USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 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+ -108:sc= 0.172 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -39:sc= 0.0422 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+ -164:sc=0.000995 (180deg=-0.0138) USER MOD Single : A 30 THR OG1 : rot -38:sc= 0.0601 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.703 -10.332 11.600 1.00 0.00 N ATOM 2 CA GLY A 1 13.665 -10.339 10.509 1.00 0.00 C ATOM 3 C GLY A 1 13.298 -9.289 9.493 1.00 0.00 C ATOM 4 O GLY A 1 12.208 -8.744 9.564 1.00 0.00 O ATOM 0 H1 GLY A 1 13.146 -9.932 12.451 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.880 -9.754 11.334 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.393 -11.305 11.796 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.667 -10.149 10.895 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.686 -11.322 10.038 1.00 0.00 H new ATOM 8 N ILE A 2 14.202 -9.003 8.526 1.00 0.00 N ATOM 9 CA ILE A 2 13.893 -8.001 7.505 1.00 0.00 C ATOM 10 C ILE A 2 12.910 -8.626 6.546 1.00 0.00 C ATOM 11 O ILE A 2 11.864 -8.040 6.318 1.00 0.00 O ATOM 12 CB ILE A 2 15.161 -7.483 6.757 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.108 -6.757 7.765 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.753 -6.551 5.578 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.475 -6.342 7.157 1.00 0.00 C ATOM 0 H ILE A 2 15.119 -9.441 8.440 1.00 0.00 H new ATOM 0 HA ILE A 2 13.466 -7.120 7.984 1.00 0.00 H new ATOM 0 HB ILE A 2 15.702 -8.328 6.332 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.605 -5.867 8.144 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.285 -7.412 8.618 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.649 -6.198 5.066 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.128 -7.104 4.876 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.196 -5.698 5.965 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.076 -5.844 7.918 1.00 0.00 H new ATOM 0 HD12 ILE A 2 18.000 -7.229 6.803 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.310 -5.661 6.322 1.00 0.00 H new ATOM 27 N LEU A 3 13.225 -9.807 5.966 1.00 0.00 N ATOM 28 CA LEU A 3 12.322 -10.391 4.978 1.00 0.00 C ATOM 29 C LEU A 3 10.973 -10.636 5.612 1.00 0.00 C ATOM 30 O LEU A 3 9.988 -10.228 5.021 1.00 0.00 O ATOM 31 CB LEU A 3 12.837 -11.727 4.370 1.00 0.00 C ATOM 32 CG LEU A 3 14.099 -11.584 3.464 1.00 0.00 C ATOM 33 CD1 LEU A 3 14.667 -12.994 3.138 1.00 0.00 C ATOM 34 CD2 LEU A 3 13.794 -10.832 2.133 1.00 0.00 C ATOM 0 H LEU A 3 14.067 -10.348 6.162 1.00 0.00 H new ATOM 0 HA LEU A 3 12.257 -9.672 4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.065 -12.417 5.183 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.035 -12.178 3.785 1.00 0.00 H new ATOM 0 HG LEU A 3 14.830 -10.994 4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.549 -12.894 2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.941 -13.499 4.064 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.910 -13.579 2.616 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.705 -10.759 1.539 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.037 -11.379 1.571 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.426 -9.831 2.357 1.00 0.00 H new ATOM 46 N SER A 4 10.889 -11.289 6.794 1.00 0.00 N ATOM 47 CA SER A 4 9.573 -11.569 7.375 1.00 0.00 C ATOM 48 C SER A 4 8.696 -10.336 7.348 1.00 0.00 C ATOM 49 O SER A 4 7.528 -10.441 7.009 1.00 0.00 O ATOM 50 CB SER A 4 9.649 -12.080 8.839 1.00 0.00 C ATOM 51 OG SER A 4 10.121 -11.066 9.741 1.00 0.00 O ATOM 0 H SER A 4 11.686 -11.617 7.339 1.00 0.00 H new ATOM 0 HA SER A 4 9.144 -12.359 6.758 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.662 -12.417 9.157 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.311 -12.944 8.887 1.00 0.00 H new ATOM 0 HG SER A 4 10.832 -10.549 9.308 1.00 0.00 H new ATOM 57 N SER A 5 9.255 -9.153 7.691 1.00 0.00 N ATOM 58 CA SER A 5 8.461 -7.929 7.649 1.00 0.00 C ATOM 59 C SER A 5 8.225 -7.524 6.212 1.00 0.00 C ATOM 60 O SER A 5 7.104 -7.186 5.870 1.00 0.00 O ATOM 61 CB SER A 5 9.164 -6.754 8.385 1.00 0.00 C ATOM 62 OG SER A 5 9.288 -7.014 9.793 1.00 0.00 O ATOM 0 H SER A 5 10.223 -9.032 7.989 1.00 0.00 H new ATOM 0 HA SER A 5 7.517 -8.137 8.153 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.153 -6.593 7.955 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.597 -5.836 8.232 1.00 0.00 H new ATOM 0 HG SER A 5 9.735 -6.258 10.227 1.00 0.00 H new ATOM 68 N PHE A 6 9.268 -7.538 5.352 1.00 0.00 N ATOM 69 CA PHE A 6 9.110 -7.012 3.996 1.00 0.00 C ATOM 70 C PHE A 6 8.080 -7.836 3.253 1.00 0.00 C ATOM 71 O PHE A 6 7.135 -7.274 2.722 1.00 0.00 O ATOM 72 CB PHE A 6 10.464 -6.951 3.229 1.00 0.00 C ATOM 73 CG PHE A 6 10.469 -5.802 2.210 1.00 0.00 C ATOM 74 CD1 PHE A 6 10.624 -4.485 2.666 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.330 -6.040 0.837 1.00 0.00 C ATOM 76 CE1 PHE A 6 10.657 -3.420 1.762 1.00 0.00 C ATOM 77 CE2 PHE A 6 10.367 -4.974 -0.068 1.00 0.00 C ATOM 78 CZ PHE A 6 10.531 -3.665 0.391 1.00 0.00 C ATOM 0 H PHE A 6 10.197 -7.898 5.571 1.00 0.00 H new ATOM 0 HA PHE A 6 8.757 -5.983 4.063 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.281 -6.817 3.937 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.638 -7.897 2.716 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.719 -4.292 3.724 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.194 -7.049 0.476 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.780 -2.409 2.122 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.268 -5.164 -1.127 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.560 -2.845 -0.311 1.00 0.00 H new ATOM 88 N LYS A 7 8.231 -9.180 3.222 1.00 0.00 N ATOM 89 CA LYS A 7 7.218 -10.028 2.592 1.00 0.00 C ATOM 90 C LYS A 7 5.899 -9.938 3.325 1.00 0.00 C ATOM 91 O LYS A 7 4.886 -10.191 2.696 1.00 0.00 O ATOM 92 CB LYS A 7 7.675 -11.512 2.464 1.00 0.00 C ATOM 93 CG LYS A 7 7.697 -12.303 3.806 1.00 0.00 C ATOM 94 CD LYS A 7 6.359 -13.025 4.140 1.00 0.00 C ATOM 95 CE LYS A 7 6.441 -13.777 5.497 1.00 0.00 C ATOM 96 NZ LYS A 7 5.181 -14.494 5.798 1.00 0.00 N ATOM 0 H LYS A 7 9.026 -9.682 3.617 1.00 0.00 H new ATOM 0 HA LYS A 7 7.081 -9.647 1.580 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.011 -12.024 1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.674 -11.534 2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.497 -13.043 3.766 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.939 -11.616 4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.550 -12.296 4.175 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.117 -13.731 3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.267 -14.487 5.471 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.656 -13.067 6.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.270 -14.985 6.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.397 -13.813 5.