ATOM 331 CG2 VAL A 24 5.387 -5.994 -1.809 1.00 0.00 C ATOM 0 H VAL A 24 2.688 -7.356 -0.735 1.00 0.00 H new ATOM 0 HA VAL A 24 4.980 -6.259 0.904 1.00 0.00 H new ATOM 0 HB VAL A 24 3.373 -5.182 -1.470 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.027 -3.323 -1.518 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.123 -3.353 0.015 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.790 -3.973 -0.048 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.577 -5.406 -2.707 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.311 -6.096 -1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.025 -6.982 -2.093 1.00 0.00 H new ATOM 341 N CYS A 25 1.839 -5.302 0.901 1.00 0.00 N ATOM 342 CA CYS A 25 0.780 -4.649 1.745 1.00 0.00 C ATOM 343 C CYS A 25 -0.603 -4.848 1.110 1.00 0.00 C ATOM 344 O CYS A 25 -0.723 -5.568 0.138 1.00 0.00 O ATOM 345 CB CYS A 25 1.091 -3.146 1.901 1.00 0.00 C ATOM 346 SG CYS A 25 -0.094 -1.873 1.407 1.00 0.00 S ATOM 0 H CYS A 25 1.511 -5.621 -0.011 1.00 0.00 H new ATOM 0 HA CYS A 25 0.774 -5.112 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.314 -2.978 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.009 -2.955 1.346 1.00 0.00 H new ATOM 351 N GLU A 26 -1.602 -4.209 1.667 1.00 0.00 N ATOM 352 CA GLU A 26 -2.999 -4.341 1.137 1.00 0.00 C ATOM 353 C GLU A 26 -3.642 -3.106 0.486 1.00 0.00 C ATOM 354 O GLU A 26 -3.250 -1.977 0.707 1.00 0.00 O ATOM 355 CB GLU A 26 -3.886 -4.797 2.304 1.00 0.00 C ATOM 356 CG GLU A 26 -3.969 -6.337 2.362 1.00 0.00 C ATOM 357 CD GLU A 26 -4.131 -6.786 3.824 1.00 0.00 C ATOM 358 OE1 GLU A 26 -5.266 -6.780 4.275 1.00 0.00 O ATOM 359 OE2 GLU A 26 -3.110 -7.109 4.409 1.00 0.00 O ATOM 0 H GLU A 26 -1.510 -3.594 2.476 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.922 -5.051 0.313 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.485 -4.415 3.242 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.886 -4.379 2.191 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.811 -6.689 1.767 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.069 -6.777 1.933 1.00 0.00 H new ATOM 366 N GLY A 27 -4.631 -3.412 -0.317 1.00 0.00 N ATOM 367 CA GLY A 27 -5.422 -2.381 -1.055 1.00 0.00 C ATOM 368 C GLY A 27 -6.105 -1.408 -0.076 1.00 0.00 C ATOM 369 O GLY A 27 -7.022 -1.775 0.633 1.00 0.00 O ATOM 0 H GLY A 27 -4.932 -4.370 -0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.767 -1.827 -1.727 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.175 -2.869 -1.674 1.00 0.00 H new ATOM 373 N GLU A 28 -5.614 -0.194 -0.089 1.00 0.00 N ATOM 374 CA GLU A 28 -6.124 0.910 0.778 1.00 0.00 C ATOM 375 C GLU A 28 -6.640 2.148 0.004 1.00 0.00 C ATOM 376 O GLU A 28 -7.634 2.737 0.385 1.00 0.00 O ATOM 377 CB GLU A 28 -4.981 1.339 1.726 1.00 0.00 C ATOM 378 CG GLU A 28 -4.689 0.234 2.783 1.00 0.00 C ATOM 379 CD GLU A 28 -3.172 0.119 3.082 1.00 0.00 C ATOM 380 OE1 GLU A 28 -2.539 1.156 3.201 1.00 0.00 O ATOM 381 OE2 GLU A 28 -2.726 -1.014 3.182 1.00 0.00 O ATOM 0 H GLU A 28 -4.844 0.087 -0.695 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.987 0.520 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.080 1.541 1.147 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.251 2.267 2.230 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.226 0.459 3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.063 -0.724 2.422 1.00 0.00 H new ATOM 388 N SER A 29 -5.971 2.522 -1.058 1.00 0.00 N ATOM 