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 180:sc= 0.0478 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 38:sc= 0.394 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.294 9.760 -17.960 1.00 0.00 N ATOM 2 CA SER A 1 25.768 10.908 -17.165 1.00 0.00 C ATOM 3 C SER A 1 27.153 11.352 -17.681 1.00 0.00 C ATOM 4 O SER A 1 28.064 10.522 -17.796 1.00 0.00 O ATOM 5 CB SER A 1 25.854 10.509 -15.687 1.00 0.00 C ATOM 6 OG SER A 1 24.566 10.170 -15.188 1.00 0.00 O ATOM 0 H1 SER A 1 24.361 9.459 -17.613 1.00 0.00 H new ATOM 0 H2 SER A 1 25.219 10.037 -18.960 1.00 0.00 H new ATOM 0 H3 SER A 1 25.967 8.973 -17.868 1.00 0.00 H new ATOM 0 HA SER A 1 25.069 11.738 -17.265 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.530 9.662 -15.571 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.271 11.331 -15.106 1.00 0.00 H new ATOM 0 HG SER A 1 24.637 9.916 -14.244 1.00 0.00 H new ATOM 14 N LYS A 2 27.287 12.664 -17.972 1.00 0.00 N ATOM 15 CA LYS A 2 28.559 13.282 -18.457 1.00 0.00 C ATOM 16 C LYS A 2 28.602 14.716 -17.873 1.00 0.00 C ATOM 17 O LYS A 2 27.644 15.480 -18.049 1.00 0.00 O ATOM 18 CB LYS A 2 28.686 13.377 -20.005 1.00 0.00 C ATOM 19 CG LYS A 2 28.856 12.042 -20.771 1.00 0.00 C ATOM 20 CD LYS A 2 28.957 12.193 -22.307 1.00 0.00 C ATOM 21 CE LYS A 2 29.120 10.880 -23.102 1.00 0.00 C ATOM 22 NZ LYS A 2 30.497 10.342 -23.098 1.00 0.00 N ATOM 0 H LYS A 2 26.522 13.332 -17.880 1.00 0.00 H new ATOM 0 HA LYS A 2 29.382 12.646 -18.131 1.00 0.00 H new ATOM 0 HB2 LYS A 2 27.798 13.879 -20.389 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.539 14.014 -20.238 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.753 11.541 -20.408 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.012 11.393 -20.537 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.061 12.702 -22.663 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.804 12.841 -22.535 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.447 10.130 -22.687 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.811 11.051 -24.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.527 9.462 -23.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 31.143 11.039 -23.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 30.791 10.147 -22.120 1.00 0.00 H new ATOM 36 N TYR A 3 29.728 15.070 -17.213 1.00 0.00 N ATOM 37 CA TYR A 3 29.930 16.402 -16.593 1.00 0.00 C ATOM 38 C TYR A 3 30.507 17.391 -17.624 1.00 0.00 C ATOM 39 O TYR A 3 31.546 17.085 -18.219 1.00 0.00 O ATOM 40 CB TYR A 3 30.860 16.313 -15.348 1.00 0.00 C ATOM 41 CG TYR A 3 32.408 16.061 -15.456 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.934 15.010 -16.202 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.302 16.922 -14.823 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.297 14.849 -16.343 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.665 16.729 -14.932 1.00 0.00 C ATOM 46 CZ TYR A 3 35.165 15.700 -15.698 1.00 0.00 C ATOM 47 OH TYR A 3 36.518 15.531 -15.825 1.00 0.00 O ATOM 0 H TYR A 3 30.523 14.442 -17.095 1.00 0.00 H new ATOM 0 HA TYR A 3 28.959 16.766 -16.259 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.735 17.247 -14.800 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.460 15.519 -14.718 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.264 14.309 -16.678 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.925 17.750 -14.241 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.684 14.053 -16.961 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.343 17.390 -14.413 1.00 0.00 H new ATOM 0 