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+ -111:sc= 0.198 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -56:sc= 0.504 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+ -166:sc= 0.789 (180deg=0.678) USER MOD Single : A 24 THR OG1 : rot -25:sc= 0.0511 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.193 -10.539 11.457 1.00 0.00 N ATOM 2 CA GLY A 1 14.118 -10.473 10.337 1.00 0.00 C ATOM 3 C GLY A 1 13.798 -9.280 9.472 1.00 0.00 C ATOM 4 O GLY A 1 12.766 -8.661 9.677 1.00 0.00 O ATOM 0 H1 GLY A 1 13.701 -10.330 12.340 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.433 -9.842 11.321 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.782 -11.493 11.512 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.142 -10.402 10.704 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.054 -11.388 9.747 1.00 0.00 H new ATOM 8 N ILE A 2 14.671 -8.956 8.492 1.00 0.00 N ATOM 9 CA ILE A 2 14.382 -7.841 7.591 1.00 0.00 C ATOM 10 C ILE A 2 13.409 -8.350 6.551 1.00 0.00 C ATOM 11 O ILE A 2 12.377 -7.727 6.352 1.00 0.00 O ATOM 12 CB ILE A 2 15.675 -7.250 6.948 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.633 -6.720 8.059 1.00 0.00 C ATOM 14 CG2 ILE A 2 15.303 -6.132 5.936 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.982 -6.176 7.516 1.00 0.00 C ATOM 0 H ILE A 2 15.552 -9.439 8.315 1.00 0.00 H new ATOM 0 HA ILE A 2 13.942 -7.013 8.147 1.00 0.00 H new ATOM 0 HB ILE A 2 16.199 -8.035 6.403 1.00 0.00 H new ATOM 0 HG12 ILE A 2 16.129 -5.928 8.613 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.835 -7.525 8.766 1.00 0.00 H new ATOM 0 HG21 ILE A 2 16.212 -5.726 5.492 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.671 -6.547 5.151 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.765 -5.337 6.453 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.594 -5.826 8.347 1.00 0.00 H new ATOM 0 HD12 ILE A 2 18.508 -6.971 6.987 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.792 -5.349 6.832 1.00 0.00 H new ATOM 27 N LEU A 3 13.715 -9.481 5.872 1.00 0.00 N ATOM 28 CA LEU A 3 12.798 -9.986 4.851 1.00 0.00 C ATOM 29 C LEU A 3 11.422 -10.207 5.433 1.00 0.00 C ATOM 30 O LEU A 3 10.459 -9.974 4.721 1.00 0.00 O ATOM 31 CB LEU A 3 13.344 -11.248 4.117 1.00 0.00 C ATOM 32 CG LEU A 3 13.436 -12.543 4.985 1.00 0.00 C ATOM 33 CD1 LEU A 3 12.115 -13.366 4.956 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.596 -13.451 4.486 1.00 0.00 C ATOM 0 H LEU A 3 14.559 -10.036 6.012 1.00 0.00 H new ATOM 0 HA LEU A 3 12.715 -9.219 4.081 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.705 -11.452 3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.337 -11.020 3.729 1.00 0.00 H new ATOM 0 HG LEU A 3 13.621 -12.219 6.009 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.228 -14.257 5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.298 -12.757 5.343 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.893 -13.661 3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.646 -14.349 5.102 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.417 -13.732 3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.539 -12.909 4.558 1.00 0.00 H new ATOM 46 N SER A 4 11.291 -10.644 6.710 1.00 0.00 N ATOM 47 CA SER A 4 9.954 -10.845 7.267 1.00 0.00 C ATOM 48 C SER A 4 9.168 -9.559 7.162 1.00 0.00 C ATOM 49 O SER A 4 7.992 -9.608 6.834 1.00 0.00 O ATOM 50 CB SER A 4 9.954 -11.311 8.749 1.00 0.00 C ATOM 51 OG SER A 4 10.347 -10.268 9.654 1.00 0.00 O ATOM 0 H SER A 4 12.065 -10.853 7.341 1.00 0.00 H new ATOM 0 HA SER A 4 9.497 -11.644 6.683 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.957 -11.662 9.016 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.631 -12.158 8.860 1.00 0.00 H new ATOM 0 HG SER A 4 11.225 -9.921 9.392 1.00 0.00 H new ATOM 57 N SER A 5 9.808 -8.398 7.434 1.00 0.00 N ATOM 58 CA SER A 5 9.086 -7.133 7.351 1.00 0.00 C ATOM 59 C SER A 5 8.710 -6.872 5.912 1.00 0.00 C ATOM 60 O SER A 5 7.544 -6.609 5.660 1.00 0.00 O ATOM 61 CB SER A 5 9.902 -5.930 7.898 1.00 0.00 C ATOM 62 OG SER A 5 10.138 -6.053 9.311 1.00 0.00 O ATOM 0 H SER A 5 10.789 -8.322 7.703 1.00 0.00 H new ATOM 0 HA SER A 5 8.198 -7.225 7.977 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.855 -5.867 7.373 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.365 -5.003 7.697 1.00 0.00 H new ATOM 0 HG SER A 5 10.655 -5.282 9.625 1.00 0.00 H new ATOM 68 N PHE A 6 9.665 -6.929 4.953 1.00 0.00 N ATOM 69 CA PHE A 6 9.307 -6.597 3.578 1.00 0.00 C ATOM 70 C PHE A 6 8.253 -7.554 3.070 1.00 0.00 C ATOM 71 O PHE A 6 7.203 -7.087 2.663 1.00 0.00 O ATOM 72 CB PHE A 6 10.495 -6.571 2.577 1.00 0.00 C ATOM 73 CG PHE A 6 11.458 -5.394 2.809 1.00 0.00 C ATOM 74 CD1 PHE A 6 10.998 -4.072 2.742 1.00 0.00 C ATOM 75 CD2 PHE A 6 12.815 -5.622 3.069 1.00 0.00 C ATOM 76 CE1 PHE A 6 11.862 -3.000 2.977 1.00 0.00 C ATOM 77 CE2 PHE A 6 13.693 -4.550 3.252 1.00 0.00 C ATOM 78 CZ PHE A 6 13.215 -3.238 3.231 1.00 0.00 C ATOM 0 H PHE A 6 10.639 -7.190 5.106 1.00 0.00 H new ATOM 0 HA PHE A 6 8.929 -5.576 3.624 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.049 -7.506 2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.104 -6.517 1.561 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.962 -3.880 2.506 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.186 -6.634 3.129 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.485 -1.988 2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.745 -4.737 3.410 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.887 -2.412 3.410 1.00 0.00 H new ATOM 88 N LYS A 7 8.468 -8.888 3.068 1.00 0.00 N ATOM 89 CA LYS A 7 7.425 -9.764 2.531 1.00 0.00 C ATOM 90 C LYS A 7 6.142 -9.577 3.306 1.00 0.00 C ATOM 91 O LYS A 7 5.082 -9.763 2.733 1.00 0.00 O ATOM 92 CB LYS A 7 7.856 -11.252 2.390 1.00 0.00 C ATOM 93 CG LYS A 7 7.897 -12.083 3.705 1.00 0.00 C ATOM 94 CD LYS A 7 6.503 -12.598 4.174 1.00 0.00 C ATOM 95 CE LYS A 7 6.590 -13.701 5.269 1.00 0.00 C ATOM 96 NZ LYS A 7 7.019 -15.022 4.748 1.00 0.00 N ATOM 0 H LYS A 7 9.307 -9.354 3.413 1.00 0.00 H new ATOM 0 HA LYS A 7 7.242 -9.458 1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.173 -11.742 1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.846 -11.280 1.936 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.559 -12.937 3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.332 -11.471 4.496 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.924 -11.759 4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.961 -12.991 3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.289 -13.380 6.042 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.615 -13.807 5.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.055 -15.708 5.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.341 -15.349 4.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.962 -14.936 4.318 1.00 0.00 H new ATOM 110 N GLY A 8 6.190 -9.199 4.604 1.00 0.00 N ATOM 111 CA GLY A 8 4.947 -8.914 5.317 1.00 0.00 C ATOM 112 C GLY A 8 4.262 -7.682 4.768 1.00 0.00 C ATOM 113 O GLY A 8 3.042 -7.669 4.724 1.00 0.00 O ATOM 0 H GLY A 8 7.044 -9.090 5.151 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.277 -9.770 5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.159 -8.772 6.377 1.00 0.00 H new ATOM 117 N VAL A 9 5.032 -6.638 4.374 1.00 0.00 N ATOM 118 CA VAL A 9 4.448 -5.358 3.963 1.00 0.00 C ATOM 119 C VAL A 