USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 229 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 Set 1.1: A 3 TYR OH : rot 123:sc= 0.00188 USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 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 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -33:sc= 0.834 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 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.118 24.667 -15.348 1.00 0.00 N ATOM 2 CA SER A 1 19.989 23.483 -15.226 1.00 0.00 C ATOM 3 C SER A 1 21.370 23.796 -15.841 1.00 0.00 C ATOM 4 O SER A 1 21.446 24.265 -16.984 1.00 0.00 O ATOM 5 CB SER A 1 19.346 22.295 -15.949 1.00 0.00 C ATOM 6 OG SER A 1 18.106 21.956 -15.342 1.00 0.00 O ATOM 0 H1 SER A 1 18.187 24.457 -14.934 1.00 0.00 H new ATOM 0 H2 SER A 1 19.549 25.468 -14.844 1.00 0.00 H new ATOM 0 H3 SER A 1 19.003 24.911 -16.352 1.00 0.00 H new ATOM 0 HA SER A 1 20.117 23.229 -14.174 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.188 22.542 -16.999 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.018 21.437 -15.921 1.00 0.00 H new ATOM 0 HG SER A 1 17.707 21.197 -15.816 1.00 0.00 H new ATOM 14 N LYS A 2 22.442 23.512 -15.071 1.00 0.00 N ATOM 15 CA LYS A 2 23.860 23.731 -15.491 1.00 0.00 C ATOM 16 C LYS A 2 24.704 22.405 -15.348 1.00 0.00 C ATOM 17 O LYS A 2 24.219 21.380 -14.856 1.00 0.00 O ATOM 18 CB LYS A 2 24.418 25.029 -14.782 1.00 0.00 C ATOM 19 CG LYS A 2 24.831 24.992 -13.268 1.00 0.00 C ATOM 20 CD LYS A 2 25.880 26.017 -12.761 1.00 0.00 C ATOM 21 CE LYS A 2 25.345 27.416 -12.400 1.00 0.00 C ATOM 22 NZ LYS A 2 26.436 28.281 -11.923 1.00 0.00 N ATOM 0 H LYS A 2 22.357 23.121 -14.133 1.00 0.00 H new ATOM 0 HA LYS A 2 23.939 23.946 -16.557 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.292 25.354 -15.346 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.661 25.806 -14.891 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.926 25.123 -12.674 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.212 23.994 -13.053 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.369 25.600 -11.881 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.646 26.131 -13.528 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.872 27.866 -13.272 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.578 27.330 -11.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.056 29.219 -11.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.870 27.858 -11.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.154 28.378 -12.669 1.00 0.00 H new ATOM 36 N TYR A 3 25.964 22.457 -15.826 1.00 0.00 N ATOM 37 CA TYR A 3 27.034 21.483 -15.556 1.00 0.00 C ATOM 38 C TYR A 3 28.215 22.412 -15.183 1.00 0.00 C ATOM 39 O TYR A 3 28.466 23.420 -15.864 1.00 0.00 O ATOM 40 CB TYR A 3 27.308 20.536 -16.747 1.00 0.00 C ATOM 41 CG TYR A 3 27.787 21.042 -18.145 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.098 22.016 -18.867 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.872 20.418 -18.757 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.483 22.357 -20.148 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.221 20.727 -20.058 1.00 0.00 C ATOM 46 CZ TYR A 3 28.537 21.704 -20.749 1.00 0.00 C ATOM 47 OH TYR A 3 28.915 22.037 -22.023 1.00 0.00 O ATOM 0 H TYR A 3 26.274 23.213 -16.437 1.00 0.00 H new ATOM 0 HA TYR A 3 26.799 20.766 -14.769 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.054 19.818 -16.406 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.386 19.980 -16.919 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.250 22.511 -18.417 