HH TYR A 3 36.984 16.219 -15.305 1.00 0.00 H new ATOM 57 N GLU A 4 29.862 18.555 -17.757 1.00 0.00 N ATOM 58 CA GLU A 4 30.412 19.711 -18.513 1.00 0.00 C ATOM 59 C GLU A 4 30.651 20.736 -17.367 1.00 0.00 C ATOM 60 O GLU A 4 29.689 21.392 -16.955 1.00 0.00 O ATOM 61 CB GLU A 4 29.500 20.016 -19.750 1.00 0.00 C ATOM 62 CG GLU A 4 29.422 21.459 -20.302 1.00 0.00 C ATOM 63 CD GLU A 4 28.470 21.623 -21.485 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.266 21.308 -21.353 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.920 22.095 -22.549 1.00 0.00 O ATOM 0 H GLU A 4 28.945 18.733 -17.348 1.00 0.00 H new ATOM 0 HA GLU A 4 31.356 19.621 -19.051 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.829 19.372 -20.565 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.486 19.710 -19.492 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.107 22.127 -19.500 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.420 21.775 -20.606 1.00 0.00 H new ATOM 72 N TYR A 5 31.908 20.810 -16.854 1.00 0.00 N ATOM 73 CA TYR A 5 32.282 21.677 -15.707 1.00 0.00 C ATOM 74 C TYR A 5 33.202 22.729 -16.325 1.00 0.00 C ATOM 75 O TYR A 5 34.313 22.422 -16.771 1.00 0.00 O ATOM 76 CB TYR A 5 32.856 20.870 -14.492 1.00 0.00 C ATOM 77 CG TYR A 5 34.360 20.501 -14.282 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.153 20.002 -15.309 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.938 20.651 -13.023 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.503 19.776 -15.115 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.285 20.414 -12.828 1.00 0.00 C ATOM 82 CZ TYR A 5 37.069 19.981 -13.876 1.00 0.00 C ATOM 83 OH TYR A 5 38.408 19.762 -13.687 1.00 0.00 O ATOM 0 H TYR A 5 32.690 20.270 -17.225 1.00 0.00 H new ATOM 0 HA TYR A 5 31.431 22.164 -15.230 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.557 21.422 -13.601 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.313 19.925 -14.479 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.709 19.788 -16.270 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.325 20.957 -12.188 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.116 19.438 -15.937 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.724 20.568 -11.853 1.00 0.00 H new ATOM 0 HH TYR A 5 38.643 19.955 -12.755 1.00 0.00 H new ATOM 93 N THR A 6 32.659 23.948 -16.378 1.00 0.00 N ATOM 94 CA THR A 6 33.220 25.067 -17.163 1.00 0.00 C ATOM 95 C THR A 6 34.077 25.921 -16.197 1.00 0.00 C ATOM 96 O THR A 6 33.583 26.323 -15.134 1.00 0.00 O ATOM 97 CB THR A 6 32.039 25.855 -17.814 1.00 0.00 C ATOM 98 OG1 THR A 6 30.964 25.004 -18.210 1.00 0.00 O ATOM 99 CG2 THR A 6 32.444 26.574 -19.097 1.00 0.00 C ATOM 0 H THR A 6 31.808 24.195 -15.874 1.00 0.00 H new ATOM 0 HA THR A 6 33.863 24.737 -17.979 1.00 0.00 H new ATOM 0 HB THR A 6 31.741 26.555 -17.034 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.250 25.543 -18.610 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.583 27.104 -19.504 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.239 27.287 -18.879 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.799 25.845 -19.826 1.00 0.00 H new ATOM 107 N ILE A 7 35.341 26.180 -16.588 1.00 0.00 N ATOM 108 CA ILE A 7 36.374 26.746 -15.675 1.00 0.00 C ATOM 109 C ILE A 7 36.750 28.110 -16.378 1.00 0.00 C ATOM 110 O ILE A 7 37.686 28.046 -17.188 1.00 0.00 O ATOM 111 CB ILE A 7 37.576 25.777 -15.301 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.303 24.233 -15.233 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.375 26.262 -14.054 