USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 33:sc= 0.179 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 42:sc= 0.0606 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.041 USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= -0.0199 (180deg=-0.333) USER MOD Single : A 25 THR OG1 : rot 39:sc= 0.402 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.515 9.396 -18.309 1.00 0.00 N ATOM 2 CA SER A 1 25.815 10.625 -17.551 1.00 0.00 C ATOM 3 C SER A 1 27.243 11.108 -17.883 1.00 0.00 C ATOM 4 O SER A 1 28.195 10.326 -17.773 1.00 0.00 O ATOM 5 CB SER A 1 25.662 10.351 -16.050 1.00 0.00 C ATOM 6 OG SER A 1 26.575 9.352 -15.611 1.00 0.00 O ATOM 0 H1 SER A 1 24.552 9.075 -18.082 1.00 0.00 H new ATOM 0 H2 SER A 1 25.584 9.591 -19.328 1.00 0.00 H new ATOM 0 H3 SER A 1 26.197 8.654 -18.052 1.00 0.00 H new ATOM 0 HA SER A 1 25.115 11.412 -17.832 1.00 0.00 H new ATOM 0 HB2 SER A 1 25.831 11.272 -15.491 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.641 10.032 -15.839 1.00 0.00 H new ATOM 0 HG SER A 1 27.405 9.418 -16.127 1.00 0.00 H new ATOM 14 N LYS A 2 27.365 12.395 -18.275 1.00 0.00 N ATOM 15 CA LYS A 2 28.660 13.042 -18.649 1.00 0.00 C ATOM 16 C LYS A 2 28.668 14.493 -18.106 1.00 0.00 C ATOM 17 O LYS A 2 27.748 15.249 -18.436 1.00 0.00 O ATOM 18 CB LYS A 2 29.008 12.968 -20.168 1.00 0.00 C ATOM 19 CG LYS A 2 28.055 13.553 -21.261 1.00 0.00 C ATOM 20 CD LYS A 2 28.531 13.458 -22.732 1.00 0.00 C ATOM 21 CE LYS A 2 28.259 12.128 -23.465 1.00 0.00 C ATOM 22 NZ LYS A 2 28.737 12.190 -24.855 1.00 0.00 N ATOM 0 H LYS A 2 26.567 13.026 -18.344 1.00 0.00 H new ATOM 0 HA LYS A 2 29.461 12.469 -18.181 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.973 13.460 -20.295 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.153 11.915 -20.407 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.095 13.043 -21.182 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.878 14.603 -21.029 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.055 14.260 -23.296 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.605 13.645 -22.755 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.755 11.311 -22.941 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.191 11.913 -23.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.544 11.285 -25.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.245 12.956 -25.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.761 12.373 -24.862 1.00 0.00 H new ATOM 36 N TYR A 3 29.709 14.859 -17.319 1.00 0.00 N ATOM 37 CA TYR A 3 29.861 16.211 -16.723 1.00 0.00 C ATOM 38 C TYR A 3 30.432 17.222 -17.750 1.00 0.00 C ATOM 39 O TYR A 3 31.338 16.853 -18.502 1.00 0.00 O ATOM 40 CB TYR A 3 30.735 16.137 -15.434 1.00 0.00 C ATOM 41 CG TYR A 3 32.277 15.863 -15.514 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.786 14.683 -16.048 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.182 16.815 -15.047 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.149 14.479 -16.145 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.543 16.583 -15.106 1.00 0.00 C ATOM 46 CZ TYR A 3 35.027 15.423 -15.665 1.00 0.00 C ATOM 47 OH TYR A 3 36.378 15.207 -15.740 1.00 0.00 O ATOM 0 H TYR A 3 30.470 14.224 -17.078 1.00 0.00 H new ATOM 0 HA TYR A 3 28.874 16.576 -16.440 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.606 17.083 -14.907 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.306 15.359 -14.802 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.107 13.917 -16.391 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.816 17.744 -14.635 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.527 13.575 -16.599 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.230 17.316 -14.711 1.00 0.00 H new ATOM 0 HH TYR A 3 36.854 15.973 -15.357 1.00 0.00 H new ATOM 57 N GLU A 4 29.927 18.466 -17.720 1.00 0.00 N ATOM 58 CA GLU A 4 30.510 