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+ -110:sc= 0.119 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 150:sc= -0.213 USER MOD Single : A 5 SER OG : rot 82:sc= 0.685 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.689 -10.167 11.634 1.00 0.00 N ATOM 2 CA GLY A 1 13.488 -10.379 10.438 1.00 0.00 C ATOM 3 C GLY A 1 13.249 -9.273 9.441 1.00 0.00 C ATOM 4 O GLY A 1 12.189 -8.667 9.481 1.00 0.00 O ATOM 0 H1 GLY A 1 13.312 -9.912 12.427 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.010 -9.398 11.466 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.173 -11.040 11.866 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.545 -10.417 10.702 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.236 -11.341 9.991 1.00 0.00 H new ATOM 8 N ILE A 2 14.215 -9.003 8.533 1.00 0.00 N ATOM 9 CA ILE A 2 14.007 -7.956 7.534 1.00 0.00 C ATOM 10 C ILE A 2 13.053 -8.514 6.507 1.00 0.00 C ATOM 11 O ILE A 2 12.059 -7.864 6.228 1.00 0.00 O ATOM 12 CB ILE A 2 15.330 -7.464 6.870 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.252 -6.823 7.954 1.00 0.00 C ATOM 14 CG2 ILE A 2 15.019 -6.466 5.717 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.649 -6.400 7.425 1.00 0.00 C ATOM 0 H ILE A 2 15.113 -9.483 8.479 1.00 0.00 H new ATOM 0 HA ILE A 2 13.596 -7.071 8.020 1.00 0.00 H new ATOM 0 HB ILE A 2 15.857 -8.312 6.433 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.752 -5.948 8.370 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.384 -7.533 8.770 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.952 -6.132 5.264 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.406 -6.960 4.963 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.481 -5.606 6.115 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.229 -5.964 8.238 1.00 0.00 H new ATOM 0 HD12 ILE A 2 18.171 -7.274 7.036 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.529 -5.665 6.629 1.00 0.00 H new ATOM 27 N LEU A 3 13.331 -9.706 5.931 1.00 0.00 N ATOM 28 CA LEU A 3 12.427 -10.248 4.920 1.00 0.00 C ATOM 29 C LEU A 3 11.072 -10.469 5.547 1.00 0.00 C ATOM 30 O LEU A 3 10.096 -10.050 4.947 1.00 0.00 O ATOM 31 CB LEU A 3 12.912 -11.577 4.269 1.00 0.00 C ATOM 32 CG LEU A 3 13.930 -11.406 3.096 1.00 0.00 C ATOM 33 CD1 LEU A 3 13.271 -10.836 1.805 1.00 0.00 C ATOM 34 CD2 LEU A 3 15.165 -10.555 3.498 1.00 0.00 C ATOM 0 H LEU A 3 14.144 -10.284 6.145 1.00 0.00 H new ATOM 0 HA LEU A 3 12.389 -9.514 4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.371 -12.196 5.041 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.043 -12.121 3.899 1.00 0.00 H new ATOM 0 HG LEU A 3 14.280 -12.413 2.870 1.00 0.00 H new ATOM 0 HD11 LEU A 3 14.025 -10.739 1.024 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.485 -11.512 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.841 -9.857 2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 3 15.840 -10.468 2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.838 -9.562 3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.686 -11.037 4.325 1.00 0.00 H new ATOM 46 N SER A 4 10.974 -11.111 6.733 1.00 0.00 N ATOM 47 CA SER A 4 9.655 -11.354 7.317 1.00 0.00 C ATOM 48 C SER A 4 8.836 -10.083 7.297 1.00 0.00 C ATOM 49 O SER A 4 7.699 -10.106 6.851 1.00 0.00 O ATOM 50 CB SER A 4 9.753 -11.839 8.785 1.00 0.00 C ATOM 51 OG SER A 4 10.390 -10.822 9.576 1.00 0.00 O ATOM 0 H SER A 4 11.764 -11.455 7.279 1.00 0.00 H new ATOM 0 HA SER A 4 9.181 -12.131 6.717 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.759 -12.053 9.177 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.322 -12.767 8.837 1.00 0.00 H new ATOM 0 HG SER A 4 10.052 -10.863 10.495 1.00 0.00 H new