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.446 19.685 -18.209 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.958 23.136 -20.680 1.00 0.00 H new ATOM 0 HE2 TYR A 3 30.034 20.200 -20.536 1.00 0.00 H new ATOM 0 HH TYR A 3 29.860 22.298 -22.026 1.00 0.00 H new ATOM 57 N GLU A 4 28.843 22.144 -14.020 1.00 0.00 N ATOM 58 CA GLU A 4 30.017 22.918 -13.543 1.00 0.00 C ATOM 59 C GLU A 4 31.120 21.886 -13.821 1.00 0.00 C ATOM 60 O GLU A 4 31.292 20.923 -13.058 1.00 0.00 O ATOM 61 CB GLU A 4 29.893 23.394 -12.073 1.00 0.00 C ATOM 62 CG GLU A 4 31.185 24.024 -11.516 1.00 0.00 C ATOM 63 CD GLU A 4 31.013 24.605 -10.121 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.336 25.647 -9.983 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.554 24.024 -9.156 1.00 0.00 O ATOM 0 H GLU A 4 28.558 21.395 -13.389 1.00 0.00 H new ATOM 0 HA GLU A 4 30.183 23.880 -14.027 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.085 24.122 -12.003 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.614 22.546 -11.448 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.970 23.268 -11.494 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.519 24.811 -12.192 1.00 0.00 H new ATOM 72 N TYR A 5 31.799 22.133 -14.953 1.00 0.00 N ATOM 73 CA TYR A 5 32.651 21.122 -15.574 1.00 0.00 C ATOM 74 C TYR A 5 34.074 21.692 -15.696 1.00 0.00 C ATOM 75 O TYR A 5 34.368 22.416 -16.654 1.00 0.00 O ATOM 76 CB TYR A 5 31.903 20.636 -16.863 1.00 0.00 C ATOM 77 CG TYR A 5 32.041 21.412 -18.192 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.361 22.602 -18.408 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.801 20.881 -19.225 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.403 23.210 -19.648 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.898 21.527 -20.439 1.00 0.00 C ATOM 82 CZ TYR A 5 32.187 22.687 -20.656 1.00 0.00 C ATOM 83 OH TYR A 5 32.276 23.332 -21.862 1.00 0.00 O ATOM 0 H TYR A 5 31.771 23.023 -15.451 1.00 0.00 H new ATOM 0 HA TYR A 5 32.814 20.211 -14.998 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.224 19.612 -17.054 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.841 20.597 -16.623 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.798 23.054 -17.605 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.324 19.948 -19.075 1.00 0.00 H new ATOM 0 HE1 TYR A 5 30.819 24.100 -19.829 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.529 21.125 -21.218 1.00 0.00 H new ATOM 0 HH TYR A 5 32.870 22.830 -22.458 1.00 0.00 H new ATOM 93 N THR A 6 34.929 21.363 -14.697 1.00 0.00 N ATOM 94 CA THR A 6 36.347 21.802 -14.649 1.00 0.00 C ATOM 95 C THR A 6 37.164 20.708 -15.385 1.00 0.00 C ATOM 96 O THR A 6 37.122 19.530 -15.009 1.00 0.00 O ATOM 97 CB THR A 6 36.879 22.003 -13.198 1.00 0.00 C ATOM 98 OG1 THR A 6 35.869 22.495 -12.323 1.00 0.00 O ATOM 99 CG2 THR A 6 38.099 22.922 -13.019 1.00 0.00 C ATOM 0 H THR A 6 34.656 20.786 -13.902 1.00 0.00 H new ATOM 0 HA THR A 6 36.444 22.778 -15.124 1.00 0.00 H new ATOM 0 HB THR A 6 37.199 20.991 -12.949 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.241 22.606 -11.423 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.364 22.974 -11.963 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.941 22.524 -13.585 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.858 23.921 -13.382 1.00 0.00 H new ATOM 107 N ILE A 7 37.910 21.165 -16.392 1.00 0.00 N ATOM 108 CA ILE A 7 38.708 20.319 -17.311 1.00 0.00 C ATOM 109 C ILE A 7 40.164 20.427 -16.702 1.00 0.00 C ATOM 110 O ILE A 7 40.710 21.529 -16.860 1.00 0.00 O ATOM 111 CB ILE A 7 38.590 20.653 -18.854 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.167 