USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 ILE C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) 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 180:sc= 0 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 51:sc= 0.0276 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 39:sc= 0.399 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.811 8.993 -17.632 1.00 0.00 N ATOM 2 CA SER A 1 26.095 10.271 -16.953 1.00 0.00 C ATOM 3 C SER A 1 27.428 10.846 -17.477 1.00 0.00 C ATOM 4 O SER A 1 28.444 10.139 -17.488 1.00 0.00 O ATOM 5 CB SER A 1 26.175 10.042 -15.439 1.00 0.00 C ATOM 6 OG SER A 1 24.927 9.581 -14.939 1.00 0.00 O ATOM 0 H1 SER A 1 24.913 8.605 -17.280 1.00 0.00 H new ATOM 0 H2 SER A 1 25.741 9.153 -18.657 1.00 0.00 H new ATOM 0 H3 SER A 1 26.579 8.319 -17.439 1.00 0.00 H new ATOM 0 HA SER A 1 25.295 10.982 -17.160 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.954 9.313 -15.216 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.454 10.970 -14.939 1.00 0.00 H new ATOM 0 HG SER A 1 24.995 9.438 -13.972 1.00 0.00 H new ATOM 14 N LYS A 2 27.400 12.131 -17.891 1.00 0.00 N ATOM 15 CA LYS A 2 28.585 12.870 -18.425 1.00 0.00 C ATOM 16 C LYS A 2 28.553 14.322 -17.883 1.00 0.00 C ATOM 17 O LYS A 2 27.537 15.000 -18.077 1.00 0.00 O ATOM 18 CB LYS A 2 28.747 12.804 -19.975 1.00 0.00 C ATOM 19 CG LYS A 2 27.630 13.323 -20.931 1.00 0.00 C ATOM 20 CD LYS A 2 27.958 13.179 -22.436 1.00 0.00 C ATOM 21 CE LYS A 2 26.871 13.678 -23.411 1.00 0.00 C ATOM 22 NZ LYS A 2 26.852 15.145 -23.591 1.00 0.00 N ATOM 0 H LYS A 2 26.552 12.697 -17.867 1.00 0.00 H new ATOM 0 HA LYS A 2 29.480 12.365 -18.063 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.656 13.352 -20.223 1.00 0.00 H new ATOM 0 HB3 LYS A 2 28.924 11.759 -20.231 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.708 12.782 -20.719 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.441 14.374 -20.712 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.880 13.722 -22.641 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.154 12.128 -22.647 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.023 13.205 -24.381 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.896 13.354 -23.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.097 15.403 -24.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.677 15.605 -22.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.769 15.461 -23.967 1.00 0.00 H new ATOM 36 N TYR A 3 29.655 14.776 -17.241 1.00 0.00 N ATOM 37 CA TYR A 3 29.767 16.151 -16.687 1.00 0.00 C ATOM 38 C TYR A 3 30.308 17.139 -17.748 1.00 0.00 C ATOM 39 O TYR A 3 31.253 16.786 -18.460 1.00 0.00 O ATOM 40 CB TYR A 3 30.597 16.190 -15.381 1.00 0.00 C ATOM 41 CG TYR A 3 32.124 15.932 -15.437 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.002 16.965 -15.754 1.00 0.00 C ATOM 43 CD2 TYR A 3 32.637 14.672 -15.180 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.362 16.733 -15.803 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.000 14.451 -15.211 1.00 0.00 C ATOM 46 CZ TYR A 3 34.862 15.479 -15.525 1.00 0.00 C ATOM 47 OH TYR A 3 36.213 15.254 -15.564 1.00 0.00 O ATOM 0 H TYR A 3 30.488 14.206 -17.092 1.00 0.00 H new ATOM 0 HA TYR A 3 28.761 16.475 -16.421 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.448 17.171 -14.929 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.167 15.456 -14.699 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.617 17.952 -15.963 1.00 0.00 H new ATOM 0 HD2 TYR A 3 31.967 13.856 -14.954 1.00 0.00 H new ATOM 0 HE1 