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.237 23.537 -14.367 1.00 0.00 C ATOM 0 H ILE A 7 35.680 26.007 -17.535 1.00 0.00 H new ATOM 0 HA ILE A 7 36.003 26.902 -14.662 1.00 0.00 H new ATOM 0 HB ILE A 7 38.191 25.869 -16.196 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.095 23.926 -16.258 1.00 0.00 H new ATOM 0 HG13 ILE A 7 38.253 23.779 -14.951 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.184 25.562 -13.845 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.792 27.250 -14.251 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.709 26.314 -13.193 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.283 22.460 -14.529 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.424 23.754 -13.315 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.248 23.903 -14.643 1.00 0.00 H new HETATM 126 N DPR A 8 36.091 29.320 -16.193 1.00 0.00 N HETATM 127 CA DPR A 8 36.555 30.591 -16.810 1.00 0.00 C HETATM 128 CB DPR A 8 35.958 31.660 -15.877 1.00 0.00 C HETATM 129 CG DPR A 8 34.685 31.060 -15.278 1.00 0.00 C HETATM 130 CD DPR A 8 34.981 29.564 -15.234 1.00 0.00 C HETATM 131 C DPR A 8 36.125 30.694 -18.303 1.00 0.00 C HETATM 132 O DPR A 8 34.930 30.828 -18.595 1.00 0.00 O HETATM 0 HG3 DPR A 8 34.483 31.458 -14.284 1.00 0.00 H new HETATM 0 HG2 DPR A 8 33.811 31.278 -15.892 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.098 28.987 -15.509 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.264 29.255 -14.228 1.00 0.00 H new HETATM 0 HB3 DPR A 8 36.666 31.928 -15.092 1.00 0.00 H new HETATM 0 HB2 DPR A 8 35.733 32.573 -16.428 1.00 0.00 H new HETATM 0 HA DPR A 8 37.638 30.695 -16.879 1.00 0.00 H new ATOM 140 N SER A 9 37.123 30.610 -19.202 1.00 0.00 N ATOM 141 CA SER A 9 36.893 30.448 -20.665 1.00 0.00 C ATOM 142 C SER A 9 36.770 28.980 -21.167 1.00 0.00 C ATOM 143 O SER A 9 36.314 28.795 -22.301 1.00 0.00 O ATOM 144 CB SER A 9 38.041 31.151 -21.405 1.00 0.00 C ATOM 145 OG SER A 9 39.289 30.529 -21.122 1.00 0.00 O ATOM 0 H SER A 9 38.109 30.651 -18.945 1.00 0.00 H new ATOM 0 HA SER A 9 35.921 30.893 -20.875 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.854 31.127 -22.479 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.079 32.200 -21.111 1.00 0.00 H new ATOM 0 HG SER A 9 40.003 30.994 -21.606 1.00 0.00 H new ATOM 151 N TYR A 10 37.194 27.974 -20.364 1.00 0.00 N ATOM 152 CA TYR A 10 37.331 26.559 -20.788 1.00 0.00 C ATOM 153 C TYR A 10 36.008 25.795 -20.548 1.00 0.00 C ATOM 154 O TYR A 10 35.422 25.945 -19.470 1.00 0.00 O ATOM 155 CB TYR A 10 38.483 25.914 -19.941 1.00 0.00 C ATOM 156 CG TYR A 10 39.717 25.489 -20.757 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.790 24.207 -21.292 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.770 26.372 -20.965 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.894 23.815 -22.019 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.872 25.972 -21.694 1.00 0.00 C ATOM 161 CZ TYR A 10 41.936 24.698 -22.221 1.00 0.00 C ATOM 162 OH TYR A 10 43.033 24.309 -22.943 1.00 0.00 O ATOM 0 H TYR A 10 37.454 28.125 -19.389 1.00 0.00 H new ATOM 0 HA TYR A 10 37.562 26.506 -21.852 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.796 26.625 -19.177 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.089 25.041 -19.421 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.976 23.514 -21.137 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.726 27.371 -20.556 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.944 22.818 -22.430 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.689 26.660 -21.853 1.00 