19.617 -18.459 1.00 0.00 C ATOM 59 C GLU A 4 30.730 20.620 -17.294 1.00 0.00 C ATOM 60 O GLU A 4 29.758 21.252 -16.868 1.00 0.00 O ATOM 61 CB GLU A 4 29.586 19.969 -19.675 1.00 0.00 C ATOM 62 CG GLU A 4 29.552 21.414 -20.238 1.00 0.00 C ATOM 63 CD GLU A 4 28.506 21.619 -21.332 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.590 20.968 -22.396 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.587 22.442 -21.126 1.00 0.00 O ATOM 0 H GLU A 4 29.097 18.712 -17.181 1.00 0.00 H new ATOM 0 HA GLU A 4 31.456 19.508 -18.990 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.867 19.309 -20.496 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.566 19.709 -19.392 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.353 22.109 -19.422 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.536 21.663 -20.636 1.00 0.00 H new ATOM 72 N TYR A 5 31.982 20.700 -16.778 1.00 0.00 N ATOM 73 CA TYR A 5 32.358 21.607 -15.664 1.00 0.00 C ATOM 74 C TYR A 5 33.316 22.622 -16.278 1.00 0.00 C ATOM 75 O TYR A 5 34.336 22.255 -16.876 1.00 0.00 O ATOM 76 CB TYR A 5 32.911 20.866 -14.399 1.00 0.00 C ATOM 77 CG TYR A 5 34.398 20.466 -14.130 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.242 19.979 -15.123 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.928 20.646 -12.852 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.578 19.735 -14.854 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.268 20.434 -12.599 1.00 0.00 C ATOM 82 CZ TYR A 5 37.092 19.971 -13.598 1.00 0.00 C ATOM 83 OH TYR A 5 38.424 19.770 -13.353 1.00 0.00 O ATOM 0 H TYR A 5 32.760 20.137 -17.123 1.00 0.00 H new ATOM 0 HA TYR A 5 31.484 22.109 -15.249 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.616 21.481 -13.549 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.343 19.938 -14.333 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.852 19.790 -16.112 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.279 20.957 -12.047 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.222 19.357 -15.634 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.670 20.632 -11.616 1.00 0.00 H new ATOM 0 HH TYR A 5 38.620 19.984 -12.417 1.00 0.00 H new ATOM 93 N THR A 6 32.908 23.886 -16.138 1.00 0.00 N ATOM 94 CA THR A 6 33.543 25.020 -16.840 1.00 0.00 C ATOM 95 C THR A 6 34.358 25.805 -15.780 1.00 0.00 C ATOM 96 O THR A 6 33.856 26.087 -14.682 1.00 0.00 O ATOM 97 CB THR A 6 32.441 25.868 -17.546 1.00 0.00 C ATOM 98 OG1 THR A 6 31.414 25.053 -18.109 1.00 0.00 O ATOM 99 CG2 THR A 6 32.981 26.680 -18.722 1.00 0.00 C ATOM 0 H THR A 6 32.130 24.159 -15.537 1.00 0.00 H new ATOM 0 HA THR A 6 34.226 24.704 -17.629 1.00 0.00 H new ATOM 0 HB THR A 6 32.063 26.516 -16.755 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.743 25.623 -18.540 1.00 0.00 H new ATOM 0 HG21 THR A 6 32.169 27.250 -19.174 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.752 27.365 -18.368 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.408 26.006 -19.464 1.00 0.00 H new ATOM 107 N ILE A 7 35.600 26.166 -16.153 1.00 0.00 N ATOM 108 CA ILE A 7 36.606 26.687 -15.195 1.00 0.00 C ATOM 109 C ILE A 7 37.095 27.984 -15.965 1.00 0.00 C ATOM 110 O ILE A 7 37.951 27.765 -16.833 1.00 0.00 O ATOM 111 CB ILE A 7 37.690 25.593 -14.757 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.167 24.254 -14.093 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.703 26.199 -13.741 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.539 23.181 -14.978 1.00 0.00 C ATOM 0 H ILE A 7 35.936 26.108 -17.114 1.00 0.00 H new ATOM 0 HA ILE A 7 36.248 26.939 -14.197 1.00 0.00 H new ATOM 0 HB ILE A 7 38.121 25.319 -15.720 1.00 0.00 H new ATOM 0 HG12 ILE A 7 38.007 23.797 -13.569 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.431 24.528 -13.337 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.431 25.439 -13.456 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.219 