USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.253 K(o=0.25,f=-1.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.193 X(o=-0.19,f=-0.068) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -105:sc= 0.283 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.023 10.252 -4.344 1.00 0.00 N ATOM 2 CA LYS A 1 4.267 10.506 -3.080 1.00 0.00 C ATOM 3 C LYS A 1 3.808 9.181 -2.452 1.00 0.00 C ATOM 4 O LYS A 1 4.033 8.114 -2.996 1.00 0.00 O ATOM 5 CB LYS A 1 3.060 11.353 -3.496 1.00 0.00 C ATOM 6 CG LYS A 1 2.903 12.534 -2.534 1.00 0.00 C ATOM 7 CD LYS A 1 3.526 13.790 -3.151 1.00 0.00 C ATOM 8 CE LYS A 1 5.028 13.824 -2.849 1.00 0.00 C ATOM 9 NZ LYS A 1 5.557 14.985 -3.622 1.00 0.00 N ATOM 0 H1 LYS A 1 5.326 11.158 -4.755 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.859 9.669 -4.137 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.411 9.752 -5.020 1.00 0.00 H new ATOM 0 HA LYS A 1 4.879 11.011 -2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.192 11.717 -4.515 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.156 10.744 -3.490 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.847 12.706 -2.324 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.385 12.307 -1.583 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.362 13.797 -4.229 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.044 14.681 -2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.212 13.945 -1.782 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.512 12.896 -3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.581 15.070 -3.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.375 14.839 -4.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.084 15.856 -3.307 1.00 0.00 H new ATOM 25 N CYS A 2 3.165 9.243 -1.311 1.00 0.00 N ATOM 26 CA CYS A 2 2.687 7.991 -0.641 1.00 0.00 C ATOM 27 C CYS A 2 1.523 7.371 -1.426 1.00 0.00 C ATOM 28 O CYS A 2 0.828 8.047 -2.163 1.00 0.00 O ATOM 29 CB CYS A 2 2.225 8.432 0.752 1.00 0.00 C ATOM 30 SG CYS A 2 1.329 7.081 1.542 1.00 0.00 S ATOM 0 H CYS A 2 2.950 10.107 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 2 3.468 7.233 -0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.084 8.717 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.585 9.311 0.674 1.00 0.00 H new ATOM 35 N LEU A 3 1.306 6.086 -1.268 1.00 0.00 N ATOM 36 CA LEU A 3 0.189 5.408 -2.000 1.00 0.00 C ATOM 37 C LEU A 3 -1.168 5.847 -1.431 1.00 0.00 C ATOM 38 O LEU A 3 -1.316 5.985 -0.231 1.00 0.00 O ATOM 39 CB LEU A 3 0.398 3.909 -1.764 1.00 0.00 C ATOM 40 CG LEU A 3 1.743 3.469 -2.348 1.00 0.00 C ATOM 41 CD1 LEU A 3 2.024 2.020 -1.939 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.698 3.568 -3.876 1.00 0.00 C ATOM 0 H LEU A 3 1.856 5.477 -0.662 1.00 0.00 H new ATOM 0 HA LEU A 3 0.191 5.659 -3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.368 3.693 -0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.411 3.343 -2.226 1.00 0.00 H new ATOM 0 HG LEU A 3 2.533 4.117 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.981 1.704 -2.354 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.058 1.949 -0.852 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.233 1.374 -2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.657 3.254 -4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.909 2.922 -4.259 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.497 4.599 -4.168 1.00 0.00 H new ATOM 54 N PRO A 4 -2.120 6.042 -2.313 1.00 