0.00 H new ATOM 0 HH TYR A 10 43.672 25.050 -22.991 1.00 0.00 H new ATOM 172 N THR A 11 35.610 24.918 -21.497 1.00 0.00 N ATOM 173 CA THR A 11 34.505 23.957 -21.298 1.00 0.00 C ATOM 174 C THR A 11 35.240 22.593 -21.257 1.00 0.00 C ATOM 175 O THR A 11 35.765 22.135 -22.281 1.00 0.00 O ATOM 176 CB THR A 11 33.471 24.091 -22.457 1.00 0.00 C ATOM 177 OG1 THR A 11 33.205 25.456 -22.771 1.00 0.00 O ATOM 178 CG2 THR A 11 32.100 23.457 -22.177 1.00 0.00 C ATOM 0 H THR A 11 36.044 24.858 -22.418 1.00 0.00 H new ATOM 0 HA THR A 11 33.913 24.109 -20.396 1.00 0.00 H new ATOM 0 HB THR A 11 33.954 23.558 -23.276 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.554 25.503 -23.502 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.450 23.601 -23.040 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.224 22.390 -21.990 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.653 23.929 -21.302 1.00 0.00 H new ATOM 186 N PHE A 12 35.261 21.984 -20.059 1.00 0.00 N ATOM 187 CA PHE A 12 35.793 20.604 -19.860 1.00 0.00 C ATOM 188 C PHE A 12 34.552 19.675 -19.836 1.00 0.00 C ATOM 189 O PHE A 12 33.719 19.815 -18.930 1.00 0.00 O ATOM 190 CB PHE A 12 36.585 20.487 -18.533 1.00 0.00 C ATOM 191 CG PHE A 12 37.969 21.162 -18.416 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.062 22.538 -18.236 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.114 20.389 -18.243 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.249 23.113 -17.837 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.298 20.973 -17.839 1.00 0.00 C ATOM 196 CZ PHE A 12 40.356 22.331 -17.609 1.00 0.00 C ATOM 0 H PHE A 12 34.916 22.420 -19.204 1.00 0.00 H new ATOM 0 HA PHE A 12 36.488 20.335 -20.655 1.00 0.00 H new ATOM 0 HB2 PHE A 12 35.956 20.890 -17.740 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.720 19.426 -18.325 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.197 23.161 -18.410 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.076 19.325 -18.426 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.310 24.183 -17.703 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.180 20.365 -17.703 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.270 22.780 -17.250 1.00 0.00 H new ATOM 206 N ARG A 13 34.429 18.760 -20.823 1.00 0.00 N ATOM 207 CA ARG A 13 33.211 17.911 -21.000 1.00 0.00 C ATOM 208 C ARG A 13 33.689 16.429 -21.089 1.00 0.00 C ATOM 209 O ARG A 13 34.484 16.121 -21.986 1.00 0.00 O ATOM 210 CB ARG A 13 32.307 18.267 -22.228 1.00 0.00 C ATOM 211 CG ARG A 13 31.976 19.720 -22.665 1.00 0.00 C ATOM 212 CD ARG A 13 31.078 19.809 -23.922 1.00 0.00 C ATOM 213 NE ARG A 13 30.953 21.201 -24.419 1.00 0.00 N ATOM 214 CZ ARG A 13 30.443 21.585 -25.618 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.961 20.772 -26.570 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.420 22.880 -25.870 1.00 0.00 N ATOM 0 H ARG A 13 35.157 18.584 -21.516 1.00 0.00 H new ATOM 0 HA ARG A 13 32.565 18.095 -20.141 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.763 17.784 -23.093 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.350 17.774 -22.056 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.481 20.233 -21.840 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.908 20.252 -22.858 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.493 19.179 -24.709 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.088 19.417 -23.689 1.00 0.00 H new ATOM 0 HE ARG A 13 31.282 21.942 -23.800 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.957 19.762 -26.424 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.599 