USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 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 180:sc= 0 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 -38:sc= 0.0389 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= 0.0383 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.399 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.734 9.031 -17.977 1.00 0.00 N ATOM 2 CA SER A 1 25.961 10.294 -17.250 1.00 0.00 C ATOM 3 C SER A 1 27.339 10.869 -17.639 1.00 0.00 C ATOM 4 O SER A 1 28.349 10.156 -17.570 1.00 0.00 O ATOM 5 CB SER A 1 25.901 10.035 -15.740 1.00 0.00 C ATOM 6 OG SER A 1 24.610 9.574 -15.365 1.00 0.00 O ATOM 0 H1 SER A 1 24.805 8.642 -17.716 1.00 0.00 H new ATOM 0 H2 SER A 1 25.759 9.211 -19.001 1.00 0.00 H new ATOM 0 H3 SER A 1 26.478 8.348 -17.727 1.00 0.00 H new ATOM 0 HA SER A 1 25.188 11.015 -17.515 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.652 9.296 -15.462 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.138 10.951 -15.198 1.00 0.00 H new ATOM 0 HG SER A 1 24.589 9.412 -14.399 1.00 0.00 H new ATOM 14 N LYS A 2 27.356 12.162 -18.030 1.00 0.00 N ATOM 15 CA LYS A 2 28.589 12.902 -18.441 1.00 0.00 C ATOM 16 C LYS A 2 28.540 14.336 -17.847 1.00 0.00 C ATOM 17 O LYS A 2 27.529 15.024 -18.031 1.00 0.00 O ATOM 18 CB LYS A 2 28.860 12.880 -19.977 1.00 0.00 C ATOM 19 CG LYS A 2 27.839 13.477 -21.001 1.00 0.00 C ATOM 20 CD LYS A 2 28.233 13.425 -22.498 1.00 0.00 C ATOM 21 CE LYS A 2 27.942 12.108 -23.247 1.00 0.00 C ATOM 22 NZ LYS A 2 28.340 12.211 -24.660 1.00 0.00 N ATOM 0 H LYS A 2 26.512 12.734 -18.073 1.00 0.00 H new ATOM 0 HA LYS A 2 29.451 12.378 -18.027 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.807 13.396 -20.138 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.014 11.837 -20.256 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.892 12.951 -20.881 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.661 14.519 -20.734 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.713 14.232 -23.015 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.300 13.632 -22.576 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.480 11.288 -22.772 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.880 11.873 -23.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.135 11.314 -25.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.808 12.980 -25.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.359 12.412 -24.720 1.00 0.00 H new ATOM 36 N TYR A 3 29.634 14.768 -17.177 1.00 0.00 N ATOM 37 CA TYR A 3 29.755 16.129 -16.597 1.00 0.00 C ATOM 38 C TYR A 3 30.325 17.122 -17.639 1.00 0.00 C ATOM 39 O TYR A 3 31.284 16.769 -18.331 1.00 0.00 O ATOM 40 CB TYR A 3 30.633 16.094 -15.311 1.00 0.00 C ATOM 41 CG TYR A 3 32.190 15.914 -15.377 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.774 14.791 -15.955 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.031 16.901 -14.866 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.148 14.671 -16.039 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.404 16.752 -14.913 1.00 0.00 C ATOM 46 CZ TYR A 3 34.963 15.644 -15.508 1.00 0.00 C ATOM 47 OH TYR A 3 36.325 15.511 -15.570 1.00 0.00 O ATOM 0 H TYR A 3 30.457 14.185 -17.023 1.00 0.00 H new ATOM 0 HA TYR A 3 28.760 16.477 -16.318 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.446 17.025 -14.776 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.248 15.286 -14.689 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.145 14.003 -16.343 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.605 17.792 -14.429 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.584 13.810 -16.523 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.042 17.509 -14.481 1.00 0.00 H new ATOM 0 HH TYR A 3 36.749 16.288 -15.149 1.00 0.00 H new ATOM 57 N GLU A 4 29.778 18.349 -17.667 1.00 0.00 N ATOM 58 CA GLU A 4 30.364 19.493 -18.409 1.00 0.00 C ATOM 59 C GLU A 4 30.549 20.533 -17.276 1.00 0.00 C ATOM 60 O GLU A 4 29.561 21.158 -16.873 1.00 0.00 O ATOM 61 CB GLU A 4 29.462 19.823 -19.630 1.00 0.00 C ATOM 62 CG GLU A 4 29.798 21.087 -20.443 1.00 0.00 C ATOM 63 CD GLU A 4 28.927 21.223 -21.685 1.00 0.00 C ATOM 64 OE1 GLU A 4 29.104 20.429 -22.634 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.062 22.124 -21.717 1.00 0.00 O ATOM 0 H GLU A 4 28.915 18.582 -17.176 1.00 0.00 H new ATOM 0 HA GLU A 4 31.324 19.366 -18.909 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.489 18.970 -20.308 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.436 19.915 -19.275 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.668 21.967 -19.813 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.847 21.058 -20.739 1.00 0.00 H new ATOM 72 N TYR A 5 31.795 20.653 -16.758 1.00 0.00 N ATOM 73 CA TYR A 5 32.148 21.625 -15.692 1.00 0.00 C ATOM 74 C TYR A 5 33.044 22.657 -16.372 1.00 0.00 C ATOM 75 O TYR A 5 34.061 22.309 -16.984 1.00 0.00 O ATOM 76 CB TYR A 5 32.747 20.959 -14.407 1.00 0.00 C ATOM 77 CG TYR A 5 34.249 20.598 -14.167 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.085 20.124 -15.172 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.805 20.825 -12.907 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.439 19.956 -14.942 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.161 20.681 -12.690 1.00 0.00 C ATOM 82 CZ TYR A 5 36.977 20.241 -13.707 1.00 0.00 C ATOM 83 OH TYR A 5 38.325 20.112 -13.498 1.00 0.00 O ATOM 0 H TYR A 5 32.582 20.081 -17.065 1.00 0.00 H new ATOM 0 HA TYR A 5 31.265 22.112 -15.278 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.467 21.612 -13.581 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.197 20.027 -14.277 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.673 19.885 -16.141 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.164 21.118 -12.089 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.078 19.599 -15.736 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.581 20.914 -11.723 1.00 0.00 H new ATOM 0 HH TYR A 5 38.537 20.354 -12.572 1.00 0.00 H new ATOM 93 N THR A 6 32.586 23.910 -16.282 1.00 0.00 N ATOM 94 CA THR A 6 33.150 25.036 -17.052 1.00 0.00 C ATOM 95 C THR A 6 33.936 25.910 -16.042 1.00 0.00 C ATOM 96 O THR A 6 33.421 26.243 -14.965 1.00 0.00 O ATOM 97 CB THR A 6 31.988 25.786 -17.771 1.00 0.00 C ATOM 98 OG1 THR A 6 31.008 24.887 -18.289 1.00 0.00 O ATOM 99 CG2 THR A 6 32.456 26.589 -18.983 1.00 0.00 C ATOM 0 H THR A 6 31.812 24.178 -15.673 1.00 0.00 H new ATOM 0 HA THR A 6 33.836 24.724 -17.839 1.00 0.00 H new ATOM 0 HB THR A 6 31.582 26.437 -16.997 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.297 25.397 -18.730 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.602 27.088 -19.441 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.185 27.335 -18.666 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.916 25.918 -19.709 1.00 0.00 H new ATOM 107 N ILE A 7 35.168 26.287 -16.434 1.00 0.00 N ATOM 108 CA ILE A 7 36.154 26.892 -15.504 1.00 0.00 C ATOM 109 C ILE A 7 36.602 28.162 -16.340 1.00 0.00 C ATOM 110 O ILE A 7 37.468 27.925 -17.193 1.00 0.00 O ATOM 111 CB ILE A 7 37.263 25.854 -15.004 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.761 24.550 -14.254 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.269 26.540 -14.035 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.188 23.402 -15.081 1.00 0.00 C ATOM 0 H ILE A 7 35.509 26.185 -17.390 1.00 0.00 H new ATOM 0 HA ILE A 7 35.790 27.190 -14.521 1.00 0.00 H new ATOM 0 HB ILE A 7 37.701 25.531 -15.948 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.599 24.156 -13.679 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.998 24.854 -13.538 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.013 25.813 -13.709 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.766 