0.00 N ATOM 55 CA PRO A 4 -3.483 6.462 -1.886 1.00 0.00 C ATOM 56 C PRO A 4 -4.198 5.315 -1.156 1.00 0.00 C ATOM 57 O PRO A 4 -3.780 4.174 -1.240 1.00 0.00 O ATOM 58 CB PRO A 4 -4.183 6.795 -3.204 1.00 0.00 C ATOM 59 CG PRO A 4 -3.452 6.001 -4.238 1.00 0.00 C ATOM 60 CD PRO A 4 -2.026 5.890 -3.771 1.00 0.00 C ATOM 0 HA PRO A 4 -3.475 7.300 -1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.238 6.524 -3.171 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.135 7.863 -3.418 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.899 5.014 -4.355 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.504 6.491 -5.210 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.589 4.930 -4.045 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.399 6.664 -4.214 1.00 0.00 H new ATOM 68 N PRO A 5 -5.256 5.654 -0.459 1.00 0.00 N ATOM 69 CA PRO A 5 -6.031 4.634 0.292 1.00 0.00 C ATOM 70 C PRO A 5 -6.781 3.712 -0.680 1.00 0.00 C ATOM 71 O PRO A 5 -7.452 4.166 -1.590 1.00 0.00 O ATOM 72 CB PRO A 5 -7.000 5.461 1.133 1.00 0.00 C ATOM 73 CG PRO A 5 -7.137 6.758 0.399 1.00 0.00 C ATOM 74 CD PRO A 5 -5.827 7.001 -0.305 1.00 0.00 C ATOM 0 HA PRO A 5 -5.407 3.982 0.902 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.963 4.960 1.233 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.615 5.616 2.141 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.958 6.712 -0.317 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.361 7.571 1.089 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.975 7.485 -1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.173 7.648 0.279 1.00 0.00 H new ATOM 82 N GLY A 6 -6.663 2.422 -0.494 1.00 0.00 N ATOM 83 CA GLY A 6 -7.354 1.456 -1.401 1.00 0.00 C ATOM 84 C GLY A 6 -6.335 0.775 -2.329 1.00 0.00 C ATOM 85 O GLY A 6 -6.706 0.047 -3.231 1.00 0.00 O ATOM 0 H GLY A 6 -6.114 1.994 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.879 0.704 -0.811 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.105 1.977 -1.994 1.00 0.00 H new ATOM 89 N LYS A 7 -5.054 0.993 -2.117 1.00 0.00 N ATOM 90 CA LYS A 7 -4.025 0.347 -2.989 1.00 0.00 C ATOM 91 C LYS A 7 -3.693 -1.052 -2.454 1.00 0.00 C ATOM 92 O LYS A 7 -3.352 -1.204 -1.297 1.00 0.00 O ATOM 93 CB LYS A 7 -2.795 1.259 -2.913 1.00 0.00 C ATOM 94 CG LYS A 7 -3.059 2.550 -3.691 1.00 0.00 C ATOM 95 CD LYS A 7 -3.056 2.259 -5.194 1.00 0.00 C ATOM 96 CE LYS A 7 -1.801 2.861 -5.833 1.00 0.00 C ATOM 97 NZ LYS A 7 -1.329 1.837 -6.809 1.00 0.00 N ATOM 0 H LYS A 7 -4.682 1.590 -1.378 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.371 0.227 -4.016 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.566 1.491 -1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.925 0.747 -3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.019 2.974 -3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.296 3.291 -3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.083 1.183 -5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.949 2.679 -5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.026 3.804 -6.330 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.039 3.070 -5.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.471 2.181 -7.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.115 0.952 -6.