TYR A 3 35.036 17.537 -16.060 1.00 0.00 H new ATOM 0 HE2 TYR A 3 34.391 13.469 -14.988 1.00 0.00 H new ATOM 0 HH TYR A 3 36.395 14.317 -15.342 1.00 0.00 H new ATOM 57 N GLU A 4 29.744 18.361 -17.778 1.00 0.00 N ATOM 58 CA GLU A 4 30.297 19.503 -18.548 1.00 0.00 C ATOM 59 C GLU A 4 30.476 20.578 -17.446 1.00 0.00 C ATOM 60 O GLU A 4 29.485 21.213 -17.069 1.00 0.00 O ATOM 61 CB GLU A 4 29.378 19.775 -19.772 1.00 0.00 C ATOM 62 CG GLU A 4 29.661 21.030 -20.614 1.00 0.00 C ATOM 63 CD GLU A 4 28.768 21.118 -21.845 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.550 21.349 -21.690 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.282 20.957 -22.973 1.00 0.00 O ATOM 0 H GLU A 4 28.890 18.590 -17.269 1.00 0.00 H new ATOM 0 HA GLU A 4 31.258 19.391 -19.049 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.433 18.909 -20.432 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.351 19.837 -19.413 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.515 21.918 -19.998 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.705 21.027 -20.926 1.00 0.00 H new ATOM 72 N TYR A 5 31.721 20.720 -16.925 1.00 0.00 N ATOM 73 CA TYR A 5 32.062 21.721 -15.884 1.00 0.00 C ATOM 74 C TYR A 5 32.982 22.729 -16.566 1.00 0.00 C ATOM 75 O TYR A 5 34.020 22.361 -17.130 1.00 0.00 O ATOM 76 CB TYR A 5 32.635 21.097 -14.569 1.00 0.00 C ATOM 77 CG TYR A 5 34.112 20.656 -14.308 1.00 0.00 C ATOM 78 CD1 TYR A 5 34.948 20.157 -15.299 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.659 20.867 -13.041 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.298 19.971 -15.058 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.009 20.699 -12.809 1.00 0.00 C ATOM 82 CZ TYR A 5 36.829 20.247 -13.817 1.00 0.00 C ATOM 83 OH TYR A 5 38.173 20.101 -13.597 1.00 0.00 O ATOM 0 H TYR A 5 32.513 20.146 -17.214 1.00 0.00 H new ATOM 0 HA TYR A 5 31.168 22.220 -15.512 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.403 21.815 -13.782 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.030 20.210 -14.381 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.540 19.911 -16.268 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.014 21.167 -12.228 1.00 0.00 H new ATOM 0 HE1 TYR A 5 36.939 19.607 -15.847 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.422 20.922 -11.836 1.00 0.00 H new ATOM 0 HH TYR A 5 38.380 20.338 -12.669 1.00 0.00 H new ATOM 93 N THR A 6 32.534 23.987 -16.515 1.00 0.00 N ATOM 94 CA THR A 6 33.122 25.093 -17.306 1.00 0.00 C ATOM 95 C THR A 6 33.918 25.986 -16.317 1.00 0.00 C ATOM 96 O THR A 6 33.375 26.378 -15.274 1.00 0.00 O ATOM 97 CB THR A 6 31.963 25.838 -18.037 1.00 0.00 C ATOM 98 OG1 THR A 6 30.964 24.942 -18.523 1.00 0.00 O ATOM 99 CG2 THR A 6 32.421 26.603 -19.277 1.00 0.00 C ATOM 0 H THR A 6 31.753 24.276 -15.926 1.00 0.00 H new ATOM 0 HA THR A 6 33.812 24.756 -18.079 1.00 0.00 H new ATOM 0 HB THR A 6 31.580 26.514 -17.273 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.258 25.452 -18.972 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.565 27.097 -19.736 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.161 27.350 -18.991 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.864 25.908 -19.990 1.00 0.00 H new ATOM 107 N ILE A 7 35.183 26.309 -16.667 1.00 0.00 N ATOM 108 CA ILE A 7 36.143 26.935 -15.719 1.00 0.00 C ATOM 109 C ILE A 7 36.779 28.051 -16.642 1.00 0.00 C ATOM 110 O ILE A 7 37.698 27.647 -17.367 1.00 0.00 O ATOM 111 CB ILE A 7 37.115 25.884 -15.006 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.433 24.698 -14.209 