27.363 -14.549 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.733 26.925 -13.167 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.892 22.589 -14.418 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.318 23.752 -15.636 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.944 23.044 -15.780 1.00 0.00 H new ATOM 140 N SER A 9 36.947 30.439 -19.309 1.00 0.00 N ATOM 141 CA SER A 9 36.491 30.354 -20.725 1.00 0.00 C ATOM 142 C SER A 9 36.583 28.922 -21.338 1.00 0.00 C ATOM 143 O SER A 9 36.303 28.769 -22.535 1.00 0.00 O ATOM 144 CB SER A 9 37.329 31.369 -21.524 1.00 0.00 C ATOM 145 OG SER A 9 38.702 30.998 -21.534 1.00 0.00 O ATOM 0 HA SER A 9 35.428 30.590 -20.770 1.00 0.00 H new ATOM 0 HB2 SER A 9 36.957 31.429 -22.547 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.220 32.361 -21.087 1.00 0.00 H new ATOM 0 HG SER A 9 38.949 30.633 -20.659 1.00 0.00 H new ATOM 151 N TYR A 10 36.941 27.886 -20.536 1.00 0.00 N ATOM 152 CA TYR A 10 37.296 26.540 -21.043 1.00 0.00 C ATOM 153 C TYR A 10 36.219 25.542 -20.561 1.00 0.00 C ATOM 154 O TYR A 10 35.965 25.461 -19.352 1.00 0.00 O ATOM 155 CB TYR A 10 38.710 26.188 -20.493 1.00 0.00 C ATOM 156 CG TYR A 10 39.524 25.249 -21.403 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.399 23.869 -21.295 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.402 25.779 -22.345 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.139 23.037 -22.112 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.139 24.940 -23.157 1.00 0.00 C ATOM 161 CZ TYR A 10 41.009 23.571 -23.040 1.00 0.00 C ATOM 162 OH TYR A 10 41.741 22.742 -23.849 1.00 0.00 O ATOM 0 H TYR A 10 36.991 27.963 -19.520 1.00 0.00 H new ATOM 0 HA TYR A 10 37.327 26.500 -22.132 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.271 27.111 -20.347 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.601 25.723 -19.513 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.720 23.446 -20.569 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.507 26.850 -22.441 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.036 21.965 -22.024 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.819 25.356 -23.886 1.00 0.00 H new ATOM 0 HH TYR A 10 42.303 23.280 -24.446 1.00 0.00 H new ATOM 172 N THR A 11 35.605 24.795 -21.505 1.00 0.00 N ATOM 173 CA THR A 11 34.472 23.877 -21.228 1.00 0.00 C ATOM 174 C THR A 11 35.130 22.477 -21.118 1.00 0.00 C ATOM 175 O THR A 11 35.614 21.947 -22.127 1.00 0.00 O ATOM 176 CB THR A 11 33.425 24.019 -22.377 1.00 0.00 C ATOM 177 OG1 THR A 11 33.192 25.387 -22.706 1.00 0.00 O ATOM 178 CG2 THR A 11 32.036 23.429 -22.099 1.00 0.00 C ATOM 0 H THR A 11 35.881 24.810 -22.487 1.00 0.00 H new ATOM 0 HA THR A 11 33.917 24.085 -20.313 1.00 0.00 H new ATOM 0 HB THR A 11 33.892 23.452 -23.182 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.533 25.442 -23.430 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.394 23.586 -22.966 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.127 22.361 -21.904 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.599 23.921 -21.230 1.00 0.00 H new ATOM 186 N PHE A 12 35.178 21.946 -19.882 1.00 0.00 N ATOM 187 CA PHE A 12 35.855 20.648 -19.591 1.00 0.00 C ATOM 188 C PHE A 12 34.713 19.610 -19.467 1.00 0.00 C ATOM 189 O PHE A 12 33.928 19.683 -18.511 1.00 0.00 O ATOM 190 CB PHE A 12 36.718 20.715 -18.313 1.00 0.00 C ATOM 191 CG PHE A 12 38.014 21.550 -18.376 1.00 0.00 C ATOM 192 CD1 PHE A 12 37.999 22.888 -18.001 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.230 20.955 -18.693 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.178 23.598 -17.897 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.405 21.677 -18.605 1.00 0.00 C ATOM 196 CZ PHE A 12 40.380 22.995 -18.198 1.00 0.00 C ATOM 0 H PHE A 12 34.760 22.388 -19.063 1.00 0.00 H new ATOM 0 HA PHE A 12 36.556 20.379 -20.381 