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 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= 0.0113 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= -0.056 USER MOD Single : A 19 THR OG1 : rot 37:sc= 0.0414 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 20.111 21.724 -17.142 1.00 0.00 N ATOM 2 CA SER A 1 20.921 21.353 -15.965 1.00 0.00 C ATOM 3 C SER A 1 22.287 22.068 -16.027 1.00 0.00 C ATOM 4 O SER A 1 22.959 22.019 -17.065 1.00 0.00 O ATOM 5 CB SER A 1 21.124 19.835 -15.939 1.00 0.00 C ATOM 6 OG SER A 1 19.876 19.167 -15.809 1.00 0.00 O ATOM 0 H1 SER A 1 19.191 21.240 -17.097 1.00 0.00 H new ATOM 0 H2 SER A 1 19.961 22.753 -17.150 1.00 0.00 H new ATOM 0 H3 SER A 1 20.609 21.440 -18.010 1.00 0.00 H new ATOM 0 HA SER A 1 20.402 21.659 -15.057 1.00 0.00 H new ATOM 0 HB2 SER A 1 21.622 19.513 -16.854 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.776 19.564 -15.109 1.00 0.00 H new ATOM 0 HG SER A 1 20.023 18.198 -15.796 1.00 0.00 H new ATOM 14 N LYS A 2 22.685 22.705 -14.902 1.00 0.00 N ATOM 15 CA LYS A 2 23.930 23.506 -14.795 1.00 0.00 C ATOM 16 C LYS A 2 25.113 22.564 -14.422 1.00 0.00 C ATOM 17 O LYS A 2 25.265 22.179 -13.257 1.00 0.00 O ATOM 18 CB LYS A 2 23.690 24.667 -13.778 1.00 0.00 C ATOM 19 CG LYS A 2 24.754 25.801 -13.661 1.00 0.00 C ATOM 20 CD LYS A 2 26.043 25.536 -12.820 1.00 0.00 C ATOM 21 CE LYS A 2 25.944 25.625 -11.278 1.00 0.00 C ATOM 22 NZ LYS A 2 25.886 27.009 -10.765 1.00 0.00 N ATOM 0 H LYS A 2 22.148 22.678 -14.035 1.00 0.00 H new ATOM 0 HA LYS A 2 24.200 23.971 -15.743 1.00 0.00 H new ATOM 0 HB2 LYS A 2 22.738 25.134 -14.030 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.575 24.221 -12.790 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.067 26.066 -14.671 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.259 26.676 -13.241 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.406 24.540 -13.073 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.804 26.245 -13.146 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.055 25.087 -10.948 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.804 25.120 -10.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.821 26.992 -9.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.745 27.521 -11.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.051 27.490 -11.157 1.00 0.00 H new ATOM 36 N TYR A 3 25.964 22.256 -15.427 1.00 0.00 N ATOM 37 CA TYR A 3 27.261 21.573 -15.247 1.00 0.00 C ATOM 38 C TYR A 3 28.302 22.643 -14.831 1.00 0.00 C ATOM 39 O TYR A 3 28.391 23.702 -15.468 1.00 0.00 O ATOM 40 CB TYR A 3 27.632 20.850 -16.578 1.00 0.00 C ATOM 41 CG TYR A 3 28.005 21.584 -17.912 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.499 22.829 -18.289 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.815 20.910 -18.823 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.789 23.373 -19.524 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.093 21.455 -20.061 1.00 0.00 C ATOM 46 CZ TYR A 3 28.585 22.686 -20.412 1.00 0.00 C ATOM 47 OH TYR A 3 28.867 23.222 -21.640 1.00 0.00 O ATOM 0 H TYR A 3 25.763 22.480 -16.402 1.00 0.00 H new ATOM 0 HA TYR A 3 27.226 20.812 -14.467 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.476 20.201 -16.344 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.788 20.202 -16.815 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.870 23.376 -17.603 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.231 19.949 -18.558 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.390 24.340 -19.794 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.713 