21.163 -27.440 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.775 23.540 -25.179 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.047 23.221 -26.756 1.00 0.00 H new ATOM 230 N GLY A 14 33.189 15.546 -20.195 1.00 0.00 N ATOM 231 CA GLY A 14 33.505 14.092 -20.229 1.00 0.00 C ATOM 232 C GLY A 14 32.674 13.184 -19.242 1.00 0.00 C ATOM 233 O GLY A 14 31.580 13.655 -18.912 1.00 0.00 O ATOM 0 H GLY A 14 32.562 15.813 -19.436 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.348 13.729 -21.245 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.564 13.965 -20.005 1.00 0.00 H new ATOM 237 N PRO A 15 33.061 11.945 -18.734 1.00 0.00 N ATOM 238 CA PRO A 15 32.211 11.158 -17.787 1.00 0.00 C ATOM 239 C PRO A 15 32.444 11.511 -16.274 1.00 0.00 C ATOM 240 O PRO A 15 33.494 12.061 -15.924 1.00 0.00 O ATOM 241 CB PRO A 15 32.577 9.716 -18.182 1.00 0.00 C ATOM 242 CG PRO A 15 34.051 9.750 -18.556 1.00 0.00 C ATOM 243 CD PRO A 15 34.224 11.128 -19.198 1.00 0.00 C ATOM 0 HA PRO A 15 31.144 11.366 -17.869 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.399 9.027 -17.356 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.969 9.374 -19.019 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.690 9.632 -17.681 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.308 8.949 -19.249 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.167 11.584 -18.896 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.240 11.053 -20.285 1.00 0.00 H new ATOM 251 N GLY A 16 31.474 11.140 -15.410 1.00 0.00 N ATOM 252 CA GLY A 16 31.583 11.269 -13.940 1.00 0.00 C ATOM 253 C GLY A 16 31.085 12.645 -13.484 1.00 0.00 C ATOM 254 O GLY A 16 31.698 13.645 -13.869 1.00 0.00 O ATOM 0 H GLY A 16 30.587 10.740 -15.715 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.000 10.486 -13.456 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.620 11.131 -13.633 1.00 0.00 H new ATOM 258 N CYS A 17 30.006 12.667 -12.676 1.00 0.00 N ATOM 259 CA CYS A 17 29.390 13.924 -12.163 1.00 0.00 C ATOM 260 C CYS A 17 29.800 14.187 -10.652 1.00 0.00 C ATOM 261 O CYS A 17 28.983 13.845 -9.784 1.00 0.00 O ATOM 262 CB CYS A 17 27.878 13.943 -12.469 1.00 0.00 C ATOM 263 SG CYS A 17 27.541 13.808 -14.231 1.00 0.00 S ATOM 0 H CYS A 17 29.533 11.821 -12.357 1.00 0.00 H new ATOM 0 HA CYS A 17 29.791 14.787 -12.694 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.392 13.121 -11.944 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.443 14.867 -12.087 1.00 0.00 H new ATOM 268 N PRO A 18 30.979 14.816 -10.266 1.00 0.00 N ATOM 269 CA PRO A 18 31.274 15.216 -8.859 1.00 0.00 C ATOM 270 C PRO A 18 30.642 16.594 -8.441 1.00 0.00 C ATOM 271 O PRO A 18 30.084 17.306 -9.284 1.00 0.00 O ATOM 272 CB PRO A 18 32.822 15.162 -8.871 1.00 0.00 C ATOM 273 CG PRO A 18 33.276 15.586 -10.266 1.00 0.00 C ATOM 274 CD PRO A 18 32.149 15.074 -11.152 1.00 0.00 C ATOM 0 HA PRO A 18 30.829 14.577 -8.096 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.236 15.826 -8.113 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.174 14.156 -8.641 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.393 16.667 -10.343 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.235 15.142 -10.533 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.898 15.807 -11.918 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.449 14.163 -11.669 1.00 0.00 H new ATOM 282 N THR A 19 30.769 16.955 -7.138 1.00 0.00 N ATOM 283 CA THR A 19 30.458 18.314 -6.601 1.00 0.00 C ATOM 284 C THR A 19 31.564 19.353 -6.961 1.00 0.00 C ATOM 285 