ATOM 57 N SER A 5 9.415 -8.958 7.773 1.00 0.00 N ATOM 58 CA SER A 5 8.682 -7.695 7.751 1.00 0.00 C ATOM 59 C SER A 5 8.457 -7.219 6.333 1.00 0.00 C ATOM 60 O SER A 5 7.368 -6.759 6.032 1.00 0.00 O ATOM 61 CB SER A 5 9.471 -6.597 8.514 1.00 0.00 C ATOM 62 OG SER A 5 9.796 -7.032 9.845 1.00 0.00 O ATOM 0 H SER A 5 10.356 -8.907 8.163 1.00 0.00 H new ATOM 0 HA SER A 5 7.720 -7.871 8.232 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.386 -6.357 7.972 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.879 -5.683 8.560 1.00 0.00 H new ATOM 0 HG SER A 5 10.597 -7.596 9.818 1.00 0.00 H new ATOM 68 N PHE A 6 9.483 -7.304 5.455 1.00 0.00 N ATOM 69 CA PHE A 6 9.362 -6.713 4.126 1.00 0.00 C ATOM 70 C PHE A 6 8.315 -7.467 3.344 1.00 0.00 C ATOM 71 O PHE A 6 7.382 -6.841 2.871 1.00 0.00 O ATOM 72 CB PHE A 6 10.718 -6.674 3.370 1.00 0.00 C ATOM 73 CG PHE A 6 10.653 -5.709 2.177 1.00 0.00 C ATOM 74 CD1 PHE A 6 10.725 -4.329 2.403 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.531 -6.184 0.866 1.00 0.00 C ATOM 76 CE1 PHE A 6 10.695 -3.433 1.333 1.00 0.00 C ATOM 77 CE2 PHE A 6 10.509 -5.287 -0.208 1.00 0.00 C ATOM 78 CZ PHE A 6 10.591 -3.912 0.025 1.00 0.00 C ATOM 0 H PHE A 6 10.373 -7.764 5.645 1.00 0.00 H new ATOM 0 HA PHE A 6 9.052 -5.674 4.238 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.510 -6.363 4.051 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.973 -7.674 3.020 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.804 -3.955 3.413 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.454 -7.246 0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.752 -2.370 1.516 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.428 -5.658 -1.219 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.574 -3.221 -0.805 1.00 0.00 H new ATOM 88 N LYS A 7 8.418 -8.808 3.200 1.00 0.00 N ATOM 89 CA LYS A 7 7.347 -9.536 2.523 1.00 0.00 C ATOM 90 C LYS A 7 6.060 -9.282 3.272 1.00 0.00 C ATOM 91 O LYS A 7 5.040 -9.102 2.630 1.00 0.00 O ATOM 92 CB LYS A 7 7.645 -11.053 2.313 1.00 0.00 C ATOM 93 CG LYS A 7 7.608 -11.935 3.596 1.00 0.00 C ATOM 94 CD LYS A 7 6.189 -12.476 3.938 1.00 0.00 C ATOM 95 CE LYS A 7 6.172 -13.195 5.315 1.00 0.00 C ATOM 96 NZ LYS A 7 4.823 -13.712 5.644 1.00 0.00 N ATOM 0 H LYS A 7 9.198 -9.377 3.530 1.00 0.00 H new ATOM 0 HA LYS A 7 7.258 -9.158 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.922 -11.451 1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.630 -11.151 1.856 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.288 -12.777 3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.978 -11.352 4.439 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.476 -11.651 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.865 -13.168 3.161 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.885 -14.019 5.305 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.496 -12.502 6.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.849 -14.186 6.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.147 -12.922 5.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.525 -14.392 4.916 1.00 0.00 H new ATOM 110 N GLY A 8 6.065 -9.241 4.624 1.00 0.00 N ATOM 111 CA GLY A 8 4.815 -9.024 5.349 1.00 0.00 C ATOM 112 C GLY A 8 4.116 -7.768 4.887 1.00 0.00 C ATOM 113 O GLY A 8 2.904 -7.792 4.737 1.00 0.00 O ATOM 0 H GLY A 8 6.894 -9.352 5.208 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.157 -9.881 5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.020 -8.955 6.417 1.00 0.00 H new ATOM 117 N VAL A 9 4.870 -6.664 4.680 1.00 0.00 N ATOM 118 CA VAL A 9 4.259 -5.383 4.322 1.00 0.00 C ATOM 119 C VAL A 9 4.411 -5.122 2.838 1.00 0.00 C ATOM 120 O VAL A 9 