20.912 -20.759 1.00 0.00 H new ATOM 0 HH TYR A 3 29.443 22.607 -22.141 1.00 0.00 H new ATOM 57 N GLU A 4 29.000 22.375 -13.715 1.00 0.00 N ATOM 58 CA GLU A 4 30.161 23.188 -13.276 1.00 0.00 C ATOM 59 C GLU A 4 31.297 22.194 -13.586 1.00 0.00 C ATOM 60 O GLU A 4 31.536 21.271 -12.793 1.00 0.00 O ATOM 61 CB GLU A 4 30.025 23.646 -11.799 1.00 0.00 C ATOM 62 CG GLU A 4 31.302 24.288 -11.222 1.00 0.00 C ATOM 63 CD GLU A 4 31.101 24.856 -9.825 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.713 26.038 -9.706 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.331 24.123 -8.839 1.00 0.00 O ATOM 0 H GLU A 4 28.783 21.597 -13.092 1.00 0.00 H new ATOM 0 HA GLU A 4 30.304 24.152 -13.764 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.206 24.361 -11.725 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.754 22.786 -11.186 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.097 23.542 -11.195 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.635 25.084 -11.888 1.00 0.00 H new ATOM 72 N TYR A 5 31.934 22.407 -14.756 1.00 0.00 N ATOM 73 CA TYR A 5 32.820 21.393 -15.347 1.00 0.00 C ATOM 74 C TYR A 5 34.213 22.002 -15.611 1.00 0.00 C ATOM 75 O TYR A 5 34.410 22.665 -16.634 1.00 0.00 O ATOM 76 CB TYR A 5 32.053 20.713 -16.541 1.00 0.00 C ATOM 77 CG TYR A 5 32.349 20.947 -18.048 1.00 0.00 C ATOM 78 CD1 TYR A 5 32.201 22.195 -18.637 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.582 19.851 -18.874 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.282 22.334 -20.013 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.631 19.989 -20.247 1.00 0.00 C ATOM 82 CZ TYR A 5 32.489 21.234 -20.816 1.00 0.00 C ATOM 83 OH TYR A 5 32.546 21.378 -22.177 1.00 0.00 O ATOM 0 H TYR A 5 31.850 23.264 -15.303 1.00 0.00 H new ATOM 0 HA TYR A 5 33.057 20.566 -14.678 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.147 19.639 -16.382 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.002 20.965 -16.401 1.00 0.00 H new ATOM 0 HD1 TYR A 5 32.022 23.063 -18.019 1.00 0.00 H new ATOM 0 HD2 TYR A 5 32.727 18.876 -18.433 1.00 0.00 H new ATOM 0 HE1 TYR A 5 32.182 23.312 -20.460 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.780 19.122 -20.873 1.00 0.00 H new ATOM 0 HH TYR A 5 32.699 20.504 -22.592 1.00 0.00 H new ATOM 93 N THR A 6 35.160 21.729 -14.679 1.00 0.00 N ATOM 94 CA THR A 6 36.606 22.019 -14.834 1.00 0.00 C ATOM 95 C THR A 6 37.251 20.871 -15.638 1.00 0.00 C ATOM 96 O THR A 6 37.110 19.696 -15.274 1.00 0.00 O ATOM 97 CB THR A 6 37.349 22.111 -13.458 1.00 0.00 C ATOM 98 OG1 THR A 6 36.818 21.199 -12.503 1.00 0.00 O ATOM 99 CG2 THR A 6 37.387 23.501 -12.837 1.00 0.00 C ATOM 0 H THR A 6 34.936 21.294 -13.784 1.00 0.00 H new ATOM 0 HA THR A 6 36.696 22.981 -15.338 1.00 0.00 H new ATOM 0 HB THR A 6 38.376 21.845 -13.708 1.00 0.00 H new ATOM 0 HG1 THR A 6 37.309 21.286 -11.659 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.922 23.461 -11.888 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.897 24.188 -13.513 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.369 23.851 -12.665 1.00 0.00 H new ATOM 107 N ILE A 7 38.004 21.261 -16.687 1.00 0.00 N ATOM 108 CA ILE A 7 38.772 20.314 -17.541 1.00 0.00 C ATOM 109 C ILE A 7 40.222 20.407 -16.941 1.00 0.00 C ATOM 110 O ILE A 7 40.823 21.460 -17.197 1.00 0.00 O ATOM 111 CB ILE A 7 38.665 20.478 -19.109 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.279 20.917 -19.687 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.202 19.222 -19.867 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.974 20.179 -19.349 1.00 0.00 