O THR A 19 32.718 18.968 -7.193 1.00 0.00 O ATOM 286 CB THR A 19 30.211 18.255 -5.059 1.00 0.00 C ATOM 287 OG1 THR A 19 30.990 17.266 -4.390 1.00 0.00 O ATOM 288 CG2 THR A 19 28.747 18.111 -4.676 1.00 0.00 C ATOM 0 H THR A 19 31.093 16.307 -6.420 1.00 0.00 H new ATOM 0 HA THR A 19 29.540 18.654 -7.080 1.00 0.00 H new ATOM 0 HB THR A 19 30.548 19.232 -4.713 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.788 17.284 -3.431 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.657 18.077 -3.590 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.185 18.962 -5.061 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.348 17.190 -5.102 1.00 0.00 H new ATOM 296 N VAL A 20 31.184 20.665 -6.998 1.00 0.00 N ATOM 297 CA VAL A 20 32.060 21.746 -7.544 1.00 0.00 C ATOM 298 C VAL A 20 32.059 23.047 -6.658 1.00 0.00 C ATOM 299 O VAL A 20 31.113 23.318 -5.911 1.00 0.00 O ATOM 300 CB VAL A 20 31.851 22.024 -9.104 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.387 20.909 -10.031 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.447 22.500 -9.568 1.00 0.00 C ATOM 0 H VAL A 20 30.282 20.997 -6.658 1.00 0.00 H new ATOM 0 HA VAL A 20 33.075 21.354 -7.476 1.00 0.00 H new ATOM 0 HB VAL A 20 32.487 22.902 -9.220 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.203 21.180 -11.071 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.458 20.787 -9.872 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.878 19.972 -9.805 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.452 22.649 -10.648 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.703 21.747 -9.309 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.199 23.439 -9.074 1.00 0.00 H new ATOM 312 N LYS A 21 33.159 23.823 -6.809 1.00 0.00 N ATOM 313 CA LYS A 21 33.439 25.097 -6.111 1.00 0.00 C ATOM 314 C LYS A 21 32.462 26.308 -6.388 1.00 0.00 C ATOM 315 O LYS A 21 31.763 26.214 -7.405 1.00 0.00 O ATOM 316 CB LYS A 21 34.945 25.468 -6.449 1.00 0.00 C ATOM 317 CG LYS A 21 36.043 25.334 -5.364 1.00 0.00 C ATOM 318 CD LYS A 21 36.328 23.919 -4.827 1.00 0.00 C ATOM 319 CE LYS A 21 37.488 23.837 -3.828 1.00 0.00 C ATOM 320 NZ LYS A 21 37.654 22.450 -3.370 1.00 0.00 N ATOM 0 H LYS A 21 33.909 23.564 -7.451 1.00 0.00 H new ATOM 0 HA LYS A 21 33.265 24.926 -5.049 1.00 0.00 H new ATOM 0 HB2 LYS A 21 35.248 24.850 -7.294 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.954 26.503 -6.792 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.971 25.735 -5.771 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.765 25.966 -4.521 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.426 23.538 -4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.544 23.262 -5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.408 24.188 -4.296 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.294 24.490 -2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.442 22.400 -2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.779 22.130 -2.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.859 21.837 -4.185 1.00 0.00 H new ATOM 334 N PRO A 22 32.412 27.464 -5.607 1.00 0.00 N ATOM 335 CA PRO A 22 31.655 28.684 -6.005 1.00 0.00 C ATOM 336 C PRO A 22 32.409 29.428 -7.155 1.00 0.00 C ATOM 337 O PRO A 22 33.520 29.926 -6.934 1.00 0.00 O ATOM 338 CB PRO A 22 31.543 29.457 -4.680 1.00 0.00 C ATOM 339 CG PRO A 22 32.734 29.045 -3.810 1.00 0.00 C ATOM 340 CD PRO A 22 33.089 27.641 -4.290 1.00 0.00 C ATOM 0 HA PRO A 22 30.666 28.512 -6.429 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.553 30.532 -4.860 