3.413 -4.964 2.152 1.00 0.00 O ATOM 121 CB VAL A 9 4.901 -4.243 5.173 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.347 -2.851 4.764 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.659 -4.499 6.687 1.00 0.00 C ATOM 0 H VAL A 9 5.887 -6.643 4.756 1.00 0.00 H new ATOM 0 HA VAL A 9 3.192 -5.415 4.540 1.00 0.00 H new ATOM 0 HB VAL A 9 5.974 -4.244 4.981 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.814 -2.079 5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.569 -2.665 3.713 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.268 -2.830 4.916 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.112 -3.696 7.269 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.587 -4.530 6.884 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.108 -5.451 6.971 1.00 0.00 H new ATOM 133 N ALA A 10 5.659 -5.047 2.326 1.00 0.00 N ATOM 134 CA ALA A 10 5.871 -4.615 0.948 1.00 0.00 C ATOM 135 C ALA A 10 5.285 -5.536 -0.099 1.00 0.00 C ATOM 136 O ALA A 10 5.101 -5.064 -1.209 1.00 0.00 O ATOM 137 CB ALA A 10 7.382 -4.460 0.634 1.00 0.00 C ATOM 0 H ALA A 10 6.509 -5.276 2.840 1.00 0.00 H new ATOM 0 HA ALA A 10 5.348 -3.661 0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.508 -4.137 -0.400 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.818 -3.717 1.302 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.884 -5.417 0.779 1.00 0.00 H new ATOM 143 N LYS A 11 5.004 -6.830 0.180 1.00 0.00 N ATOM 144 CA LYS A 11 4.523 -7.711 -0.889 1.00 0.00 C ATOM 145 C LYS A 11 3.390 -7.097 -1.685 1.00 0.00 C ATOM 146 O LYS A 11 3.380 -7.276 -2.893 1.00 0.00 O ATOM 147 CB LYS A 11 4.110 -9.126 -0.392 1.00 0.00 C ATOM 148 CG LYS A 11 2.884 -9.118 0.564 1.00 0.00 C ATOM 149 CD LYS A 11 2.657 -10.528 1.183 1.00 0.00 C ATOM 150 CE LYS A 11 1.577 -10.499 2.297 1.00 0.00 C ATOM 151 NZ LYS A 11 1.406 -11.833 2.918 1.00 0.00 N ATOM 0 H LYS A 11 5.099 -7.266 1.097 1.00 0.00 H new ATOM 0 HA LYS A 11 5.384 -7.832 -1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.883 -9.753 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.956 -9.583 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.041 -8.388 1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.993 -8.808 0.018 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.354 -11.224 0.401 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.595 -10.900 1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.859 -9.774 3.060 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.628 -10.167 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.678 -11.780 3.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.114 -12.519 2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.307 -12.138 3.339 1.00 0.00 H new ATOM 165 N GLY A 12 2.443 -6.368 -1.044 1.00 0.00 N ATOM 166 CA GLY A 12 1.350 -5.735 -1.786 1.00 0.00 C ATOM 167 C GLY A 12 1.565 -4.243 -1.888 1.00 0.00 C ATOM 168 O GLY A 12 0.598 -3.502 -1.804 1.00 0.00 O ATOM 0 H GLY A 12 2.422 -6.212 -0.036 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.284 -6.167 -2.785 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.402 -5.937 -1.288 1.00 0.00 H new ATOM 172 N VAL A 13 2.822 -3.777 -2.076 1.00 0.00 N ATOM 173 CA VAL A 13 3.070 -2.337 -2.125 1.00 0.00 C ATOM 174 C VAL A 13 2.483 -1.739 -3.379 1.00 0.00 C ATOM 175 O VAL A 13 1.919 -0.662 -3.286 1.00 0.00 O ATOM 176 CB VAL A 13 4.576 -1.943 -1.996 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.437 -2.342 -3.228 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.740 -0.421 -1.721 1.00 0.00 C ATOM 0 H VAL A 13 3.648 -4.364 -2.192 1.00 0.00 H new ATOM 0 HA VAL A 13 2.573 -1.924 -1.247 1.00 0.00 H new ATOM 0 HB VAL A 13 4.948 -2.515 -1.146 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.470 -2.036 -3.064 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.396 -3.422 -3.366 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.049 -1.848 -4.119 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.799 -0.179 -1.636 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.302 0.146 -2.542 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.233 -0.163 -0.791 1.00 0.00 H new ATOM 188 N ALA A 14 2.611 -2.396 -4.554 1.00 0.00 N ATOM 189 CA ALA A 14 2.234 -1.748 -5.811 1.00 0.00 C ATOM 190 C ALA A 14 0.927 -0.994 -5.702 1.00 0.00 C ATOM 191 O ALA A 14 0.891 0.179 -6.041 1.00 0.00 O ATOM 192 CB ALA A 14 2.127 -2.774 -6.970 1.00 0.00 C ATOM 0 H ALA A 14 2.963 -3.348 -4.649 1.00 0.00 H new ATOM 0 HA ALA A 14 3.029 -1.035 -6.028 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.845 -2.258 -7.888 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.090 -3.266 -7.111 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.371 -3.520 -6.727 1.00 0.00 H new ATOM 198 N LYS A 15 -0.155 -1.655 -5.233 1.00 0.00 N ATOM 199 CA LYS A 15 -1.461 -0.997 -5.169 1.00 0.00 C ATOM 200 C LYS A 15 -1.605 -0.232 -3.871 1.00 0.00 C ATOM 201 O LYS A 15 -2.056 0.902 -3.898 1.00 0.00 O ATOM 202 CB LYS A 15 -2.579 -2.066 -5.321 1.00 0.00 C ATOM 203 CG LYS A 15 -3.981 -1.445 -5.574 1.00 0.00 C ATOM 204 CD LYS A 15 -5.034 -2.560 -5.834 1.00 0.00 C ATOM 205 CE LYS A 15 -6.422 -1.977 -6.216 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.397 -3.057 -6.497 1.00 0.00 N ATOM 0 H LYS A 15 -0.144 -2.620 -4.903 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.549 -0.278 -5.984 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.328 -2.732 -6.147 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.615 -2.677 -4.419 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.281 -0.847 -4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.937 -0.771 -6.430 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.682 -3.211 -6.635 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.134 -3.178 -4.942 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.792 -1.351 -5.404 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.322 -1.337 -7.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.315 -2.639 -6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.053 -3.639 -7.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.509 -3.653 -5.652 1.00 0.00 H new ATOM 220 N ASP A 16 -1.227 -0.836 -2.721 1.00 0.00 N ATOM 221 CA ASP A 16 -1.397 -0.154 -1.438 1.00 0.00 C ATOM 222 C ASP A 16 -0.675 1.175 -1.386 1.00 0.00 C ATOM 223 O ASP A 16 -1.144 2.054 -0.680 1.00 0.00 O ATOM 224 CB ASP A 16 -0.864 -1.024 -0.269 1.00 0.00 C ATOM 225 CG ASP A 16 -1.143 -0.368 1.059 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.347 -0.170 1.373 1.00 0.00 O ATOM 227 OD2 ASP A 16 -0.171 -0.046 1.794 1.00 0.00 O ATOM 0 H ASP A 16 -0.815 -1.767 -2.664 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.469 0.016 -1.336 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.333 -2.008 -0.299 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.209 -1.178 -0.385 1.00 0.00 H new ATOM 232 N LEU A 17 0.460 1.342 -2.104 1.00 0.00 N ATOM 233 CA LEU A 17 1.220 2.592 -2.012 1.00 0.00 C ATOM 234 C LEU A 17 0.265 3.740 -2.254 1.00 0.00 C ATOM 235 O LEU A 17 0.185 4.650 -1.442 1.00 0.00 O ATOM 236 CB LEU A 17 2.419 2.689 -3.014 1.00 0.00 C ATOM 237 CG LEU A 17 3.721 3.278 -2.393 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.870 3.287 -3.440 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.494 4.715 -1.855 1.00 0.00 C ATOM 0 H LEU A 17 0.854 0.643 -2.734 1.00 