C ATOM 0 H ILE A 7 38.101 22.236 -16.970 1.00 0.00 H new ATOM 0 HA ILE A 7 38.347 19.311 -17.495 1.00 0.00 H new ATOM 0 HB ILE A 7 39.313 21.334 -19.297 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.134 21.957 -19.395 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.374 20.901 -20.773 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.109 19.378 -20.942 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.250 19.064 -19.612 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.622 18.346 -19.576 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.141 20.659 -19.862 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.049 19.141 -19.672 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.805 20.213 -18.273 1.00 0.00 H new HETATM 126 N DPR A 8 40.780 19.465 -16.096 1.00 0.00 N HETATM 127 CA DPR A 8 42.053 19.705 -15.371 1.00 0.00 C HETATM 128 CB DPR A 8 42.549 18.273 -15.117 1.00 0.00 C HETATM 129 CG DPR A 8 41.305 17.383 -15.013 1.00 0.00 C HETATM 130 CD DPR A 8 40.274 18.079 -15.899 1.00 0.00 C HETATM 131 C DPR A 8 41.812 20.600 -14.112 1.00 0.00 C HETATM 132 O DPR A 8 41.503 20.116 -13.016 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.509 16.370 -15.360 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.957 17.303 -13.983 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.292 18.085 -15.426 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.166 17.563 -16.853 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.196 17.939 -15.928 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.136 18.225 -14.200 1.00 0.00 H new HETATM 0 HA DPR A 8 42.812 20.279 -15.902 1.00 0.00 H new ATOM 140 N SER A 9 41.915 21.925 -14.351 1.00 0.00 N ATOM 141 CA SER A 9 41.498 22.998 -13.397 1.00 0.00 C ATOM 142 C SER A 9 40.711 24.178 -14.066 1.00 0.00 C ATOM 143 O SER A 9 40.360 25.138 -13.365 1.00 0.00 O ATOM 144 CB SER A 9 42.756 23.529 -12.678 1.00 0.00 C ATOM 145 OG SER A 9 43.645 24.137 -13.606 1.00 0.00 O ATOM 0 H SER A 9 42.295 22.294 -15.223 1.00 0.00 H new ATOM 0 HA SER A 9 40.799 22.551 -12.690 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.467 24.253 -11.916 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.261 22.710 -12.165 1.00 0.00 H new ATOM 0 HG SER A 9 44.436 24.469 -13.132 1.00 0.00 H new ATOM 151 N TYR A 10 40.423 24.104 -15.390 1.00 0.00 N ATOM 152 CA TYR A 10 39.912 25.234 -16.195 1.00 0.00 C ATOM 153 C TYR A 10 38.365 25.155 -16.238 1.00 0.00 C ATOM 154 O TYR A 10 37.814 24.311 -16.957 1.00 0.00 O ATOM 155 CB TYR A 10 40.554 25.170 -17.619 1.00 0.00 C ATOM 156 CG TYR A 10 40.478 26.509 -18.382 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.337 26.845 -19.104 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.515 27.431 -18.277 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.218 28.101 -19.667 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.393 28.677 -18.859 1.00 0.00 C ATOM 161 CZ TYR A 10 40.247 29.013 -19.550 1.00 0.00 C ATOM 162 OH TYR A 10 40.120 30.261 -20.100 1.00 0.00 O ATOM 0 H TYR A 10 40.542 23.247 -15.931 1.00 0.00 H new ATOM 0 HA TYR A 10 40.183 26.193 -15.754 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.598 24.871 -17.526 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.052 24.398 -18.202 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.543 26.123 -19.224 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.416 27.172 -17.740 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.318 28.370 -20.200 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.198 29.392 -18.773 1.00 0.00 H new ATOM 