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.989 -15.189 5.048 1.00 0.00 H new ATOM 110 N GLY A 8 5.868 -9.598 4.636 1.00 0.00 N ATOM 111 CA GLY A 8 4.592 -9.424 5.332 1.00 0.00 C ATOM 112 C GLY A 8 4.027 -8.023 5.219 1.00 0.00 C ATOM 113 O GLY A 8 2.993 -7.792 5.827 1.00 0.00 O ATOM 0 H GLY A 8 6.696 -9.444 5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.868 -10.132 4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.726 -9.669 6.386 1.00 0.00 H new ATOM 117 N VAL A 9 4.662 -7.079 4.479 1.00 0.00 N ATOM 118 CA VAL A 9 4.170 -5.697 4.407 1.00 0.00 C ATOM 119 C VAL A 9 4.321 -5.148 3.000 1.00 0.00 C ATOM 120 O VAL A 9 3.332 -4.727 2.419 1.00 0.00 O ATOM 121 CB VAL A 9 4.921 -4.793 5.431 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.512 -3.301 5.270 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.651 -5.256 6.891 1.00 0.00 C ATOM 0 H VAL A 9 5.505 -7.255 3.933 1.00 0.00 H new ATOM 0 HA VAL A 9 3.110 -5.698 4.663 1.00 0.00 H new ATOM 0 HB VAL A 9 5.987 -4.888 5.224 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.052 -2.695 5.998 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.757 -2.963 4.263 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.440 -3.198 5.436 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.187 -4.607 7.583 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.582 -5.203 7.098 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.994 -6.283 7.016 1.00 0.00 H new ATOM 133 N ALA A 10 5.546 -5.124 2.425 1.00 0.00 N ATOM 134 CA ALA A 10 5.709 -4.618 1.064 1.00 0.00 C ATOM 135 C ALA A 10 5.004 -5.472 0.031 1.00 0.00 C ATOM 136 O ALA A 10 4.753 -4.954 -1.045 1.00 0.00 O ATOM 137 CB ALA A 10 7.208 -4.555 0.670 1.00 0.00 C ATOM 0 H ALA A 10 6.405 -5.441 2.875 1.00 0.00 H new ATOM 0 HA ALA A 10 5.264 -3.623 1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.301 -4.175 -0.347 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.737 -3.892 1.355 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.641 -5.554 0.725 1.00 0.00 H new ATOM 143 N LYS A 11 4.696 -6.764 0.299 1.00 0.00 N ATOM 144 CA LYS A 11 4.123 -7.630 -0.737 1.00 0.00 C ATOM 145 C LYS A 11 3.121 -6.976 -1.671 1.00 0.00 C ATOM 146 O LYS A 11 3.191 -7.260 -2.857 1.00 0.00 O ATOM 147 CB LYS A 11 3.517 -8.957 -0.187 1.00 0.00 C ATOM 148 CG LYS A 11 2.187 -8.825 0.614 1.00 0.00 C ATOM 149 CD LYS A 11 2.318 -8.051 1.955 1.00 0.00 C ATOM 150 CE LYS A 11 1.013 -8.048 2.799 1.00 0.00 C ATOM 151 NZ LYS A 11 -0.114 -7.351 2.134 1.00 0.00 N ATOM 0 H LYS A 11 4.834 -7.213 1.204 1.00 0.00 H new ATOM 0 HA LYS A 11 5.007 -7.858 -1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.346 -9.630 -1.027 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.258 -9.432 0.456 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.449 -8.322 -0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.801 -9.823 0.821 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.121 -8.494 2.544 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.607 -7.021 1.744 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.722 -9.077 3.008 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.210 -7.571 3.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.953 -7.384 2.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.147 -6.360 1.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.327 -7.819 1.230 1.00 0.00 H new ATOM 165 N GLY A 12 2.191 -6.117 -1.184 1.00 0.00 N ATOM 166 CA GLY A 12 1.193 -5.500 -2.062 1.00 0.00 C ATOM 167 C GLY A 12 1.420 -4.009 -2.135 1.00 0.00 C ATOM 168 O GLY A 12 0.460 -3.255 -2.162 1.00 0.00 O ATOM 0 H GLY A 12 2.120 -5.846 -0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.256 -5.935 -3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.190 -5.706 -1.687 1.00 0.00 H new ATOM 172 N VAL A 13 2.699 -3.570 -2.173 1.00 0.00 N ATOM 173 CA VAL A 13 2.988 -2.138 -2.173 1.00 0.00 C ATOM 174 C VAL A 13 2.485 -1.497 -3.444 1.00 0.00 C ATOM 175 O VAL A 13 1.973 -0.395 -3.361 1.00 0.00 O ATOM 176 CB VAL A 13 4.500 -1.820 -1.936 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.425 -2.288 -3.095 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.729 -0.303 -1.682 1.00 0.00 C ATOM 0 H VAL