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.095 26.579 -14.022 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.949 23.491 -15.008 1.00 0.00 C ATOM 0 H ILE A 7 35.567 26.148 -17.598 1.00 0.00 H new ATOM 0 HA ILE A 7 35.718 27.370 -14.814 1.00 0.00 H new ATOM 0 HB ILE A 7 37.621 25.442 -15.864 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.144 24.343 -13.463 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.579 25.105 -13.667 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.738 25.830 -13.559 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.709 27.297 -14.566 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.528 27.098 -13.250 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.505 22.761 -14.331 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.204 23.812 -15.736 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.792 23.037 -15.528 1.00 0.00 H new HETATM 126 N DPR A 8 36.387 29.385 -16.701 1.00 0.00 N HETATM 127 CA DPR A 8 37.166 30.413 -17.440 1.00 0.00 C HETATM 128 CB DPR A 8 36.773 31.720 -16.730 1.00 0.00 C HETATM 129 CG DPR A 8 35.364 31.517 -16.169 1.00 0.00 C HETATM 130 CD DPR A 8 35.304 30.018 -15.896 1.00 0.00 C HETATM 131 C DPR A 8 36.855 30.390 -18.960 1.00 0.00 C HETATM 132 O DPR A 8 35.688 30.535 -19.341 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.206 32.097 -15.260 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.599 31.826 -16.882 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.331 29.614 -16.174 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.443 29.813 -14.834 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.477 31.952 -15.931 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.794 32.559 -17.426 1.00 0.00 H new HETATM 0 HA DPR A 8 38.244 30.255 -17.417 1.00 0.00 H new ATOM 140 N SER A 9 37.911 30.191 -19.766 1.00 0.00 N ATOM 141 CA SER A 9 37.780 29.921 -21.221 1.00 0.00 C ATOM 142 C SER A 9 37.372 28.479 -21.635 1.00 0.00 C ATOM 143 O SER A 9 36.957 28.330 -22.790 1.00 0.00 O ATOM 144 CB SER A 9 39.114 30.288 -21.889 1.00 0.00 C ATOM 145 OG SER A 9 40.163 29.444 -21.429 1.00 0.00 O ATOM 0 H SER A 9 38.876 30.211 -19.437 1.00 0.00 H new ATOM 0 HA SER A 9 36.943 30.533 -21.557 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.019 30.200 -22.971 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.358 31.328 -21.674 1.00 0.00 H new ATOM 0 HG SER A 9 41.002 29.695 -21.869 1.00 0.00 H new ATOM 151 N TYR A 10 37.519 27.445 -20.764 1.00 0.00 N ATOM 152 CA TYR A 10 37.364 26.021 -21.160 1.00 0.00 C ATOM 153 C TYR A 10 35.971 25.479 -20.755 1.00 0.00 C ATOM 154 O TYR A 10 35.499 25.745 -19.643 1.00 0.00 O ATOM 155 CB TYR A 10 38.483 25.178 -20.474 1.00 0.00 C ATOM 156 CG TYR A 10 39.762 24.975 -21.306 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.856 23.902 -22.189 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.859 25.808 -21.139 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.025 23.656 -22.874 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.028 25.556 -21.829 1.00 0.00 C ATOM 161 CZ TYR A 10 42.113 24.483 -22.695 1.00 0.00 C ATOM 162 OH TYR A 10 43.282 24.235 -23.366 1.00 0.00 O ATOM 0 H TYR A 10 37.746 27.574 -19.778 1.00 0.00 H new ATOM 0 HA TYR A 10 37.451 25.945 -22.244 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.754 25.661 -19.535 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.074 24.199 -20.223 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.003 23.256 -22.338 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.798 26.653 -20.469 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.089 22.816 -23.550 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.882 26.202 -21.691 1.00 0.00 H new ATOM 0 HH TYR A 10 43.947 24.914 -23.126 1.00 0.00 H new ATOM 172 N THR A 11 35.391 24.646 -21.651 1.00 0.00 N ATOM 173 CA THR A 11 34.211 23.804 -21.359 1.00 0.00 C ATOM 174 C THR A 11 34.864 22.398 -21.257 1.00 0.00 C ATOM 175 O THR A 11 35.206 21.799 -22.285 1.00 0.00 O ATOM 176 CB THR A 11 33.176 23.993 -22.506 1.00 0.00 C ATOM 177 OG1 THR A 11 32.956 25.374 -22.782 1.00 0.00 O ATOM 178 CG2 THR A 11 31.788 23.390 -22.264 1.00 0.00 C ATOM 0 H THR A 11 35.734 24.540 -22.606 1.00 0.00 H new ATOM 0 HA THR A 11 33.638 24.026 -20.459 1.00 0.00 H new ATOM 0 HB THR A 11 33.642 23.457 -23.333 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.303 25.463 -23.507 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.152 23.583 -23.128 1.00 0.00 H new ATOM 0 HG22 THR A 11 31.880 22.314 -22.114 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.344 23.844 -21.378 1.00 0.00 H new ATOM 186 N PHE A 12 35.088 21.937 -20.003 1.00 0.00 N ATOM 187 CA PHE A 12 35.794 20.649 -19.732 1.00 0.00 C ATOM 188 C PHE A 12 34.664 19.588 -19.602 1.00 0.00 C ATOM 189 O PHE A 12 33.901 19.626 -18.625 1.00 0.00 O ATOM 190 CB PHE A 12 36.641 20.695 -18.443 1.00 0.00 C ATOM 191 CG PHE A 12 37.943 21.516 -18.446 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.146 20.931 -18.826 1.00 0.00 C ATOM 193 CD2 PHE A 12 37.966 22.783 -17.876 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.342 21.585 -18.598 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.164 23.417 -17.625 1.00 0.00 C ATOM 196 CZ PHE A 12 40.350 22.820 -17.984 1.00 0.00 C ATOM 0 H PHE A 12 34.793 22.432 -19.161 1.00 0.00 H new ATOM 0 HA PHE A 12 36.499 20.421 -20.532 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.008 21.082 -17.644 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.897 19.669 -18.178 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.146 19.961 -19.301 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.037 23.275 -17.628 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.272 21.128 -18.901 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.171 24.385 -17.145 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.287 23.318 -17.785 1.00 0.00 H new ATOM 206 N ARG A 13 34.556 18.676 -20.593 1.00 0.00 N ATOM 207 CA ARG A 13 33.380 17.770 -20.737 1.00 0.00 C ATOM 208 C ARG A 13 33.908 16.310 -20.797 1.00 0.00 C ATOM 209 O ARG A 13 34.662 15.994 -21.724 1.00 0.00 O ATOM 210 CB ARG A 13 32.414 18.134 -21.927 1.00 0.00 C ATOM 211 CG ARG A 13 32.408 19.522 -22.620 1.00 0.00 C ATOM 212 CD ARG A 13 33.449 19.693 -23.738 1.00 0.00 C ATOM 213 NE ARG A 13 33.303 21.022 -24.383 1.00 0.00 N ATOM 214 CZ ARG A 13 33.877 21.418 -25.548 1.00 0.00 C ATOM 215 NH1 ARG A 13 34.698 20.685 -26.315 1.00 0.00 N ATOM 216 NH2 ARG A 13 33.603 22.640 -25.966 1.00 0.00 N ATOM 0 H ARG A 13 35.268 18.543 -21.311 1.00 0.00 H new ATOM 0 HA ARG A 13 32.737 17.896 -19.866 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.598 17.399 -22.710 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.400 17.966 -21.564 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.417 19.699 -23.037 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.578 20.289 -21.865 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.453 19.590 -23.327 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.326 18.905 -24.482 1.00 0.00 H new ATOM 0 HE ARG A 13 32.714 21.704 -23.905 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.943 19.735 -26.037 1.00 0.00 H new ATOM 0 HH12 ARG A 13 35.078 21.078 -27.176 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.985 23.239 -25.419 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.010 22.985 -26.836 1.00 0.00 H new ATOM 230 N GLY A 14 33.506 15.464 -19.820 1.00 0.00 N ATOM 231 CA GLY A 14 33.987 14.063 -19.698 1.00 0.00 C ATOM 232 C GLY A 14 33.184 13.129 -18.706 1.00 0.00 C ATOM 233 O GLY A 14 32.377 13.714 -17.971 1.00 0.00 O ATOM 0 H GLY A 14 32.841 15.730 -19.094 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.967 13.607 -20.688 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.029 14.086 -19.378 1.00 0.00 H new ATOM 237 N PRO A 15 33.319 11.745 -18.598 1.00 0.00 N ATOM 238 CA PRO A 15 32.434 10.913 -17.727 1.00 0.00 C ATOM 239 C PRO A 15 32.831 10.920 -16.210 1.00 0.00 C ATOM 240 O PRO A 15 33.965 11.266 -15.861 1.00 0.00 O ATOM 241 CB PRO A 15 32.490 9.535 -18.418 1.00 0.00 C ATOM 242 CG PRO A 15 33.882 9.438 -19.020 1.00 0.00 C ATOM 243 CD PRO A 15 34.173 10.872 -19.456 1.00 0.00 C ATOM 0 HA PRO A 15 31.416 11.297 -17.654 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.315 8.731 -17.704 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.723 9.451 -19.188 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.612 9.082 -18.293 1.00 0.00 H new ATOM 0 HG3 PRO A 15 33.909 8.747 -19.863 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.229 11.112 -19.328 1.00 0.00 H new ATOM 0 HD3 PRO A 15 33.940 11.014 -20.511 1.00 0.00 H new ATOM 251 N GLY A 16 31.859 10.531 -15.349 1.00 0.00 N ATOM 252 CA GLY A 16 32.031 10.423 -13.876 1.00 0.00 C ATOM 253 C GLY A 16 31.916 11.796 -13.194 1.00 0.00 C ATOM 254 O GLY A 16 32.925 12.499 -13.184 1.00 0.00 O ATOM 0 H GLY A 16 30.921 10.280 -15.660 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.277 9.749 -13.469 1.00 0.00 H new ATOM 0 HA3 GLY A 16 33.004 9.985 -13.653 1.00 0.00 H new ATOM 258 N CYS A 17 30.717 12.143 -12.684 1.00 0.00 N ATOM 259 CA CYS A 17 30.357 13.510 -12.233 1.00 0.00 C ATOM 260 C CYS A 17 30.921 13.884 -10.798 1.00 0.00 C ATOM 261 O CYS A 17 30.323 13.380 -9.836 1.00 0.00 O ATOM 262 CB CYS A 17 28.830 13.691 -12.348 1.00 0.00 C ATOM 263 SG CYS A 17 28.258 13.507 -14.047 1.00 0.00 S ATOM 0 H CYS A 17 29.956 11.473 -12.571 1.00 0.00 H new ATOM 0 HA CYS A 17 30.850 14.224 -12.894 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.329 12.959 -11.715 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.552 14.677 -11.976 1.00 0.00 H new ATOM 268 N PRO A 18 31.976 14.757 -10.565 1.00 0.00 N ATOM 269 CA PRO A 18 32.355 15.244 -9.207 1.00 0.00 C ATOM 270 C PRO A 18 31.455 16.418 -8.680 1.00 0.00 C ATOM 271 O PRO A 18 30.657 16.985 -9.438 1.00 0.00 O ATOM 272 CB PRO A 18 33.844 15.612 -9.433 1.00 0.00 C ATOM 273 CG PRO A 18 33.964 16.109 -10.875 1.00 0.00 C ATOM 274 CD PRO A 18 32.933 15.250 -11.592 1.00 0.00 C ATOM 0 HA PRO A 18 32.208 14.515 -8.410 1.00 0.00 H new ATOM 0 HB2 PRO A 18 34.162 16.383 -8.731 1.00 0.00 H new ATOM 0 HB3 PRO A 18 34.485 14.746 -9.268 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.740 17.172 -10.960 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.967 15.962 -11.275 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.413 15.830 -12.355 1.00 0.00 H new ATOM 0 HD3 PRO A 18 33.415 14.415 -12.100 1.00 0.00 H new ATOM 282 N THR A 19 31.632 16.782 -7.384 1.00 0.00 N ATOM 283 CA THR A 19 31.069 18.025 -6.772 1.00 0.00 C ATOM 284 C THR A 19 31.946 19.269 -7.137 1.00 