USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 145 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 Single : A 1 LEU N :NH3+ -158:sc= -0.0833 (180deg=-0.595) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0328 USER MOD Single : A 6 LYS NZ :NH3+ -133:sc= -0.191 (180deg=-0.62) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -90:sc= 0.226 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.210 0.273 0.747 1.00 54.00 N ATOM 2 CA LEU A 1 1.906 0.374 -0.531 1.00 2.02 C ATOM 3 C LEU A 1 1.309 -0.587 -1.554 1.00 2.11 C ATOM 4 O LEU A 1 1.008 -1.738 -1.238 1.00 72.01 O ATOM 5 CB LEU A 1 3.396 0.080 -0.347 1.00 30.14 C ATOM 6 CG LEU A 1 4.152 1.011 0.602 1.00 52.44 C ATOM 7 CD1 LEU A 1 5.376 0.313 1.173 1.00 41.03 C ATOM 8 CD2 LEU A 1 4.552 2.292 -0.116 1.00 4.20 C ATOM 0 H1 LEU A 1 1.356 1.147 1.292 1.00 54.00 H new ATOM 0 H2 LEU A 1 0.193 0.136 0.579 1.00 54.00 H new ATOM 0 H3 LEU A 1 1.584 -0.536 1.283 1.00 54.00 H new ATOM 0 HA LEU A 1 1.786 1.392 -0.903 1.00 2.02 H new ATOM 0 HB2 LEU A 1 3.502 -0.942 0.018 1.00 30.14 H new ATOM 0 HB3 LEU A 1 3.877 0.121 -1.324 1.00 30.14 H new ATOM 0 HG LEU A 1 3.491 1.272 1.428 1.00 52.44 H new ATOM 0 HD11 LEU A 1 5.901 0.991 1.846 1.00 41.03 H new ATOM 0 HD12 LEU A 1 5.065 -0.575 1.723 1.00 41.03 H new ATOM 0 HD13 LEU A 1 6.041 0.022 0.360 1.00 41.03 H new ATOM 0 HD21 LEU A 1 5.089 2.943 0.574 1.00 4.20 H new ATOM 0 HD22 LEU A 1 5.196 2.049 -0.962 1.00 4.20 H new ATOM 0 HD23 LEU A 1 3.658 2.802 -0.475 1.00 4.20 H new ATOM 20 N VAL A 2 1.143 -0.107 -2.782 1.00 52.03 N ATOM 21 CA VAL A 2 0.585 -0.924 -3.853 1.00 62.14 C ATOM 22 C VAL A 2 1.612 -1.162 -4.955 1.00 0.41 C ATOM 23 O VAL A 2 1.541 -2.154 -5.680 1.00 52.45 O ATOM 24 CB VAL A 2 -0.666 -0.268 -4.466 1.00 75.22 C ATOM 25 CG1 VAL A 2 -0.301 1.034 -5.163 1.00 24.43 C ATOM 26 CG2 VAL A 2 -1.350 -1.225 -5.431 1.00 54.22 C ATOM 0 H VAL A 2 1.387 0.844 -3.060 1.00 52.03 H new ATOM 0 HA VAL A 2 0.305 -1.879 -3.409 1.00 62.14 H new ATOM 0 HB VAL A 2 -1.364 -0.037 -3.662 1.00 75.22 H new ATOM 0 HG11 VAL A 2 -1.198 1.482 -5.590 1.00 24.43 H new ATOM 0 HG12 VAL A 2 0.140 1.722 -4.442 1.00 24.43 H new ATOM 0 HG13 VAL A 2 0.417 0.832 -5.958 1.00 24.43 H new ATOM 0 HG21 VAL A 2 -2.232 -0.745 -5.855 1.00 54.22 H new ATOM 0 HG22 VAL A 2 -0.660 -1.489 -6.232 1.00 54.22 H new ATOM 