0 HH TYR A 10 40.933 30.779 -19.926 1.00 0.00 H new ATOM 172 N THR A 11 37.681 26.033 -15.464 1.00 0.00 N ATOM 173 CA THR A 11 36.210 25.948 -15.223 1.00 0.00 C ATOM 174 C THR A 11 35.433 26.578 -16.424 1.00 0.00 C ATOM 175 O THR A 11 35.820 27.638 -16.930 1.00 0.00 O ATOM 176 CB THR A 11 35.817 26.642 -13.864 1.00 0.00 C ATOM 177 OG1 THR A 11 36.816 26.477 -12.862 1.00 0.00 O ATOM 178 CG2 THR A 11 34.493 26.165 -13.234 1.00 0.00 C ATOM 0 H THR A 11 38.126 26.818 -14.989 1.00 0.00 H new ATOM 0 HA THR A 11 35.931 24.897 -15.144 1.00 0.00 H new ATOM 0 HB THR A 11 35.706 27.684 -14.164 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.530 26.925 -12.038 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.317 26.705 -12.304 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.672 26.356 -13.925 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.553 25.096 -13.027 1.00 0.00 H new ATOM 186 N PHE A 12 34.315 25.923 -16.788 1.00 0.00 N ATOM 187 CA PHE A 12 33.311 26.464 -17.743 1.00 0.00 C ATOM 188 C PHE A 12 31.925 26.177 -17.104 1.00 0.00 C ATOM 189 O PHE A 12 31.675 25.038 -16.684 1.00 0.00 O ATOM 190 CB PHE A 12 33.343 25.827 -19.157 1.00 0.00 C ATOM 191 CG PHE A 12 34.688 25.647 -19.904 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.357 26.731 -20.462 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.212 24.370 -20.084 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.517 26.537 -21.189 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.352 24.189 -20.835 1.00 0.00 C ATOM 196 CZ PHE A 12 37.017 25.264 -21.363 1.00 0.00 C ATOM 0 H PHE A 12 34.075 24.998 -16.430 1.00 0.00 H new ATOM 0 HA PHE A 12 33.528 27.521 -17.899 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.884 24.842 -19.077 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.697 26.429 -19.796 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.968 27.730 -20.327 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.723 23.519 -19.633 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.031 27.383 -21.621 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.725 23.191 -21.009 1.00 0.00 H new ATOM 0 HZ PHE A 12 37.933 25.114 -21.915 1.00 0.00 H new ATOM 206 N ARG A 13 31.032 27.179 -17.073 1.00 0.00 N ATOM 207 CA ARG A 13 29.726 27.077 -16.349 1.00 0.00 C ATOM 208 C ARG A 13 28.625 27.479 -17.364 1.00 0.00 C ATOM 209 O ARG A 13 28.654 28.609 -17.871 1.00 0.00 O ATOM 210 CB ARG A 13 29.650 27.956 -15.071 1.00 0.00 C ATOM 211 CG ARG A 13 30.684 27.672 -13.950 1.00 0.00 C ATOM 212 CD ARG A 13 30.479 28.509 -12.681 1.00 0.00 C ATOM 213 NE ARG A 13 31.519 28.171 -11.676 1.00 0.00 N ATOM 214 CZ ARG A 13 31.808 28.874 -10.550 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.206 30.001 -10.143 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.774 28.403 -9.783 1.00 0.00 N ATOM 0 H ARG A 13 31.178 28.075 -17.537 1.00 0.00 H new ATOM 0 HA ARG A 13 29.596 26.056 -15.989 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.756 28.998 -15.372 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.652 27.847 -14.645 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.637 26.615 -13.687 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.685 27.860 -14.338 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.528 29.570 -12.924 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.488 28.322 -12.268 1.00 0.00 H new ATOM 0 HE ARG A 13 32.070 27.330 -11.848 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.454 30.407 -10.699 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.500 30.452 -9.277 