0.00 H new ATOM 0 HA LEU A 17 1.663 2.629 -1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.633 1.694 -3.405 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.121 3.307 -3.861 1.00 0.00 H new ATOM 0 HG LEU A 17 4.001 2.638 -1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.771 3.702 -2.988 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.067 2.268 -3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.579 3.898 -4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.423 5.095 -1.429 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.177 5.364 -2.672 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.722 4.698 -1.086 1.00 0.00 H new ATOM 251 N ALA A 18 -0.484 3.686 -3.380 1.00 0.00 N ATOM 252 CA ALA A 18 -1.481 4.719 -3.649 1.00 0.00 C ATOM 253 C ALA A 18 -2.520 4.690 -2.553 1.00 0.00 C ATOM 254 O ALA A 18 -2.873 5.741 -2.042 1.00 0.00 O ATOM 255 CB ALA A 18 -2.159 4.499 -5.026 1.00 0.00 C ATOM 0 H ALA A 18 -0.413 2.957 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.986 5.690 -3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.896 5.283 -5.198 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.405 4.531 -5.812 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.654 3.528 -5.037 1.00 0.00 H new ATOM 261 N GLY A 19 -3.015 3.495 -2.161 1.00 0.00 N ATOM 262 CA GLY A 19 -3.997 3.429 -1.082 1.00 0.00 C ATOM 263 C GLY A 19 -3.613 4.245 0.134 1.00 0.00 C ATOM 264 O GLY A 19 -4.516 4.729 0.797 1.00 0.00 O ATOM 0 H GLY A 19 -2.755 2.596 -2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.959 3.779 -1.455 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.129 2.389 -0.785 1.00 0.00 H new ATOM 268 N LYS A 20 -2.305 4.404 0.459 1.00 0.00 N ATOM 269 CA LYS A 20 -1.914 5.162 1.651 1.00 0.00 C ATOM 270 C LYS A 20 -1.555 6.594 1.313 1.00 0.00 C ATOM 271 O LYS A 20 -2.198 7.489 1.841 1.00 0.00 O ATOM 272 CB LYS A 20 -0.749 4.455 2.396 1.00 0.00 C ATOM 273 CG LYS A 20 -1.108 3.014 2.864 1.00 0.00 C ATOM 274 CD LYS A 20 -2.296 2.963 3.868 1.00 0.00 C ATOM 275 CE LYS A 20 -2.435 1.569 4.539 1.00 0.00 C ATOM 276 NZ LYS A 20 -3.598 1.524 5.456 1.00 0.00 N ATOM 0 H LYS A 20 -1.527 4.023 -0.080 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.776 5.194 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.120 4.411 1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.465 5.052 3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.354 2.408 1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.231 2.563 3.328 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.153 3.722 4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.221 3.208 3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.545 0.803 3.771 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.525 1.337 5.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.663 0.580 5.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.480 2.239 6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.469 1.721 4.922 1.00 0.00 H new ATOM 290 N LEU A 21 -0.546 6.867 0.453 1.00 0.00 N ATOM 291 CA LEU A 21 -0.208 8.264 0.173 1.00 0.00 C ATOM 292 C LEU A 21 -1.413 8.948 -0.429 1.00 0.00 C ATOM 293 O LEU A 21 -1.709 10.068 -0.043 1.00 0.00 O ATOM 294 CB LEU A 21 0.982 8.462 -0.806 1.00 0.00 C ATOM 295 CG LEU A 21 2.362 7.958 -0.282 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.451 8.238 -1.357 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.785 8.614 1.062 1.00 0.00 C ATOM 0 H LEU A 21 0.018 6.170 -0.033 1.00 0.00 H new ATOM 0 HA LEU A 21 0.092 8.691 1.130 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.755 7.946 -1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.066 9.523 -1.041 1.00 