0 HG23 VAL A 2 -1.649 -2.128 -4.898 1.00 54.22 H new ATOM 36 N ARG A 3 2.567 -0.245 -5.074 1.00 12.12 N ATOM 37 CA ARG A 3 3.609 -0.354 -6.088 1.00 32.13 C ATOM 38 C ARG A 3 4.847 -1.045 -5.523 1.00 13.31 C ATOM 39 O ARG A 3 5.497 -1.834 -6.209 1.00 11.04 O ATOM 40 CB ARG A 3 3.982 1.032 -6.617 1.00 72.34 C ATOM 41 CG ARG A 3 4.082 1.098 -8.133 1.00 21.14 C ATOM 42 CD ARG A 3 5.516 0.913 -8.605 1.00 32.34 C ATOM 43 NE ARG A 3 5.842 -0.494 -8.825 1.00 2.43 N ATOM 44 CZ ARG A 3 5.458 -1.178 -9.896 1.00 62.32 C ATOM 45 NH1 ARG A 3 4.738 -0.589 -10.841 1.00 2.23 N ATOM 46 NH2 ARG A 3 5.795 -2.455 -10.025 1.00 32.31 N ATOM 0 H ARG A 3 2.641 0.582 -4.481 1.00 12.12 H new ATOM 0 HA ARG A 3 3.221 -0.956 -6.909 1.00 32.13 H new ATOM 0 HB2 ARG A 3 3.238 1.753 -6.279 1.00 72.34 H new ATOM 0 HB3 ARG A 3 4.937 1.332 -6.185 1.00 72.34 H new ATOM 0 HG2 ARG A 3 3.450 0.327 -8.574 1.00 21.14 H new ATOM 0 HG3 ARG A 3 3.704 2.059 -8.482 1.00 21.14 H new ATOM 0 HD2 ARG A 3 5.668 1.469 -9.530 1.00 32.34 H new ATOM 0 HD3 ARG A 3 6.198 1.332 -7.865 1.00 32.34 H new ATOM 0 HE ARG A 3 6.395 -0.977 -8.117 1.00 2.43 H new ATOM 0 HH11 ARG A 3 4.478 0.393 -10.746 1.00 2.23 H new ATOM 0 HH12 ARG A 3 4.445 -1.118 -11.663 1.00 2.23 H new ATOM 0 HH21 ARG A 3 6.349 -2.912 -9.301 1.00 32.31 H new ATOM 0 HH22 ARG A 3 5.500 -2.980 -10.848 1.00 32.31 H new ATOM 60 N TYR A 4 5.167 -0.742 -4.270 1.00 13.22 N ATOM 61 CA TYR A 4 6.328 -1.331 -3.614 1.00 10.32 C ATOM 62 C TYR A 4 5.925 -2.541 -2.777 1.00 64.31 C ATOM 63 O TYR A 4 4.766 -2.956 -2.779 1.00 53.34 O ATOM 64 CB TYR A 4 7.021 -0.293 -2.729 1.00 61.11 C ATOM 65 CG TYR A 4 7.216 1.046 -3.405 1.00 33.53 C ATOM 66 CD1 TYR A 4 7.657 1.124 -4.720 1.00 3.11 C ATOM 67 CD2 TYR A 4 6.959 2.231 -2.728 1.00 42.50 C ATOM 68 CE1 TYR A 4 7.837 2.345 -5.341 1.00 63.23 C ATOM 69 CE2 TYR A 4 7.135 3.456 -3.342 1.00 10.52 C ATOM 70 CZ TYR A 4 7.574 3.508 -4.648 1.00 64.03 C ATOM 71 OH TYR A 4 7.752 4.726 -5.263 1.00 1.33 O ATOM 0 H TYR A 4 4.639 -0.092 -3.688 1.00 13.22 H new ATOM 0 HA TYR A 4 7.022 -1.661 -4.387 1.00 10.32 H new ATOM 0 HB2 TYR A 4 6.433 -0.151 -1.822 1.00 61.11 H new ATOM 0 HB3 TYR A 4 7.992 -0.680 -2.422 1.00 61.11 H new ATOM 0 HD1 TYR A 4 7.863 0.215 -5.266 1.00 3.11 H new ATOM 0 HD2 TYR A 4 6.616 2.194 -1.705 1.00 42.50 H new ATOM 0 HE1 TYR A 4 8.182 