A 13 3.519 -4.176 -2.203 1.00 0.00 H new ATOM 0 HA VAL A 13 2.453 -1.706 -1.327 1.00 0.00 H new ATOM 0 HB VAL A 13 4.773 -2.390 -1.048 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.459 -2.034 -2.861 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.336 -3.367 -3.219 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.130 -1.791 -4.019 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.791 -0.117 -1.521 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.388 0.266 -2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.169 0.007 -0.800 1.00 0.00 H new ATOM 188 N ALA A 14 2.618 -2.144 -4.625 1.00 0.00 N ATOM 189 CA ALA A 14 2.298 -1.466 -5.882 1.00 0.00 C ATOM 190 C ALA A 14 1.034 -0.635 -5.792 1.00 0.00 C ATOM 191 O ALA A 14 1.105 0.565 -6.012 1.00 0.00 O ATOM 192 CB ALA A 14 2.183 -2.467 -7.063 1.00 0.00 C ATOM 0 H ALA A 14 2.936 -3.108 -4.724 1.00 0.00 H new ATOM 0 HA ALA A 14 3.131 -0.790 -6.072 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.945 -1.925 -7.978 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.130 -2.992 -7.189 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.394 -3.189 -6.853 1.00 0.00 H new ATOM 198 N LYS A 15 -0.131 -1.242 -5.468 1.00 0.00 N ATOM 199 CA LYS A 15 -1.374 -0.472 -5.383 1.00 0.00 C ATOM 200 C LYS A 15 -1.497 0.172 -4.021 1.00 0.00 C ATOM 201 O LYS A 15 -1.819 1.348 -3.947 1.00 0.00 O ATOM 202 CB LYS A 15 -2.605 -1.385 -5.647 1.00 0.00 C ATOM 203 CG LYS A 15 -3.942 -0.588 -5.633 1.00 0.00 C ATOM 204 CD LYS A 15 -5.197 -1.482 -5.855 1.00 0.00 C ATOM 205 CE LYS A 15 -5.263 -2.123 -7.269 1.00 0.00 C ATOM 206 NZ LYS A 15 -6.560 -2.802 -7.496 1.00 0.00 N ATOM 0 H LYS A 15 -0.228 -2.237 -5.267 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.347 0.306 -6.146 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.489 -1.879 -6.612 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.643 -2.168 -4.890 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.038 -0.071 -4.678 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.908 0.177 -6.408 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.206 -2.274 -5.106 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.093 -0.882 -5.695 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.117 -1.353 -8.026 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.450 -2.840 -7.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.571 -3.219 -8.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.687 -3.553 -6.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.333 -2.111 -7.411 1.00 0.00 H new ATOM 220 N ASP A 16 -1.260 -0.584 -2.925 1.00 0.00 N ATOM 221 CA ASP A 16 -1.521 -0.044 -1.590 1.00 0.00 C ATOM 222 C ASP A 16 -0.727 1.217 -1.318 1.00 0.00 C ATOM 223 O ASP A 16 -1.176 2.013 -0.509 1.00 0.00 O ATOM 224 CB ASP A 16 -1.239 -1.112 -0.497 1.00 0.00 C ATOM 225 CG ASP A 16 -1.828 -0.795 0.855 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.506 0.256 1.010 1.00 0.00 O ATOM 227 OD2 ASP A 16 -1.622 -1.622 1.785 1.00 0.00 O ATOM 0 H ASP A 16 -0.900 -1.538 -2.944 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.577 0.223 -1.555 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.632 -2.071 -0.834 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.160 -1.229 -0.391 1.00 0.00 H new ATOM 232 N LEU A 17 0.437 1.441 -1.973 1.00 0.00 N ATOM 233 CA LEU A 17 1.195 2.673 -1.733 1.00 0.00 C ATOM 234 C LEU A 17 0.264 3.838 -1.989 1.00 0.00 C ATOM 235 O LEU A 17 0.125 4.702 -1.139 1.00 0.00 O ATOM 236 CB LEU A 17 2.459 2.823 -2.636 1.00 0.00 C ATOM 237 CG LEU A 17 3.658 3.553 -1.963 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.836 3.686 -2.967 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.258 