20.936 -19.448 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.347 19.596 -19.727 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.068 19.870 -19.435 1.00 0.00 C ATOM 0 H ILE A 7 37.985 22.160 -16.605 1.00 0.00 H new ATOM 0 HA ILE A 7 38.337 19.295 -17.348 1.00 0.00 H new ATOM 0 HB ILE A 7 39.074 21.628 -18.907 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.771 21.805 -18.922 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.311 21.230 -20.488 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.246 19.855 -20.781 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.402 19.588 -19.455 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.920 18.608 -19.554 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.165 20.273 -19.894 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.401 18.997 -19.996 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.854 19.581 -18.406 1.00 0.00 H new HETATM 126 N DPR A 8 40.808 19.427 -15.991 1.00 0.00 N HETATM 127 CA DPR A 8 42.152 19.617 -15.383 1.00 0.00 C HETATM 128 CB DPR A 8 42.648 18.173 -15.191 1.00 0.00 C HETATM 129 CG DPR A 8 41.398 17.304 -15.042 1.00 0.00 C HETATM 130 CD DPR A 8 40.367 18.009 -15.916 1.00 0.00 C HETATM 131 C DPR A 8 42.078 20.502 -14.098 1.00 0.00 C HETATM 132 O DPR A 8 41.818 20.019 -12.989 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.577 16.283 -15.378 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.071 17.246 -14.004 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.369 17.931 -15.485 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.321 17.560 -16.908 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.246 17.851 -16.044 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.283 18.094 -14.309 1.00 0.00 H new HETATM 0 HA DPR A 8 42.861 20.180 -15.990 1.00 0.00 H new ATOM 140 N SER A 9 42.265 21.820 -14.326 1.00 0.00 N ATOM 141 CA SER A 9 42.015 22.903 -13.324 1.00 0.00 C ATOM 142 C SER A 9 41.200 24.120 -13.889 1.00 0.00 C ATOM 143 O SER A 9 41.011 25.105 -13.160 1.00 0.00 O ATOM 144 CB SER A 9 43.382 23.356 -12.769 1.00 0.00 C ATOM 145 OG SER A 9 43.205 24.325 -11.745 1.00 0.00 O ATOM 0 H SER A 9 42.599 22.177 -15.221 1.00 0.00 H new ATOM 0 HA SER A 9 41.385 22.496 -12.533 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.924 22.497 -12.375 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.988 23.774 -13.573 1.00 0.00 H new ATOM 0 HG SER A 9 42.419 24.874 -11.947 1.00 0.00 H new ATOM 151 N TYR A 10 40.691 24.040 -15.144 1.00 0.00 N ATOM 152 CA TYR A 10 40.074 25.174 -15.872 1.00 0.00 C ATOM 153 C TYR A 10 38.538 25.025 -15.755 1.00 0.00 C ATOM 154 O TYR A 10 38.006 24.056 -16.310 1.00 0.00 O ATOM 155 CB TYR A 10 40.541 25.110 -17.366 1.00 0.00 C ATOM 156 CG TYR A 10 40.558 26.484 -18.062 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.403 27.012 -18.631 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.736 27.220 -18.116 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.428 28.247 -19.245 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.754 28.456 -18.735 1.00 0.00 C ATOM 161 CZ TYR A 10 40.604 28.968 -19.300 1.00 0.00 C ATOM 162 OH TYR A 10 40.627 30.196 -19.906 1.00 0.00 O ATOM 0 H TYR A 10 40.698 23.175 -15.684 1.00 0.00 H new ATOM 0 HA TYR A 10 40.371 26.138 -15.459 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.541 24.678 -17.408 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.881 24.440 -17.917 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.481 26.451 -18.592 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.639 26.826 -17.674 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.527 28.650 -19.683 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.672 29.023 -18.777 1.00 0.00 H new ATOM 0 HH TYR A 10 41.532 30.569 -19.856 1.00 0.00 H new ATOM 172 N THR A 11 37.820 25.949 -15.062 1.00 0.00 N ATOM 173 CA THR A 11 36.348 25.827 -14.829 1.00 0.00 C ATOM 174 C THR A 11 35.608 26.409 -16.070 1.00 0.00 C ATOM 175 O THR A 11 35.873 27.550 -16.467 1.00 0.00 O ATOM 176 CB THR A 11 35.888 26.498 -13.494 1.00 0.00 C ATOM 177 OG1 THR A 11 36.845 26.286 -12.461 1.00 0.00 O ATOM 178 CG2 THR A 11 34.539 26.011 -12.924 1.00 0.00 C ATOM 0 H THR A 11 38.233 26.787 -14.654 1.00 0.00 H new ATOM 0 HA THR A 11 36.092 24.774 -14.712 1.00 0.00 H new ATOM 0 HB THR A 11 35.780 27.545 -13.776 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.537 26.716 -11.636 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.321 26.544 -11.999 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.747 26.203 -13.648 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.594 24.941 -12.722 1.00 0.00 H new ATOM 186 N PHE A 12 34.685 25.603 -16.620 1.00 0.00 N ATOM 187 CA PHE A 12 33.774 26.010 -17.718 1.00 0.00 C ATOM 188 C PHE A 12 32.333 25.728 -17.192 1.00 0.00 C ATOM 189 O PHE A 12 32.107 24.725 -16.499 1.00 0.00 O ATOM 190 CB PHE A 12 34.042 25.179 -18.997 1.00 0.00 C ATOM 191 CG PHE A 12 35.412 25.211 -19.715 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.485 24.508 -19.175 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.531 25.730 -21.001 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.624 24.295 -19.922 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.673 25.505 -21.744 1.00 0.00 C ATOM 196 CZ PHE A 12 37.708 24.766 -21.211 1.00 0.00 C ATOM 0 H PHE A 12 34.544 24.640 -16.316 1.00 0.00 H new ATOM 0 HA PHE A 12 33.918 27.057 -17.983 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.842 24.138 -18.745 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.294 25.479 -19.731 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.425 24.128 -18.166 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.724 26.313 -21.421 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.455 23.755 -19.492 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.756 25.908 -22.743 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.585 24.557 -21.806 1.00 0.00 H new ATOM 206 N ARG A 13 31.367 26.604 -17.533 1.00 0.00 N ATOM 207 CA ARG A 13 30.002 26.585 -16.924 1.00 0.00 C ATOM 208 C ARG A 13 28.999 26.900 -18.065 1.00 0.00 C ATOM 209 O ARG A 13 29.099 27.970 -18.679 1.00 0.00 O ATOM 210 CB ARG A 13 29.817 27.586 -15.746 1.00 0.00 C ATOM 211 CG ARG A 13 30.799 27.473 -14.549 1.00 0.00 C ATOM 212 CD ARG A 13 30.463 28.394 -13.370 1.00 0.00 C ATOM 213 NE ARG A 13 31.464 28.220 -12.287 1.00 0.00 N ATOM 214 CZ ARG A 13 31.612 29.010 -11.193 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.878 30.092 -10.893 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.568 28.683 -10.344 1.00 0.00 N ATOM 0 H ARG A 13 31.498 27.339 -18.228 1.00 0.00 H new ATOM 0 HA ARG A 13 29.833 25.603 -16.482 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.892 28.596 -16.148 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.804 27.470 -15.362 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.809 26.441 -14.198 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.806 27.701 -14.897 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.451 29.432 -13.701 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.465 28.167 -12.994 1.00 0.00 H new ATOM 0 HE ARG A 13 32.103 