2.388 -6.364 1.00 63.23 H new ATOM 0 HE2 TYR A 4 6.930 4.368 -2.802 1.00 10.52 H new ATOM 0 HH TYR A 4 7.522 5.445 -4.638 1.00 1.33 H new ATOM 81 N THR A 5 6.893 -3.105 -2.060 1.00 73.22 N ATOM 82 CA THR A 5 6.642 -4.268 -1.219 1.00 35.33 C ATOM 83 C THR A 5 5.696 -3.924 -0.074 1.00 32.44 C ATOM 84 O THR A 5 5.532 -2.757 0.281 1.00 1.21 O ATOM 85 CB THR A 5 7.951 -4.833 -0.636 1.00 73.41 C ATOM 86 OG1 THR A 5 7.694 -6.073 0.034 1.00 51.31 O ATOM 87 CG2 THR A 5 8.581 -3.847 0.335 1.00 11.04 C ATOM 0 H THR A 5 7.858 -2.774 -2.046 1.00 73.22 H new ATOM 0 HA THR A 5 6.180 -5.024 -1.854 1.00 35.33 H new ATOM 0 HB THR A 5 8.646 -5.002 -1.459 1.00 73.41 H new ATOM 0 HG1 THR A 5 8.531 -6.427 0.400 1.00 51.31 H new ATOM 0 HG21 THR A 5 9.504 -4.268 0.734 1.00 11.04 H new ATOM 0 HG22 THR A 5 8.802 -2.915 -0.185 1.00 11.04 H new ATOM 0 HG23 THR A 5 7.889 -3.650 1.154 1.00 11.04 H new ATOM 95 N LYS A 6 5.075 -4.948 0.503 1.00 61.24 N ATOM 96 CA LYS A 6 4.146 -4.755 1.610 1.00 24.50 C ATOM 97 C LYS A 6 4.820 -4.017 2.762 1.00 14.14 C ATOM 98 O LYS A 6 4.159 -3.339 3.549 1.00 12.34 O ATOM 99 CB LYS A 6 3.614 -6.105 2.097 1.00 61.11 C ATOM 100 CG LYS A 6 2.173 -6.054 2.574 1.00 72.34 C ATOM 101 CD LYS A 6 1.226 -6.660 1.551 1.00 32.45 C ATOM 102 CE LYS A 6 1.088 -5.773 0.324 1.00 42.20 C ATOM 103 NZ LYS A 6 0.603 -4.410 0.677 1.00 45.33 N ATOM 0 H LYS A 6 5.199 -5.921 0.222 1.00 61.24 H new ATOM 0 HA LYS A 6 3.313 -4.151 1.252 1.00 24.50 H new ATOM 0 HB2 LYS A 6 3.695 -6.831 1.288 1.00 61.11 H new ATOM 0 HB3 LYS A 6 4.245 -6.463 2.911 1.00 61.11 H new ATOM 0 HG2 LYS A 6 2.082 -6.591 3.518 1.00 72.34 H new ATOM 0 HG3 LYS A 6 1.889 -5.019 2.767 1.00 72.34 H new ATOM 0 HD2 LYS A 6 1.592 -7.642 1.252 1.00 32.45 H new ATOM 0 HD3 LYS A 6 0.246 -6.810 2.005 1.00 32.45 H new ATOM 0 HE2 LYS A 6 2.052 -5.697 -0.179 1.00 42.20 H new ATOM 0 HE3 LYS A 6 0.396 -6.233 -0.381 1.00 42.20 H new ATOM 0 HZ1 LYS A 6 -0.166 -4.137 0.032 1.00 45.33 H new ATOM 0 HZ2 LYS A 6 0.250 -4.410 1.655 1.00 45.33 H new ATOM 0 HZ3 LYS A 6 1.385 -3.730 0.591 1.00 45.33 H new ATOM 117 N LYS A 7 6.138 -4.151 2.856 1.00 61.54 N ATOM 118 CA LYS A 7 6.902 -3.495 3.910 1.00 62.03 C ATOM 119 C LYS A 7 7.501 -2.184 3.412 1.00 42.34 C ATOM 120 O LYS A 7 7.188 -1.724 2.313 1.00 23.31 O ATOM 121 CB LYS A 7 8.015 -4.418 4.412 1.00 