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.603 29.226 -4.179 1.00 0.00 H new ATOM 0 HG2 PRO A 22 33.572 29.731 -3.934 1.00 0.00 H new ATOM 0 HG3 PRO A 22 32.473 29.049 -2.752 1.00 0.00 H new ATOM 0 HD2 PRO A 22 34.168 27.526 -4.389 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.752 26.889 -3.576 1.00 0.00 H new HETATM 348 N DAL A 23 31.813 29.418 -8.368 1.00 0.00 N HETATM 349 CA DAL A 23 32.499 29.820 -9.636 1.00 0.00 C HETATM 350 CB DAL A 23 32.040 31.242 -10.018 1.00 0.00 C HETATM 351 C DAL A 23 32.273 28.731 -10.741 1.00 0.00 C HETATM 352 O DAL A 23 31.583 28.950 -11.747 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.960 31.249 -10.164 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.303 31.936 -9.220 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.533 31.548 -10.941 1.00 0.00 H new HETATM 0 HA DAL A 23 33.581 29.869 -9.510 1.00 0.00 H new ATOM 358 N VAL A 24 32.841 27.515 -10.502 1.00 0.00 N ATOM 359 CA VAL A 24 32.635 26.280 -11.339 1.00 0.00 C ATOM 360 C VAL A 24 31.188 25.771 -10.985 1.00 0.00 C ATOM 361 O VAL A 24 30.903 25.526 -9.806 1.00 0.00 O ATOM 362 CB VAL A 24 33.775 25.199 -11.101 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.569 23.807 -11.781 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.222 25.665 -11.459 1.00 0.00 C ATOM 0 H VAL A 24 33.466 27.355 -9.712 1.00 0.00 H new ATOM 0 HA VAL A 24 32.709 26.491 -12.406 1.00 0.00 H new ATOM 0 HB VAL A 24 33.673 25.082 -10.022 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.412 23.158 -11.544 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.648 23.355 -11.412 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.502 23.936 -12.861 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.924 24.855 -11.261 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.267 25.934 -12.514 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.486 26.531 -10.852 1.00 0.00 H new ATOM 374 N THR A 25 30.330 25.621 -12.013 1.00 0.00 N ATOM 375 CA THR A 25 28.933 25.193 -11.877 1.00 0.00 C ATOM 376 C THR A 25 28.765 24.196 -13.055 1.00 0.00 C ATOM 377 O THR A 25 28.691 24.560 -14.236 1.00 0.00 O ATOM 378 CB THR A 25 27.925 26.361 -11.986 1.00 0.00 C ATOM 379 OG1 THR A 25 28.192 27.153 -13.137 1.00 0.00 O ATOM 380 CG2 THR A 25 27.777 27.289 -10.765 1.00 0.00 C ATOM 0 H THR A 25 30.600 25.799 -12.980 1.00 0.00 H new ATOM 0 HA THR A 25 28.729 24.763 -10.897 1.00 0.00 H new ATOM 0 HB THR A 25 26.969 25.842 -12.055 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.462 26.572 -13.878 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.039 28.061 -10.982 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.451 26.707 -9.903 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.737 27.757 -10.545 1.00 0.00 H new ATOM 388 N ILE A 26 28.668 22.931 -12.647 1.00 0.00 N ATOM 389 CA ILE A 26 28.609 21.718 -13.505 1.00 0.00 C ATOM 390 C ILE A 26 27.269 21.583 -14.319 1.00 0.00 C ATOM 391 O ILE A 26 26.270 22.234 -13.987 1.00 0.00 O ATOM 392 CB ILE A 26 29.001 20.518 -12.514 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.736 19.318 -13.223 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.847 19.956 -11.592 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.885 18.699 -12.391 1.00 0.00 C ATOM 0 H ILE A 26 28.625 22.697 -11.655 1.00 0.00 H new ATOM 0 HA ILE A 26 29.309 21.740 -14.340 1.00 0.00 H new ATOM 0 HB ILE A 26 29.699 21.026 -11.849 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.006 18.541 -13.448 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.137 19.664 -14.176 