27.430 -12.374 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.126 30.387 -11.516 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.071 30.619 -10.042 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.155 27.869 -10.526 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.720 29.245 -9.506 1.00 0.00 H new ATOM 230 N GLY A 14 28.062 25.965 -18.339 1.00 0.00 N ATOM 231 CA GLY A 14 27.091 26.076 -19.464 1.00 0.00 C ATOM 232 C GLY A 14 25.598 25.696 -19.137 1.00 0.00 C ATOM 233 O GLY A 14 25.339 25.541 -17.935 1.00 0.00 O ATOM 0 H GLY A 14 27.953 25.112 -17.791 1.00 0.00 H new ATOM 0 HA2 GLY A 14 27.110 27.102 -19.833 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.436 25.438 -20.278 1.00 0.00 H new ATOM 237 N PRO A 15 24.575 25.547 -20.071 1.00 0.00 N ATOM 238 CA PRO A 15 23.136 25.306 -19.692 1.00 0.00 C ATOM 239 C PRO A 15 22.551 23.864 -19.946 1.00 0.00 C ATOM 240 O PRO A 15 21.418 23.671 -20.408 1.00 0.00 O ATOM 241 CB PRO A 15 22.530 26.409 -20.579 1.00 0.00 C ATOM 242 CG PRO A 15 23.429 26.585 -21.818 1.00 0.00 C ATOM 243 CD PRO A 15 24.662 25.723 -21.549 1.00 0.00 C ATOM 0 HA PRO A 15 22.930 25.347 -18.622 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.518 26.140 -20.880 1.00 0.00 H new ATOM 0 HB3 PRO A 15 22.460 27.345 -20.025 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.916 26.265 -22.725 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.703 27.630 -21.959 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.623 24.772 -22.080 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.585 26.219 -21.851 1.00 0.00 H new ATOM 251 N GLY A 16 23.418 22.904 -19.628 1.00 0.00 N ATOM 252 CA GLY A 16 23.280 21.496 -20.032 1.00 0.00 C ATOM 253 C GLY A 16 23.942 20.519 -19.051 1.00 0.00 C ATOM 254 O GLY A 16 24.472 20.923 -18.006 1.00 0.00 O ATOM 0 H GLY A 16 24.254 23.081 -19.071 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.221 21.252 -20.119 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.720 21.363 -21.020 1.00 0.00 H new ATOM 258 N CYS A 17 23.907 19.213 -19.411 1.00 0.00 N ATOM 259 CA CYS A 17 24.704 18.152 -18.722 1.00 0.00 C ATOM 260 C CYS A 17 25.045 17.025 -19.780 1.00 0.00 C ATOM 261 O CYS A 17 24.392 15.972 -19.712 1.00 0.00 O ATOM 262 CB CYS A 17 24.126 17.655 -17.361 1.00 0.00 C ATOM 263 SG CYS A 17 25.475 17.417 -16.184 1.00 0.00 S ATOM 0 H CYS A 17 23.334 18.861 -20.178 1.00 0.00 H new ATOM 0 HA CYS A 17 25.640 18.588 -18.373 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.412 18.380 -16.970 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.584 16.720 -17.504 1.00 0.00 H new ATOM 268 N PRO A 18 26.042 17.147 -20.741 1.00 0.00 N ATOM 269 CA PRO A 18 26.498 16.015 -21.596 1.00 0.00 C ATOM 270 C PRO A 18 27.490 15.052 -20.860 1.00 0.00 C ATOM 271 O PRO A 18 28.134 15.458 -19.884 1.00 0.00 O ATOM 272 CB PRO A 18 27.102 16.768 -22.802 1.00 0.00 C ATOM 273 CG PRO A 18 27.646 18.100 -22.287 1.00 0.00 C ATOM 274 CD PRO A 18 26.756 18.405 -21.090 1.00 0.00 C ATOM 0 HA PRO A 18 25.709 15.321 -21.885 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.897 16.181 -23.261 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.345 16.934 -23.569 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.694 18.022 -21.999 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.581 18.881 -23.045 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.352 18.756 -20.247 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.046 19.196 -21.330 1.00 0.00 H new ATOM 282 N THR A 19 27.636 13.806 -21.374 1.00 0.00 N ATOM 283 CA THR A 19 28.628 12.805 -20.886 1.00 0.00 C ATOM 