0.00 C ATOM 285 O THR A 19 33.150 19.121 -7.390 1.00 0.00 O ATOM 286 CB THR A 19 30.843 17.874 -5.230 1.00 0.00 C ATOM 287 OG1 THR A 19 31.581 16.811 -4.631 1.00 0.00 O ATOM 288 CG2 THR A 19 29.375 17.761 -4.829 1.00 0.00 C ATOM 0 H THR A 19 32.172 16.221 -6.725 1.00 0.00 H new ATOM 0 HA THR A 19 30.080 18.191 -7.199 1.00 0.00 H new ATOM 0 HB THR A 19 31.233 18.813 -4.838 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.524 16.881 -4.889 1.00 0.00 H new ATOM 0 HG21 THR A 19 29.300 17.659 -3.746 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.841 18.656 -5.147 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.934 16.886 -5.307 1.00 0.00 H new ATOM 296 N VAL A 20 31.321 20.480 -7.148 1.00 0.00 N ATOM 297 CA VAL A 20 31.947 21.721 -7.705 1.00 0.00 C ATOM 298 C VAL A 20 31.872 22.931 -6.708 1.00 0.00 C ATOM 299 O VAL A 20 30.957 23.027 -5.881 1.00 0.00 O ATOM 300 CB VAL A 20 31.471 22.075 -9.186 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.032 21.135 -10.277 1.00 0.00 C ATOM 302 CG2 VAL A 20 29.957 22.341 -9.424 1.00 0.00 C ATOM 0 H VAL A 20 30.382 20.626 -6.777 1.00 0.00 H new ATOM 0 HA VAL A 20 33.007 21.493 -7.814 1.00 0.00 H new ATOM 0 HB VAL A 20 31.935 23.056 -9.289 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.659 21.447 -11.253 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.121 21.182 -10.273 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.712 20.113 -10.076 1.00 0.00 H new ATOM 0 HG21 VAL A 20 29.789 22.568 -10.477 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.384 21.456 -9.147 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.636 23.186 -8.815 1.00 0.00 H new ATOM 312 N LYS A 21 32.867 23.837 -6.855 1.00 0.00 N ATOM 313 CA LYS A 21 33.052 25.066 -6.052 1.00 0.00 C ATOM 314 C LYS A 21 31.970 26.202 -6.249 1.00 0.00 C ATOM 315 O LYS A 21 31.284 26.121 -7.277 1.00 0.00 O ATOM 316 CB LYS A 21 34.522 25.586 -6.344 1.00 0.00 C ATOM 317 CG LYS A 21 35.616 25.484 -5.250 1.00 0.00 C ATOM 318 CD LYS A 21 36.022 24.071 -4.772 1.00 0.00 C ATOM 319 CE LYS A 21 37.202 23.979 -3.783 1.00 0.00 C ATOM 320 NZ LYS A 21 36.844 24.320 -2.391 1.00 0.00 N ATOM 0 H LYS A 21 33.591 23.726 -7.565 1.00 0.00 H new ATOM 0 HA LYS A 21 32.908 24.801 -5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.888 25.048 -7.218 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.444 26.636 -6.626 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.511 25.982 -5.623 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.276 26.047 -4.381 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.152 23.608 -4.306 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.268 23.474 -5.650 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.605 22.967 -3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.996 24.646 -4.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.685 24.236 -1.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.487 25.296 -2.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.107 23.668 -2.052 1.00 0.00 H new ATOM 334 N PRO A 22 31.811 27.290 -5.390 1.00 0.00 N ATOM 335 CA PRO A 22 30.943 28.458 -5.708 1.00 0.00 C ATOM 336 C PRO A 22 31.613 29.335 -6.816 1.00 0.00 C ATOM 337 O PRO A 22 32.635 29.983 -6.559 1.00 0.00 O ATOM 338 CB PRO A 22 30.768 29.133 -4.337 1.00 0.00 C ATOM 339 CG PRO A 22 31.999 28.780 -3.499 1.00 0.00 C ATOM 340 CD PRO A 22 32.472 27.443 -4.063 1.00 0.00 C ATOM 0 HA PRO A 22 29.969 28.224 -6.138 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.676 30.213 -4.449 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.858 