389 CA SER A 29 -6.412 3.715 -1.850 1.00 0.00 C ATOM 390 C SER A 29 -7.690 3.535 -2.688 1.00 0.00 C ATOM 391 O SER A 29 -7.653 2.932 -3.744 1.00 0.00 O ATOM 392 CB SER A 29 -5.258 4.114 -2.761 1.00 0.00 C ATOM 393 OG SER A 29 -4.985 2.967 -3.560 1.00 0.00 O ATOM 0 H SER A 29 -5.137 2.053 -1.412 1.00 0.00 H new ATOM 0 HA SER A 29 -6.674 4.485 -1.124 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.526 4.969 -3.382 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.383 4.404 -2.180 1.00 0.00 H new ATOM 0 HG SER A 29 -4.186 2.513 -3.219 1.00 0.00 H new ATOM 399 N ASP A 30 -8.785 4.061 -2.198 1.00 0.00 N ATOM 400 CA ASP A 30 -10.076 3.943 -2.942 1.00 0.00 C ATOM 401 C ASP A 30 -10.056 5.013 -4.055 1.00 0.00 C ATOM 402 O ASP A 30 -9.707 6.142 -3.769 1.00 0.00 O ATOM 403 CB ASP A 30 -11.257 4.211 -1.994 1.00 0.00 C ATOM 404 CG ASP A 30 -12.561 3.722 -2.644 1.00 0.00 C ATOM 405 OD1 ASP A 30 -13.009 4.441 -3.521 1.00 0.00 O ATOM 406 OD2 ASP A 30 -13.027 2.671 -2.236 1.00 0.00 O ATOM 0 H ASP A 30 -8.840 4.567 -1.314 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.191 2.942 -3.358 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.098 3.699 -1.045 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.326 5.276 -1.774 1.00 0.00 H new ATOM 411 N PRO A 31 -10.417 4.659 -5.273 1.00 0.00 N ATOM 412 CA PRO A 31 -10.454 5.633 -6.399 1.00 0.00 C ATOM 413 C PRO A 31 -11.213 6.926 -6.054 1.00 0.00 C ATOM 414 O PRO A 31 -10.906 7.979 -6.579 1.00 0.00 O ATOM 415 CB PRO A 31 -11.094 4.885 -7.577 1.00 0.00 C ATOM 416 CG PRO A 31 -11.285 3.407 -7.137 1.00 0.00 C ATOM 417 CD PRO A 31 -10.819 3.281 -5.673 1.00 0.00 C ATOM 0 HA PRO A 31 -9.448 5.975 -6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -12.051 5.334 -7.843 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -10.458 4.944 -8.461 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -12.331 3.114 -7.230 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -10.709 2.741 -7.779 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -11.619 2.903 -5.036 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -9.985 2.585 -5.583 1.00 0.00 H new ATOM 425 N ARG A 32 -12.181 6.801 -5.179 1.00 0.00 N ATOM 426 CA ARG A 32 -12.995 7.977 -4.756 1.00 0.00 C ATOM 427 C ARG A 32 -12.325 8.765 -3.621 1.00 0.00 C ATOM 428 O ARG A 32 -12.446 9.975 -3.589 1.00 0.00 O ATOM 429 CB ARG A 32 -14.379 7.484 -4.291 1.00 0.00 C ATOM 430 CG ARG A 32 -15.139 6.881 -5.492 1.00 0.00 C ATOM 431 CD ARG A 32 -16.560 6.477 -5.054 1.00 0.00 C ATOM 432 NE ARG A 32 -17.460 6.591 -6.241 1.00 0.00 N ATOM 433 CZ ARG A 32 -18.622 7.178 -6.128 1.00 0.00 C ATOM 434 NH1 ARG A 32 -18.667 8.478 -6.033 1.00 0.00 N ATOM 435 NH2 ARG A 32 -19.700 6.443 -6.116 1.00 0.00 N ATOM 0 H ARG A 32 -12.443 5.921 -4.736 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.090 8.648 -5.610 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.266 6.737 -3.506 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.947 8.311 -3.865 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.190 7.606 -6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -14.604 6.011 -5.874 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -16.564 5.457 -4.669 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -16.908 7.123 -4.248 1.00 0.00 H new ATOM 0 HE ARG A 32 -17.167 6.210 -7.141 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -17.803 9.021 -6.048 