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.072 1.663 -7.516 1.00 0.00 H new ATOM 111 N PRO A 8 -3.812 -2.038 -3.314 1.00 0.00 N ATOM 112 CA PRO A 8 -3.528 -3.439 -2.906 1.00 0.00 C ATOM 113 C PRO A 8 -2.021 -3.661 -2.724 1.00 0.00 C ATOM 114 O PRO A 8 -1.275 -3.728 -3.685 1.00 0.00 O ATOM 115 CB PRO A 8 -4.073 -4.268 -4.067 1.00 0.00 C ATOM 116 CG PRO A 8 -4.046 -3.350 -5.248 1.00 0.00 C ATOM 117 CD PRO A 8 -4.214 -1.945 -4.723 1.00 0.00 C ATOM 0 HA PRO A 8 -3.981 -3.705 -1.951 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.461 -5.153 -4.241 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.085 -4.616 -3.862 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.106 -3.448 -5.791 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.845 -3.598 -5.947 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.590 -1.238 -5.270 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.244 -1.603 -4.822 1.00 0.00 H new ATOM 125 N CYS A 9 -1.571 -3.780 -1.498 1.00 0.00 N ATOM 126 CA CYS A 9 -0.112 -4.004 -1.252 1.00 0.00 C ATOM 127 C CYS A 9 0.210 -5.501 -1.315 1.00 0.00 C ATOM 128 O CYS A 9 -0.612 -6.338 -0.987 1.00 0.00 O ATOM 129 CB CYS A 9 0.162 -3.443 0.150 1.00 0.00 C ATOM 130 SG CYS A 9 -0.694 -4.431 1.406 1.00 0.00 S ATOM 0 H CYS A 9 -2.149 -3.732 -0.659 1.00 0.00 H new ATOM 0 HA CYS A 9 0.509 -3.515 -2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.234 -3.445 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.171 -2.406 0.205 1.00 0.00 H new ATOM 135 N TYR A 10 1.399 -5.841 -1.744 1.00 0.00 N ATOM 136 CA TYR A 10 1.781 -7.280 -1.840 1.00 0.00 C ATOM 137 C TYR A 10 2.626 -7.688 -0.628 1.00 0.00 C ATOM 138 O TYR A 10 3.838 -7.793 -0.707 1.00 0.00 O ATOM 139 CB TYR A 10 2.586 -7.392 -3.142 1.00 0.00 C ATOM 140 CG TYR A 10 1.860 -8.303 -4.104 1.00 0.00 C ATOM 141 CD1 TYR A 10 0.893 -7.779 -4.970 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.154 -9.671 -4.127 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.221 -8.623 -5.860 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.480 -10.516 -5.016 1.00 0.00 C ATOM 145 CZ TYR A 10 0.514 -9.993 -5.883 1.00 0.00 C ATOM 146 OH TYR A 10 -0.150 -10.826 -6.759 1.00 0.00 O ATOM 0 H TYR A 10 2.122 -5.182 -2.032 1.00 0.00 H new ATOM 0 HA TYR A 10 0.914 -7.941 -1.847 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.718 -6.406 -3.587 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.582 -7.784 -2.934 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.666 -6.723 -4.951 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.901 -10.074 -3.459 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.524 -8.219 -6.530 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.705 -11.572 -5.033 1.00 0.00 H new ATOM 0 HH TYR A 10 0.173 -11.744 -6.646 1.00 0.00 H new ATOM 156 N GLY A 11 1.989 -7.916 0.498 1.00 0.00 N ATOM 157 CA GLY A 11 2.736 -8.317 1.729 1.00 0.00 C ATOM 158 C GLY A 11 3.793 -7.261 2.058 1.00 0.00 C ATOM 159 O GLY A 11 3.495 -6.087 2.166 1.00 0.00 O ATOM 0 H GLY A 11 0.979 -7.840 0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.046 -8.427 2.565 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.211 -9.286 1.578 1.00 0.00 H new ATOM 163 N ALA A 12 5.029 -7.672 2.213 1.00 0.00 N ATOM 164 CA ALA A 12 6.114 -6.696 2.530 1.00 0.00 C ATOM 165 C ALA A 12 7.205 -6.730 1.446 1.00 0.00 C ATOM 166 O ALA A 12 8.364 -6.474 1.715 1.00 0.00 O ATOM 167 CB ALA A 12 6.672 -7.150 3.882 1.00 0.00 C ATOM 0 H ALA A 12 5.331 -8.643 2.133 1.00 0.00 H new ATOM 0 HA ALA A 12 5.748 -5.670 2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.477 -6.481 4.186 