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.099 21.113 -17.509 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.987 19.696 -18.034 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.059 23.375 -17.790 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.256 19.923 -19.010 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.158 24.630 -17.579 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.345 21.208 -18.855 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.301 23.553 -18.115 1.00 0.00 H new ATOM 206 N ARG A 13 34.636 18.657 -20.425 1.00 0.00 N ATOM 207 CA ARG A 13 33.459 17.756 -20.587 1.00 0.00 C ATOM 208 C ARG A 13 33.960 16.288 -20.717 1.00 0.00 C ATOM 209 O ARG A 13 34.765 16.015 -21.615 1.00 0.00 O ATOM 210 CB ARG A 13 32.487 18.160 -21.759 1.00 0.00 C ATOM 211 CG ARG A 13 32.513 19.551 -22.444 1.00 0.00 C ATOM 212 CD ARG A 13 33.542 19.701 -23.577 1.00 0.00 C ATOM 213 NE ARG A 13 33.414 21.032 -24.219 1.00 0.00 N ATOM 214 CZ ARG A 13 33.957 21.408 -25.407 1.00 0.00 C ATOM 215 NH1 ARG A 13 34.728 20.649 -26.200 1.00 0.00 N ATOM 216 NH2 ARG A 13 33.703 22.636 -25.819 1.00 0.00 N ATOM 0 H ARG A 13 35.378 18.488 -21.104 1.00 0.00 H new ATOM 0 HA ARG A 13 32.844 17.858 -19.693 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.635 17.424 -22.550 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.474 18.022 -21.381 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.521 19.760 -22.845 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.717 20.308 -21.687 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.550 19.577 -23.180 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.393 18.916 -24.319 1.00 0.00 H new ATOM 0 HE ARG A 13 32.865 21.733 -23.721 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.955 19.693 -25.927 1.00 0.00 H new ATOM 0 HH12 ARG A 13 35.087 21.028 -27.076 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.123 23.254 -25.252 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.087 22.967 -26.704 1.00 0.00 H new ATOM 230 N GLY A 14 33.453 15.384 -19.849 1.00 0.00 N ATOM 231 CA GLY A 14 33.749 13.929 -19.916 1.00 0.00 C ATOM 232 C GLY A 14 32.887 13.021 -18.952 1.00 0.00 C ATOM 233 O GLY A 14 31.788 13.499 -18.648 1.00 0.00 O ATOM 0 H GLY A 14 32.829 15.638 -19.083 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.596 13.590 -20.941 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.803 13.778 -19.684 1.00 0.00 H new ATOM 237 N PRO A 15 33.254 11.778 -18.435 1.00 0.00 N ATOM 238 CA PRO A 15 32.370 10.988 -17.522 1.00 0.00 C ATOM 239 C PRO A 15 32.582 11.282 -15.993 1.00 0.00 C ATOM 240 O PRO A 15 33.639 11.792 -15.606 1.00 0.00 O ATOM 241 CB PRO A 15 32.709 9.551 -17.958 1.00 0.00 C ATOM 242 CG PRO A 15 34.193 9.559 -18.295 1.00 0.00 C ATOM 243 CD PRO A 15 34.420 10.954 -18.878 1.00 0.00 C ATOM 0 HA PRO A 15 31.312 11.232 -17.611 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.493 8.839 -17.161 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.114 9.254 -18.821 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.806 9.389 -17.410 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.446 8.778 -19.012 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.357 11.379 -18.520 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.482 10.917 -19.966 1.00 0.00 H new ATOM 251 N GLY A 16 31.586 10.907 -15.158 1.00 0.00 N ATOM 252 CA GLY A 16 31.666 10.994 -13.682 1.00 0.00 C ATOM 253 C GLY A 16 31.222 12.381 -13.206 1.00 0.00 C ATOM 254 O GLY A 16 31.893 13.354 -13.558 1.00 0.00 O ATOM 0 H GLY A 16 30.698 10.533 -15.492 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.035 10.228 -13.231 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.687 10.799 -13.354 1.00 0.00 H new ATOM 258 N CYS A 17 30.116 12.447 -12.441 1.00 0.00 N ATOM 259 CA CYS A 17 29.517 13.731 -11.979 1.00 0.00 C ATOM 260 C CYS A 