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.264 27.549 -10.047 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.030 28.894 -8.926 1.00 0.00 H new ATOM 230 N GLY A 14 27.684 26.551 -17.651 1.00 0.00 N ATOM 231 CA GLY A 14 26.579 26.783 -18.618 1.00 0.00 C ATOM 232 C GLY A 14 25.319 25.860 -18.418 1.00 0.00 C ATOM 233 O GLY A 14 25.297 25.237 -17.351 1.00 0.00 O ATOM 0 H GLY A 14 27.666 25.625 -17.224 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.264 27.824 -18.545 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.962 26.636 -19.628 1.00 0.00 H new ATOM 237 N PRO A 15 24.252 25.710 -19.300 1.00 0.00 N ATOM 238 CA PRO A 15 22.994 24.951 -18.952 1.00 0.00 C ATOM 239 C PRO A 15 22.754 23.593 -19.715 1.00 0.00 C ATOM 240 O PRO A 15 21.669 23.313 -20.246 1.00 0.00 O ATOM 241 CB PRO A 15 22.001 26.074 -19.311 1.00 0.00 C ATOM 242 CG PRO A 15 22.623 26.932 -20.431 1.00 0.00 C ATOM 243 CD PRO A 15 24.050 26.411 -20.598 1.00 0.00 C ATOM 0 HA PRO A 15 22.955 24.555 -17.937 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.052 25.651 -19.640 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.790 26.688 -18.436 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.059 26.836 -21.359 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.620 27.989 -20.164 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.146 25.737 -21.449 1.00 0.00 H new ATOM 0 HD3 PRO A 15 24.768 27.217 -20.747 1.00 0.00 H new ATOM 251 N GLY A 16 23.833 22.806 -19.744 1.00 0.00 N ATOM 252 CA GLY A 16 23.966 21.669 -20.665 1.00 0.00 C ATOM 253 C GLY A 16 24.968 20.633 -20.155 1.00 0.00 C ATOM 254 O GLY A 16 26.161 20.947 -20.148 1.00 0.00 O ATOM 0 H GLY A 16 24.638 22.937 -19.132 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.993 21.196 -20.800 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.284 22.030 -21.643 1.00 0.00 H new ATOM 258 N CYS A 17 24.485 19.438 -19.753 1.00 0.00 N ATOM 259 CA CYS A 17 25.349 18.341 -19.247 1.00 0.00 C ATOM 260 C CYS A 17 25.715 17.365 -20.440 1.00 0.00 C ATOM 261 O CYS A 17 24.813 16.589 -20.792 1.00 0.00 O ATOM 262 CB CYS A 17 24.661 17.612 -18.078 1.00 0.00 C ATOM 263 SG CYS A 17 24.321 18.703 -16.689 1.00 0.00 S ATOM 0 H CYS A 17 23.492 19.204 -19.768 1.00 0.00 H new ATOM 0 HA CYS A 17 26.280 18.751 -18.856 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.727 17.173 -18.428 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.294 16.790 -17.744 1.00 0.00 H new ATOM 268 N PRO A 18 26.943 17.304 -21.085 1.00 0.00 N ATOM 269 CA PRO A 18 27.280 16.249 -22.086 1.00 0.00 C ATOM 270 C PRO A 18 27.768 14.910 -21.431 1.00 0.00 C ATOM 271 O PRO A 18 28.128 14.898 -20.246 1.00 0.00 O ATOM 272 CB PRO A 18 28.328 16.994 -22.943 1.00 0.00 C ATOM 273 CG PRO A 18 29.086 17.942 -22.015 1.00 0.00 C ATOM 274 CD PRO A 18 28.047 18.296 -20.958 1.00 0.00 C ATOM 0 HA PRO A 18 26.439 15.880 -22.673 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.013 16.287 -23.412 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.843 17.549 -23.746 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.961 17.462 -21.576 1.00 0.00 H new ATOM 0 HG3 PRO A 18 29.440 18.827 -22.544 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.484 18.261 -19.960 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.674 19.309 -21.107 1.00 0.00 H new ATOM 282 N THR A 19 27.830 13.809 -22.226 1.00 0.00 N ATOM 283 CA THR A 19 28.484 12.526 -21.833 1.00 0.00 C ATOM 284 C THR A 19 30.015 12.683 -22.061 1.00 0.00 C ATOM 285 O THR A 19 30.446 13.083 -23.149 1.00 0.00 O ATOM 286 CB THR A 19 27.950 11.317 -22.646 