27.042 -14.201 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.169 26.540 -12.854 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.237 22.333 -14.363 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.666 23.592 -15.484 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.266 22.850 -15.720 1.00 0.00 H new ATOM 140 N SER A 9 37.533 30.391 -18.804 1.00 0.00 N ATOM 141 CA SER A 9 37.083 30.402 -20.225 1.00 0.00 C ATOM 142 C SER A 9 37.138 29.002 -20.912 1.00 0.00 C ATOM 143 O SER A 9 36.864 28.920 -22.117 1.00 0.00 O ATOM 144 CB SER A 9 37.955 31.435 -20.965 1.00 0.00 C ATOM 145 OG SER A 9 37.743 32.742 -20.447 1.00 0.00 O ATOM 0 HA SER A 9 36.029 30.676 -20.263 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.007 31.166 -20.866 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.721 31.419 -22.029 1.00 0.00 H new ATOM 0 HG SER A 9 37.685 32.701 -19.470 1.00 0.00 H new ATOM 151 N TYR A 10 37.458 27.914 -20.165 1.00 0.00 N ATOM 152 CA TYR A 10 37.771 26.585 -20.738 1.00 0.00 C ATOM 153 C TYR A 10 36.673 25.597 -20.287 1.00 0.00 C ATOM 154 O TYR A 10 36.429 25.476 -19.078 1.00 0.00 O ATOM 155 CB TYR A 10 39.179 26.163 -20.221 1.00 0.00 C ATOM 156 CG TYR A 10 39.949 25.236 -21.180 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.785 23.858 -21.122 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.829 25.776 -22.115 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.486 23.036 -21.982 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.528 24.948 -22.970 1.00 0.00 C ATOM 161 CZ TYR A 10 41.358 23.580 -22.904 1.00 0.00 C ATOM 162 OH TYR A 10 42.052 22.761 -23.756 1.00 0.00 O ATOM 0 H TYR A 10 37.505 27.937 -19.146 1.00 0.00 H new ATOM 0 HA TYR A 10 37.791 26.599 -21.828 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.773 27.060 -20.044 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.066 25.661 -19.260 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.106 23.427 -20.401 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.965 26.846 -22.171 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.352 21.965 -21.933 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.210 25.372 -23.693 1.00 0.00 H new ATOM 0 HH TYR A 10 42.621 23.304 -24.341 1.00 0.00 H new ATOM 172 N THR A 11 36.032 24.896 -21.249 1.00 0.00 N ATOM 173 CA THR A 11 34.914 23.959 -20.979 1.00 0.00 C ATOM 174 C THR A 11 35.580 22.558 -20.915 1.00 0.00 C ATOM 175 O THR A 11 36.087 22.068 -21.932 1.00 0.00 O ATOM 176 CB THR A 11 33.837 24.096 -22.101 1.00 0.00 C ATOM 177 OG1 THR A 11 33.590 25.462 -22.425 1.00 0.00 O ATOM 178 CG2 THR A 11 32.455 23.502 -21.772 1.00 0.00 C ATOM 0 H THR A 11 36.275 24.963 -22.237 1.00 0.00 H new ATOM 0 HA THR A 11 34.381 24.157 -20.049 1.00 0.00 H new ATOM 0 HB THR A 11 34.280 23.532 -22.921 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.913 25.513 -23.131 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.784 23.651 -22.618 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.556 22.435 -21.573 1.00 0.00 H new ATOM 0 HG23 THR A 11 32.046 23.998 -20.892 1.00 0.00 H new ATOM 186 N PHE A 12 35.588 21.979 -19.703 1.00 0.00 N ATOM 187 CA PHE A 12 36.199 20.639 -19.451 1.00 0.00 C ATOM 188 C PHE A 12 35.010 19.654 -19.353 1.00 0.00 C ATOM 189 O PHE A 12 34.159 19.829 -18.471 1.00 0.00 O ATOM 190 CB PHE A 12 37.047 20.635 -18.162 1.00 0.00 C ATOM 191 CG PHE A 12 38.379 21.417 -18.198 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.407 22.763 -17.848 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.580 20.772 -18.474 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.608 23.431 -17.727 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.778 21.451 -18.369 1.00 0.00 C ATOM 196 CZ PHE A 12 40.793 22.776 -17.984 1.00 0.00 C ATOM 0 H PHE A 12 35.180 22.409 -18.873 1.00 0.00 H new ATOM 0 HA PHE A 