0.00 H new ATOM 0 HG LEU A 21 2.261 6.889 -0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.418 7.887 -0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.196 7.714 -2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.503 9.309 -1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.753 8.220 1.370 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.857 9.694 0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.041 8.389 1.827 1.00 0.00 H new ATOM 309 N LEU A 22 -2.117 8.276 -1.368 1.00 0.00 N ATOM 310 CA LEU A 22 -3.304 8.864 -1.983 1.00 0.00 C ATOM 311 C LEU A 22 -4.531 8.282 -1.318 1.00 0.00 C ATOM 312 O LEU A 22 -5.454 7.896 -2.015 1.00 0.00 O ATOM 313 CB LEU A 22 -3.265 8.614 -3.518 1.00 0.00 C ATOM 314 CG LEU A 22 -1.923 9.031 -4.194 1.00 0.00 C ATOM 315 CD1 LEU A 22 -1.983 8.720 -5.715 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.595 10.533 -3.971 1.00 0.00 C ATOM 0 H LEU A 22 -1.880 7.343 -1.705 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.334 9.944 -1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.442 7.555 -3.708 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.082 9.163 -3.986 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.125 8.452 -3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.043 9.013 -6.184 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.144 7.652 -5.862 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.803 9.277 -6.168 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.652 10.776 -4.460 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.391 11.146 -4.394 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.512 10.733 -2.903 1.00 0.00 H new ATOM 328 N GLU A 23 -4.581 8.215 0.033 1.00 0.00 N ATOM 329 CA GLU A 23 -5.787 7.710 0.690 1.00 0.00 C ATOM 330 C GLU A 23 -6.914 8.678 0.405 1.00 0.00 C ATOM 331 O GLU A 23 -7.990 8.242 0.030 1.00 0.00 O ATOM 332 CB GLU A 23 -5.577 7.548 2.222 1.00 0.00 C ATOM 333 CG GLU A 23 -6.793 6.881 2.918 1.00 0.00 C ATOM 334 CD GLU A 23 -6.608 6.731 4.408 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.484 6.989 4.918 1.00 0.00 O ATOM 336 OE2 GLU A 23 -7.598 6.347 5.088 1.00 0.00 O ATOM 0 H GLU A 23 -3.827 8.495 0.660 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.028 6.721 0.299 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.685 6.949 2.402 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.399 8.527 2.667 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.686 7.476 2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.963 5.899 2.478 1.00 0.00 H new ATOM 343 N THR A 24 -6.666 9.999 0.568 1.00 0.00 N ATOM 344 CA THR A 24 -7.704 11.001 0.319 1.00 0.00 C ATOM 345 C THR A 24 -8.493 10.776 -0.955 1.00 0.00 C ATOM 346 O THR A 24 -9.650 11.166 -0.971 1.00 0.00 O ATOM 347 CB THR A 24 -7.117 12.442 0.288 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.214 13.371 0.208 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.147 12.655 -0.906 1.00 0.00 C ATOM 0 H THR A 24 -5.769 10.381 0.866 1.00 0.00 H new ATOM 0 HA THR A 24 -8.391 10.888 1.158 1.00 0.00 H new ATOM 0 HB THR A 24 -6.536 12.604 1.196 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.866 14.287 0.189 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.763 13.675 -0.885 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.317 11.953 -0.830 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.680 12.487 -1.842 1.00 0.00 H new ATOM 357 N LEU A 25 -7.897 10.174 -2.015 1.00 0.00 N ATOM 358 CA LEU A 25 -8.607 9.983 -3.287 1.00 0.00 C ATOM 359 C LEU A 25 -8.587 8.544 -3.771 1.00 0.00 C ATOM 360 O LEU A 25 -9.634 8.067 -4.179 1.00 0.00 O ATOM 361 CB LEU A 25 -8.145 11.044 -4.334 