1.00 0.00 C ATOM 287 OG1 THR A 19 27.907 11.613 -24.037 1.00 0.00 O ATOM 288 CG2 THR A 19 26.588 10.759 -22.202 1.00 0.00 C ATOM 0 H THR A 19 27.427 13.784 -23.162 1.00 0.00 H new ATOM 0 HA THR A 19 28.258 12.323 -20.786 1.00 0.00 H new ATOM 0 HB THR A 19 28.673 10.528 -22.438 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.681 12.163 -24.278 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.314 9.918 -22.839 1.00 0.00 H new ATOM 0 HG22 THR A 19 26.652 10.424 -21.167 1.00 0.00 H new ATOM 0 HG23 THR A 19 25.831 11.539 -22.285 1.00 0.00 H new ATOM 296 N LEU A 20 30.788 12.376 -21.001 1.00 0.00 N ATOM 297 CA LEU A 20 32.244 12.711 -20.912 1.00 0.00 C ATOM 298 C LEU A 20 33.054 11.538 -20.296 1.00 0.00 C ATOM 299 O LEU A 20 32.587 10.879 -19.359 1.00 0.00 O ATOM 300 CB LEU A 20 32.455 14.024 -20.068 1.00 0.00 C ATOM 301 CG LEU A 20 32.058 15.407 -20.708 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.927 16.487 -19.623 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.993 15.923 -21.839 1.00 0.00 C ATOM 0 H LEU A 20 30.432 11.890 -20.178 1.00 0.00 H new ATOM 0 HA LEU A 20 32.612 12.880 -21.924 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.892 13.915 -19.141 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.509 14.076 -19.796 1.00 0.00 H new ATOM 0 HG LEU A 20 31.100 15.212 -21.189 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.652 17.435 -20.085 1.00 0.00 H new ATOM 0 HD12 LEU A 20 31.157 16.194 -18.909 1.00 0.00 H new ATOM 0 HD13 LEU A 20 32.879 16.599 -19.104 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.625 16.881 -22.206 1.00 0.00 H new ATOM 0 HD22 LEU A 20 34.003 16.048 -21.448 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.007 15.202 -22.657 1.00 0.00 H new ATOM 315 N LYS A 21 34.294 11.346 -20.807 1.00 0.00 N ATOM 316 CA LYS A 21 35.257 10.311 -20.366 1.00 0.00 C ATOM 317 C LYS A 21 35.825 10.474 -18.883 1.00 0.00 C ATOM 318 O LYS A 21 35.521 11.543 -18.334 1.00 0.00 O ATOM 319 CB LYS A 21 36.315 10.151 -21.494 1.00 0.00 C ATOM 320 CG LYS A 21 37.390 11.262 -21.746 1.00 0.00 C ATOM 321 CD LYS A 21 37.805 11.364 -23.219 1.00 0.00 C ATOM 322 CE LYS A 21 38.909 12.390 -23.496 1.00 0.00 C ATOM 323 NZ LYS A 21 39.215 12.416 -24.935 1.00 0.00 N ATOM 0 H LYS A 21 34.662 11.926 -21.561 1.00 0.00 H new ATOM 0 HA LYS A 21 34.733 9.364 -20.238 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.853 9.223 -21.300 1.00 0.00 H new ATOM 0 HB3 LYS A 21 35.770 10.015 -22.428 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.996 12.224 -21.417 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.271 11.053 -21.139 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.143 10.384 -23.557 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.929 11.622 -23.814 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.591 13.378 -23.164 1.00 0.00 H new ATOM 0 HE3 LYS A 21 39.805 12.136 -22.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.964 13.113 -25.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 39.536 11.475 -25.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.361 12.678 -25.467 1.00 0.00 H new ATOM 337 N PRO A 22 36.604 9.562 -18.172 1.00 0.00 N ATOM 338 CA PRO A 22 36.971 9.764 -16.743 1.00 0.00 C ATOM 339 C PRO A 22 38.137 10.780 -16.554 1.00 0.00 C ATOM 340 O PRO A 22 39.051 10.842 -17.385 1.00 0.00 O ATOM 341 CB PRO A 22 37.283 8.339 -16.259 1.00 0.00 C ATOM 342 CG PRO A 22 37.758 7.547 -17.475 1.00 0.00 C ATOM 343 CD PRO A 22 37.079 8.235 -18.655 1.00 0.00 C ATOM 0 HA PRO A 22 36.178 10.226 -16.154 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.051 