284 C THR A 19 30.028 13.121 -21.497 1.00 0.00 C ATOM 285 O THR A 19 30.133 13.417 -22.694 1.00 0.00 O ATOM 286 CB THR A 19 28.203 11.353 -21.253 1.00 0.00 C ATOM 287 OG1 THR A 19 27.862 11.259 -22.632 1.00 0.00 O ATOM 288 CG2 THR A 19 27.075 10.727 -20.412 1.00 0.00 C ATOM 0 H THR A 19 27.065 13.461 -22.146 1.00 0.00 H new ATOM 0 HA THR A 19 28.674 12.872 -19.799 1.00 0.00 H new ATOM 0 HB THR A 19 29.092 10.768 -21.016 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.600 10.338 -22.842 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.874 9.716 -20.768 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.379 10.690 -19.366 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.173 11.331 -20.506 1.00 0.00 H new ATOM 296 N LEU A 20 31.067 13.052 -20.641 1.00 0.00 N ATOM 297 CA LEU A 20 32.449 13.508 -20.972 1.00 0.00 C ATOM 298 C LEU A 20 33.487 12.423 -20.547 1.00 0.00 C ATOM 299 O LEU A 20 33.318 11.767 -19.512 1.00 0.00 O ATOM 300 CB LEU A 20 32.782 14.867 -20.257 1.00 0.00 C ATOM 301 CG LEU A 20 32.044 16.221 -20.568 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.457 17.325 -19.554 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.238 16.767 -22.009 1.00 0.00 C ATOM 0 H LEU A 20 30.980 12.679 -19.696 1.00 0.00 H new ATOM 0 HA LEU A 20 32.505 13.662 -22.050 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.657 14.689 -19.189 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.843 15.051 -20.428 1.00 0.00 H new ATOM 0 HG LEU A 20 30.987 15.974 -20.472 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.933 18.251 -19.791 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.195 17.008 -18.544 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.533 17.491 -19.615 1.00 0.00 H new ATOM 0 HD21 LEU A 20 31.690 17.702 -22.121 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.298 16.944 -22.191 1.00 0.00 H new ATOM 0 HD23 LEU A 20 31.863 16.038 -22.728 1.00 0.00 H new ATOM 315 N LYS A 21 34.611 12.330 -21.306 1.00 0.00 N ATOM 316 CA LYS A 21 35.842 11.535 -21.005 1.00 0.00 C ATOM 317 C LYS A 21 36.228 11.304 -19.480 1.00 0.00 C ATOM 318 O LYS A 21 35.891 12.240 -18.744 1.00 0.00 O ATOM 319 CB LYS A 21 37.110 12.143 -21.714 1.00 0.00 C ATOM 320 CG LYS A 21 37.156 12.573 -23.211 1.00 0.00 C ATOM 321 CD LYS A 21 36.991 11.456 -24.263 1.00 0.00 C ATOM 322 CE LYS A 21 37.075 11.956 -25.711 1.00 0.00 C ATOM 323 NZ LYS A 21 36.910 10.833 -26.646 1.00 0.00 N ATOM 0 H LYS A 21 34.692 12.831 -22.191 1.00 0.00 H new ATOM 0 HA LYS A 21 35.557 10.558 -21.394 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.386 13.025 -21.137 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.909 11.413 -21.583 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.373 13.313 -23.376 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.108 13.071 -23.392 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.761 10.702 -24.103 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.029 10.966 -24.112 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.303 12.705 -25.890 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.036 12.442 -25.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.969 11.184 -27.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.662 10.133 -26.