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -19.566 8.952 -5.944 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -19.627 5.429 -6.194 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -20.616 6.883 -6.029 1.00 0.00 H new ATOM 449 N ASN A 33 -11.641 8.085 -2.728 1.00 0.00 N ATOM 450 CA ASN A 33 -10.977 8.820 -1.608 1.00 0.00 C ATOM 451 C ASN A 33 -9.626 9.435 -2.052 1.00 0.00 C ATOM 452 O ASN A 33 -8.914 8.837 -2.835 1.00 0.00 O ATOM 453 CB ASN A 33 -10.794 7.825 -0.399 1.00 0.00 C ATOM 454 CG ASN A 33 -9.720 6.725 -0.545 1.00 0.00 C ATOM 455 OD1 ASN A 33 -8.780 6.806 -1.308 1.00 0.00 O ATOM 456 ND2 ASN A 33 -9.842 5.660 0.202 1.00 0.00 N ATOM 0 H ASN A 33 -11.517 7.073 -2.727 1.00 0.00 H new ATOM 0 HA ASN A 33 -11.604 9.656 -1.298 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.557 8.412 0.488 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -11.752 7.339 -0.214 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -9.152 4.911 0.139 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.627 5.578 0.848 1.00 0.00 H new ATOM 463 N PRO A 34 -9.309 10.616 -1.558 1.00 0.00 N ATOM 464 CA PRO A 34 -8.002 11.285 -1.809 1.00 0.00 C ATOM 465 C PRO A 34 -6.876 10.732 -0.908 1.00 0.00 C ATOM 466 O PRO A 34 -6.130 11.490 -0.316 1.00 0.00 O ATOM 467 CB PRO A 34 -8.289 12.772 -1.569 1.00 0.00 C ATOM 468 CG PRO A 34 -9.480 12.797 -0.566 1.00 0.00 C ATOM 469 CD PRO A 34 -10.209 11.442 -0.706 1.00 0.00 C ATOM 0 HA PRO A 34 -7.630 11.104 -2.817 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.417 13.281 -1.159 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.546 13.279 -2.499 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.124 12.941 0.454 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -10.155 13.624 -0.787 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.371 10.977 0.266 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.189 11.565 -1.168 1.00 0.00 H new ATOM 477 N LYS A 35 -6.779 9.430 -0.830 1.00 0.00 N ATOM 478 CA LYS A 35 -5.717 8.800 0.021 1.00 0.00 C ATOM 479 C LYS A 35 -4.490 8.434 -0.829 1.00 0.00 C ATOM 480 O LYS A 35 -4.432 7.384 -1.444 1.00 0.00 O ATOM 481 CB LYS A 35 -6.308 7.535 0.698 1.00 0.00 C ATOM 482 CG LYS A 35 -7.597 7.890 1.484 1.00 0.00 C ATOM 483 CD LYS A 35 -7.293 8.788 2.716 1.00 0.00 C ATOM 484 CE LYS A 35 -7.876 10.204 2.503 1.00 0.00 C ATOM 485 NZ LYS A 35 -8.185 10.829 3.820 1.00 0.00 N ATOM 0 H LYS A 35 -7.388 8.773 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.393 9.507 0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.532 6.782 -0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.572 7.099 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.296 8.403 0.823 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.086 6.973 1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.721 8.342 3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.216 8.850 2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.164 10.821 1.956 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.780 10.147 1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.577 11.781 3.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.880 10.245 4.