USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 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 15 LYS NZ :NH3+ 176:sc=0.000652 (180deg=0) USER MOD Set 1.2: A 30 THR OG1 : rot -42:sc= 0.544 USER MOD Single : A 1 GLY N :NH3+ 131:sc= 0.0924 (180deg=0) USER MOD Single : A 4 SER OG : rot -48:sc= 0.341 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 20 LYS NZ :NH3+ 165:sc= 0.445 (180deg=0.325) 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.399 -10.530 11.675 1.00 0.00 N ATOM 2 CA GLY A 1 14.013 -10.608 10.360 1.00 0.00 C ATOM 3 C GLY A 1 13.579 -9.444 9.502 1.00 0.00 C ATOM 4 O GLY A 1 12.487 -8.940 9.714 1.00 0.00 O ATOM 0 H1 GLY A 1 12.976 -11.449 11.916 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.122 -10.285 12.382 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.659 -9.799 11.670 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.099 -10.609 10.459 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.736 -11.546 9.878 1.00 0.00 H new ATOM 8 N ILE A 2 14.408 -9.016 8.521 1.00 0.00 N ATOM 9 CA ILE A 2 14.000 -7.921 7.642 1.00 0.00 C ATOM 10 C ILE A 2 13.019 -8.495 6.649 1.00 0.00 C ATOM 11 O ILE A 2 11.939 -7.945 6.507 1.00 0.00 O ATOM 12 CB ILE A 2 15.203 -7.240 6.917 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.164 -6.606 7.970 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.693 -6.184 5.893 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.473 -6.032 7.363 1.00 0.00 C ATOM 0 H ILE A 2 15.332 -9.404 8.330 1.00 0.00 H new ATOM 0 HA ILE A 2 13.544 -7.130 8.237 1.00 0.00 H new ATOM 0 HB ILE A 2 15.762 -7.991 6.359 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.638 -5.808 8.494 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.420 -7.360 8.714 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.544 -5.718 5.396 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.062 -6.672 5.150 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.115 -5.421 6.415 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.088 -5.609 8.158 1.00 0.00 H new ATOM 0 HD12 ILE A 2 18.023 -6.830 6.864 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.228 -5.253 6.641 1.00 0.00 H new ATOM 27 N LEU A 3 13.378 -9.595 5.945 1.00 0.00 N ATOM 28 CA LEU A 3 12.480 -10.125 4.922 1.00 0.00 C ATOM 29 C LEU A 3 11.113 -10.390 5.501 1.00 0.00 C ATOM 30 O LEU A 3 10.148 -10.140 4.799 1.00 0.00 O ATOM 31 CB LEU A 3 13.065 -11.356 4.166 1.00 0.00 C ATOM 32 CG LEU A 3 13.202 -12.661 5.012 1.00 0.00 C ATOM 33 CD1 LEU A 3 11.906 -13.525 4.980 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.385 -13.526 4.489 1.00 0.00 C ATOM 0 H LEU A 3 14.251 -10.108 6.067 1.00 0.00 H new ATOM 0 HA LEU A 3 12.373 -9.356 4.157 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.431 -11.567 3.305 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.049 -11.089 3.780 1.00 0.00 H new ATOM 0 HG LEU A 3 13.384 -12.347 6.040 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.051 -14.421 5.583 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.074 -12.948 5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.685 -13.811 3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.467 -14.432 5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.206 -13.796 3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.312 -12.957 4.562 1.00 0.00 H new ATOM 46 N SER A 4 10.982 -10.876 6.759 1.00 0.00 N ATOM 47 CA SER A 4 9.646 -11.130 7.298 1.00 0.00 C ATOM 48 C SER A 4 8.830 -9.859 7.248 1.00 0.00 C ATOM 49 O SER A 4 7.692 -9.896 6.807 1.00 0.00 O ATOM 50 CB SER A 4 9.654 -11.670 8.754 1.00 0.00 C ATOM 51 OG SER A 4 10.118 -10.698 9.703 1.00 0.00 O ATOM 0 H SER A 4 11.756 -11.089 7.388 1.00 0.00 H new ATOM 0 HA SER A 4 