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.879 -7.127 4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.058 -8.166 3.794 1.00 0.00 H new ATOM 173 N THR A 13 6.840 -7.035 0.221 1.00 0.00 N ATOM 174 CA THR A 13 7.853 -7.076 -0.880 1.00 0.00 C ATOM 175 C THR A 13 7.678 -5.854 -1.791 1.00 0.00 C ATOM 176 O THR A 13 7.234 -5.962 -2.920 1.00 0.00 O ATOM 177 CB THR A 13 7.572 -8.375 -1.648 1.00 0.00 C ATOM 178 OG1 THR A 13 7.607 -9.480 -0.751 1.00 0.00 O ATOM 179 CG2 THR A 13 8.630 -8.565 -2.739 1.00 0.00 C ATOM 0 H THR A 13 5.885 -7.257 -0.062 1.00 0.00 H new ATOM 0 HA THR A 13 8.876 -7.053 -0.504 1.00 0.00 H new ATOM 0 HB THR A 13 6.585 -8.316 -2.107 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.426 -10.307 -1.244 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.429 -9.488 -3.284 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.597 -7.722 -3.429 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.618 -8.621 -2.282 1.00 0.00 H new ATOM 187 N GLN A 14 8.027 -4.690 -1.302 1.00 0.00 N ATOM 188 CA GLN A 14 7.887 -3.450 -2.127 1.00 0.00 C ATOM 189 C GLN A 14 8.599 -2.274 -1.446 1.00 0.00 C ATOM 190 O GLN A 14 8.548 -2.121 -0.238 1.00 0.00 O ATOM 191 CB GLN A 14 6.377 -3.180 -2.223 1.00 0.00 C ATOM 192 CG GLN A 14 5.757 -3.122 -0.821 1.00 0.00 C ATOM 193 CD GLN A 14 4.252 -2.860 -0.936 1.00 0.00 C ATOM 194 OE1 GLN A 14 3.516 -3.691 -1.433 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.758 -1.737 -0.489 1.00 0.00 N ATOM 0 H GLN A 14 8.404 -4.545 -0.365 1.00 0.00 H new ATOM 0 HA GLN A 14 8.336 -3.570 -3.113 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.201 -2.239 -2.745 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.897 -3.964 -2.808 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.934 -4.060 -0.295 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.230 -2.334 -0.235 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.374 -1.039 -0.072 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.756 -1.558 -0.557 1.00 0.00 H new ATOM 204 N LYS A 15 9.253 -1.436 -2.212 1.00 0.00 N ATOM 205 CA LYS A 15 9.960 -0.259 -1.614 1.00 0.00 C ATOM 206 C LYS A 15 9.032 0.966 -1.585 1.00 0.00 C ATOM 207 O LYS A 15 9.484 2.096 -1.580 1.00 0.00 O ATOM 208 CB LYS A 15 11.171 -0.011 -2.525 1.00 0.00 C ATOM 209 CG LYS A 15 12.460 -0.380 -1.782 1.00 0.00 C ATOM 210 CD LYS A 15 12.392 -1.840 -1.314 1.00 0.00 C ATOM 211 CE LYS A 15 13.498 -2.651 -1.995 1.00 0.00 C ATOM 212 NZ LYS A 15 12.913 -4.008 -2.206 1.00 0.00 N ATOM 0 H LYS A 15 9.328 -1.515 -3.226 1.00 0.00 H new ATOM 0 HA LYS A 15 10.264 -0.442 -0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.082 -0.605 -3.435 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.202 1.035 -2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 15 13.321 -0.238 -2.436 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.598 0.280 -0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.505 -1.891 -0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.417 -2.264 -1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.793 -2.198 -2.941 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.391 -2.699 -1.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.615 -4.620 -2.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.648 -4.418 -1.