9 4.616 -5.143 2.470 1.00 0.00 C ATOM 120 O VAL A 9 3.620 -5.017 1.774 1.00 0.00 O ATOM 121 CB VAL A 9 5.104 -4.220 4.805 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.595 -2.820 4.365 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.832 -4.445 6.319 1.00 0.00 C ATOM 0 H VAL A 9 6.051 -6.666 4.336 1.00 0.00 H new ATOM 0 HA VAL A 9 3.375 -5.355 4.152 1.00 0.00 H new ATOM 0 HB VAL A 9 6.179 -4.252 4.629 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.073 -2.052 4.973 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.840 -2.657 3.315 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.514 -2.768 4.498 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.295 -3.644 6.895 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.757 -4.447 6.499 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.253 -5.403 6.626 1.00 0.00 H new ATOM 133 N ALA A 10 5.867 -5.088 1.958 1.00 0.00 N ATOM 134 CA ALA A 10 6.096 -4.831 0.537 1.00 0.00 C ATOM 135 C ALA A 10 5.249 -5.702 -0.364 1.00 0.00 C ATOM 136 O ALA A 10 4.829 -5.218 -1.403 1.00 0.00 O ATOM 137 CB ALA A 10 7.575 -5.070 0.136 1.00 0.00 C ATOM 0 H ALA A 10 6.716 -5.218 2.508 1.00 0.00 H new ATOM 0 HA ALA A 10 5.822 -3.785 0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.701 -4.868 -0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.220 -4.405 0.711 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.845 -6.106 0.343 1.00 0.00 H new ATOM 143 N LYS A 11 5.012 -6.983 0.003 1.00 0.00 N ATOM 144 CA LYS A 11 4.317 -7.907 -0.896 1.00 0.00 C ATOM 145 C LYS A 11 3.163 -7.311 -1.677 1.00 0.00 C ATOM 146 O LYS A 11 3.021 -7.675 -2.835 1.00 0.00 O ATOM 147 CB LYS A 11 3.808 -9.182 -0.163 1.00 0.00 C ATOM 148 CG LYS A 11 2.776 -8.877 0.963 1.00 0.00 C ATOM 149 CD LYS A 11 2.258 -10.162 1.679 1.00 0.00 C ATOM 150 CE LYS A 11 0.901 -10.691 1.128 1.00 0.00 C ATOM 151 NZ LYS A 11 0.920 -11.039 -0.312 1.00 0.00 N ATOM 0 H LYS A 11 5.289 -7.385 0.898 1.00 0.00 H new ATOM 0 HA LYS A 11 5.093 -8.166 -1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.353 -9.853 -0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.659 -9.709 0.268 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.235 -8.217 1.700 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.929 -8.339 0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.008 -10.947 1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.150 -9.954 2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.610 -11.573 1.699 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.134 -9.935 1.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.019 -11.382 -0.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.166 -10.196 -0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.626 -11.784 -0.480 1.00 0.00 H new ATOM 165 N GLY A 12 2.332 -6.419 -1.086 1.00 0.00 N ATOM 166 CA GLY A 12 1.175 -5.878 -1.803 1.00 0.00 C ATOM 167 C GLY A 12 1.262 -4.374 -1.867 1.00 0.00 C ATOM 168 O GLY A 12 0.244 -3.711 -1.738 1.00 0.00 O ATOM 0 H GLY A 12 2.445 -6.071 -0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.136 -6.291 -2.811 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.254 -6.176 -1.301 1.00 0.00 H new ATOM 172 N VAL A 13 2.481 -3.825 -2.070 1.00 0.00 N ATOM 173 CA VAL A 13 2.644 -2.373 -2.083 1.00 0.00 C ATOM 174 C VAL A 13 2.161 -1.792 -3.389 1.00 0.00 C ATOM 175 O VAL A 13 1.613 -0.705 -3.350 1.00 0.00 O ATOM 176 CB VAL A 13 4.104 -1.932 -1.762 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.101 -2.211 -2.922 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.171 -0.431 -1.368 1.00 0.00 C ATOM 0 H VAL A 13 3.338 -4.357 -2.222 1.00 0.00 H new ATOM 0 HA VAL A 13 2.022 -1.972 -1.282 1.00 0.00 H new ATOM 0 HB VAL A 13 4.411 -2.544 -0.914 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.098 -1.880 -2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.121 -3.280 -3.135 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.784 -1.669 -3.813 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.204 -0.158 -1.151 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.800 0.178 -2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.557 -0.259 -0.484 1.00 0.00 H new ATOM 188 N ALA A 14 2.350 -2.471 -4.545 1.00 0.00 N ATOM 189 CA ALA A 14 1.983 -1.871 -5.829 1.00 0.00 C ATOM 190 C ALA A 14 0.695 -1.078 -5.752 1.00 0.00 C ATOM 191 O ALA A 14 0.683 0.070 -6.168 1.00 0.00 O ATOM 192 CB ALA A 14 1.835 -2.953 -6.933 1.00 0.00 C ATOM 0 H ALA A 14 2.745 -3.410 -4.606 1.00 0.00 H new ATOM 0 HA ALA A 14 2.795 -1.190 -6.083 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.562 -2.477 -7.875 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.781 -3.481 -7.054 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.058 -3.662 -6.646 1.00 0.00 H new ATOM 198 N LYS A 15 -0.394 -1.677 -5.216 1.00 0.00 N ATOM 199 CA LYS A 15 -1.674 -0.967 -5.134 1.00 0.00 C ATOM 200 C LYS A 15 -1.775 -0.187 -3.841 1.00 0.00 C ATOM 201 O LYS A 15 -2.150 0.975 -3.879 1.00 0.00 O ATOM 202 CB LYS A 15 -2.842 -1.986 -5.255 1.00 0.00 C ATOM 203 CG LYS A 15 -4.228 -1.293 -5.378 1.00 0.00 C ATOM 204 CD LYS A 15 -5.353 -2.340 -5.606 1.00 0.00 C ATOM 205 CE LYS A 15 -6.740 -1.666 -5.792 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.802 -2.666 -6.048 1.00 0.00 N ATOM 0 H LYS A 15 -0.406 -2.627 -4.845 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.737 -0.254 -5.956 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.678 -2.620 -6.127 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.842 -2.639 -4.382 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.435 -0.722 -4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.212 -0.584 -6.206 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.119 -2.939 -6.486 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.392 -3.023 -4.757 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.988 -1.091 -4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.695 -0.962 -6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.714 -2.181 -6.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.577 -3.198 -6.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.862 -3.323 -5.244 1.00 0.00 H new ATOM 220 N ASP A 16 -1.450 -0.806 -2.682 1.00 0.00 N ATOM 221 CA ASP A 16 -1.609 -0.111 -1.403 1.00 0.00 C ATOM 222 C ASP A 16 -0.846 1.196 -1.352 1.00 0.00 C ATOM 223 O ASP A 16 -1.286 2.088 -0.644 1.00 0.00 O ATOM 224 CB ASP A 16 -1.132 -1.001 -0.224 1.00 0.00 C ATOM 225 CG ASP A 16 -1.383 -0.326 1.099 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.580 -0.153 1.452 1.00 0.00 O ATOM 227 OD2 ASP A 16 -0.393 0.035 1.792 1.00 0.00 O ATOM 0 H ASP A 16 -1.087 -1.757 -2.615 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.674 0.103 -1.310 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.653 -1.958 -0.252 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.068 -1.214 -0.332 1.00 0.00 H new ATOM 232 N LEU A 17 0.288 1.332 -2.078 1.00 0.00 N ATOM 233 CA LEU A 17 1.057 2.580 -2.037 1.00 0.00 C ATOM 234 C LEU A 17 0.101 3.720 -2.310 1.00 0.00 C ATOM 235 O LEU A 17 0.023 4.654 -1.525 1.00 0.00 O ATOM 236 CB LEU A 17 2.240 2.639 -3.063 1.00 0.00 C ATOM 237 CG LEU A 17 3.562 3.208 -2.466 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.730 3.073 -3.484 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.392 4.693 -2.057 1.00 0.00 C ATOM 0 H LEU