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.314 10.898 4.384 1.00 0.00 H new ATOM 499 N ALA A 36 -3.542 9.340 -0.829 1.00 0.00 N ATOM 500 CA ALA A 36 -2.272 9.155 -1.601 1.00 0.00 C ATOM 501 C ALA A 36 -1.164 10.021 -0.980 1.00 0.00 C ATOM 502 O ALA A 36 -1.410 11.143 -0.578 1.00 0.00 O ATOM 503 CB ALA A 36 -2.507 9.572 -3.060 1.00 0.00 C ATOM 0 H ALA A 36 -3.597 10.219 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.966 8.109 -1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.587 9.440 -3.629 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.293 8.953 -3.493 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.808 10.619 -3.095 1.00 0.00 H new ATOM 509 N CYS A 37 0.020 9.464 -0.925 1.00 0.00 N ATOM 510 CA CYS A 37 1.202 10.176 -0.349 1.00 0.00 C ATOM 511 C CYS A 37 2.389 9.998 -1.326 1.00 0.00 C ATOM 512 O CYS A 37 3.084 9.001 -1.255 1.00 0.00 O ATOM 513 CB CYS A 37 1.538 9.562 1.039 1.00 0.00 C ATOM 514 SG CYS A 37 0.207 8.899 2.073 1.00 0.00 S ATOM 0 H CYS A 37 0.221 8.523 -1.263 1.00 0.00 H new ATOM 0 HA CYS A 37 0.995 11.238 -0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.254 8.757 0.874 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.050 10.330 1.619 1.00 0.00 H new ATOM 519 N PRO A 38 2.594 10.947 -2.216 1.00 0.00 N ATOM 520 CA PRO A 38 3.794 10.961 -3.094 1.00 0.00 C ATOM 521 C PRO A 38 5.037 11.317 -2.255 1.00 0.00 C ATOM 522 O PRO A 38 5.503 12.441 -2.260 1.00 0.00 O ATOM 523 CB PRO A 38 3.479 11.994 -4.193 1.00 0.00 C ATOM 524 CG PRO A 38 2.239 12.801 -3.708 1.00 0.00 C ATOM 525 CD PRO A 38 1.676 12.094 -2.457 1.00 0.00 C ATOM 0 HA PRO A 38 4.016 9.996 -3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 38 4.330 12.655 -4.358 1.00 0.00 H new ATOM 0 HB3 PRO A 38 3.271 11.499 -5.141 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.520 13.828 -3.473 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.484 12.849 -4.492 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.653 12.767 -1.600 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.654 11.753 -2.623 1.00 0.00 H new ATOM 533 N ARG A 39 5.529 10.327 -1.551 1.00 0.00 N ATOM 534 CA ARG A 39 6.733 10.504 -0.680 1.00 0.00 C ATOM 535 C ARG A 39 7.568 9.217 -0.703 1.00 0.00 C ATOM 536 O ARG A 39 8.721 9.227 -1.089 1.00 0.00 O ATOM 537 CB ARG A 39 6.292 10.798 0.775 1.00 0.00 C ATOM 538 CG ARG A 39 5.370 12.037 0.841 1.00 0.00 C ATOM 539 CD ARG A 39 5.109 12.411 2.313 1.00 0.00 C ATOM 540 NE ARG A 39 4.502 11.233 3.006 1.00 0.00 N ATOM 541 CZ ARG A 39 5.053 10.759 4.091 1.00 0.00 C ATOM 542 NH1 ARG A 39 6.090 9.976 3.984 1.00 0.00 N ATOM 543 NH2 ARG A 39 4.548 11.087 5.248 1.00 0.00 N ATOM 0 H ARG A 39 5.139 9.385 -1.543 1.00 0.00 H new ATOM 0 HA ARG A 39 7.326 11.339 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.771 9.932 1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.171 10.962 1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.832 12.875 0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.427 11.828 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.040 12.698 2.801 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.441 13.270 2.372 1.00 0.00 H new ATOM 0 HE ARG A 39 3.658 10.800 2.631 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.459 9.742 3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.532 9.598 4.822 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.737 11.704 5.294 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.964 10.727 6.107 1.00 0.00 H new ATOM 557 N ASN A 40 6.940 8.145 -0.286 1.00 0.00 N ATOM 558 CA ASN A 40 7.614 6.812 -0.244 1.00 0.00 C ATOM 559 C ASN A 40 7.690 6.190 -1.644 1.00 0.00 C ATOM 560 O ASN A 40 6.725 6.221 -2.382 1.00 0.00 O ATOM 561 CB ASN A 40 6.816 5.895 0.701 1.00 0.00 C ATOM 562 CG ASN A 40 6.997 6.372 2.148 1.00 0.00 C ATOM 563 OD1 ASN A 40 7.635 5.726 2.955 1.00 0.00 O ATOM 564 ND2 ASN A 40 6.450 7.499 2.514 1.00 0.00 N ATOM 0 H ASN A 40 5.971 8.139 0.033 1.00 0.00 H new ATOM 0 HA ASN A 40 8.635 6.933 0.119 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.760 5.908 0.432 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.158 4.865 0.601 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.560 7.832 3.472 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.913 8.047 1.842 1.00 0.00 H new ATOM 571 N CYS A 41 8.845 5.649 -1.941 1.00 0.00 N ATOM 572 CA CYS A 41 9.100 4.996 -3.261 1.00 0.00 C ATOM 573 C CYS A 41 9.271 3.491 -3.026 1.00 0.00 C ATOM 574 O CYS A 41 10.083 3.089 -2.214 1.00 0.00 O ATOM 575 CB CYS A 41 10.372 5.632 -3.862 1.00 0.00 C ATOM 576 SG CYS A 41 10.189 7.350 -4.403 1.00 0.00 S ATOM 0 H CYS A 41 9.643 5.633 -1.306 1.00 0.00 H new ATOM 0 HA CYS A 41 8.275 5.139 -3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.169 5.584 -3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.692 5.031 -4.713 1.00 0.00 H new ATOM 581 N ASP A 42 8.501 2.705 -3.742 1.00 0.00 N ATOM 582 CA ASP A 42 8.572 1.215 -3.601 1.00 0.00 C ATOM 583 C ASP A 42 8.803 0.503 -4.954 1.00 0.00 C ATOM 584 O ASP A 42 7.913 -0.139 -5.477 1.00 0.00 O ATOM 585 CB ASP A 42 7.244 0.756 -2.930 1.00 0.00 C ATOM 586 CG ASP A 42 7.461 -0.566 -2.175 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.439 -1.585 -2.842 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.636 -0.484 -0.971 1.00 0.00 O ATOM 0 H ASP A 42 7.820 3.036 -4.425 1.00 0.00 H new ATOM 0 HA ASP A 42 9.430 0.942 -2.986 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.892 1.524 -2.241 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.470 0.628 -3.687 1.00 0.00 H new ATOM 593 N PRO A 43 10.001 0.625 -5.489 1.00 0.00 N ATOM 594 CA PRO A 43 10.370 -0.020 -6.778 1.00 0.00 C ATOM 595 C PRO A 43 10.312 -1.551 -6.710 1.00 0.00 C ATOM 596 O PRO A 43 10.071 -2.202 -7.708 1.00 0.00 O ATOM 597 CB PRO A 43 11.783 0.481 -7.114 1.00 0.00 C ATOM 598 CG PRO A 43 12.277 1.305 -5.894 1.00 0.00 C ATOM 599 CD PRO A 43 11.115 1.407 -4.887 1.00 0.00 C ATOM 0 HA PRO A 43 9.656 0.249 -7.557 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.452 -0.357 -7.310 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.770 1.096 -8.014 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.140 0.824 -5.433 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.597 2.298 -6.209 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.400 1.002 -3.916 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.824 2.445 -4.726 1.00 0.00 H new ATOM 607 N ARG A 44 10.536 -2.074 -5.530 1.00 0.00 N ATOM 608 CA ARG A 44 10.510 -3.557 -5.334 1.00 0.00 C ATOM 609 C ARG A 44 9.124 -4.155 -5.621 1.00 0.00 C ATOM 610 O ARG A 44 9.017 -5.349 -5.817 1.00 0.00 O ATOM 611 CB ARG A 44 10.935 -3.873 -3.876 1.00 0.00 C ATOM 612 CG ARG A 44 9.981 -3.198 -2.871 1.00 0.00 C ATOM 613 CD ARG A 44 10.513 -3.377 -1.440 1.00 0.00 C ATOM 614 NE ARG A 44 9.887 -2.330 -0.578 1.00 0.00 N ATOM 615 CZ ARG A 44 10.533 -1.224 -0.326 1.00 0.00 C ATOM 616 NH1 ARG A 44 10.615 -0.317 -1.259 1.00 0.00 N ATOM 617 NH2 ARG A 44 11.072 -1.063 0.851 1.00 0.00 N ATOM 0 H ARG A 44 10.737 -1.534 -4.688 1.00 0.00 H new ATOM 0 HA ARG A 44 11.204 -4.010 -6.042 