9.205 -11.907 6.674 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.647 -11.985 9.026 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.289 -12.554 8.806 1.00 0.00 H new ATOM 0 HG SER A 4 10.952 -10.298 9.380 1.00 0.00 H new ATOM 57 N SER A 5 9.406 -8.721 7.694 1.00 0.00 N ATOM 58 CA SER A 5 8.669 -7.463 7.643 1.00 0.00 C ATOM 59 C SER A 5 8.434 -7.052 6.209 1.00 0.00 C ATOM 60 O SER A 5 7.352 -6.576 5.903 1.00 0.00 O ATOM 61 CB SER A 5 9.463 -6.331 8.349 1.00 0.00 C ATOM 62 OG SER A 5 9.839 -6.727 9.678 1.00 0.00 O ATOM 0 H SER A 5 10.348 -8.657 8.079 1.00 0.00 H new ATOM 0 HA SER A 5 7.717 -7.617 8.151 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.355 -6.090 7.770 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.856 -5.426 8.392 1.00 0.00 H new ATOM 0 HG SER A 5 10.340 -6.002 10.106 1.00 0.00 H new ATOM 68 N PHE A 6 9.443 -7.210 5.320 1.00 0.00 N ATOM 69 CA PHE A 6 9.305 -6.683 3.965 1.00 0.00 C ATOM 70 C PHE A 6 8.262 -7.492 3.230 1.00 0.00 C ATOM 71 O PHE A 6 7.292 -6.918 2.766 1.00 0.00 O ATOM 72 CB PHE A 6 10.665 -6.634 3.207 1.00 0.00 C ATOM 73 CG PHE A 6 10.689 -5.477 2.196 1.00 0.00 C ATOM 74 CD1 PHE A 6 10.840 -4.165 2.664 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.571 -5.703 0.820 1.00 0.00 C ATOM 76 CE1 PHE A 6 10.873 -3.091 1.771 1.00 0.00 C ATOM 77 CE2 PHE A 6 10.609 -4.630 -0.075 1.00 0.00 C ATOM 78 CZ PHE A 6 10.758 -3.323 0.398 1.00 0.00 C ATOM 0 H PHE A 6 10.326 -7.682 5.517 1.00 0.00 H new ATOM 0 HA PHE A 6 8.973 -5.646 4.019 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.480 -6.515 3.921 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.831 -7.578 2.689 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.932 -3.982 3.724 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.450 -6.710 0.448 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.987 -2.083 2.141 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.523 -4.811 -1.136 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.784 -2.495 -0.295 1.00 0.00 H new ATOM 88 N LYS A 7 8.413 -8.832 3.122 1.00 0.00 N ATOM 89 CA LYS A 7 7.375 -9.625 2.464 1.00 0.00 C ATOM 90 C LYS A 7 6.058 -9.431 3.180 1.00 0.00 C ATOM 91 O LYS A 7 5.030 -9.449 2.525 1.00 0.00 O ATOM 92 CB LYS A 7 7.750 -11.132 2.326 1.00 0.00 C ATOM 93 CG LYS A 7 7.725 -11.943 3.656 1.00 0.00 C ATOM 94 CD LYS A 7 6.349 -12.599 3.965 1.00 0.00 C ATOM 95 CE LYS A 7 6.364 -13.314 5.345 1.00 0.00 C ATOM 96 NZ LYS A 7 5.078 -13.995 5.620 1.00 0.00 N ATOM 0 H LYS A 7 9.213 -9.361 3.470 1.00 0.00 H new ATOM 0 HA LYS A 7 7.278 -9.262 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.062 -11.599 1.621 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.748 -11.204 1.893 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.486 -12.722 3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.995 -11.282 4.479 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.570 -11.837 3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.102 -13.317 3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.175 -14.042 5.369 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.566 -12.586 6.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.124 -14.461 6.