A 17 0.677 0.608 -2.682 1.00 0.00 H new ATOM 0 HA LEU A 17 1.516 2.648 -1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.427 1.636 -3.446 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.942 3.254 -3.912 1.00 0.00 H new ATOM 0 HG LEU A 17 3.800 2.626 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.643 3.477 -3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.879 2.021 -3.729 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.488 3.626 -4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.329 5.066 -1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.122 5.283 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.606 4.776 -1.307 1.00 0.00 H new ATOM 251 N ALA A 18 -0.653 3.632 -3.430 1.00 0.00 N ATOM 252 CA ALA A 18 -1.649 4.660 -3.722 1.00 0.00 C ATOM 253 C ALA A 18 -2.680 4.654 -2.617 1.00 0.00 C ATOM 254 O ALA A 18 -3.014 5.711 -2.108 1.00 0.00 O ATOM 255 CB ALA A 18 -2.326 4.414 -5.094 1.00 0.00 C ATOM 0 H ALA A 18 -0.588 2.882 -4.119 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.158 5.632 -3.773 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.062 5.196 -5.282 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.571 4.430 -5.880 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.822 3.443 -5.086 1.00 0.00 H new ATOM 261 N GLY A 19 -3.188 3.469 -2.210 1.00 0.00 N ATOM 262 CA GLY A 19 -4.161 3.428 -1.121 1.00 0.00 C ATOM 263 C GLY A 19 -3.747 4.224 0.098 1.00 0.00 C ATOM 264 O GLY A 19 -4.635 4.680 0.799 1.00 0.00 O ATOM 0 H GLY A 19 -2.945 2.563 -2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.116 3.808 -1.485 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.322 2.390 -0.829 1.00 0.00 H new ATOM 268 N LYS A 20 -2.432 4.395 0.388 1.00 0.00 N ATOM 269 CA LYS A 20 -2.008 5.124 1.586 1.00 0.00 C ATOM 270 C LYS A 20 -1.613 6.548 1.256 1.00 0.00 C ATOM 271 O LYS A 20 -2.254 7.454 1.768 1.00 0.00 O ATOM 272 CB LYS A 20 -0.862 4.362 2.308 1.00 0.00 C ATOM 273 CG LYS A 20 -1.325 2.983 2.864 1.00 0.00 C ATOM 274 CD LYS A 20 -2.198 3.092 4.150 1.00 0.00 C ATOM 275 CE LYS A 20 -2.584 1.711 4.753 1.00 0.00 C ATOM 276 NZ LYS A 20 -3.608 0.991 3.959 1.00 0.00 N ATOM 0 H LYS A 20 -1.668 4.041 -0.187 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.856 5.181 2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.035 4.212 1.614 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.483 4.973 3.128 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.892 2.461 2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.447 2.374 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.657 3.669 4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.108 3.646 3.917 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.690 1.092 4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.956 1.856 5.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.994 0.205 4.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.376 1.646 3.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.174 0.616 3.091 1.00 0.00 H new ATOM 290 N LEU A 21 -0.578 6.805 0.422 1.00 0.00 N ATOM 291 CA LEU A 21 -0.223 8.197 0.138 1.00 0.00 C ATOM 292 C LEU A 21 -1.412 8.889 -0.484 1.00 0.00 C ATOM 293 O LEU A 21 -1.687 10.021 -0.117 1.00 0.00 O ATOM 294 CB LEU A 21 0.985 8.376 -0.824 1.00 0.00 C ATOM 295 CG LEU A 21 2.358 7.899 -0.262 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.461 8.139 -1.333 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.765 8.614 1.058 1.00 0.00 C ATOM 0 H LEU A 21 -0.005 6.100 -0.041 1.00 0.00 H new ATOM 0 HA LEU A 21 0.067 8.629 1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.779 7.831 -1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.065 