USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 GLY N :NH3+ -112:sc= 0.188 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -47:sc= 0.409 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -21:sc= 0.0898 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.584 -10.599 11.350 1.00 0.00 N ATOM 2 CA GLY A 1 13.543 -10.527 10.260 1.00 0.00 C ATOM 3 C GLY A 1 13.209 -9.370 9.352 1.00 0.00 C ATOM 4 O GLY A 1 12.119 -8.830 9.458 1.00 0.00 O ATOM 0 H1 GLY A 1 13.058 -10.364 12.245 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.813 -9.923 11.179 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.194 -11.562 11.407 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.550 -10.407 10.659 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.533 -11.458 9.694 1.00 0.00 H new ATOM 8 N ILE A 2 14.134 -8.989 8.442 1.00 0.00 N ATOM 9 CA ILE A 2 13.840 -7.902 7.509 1.00 0.00 C ATOM 10 C ILE A 2 12.942 -8.473 6.437 1.00 0.00 C ATOM 11 O ILE A 2 11.902 -7.893 6.172 1.00 0.00 O ATOM 12 CB ILE A 2 15.126 -7.265 6.896 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.009 -6.660 8.032 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.744 -6.194 5.832 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.387 -6.133 7.546 1.00 0.00 C ATOM 0 H ILE A 2 15.058 -9.408 8.342 1.00 0.00 H new ATOM 0 HA ILE A 2 13.348 -7.087 8.040 1.00 0.00 H new ATOM 0 HB ILE A 2 15.708 -8.036 6.391 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.465 -5.843 8.505 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.171 -7.420 8.797 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.651 -5.758 5.413 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.165 -6.662 5.036 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.148 -5.411 6.301 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.941 -5.729 8.393 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.953 -6.951 7.100 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.236 -5.349 6.804 1.00 0.00 H new ATOM 27 N LEU A 3 13.323 -9.609 5.805 1.00 0.00 N ATOM 28 CA LEU A 3 12.484 -10.162 4.744 1.00 0.00 C ATOM 29 C LEU A 3 11.087 -10.416 5.258 1.00 0.00 C ATOM 30 O LEU A 3 10.153 -10.188 4.506 1.00 0.00 O ATOM 31 CB LEU A 3 13.115 -11.407 4.050 1.00 0.00 C ATOM 32 CG LEU A 3 13.204 -12.697 4.925 1.00 0.00 C ATOM 33 CD1 LEU A 3 11.910 -13.559 4.838 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.412 -13.571 4.479 1.00 0.00 C ATOM 0 H LEU A 3 14.173 -10.134 6.008 1.00 0.00 H new ATOM 0 HA LEU A 3 12.416 -9.414 3.954 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.534 -11.635 3.157 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.120 -11.145 3.718 1.00 0.00 H new ATOM 0 HG LEU A 3 13.332 -12.367 5.956 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.020 -14.445 5.463 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.059 -12.973 5.185 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.744 -13.863 3.804 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.461 -14.467 5.098 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.288 -13.858 3.435 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.334 -13.001 4.591 1.00 0.00 H new ATOM 46 N SER A 4 10.906 -10.872 6.521 1.00 0.00 N ATOM 47 CA SER A 4 9.549 -11.106 7.013 1.00 0.00 C ATOM 48 C SER A 4 8.770 -9.812 6.977 1.00 0.00 C ATOM 49 O SER A 4 7.607 -9.831 6.606 1.00 0.00 O ATOM 50 CB SER A 4 9.493 -11.687 8.453 1.00 0.00 C ATOM 51 OG SER A 4 9.850 -10.719 9.451 1.00 0.00 O ATOM 0 H SER A 4 11.654 -11.075 7.184 1.00 0.00 H new ATOM 0 HA SER A 4 9.111 -11.855 6.353 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.487 -12.056 8.653 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.166 -12.541 8.523 1.00 0.00 H new ATOM 0 HG SER A 4 10.666 -10.252 9.176 1.00 0.00 H new ATOM 57 N SER A 5 9.401 -8.676 7.358 1.00 0.00 N ATOM 58 CA SER A 5 8.687 -7.403 7.337 1.00 0.00 C ATOM 59 C SER A 5 8.386 -7.022 5.906 1.00 0.00 C ATOM 60 O SER A 5 7.253 -6.664 5.625 1.00 0.00 O ATOM 61 CB SER A 5 9.491 -6.258 8.013 1.00 0.00 C ATOM 62 OG SER A 5 9.667 -6.494 9.421 1.00 0.00 O ATOM 0 H SER A 5 10.370 -8.625 7.672 1.00 0.00 H new ATOM 0 HA SER A 5 7.766 -7.536 7.905 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.466 -6.166 7.534 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.972 -5.311 7.864 1.00 0.00 H new ATOM 0 HG SER A 5 10.178 -5.756 9.815 1.00 0.00 H new ATOM 68 N PHE A 6 9.379 -7.087 4.989 1.00 0.00 N ATOM 69 CA PHE A 6 9.117 -6.687 3.607 1.00 0.00 C ATOM 70 C PHE A 6 8.041 -7.574 3.028 1.00 0.00 C ATOM 71 O PHE A 6 6.991 -7.058 2.683 1.00 0.00 O ATOM 72 CB PHE A 6 10.367 -6.681 2.677 1.00 0.00 C ATOM 73 CG PHE A 6 10.972 -5.269 2.602 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.518 -4.683 3.750 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.970 -4.551 1.400 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.005 -3.373 3.709 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.458 -3.241 1.357 1.00 0.00 C ATOM 78 CZ PHE A 6 11.967 -2.648 2.515 1.00 0.00 C ATOM 0 H PHE A 6 10.330 -7.401 5.179 1.00 0.00 H new ATOM 0 HA PHE A 6 8.791 -5.648 3.650 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.111 -7.383 3.053 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.087 -7.017 1.679 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.563 -5.245 4.671 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.589 -5.012 0.500 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.411 -2.921 4.602 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.441 -2.688 0.429 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.330 -1.631 2.487 1.00 0.00 H new ATOM 88 N LYS A 7 8.250 -8.902 2.896 1.00 0.00 N ATOM 89 CA LYS A 7 7.200 -9.716 2.284 1.00 0.00 C ATOM 90 C LYS A 7 5.901 -9.495 3.025 1.00 0.00 C ATOM 91 O LYS A 7 4.863 -9.487 2.387 1.00 0.00 O ATOM 92 CB LYS A 7 7.573 -11.220 2.134 1.00 0.00 C ATOM 93 CG LYS A 7 7.571 -12.033 3.461 1.00 0.00 C ATOM 94 CD LYS A 7 6.184 -12.645 3.811 1.00 0.00 C ATOM 95 CE LYS A 7 6.163 -13.336 5.205 1.00 0.00 C ATOM 96 NZ LYS A 7 7.072 -14.502 5.299 1.00 0.00 N ATOM 0 H LYS A 7 9.089 -9.403 3.189 1.00 0.00 H new ATOM 0 HA LYS A 7 7.076 -9.382 1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.873 -11.685 1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.563 -11.290 1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.305 -12.835 3.388 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.889 -11.383 4.276 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.429 -11.859 3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.909 -13.372 3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.439 -12.607 5.967 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.146 -13.659 5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.010 -14.915 6.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.796 -15.215 4.