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.308 -13.296 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.898 -14.707 4.884 1.00 0.00 H new ATOM 110 N GLY A 8 6.044 -9.235 4.519 1.00 0.00 N ATOM 111 CA GLY A 8 4.770 -9.033 5.201 1.00 0.00 C ATOM 112 C GLY A 8 4.081 -7.789 4.692 1.00 0.00 C ATOM 113 O GLY A 8 2.889 -7.842 4.429 1.00 0.00 O ATOM 0 H GLY A 8 6.870 -9.215 5.117 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.128 -9.900 5.045 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.937 -8.948 6.275 1.00 0.00 H new ATOM 117 N VAL A 9 4.821 -6.661 4.572 1.00 0.00 N ATOM 118 CA VAL A 9 4.207 -5.384 4.205 1.00 0.00 C ATOM 119 C VAL A 9 4.401 -5.106 2.730 1.00 0.00 C ATOM 120 O VAL A 9 3.422 -4.933 2.021 1.00 0.00 O ATOM 121 CB VAL A 9 4.805 -4.241 5.083 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.230 -2.855 4.678 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.537 -4.516 6.589 1.00 0.00 C ATOM 0 H VAL A 9 5.829 -6.619 4.724 1.00 0.00 H new ATOM 0 HA VAL A 9 3.134 -5.434 4.391 1.00 0.00 H new ATOM 0 HB VAL A 9 5.882 -4.220 4.913 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.667 -2.081 5.309 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.471 -2.652 3.635 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.148 -2.859 4.806 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.961 -3.709 7.187 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.462 -4.571 6.763 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.000 -5.461 6.874 1.00 0.00 H new ATOM 133 N ALA A 10 5.663 -5.037 2.249 1.00 0.00 N ATOM 134 CA ALA A 10 5.912 -4.626 0.870 1.00 0.00 C ATOM 135 C ALA A 10 5.220 -5.490 -0.162 1.00 0.00 C ATOM 136 O ALA A 10 4.974 -4.978 -1.242 1.00 0.00 O ATOM 137 CB ALA A 10 7.426 -4.624 0.537 1.00 0.00 C ATOM 0 H ALA A 10 6.500 -5.257 2.789 1.00 0.00 H new ATOM 0 HA ALA A 10 5.499 -3.619 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.571 -4.313 -0.498 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.943 -3.931 1.200 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.830 -5.627 0.674 1.00 0.00 H new ATOM 143 N LYS A 11 4.916 -6.780 0.115 1.00 0.00 N ATOM 144 CA LYS A 11 4.334 -7.640 -0.921 1.00 0.00 C ATOM 145 C LYS A 11 3.261 -6.968 -1.753 1.00 0.00 C ATOM 146 O LYS A 11 3.249 -7.198 -2.952 1.00 0.00 O ATOM 147 CB LYS A 11 3.758 -8.979 -0.375 1.00 0.00 C ATOM 148 CG LYS A 11 2.606 -8.782 0.653 1.00 0.00 C ATOM 149 CD LYS A 11 2.069 -10.117 1.246 1.00 0.00 C ATOM 150 CE LYS A 11 1.273 -10.968 0.216 1.00 0.00 C ATOM 151 NZ LYS A 11 0.648 -12.150 0.853 1.00 0.00 N ATOM 0 H LYS A 11 5.061 -7.229 1.019 1.00 0.00 H new ATOM 0 HA LYS A 11 5.191 -7.853 -1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.392 -9.576 -1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.561 -9.547 0.095 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.960 -8.149 1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.785 -8.252 0.170 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.907 -10.704 1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.427 -9.896 2.099 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.501 -10.353 -0.247 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.941 -11.294 -0.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.126 -12.694 0.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.387 -12.749 1.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.008 -11.837 1.597 1.00 0.00 H new ATOM 165 N GLY A 12 2.359 -6.150 -1.156 1.00 0.00 N ATOM 166 CA GLY A 12 1.275 -5.536 -1.927 1.00 0.00 C ATOM 167 C GLY A 12 1.470 -4.044 -2.023 1.00 0.00 C ATOM 168 O GLY A 12 0.488 -3.318 -2.007 1.00 0.00 O ATOM 0 H GLY A 12 2.367 -5.910 -0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.242 -5.969 -2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.317 -5.753 -1.454 1.00 0.00 H new ATOM 172 N VAL A 13 2.731 -3.568 -2.133 1.00 0.00 N ATOM 173 CA VAL A 13 2.971 -2.128 -2.155 1.00 0.00 C ATOM 174 C VAL A 13 2.425 -1.519 -3.424 1.00 0.00 C ATOM 175 O VAL A 13 1.887 -0.429 -3.341 1.00 0.00 O ATOM 176 CB VAL A 13 4.474 -1.758 -1.953 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.370 -2.128 -3.169 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.652 -0.252 -1.615 1.00 0.00 C ATOM 0 H VAL A 13 3.567 -4.148 -2.205 1.00 0.00 H new ATOM 0 HA VAL A 13 2.437 -1.705 -1.304 1.00 0.00 H new ATOM 0 HB VAL A 13 4.806 -2.361 -1.107 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.401 -1.843 -2.961 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.319 -3.202 -3.345 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.019 -1.598 -4.054 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.711 -0.032 -1.481 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.256 0.353 -2.430 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.114 -0.019 -0.696 1.00 0.00 H new ATOM 188 N ALA A 14 2.553 -2.177 -4.599 1.00 0.00 N ATOM 189 CA ALA A 14 2.187 -1.522 -5.856 1.00 0.00 C ATOM 190 C ALA A 14 0.879 -0.763 -5.760 1.00 0.00 C ATOM 191 O ALA A 14 0.866 0.429 -6.026 1.00 0.00 O ATOM 192 CB ALA A 14 2.105 -2.540 -7.026 1.00 0.00 C ATOM 0 H ALA A 14 2.897 -3.132 -4.694 1.00 0.00 H new ATOM 0 HA ALA A 14 2.982 -0.804 -6.057 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.831 -2.019 -7.943 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.074 -3.022 -7.158 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.352 -3.295 -6.799 1.00 0.00 H new ATOM 198 N LYS A 15 -0.230 -1.437 -5.380 1.00 0.00 N ATOM 199 CA LYS A 15 -1.526 -0.757 -5.306 1.00 0.00 C ATOM 200 C LYS A 15 -1.656 -0.020 -3.991 1.00 0.00 C ATOM 201 O LYS A 15 -2.083 1.124 -3.987 1.00 0.00 O ATOM 202 CB LYS A 15 -2.669 -1.797 -5.467 1.00 0.00 C ATOM 203 CG LYS A 15 -4.084 -1.153 -5.492 1.00 0.00 C ATOM 204 CD LYS A 15 -5.160 -2.223 -5.832 1.00 0.00 C ATOM 205 CE LYS A 15 -6.596 -1.633 -5.846 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.585 -2.644 -6.288 1.00 0.00 N ATOM 0 H LYS A 15 -0.248 -2.425 -5.127 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.597 -0.028 -6.113 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.515 -2.356 -6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.617 -2.514 -4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.303 -0.703 -4.524 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.113 -0.351 -6.230 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.940 -2.659 -6.806 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.109 -3.031 -5.102 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.856 -1.277 -4.849 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.631 -0.770 -6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.543 -2.244 -6.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.389 -2.914 -7.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.519 -3.484 -5.679 1.00 0.00 H new ATOM 220 N ASP A 16 -1.298 -0.669 -2.860 1.00 0.00 N ATOM 221 CA ASP A 16 -1.494 -0.039 -1.555 1.00 0.00 C ATOM 222 C ASP A 16 -0.734 1.262 -1.401 1.00 0.00 C ATOM 223 O ASP A 16 -1.166 2.080 -0.604 1.00 0.00 O ATOM 224 CB ASP A 16 -1.053 -1.006 -0.422 1.00 0.00 C ATOM 225 CG ASP A 16 -1.358 -0.469 0.951 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.457 0.122 1.132 1.00 0.00 O ATOM 227 OD2 ASP A 16 -0.501 -0.641 1.859 1.00 0.00 O ATOM 0 H ASP A 16 -0.885 -1.601 -2.832 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.558 0.186 -1.484 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.555 -1.965 -0.552 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.018 -1.193 -0.505 1.00 0.00 H new ATOM 232 N LEU A 17 0.386 1.485 -2.128 1.00 0.00 N ATOM 233 CA LEU A 17 1.159 2.715 -1.932 1.00 0.00 C ATOM 234 C LEU A 17 0.223 3.881 -2.160 1.00 0.00 C ATOM 235 O LEU A 17 0.112 4.751 -1.311 1.00 0.00 O ATOM 236 CB LEU A 17 2.394 2.862 -2.879 1.00 0.00 C ATOM 237 CG LEU A 17 3.640 3.510 -2.204 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.817 3.597 -3.217 