17 29.894 14.042 -10.468 1.00 0.00 C ATOM 261 O CYS A 17 29.060 13.721 -9.607 1.00 0.00 O ATOM 262 CB CYS A 17 28.012 13.750 -12.315 1.00 0.00 C ATOM 263 SG CYS A 17 27.716 13.613 -14.084 1.00 0.00 S ATOM 0 H CYS A 17 29.609 11.621 -12.123 1.00 0.00 H new ATOM 0 HA CYS A 17 29.949 14.571 -12.523 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.515 12.928 -11.799 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.569 14.674 -11.944 1.00 0.00 H new ATOM 268 N PRO A 18 31.059 14.692 -10.074 1.00 0.00 N ATOM 269 CA PRO A 18 31.323 15.129 -8.671 1.00 0.00 C ATOM 270 C PRO A 18 30.685 16.519 -8.306 1.00 0.00 C ATOM 271 O PRO A 18 30.150 17.211 -9.181 1.00 0.00 O ATOM 272 CB PRO A 18 32.870 15.072 -8.648 1.00 0.00 C ATOM 273 CG PRO A 18 33.356 15.463 -10.043 1.00 0.00 C ATOM 274 CD PRO A 18 32.248 14.929 -10.939 1.00 0.00 C ATOM 0 HA PRO A 18 30.860 14.512 -7.901 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.269 15.753 -7.896 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.215 14.071 -8.387 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.475 16.542 -10.144 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.320 15.013 -10.278 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.013 15.643 -11.728 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.559 14.005 -11.427 1.00 0.00 H new ATOM 282 N THR A 19 30.789 16.916 -7.011 1.00 0.00 N ATOM 283 CA THR A 19 30.473 18.290 -6.517 1.00 0.00 C ATOM 284 C THR A 19 31.555 19.333 -6.936 1.00 0.00 C ATOM 285 O THR A 19 32.706 18.954 -7.189 1.00 0.00 O ATOM 286 CB THR A 19 30.256 18.283 -4.969 1.00 0.00 C ATOM 287 OG1 THR A 19 31.063 17.330 -4.281 1.00 0.00 O ATOM 288 CG2 THR A 19 28.803 18.134 -4.550 1.00 0.00 C ATOM 0 H THR A 19 31.098 16.287 -6.270 1.00 0.00 H new ATOM 0 HA THR A 19 29.542 18.601 -6.992 1.00 0.00 H new ATOM 0 HB THR A 19 30.584 19.277 -4.666 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.880 17.379 -3.320 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.736 18.138 -3.462 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.221 18.963 -4.953 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.408 17.194 -4.934 1.00 0.00 H new ATOM 296 N VAL A 20 31.157 20.637 -7.001 1.00 0.00 N ATOM 297 CA VAL A 20 32.002 21.712 -7.604 1.00 0.00 C ATOM 298 C VAL A 20 32.030 23.025 -6.738 1.00 0.00 C ATOM 299 O VAL A 20 31.092 23.321 -5.990 1.00 0.00 O ATOM 300 CB VAL A 20 31.715 21.969 -9.153 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.204 20.844 -10.093 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.286 22.432 -9.555 1.00 0.00 C ATOM 0 H VAL A 20 30.260 20.968 -6.645 1.00 0.00 H new ATOM 0 HA VAL A 20 33.021 21.325 -7.581 1.00 0.00 H new ATOM 0 HB VAL A 20 32.343 22.847 -9.307 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.967 21.103 -11.125 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.282 20.724 -9.987 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.708 19.909 -9.831 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.238 22.567 -10.636 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.560 21.678 -9.251 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.057 23.376 -9.061 1.00 0.00 H new ATOM 312 N LYS A 21 33.129 23.802 -6.916 1.00 0.00 N ATOM 313 CA LYS A 21 33.430 25.092 -6.236 1.00 0.00 C ATOM 314 C LYS A 21 32.347 26.236 -6.389 1.00 0.00 C ATOM 315 O LYS A 21 31.745 26.225 -7.471 1.00 0.00 O ATOM 316 CB LYS A 21 34.792 25.687 -6.774 1.00 0.00 C ATOM 317 CG LYS A 21 36.129 24.893 -6.916 1.00 0.00 C ATOM 318 CD LYS A 21 36.701 24.259 -5.632 1.00 0.00 C ATOM 319 CE LYS A 21 38.054 23.530 -5.760 1.00 0.00 C ATOM 320 NZ LYS A 21 39.216 24.442 -5.767 1.00 0.00 N ATOM 0 H LYS A 21 33.866 23.535 -7.569 1.00 0.00 H new ATOM 0 HA LYS A 21 33.459 24.817 -5.182 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.573 26.082 -7.766 1.00 0.00 H new ATOM 0 HB3 LYS A 21 35.018 26.540 -6.134 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.977 24.100 -7.648 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.882 25.566 -7.327 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.808 25.044 -4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.968 23.550 -5.248 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.159 22.827 -4.933 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.057 22.944 -6.