9.430 -1.088 1.00 0.00 H new ATOM 0 HG LEU A 21 2.255 6.839 -0.031 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.424 7.807 -0.945 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.220 7.577 -2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.513 9.202 -1.570 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.730 8.235 1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.838 9.687 0.883 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.013 8.421 1.823 1.00 0.00 H new ATOM 309 N LEU A 22 -2.128 8.217 -1.415 1.00 0.00 N ATOM 310 CA LEU A 22 -3.307 8.816 -2.033 1.00 0.00 C ATOM 311 C LEU A 22 -4.541 8.256 -1.362 1.00 0.00 C ATOM 312 O LEU A 22 -5.474 7.889 -2.056 1.00 0.00 O ATOM 313 CB LEU A 22 -3.276 8.566 -3.569 1.00 0.00 C ATOM 314 CG LEU A 22 -1.922 8.940 -4.245 1.00 0.00 C ATOM 315 CD1 LEU A 22 -1.990 8.624 -5.765 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.551 10.432 -4.026 1.00 0.00 C ATOM 0 H LEU A 22 -1.906 7.277 -1.742 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.320 9.897 -1.896 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.487 7.514 -3.760 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.075 9.141 -4.037 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.141 8.340 -3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.042 8.887 -6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.183 7.561 -5.907 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.793 9.203 -6.221 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.600 10.646 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.329 11.066 -4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.463 10.632 -2.958 1.00 0.00 H new ATOM 328 N GLU A 23 -4.586 8.186 -0.011 1.00 0.00 N ATOM 329 CA GLU A 23 -5.799 7.710 0.652 1.00 0.00 C ATOM 330 C GLU A 23 -6.901 8.706 0.374 1.00 0.00 C ATOM 331 O GLU A 23 -7.985 8.296 -0.010 1.00 0.00 O ATOM 332 CB GLU A 23 -5.595 7.550 2.184 1.00 0.00 C ATOM 333 CG GLU A 23 -6.850 6.975 2.889 1.00 0.00 C ATOM 334 CD GLU A 23 -6.576 6.804 4.362 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.875 5.821 4.725 1.00 0.00 O ATOM 336 OE2 GLU A 23 -7.054 7.648 5.168 1.00 0.00 O ATOM 0 H GLU A 23 -3.822 8.445 0.613 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.058 6.725 0.263 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.745 6.893 2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.349 8.519 2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.699 7.643 2.743 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.120 6.016 2.446 1.00 0.00 H new ATOM 343 N THR A 24 -6.625 10.019 0.552 1.00 0.00 N ATOM 344 CA THR A 24 -7.644 11.044 0.321 1.00 0.00 C ATOM 345 C THR A 24 -8.431 10.871 -0.962 1.00 0.00 C ATOM 346 O THR A 24 -9.558 11.343 -0.989 1.00 0.00 O ATOM 347 CB THR A 24 -7.024 12.473 0.317 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.052 13.474 0.196 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.033 12.675 -0.860 1.00 0.00 C ATOM 0 H THR A 24 -5.718 10.379 0.850 1.00 0.00 H new ATOM 0 HA THR A 24 -8.336 10.920 1.154 1.00 0.00 H new ATOM 0 HB THR A 24 -6.491 12.577 1.262 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.838 13.084 -0.240 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.625 13.685 -0.823 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.221 11.953 -0.780 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.556 12.529 -1.805 1.00 0.00 H new ATOM 357 N LEU A 25 -7.869 10.227 -2.016 1.00 0.00 N ATOM 358 CA LEU A 25 -8.591 10.067 -3.287 1.00 0.00 C ATOM 359 C LEU A 25 -8.608 8.634 -3.788 1.00 0.00 C ATOM 360 O LEU A 25 -9.668 8.187 -4.197 1.00 0.00 O ATOM 361 CB LEU