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.049 -14.196 5.118 1.00 0.00 H new ATOM 110 N GLY A 8 5.912 -9.295 4.362 1.00 0.00 N ATOM 111 CA GLY A 8 4.654 -9.051 5.063 1.00 0.00 C ATOM 112 C GLY A 8 3.970 -7.802 4.556 1.00 0.00 C ATOM 113 O GLY A 8 2.764 -7.830 4.369 1.00 0.00 O ATOM 0 H GLY A 8 6.747 -9.299 4.948 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.992 -9.907 4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.845 -8.954 6.132 1.00 0.00 H new ATOM 117 N VAL A 9 4.728 -6.698 4.353 1.00 0.00 N ATOM 118 CA VAL A 9 4.128 -5.415 3.974 1.00 0.00 C ATOM 119 C VAL A 9 4.352 -5.136 2.502 1.00 0.00 C ATOM 120 O VAL A 9 3.388 -4.974 1.769 1.00 0.00 O ATOM 121 CB VAL A 9 4.720 -4.283 4.870 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.162 -2.890 4.466 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.427 -4.569 6.370 1.00 0.00 C ATOM 0 H VAL A 9 5.744 -6.678 4.446 1.00 0.00 H new ATOM 0 HA VAL A 9 3.051 -5.455 4.134 1.00 0.00 H new ATOM 0 HB VAL A 9 5.799 -4.268 4.718 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.595 -2.124 5.110 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.422 -2.681 3.428 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.078 -2.887 4.576 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.847 -3.770 6.981 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.350 -4.619 6.527 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.879 -5.519 6.654 1.00 0.00 H new ATOM 133 N ALA A 10 5.624 -5.057 2.052 1.00 0.00 N ATOM 134 CA ALA A 10 5.915 -4.669 0.675 1.00 0.00 C ATOM 135 C ALA A 10 5.230 -5.531 -0.365 1.00 0.00 C ATOM 136 O ALA A 10 4.985 -5.017 -1.445 1.00 0.00 O ATOM 137 CB ALA A 10 7.441 -4.710 0.390 1.00 0.00 C ATOM 0 H ALA A 10 6.447 -5.256 2.621 1.00 0.00 H new ATOM 0 HA ALA A 10 5.525 -3.655 0.589 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.626 -4.416 -0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.955 -4.022 1.061 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.814 -5.721 0.552 1.00 0.00 H new ATOM 143 N LYS A 11 4.929 -6.824 -0.098 1.00 0.00 N ATOM 144 CA LYS A 11 4.373 -7.677 -1.153 1.00 0.00 C ATOM 145 C LYS A 11 3.248 -7.019 -1.924 1.00 0.00 C ATOM 146 O LYS A 11 3.210 -7.191 -3.133 1.00 0.00 O ATOM 147 CB LYS A 11 3.897 -9.071 -0.650 1.00 0.00 C ATOM 148 CG LYS A 11 2.698 -9.002 0.337 1.00 0.00 C ATOM 149 CD LYS A 11 2.312 -10.417 0.854 1.00 0.00 C ATOM 150 CE LYS A 11 1.236 -10.338 1.972 1.00 0.00 C ATOM 151 NZ LYS A 11 0.882 -11.683 2.481 1.00 0.00 N ATOM 0 H LYS A 11 5.058 -7.278 0.806 1.00 0.00 H new ATOM 0 HA LYS A 11 5.217 -7.829 -1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.615 -9.681 -1.509 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.730 -9.575 -0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.955 -8.361 1.181 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.841 -8.547 -0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.936 -11.018 0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.200 -10.921 1.236 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.607 -9.723 2.792 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.343 -9.848 1.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.162 -11.594 3.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.505 -12.261 1.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.730 -12.140 2.873 1.00 0.00 H new ATOM 165 N GLY A 12 2.333 -6.269 -1.261 1.00 0.00 N ATOM 166 CA GLY A 12 1.217 -5.640 -1.971 1.00 0.00 C ATOM 167 C GLY A 12 1.409 -4.144 -2.035 1.00 0.00 C ATOM 168 O GLY A 12 0.441 -3.415 -1.881 1.00 0.00 O ATOM 0 H GLY A 12 2.353 -6.094 -0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.144 -6.047 -2.980 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.280 -5.871 -1.465 1.00 0.00 H new ATOM 172 N VAL A 13 2.654 -3.667 -2.267 1.00 0.00 N ATOM 173 CA VAL A 13 2.892 -2.226 -2.279 1.00 0.00 C ATOM 174 C VAL A 13 2.280 -1.591 -3.505 1.00 0.00 C ATOM 175 O VAL A 13 1.740 -0.506 -3.376 1.00 0.00 O ATOM 176 CB VAL A 13 4.398 -1.841 -2.153 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.227 -2.164 -3.427 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.558 -0.338 -1.793 1.00 0.00 C ATOM 0 H VAL A 13 3.476 -4.245 -2.442 1.00 0.00 H new ATOM 0 HA VAL A 13 2.402 -1.833 -1.388 1.00 0.00 H new ATOM 0 HB VAL A 13 4.795 -2.459 -1.347 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.265 -1.871 -3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.179 -3.234 -3.631 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.819 -1.615 -4.275 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.617 -0.094 -1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.105 0.273 -2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.065 -0.137 -0.842 1.00 0.00 H new ATOM 188 N ALA A 14 2.356 -2.225 -4.698 1.00 0.00 N ATOM 189 CA ALA A 14 1.910 -1.559 -5.923 1.00 0.00 C ATOM 190 C ALA A 14 0.606 -0.816 -5.726 1.00 0.00 C ATOM 191 O ALA A 14 0.521 0.346 -6.090 1.00 0.00 O ATOM 192 CB ALA A 14 1.727 -2.572 -7.085 1.00 0.00 C ATOM 0 H ALA A 14 2.713 -3.171 -4.828 1.00 0.00 H new ATOM 0 HA ALA A 14 2.693 -0.844 -6.176 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.395 -2.044 -7.979 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.676 -3.068 -7.288 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.981 -3.316 -6.805 1.00 0.00 H new ATOM 198 N LYS A 15 -0.418 -1.481 -5.145 1.00 0.00 N ATOM 199 CA LYS A 15 -1.713 -0.829 -4.949 1.00 0.00 C ATOM 200 C LYS A 15 -1.702 -0.023 -3.669 1.00 0.00 C ATOM 201 O LYS A 15 -2.118 1.125 -3.686 1.00 0.00 O ATOM 202 CB LYS A 15 -2.851 -1.887 -4.892 1.00 0.00 C ATOM 203 CG LYS A 15 -2.990 -2.639 -6.247 1.00 0.00 C ATOM 204 CD LYS A 15 -3.870 -3.918 -6.151 1.00 0.00 C ATOM 205 CE LYS A 15 -5.328 -3.637 -5.695 1.00 0.00 C ATOM 206 NZ LYS A 15 -6.149 -4.869 -5.743 1.00 0.00 N ATOM 0 H LYS A 15 -0.367 -2.445 -4.814 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.894 -0.162 -5.792 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.646 -2.602 -4.096 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.794 -1.398 -4.646 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.421 -1.964 -6.987 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.998 -2.914 -6.606 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.891 -4.408 -7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.408 -4.615 -5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.324 -3.238 -4.681 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.772 -2.875 -6.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.118 -4.653 -5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.170 -5.235 -6.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.736 -5.586 -5.113 1.00 0.00 H new ATOM 220 N ASP A 16 -1.244 -0.613 -2.541 1.00 0.00 N ATOM 221 CA ASP A 16 -1.339 0.083 -1.258 1.00 0.00 C ATOM 222 C ASP A 16 -0.638 1.423 -1.283 1.00 0.00 C ATOM 223 O ASP A 16 -1.138 2.346 -0.660 1.00 0.00 O ATOM 224 CB ASP A 16 -0.738 -0.769 -0.109 1.00 0.00 C ATOM 225 CG ASP A 16 -0.979 -0.107 1.222 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.175 0.058 1.584 1.00 0.00 O ATOM 227 OD2 ASP A 16 0.014 0.252 1.912 1.00 0.00 O ATOM 0 H ASP A 16 -0.820 -1.540 -2.501 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.402 0.244 -1.080 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.185 -1.763 -0.113 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.332 -0.900 -0.268 1.00 0.00 H new ATOM 232 N LEU A 17 0.512 1.548 -1.986 1.00 0.00 N ATOM 233 CA LEU A 17 1.243 2.819 -2.012 1.00 0.00 C ATOM 234 C LEU A 17 0.265 3.942 -2.287 1.00 0.00 C ATOM 235 O LEU A 17 0.212 4.897 -1.528 1.00 0.00 O ATOM 236 CB LEU A 17 2.398 2.881 -3.070 1.00 0.00 C ATOM 237 CG LEU A 17 3.779 3.303 -2.482 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.890 3.200 -3.567 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.741 4.750 -1.922 1.00 0.00 