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.319 4.920 -1.641 1.00 0.00 C ATOM 0 H LEU A 17 0.758 0.847 -2.831 1.00 0.00 H new ATOM 0 HA LEU A 17 1.564 2.686 -0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.669 1.877 -3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.107 3.464 -3.741 1.00 0.00 H new ATOM 0 HG LEU A 17 3.929 2.874 -1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.681 4.052 -2.733 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.078 2.595 -3.559 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.518 4.205 -4.071 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.212 5.339 -1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.992 5.570 -2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.527 4.843 -0.896 1.00 0.00 H new ATOM 251 N ALA A 18 -0.475 3.888 -3.319 1.00 0.00 N ATOM 252 CA ALA A 18 -1.446 4.947 -3.580 1.00 0.00 C ATOM 253 C ALA A 18 -2.497 4.920 -2.493 1.00 0.00 C ATOM 254 O ALA A 18 -2.880 5.976 -2.016 1.00 0.00 O ATOM 255 CB ALA A 18 -2.099 4.771 -4.975 1.00 0.00 C ATOM 0 H ALA A 18 -0.382 3.192 -4.059 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.938 5.911 -3.577 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.818 5.573 -5.144 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.328 4.807 -5.745 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.611 3.810 -5.018 1.00 0.00 H new ATOM 261 N GLY A 19 -2.967 3.727 -2.063 1.00 0.00 N ATOM 262 CA GLY A 19 -3.906 3.675 -0.945 1.00 0.00 C ATOM 263 C GLY A 19 -3.434 4.499 0.235 1.00 0.00 C ATOM 264 O GLY A 19 -4.271 5.102 0.885 1.00 0.00 O ATOM 0 H GLY A 19 -2.716 2.823 -2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.880 4.038 -1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.040 2.639 -0.633 1.00 0.00 H new ATOM 268 N LYS A 20 -2.114 4.536 0.541 1.00 0.00 N ATOM 269 CA LYS A 20 -1.625 5.362 1.649 1.00 0.00 C ATOM 270 C LYS A 20 -1.483 6.805 1.210 1.00 0.00 C ATOM 271 O LYS A 20 -2.216 7.644 1.709 1.00 0.00 O ATOM 272 CB LYS A 20 -0.265 4.869 2.235 1.00 0.00 C ATOM 273 CG LYS A 20 -0.413 3.780 3.335 1.00 0.00 C ATOM 274 CD LYS A 20 -1.150 2.504 2.847 1.00 0.00 C ATOM 275 CE LYS A 20 -1.307 1.444 3.977 1.00 0.00 C ATOM 276 NZ LYS A 20 -0.033 0.780 4.345 1.00 0.00 N ATOM 0 H LYS A 20 -1.392 4.014 0.044 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.370 5.276 2.440 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.347 4.473 1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.271 5.722 2.651 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.577 3.502 3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.955 4.201 4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.135 2.778 2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.600 2.065 2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.725 1.926 4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.023 0.687 3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.149 0.285 5.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.227 0.094 3.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.718 1.494 4.433 1.00 0.00 H new ATOM 290 N LEU A 21 -0.531 7.131 0.305 1.00 0.00 N ATOM 291 CA LEU A 21 -0.274 8.541 0.003 1.00 0.00 C ATOM 292 C LEU A 21 -1.529 9.185 -0.537 1.00 0.00 C ATOM 293 O LEU A 21 -1.865 10.277 -0.106 1.00 0.00 O ATOM 294 CB LEU A 21 0.864 8.768 -1.032 1.00 0.00 C ATOM 295 CG LEU A 21 2.282 8.311 -0.572 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.304 8.564 -1.717 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.765 9.025 0.722 1.00 0.00 C ATOM 0 H LEU A 21 0.046 6.462 -0.205 1.00 0.00 H new ATOM 0 HA LEU A 21 0.042 8.991 0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.609 8.238 -1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.904 9.829 -1.277 1.00 0.00 H new ATOM 0 HG LEU A 21 2.214 7.248 -0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.296 8.245 -1.397 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.008 7.998 -2.600 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.325 9.627 -1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.758 8.663 0.989 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.805 10.101 0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.071 8.813 1.535 1.00 0.00 H new ATOM 309 N LEU A 22 -2.226 8.510 -1.477 1.00 0.00 N ATOM 310 CA LEU A 22 -3.452 9.062 -2.048 1.00 0.00 C ATOM 311 C LEU A 22 -4.638 8.431 -1.355 1.00 0.00 C ATOM 312 O LEU A 22 -5.550 7.979 -2.027 1.00 0.00 O ATOM 313 CB LEU A 22 -3.454 8.825 -3.586 1.00 0.00 C ATOM 314 CG LEU A 22 -2.154 9.299 -4.303 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.267 9.019 -5.829 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.865 10.806 -4.059 1.00 0.00 C ATOM 0 H LEU A 22 -1.958 7.597 -1.845 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.513 10.139 -1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.596 7.762 -3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.307 9.345 -4.022 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.320 8.737 -3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.357 9.351 -6.328 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.402 7.950 -5.994 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.122 9.559 -6.236 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.950 11.090 -4.578 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.696 11.402 -4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.746 10.985 -2.990 1.00 0.00 H new ATOM 328 N GLU A 23 -4.659 8.396 -0.002 1.00 0.00 N ATOM 329 CA GLU A 23 -5.828 7.853 0.686 1.00 0.00 C ATOM 330 C GLU A 23 -7.003 8.749 0.371 1.00 0.00 C ATOM 331 O GLU A 23 -8.044 8.248 -0.019 1.00 0.00 O ATOM 332 CB GLU A 23 -5.621 7.753 2.224 1.00 0.00 C ATOM 333 CG GLU A 23 -6.820 7.066 2.927 1.00 0.00 C ATOM 334 CD GLU A 23 -6.575 7.006 4.413 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.925 6.027 4.873 1.00 0.00 O ATOM 336 OE2 GLU A 23 -7.025 7.939 5.133 1.00 0.00 O ATOM 0 H GLU A 23 -3.908 8.725 0.604 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.004 6.836 0.336 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.709 7.193 2.432 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.482 8.752 2.637 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.738 7.617 2.723 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.958 6.060 2.531 1.00 0.00 H new ATOM 343 N THR A 24 -6.835 10.083 0.527 1.00 0.00 N ATOM 344 CA THR A 24 -7.935 11.018 0.284 1.00 0.00 C ATOM 345 C THR A 24 -8.728 10.742 -0.977 1.00 0.00 C ATOM 346 O THR A 24 -9.901 11.082 -0.980 1.00 0.00 O ATOM 347 CB THR A 24 -7.431 12.489 0.230 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.578 13.354 0.149 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.484 12.738 -0.977 1.00 0.00 C ATOM 0 H THR A 24 -5.960 10.521 0.815 1.00 0.00 H new ATOM 0 HA THR A 24 -8.603 10.867 1.132 1.00 0.00 H new ATOM 0 HB THR A 24 -6.853 12.697 1.131 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.282 14.288 0.115 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.157 13.778 -0.974 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.615 12.084 -0.899 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.015 12.527 -1.905 1.00 0.00 H new ATOM 357 N LEU A 25 -8.125 10.152 -2.040 1.00 0.00 N ATOM 358 CA LEU A 25 -8.855 9.913 -3.292 1.00 0.00 C ATOM 359 C LEU A 25 -8.718 8.489 -3.800 1.00 0.00 C ATOM 360 O LEU A 25 -9.734 7.915 -4.160 1.00 0.00 O ATOM 361 