8.354 -15.485 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.398 7.878 -15.821 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.844 7.574 -17.569 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.470 6.498 -17.405 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.776 8.354 -19.485 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.245 7.637 -19.022 1.00 0.00 H new HETATM 351 N DAL A 23 38.060 11.545 -15.450 1.00 0.00 N HETATM 352 CA DAL A 23 39.006 12.654 -15.129 1.00 0.00 C HETATM 353 CB DAL A 23 39.380 12.487 -13.650 1.00 0.00 C HETATM 354 C DAL A 23 38.523 14.118 -15.366 1.00 0.00 C HETATM 355 O DAL A 23 39.388 15.002 -15.361 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.480 12.551 -13.038 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.852 11.516 -13.501 1.00 0.00 H new HETATM 0 HB1 DAL A 23 40.074 13.276 -13.359 1.00 0.00 H new HETATM 0 HA DAL A 23 39.832 12.552 -15.833 1.00 0.00 H new HETATM 0 H DAL A 23 37.797 10.874 -14.728 1.00 0.00 H new ATOM 361 N ILE A 24 37.207 14.391 -15.532 1.00 0.00 N ATOM 362 CA ILE A 24 36.621 15.766 -15.545 1.00 0.00 C ATOM 363 C ILE A 24 35.681 15.702 -14.302 1.00 0.00 C ATOM 364 O ILE A 24 34.762 14.869 -14.274 1.00 0.00 O ATOM 365 CB ILE A 24 35.863 16.136 -16.877 1.00 0.00 C ATOM 366 CG1 ILE A 24 36.763 16.088 -18.180 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.128 17.534 -16.804 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.021 15.853 -19.501 1.00 0.00 C ATOM 0 H ILE A 24 36.509 13.659 -15.663 1.00 0.00 H new ATOM 0 HA ILE A 24 37.372 16.555 -15.502 1.00 0.00 H new ATOM 0 HB ILE A 24 35.118 15.346 -16.965 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.309 17.028 -18.255 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.504 15.298 -18.057 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.625 17.731 -17.751 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.393 17.517 -16.000 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.859 18.320 -16.611 1.00 0.00 H new ATOM 0 HD11 ILE A 24 36.737 15.839 -20.323 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.498 14.898 -19.460 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.300 16.655 -19.661 1.00 0.00 H new ATOM 380 N THR A 25 35.827 16.670 -13.380 1.00 0.00 N ATOM 381 CA THR A 25 34.848 16.872 -12.250 1.00 0.00 C ATOM 382 C THR A 25 33.600 17.735 -12.631 1.00 0.00 C ATOM 383 O THR A 25 33.321 18.839 -12.149 1.00 0.00 O ATOM 384 CB THR A 25 35.575 17.270 -10.964 1.00 0.00 C ATOM 385 OG1 THR A 25 34.688 17.102 -9.868 1.00 0.00 O ATOM 386 CG2 THR A 25 36.185 18.678 -10.869 1.00 0.00 C ATOM 0 H THR A 25 36.603 17.332 -13.378 1.00 0.00 H new ATOM 0 HA THR A 25 34.385 15.909 -12.034 1.00 0.00 H new ATOM 0 HB THR A 25 36.441 16.608 -10.956 1.00 0.00 H new ATOM 0 HG1 THR A 25 35.143 17.353 -9.037 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.663 18.803 -9.897 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.926 18.807 -11.658 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.399 19.424 -10.985 1.00 0.00 H new ATOM 394 N VAL A 26 32.859 17.049 -13.483 1.00 0.00 N ATOM 395 CA VAL A 26 31.593 17.484 -14.133 1.00 0.00 C ATOM 396 C VAL A 26 30.451 17.153 -13.123 1.00 0.00 C ATOM 397 O VAL A 26 30.233 15.978 -12.807 1.00 0.00 O ATOM 398 CB VAL A 26 31.439 16.919 -15.605 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.435 15.387 -15.857 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.288 17.595 -16.424 1.00 0.00 C ATOM 0 H VAL A 26 33.126 16.108 -13.772 1.00 0.00 H new ATOM 0 HA VAL A 26 