A 25 -8.106 11.130 -4.320 1.00 0.00 C ATOM 362 CG LEU A 25 -6.630 11.001 -4.814 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.502 10.055 -6.044 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.054 12.393 -5.202 1.00 0.00 C ATOM 0 H LEU A 25 -6.934 9.819 -2.005 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.648 10.272 -3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.762 11.084 -5.190 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.232 12.118 -3.877 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.065 10.577 -3.984 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.458 9.997 -6.351 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.857 9.060 -5.776 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.101 10.445 -6.867 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.025 12.279 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.655 12.826 -6.002 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.077 13.051 -4.334 1.00 0.00 H new ATOM 376 N LYS A 26 -7.493 7.864 -3.785 1.00 0.00 N ATOM 377 CA LYS A 26 -7.549 6.498 -4.309 1.00 0.00 C ATOM 378 C LYS A 26 -8.530 5.693 -3.488 1.00 0.00 C ATOM 379 O LYS A 26 -9.447 5.126 -4.061 1.00 0.00 O ATOM 380 CB LYS A 26 -6.158 5.801 -4.299 1.00 0.00 C ATOM 381 CG LYS A 26 -6.141 4.422 -5.024 1.00 0.00 C ATOM 382 CD LYS A 26 -6.115 4.564 -6.574 1.00 0.00 C ATOM 383 CE LYS A 26 -5.796 3.228 -7.305 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.862 2.213 -7.155 1.00 0.00 N ATOM 0 H LYS A 26 -6.581 8.160 -3.437 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.873 6.553 -5.348 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.429 6.459 -4.772 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.839 5.662 -3.266 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.268 3.855 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.020 3.849 -4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.081 4.936 -6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.370 5.310 -6.852 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.641 3.429 -8.365 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.861 2.824 -6.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.591 1.347 -7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.995 1.995 -6.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.751 2.582 -7.549 1.00 0.00 H new ATOM 398 N CYS A 27 -8.362 5.634 -2.147 1.00 0.00 N ATOM 399 CA CYS A 27 -9.277 4.833 -1.334 1.00 0.00 C ATOM 400 C CYS A 27 -10.703 5.294 -1.500 1.00 0.00 C ATOM 401 O CYS A 27 -11.588 4.454 -1.478 1.00 0.00 O ATOM 402 CB CYS A 27 -8.947 4.877 0.180 1.00 0.00 C ATOM 403 SG CYS A 27 -7.492 3.835 0.523 1.00 0.00 S ATOM 0 H CYS A 27 -7.627 6.116 -1.629 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.153 3.812 -1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.752 5.904 0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.802 4.526 0.759 1.00 0.00 H new ATOM 408 N LYS A 28 -10.968 6.607 -1.661 1.00 0.00 N ATOM 409 CA LYS A 28 -12.353 7.034 -1.859 1.00 0.00 C ATOM 410 C LYS A 28 -12.841 6.464 -3.174 1.00 0.00 C ATOM 411 O LYS A 28 -13.977 6.022 -3.238 1.00 0.00 O ATOM 412 CB LYS A 28 -12.522 8.580 -1.848 1.00 0.00 C ATOM 413 CG LYS A 28 -12.553 9.184 -0.413 1.00 0.00 C ATOM 414 CD LYS A 28 -11.298 8.839 0.436 1.00 0.00 C ATOM 415 CE LYS A 28 -11.231 9.621 1.778 1.00 0.00 C ATOM 416 NZ LYS A 28 -12.370 9.334 2.681 1.00 0.00 N ATOM 0 H LYS A 28 -10.272 7.353 -1.658 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.946 6.660 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.703 9.032 -2.408 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.445 8.842 -2.365 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.645 10.268 -0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.442 8.823 0.105 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.292 7.769 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.403 9.054 -0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.300 9.374 2.289 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.204 10.690 1.