12 36.886 20.357 -20.249 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.438 21.040 -17.354 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.269 19.599 -17.905 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.481 23.289 -17.670 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.576 19.734 -18.772 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.620 24.469 -17.430 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.706 20.944 -18.589 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.732 23.299 -17.884 1.00 0.00 H new ATOM 206 N ARG A 13 34.944 18.640 -20.250 1.00 0.00 N ATOM 207 CA ARG A 13 33.715 17.800 -20.414 1.00 0.00 C ATOM 208 C ARG A 13 34.136 16.314 -20.605 1.00 0.00 C ATOM 209 O ARG A 13 34.916 16.039 -21.524 1.00 0.00 O ATOM 210 CB ARG A 13 32.775 18.252 -21.583 1.00 0.00 C ATOM 211 CG ARG A 13 32.473 19.753 -21.833 1.00 0.00 C ATOM 212 CD ARG A 13 31.472 20.094 -22.958 1.00 0.00 C ATOM 213 NE ARG A 13 32.051 19.991 -24.328 1.00 0.00 N ATOM 214 CZ ARG A 13 31.355 19.937 -25.493 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.021 19.967 -25.620 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.060 19.846 -26.606 1.00 0.00 N ATOM 0 H ARG A 13 35.713 18.380 -20.868 1.00 0.00 H new ATOM 0 HA ARG A 13 33.127 17.926 -19.505 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.199 17.854 -22.505 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.817 17.755 -21.432 1.00 0.00 H new ATOM 0 HG2 ARG A 13 32.096 20.181 -20.904 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.415 20.254 -22.056 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.615 19.425 -22.884 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.100 21.107 -22.806 1.00 0.00 H new ATOM 0 HE ARG A 13 33.068 19.958 -24.397 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.431 20.036 -24.791 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.596 19.920 -26.546 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.079 19.819 -26.564 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.586 19.802 -27.508 1.00 0.00 H new ATOM 230 N GLY A 14 33.601 15.394 -19.768 1.00 0.00 N ATOM 231 CA GLY A 14 33.860 13.931 -19.884 1.00 0.00 C ATOM 232 C GLY A 14 32.924 12.997 -19.018 1.00 0.00 C ATOM 233 O GLY A 14 31.838 13.504 -18.719 1.00 0.00 O ATOM 0 H GLY A 14 32.981 15.638 -18.996 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.759 13.645 -20.931 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.895 13.741 -19.600 1.00 0.00 H new ATOM 237 N PRO A 15 33.209 11.702 -18.584 1.00 0.00 N ATOM 238 CA PRO A 15 32.256 10.895 -17.756 1.00 0.00 C ATOM 239 C PRO A 15 32.397 11.122 -16.208 1.00 0.00 C ATOM 240 O PRO A 15 33.429 11.630 -15.754 1.00 0.00 O ATOM 241 CB PRO A 15 32.572 9.468 -18.239 1.00 0.00 C ATOM 242 CG PRO A 15 34.069 9.448 -18.510 1.00 0.00 C ATOM 243 CD PRO A 15 34.355 10.856 -19.035 1.00 0.00 C ATOM 0 HA PRO A 15 31.210 11.169 -17.890 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.301 8.730 -17.484 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.008 9.225 -19.139 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.638 9.234 -17.605 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.334 8.685 -19.242 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.299 11.235 -18.642 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.438 10.858 -20.122 1.00 0.00 H new ATOM 251 N GLY A 16 31.372 10.709 -15.427 1.00 0.00 N ATOM 252 CA GLY A 16 31.345 10.862 -13.959 1.00 0.00 C ATOM 253 C GLY A 16 30.706 12.206 -13.584 1.00 0.00 C ATOM 254 O GLY A 16 31.117 13.237 -14.122 1.00 0.00 O ATOM 0 H GLY A 16 30.538 10.258 -15.802 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.782 10.044 -13.510 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.358 10.808 -13.561 1.00 0.00 H new ATOM 258 N CYS A 17 29.748 12.165 -12.646 1.00 0.00 N ATOM 