28.784 -3.850 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.772 29.544 -3.587 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.749 28.699 -2.441 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.557 27.426 -4.165 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.202 26.623 -3.397 1.00 0.00 H new HETATM 348 N DAL A 23 31.052 29.265 -8.045 1.00 0.00 N HETATM 349 CA DAL A 23 31.695 29.790 -9.291 1.00 0.00 C HETATM 350 CB DAL A 23 31.122 31.189 -9.607 1.00 0.00 C HETATM 351 C DAL A 23 31.569 28.750 -10.459 1.00 0.00 C HETATM 352 O DAL A 23 30.908 28.991 -11.480 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.044 31.116 -9.754 1.00 0.00 H new HETATM 0 HB2 DAL A 23 31.330 31.863 -8.776 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.587 31.576 -10.514 1.00 0.00 H new HETATM 0 HA DAL A 23 32.768 29.921 -9.149 1.00 0.00 H new ATOM 358 N VAL A 24 32.201 27.554 -10.279 1.00 0.00 N ATOM 359 CA VAL A 24 32.157 26.395 -11.236 1.00 0.00 C ATOM 360 C VAL A 24 30.747 25.734 -11.018 1.00 0.00 C ATOM 361 O VAL A 24 30.432 25.340 -9.888 1.00 0.00 O ATOM 362 CB VAL A 24 33.360 25.380 -11.029 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.358 24.144 -11.989 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.794 25.995 -11.087 1.00 0.00 C ATOM 0 H VAL A 24 32.766 27.360 -9.452 1.00 0.00 H new ATOM 0 HA VAL A 24 32.282 26.724 -12.268 1.00 0.00 H new ATOM 0 HB VAL A 24 33.152 25.062 -10.008 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.218 23.511 -11.769 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.441 23.573 -11.845 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.414 24.486 -13.022 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.533 25.209 -10.933 1.00 0.00 H new ATOM 0 HG22 VAL A 24 34.953 26.456 -12.062 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.898 26.749 -10.307 1.00 0.00 H new ATOM 374 N THR A 25 29.950 25.634 -12.100 1.00 0.00 N ATOM 375 CA THR A 25 28.576 25.115 -12.074 1.00 0.00 C ATOM 376 C THR A 25 28.537 24.095 -13.247 1.00 0.00 C ATOM 377 O THR A 25 28.458 24.428 -14.436 1.00 0.00 O ATOM 378 CB THR A 25 27.508 26.217 -12.258 1.00 0.00 C ATOM 379 OG1 THR A 25 27.797 27.007 -13.405 1.00 0.00 O ATOM 380 CG2 THR A 25 27.223 27.153 -11.066 1.00 0.00 C ATOM 0 H THR A 25 30.253 25.918 -13.032 1.00 0.00 H new ATOM 0 HA THR A 25 28.338 24.670 -11.108 1.00 0.00 H new ATOM 0 HB THR A 25 26.592 25.637 -12.369 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.128 26.430 -14.125 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.453 27.872 -11.344 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.879 26.564 -10.215 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.135 27.685 -10.795 1.00 0.00 H new ATOM 388 N ILE A 26 28.533 22.839 -12.811 1.00 0.00 N ATOM 389 CA ILE A 26 28.519 21.599 -13.624 1.00 0.00 C ATOM 390 C ILE A 26 27.163 21.349 -14.380 1.00 0.00 C ATOM 391 O ILE A 26 26.125 21.902 -13.994 1.00 0.00 O ATOM 392 CB ILE A 26 28.964 20.461 -12.583 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.626 19.210 -13.275 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.865 19.962 -11.554 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.795 18.588 -12.477 1.00 0.00 C ATOM 0 H ILE A 26 28.540 22.632 -11.812 1.00 0.00 H new ATOM 0 HA ILE A 26 29.202 21.637 -14.473 1.00 0.00 H new ATOM 0 HB ILE A 26 29.705 20.999 -11.992 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.862 18.449 -13.431 1.00 0.00 H new ATOM 0 HG13 ILE A 26 29.989 19.504 -14.260 