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.266 9.885 3.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.260 9.595 2.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.384 8.320 2.910 1.00 0.00 H new ATOM 430 N ILE A 29 -12.000 6.459 -4.234 1.00 0.00 N ATOM 431 CA ILE A 29 -12.449 5.944 -5.527 1.00 0.00 C ATOM 432 C ILE A 29 -12.629 4.442 -5.431 1.00 0.00 C ATOM 433 O ILE A 29 -13.755 3.981 -5.530 1.00 0.00 O ATOM 434 CB ILE A 29 -11.496 6.376 -6.687 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.563 7.924 -6.884 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.851 5.622 -8.001 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.357 8.502 -7.674 1.00 0.00 C ATOM 0 H ILE A 29 -11.038 6.797 -4.213 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.416 6.383 -5.775 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.473 6.109 -6.422 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.485 8.176 -7.409 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.611 8.405 -5.907 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.175 5.938 -8.796 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.749 4.548 -7.843 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.878 5.851 -8.286 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.470 9.582 -7.773 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.433 8.281 -7.140 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.320 8.049 -8.665 1.00 0.00 H new ATOM 449 N THR A 30 -11.546 3.650 -5.254 1.00 0.00 N ATOM 450 CA THR A 30 -11.694 2.192 -5.277 1.00 0.00 C ATOM 451 C THR A 30 -12.471 1.670 -4.090 1.00 0.00 C ATOM 452 O THR A 30 -13.120 0.645 -4.232 1.00 0.00 O ATOM 453 CB THR A 30 -10.335 1.438 -5.375 1.00 0.00 C ATOM 454 OG1 THR A 30 -10.542 0.059 -5.730 1.00 0.00 O ATOM 455 CG2 THR A 30 -9.475 1.518 -4.084 1.00 0.00 C ATOM 0 H THR A 30 -10.596 3.988 -5.100 1.00 0.00 H new ATOM 0 HA THR A 30 -12.260 1.988 -6.186 1.00 0.00 H new ATOM 0 HB THR A 30 -9.775 1.949 -6.158 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.677 -0.397 -5.788 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.545 0.969 -4.232 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.249 2.561 -3.861 1.00 0.00 H new ATOM 0 HG23 THR A 30 -10.026 1.081 -3.252 1.00 0.00 H new ATOM 463 N GLY A 31 -12.407 2.330 -2.912 1.00 0.00 N ATOM 464 CA GLY A 31 -13.002 1.750 -1.711 1.00 0.00 C ATOM 465 C GLY A 31 -11.998 0.751 -1.191 1.00 0.00 C ATOM 466 O GLY A 31 -12.241 -0.442 -1.287 1.00 0.00 O ATOM 0 H GLY A 31 -11.961 3.238 -2.779 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -13.208 2.519 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.951 1.266 -1.940 1.00 0.00 H new ATOM 470 N CYS A 32 -10.845 1.230 -0.666 1.00 0.00 N ATOM 471 CA CYS A 32 -9.782 0.311 -0.262 1.00 0.00 C ATOM 472 C CYS A 32 -10.146 -0.298 1.066 1.00 0.00 C ATOM 473 O CYS A 32 -10.523 -1.457 1.149 1.00 0.00 O ATOM 474 CB CYS A 32 -8.395 1.007 -0.180 1.00 0.00 C ATOM 475 SG CYS A 32 -8.319 2.130 1.256 1.00 0.00 S ATOM 0 H CYS A 32 -10.641 2.219 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.694 -0.465 -1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.610 0.255 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.209 1.568 -1.096 1.00 0.00 H new