4.955 -1.434 1.00 0.00 C ATOM 0 H LEU A 17 0.854 0.802 -2.649 1.00 0.00 H new ATOM 0 HA LEU A 17 1.558 2.644 -0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.785 1.831 -2.949 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.181 3.367 -3.539 1.00 0.00 H new ATOM 0 HG LEU A 17 3.970 2.951 -1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.669 4.198 -2.485 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.156 2.694 -3.286 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.511 4.259 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.123 5.430 -0.972 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.906 5.570 -2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.463 4.852 -0.695 1.00 0.00 H new ATOM 251 N ALA A 18 -0.402 3.856 -3.168 1.00 0.00 N ATOM 252 CA ALA A 18 -1.368 4.917 -3.446 1.00 0.00 C ATOM 253 C ALA A 18 -2.432 4.903 -2.371 1.00 0.00 C ATOM 254 O ALA A 18 -2.823 5.966 -1.918 1.00 0.00 O ATOM 255 CB ALA A 18 -2.013 4.738 -4.844 1.00 0.00 C ATOM 0 H ALA A 18 -0.287 3.168 -3.912 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.851 5.876 -3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.727 5.543 -5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.237 4.766 -5.609 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.529 3.779 -4.886 1.00 0.00 H new ATOM 261 N GLY A 19 -2.898 3.714 -1.930 1.00 0.00 N ATOM 262 CA GLY A 19 -3.839 3.668 -0.815 1.00 0.00 C ATOM 263 C GLY A 19 -3.399 4.530 0.349 1.00 0.00 C ATOM 264 O GLY A 19 -4.268 5.095 0.993 1.00 0.00 O ATOM 0 H GLY A 19 -2.642 2.807 -2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.820 3.998 -1.157 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.949 2.637 -0.479 1.00 0.00 H new ATOM 268 N LYS A 20 -2.080 4.648 0.650 1.00 0.00 N ATOM 269 CA LYS A 20 -1.640 5.523 1.741 1.00 0.00 C ATOM 270 C LYS A 20 -1.495 6.949 1.248 1.00 0.00 C ATOM 271 O LYS A 20 -2.201 7.814 1.744 1.00 0.00 O ATOM 272 CB LYS A 20 -0.289 5.106 2.393 1.00 0.00 C ATOM 273 CG LYS A 20 -0.393 3.888 3.357 1.00 0.00 C ATOM 274 CD LYS A 20 -0.678 2.549 2.627 1.00 0.00 C ATOM 275 CE LYS A 20 -0.622 1.330 3.594 1.00 0.00 C ATOM 276 NZ LYS A 20 -1.789 1.253 4.504 1.00 0.00 N ATOM 0 H LYS A 20 -1.330 4.159 0.162 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.416 5.434 2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.425 4.870 1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.114 5.957 2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.537 3.797 3.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.185 4.074 4.082 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.661 2.594 2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.050 2.411 1.828 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.565 0.412 3.009 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.290 1.387 4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.693 0.422 5.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.833 2.114 5.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.661 1.169 3.944 1.00 0.00 H new ATOM 290 N LEU A 21 -0.573 7.235 0.299 1.00 0.00 N ATOM 291 CA LEU A 21 -0.314 8.632 -0.058 1.00 0.00 C ATOM 292 C LEU A 21 -1.575 9.250 -0.611 1.00 0.00 C ATOM 293 O LEU A 21 -1.926 10.348 -0.209 1.00 0.00 O ATOM 294 CB LEU A 21 0.816 8.818 -1.111 1.00 0.00 C ATOM 295 CG LEU A 21 2.236 8.375 -0.643 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.247 8.556 -1.810 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.740 9.153 0.606 1.00 0.00 C ATOM 0 H LEU A 21 -0.022 6.544 -0.209 1.00 0.00 H new ATOM 0 HA LEU A 21 0.014 9.119 0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.553 8.255 -2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.856 9.869 -1.396 1.00 0.00 H new ATOM 0 HG LEU A 21 2.162 7.326 -0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.240 8.246 -1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.937 7.945 -2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.274 9.604 -2.109 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.733 8.797 0.880 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.786 10.218 0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.054 8.990 1.437 1.00 0.00 H new ATOM 309 N LEU A 22 -2.262 8.541 -1.534 1.00 0.00 N ATOM 310 CA LEU A 22 -3.508 9.048 -2.099 1.00 0.00 C ATOM 311 C LEU A 22 -4.666 8.414 -1.365 1.00 0.00 C ATOM 312 O LEU A 22 -5.591 7.943 -2.006 1.00 0.00 O ATOM 313 CB LEU A 22 -3.533 8.761 -3.628 1.00 0.00 C ATOM 314 CG LEU A 22 -2.264 9.251 -4.389 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.406 8.928 -5.904 1.00 0.00 C ATOM 316 CD2 LEU A 22 -2.011 10.771 -4.194 1.00 0.00 C ATOM 0 H LEU A 22 -1.971 7.631 -1.892 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.589 10.128 -1.975 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.645 7.688 -3.783 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.411 9.239 -4.062 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.406 8.723 -3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.518 9.271 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.515 7.852 -6.038 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.285 9.434 -6.303 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.116 11.064 -4.743 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.867 11.333 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.872 10.984 -3.134 1.00 0.00 H new ATOM 328 N GLU A 23 -4.651 8.398 -0.011 1.00 0.00 N ATOM 329 CA GLU A 23 -5.800 7.866 0.716 1.00 0.00 C ATOM 330 C GLU A 23 -6.983 8.751 0.404 1.00 0.00 C ATOM 331 O GLU A 23 -8.046 8.236 0.097 1.00 0.00 O ATOM 332 CB GLU A 23 -5.562 7.807 2.251 1.00 0.00 C ATOM 333 CG GLU A 23 -6.733 7.110 2.994 1.00 0.00 C ATOM 334 CD GLU A 23 -6.516 7.105 4.487 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.363 6.847 4.926 1.00 0.00 O ATOM 336 OE2 GLU A 23 -7.500 7.356 5.238 1.00 0.00 O ATOM 0 H GLU A 23 -3.884 8.735 0.570 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.976 6.839 0.397 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.634 7.272 2.454 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.438 8.818 2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.668 7.621 2.763 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.833 6.085 2.636 1.00 0.00 H new ATOM 343 N THR A 24 -6.793 10.090 0.471 1.00 0.00 N ATOM 344 CA THR A 24 -7.884 11.025 0.205 1.00 0.00 C ATOM 345 C THR A 24 -8.712 10.688 -1.020 1.00 0.00 C ATOM 346 O THR A 24 -9.876 11.054 -1.017 1.00 0.00 O ATOM 347 CB THR A 24 -7.364 12.484 0.052 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.504 13.359 -0.044 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.452 12.652 -1.194 1.00 0.00 C ATOM 0 H THR A 24 -5.903 10.531 0.704 1.00 0.00 H new ATOM 0 HA THR A 24 -8.529 10.934 1.079 1.00 0.00 H new ATOM 0 HB THR A 24 -6.756 12.734 0.922 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.198 14.285 -0.140 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.113 13.686 -1.260 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.589 11.992 -1.105 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.013 12.396 -2.093 1.00 0.00 H new ATOM 357 N LEU A 25 -8.148 10.019 -2.056 1.00 0.00 N ATOM 358 CA LEU A 25 -8.918 9.709 -3.270 1.00 0.00 C ATOM 359 C LEU A 25 -8.761 8.275 -3.735 1.00 0.00 C ATOM 360 O LEU A 25 -9.773 7.663 -4.038 1.00 0.00 O ATOM 361 