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.983 10.387 -26.493 1.00 0.00 H new ATOM 337 N PRO A 22 36.908 10.215 -18.941 1.00 0.00 N ATOM 338 CA PRO A 22 37.194 10.087 -17.482 1.00 0.00 C ATOM 339 C PRO A 22 38.286 11.078 -16.966 1.00 0.00 C ATOM 340 O PRO A 22 39.222 11.404 -17.705 1.00 0.00 O ATOM 341 CB PRO A 22 37.573 8.603 -17.326 1.00 0.00 C ATOM 342 CG PRO A 22 38.112 8.156 -18.683 1.00 0.00 C ATOM 343 CD PRO A 22 37.301 8.981 -19.674 1.00 0.00 C ATOM 0 HA PRO A 22 36.340 10.363 -16.863 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.324 8.473 -16.547 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.707 8.008 -17.036 1.00 0.00 H new ATOM 0 HG2 PRO A 22 39.180 8.353 -18.776 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.970 7.087 -18.839 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.891 9.222 -20.559 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.424 8.432 -20.016 1.00 0.00 H new HETATM 351 N DAL A 23 38.119 11.523 -15.706 1.00 0.00 N HETATM 352 CA DAL A 23 38.970 12.572 -15.074 1.00 0.00 C HETATM 353 CB DAL A 23 39.053 12.242 -13.580 1.00 0.00 C HETATM 354 C DAL A 23 38.544 14.060 -15.237 1.00 0.00 C HETATM 355 O DAL A 23 39.419 14.913 -15.051 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.051 12.248 -13.150 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.498 11.255 -13.449 1.00 0.00 H new HETATM 0 HB1 DAL A 23 39.669 12.987 -13.076 1.00 0.00 H new HETATM 0 HA DAL A 23 39.918 12.527 -15.610 1.00 0.00 H new HETATM 0 H DAL A 23 37.724 10.775 -15.136 1.00 0.00 H new ATOM 361 N ILE A 24 37.260 14.378 -15.527 1.00 0.00 N ATOM 362 CA ILE A 24 36.708 15.770 -15.519 1.00 0.00 C ATOM 363 C ILE A 24 35.745 15.740 -14.285 1.00 0.00 C ATOM 364 O ILE A 24 34.869 14.868 -14.190 1.00 0.00 O ATOM 365 CB ILE A 24 36.021 16.183 -16.881 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.003 16.187 -18.128 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.269 17.568 -16.808 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.356 16.042 -19.510 1.00 0.00 C ATOM 0 H ILE A 24 36.565 13.675 -15.777 1.00 0.00 H new ATOM 0 HA ILE A 24 37.473 16.542 -15.430 1.00 0.00 H new ATOM 0 HB ILE A 24 35.286 15.394 -17.037 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.570 17.118 -18.113 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.720 15.376 -18.000 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.821 17.790 -17.776 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.488 17.518 -16.049 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.978 18.354 -16.548 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.130 16.059 -20.278 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.815 15.097 -19.561 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.663 16.867 -19.675 1.00 0.00 H new ATOM 380 N THR A 25 35.838 16.789 -13.446 1.00 0.00 N ATOM 381 CA THR A 25 34.868 17.041 -12.311 1.00 0.00 C ATOM 382 C THR A 25 33.568 17.834 -12.685 1.00 0.00 C ATOM 383 O THR A 25 33.174 18.874 -12.146 1.00 0.00 O ATOM 384 CB THR A 25 35.629 17.556 -11.085 1.00 0.00 C ATOM 385 OG1 THR A 25 34.770 17.488 -9.957 1.00 0.00 O ATOM 386 CG2 THR A 25 36.255 18.961 -11.131 1.00 0.00 C ATOM 0 H THR A 25 36.573 17.492 -13.516 1.00 0.00 H new ATOM 0 HA THR A 25 34.429 16.080 -12.044 1.00 0.00 H new ATOM 0 HB THR A 25 36.496 16.896 -11.041 1.00 0.00 H new ATOM 0 HG1 THR A 25 35.245 17.813 -9.164 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.755 19.168 -10.185 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.981 19.010 -11.943 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.474 19.702 -11.298 1.00 0.00 H new ATOM 394 N VAL A 26 32.913 17.135 -13.591 1.00 0.00 N ATOM 395 CA VAL A 26 31.605 17.451 -14.231 1.00 0.00 C ATOM 396 C VAL A 26 30.491 16.954 -13.261 1.00 0.00 C ATOM 397 O VAL A 26 30.441 15.760 -12.944 1.00 0.00 O ATOM 398 CB VAL A 26 31.560 16.936 -15.727 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.793 