259 CA CYS A 17 29.131 13.387 -12.050 1.00 0.00 C ATOM 260 C CYS A 17 29.853 13.760 -10.682 1.00 0.00 C ATOM 261 O CYS A 17 29.322 13.347 -9.639 1.00 0.00 O ATOM 262 CB CYS A 17 27.590 13.282 -11.927 1.00 0.00 C ATOM 263 SG CYS A 17 26.740 12.605 -13.361 1.00 0.00 S ATOM 0 H CYS A 17 29.372 11.294 -12.272 1.00 0.00 H new ATOM 0 HA CYS A 17 29.293 14.217 -12.738 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.354 12.663 -11.061 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.191 14.276 -11.726 1.00 0.00 H new ATOM 268 N PRO A 18 30.991 14.552 -10.582 1.00 0.00 N ATOM 269 CA PRO A 18 31.533 15.051 -9.286 1.00 0.00 C ATOM 270 C PRO A 18 30.780 16.312 -8.731 1.00 0.00 C ATOM 271 O PRO A 18 29.982 16.934 -9.444 1.00 0.00 O ATOM 272 CB PRO A 18 33.019 15.282 -9.653 1.00 0.00 C ATOM 273 CG PRO A 18 33.054 15.702 -11.122 1.00 0.00 C ATOM 274 CD PRO A 18 31.883 14.928 -11.709 1.00 0.00 C ATOM 0 HA PRO A 18 31.403 14.365 -8.449 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.457 16.054 -9.020 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.601 14.374 -9.497 1.00 0.00 H new ATOM 0 HG2 PRO A 18 32.930 16.778 -11.240 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.997 15.436 -11.599 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.346 15.537 -12.437 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.234 14.040 -12.234 1.00 0.00 H new ATOM 282 N THR A 19 31.082 16.676 -7.462 1.00 0.00 N ATOM 283 CA THR A 19 30.675 17.966 -6.833 1.00 0.00 C ATOM 284 C THR A 19 31.643 19.120 -7.236 1.00 0.00 C ATOM 285 O THR A 19 32.803 18.866 -7.591 1.00 0.00 O ATOM 286 CB THR A 19 30.573 17.810 -5.281 1.00 0.00 C ATOM 287 OG1 THR A 19 31.515 16.891 -4.732 1.00 0.00 O ATOM 288 CG2 THR A 19 29.174 17.478 -4.784 1.00 0.00 C ATOM 0 H THR A 19 31.621 16.079 -6.835 1.00 0.00 H new ATOM 0 HA THR A 19 29.687 18.234 -7.206 1.00 0.00 H new ATOM 0 HB THR A 19 30.826 18.805 -4.914 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.397 16.843 -3.760 1.00 0.00 H new ATOM 0 HG21 THR A 19 29.186 17.386 -3.698 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.487 18.273 -5.073 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.845 16.537 -5.224 1.00 0.00 H new ATOM 296 N VAL A 20 31.144 20.386 -7.151 1.00 0.00 N ATOM 297 CA VAL A 20 31.903 21.595 -7.597 1.00 0.00 C ATOM 298 C VAL A 20 31.772 22.776 -6.569 1.00 0.00 C ATOM 299 O VAL A 20 30.765 22.884 -5.858 1.00 0.00 O ATOM 300 CB VAL A 20 31.633 22.020 -9.107 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.222 21.049 -10.160 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.181 22.417 -9.498 1.00 0.00 C ATOM 0 H VAL A 20 30.219 20.597 -6.778 1.00 0.00 H new ATOM 0 HA VAL A 20 32.954 21.305 -7.602 1.00 0.00 H new ATOM 0 HB VAL A 20 32.194 22.954 -9.132 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.992 21.414 -11.161 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.303 20.989 -10.035 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.786 20.059 -10.026 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.148 22.682 -10.555 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.512 21.576 -9.314 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.864 23.271 -8.900 1.00 0.00 H new ATOM 312 N LYS A 21 32.818 23.638 -6.525 1.00 0.00 N ATOM 313 CA LYS A 21 32.905 24.828 -5.648 1.00 0.00 C ATOM 314 C LYS A 21 32.180 26.113 -6.224 1.00 0.00 C ATOM 315 O LYS A 21 31.956 26.094 -7.442 1.00 0.00 O ATOM 316 CB LYS A 21 34.409 25.101 -5.315 1.00 0.00 C ATOM 317 CG LYS A 21 35.544 25.363 -6.356 1.00 0.00 C ATOM 318 CD LYS A 21 35.417 26.634 -7.222 1.00 0.00 C ATOM 319 CE LYS A 21 36.682 26.990 -8.019 1.00 0.00 C ATOM 320 NZ LYS A 21 36.497 28.258 -8.744 1.00 0.00 N ATOM 0 H LYS A 21 33.643 23.520 -7.113 1.00 0.00 H new ATOM 0 HA LYS A 21 32.357 24.604 -4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.412 25.966 -4.651 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.741 24.246 -4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.492 25.411 -5.820 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.598 24.502 -7.023 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.589 26.503 -7.918 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.161 27.474 -6.577 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.533 27.072 -7.343 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.911 26.191 -8.