CB LEU A 25 -8.659 10.786 -4.369 1.00 0.00 C ATOM 362 CG LEU A 25 -7.218 10.833 -4.971 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.051 9.870 -6.183 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.863 12.272 -5.444 1.00 0.00 C ATOM 0 H LEU A 25 -7.182 9.692 -2.070 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.978 9.769 -3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.364 10.619 -5.183 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.885 11.765 -3.947 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.546 10.517 -4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.033 9.940 -6.565 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.250 8.847 -5.865 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.753 10.149 -6.969 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.855 12.280 -5.859 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.573 12.589 -6.208 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.912 12.956 -4.597 1.00 0.00 H new ATOM 376 N LYS A 26 -7.546 7.677 -3.820 1.00 0.00 N ATOM 377 CA LYS A 26 -7.451 6.308 -4.321 1.00 0.00 C ATOM 378 C LYS A 26 -8.218 5.400 -3.391 1.00 0.00 C ATOM 379 O LYS A 26 -9.068 4.660 -3.860 1.00 0.00 O ATOM 380 CB LYS A 26 -5.984 5.804 -4.426 1.00 0.00 C ATOM 381 CG LYS A 26 -5.857 4.402 -5.097 1.00 0.00 C ATOM 382 CD LYS A 26 -5.959 4.467 -6.647 1.00 0.00 C ATOM 383 CE LYS A 26 -5.531 3.142 -7.345 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.455 2.017 -7.075 1.00 0.00 N ATOM 0 H LYS A 26 -6.660 8.110 -3.557 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.869 6.295 -5.328 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.400 6.526 -4.997 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.550 5.761 -3.427 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.903 3.956 -4.818 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.639 3.748 -4.713 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.985 4.703 -6.928 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.333 5.281 -7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.474 3.307 -8.421 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.530 2.870 -7.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.117 1.165 -7.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.491 1.836 -6.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.407 2.259 -7.418 1.00 0.00 H new ATOM 398 N CYS A 27 -7.926 5.446 -2.071 1.00 0.00 N ATOM 399 CA CYS A 27 -8.575 4.513 -1.157 1.00 0.00 C ATOM 400 C CYS A 27 -10.075 4.657 -1.227 1.00 0.00 C ATOM 401 O CYS A 27 -10.756 3.649 -1.133 1.00 0.00 O ATOM 402 CB CYS A 27 -8.131 4.699 0.314 1.00 0.00 C ATOM 403 SG CYS A 27 -8.917 3.426 1.356 1.00 0.00 S ATOM 0 H CYS A 27 -7.270 6.097 -1.639 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.270 3.518 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.046 4.626 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.408 5.693 0.665 1.00 0.00 H new ATOM 408 N LYS A 28 -10.618 5.884 -1.391 1.00 0.00 N ATOM 409 CA LYS A 28 -12.071 6.019 -1.489 1.00 0.00 C ATOM 410 C LYS A 28 -12.521 5.365 -2.777 1.00 0.00 C ATOM 411 O LYS A 28 -13.507 4.643 -2.760 1.00 0.00 O ATOM 412 CB LYS A 28 -12.563 7.496 -1.489 1.00 0.00 C ATOM 413 CG LYS A 28 -12.583 8.163 -0.083 1.00 0.00 C ATOM 414 CD LYS A 28 -11.183 8.240 0.583 1.00 0.00 C ATOM 415 CE LYS A 28 -11.171 9.008 1.935 1.00 0.00 C ATOM 416 NZ LYS A 28 -11.599 10.423 1.826 1.00 0.00 N ATOM 0 H LYS A 28 -10.091 6.755 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.498 5.542 -0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.920 8.081 -2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.568 7.532 -1.910 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.990 9.170 -0.173 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.256 7.604 0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.814 7.228 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.490 8.724 -0.105 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.825 8.494 2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.164 8.974 2.