1.00 0.00 C ATOM 362 CG LEU A 25 -6.666 10.946 -4.824 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.513 9.988 -6.040 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.125 12.348 -5.230 1.00 0.00 C ATOM 0 H LEU A 25 -6.940 9.820 -2.007 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.668 10.168 -3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.798 10.970 -5.204 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.297 12.034 -3.905 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.091 10.547 -3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.467 9.952 -6.346 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.844 8.988 -5.759 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.121 10.352 -6.869 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.093 12.256 -5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.736 12.754 -6.036 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.167 13.017 -4.370 1.00 0.00 H new ATOM 376 N LYS A 26 -7.453 7.805 -3.754 1.00 0.00 N ATOM 377 CA LYS A 26 -7.470 6.433 -4.264 1.00 0.00 C ATOM 378 C LYS A 26 -8.447 5.614 -3.452 1.00 0.00 C ATOM 379 O LYS A 26 -9.339 5.019 -4.034 1.00 0.00 O ATOM 380 CB LYS A 26 -6.064 5.768 -4.223 1.00 0.00 C ATOM 381 CG LYS A 26 -5.997 4.379 -4.922 1.00 0.00 C ATOM 382 CD LYS A 26 -5.990 4.489 -6.475 1.00 0.00 C ATOM 383 CE LYS A 26 -5.575 3.167 -7.183 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.550 2.070 -6.991 1.00 0.00 N ATOM 0 H LYS A 26 -6.551 8.129 -3.405 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.778 6.470 -5.309 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.344 6.436 -4.696 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.758 5.655 -3.183 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.099 3.855 -4.595 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.850 3.777 -4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.984 4.780 -6.816 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.306 5.283 -6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.456 3.356 -8.250 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.603 2.850 -6.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.216 1.218 -7.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.646 1.865 -5.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.473 2.355 -7.376 1.00 0.00 H new ATOM 398 N CYS A 27 -8.302 5.575 -2.107 1.00 0.00 N ATOM 399 CA CYS A 27 -9.207 4.757 -1.302 1.00 0.00 C ATOM 400 C CYS A 27 -10.639 5.196 -1.481 1.00 0.00 C ATOM 401 O CYS A 27 -11.507 4.339 -1.516 1.00 0.00 O ATOM 402 CB CYS A 27 -8.879 4.799 0.212 1.00 0.00 C ATOM 403 SG CYS A 27 -7.388 3.804 0.540 1.00 0.00 S ATOM 0 H CYS A 27 -7.591 6.084 -1.582 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.069 3.737 -1.659 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.719 5.829 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.720 4.413 0.788 1.00 0.00 H new ATOM 408 N LYS A 28 -10.925 6.509 -1.596 1.00 0.00 N ATOM 409 CA LYS A 28 -12.312 6.918 -1.820 1.00 0.00 C ATOM 410 C LYS A 28 -12.778 6.346 -3.142 1.00 0.00 C ATOM 411 O LYS A 28 -13.912 5.901 -3.221 1.00 0.00 O ATOM 412 CB LYS A 28 -12.493 8.462 -1.808 1.00 0.00 C ATOM 413 CG LYS A 28 -12.605 9.056 -0.373 1.00 0.00 C ATOM 414 CD LYS A 28 -11.430 8.671 0.568 1.00 0.00 C ATOM 415 CE LYS A 28 -11.565 9.357 1.955 1.00 0.00 C ATOM 416 NZ LYS A 28 -10.492 8.929 2.881 1.00 0.00 N ATOM 0 H LYS A 28 -10.245 7.267 -1.540 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.915 6.531 -0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.649 8.924 -2.321 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.389 8.721 -2.372 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.658 10.142 -0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.540 8.720 0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.405 7.589 0.697 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.485 8.959 0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.529 10.439 1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.537 9.117 2.