C ATOM 0 H LEU A 17 0.939 0.798 -2.529 1.00 0.00 H new ATOM 0 HA LEU A 17 1.717 2.919 -1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.499 1.902 -3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.120 3.584 -3.855 1.00 0.00 H new ATOM 0 HG LEU A 17 4.004 2.620 -1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.846 3.499 -3.138 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.957 2.172 -3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.646 3.857 -4.401 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.720 5.011 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.481 5.443 -2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.995 4.814 -1.130 1.00 0.00 H new ATOM 251 N ALA A 18 -0.525 3.820 -3.379 1.00 0.00 N ATOM 252 CA ALA A 18 -1.528 4.841 -3.675 1.00 0.00 C ATOM 253 C ALA A 18 -2.568 4.845 -2.579 1.00 0.00 C ATOM 254 O ALA A 18 -2.932 5.912 -2.111 1.00 0.00 O ATOM 255 CB ALA A 18 -2.217 4.587 -5.040 1.00 0.00 C ATOM 0 H ALA A 18 -0.483 3.047 -4.044 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.026 5.807 -3.728 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.956 5.366 -5.225 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.469 4.600 -5.833 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.711 3.615 -5.023 1.00 0.00 H new ATOM 261 N GLY A 19 -3.055 3.663 -2.140 1.00 0.00 N ATOM 262 CA GLY A 19 -4.033 3.634 -1.056 1.00 0.00 C ATOM 263 C GLY A 19 -3.614 4.440 0.155 1.00 0.00 C ATOM 264 O GLY A 19 -4.500 4.875 0.872 1.00 0.00 O ATOM 0 H GLY A 19 -2.791 2.750 -2.512 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.985 4.016 -1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.200 2.600 -0.755 1.00 0.00 H new ATOM 268 N LYS A 20 -2.298 4.642 0.418 1.00 0.00 N ATOM 269 CA LYS A 20 -1.871 5.434 1.575 1.00 0.00 C ATOM 270 C LYS A 20 -1.528 6.855 1.175 1.00 0.00 C ATOM 271 O LYS A 20 -2.128 7.770 1.719 1.00 0.00 O ATOM 272 CB LYS A 20 -0.668 4.764 2.294 1.00 0.00 C ATOM 273 CG LYS A 20 -0.982 3.334 2.825 1.00 0.00 C ATOM 274 CD LYS A 20 -2.156 3.296 3.847 1.00 0.00 C ATOM 275 CE LYS A 20 -2.270 1.951 4.622 1.00 0.00 C ATOM 276 NZ LYS A 20 -1.212 1.757 5.643 1.00 0.00 N ATOM 0 H LYS A 20 -1.536 4.271 -0.149 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.708 5.474 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.174 4.710 1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.357 5.393 3.128 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.223 2.687 1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.088 2.925 3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.028 4.108 4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.091 3.481 3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.244 1.904 5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.230 1.127 3.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.351 0.842 6.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.279 1.770 5.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.262 2.523 6.345 1.00 0.00 H new ATOM 290 N LEU A 21 -0.574 7.094 0.245 1.00 0.00 N ATOM 291 CA LEU A 21 -0.240 8.477 -0.099 1.00 0.00 C ATOM 292 C LEU A 21 -1.471 9.150 -0.656 1.00 0.00 C ATOM 293 O LEU A 21 -1.760 10.271 -0.267 1.00 0.00 O ATOM 294 CB LEU A 21 0.893 8.628 -1.152 1.00 0.00 C ATOM 295 CG LEU A 21 2.287 8.094 -0.706 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.314 8.320 -1.853 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.811 8.761 0.597 1.00 0.00 C ATOM 0 H LEU A 21 -0.048 6.377 -0.255 1.00 0.00 H new ATOM 0 HA LEU A 21 0.118 8.934 0.824 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.595 8.105 -2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.991 