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.209 28.334 -9.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.545 28.283 -9.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.605 29.054 -8.084 1.00 0.00 H new ATOM 334 N PRO A 22 31.840 27.264 -5.504 1.00 0.00 N ATOM 335 CA PRO A 22 31.195 28.468 -6.116 1.00 0.00 C ATOM 336 C PRO A 22 32.095 29.153 -7.179 1.00 0.00 C ATOM 337 O PRO A 22 33.258 29.439 -6.875 1.00 0.00 O ATOM 338 CB PRO A 22 30.891 29.395 -4.925 1.00 0.00 C ATOM 339 CG PRO A 22 30.823 28.457 -3.726 1.00 0.00 C ATOM 340 CD PRO A 22 31.898 27.421 -4.029 1.00 0.00 C ATOM 0 HA PRO A 22 30.293 28.203 -6.668 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.669 30.147 -4.798 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.951 29.929 -5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.023 28.983 -2.792 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.839 27.999 -3.629 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.881 27.759 -3.702 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.699 26.478 -3.519 1.00 0.00 H new ATOM 358 N VAL A 24 32.690 27.467 -10.474 1.00 0.00 N ATOM 359 CA VAL A 24 32.570 26.269 -11.368 1.00 0.00 C ATOM 360 C VAL A 24 31.139 25.691 -11.071 1.00 0.00 C ATOM 361 O VAL A 24 30.841 25.381 -9.910 1.00 0.00 O ATOM 362 CB VAL A 24 33.725 25.211 -11.119 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.679 23.951 -12.044 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.186 25.756 -11.169 1.00 0.00 C ATOM 0 HA VAL A 24 32.684 26.532 -12.420 1.00 0.00 H new ATOM 0 HB VAL A 24 33.490 24.934 -10.091 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.508 23.288 -11.797 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.737 23.424 -11.895 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.760 24.261 -13.086 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.885 24.940 -10.984 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.381 26.185 -12.152 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.314 26.524 -10.406 1.00 0.00 H new ATOM 374 N THR A 25 30.306 25.558 -12.121 1.00 0.00 N ATOM 375 CA THR A 25 28.918 25.087 -12.024 1.00 0.00 C ATOM 376 C THR A 25 28.799 24.055 -13.179 1.00 0.00 C ATOM 377 O THR A 25 28.690 24.380 -14.369 1.00 0.00 O ATOM 378 CB THR A 25 27.880 26.221 -12.178 1.00 0.00 C ATOM 379 OG1 THR A 25 28.144 26.988 -13.347 1.00 0.00 O ATOM 380 CG2 THR A 25 27.676 27.179 -10.987 1.00 0.00 C ATOM 0 H THR A 25 30.587 25.780 -13.076 1.00 0.00 H new ATOM 0 HA THR A 25 28.706 24.665 -11.042 1.00 0.00 H new ATOM 0 HB THR A 25 26.942 25.670 -12.243 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.429 26.393 -14.071 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.919 27.920 -11.242 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.349 26.612 -10.116 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.616 27.683 -10.760 1.00 0.00 H new ATOM 388 N ILE A 26 28.764 22.801 -12.733 1.00 0.00 N ATOM 389 CA ILE A 26 28.707 21.559 -13.542 1.00 0.00 C ATOM 390 C ILE A 26 27.332 21.352 -14.275 1.00 0.00 C ATOM 391 O ILE A 26 26.320 21.945 -13.880 1.00 0.00 O ATOM 392 CB ILE A 26 29.162 20.409 -12.520 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.822 19.178 -13.243 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.068 19.893 -11.495 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.952 