CB LEU A 25 -8.517 11.019 -4.338 1.00 0.00 C ATOM 362 CG LEU A 25 -7.053 11.045 -4.881 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.867 10.125 -6.124 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.636 12.491 -5.277 1.00 0.00 C ATOM 0 H LEU A 25 -7.153 9.841 -2.048 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.922 10.001 -3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.193 10.904 -5.186 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.731 11.989 -3.889 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.422 10.676 -4.073 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.833 10.178 -6.464 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.109 9.097 -5.855 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.529 10.456 -6.924 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.613 12.485 -5.652 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.305 12.863 -6.053 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.698 13.140 -4.403 1.00 0.00 H new ATOM 376 N LYS A 26 -7.517 7.864 -3.855 1.00 0.00 N ATOM 377 CA LYS A 26 -7.440 6.509 -4.397 1.00 0.00 C ATOM 378 C LYS A 26 -8.239 5.595 -3.501 1.00 0.00 C ATOM 379 O LYS A 26 -9.106 4.899 -4.002 1.00 0.00 O ATOM 380 CB LYS A 26 -5.986 5.970 -4.511 1.00 0.00 C ATOM 381 CG LYS A 26 -5.896 4.608 -5.262 1.00 0.00 C ATOM 382 CD LYS A 26 -5.946 4.769 -6.808 1.00 0.00 C ATOM 383 CE LYS A 26 -5.545 3.473 -7.571 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.474 2.345 -7.339 1.00 0.00 N ATOM 0 H LYS A 26 -6.632 8.264 -3.543 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.841 6.538 -5.410 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.372 6.706 -5.030 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.568 5.855 -3.511 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.970 4.105 -4.983 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.717 3.966 -4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.954 5.061 -7.104 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.279 5.579 -7.105 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.504 3.687 -8.639 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.541 3.176 -7.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.151 1.514 -7.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.496 2.116 -6.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.429 2.611 -7.655 1.00 0.00 H new ATOM 398 N CYS A 27 -7.961 5.583 -2.176 1.00 0.00 N ATOM 399 CA CYS A 27 -8.659 4.643 -1.305 1.00 0.00 C ATOM 400 C CYS A 27 -10.151 4.823 -1.442 1.00 0.00 C ATOM 401 O CYS A 27 -10.855 3.830 -1.522 1.00 0.00 O ATOM 402 CB CYS A 27 -8.298 4.794 0.193 1.00 0.00 C ATOM 403 SG CYS A 27 -9.351 3.736 1.250 1.00 0.00 S ATOM 0 H CYS A 27 -7.285 6.191 -1.713 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.340 3.652 -1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.251 4.532 0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.412 5.836 0.492 1.00 0.00 H new ATOM 408 N LYS A 28 -10.659 6.075 -1.466 1.00 0.00 N ATOM 409 CA LYS A 28 -12.106 6.265 -1.562 1.00 0.00 C ATOM 410 C LYS A 28 -12.596 5.628 -2.843 1.00 0.00 C ATOM 411 O LYS A 28 -13.622 4.967 -2.819 1.00 0.00 O ATOM 412 CB LYS A 28 -12.535 7.762 -1.539 1.00 0.00 C ATOM 413 CG LYS A 28 -12.605 8.369 -0.107 1.00 0.00 C ATOM 414 CD LYS A 28 -11.252 8.324 0.651 1.00 0.00 C ATOM 415 CE LYS A 28 -11.264 9.121 1.986 1.00 0.00 C ATOM 416 NZ LYS A 28 -12.246 8.604 2.967 1.00 0.00 N ATOM 0 H LYS A 28 -10.107 6.932 -1.422 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.552 5.796 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.831 8.342 -2.136 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.511 7.859 -2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.940 9.404 -0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.355 7.829 0.472 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.995 7.285 0.859 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.469 8.723 0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.268 9.091 2.428 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.487 10.167 1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.205 9.177 3.