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.068 -3.932 -2.808 1.00 0.00 H new ATOM 226 N ILE A 16 7.741 0.743 -1.555 1.00 0.00 N ATOM 227 CA ILE A 16 6.777 1.884 -1.515 1.00 0.00 C ATOM 228 C ILE A 16 5.974 1.844 -0.204 1.00 0.00 C ATOM 229 O ILE A 16 5.244 0.905 0.049 1.00 0.00 O ATOM 230 CB ILE A 16 5.866 1.700 -2.743 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.865 2.862 -2.823 1.00 0.00 C ATOM 232 CG2 ILE A 16 5.094 0.376 -2.646 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.604 4.175 -3.098 1.00 0.00 C ATOM 0 H ILE A 16 7.313 -0.183 -1.557 1.00 0.00 H new ATOM 0 HA ILE A 16 7.276 2.853 -1.545 1.00 0.00 H new ATOM 0 HB ILE A 16 6.489 1.685 -3.637 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.138 2.672 -3.613 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.308 2.938 -1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.455 0.262 -3.522 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.799 -0.454 -2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.479 0.379 -1.746 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.885 4.993 -3.153 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.313 4.369 -2.293 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.140 4.099 -4.044 1.00 0.00 H new ATOM 245 N PRO A 17 6.151 2.867 0.597 1.00 0.00 N ATOM 246 CA PRO A 17 5.445 2.945 1.900 1.00 0.00 C ATOM 247 C PRO A 17 3.977 3.332 1.696 1.00 0.00 C ATOM 248 O PRO A 17 3.670 4.328 1.066 1.00 0.00 O ATOM 249 CB PRO A 17 6.189 4.050 2.645 1.00 0.00 C ATOM 250 CG PRO A 17 6.789 4.907 1.573 1.00 0.00 C ATOM 251 CD PRO A 17 7.016 4.033 0.368 1.00 0.00 C ATOM 0 HA PRO A 17 5.440 1.996 2.437 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.512 4.625 3.276 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.959 3.637 3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.124 5.734 1.326 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.728 5.344 1.912 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.751 4.550 -0.554 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.062 3.741 0.280 1.00 0.00 H new ATOM 259 N CYS A 18 3.066 2.561 2.234 1.00 0.00 N ATOM 260 CA CYS A 18 1.618 2.896 2.083 1.00 0.00 C ATOM 261 C CYS A 18 1.228 3.949 3.122 1.00 0.00 C ATOM 262 O CYS A 18 1.765 3.979 4.216 1.00 0.00 O ATOM 263 CB CYS A 18 0.869 1.585 2.326 1.00 0.00 C ATOM 264 SG CYS A 18 0.452 0.831 0.735 1.00 0.00 S ATOM 0 H CYS A 18 3.262 1.716 2.770 1.00 0.00 H new ATOM 0 HA CYS A 18 1.383 3.307 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.485 0.904 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.038 1.772 2.902 1.00 0.00 H new ATOM 269 N CYS A 19 0.306 4.819 2.790 1.00 0.00 N ATOM 270 CA CYS A 19 -0.109 5.881 3.760 1.00 0.00 C ATOM 271 C CYS A 19 -0.595 5.245 5.071 1.00 0.00 C ATOM 272 O CYS A 19 -0.363 5.768 6.144 1.00 0.00 O ATOM 273 CB CYS A 19 -1.239 6.646 3.067 1.00 0.00 C ATOM 274 SG CYS A 19 -0.512 7.833 1.908 1.00 0.00 S ATOM 0 H CYS A 19 -0.176 4.840 1.892 1.00 0.00 H new ATOM 0 HA CYS A 19 0.716 6.543 4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.894 5.954 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.852 7.165 3.804 1.00 0.00 H new ATOM 279 N GLY A 20 -1.249 4.113 4.985 1.00 0.00 N ATOM 280 CA GLY A 20 -1.736 3.423 6.216 1.00 0.00 C ATOM 281 C GLY A 20 -1.016 2.079 6.355 1.00 0.00 C ATOM 282 O GLY A 20 0.199 2.015 6.340 1.00 0.00 O ATOM 0 H GLY A 20 -1.467 3.636 4.110 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.549 4.042 7.093 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.813 3.268 6.159 1.00 0.00 H new ATOM 286 N VAL A 21 -1.756 1.007 6.485 1.00 0.00 N ATOM 