31.566 18.556 -14.326 1.00 0.00 H new ATOM 0 HB VAL A 26 32.417 17.222 -15.978 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.320 15.194 -16.924 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.375 14.959 -15.510 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.607 14.931 -15.314 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.244 17.156 -17.421 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.337 17.435 -15.915 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.480 18.665 -16.507 1.00 0.00 H new ATOM 410 N ARG A 27 29.812 18.222 -12.616 1.00 0.00 N ATOM 411 CA ARG A 27 28.849 18.158 -11.490 1.00 0.00 C ATOM 412 C ARG A 27 27.544 18.783 -12.061 1.00 0.00 C ATOM 413 O ARG A 27 27.353 20.005 -12.024 1.00 0.00 O ATOM 414 CB ARG A 27 29.510 18.881 -10.277 1.00 0.00 C ATOM 415 CG ARG A 27 28.765 18.763 -8.926 1.00 0.00 C ATOM 416 CD ARG A 27 29.468 19.481 -7.762 1.00 0.00 C ATOM 417 NE ARG A 27 28.683 19.314 -6.508 1.00 0.00 N ATOM 418 CZ ARG A 27 27.871 20.237 -5.927 1.00 0.00 C ATOM 419 NH1 ARG A 27 27.631 21.475 -6.383 1.00 0.00 N ATOM 420 NH2 ARG A 27 27.264 19.882 -4.810 1.00 0.00 N ATOM 0 H ARG A 27 29.947 19.167 -12.976 1.00 0.00 H new ATOM 0 HA ARG A 27 28.594 17.169 -11.111 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.517 18.485 -10.149 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.612 19.938 -10.522 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.761 19.172 -9.039 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.653 17.708 -8.675 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.471 19.077 -7.628 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.579 20.541 -7.992 1.00 0.00 H new ATOM 0 HE ARG A 27 28.763 18.414 -6.036 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.077 21.798 -7.242 1.00 0.00 H new ATOM 0 HH12 ARG A 27 27.002 22.094 -5.871 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.415 18.951 -4.421 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.644 20.539 -4.335 1.00 0.00 H new ATOM 434 N CYS A 28 26.671 17.896 -12.590 1.00 0.00 N ATOM 435 CA CYS A 28 25.426 18.274 -13.308 1.00 0.00 C ATOM 436 C CYS A 28 24.321 18.760 -12.334 1.00 0.00 C ATOM 437 O CYS A 28 24.095 18.151 -11.283 1.00 0.00 O ATOM 438 CB CYS A 28 24.920 17.070 -14.115 1.00 0.00 C ATOM 439 SG CYS A 28 23.576 17.595 -15.200 1.00 0.00 S ATOM 0 H CYS A 28 26.810 16.887 -12.531 1.00 0.00 H new ATOM 0 HA CYS A 28 25.659 19.103 -13.977 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.733 16.646 -14.704 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.573 16.287 -13.441 1.00 0.00 H new ATOM 444 N GLU A 29 23.669 19.891 -12.704 1.00 0.00 N ATOM 445 CA GLU A 29 22.723 20.704 -11.874 1.00 0.00 C ATOM 446 C GLU A 29 23.314 21.122 -10.504 1.00 0.00 C ATOM 447 O GLU A 29 23.426 22.340 -10.243 1.00 0.00 O ATOM 448 CB GLU A 29 21.294 20.068 -11.773 1.00 0.00 C ATOM 449 CG GLU A 29 20.094 20.958 -11.358 1.00 0.00 C ATOM 450 CD GLU A 29 19.594 21.910 -12.442 1.00 0.00 C ATOM 451 OE1 GLU A 29 20.142 23.027 -12.561 1.00 0.00 O ATOM 452 OE2 GLU A 29 18.652 21.544 -13.177 1.00 0.00 O ATOM 453 OXT GLU A 29 23.663 20.230 -9.701 1.00 0.00 O ATOM 0 H GLU A 29 23.790 20.287 -13.636 1.00 0.00 H new ATOM 0 HA GLU A 29 22.584 21.639 -12.417 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.059 19.634 -12.745 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.352 19.244 -11.062 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.270 20.313 -11.054 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.380 21.544 -10.484 1.00 0.00 H new TER 460 GLU A 29