9.683 -1.409 1.00 0.00 H new ATOM 0 HG LEU A 21 2.169 7.032 -0.491 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.291 7.948 -1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.987 7.786 -2.745 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.385 9.385 -2.074 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.785 8.345 0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.905 9.836 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.111 8.571 1.410 1.00 0.00 H new ATOM 309 N LEU A 22 -2.205 8.467 -1.564 1.00 0.00 N ATOM 310 CA LEU A 22 -3.423 9.036 -2.132 1.00 0.00 C ATOM 311 C LEU A 22 -4.607 8.453 -1.397 1.00 0.00 C ATOM 312 O LEU A 22 -5.558 8.032 -2.036 1.00 0.00 O ATOM 313 CB LEU A 22 -3.464 8.757 -3.663 1.00 0.00 C ATOM 314 CG LEU A 22 -2.153 9.143 -4.412 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.307 8.839 -5.930 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.773 10.636 -4.203 1.00 0.00 C ATOM 0 H LEU A 22 -1.970 7.536 -1.908 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.451 10.119 -2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.664 7.698 -3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.296 9.308 -4.100 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.345 8.543 -3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.388 9.110 -6.450 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.503 7.776 -6.070 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.137 9.418 -6.335 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.853 10.856 -4.744 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.575 11.272 -4.578 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.624 10.828 -3.140 1.00 0.00 H new ATOM 328 N GLU A 23 -4.584 8.418 -0.043 1.00 0.00 N ATOM 329 CA GLU A 23 -5.735 7.888 0.683 1.00 0.00 C ATOM 330 C GLU A 23 -6.913 8.790 0.406 1.00 0.00 C ATOM 331 O GLU A 23 -7.971 8.293 0.056 1.00 0.00 O ATOM 332 CB GLU A 23 -5.476 7.783 2.212 1.00 0.00 C ATOM 333 CG GLU A 23 -6.653 7.109 2.963 1.00 0.00 C ATOM 334 CD GLU A 23 -6.338 7.028 4.435 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.637 6.061 4.841 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.785 7.928 5.196 1.00 0.00 O ATOM 0 H GLU A 23 -3.810 8.739 0.538 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.933 6.873 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.563 7.213 2.385 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.311 8.780 2.620 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.569 7.679 2.808 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.827 6.110 2.563 1.00 0.00 H new ATOM 343 N THR A 24 -6.727 10.123 0.549 1.00 0.00 N ATOM 344 CA THR A 24 -7.821 11.069 0.327 1.00 0.00 C ATOM 345 C THR A 24 -8.635 10.809 -0.924 1.00 0.00 C ATOM 346 O THR A 24 -9.798 11.183 -0.913 1.00 0.00 O ATOM 347 CB THR A 24 -7.302 12.536 0.266 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.400 13.460 0.146 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.359 12.773 -0.944 1.00 0.00 C ATOM 0 H THR A 24 -5.841 10.553 0.813 1.00 0.00 H new ATOM 0 HA THR A 24 -8.476 10.920 1.186 1.00 0.00 H new ATOM 0 HB THR A 24 -6.753 12.702 1.193 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.054 14.376 0.111 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.022 13.810 -0.945 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.496 12.111 -0.868 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.896 12.565 -1.870 1.00 0.00 H new ATOM 357 N LEU A 25 -8.063 10.200 -1.993 1.00 0.00 N ATOM 358 CA LEU A 25 -8.814 9.980 -3.236 1.00 0.00 C ATOM 359 C LEU A 25 -8.734 8.549 -3.731 1.00 0.00 C ATOM 360 O LEU A 25 -9.776 8.002 -4.058 1.00 0.00 O ATOM 361 