287 CA VAL A 21 -1.121 -0.343 6.620 1.00 0.00 C ATOM 288 C VAL A 21 -1.775 -1.326 5.646 1.00 0.00 C ATOM 289 O VAL A 21 -2.724 -0.995 4.959 1.00 0.00 O ATOM 290 CB VAL A 21 -1.368 -0.795 8.071 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.269 -1.772 8.495 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.359 0.411 9.019 1.00 0.00 C ATOM 0 H VAL A 21 -2.776 1.007 6.504 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.056 -0.307 6.393 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.342 -1.281 8.123 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.443 -2.092 9.522 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.281 -2.641 7.837 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.701 -1.280 8.428 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.535 0.073 10.040 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.391 0.910 8.964 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.144 1.109 8.728 1.00 0.00 H new ATOM 302 N CYS A 22 -1.278 -2.534 5.587 1.00 0.00 N ATOM 303 CA CYS A 22 -1.871 -3.545 4.659 1.00 0.00 C ATOM 304 C CYS A 22 -3.108 -4.184 5.301 1.00 0.00 C ATOM 305 O CYS A 22 -3.009 -4.891 6.288 1.00 0.00 O ATOM 306 CB CYS A 22 -0.777 -4.594 4.436 1.00 0.00 C ATOM 307 SG CYS A 22 0.328 -4.048 3.108 1.00 0.00 S ATOM 0 H CYS A 22 -0.488 -2.865 6.140 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.191 -3.097 3.718 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.211 -4.744 5.355 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.226 -5.553 4.178 1.00 0.00 H new ATOM 312 N SER A 23 -4.270 -3.938 4.748 1.00 0.00 N ATOM 313 CA SER A 23 -5.517 -4.525 5.321 1.00 0.00 C ATOM 314 C SER A 23 -6.198 -5.421 4.281 1.00 0.00 C ATOM 315 O SER A 23 -6.835 -4.940 3.362 1.00 0.00 O ATOM 316 CB SER A 23 -6.395 -3.323 5.667 1.00 0.00 C ATOM 317 OG SER A 23 -7.614 -3.774 6.245 1.00 0.00 O ATOM 0 H SER A 23 -4.407 -3.354 3.923 1.00 0.00 H new ATOM 0 HA SER A 23 -5.325 -5.147 6.195 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.872 -2.666 6.362 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.600 -2.739 4.770 1.00 0.00 H new ATOM 0 HG SER A 23 -8.176 -3.002 6.468 1.00 0.00 H new ATOM 323 N HIS A 24 -6.059 -6.720 4.414 1.00 0.00 N ATOM 324 CA HIS A 24 -6.683 -7.664 3.432 1.00 0.00 C ATOM 325 C HIS A 24 -6.247 -7.300 2.004 1.00 0.00 C ATOM 326 O HIS A 24 -7.066 -7.097 1.126 1.00 0.00 O ATOM 327 CB HIS A 24 -8.200 -7.488 3.610 1.00 0.00 C ATOM 328 CG HIS A 24 -8.897 -8.809 3.405 1.00 0.00 C ATOM 329 ND1 HIS A 24 -10.215 -9.013 3.780 1.00 0.00 N ATOM 330 CD2 HIS A 24 -8.473 -10.002 2.867 1.00 0.00 C ATOM 331 CE1 HIS A 24 -10.537 -10.280 3.465 1.00 0.00 C ATOM 332 NE2 HIS A 24 -9.511 -10.928 2.907 1.00 0.00 N ATOM 0 H HIS A 24 -5.536 -7.169 5.166 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.381 -8.698 3.598 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.416 -7.104 4.607 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.576 -6.754 2.897 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.485 -10.191 2.474 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.507 -10.720 3.642 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.492 -11.894 2.580 1.00 0.00 H new ATOM 340 N ASN A 25 -4.954 -7.211 1.778 1.00 0.00 N ATOM 341 CA ASN A 25 -4.422 -6.856 0.421 1.00 0.00 C ATOM 342 C ASN A 25 -4.846 -5.428 0.029 1.00 0.00 C ATOM 343 O ASN A 25 -5.251 -5.178 -1.091 1.00 0.00 O ATOM 344 CB ASN A 25 -5.017 -7.893 -0.544 1.00 0.00 C ATOM 345 CG ASN A 25 -3.906 -8.469 -1.430 1.00 0.00 C ATOM 346 OD1 ASN A 25 -3.552 -9.625 -1.304 1.00 0.00 O ATOM 347 ND2 ASN A 25 -3.338 -7.710 -2.328 1.00 0.00 N ATOM 0 H ASN A 25 -4.237 -7.371 2.486 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.332 -6.873 0.397 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.499 -8.693 0.018 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.786 -7.430 -1.163 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.599 -8.088 -2.921 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.633 -6.740 -2.436 1.00 0.00 H new ATOM 354 N LYS A 26 -4.745 -4.495 0.949 1.00 0.00 N ATOM 355 CA LYS A 26 -5.126 -3.074 0.650 1.00 0.00 C ATOM 356 C LYS A 26 -4.244 -2.117 1.456 1.00 0.00 C ATOM 357 O LYS A 26 -3.406 -2.536 2.227 1.00 0.00 O ATOM 358 CB LYS A 26 -6.586 -2.932 1.096 1.00 0.00 C ATOM 359 CG LYS A 26 -7.475 -3.895 0.303 1.00 0.00 C ATOM 360 CD LYS A 26 -8.935 -3.435 0.387 1.00 0.00 C ATOM 361 CE LYS A 26 -9.363 -3.350 1.857 1.00 0.00 C ATOM 362 NZ LYS A 26 -10.820 -3.658 1.858 1.00 0.00 N ATOM 0 H LYS A 26 -4.413 -4.658 1.900 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.999 -2.836 -0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.671 -3.141 2.162 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.922 -1.906 0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.153 -3.929 -0.738 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.378 -4.906 0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.049 -2.463 -0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.578 -4.132 -0.150 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.810 -4.062 2.470 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.170 -2.359 2.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.183 -3.618 2.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.323 -2.961 1.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.974 -4.611 1.470 1.00 0.00 H new ATOM 376 N CYS A 27 -4.431 -0.834 1.285 1.00 0.00 N ATOM 377 CA CYS A 27 -3.604 0.154 2.049 1.00 0.00 C ATOM 378 C CYS A 27 -4.482 1.311 2.533 1.00 0.00 C ATOM 379 O CYS A 27 -5.101 1.998 1.746 1.00 0.00 O ATOM 380 CB CYS A 27 -2.552 0.658 1.060 1.00 0.00 C ATOM 381 SG CYS A 27 -1.088 -0.404 1.154 1.00 0.00 S ATOM 0 H CYS A 27 -5.118 -0.426 0.651 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.145 -0.293 2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.955 0.652 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.283 1.689 1.290 1.00 0.00 H new ATOM 386 N THR A 28 -4.540 1.528 3.821 1.00 0.00 N ATOM 387 CA THR A 28 -5.382 2.644 4.358 1.00 0.00 C ATOM 388 C THR A 28 -4.556 3.940 4.457 1.00 0.00 C ATOM 389 O THR A 28 -3.886 4.265 3.488 1.00 0.00 O ATOM 390 CB THR A 28 -5.849 2.163 5.743 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.725 1.721 6.503 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.848 1.015 5.572 1.00 0.00 C ATOM 393 OXT THR A 28 -4.612 4.593 5.489 1.00 0.00 O ATOM 0 H THR A 28 -4.043 0.983 4.525 1.00 0.00 H new ATOM 0 HA THR A 28 -6.229 2.874 3.712 1.00 0.00 H new ATOM 0 HB THR A 28 -6.332 2.985 6.271 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.719 0.742 6.539 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.180 0.673 6.552 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.707 1.363 4.999 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.369 0.191 5.043 1.00 0.00 H new TER 401 THR A 28