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.293 19.195 -10.909 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.528 20.801 -10.946 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.018 19.546 -12.100 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.194 17.733 -13.023 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.581 19.332 -12.343 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.436 18.260 -11.501 1.00 0.00 H new ATOM 407 N ARG A 27 27.207 20.470 -15.405 1.00 0.00 N ATOM 408 CA ARG A 27 25.999 19.881 -16.043 1.00 0.00 C ATOM 409 C ARG A 27 26.374 18.399 -16.250 1.00 0.00 C ATOM 410 O ARG A 27 27.067 18.001 -17.189 1.00 0.00 O ATOM 411 CB ARG A 27 25.595 20.602 -17.328 1.00 0.00 C ATOM 412 CG ARG A 27 24.353 20.143 -18.103 1.00 0.00 C ATOM 413 CD ARG A 27 23.989 20.938 -19.372 1.00 0.00 C ATOM 414 NE ARG A 27 23.268 22.210 -19.086 1.00 0.00 N ATOM 415 CZ ARG A 27 23.104 23.252 -19.942 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.564 23.322 -21.200 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.429 24.294 -19.494 1.00 0.00 N ATOM 0 H ARG A 27 28.081 20.145 -15.818 1.00 0.00 H new ATOM 0 HA ARG A 27 25.106 19.986 -15.426 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.453 21.654 -17.079 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.443 20.548 -18.011 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.496 19.100 -18.386 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.499 20.176 -17.426 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.901 21.162 -19.925 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.370 20.315 -20.017 1.00 0.00 H new ATOM 0 HE ARG A 27 22.858 22.308 -18.157 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.092 22.543 -21.594 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.386 24.154 -21.763 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.058 24.291 -18.544 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.278 25.102 -20.098 1.00 0.00 H new ATOM 431 N CYS A 28 25.809 17.632 -15.334 1.00 0.00 N ATOM 432 CA CYS A 28 25.831 16.154 -15.362 1.00 0.00 C ATOM 433 C CYS A 28 24.500 15.726 -16.013 1.00 0.00 C ATOM 434 O CYS A 28 23.426 15.863 -15.413 1.00 0.00 O ATOM 435 CB CYS A 28 26.060 15.596 -13.957 1.00 0.00 C ATOM 436 SG CYS A 28 26.291 13.820 -14.041 1.00 0.00 S ATOM 0 H CYS A 28 25.310 18.012 -14.530 1.00 0.00 H new ATOM 0 HA CYS A 28 26.657 15.749 -15.947 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.935 16.065 -13.507 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.209 15.832 -13.319 1.00 0.00 H new ATOM 441 N GLU A 29 24.618 15.292 -17.283 1.00 0.00 N ATOM 442 CA GLU A 29 23.469 15.075 -18.208 1.00 0.00 C ATOM 443 C GLU A 29 22.778 13.733 -17.907 1.00 0.00 C ATOM 444 O GLU A 29 23.461 12.685 -17.891 1.00 0.00 O ATOM 445 CB GLU A 29 23.907 15.123 -19.706 1.00 0.00 C ATOM 446 CG GLU A 29 24.293 16.491 -20.325 1.00 0.00 C ATOM 447 CD GLU A 29 23.112 17.404 -20.655 1.00 0.00 C ATOM 448 OE1 GLU A 29 22.430 17.870 -19.716 1.00 0.00 O ATOM 449 OE2 GLU A 29 22.863 17.657 -21.854 1.00 0.00 O ATOM 450 OXT GLU A 29 21.548 13.731 -17.688 1.00 0.00 O ATOM 0 H GLU A 29 25.520 15.078 -17.708 1.00 0.00 H new ATOM 0 HA GLU A 29 22.764 15.889 -18.040 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.760 14.455 -19.822 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.094 14.708 -20.302 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.955 17.013 -19.633 1.00 0.00 H new ATOM 0 HG3 GLU A 29 24.862 16.313 -21.237 1.00 0.00 H new TER 457 GLU A 29