CB LEU A 25 -8.454 11.069 -4.294 1.00 0.00 C ATOM 362 CG LEU A 25 -6.998 11.043 -4.854 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.860 10.113 -6.096 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.536 12.472 -5.261 1.00 0.00 C ATOM 0 H LEU A 25 -7.101 9.861 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.876 10.108 -3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.144 10.971 -5.132 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.631 12.048 -3.849 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.370 10.656 -4.052 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.829 10.128 -6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.134 9.095 -5.820 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.520 10.464 -6.889 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.518 12.429 -5.648 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.201 12.864 -6.031 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.565 13.126 -4.389 1.00 0.00 H new ATOM 376 N LYS A 26 -7.556 7.884 -3.812 1.00 0.00 N ATOM 377 CA LYS A 26 -7.538 6.516 -4.327 1.00 0.00 C ATOM 378 C LYS A 26 -8.326 5.643 -3.381 1.00 0.00 C ATOM 379 O LYS A 26 -9.243 4.975 -3.831 1.00 0.00 O ATOM 380 CB LYS A 26 -6.100 5.947 -4.515 1.00 0.00 C ATOM 381 CG LYS A 26 -6.063 4.499 -5.097 1.00 0.00 C ATOM 382 CD LYS A 26 -5.865 4.420 -6.640 1.00 0.00 C ATOM 383 CE LYS A 26 -6.992 5.097 -7.466 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.854 4.804 -8.912 1.00 0.00 N ATOM 0 H LYS A 26 -6.649 8.262 -3.538 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.988 6.525 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.542 6.609 -5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.588 5.954 -3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.257 3.948 -4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.994 3.995 -4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.913 4.886 -6.896 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.796 3.372 -6.932 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.963 4.748 -7.114 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.964 6.175 -7.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.622 5.271 -9.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.938 5.159 -9.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.906 3.777 -9.064 1.00 0.00 H new ATOM 398 N CYS A 27 -7.988 5.630 -2.072 1.00 0.00 N ATOM 399 CA CYS A 27 -8.677 4.720 -1.162 1.00 0.00 C ATOM 400 C CYS A 27 -10.170 4.935 -1.223 1.00 0.00 C ATOM 401 O CYS A 27 -10.902 3.961 -1.160 1.00 0.00 O ATOM 402 CB CYS A 27 -8.222 4.858 0.310 1.00 0.00 C ATOM 403 SG CYS A 27 -9.056 3.598 1.329 1.00 0.00 S ATOM 0 H CYS A 27 -7.271 6.217 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.416 3.717 -1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.141 4.739 0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.458 5.855 0.682 1.00 0.00 H new ATOM 408 N LYS A 28 -10.648 6.193 -1.348 1.00 0.00 N ATOM 409 CA LYS A 28 -12.090 6.412 -1.453 1.00 0.00 C ATOM 410 C LYS A 28 -12.580 5.773 -2.734 1.00 0.00 C ATOM 411 O LYS A 28 -13.592 5.090 -2.703 1.00 0.00 O ATOM 412 CB LYS A 28 -12.489 7.918 -1.459 1.00 0.00 C ATOM 413 CG LYS A 28 -12.534 8.558 -0.040 1.00 0.00 C ATOM 414 CD LYS A 28 -11.181 8.482 0.715 1.00 0.00 C ATOM 415 CE LYS A 28 -11.157 9.326 2.021 1.00 0.00 C ATOM 416 NZ LYS A 28 -12.181 8.910 3.007 1.00 0.00 N ATOM 0 H LYS A 28 -10.075 7.036 -1.377 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.550 5.965 -0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.780 8.471 -2.075 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.468 8.024 -1.927 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.833 9.602 -0.130 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.300 8.057 0.552 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.967 7.441 0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.385 8.825 0.054 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.170 9.248 2.478 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.310 10.376 1.