18.503 -12.434 1.00 0.00 C ATOM 0 H ILE A 26 28.775 22.599 -11.733 1.00 0.00 H new ATOM 0 HA ILE A 26 29.373 21.572 -14.405 1.00 0.00 H new ATOM 0 HB ILE A 26 29.904 20.933 -11.917 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.050 18.438 -13.455 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.222 19.506 -14.202 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.500 19.118 -10.861 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.731 20.723 -10.874 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.220 19.482 -12.044 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.354 17.664 -13.001 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.745 19.226 -12.244 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.555 18.142 -11.485 1.00 0.00 H new ATOM 407 N ARG A 27 27.328 20.472 -15.301 1.00 0.00 N ATOM 408 CA ARG A 27 26.099 19.945 -15.940 1.00 0.00 C ATOM 409 C ARG A 27 26.490 18.497 -16.269 1.00 0.00 C ATOM 410 O ARG A 27 27.272 18.208 -17.174 1.00 0.00 O ATOM 411 CB ARG A 27 25.675 20.743 -17.177 1.00 0.00 C ATOM 412 CG ARG A 27 24.456 20.301 -17.995 1.00 0.00 C ATOM 413 CD ARG A 27 24.082 21.164 -19.214 1.00 0.00 C ATOM 414 NE ARG A 27 23.309 22.391 -18.855 1.00 0.00 N ATOM 415 CZ ARG A 27 21.956 22.529 -18.854 1.00 0.00 C ATOM 416 NH1 ARG A 27 21.067 21.580 -19.177 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.474 23.706 -18.501 1.00 0.00 N ATOM 0 H ARG A 27 28.185 20.104 -15.713 1.00 0.00 H new ATOM 0 HA ARG A 27 25.221 20.017 -15.298 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.494 21.768 -16.855 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.528 20.768 -17.855 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.632 19.283 -18.342 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.595 20.266 -17.328 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.993 21.457 -19.736 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.495 20.564 -19.909 1.00 0.00 H new ATOM 0 HE ARG A 27 23.852 23.210 -18.582 1.00 0.00 H new ATOM 0 HH11 ARG A 27 21.389 20.653 -19.456 1.00 0.00 H new ATOM 0 HH12 ARG A 27 20.068 21.784 -19.144 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.110 24.461 -18.245 1.00 0.00 H new ATOM 0 HH22 ARG A 27 20.466 23.860 -18.484 1.00 0.00 H new ATOM 431 N CYS A 28 25.821 17.632 -15.534 1.00 0.00 N ATOM 432 CA CYS A 28 25.830 16.172 -15.780 1.00 0.00 C ATOM 433 C CYS A 28 24.513 15.872 -16.526 1.00 0.00 C ATOM 434 O CYS A 28 23.430 15.993 -15.941 1.00 0.00 O ATOM 435 CB CYS A 28 26.024 15.370 -14.483 1.00 0.00 C ATOM 436 SG CYS A 28 26.958 13.878 -14.865 1.00 0.00 S ATOM 0 H CYS A 28 25.245 17.907 -14.738 1.00 0.00 H new ATOM 0 HA CYS A 28 26.678 15.860 -16.389 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.554 15.969 -13.743 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.058 15.111 -14.050 1.00 0.00 H new ATOM 441 N GLU A 29 24.645 15.553 -17.829 1.00 0.00 N ATOM 442 CA GLU A 29 23.504 15.470 -18.789 1.00 0.00 C ATOM 443 C GLU A 29 22.842 14.084 -18.682 1.00 0.00 C ATOM 444 O GLU A 29 21.615 14.029 -18.450 1.00 0.00 O ATOM 445 CB GLU A 29 23.949 15.736 -20.258 1.00 0.00 C ATOM 446 CG GLU A 29 24.277 17.199 -20.636 1.00 0.00 C ATOM 447 CD GLU A 29 24.739 17.324 -22.082 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.884 17.515 -22.972 1.00 0.00 O ATOM 449 OE2 GLU A 29 25.960 17.231 -22.333 1.00 0.00 O ATOM 450 OXT GLU A 29 23.540 13.056 -18.830 1.00 0.00 O ATOM 0 H GLU A 29 25.547 15.343 -18.256 1.00 0.00 H new ATOM 0 HA GLU A 29 22.789 16.248 -18.523 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.830 15.128 -20.461 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.159 15.383 -20.921 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.394 17.820 -20.482 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.054 17.580 -19.973 1.00 0.00 H new