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 40.092 23.888 -5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 39.138 25.097 -6.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.237 24.984 -4.880 1.00 0.00 H new ATOM 334 N PRO A 22 32.120 27.280 -5.489 1.00 0.00 N ATOM 335 CA PRO A 22 31.258 28.461 -5.793 1.00 0.00 C ATOM 336 C PRO A 22 31.915 29.326 -6.914 1.00 0.00 C ATOM 337 O PRO A 22 32.976 29.922 -6.692 1.00 0.00 O ATOM 338 CB PRO A 22 31.111 29.190 -4.442 1.00 0.00 C ATOM 339 CG PRO A 22 31.491 28.150 -3.395 1.00 0.00 C ATOM 340 CD PRO A 22 32.581 27.334 -4.080 1.00 0.00 C ATOM 0 HA PRO A 22 30.275 28.204 -6.187 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.764 30.061 -4.389 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.092 29.546 -4.294 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.855 28.617 -2.480 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.639 27.529 -3.119 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.557 27.811 -3.993 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.672 26.338 -3.647 1.00 0.00 H new ATOM 358 N VAL A 24 32.407 27.585 -10.368 1.00 0.00 N ATOM 359 CA VAL A 24 32.299 26.402 -11.292 1.00 0.00 C ATOM 360 C VAL A 24 30.891 25.770 -10.992 1.00 0.00 C ATOM 361 O VAL A 24 30.596 25.466 -9.829 1.00 0.00 O ATOM 362 CB VAL A 24 33.485 25.363 -11.110 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.438 24.127 -12.073 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.933 25.940 -11.189 1.00 0.00 C ATOM 0 HA VAL A 24 32.386 26.709 -12.334 1.00 0.00 H new ATOM 0 HB VAL A 24 33.287 25.053 -10.084 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.289 23.476 -11.872 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.512 23.575 -11.911 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.480 24.470 -13.107 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.654 25.134 -11.050 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.088 26.401 -12.164 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.070 26.688 -10.408 1.00 0.00 H new ATOM 374 N THR A 25 30.071 25.592 -12.045 1.00 0.00 N ATOM 375 CA THR A 25 28.698 25.084 -11.949 1.00 0.00 C ATOM 376 C THR A 25 28.605 24.069 -13.122 1.00 0.00 C ATOM 377 O THR A 25 28.493 24.411 -14.306 1.00 0.00 O ATOM 378 CB THR A 25 27.628 26.192 -12.083 1.00 0.00 C ATOM 379 OG1 THR A 25 27.870 26.986 -13.238 1.00 0.00 O ATOM 380 CG2 THR A 25 27.402 27.122 -10.875 1.00 0.00 C ATOM 0 H THR A 25 30.354 25.802 -13.002 1.00 0.00 H new ATOM 0 HA THR A 25 28.500 24.643 -10.972 1.00 0.00 H new ATOM 0 HB THR A 25 26.705 25.618 -12.158 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.157 26.410 -13.977 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.624 27.847 -11.115 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.093 26.530 -10.013 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.328 27.647 -10.642 1.00 0.00 H new ATOM 388 N ILE A 26 28.593 22.809 -12.694 1.00 0.00 N ATOM 389 CA ILE A 26 28.539 21.577 -13.519 1.00 0.00 C ATOM 390 C ILE A 26 27.174 21.381 -14.274 1.00 0.00 C ATOM 391 O ILE A 26 26.160 21.979 -13.891 1.00 0.00 O ATOM 392 CB ILE A 26 28.997 20.424 -12.505 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.665 19.188 -13.215 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.894 19.907 -11.489 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.778 18.499 -12.385 1.00 0.00 