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.613 9.406 3.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.542 7.899 3.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.566 9.180 2.479 1.00 0.00 H new ATOM 430 N ILE A 29 -11.924 6.343 -4.191 1.00 0.00 N ATOM 431 CA ILE A 29 -12.356 5.824 -5.488 1.00 0.00 C ATOM 432 C ILE A 29 -12.511 4.319 -5.400 1.00 0.00 C ATOM 433 O ILE A 29 -13.631 3.842 -5.494 1.00 0.00 O ATOM 434 CB ILE A 29 -11.404 6.280 -6.641 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.504 7.827 -6.835 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.733 5.522 -7.960 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.301 8.433 -7.607 1.00 0.00 C ATOM 0 H ILE A 29 -10.963 6.685 -4.159 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.330 6.244 -5.740 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.377 6.034 -6.369 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.424 8.059 -7.371 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.576 8.304 -5.858 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.059 5.855 -8.749 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.609 4.450 -7.805 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.763 5.729 -8.252 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.437 9.510 -7.705 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.379 8.232 -7.061 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.241 7.983 -8.598 1.00 0.00 H new ATOM 449 N THR A 30 -11.415 3.542 -5.236 1.00 0.00 N ATOM 450 CA THR A 30 -11.541 2.083 -5.278 1.00 0.00 C ATOM 451 C THR A 30 -12.307 1.527 -4.099 1.00 0.00 C ATOM 452 O THR A 30 -12.955 0.505 -4.260 1.00 0.00 O ATOM 453 CB THR A 30 -10.175 1.347 -5.387 1.00 0.00 C ATOM 454 OG1 THR A 30 -10.439 -0.033 -5.705 1.00 0.00 O ATOM 455 CG2 THR A 30 -9.326 1.423 -4.088 1.00 0.00 C ATOM 0 H THR A 30 -10.470 3.893 -5.079 1.00 0.00 H new ATOM 0 HA THR A 30 -12.106 1.892 -6.190 1.00 0.00 H new ATOM 0 HB THR A 30 -9.591 1.841 -6.164 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.591 -0.519 -5.781 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.387 0.889 -4.235 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.117 2.466 -3.851 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.878 0.967 -3.266 1.00 0.00 H new ATOM 463 N GLY A 31 -12.231 2.161 -2.907 1.00 0.00 N ATOM 464 CA GLY A 31 -12.808 1.552 -1.711 1.00 0.00 C ATOM 465 C GLY A 31 -11.772 0.580 -1.203 1.00 0.00 C ATOM 466 O GLY A 31 -11.973 -0.619 -1.322 1.00 0.00 O ATOM 0 H GLY A 31 -11.787 3.067 -2.759 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -13.037 2.307 -0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.742 1.041 -1.944 1.00 0.00 H new ATOM 470 N CYS A 32 -10.639 1.090 -0.664 1.00 0.00 N ATOM 471 CA CYS A 32 -9.544 0.205 -0.273 1.00 0.00 C ATOM 472 C CYS A 32 -9.882 -0.435 1.049 1.00 0.00 C ATOM 473 O CYS A 32 -10.204 -1.608 1.120 1.00 0.00 O ATOM 474 CB CYS A 32 -8.184 0.950 -0.186 1.00 0.00 C ATOM 475 SG CYS A 32 -8.151 2.063 1.259 1.00 0.00 S ATOM 0 H CYS A 32 -10.472 2.082 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.431 -0.559 -1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.371 0.227 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.019 1.524 -1.098 1.00 0.00 H new