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.112 9.511 3.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.127 9.010 2.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.023 7.917 3.273 1.00 0.00 H new ATOM 430 N ILE A 29 -11.882 5.990 -3.872 1.00 0.00 N ATOM 431 CA ILE A 29 -12.371 5.461 -5.145 1.00 0.00 C ATOM 432 C ILE A 29 -12.363 3.949 -5.088 1.00 0.00 C ATOM 433 O ILE A 29 -13.431 3.356 -5.131 1.00 0.00 O ATOM 434 CB ILE A 29 -11.577 6.026 -6.366 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.861 7.554 -6.530 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.931 5.245 -7.664 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.805 8.289 -7.401 1.00 0.00 C ATOM 0 H ILE A 29 -11.007 6.512 -3.927 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.397 5.795 -5.298 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.511 5.893 -6.183 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.846 7.687 -6.978 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.894 8.018 -5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.366 5.656 -8.501 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.677 4.193 -7.536 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.998 5.339 -7.865 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.064 9.345 -7.473 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.821 8.187 -6.943 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.788 7.851 -8.399 1.00 0.00 H new ATOM 449 N THR A 30 -11.182 3.293 -5.000 1.00 0.00 N ATOM 450 CA THR A 30 -11.162 1.829 -5.009 1.00 0.00 C ATOM 451 C THR A 30 -11.853 1.246 -3.796 1.00 0.00 C ATOM 452 O THR A 30 -12.292 0.109 -3.875 1.00 0.00 O ATOM 453 CB THR A 30 -9.726 1.236 -5.130 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.777 -0.178 -5.397 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.895 1.412 -3.833 1.00 0.00 C ATOM 0 H THR A 30 -10.269 3.741 -4.925 1.00 0.00 H new ATOM 0 HA THR A 30 -11.715 1.542 -5.904 1.00 0.00 H new ATOM 0 HB THR A 30 -9.254 1.783 -5.947 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.646 -0.533 -5.116 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.904 0.981 -3.974 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.799 2.473 -3.603 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.397 0.906 -3.008 1.00 0.00 H new ATOM 463 N GLY A 31 -11.953 1.985 -2.667 1.00 0.00 N ATOM 464 CA GLY A 31 -12.537 1.408 -1.458 1.00 0.00 C ATOM 465 C GLY A 31 -11.494 0.542 -0.795 1.00 0.00 C ATOM 466 O GLY A 31 -11.750 -0.631 -0.568 1.00 0.00 O ATOM 0 H GLY A 31 -11.644 2.953 -2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.863 2.197 -0.780 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.419 0.817 -1.707 1.00 0.00 H new ATOM 470 N CYS A 32 -10.303 1.108 -0.487 1.00 0.00 N ATOM 471 CA CYS A 32 -9.237 0.303 0.106 1.00 0.00 C ATOM 472 C CYS A 32 -9.647 -0.122 1.492 1.00 0.00 C ATOM 473 O CYS A 32 -9.884 -1.290 1.752 1.00 0.00 O ATOM 474 CB CYS A 32 -7.855 1.015 0.162 1.00 0.00 C ATOM 475 SG CYS A 32 -7.639 2.159 1.571 1.00 0.00 S ATOM 0 H CYS A 32 -10.071 2.090 -0.638 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.103 -0.559 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.073 0.257 0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.710 1.571 -0.765 1.00 0.00 H new