C ATOM 0 H ILE A 26 28.622 22.593 -11.697 1.00 0.00 H new ATOM 0 HA ILE A 26 29.204 21.594 -14.382 1.00 0.00 H new ATOM 0 HB ILE A 26 29.744 20.949 -11.910 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.892 18.454 -13.444 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.087 19.514 -14.166 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.319 19.129 -10.855 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.554 20.736 -10.868 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.049 19.500 -12.045 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.184 17.658 -12.948 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.573 19.215 -12.178 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.360 18.138 -11.445 1.00 0.00 H new ATOM 407 N ARG A 27 27.184 20.513 -15.306 1.00 0.00 N ATOM 408 CA ARG A 27 25.966 20.001 -15.972 1.00 0.00 C ATOM 409 C ARG A 27 26.315 18.521 -16.184 1.00 0.00 C ATOM 410 O ARG A 27 27.157 18.140 -16.996 1.00 0.00 O ATOM 411 CB ARG A 27 25.647 20.738 -17.275 1.00 0.00 C ATOM 412 CG ARG A 27 24.420 20.324 -18.098 1.00 0.00 C ATOM 413 CD ARG A 27 24.123 21.139 -19.371 1.00 0.00 C ATOM 414 NE ARG A 27 23.426 22.428 -19.097 1.00 0.00 N ATOM 415 CZ ARG A 27 23.142 23.398 -20.005 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.439 23.369 -21.312 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.514 24.469 -19.558 1.00 0.00 N ATOM 0 H ARG A 27 28.046 20.143 -15.706 1.00 0.00 H new ATOM 0 HA ARG A 27 25.057 20.148 -15.390 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.536 21.795 -17.033 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.519 20.649 -17.922 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.542 19.280 -18.385 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.545 20.376 -17.451 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.060 21.344 -19.890 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.511 20.539 -20.044 1.00 0.00 H new ATOM 0 HE ARG A 27 23.134 22.598 -18.135 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.924 22.563 -21.707 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.180 24.153 -21.911 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.265 24.540 -18.571 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.278 25.226 -20.199 1.00 0.00 H new ATOM 431 N CYS A 28 25.560 17.737 -15.444 1.00 0.00 N ATOM 432 CA CYS A 28 25.535 16.262 -15.574 1.00 0.00 C ATOM 433 C CYS A 28 24.334 15.929 -16.485 1.00 0.00 C ATOM 434 O CYS A 28 23.180 16.180 -16.114 1.00 0.00 O ATOM 435 CB CYS A 28 25.441 15.605 -14.196 1.00 0.00 C ATOM 436 SG CYS A 28 25.757 13.848 -14.352 1.00 0.00 S ATOM 0 H CYS A 28 24.933 18.092 -14.722 1.00 0.00 H new ATOM 0 HA CYS A 28 26.451 15.872 -16.018 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.163 16.057 -13.516 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.452 15.771 -13.768 1.00 0.00 H new ATOM 441 N GLU A 29 24.651 15.437 -17.699 1.00 0.00 N ATOM 442 CA GLU A 29 23.674 15.285 -18.819 1.00 0.00 C ATOM 443 C GLU A 29 22.913 13.956 -18.659 1.00 0.00 C ATOM 444 O GLU A 29 23.555 12.887 -18.565 1.00 0.00 O ATOM 445 CB GLU A 29 24.364 15.339 -20.215 1.00 0.00 C ATOM 446 CG GLU A 29 24.845 16.724 -20.704 1.00 0.00 C ATOM 447 CD GLU A 29 25.538 16.641 -22.057 1.00 0.00 C ATOM 448 OE1 GLU A 29 26.753 16.349 -22.095 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.872 16.868 -23.090 1.00 0.00 O ATOM 450 OXT GLU A 29 21.663 13.989 -18.629 1.00 0.00 O ATOM 0 H GLU A 29 25.593 15.130 -17.941 1.00 0.00 H new ATOM 0 HA GLU A 29 22.979 16.123 -18.770 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.224 14.669 -20.195 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.668 14.942 -20.953 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.993 17.400 -20.774 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.530 17.150 -19.971 1.00 0.00 H new