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.314 10.939 2.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.150 10.858 0.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.633 10.466 1.723 1.00 0.00 H new ATOM 430 N ILE A 29 -11.816 5.614 -3.904 1.00 0.00 N ATOM 431 CA ILE A 29 -12.265 5.076 -5.188 1.00 0.00 C ATOM 432 C ILE A 29 -12.255 3.563 -5.117 1.00 0.00 C ATOM 433 O ILE A 29 -13.319 2.969 -5.200 1.00 0.00 O ATOM 434 CB ILE A 29 -11.433 5.642 -6.383 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.731 7.165 -6.572 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.726 4.847 -7.687 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.637 7.913 -7.382 1.00 0.00 C ATOM 0 H ILE A 29 -10.960 6.168 -3.943 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.287 5.401 -5.381 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.373 5.525 -6.157 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.689 7.280 -7.078 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.830 7.632 -5.592 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.135 5.259 -8.505 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.463 3.799 -7.541 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.786 4.924 -7.930 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.908 8.965 -7.475 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.681 7.829 -6.866 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.553 7.471 -8.375 1.00 0.00 H new ATOM 449 N THR A 30 -11.079 2.910 -4.967 1.00 0.00 N ATOM 450 CA THR A 30 -11.063 1.446 -4.929 1.00 0.00 C ATOM 451 C THR A 30 -11.758 0.905 -3.700 1.00 0.00 C ATOM 452 O THR A 30 -12.208 -0.229 -3.745 1.00 0.00 O ATOM 453 CB THR A 30 -9.630 0.840 -5.018 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.683 -0.584 -5.223 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.790 1.073 -3.736 1.00 0.00 C ATOM 0 H THR A 30 -10.168 3.360 -4.874 1.00 0.00 H new ATOM 0 HA THR A 30 -11.611 1.137 -5.819 1.00 0.00 H new ATOM 0 HB THR A 30 -9.160 1.350 -5.859 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.421 -0.962 -4.701 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.803 0.627 -3.862 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.685 2.143 -3.559 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.290 0.612 -2.884 1.00 0.00 H new ATOM 463 N GLY A 31 -11.847 1.678 -2.593 1.00 0.00 N ATOM 464 CA GLY A 31 -12.416 1.138 -1.360 1.00 0.00 C ATOM 465 C GLY A 31 -11.358 0.300 -0.684 1.00 0.00 C ATOM 466 O GLY A 31 -11.598 -0.871 -0.433 1.00 0.00 O ATOM 0 H GLY A 31 -11.539 2.649 -2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.739 1.946 -0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.297 0.535 -1.579 1.00 0.00 H new ATOM 470 N CYS A 32 -10.174 0.889 -0.391 1.00 0.00 N ATOM 471 CA CYS A 32 -9.092 0.110 0.207 1.00 0.00 C ATOM 472 C CYS A 32 -9.496 -0.330 1.590 1.00 0.00 C ATOM 473 O CYS A 32 -8.665 -0.661 2.419 1.00 0.00 O ATOM 474 CB CYS A 32 -7.712 0.833 0.209 1.00 0.00 C ATOM 475 SG CYS A 32 -7.467 2.019 1.579 1.00 0.00 S ATOM 0 H CYS A 32 -9.958 1.872 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.940 -0.764 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.924 0.081 0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.594 1.363 -0.736 1.00 0.00 H new