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.238 19.150 -10.970 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.469 20.755 -10.955 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.038 19.574 -12.214 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.338 17.880 -12.950 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.638 19.460 -12.188 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.489 18.320 -11.449 1.00 0.00 H new ATOM 407 N ARG A 27 27.283 20.704 -15.343 1.00 0.00 N ATOM 408 CA ARG A 27 26.069 20.232 -16.045 1.00 0.00 C ATOM 409 C ARG A 27 26.383 18.741 -16.235 1.00 0.00 C ATOM 410 O ARG A 27 27.260 18.331 -16.995 1.00 0.00 O ATOM 411 CB ARG A 27 25.793 20.966 -17.361 1.00 0.00 C ATOM 412 CG ARG A 27 24.546 20.596 -18.171 1.00 0.00 C ATOM 413 CD ARG A 27 24.302 21.454 -19.418 1.00 0.00 C ATOM 414 NE ARG A 27 23.077 20.987 -20.115 1.00 0.00 N ATOM 415 CZ ARG A 27 22.438 21.622 -21.130 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.798 22.788 -21.687 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.358 21.037 -21.615 1.00 0.00 N ATOM 0 H ARG A 27 28.144 20.298 -15.709 1.00 0.00 H new ATOM 0 HA ARG A 27 25.149 20.420 -15.491 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.736 22.031 -17.138 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.659 20.821 -18.006 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.627 19.553 -18.477 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.674 20.671 -17.521 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.194 22.501 -19.135 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.160 21.391 -20.088 1.00 0.00 H new ATOM 0 HE ARG A 27 22.677 20.103 -19.800 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.624 23.281 -21.349 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.246 23.181 -22.449 1.00 0.00 H new ATOM 0 HH21 ARG A 27 21.041 20.149 -21.226 1.00 0.00 H new ATOM 0 HH22 ARG A 27 20.841 21.473 -22.379 1.00 0.00 H new ATOM 431 N CYS A 28 25.567 17.981 -15.536 1.00 0.00 N ATOM 432 CA CYS A 28 25.515 16.507 -15.664 1.00 0.00 C ATOM 433 C CYS A 28 24.373 16.181 -16.651 1.00 0.00 C ATOM 434 O CYS A 28 23.210 16.510 -16.385 1.00 0.00 O ATOM 435 CB CYS A 28 25.316 15.852 -14.295 1.00 0.00 C ATOM 436 SG CYS A 28 25.582 14.087 -14.449 1.00 0.00 S ATOM 0 H CYS A 28 24.908 18.354 -14.852 1.00 0.00 H new ATOM 0 HA CYS A 28 26.453 16.106 -16.048 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.011 16.276 -13.570 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.310 16.050 -13.925 1.00 0.00 H new ATOM 441 N GLU A 29 24.747 15.586 -17.803 1.00 0.00 N ATOM 442 CA GLU A 29 23.854 15.416 -18.987 1.00 0.00 C ATOM 443 C GLU A 29 22.930 14.200 -18.783 1.00 0.00 C ATOM 444 O GLU A 29 23.433 13.086 -18.519 1.00 0.00 O ATOM 445 CB GLU A 29 24.667 15.249 -20.308 1.00 0.00 C ATOM 446 CG GLU A 29 25.327 16.520 -20.887 1.00 0.00 C ATOM 447 CD GLU A 29 26.127 16.224 -22.149 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.524 16.158 -23.242 1.00 0.00 O ATOM 449 OE2 GLU A 29 27.362 16.058 -22.053 1.00 0.00 O ATOM 450 OXT GLU A 29 21.696 14.367 -18.890 1.00 0.00 O ATOM 0 H GLU A 29 25.682 15.205 -17.947 1.00 0.00 H new ATOM 0 HA GLU A 29 23.253 16.321 -19.078 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.449 14.510 -20.134 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.001 14.837 -21.066 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.557 17.258 -21.111 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.983 16.961 -20.137 1.00 0.00 H new TER 457 GLU A 29