15.430 -16.036 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.325 17.439 -16.536 1.00 0.00 C ATOM 0 H VAL A 26 33.294 16.256 -13.942 1.00 0.00 H new ATOM 0 HA VAL A 26 31.437 18.520 -14.364 1.00 0.00 H new ATOM 0 HB VAL A 26 32.478 17.416 -16.068 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.725 15.264 -17.111 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.782 15.135 -15.685 1.00 0.00 H new ATOM 0 HG13 VAL A 26 31.035 14.833 -15.529 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.368 17.042 -17.550 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.410 17.098 -16.052 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.333 18.528 -16.572 1.00 0.00 H new ATOM 410 N ARG A 27 29.675 17.916 -12.776 1.00 0.00 N ATOM 411 CA ARG A 27 28.670 17.691 -11.711 1.00 0.00 C ATOM 412 C ARG A 27 27.512 18.631 -12.094 1.00 0.00 C ATOM 413 O ARG A 27 27.644 19.861 -12.125 1.00 0.00 O ATOM 414 CB ARG A 27 29.190 18.005 -10.273 1.00 0.00 C ATOM 415 CG ARG A 27 30.031 16.875 -9.632 1.00 0.00 C ATOM 416 CD ARG A 27 30.588 17.216 -8.244 1.00 0.00 C ATOM 417 NE ARG A 27 31.366 16.067 -7.714 1.00 0.00 N ATOM 418 CZ ARG A 27 32.185 16.081 -6.631 1.00 0.00 C ATOM 419 NH1 ARG A 27 32.439 17.138 -5.844 1.00 0.00 N ATOM 420 NH2 ARG A 27 32.789 14.949 -6.323 1.00 0.00 N ATOM 0 H ARG A 27 29.695 18.878 -13.115 1.00 0.00 H new ATOM 0 HA ARG A 27 28.387 16.640 -11.660 1.00 0.00 H new ATOM 0 HB2 ARG A 27 29.792 18.913 -10.309 1.00 0.00 H new ATOM 0 HB3 ARG A 27 28.336 18.214 -9.629 1.00 0.00 H new ATOM 0 HG2 ARG A 27 29.415 15.979 -9.554 1.00 0.00 H new ATOM 0 HG3 ARG A 27 30.862 16.634 -10.296 1.00 0.00 H new ATOM 0 HD2 ARG A 27 31.224 18.099 -8.305 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.771 17.457 -7.564 1.00 0.00 H new ATOM 0 HE ARG A 27 31.276 15.181 -8.212 1.00 0.00 H new ATOM 0 HH11 ARG A 27 31.998 18.037 -6.039 1.00 0.00 H new ATOM 0 HH12 ARG A 27 33.073 17.043 -5.051 1.00 0.00 H new ATOM 0 HH21 ARG A 27 32.630 14.116 -6.890 1.00 0.00 H new ATOM 0 HH22 ARG A 27 33.415 14.907 -5.518 1.00 0.00 H new ATOM 434 N CYS A 28 26.381 17.966 -12.355 1.00 0.00 N ATOM 435 CA CYS A 28 25.131 18.586 -12.863 1.00 0.00 C ATOM 436 C CYS A 28 24.440 19.454 -11.770 1.00 0.00 C ATOM 437 O CYS A 28 24.103 18.958 -10.690 1.00 0.00 O ATOM 438 CB CYS A 28 24.150 17.493 -13.331 1.00 0.00 C ATOM 439 SG CYS A 28 24.842 16.391 -14.588 1.00 0.00 S ATOM 0 H CYS A 28 26.297 16.959 -12.219 1.00 0.00 H new ATOM 0 HA CYS A 28 25.401 19.230 -13.700 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.841 16.900 -12.470 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.253 17.967 -13.729 1.00 0.00 H new ATOM 444 N GLU A 29 24.288 20.771 -12.064 1.00 0.00 N ATOM 445 CA GLU A 29 23.706 21.840 -11.185 1.00 0.00 C ATOM 446 C GLU A 29 24.466 21.983 -9.845 1.00 0.00 C ATOM 447 O GLU A 29 24.409 21.048 -9.018 1.00 0.00 O ATOM 448 CB GLU A 29 22.153 21.733 -11.005 1.00 0.00 C ATOM 449 CG GLU A 29 21.384 23.021 -10.637 1.00 0.00 C ATOM 450 CD GLU A 29 19.893 22.763 -10.468 1.00 0.00 C ATOM 451 OE1 GLU A 29 19.503 22.120 -9.470 1.00 0.00 O ATOM 452 OE2 GLU A 29 19.105 23.202 -11.332 1.00 0.00 O ATOM 453 OXT GLU A 29 25.113 23.030 -9.629 1.00 0.00 O ATOM 0 H GLU A 29 24.581 21.144 -12.967 1.00 0.00 H new ATOM 0 HA GLU A 29 23.859 22.776 -11.723 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.733 21.345 -11.933 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.955 20.991 -10.231 1.00 0.00 H new ATOM 0 HG2 GLU A 29 21.788 23.434 -9.713 1.00 0.00 H new ATOM 0 HG3 GLU A 29 21.537 23.770 -11.414 1.00 0.00 H new TER 460 GLU A 29