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.202 8.657 2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.021 7.615 3.195 1.00 0.00 H new ATOM 430 N ILE A 29 -11.878 5.817 -3.973 1.00 0.00 N ATOM 431 CA ILE A 29 -12.344 5.248 -5.237 1.00 0.00 C ATOM 432 C ILE A 29 -12.328 3.736 -5.134 1.00 0.00 C ATOM 433 O ILE A 29 -13.369 3.126 -5.326 1.00 0.00 O ATOM 434 CB ILE A 29 -11.514 5.773 -6.451 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.787 7.296 -6.663 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.840 4.957 -7.736 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.711 8.007 -7.529 1.00 0.00 C ATOM 0 H ILE A 29 -11.005 6.342 -4.028 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.368 5.572 -5.421 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.453 5.640 -6.238 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.761 7.419 -7.136 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.840 7.786 -5.691 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.251 5.340 -8.569 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.597 3.907 -7.572 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.901 5.052 -7.968 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.967 9.061 -7.633 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.738 7.915 -7.047 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.673 7.544 -8.515 1.00 0.00 H new ATOM 449 N THR A 30 -11.163 3.111 -4.843 1.00 0.00 N ATOM 450 CA THR A 30 -11.085 1.647 -4.828 1.00 0.00 C ATOM 451 C THR A 30 -11.553 1.016 -3.533 1.00 0.00 C ATOM 452 O THR A 30 -11.429 -0.194 -3.424 1.00 0.00 O ATOM 453 CB THR A 30 -9.650 1.147 -5.178 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.671 -0.242 -5.551 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.624 1.355 -4.031 1.00 0.00 C ATOM 0 H THR A 30 -10.290 3.590 -4.622 1.00 0.00 H new ATOM 0 HA THR A 30 -11.781 1.321 -5.601 1.00 0.00 H new ATOM 0 HB THR A 30 -9.322 1.758 -6.019 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.267 -0.734 -4.948 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.648 0.984 -4.344 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.551 2.417 -3.796 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.952 0.810 -3.146 1.00 0.00 H new ATOM 463 N GLY A 31 -12.073 1.764 -2.533 1.00 0.00 N ATOM 464 CA GLY A 31 -12.405 1.133 -1.256 1.00 0.00 C ATOM 465 C GLY A 31 -11.163 0.518 -0.651 1.00 0.00 C ATOM 466 O GLY A 31 -11.241 -0.584 -0.130 1.00 0.00 O ATOM 0 H GLY A 31 -12.262 2.765 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.826 1.871 -0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.166 0.367 -1.405 1.00 0.00 H new ATOM 470 N CYS A 32 -10.013 1.230 -0.722 1.00 0.00 N ATOM 471 CA CYS A 32 -8.743 0.696 -0.227 1.00 0.00 C ATOM 472 C CYS A 32 -8.583 -0.724 -0.713 1.00 0.00 C ATOM 473 O CYS A 32 -7.698 -1.037 -1.493 1.00 0.00 O ATOM 474 CB CYS A 32 -8.658 0.747 1.320 1.00 0.00 C ATOM 475 SG CYS A 32 -8.071 2.344 1.989 1.00 0.00 S ATOM 0 H CYS A 32 -9.949 2.169 -1.116 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.935 1.317 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.644 0.533 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.991 -0.044 1.662 1.00 0.00 H new TER 480 CYS A 32