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.934 -4.951 -3.718 1.00 0.00 H new ATOM 0 HB3 ARG A 44 11.954 -3.527 -3.706 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.887 -2.137 -3.103 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.985 -3.632 -2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.272 -4.372 -1.066 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.599 -3.285 -1.423 1.00 0.00 H new ATOM 0 HE ARG A 44 8.957 -2.479 -0.187 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.179 -0.478 -2.167 1.00 0.00 H new ATOM 0 HH12 ARG A 44 11.116 0.554 -1.081 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.985 -1.795 1.556 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.581 -0.205 1.066 1.00 0.00 H new ATOM 631 N ILE A 45 8.111 -3.321 -5.637 1.00 0.00 N ATOM 632 CA ILE A 45 6.723 -3.810 -5.911 1.00 0.00 C ATOM 633 C ILE A 45 6.608 -4.243 -7.380 1.00 0.00 C ATOM 634 O ILE A 45 7.396 -3.821 -8.206 1.00 0.00 O ATOM 635 CB ILE A 45 5.718 -2.654 -5.586 1.00 0.00 C ATOM 636 CG1 ILE A 45 4.356 -3.233 -5.111 1.00 0.00 C ATOM 637 CG2 ILE A 45 5.491 -1.716 -6.804 1.00 0.00 C ATOM 638 CD1 ILE A 45 3.591 -2.164 -4.291 1.00 0.00 C ATOM 0 H ILE A 45 8.187 -2.317 -5.471 1.00 0.00 H new ATOM 0 HA ILE A 45 6.491 -4.673 -5.287 1.00 0.00 H new ATOM 0 HB ILE A 45 6.162 -2.062 -4.786 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.761 -3.540 -5.971 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.520 -4.123 -4.503 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.787 -0.930 -6.531 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.439 -1.267 -7.100 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.087 -2.292 -7.637 1.00 0.00 H new ATOM 0 HD11 ILE A 45 2.637 -2.574 -3.960 1.00 0.00 H new ATOM 0 HD12 ILE A 45 4.184 -1.878 -3.422 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.413 -1.287 -4.913 1.00 0.00 H new ATOM 650 N ALA A 46 5.631 -5.069 -7.657 1.00 0.00 N ATOM 651 CA ALA A 46 5.412 -5.561 -9.048 1.00 0.00 C ATOM 652 C ALA A 46 3.986 -5.240 -9.482 1.00 0.00 C ATOM 653 O ALA A 46 3.769 -4.766 -10.581 1.00 0.00 O ATOM 654 CB ALA A 46 5.640 -7.061 -9.079 1.00 0.00 C ATOM 0 H ALA A 46 4.969 -5.427 -6.969 1.00 0.00 H new ATOM 0 HA ALA A 46 6.107 -5.073 -9.731 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.483 -7.432 -10.092 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.661 -7.280 -8.767 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.940 -7.549 -8.401 1.00 0.00 H new ATOM 660 N TYR A 47 3.059 -5.508 -8.597 1.00 0.00 N ATOM 661 CA TYR A 47 1.616 -5.240 -8.904 1.00 0.00 C ATOM 662 C TYR A 47 0.755 -5.495 -7.662 1.00 0.00 C ATOM 663 O TYR A 47 1.272 -5.675 -6.578 1.00 0.00 O ATOM 664 CB TYR A 47 1.151 -6.168 -10.079 1.00 0.00 C ATOM 665 CG TYR A 47 1.728 -7.589 -9.936 1.00 0.00 C ATOM 666 CD1 TYR A 47 1.215 -8.477 -9.008 1.00 0.00 C ATOM 667 CD2 TYR A 47 2.773 -7.998 -10.743 1.00 0.00 C ATOM 668 CE1 TYR A 47 1.741 -9.747 -8.894 1.00 0.00 C ATOM 669 CE2 TYR A 47 3.297 -9.267 -10.627 1.00 0.00 C ATOM 670 CZ TYR A 47 2.784 -10.151 -9.702 1.00 0.00 C ATOM 671 OH TYR A 47 3.308 -11.422 -9.589 1.00 0.00 O ATOM 0 H TYR A 47 3.237 -5.901 -7.673 1.00 0.00 H new ATOM 0 HA TYR A 47 1.500 -4.197 -9.200 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.062 -6.216 -10.097 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.467 -5.739 -11.030 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.398 -8.174 -8.369 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.183 -7.315 -11.472 1.00 0.00 H new ATOM 0 HE1 TYR A 47 1.333 -10.432 -8.165 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.114 -9.571 -11.264 1.00 0.00 H new ATOM 0 HH TYR A 47 3.059 -11.802 -8.721 1.00 0.00 H new ATOM 681 N GLY A 48 -0.539 -5.498 -7.859 1.00 0.00 N ATOM 682 CA GLY A 48 -1.501 -5.736 -6.742 1.00 0.00 C ATOM 683 C GLY A 48 -2.338 -6.970 -7.078 1.00 0.00 C ATOM 684 O GLY A 48 -3.081 -6.962 -8.041 1.00 0.00 O ATOM 0 H GLY A 48 -0.977 -5.342 -8.767 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.964 -5.886 -5.805 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.145 -4.867 -6.605 1.00 0.00 H new ATOM 688 N ILE A 49 -2.195 -7.995 -6.274 1.00 0.00 N ATOM 689 CA ILE A 49 -2.964 -9.253 -6.507 1.00 0.00 C ATOM 690 C ILE A 49 -4.406 -9.136 -5.963 1.00 0.00 C ATOM 691 O ILE A 49 -4.656 -9.431 -4.811 1.00 0.00 O ATOM 692 CB ILE A 49 -2.224 -10.446 -5.809 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.762 -10.576 -6.341 1.00 0.00 C ATOM 694 CG2 ILE A 49 -2.991 -11.771 -6.101 1.00 0.00 C ATOM 695 CD1 ILE A 49 0.020 -11.607 -5.503 1.00 0.00 C ATOM 0 H ILE A 49 -1.576 -8.013 -5.464 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.025 -9.430 -7.581 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.194 -10.256 -4.736 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.774 -10.881 -7.387 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.264 -9.608 -6.297 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.479 -12.602 -5.617 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.007 -11.696 -5.714 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.024 -11.943 -7.177 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.038 -11.689 -5.884 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.047 -11.285 -4.462 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.471 -12.578 -5.570 1.00 0.00 H new ATOM 707 N CYS A 50 -5.315 -8.705 -6.804 1.00 0.00 N ATOM 708 CA CYS A 50 -6.746 -8.571 -6.371 1.00 0.00 C ATOM 709 C CYS A 50 -7.407 -9.968 -6.424 1.00 0.00 C ATOM 710 O CYS A 50 -7.337 -10.612 -7.453 1.00 0.00 O ATOM 711 CB CYS A 50 -7.516 -7.616 -7.317 1.00 0.00 C ATOM 712 SG CYS A 50 -7.652 -5.847 -6.944 1.00 0.00 S ATOM 0 H CYS A 50 -5.130 -8.440 -7.771 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.777 -8.164 -5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.055 -7.701 -8.301 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.531 -8.003 -7.406 1.00 0.00 H new ATOM 717 N PRO A 51 -8.026 -10.409 -5.347 1.00 0.00 N ATOM 718 CA PRO A 51 -8.745 -11.713 -5.331 1.00 0.00 C ATOM 719 C PRO A 51 -10.001 -11.613 -6.210 1.00 0.00 C ATOM 720 O PRO A 51 -10.439 -12.583 -6.797 1.00 0.00 O ATOM 721 CB PRO A 51 -9.084 -11.987 -3.863 1.00 0.00 C ATOM 722 CG PRO A 51 -8.858 -10.649 -3.101 1.00 0.00 C ATOM 723 CD PRO A 51 -8.095 -9.693 -4.044 1.00 0.00 C ATOM 0 HA PRO A 51 -8.148 -12.531 -5.734 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -10.116 -12.323 -3.759 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.449 -12.776 -3.459 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.812 -10.212 -2.804 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.288 -10.821 -2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.615 -8.740 -4.145 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.098 -9.474 -3.661 1.00 0.00 H new