72.11 C ATOM 122 CG LYS A 7 8.135 -4.458 5.925 1.00 31.25 C ATOM 123 CD LYS A 7 7.509 -5.718 6.501 1.00 3.43 C ATOM 124 CE LYS A 7 5.990 -5.645 6.479 1.00 21.34 C ATOM 125 NZ LYS A 7 5.454 -4.894 7.648 1.00 53.33 N ATOM 0 H LYS A 7 6.700 -4.709 2.214 1.00 61.54 H new ATOM 0 HA LYS A 7 6.222 -3.274 4.733 1.00 62.03 H new ATOM 0 HB2 LYS A 7 7.832 -5.427 4.044 1.00 72.11 H new ATOM 0 HB3 LYS A 7 8.965 -4.091 3.989 1.00 72.11 H new ATOM 0 HG2 LYS A 7 9.186 -4.410 6.209 1.00 31.25 H new ATOM 0 HG3 LYS A 7 7.649 -3.581 6.353 1.00 31.25 H new ATOM 0 HD2 LYS A 7 7.841 -6.585 5.929 1.00 3.43 H new ATOM 0 HD3 LYS A 7 7.853 -5.861 7.525 1.00 3.43 H new ATOM 0 HE2 LYS A 7 5.663 -5.164 5.557 1.00 21.34 H new ATOM 0 HE3 LYS A 7 5.578 -6.654 6.476 1.00 21.34 H new ATOM 0 HZ1 LYS A 7 4.416 -4.867 7.597 1.00 53.33 H new ATOM 0 HZ2 LYS A 7 5.745 -5.367 8.527 1.00 53.33 H new ATOM 0 HZ3 LYS A 7 5.827 -3.923 7.638 1.00 53.33 H new ATOM 139 N VAL A 8 8.365 -1.586 4.226 1.00 44.02 N ATOM 140 CA VAL A 8 9.010 -0.329 3.866 1.00 4.23 C ATOM 141 C VAL A 8 9.748 -0.450 2.537 1.00 14.43 C ATOM 142 O VAL A 8 10.485 -1.405 2.293 1.00 41.43 O ATOM 143 CB VAL A 8 10.004 0.123 4.953 1.00 63.11 C ATOM 144 CG1 VAL A 8 11.060 -0.946 5.189 1.00 62.33 C ATOM 145 CG2 VAL A 8 10.650 1.445 4.567 1.00 13.45 C ATOM 0 H VAL A 8 8.634 -1.952 5.139 1.00 44.02 H new ATOM 0 HA VAL A 8 8.220 0.416 3.773 1.00 4.23 H new ATOM 0 HB VAL A 8 9.456 0.270 5.884 1.00 63.11 H new ATOM 0 HG11 VAL A 8 11.753 -0.609 5.960 1.00 62.33 H new ATOM 0 HG12 VAL A 8 10.578 -1.868 5.513 1.00 62.33 H new ATOM 0 HG13 VAL A 8 11.607 -1.128 4.264 1.00 62.33 H new ATOM 0 HG21 VAL A 8 11.349 1.749 5.346 1.00 13.45 H new ATOM 0 HG22 VAL A 8 11.185 1.327 3.625 1.00 13.45 H new ATOM 0 HG23 VAL A 8 9.879 2.207 4.453 1.00 13.45 H new ATOM 155 N PRO A 9 9.546 0.542 1.657 1.00 74.45 N ATOM 156 CA PRO A 9 10.183 0.570 0.337 1.00 43.11 C ATOM 157 C PRO A 9 11.685 0.821 0.424 1.00 52.31 C ATOM 158 O PRO A 9 12.123 1.834 0.968 1.00 15.43 O ATOM 159 CB PRO A 9 9.486 1.736 -0.369 1.00 21.21 C ATOM 160 CG PRO A 9 9.019 2.622 0.734 1.00 25.10 C ATOM 161 CD PRO A 9 8.680 1.711 1.881 1.00 14.22 C ATOM 0 HA PRO A 9 10.083 -0.382 -0.184 1.00 43.11 H new ATOM 0 HB2 PRO A 9 10.170 2.261 -1.036 1.00 21.21 H new ATOM 0 HB3 PRO A 9 8.651 1.388 -0.978 1.00 21.21 H new ATOM 0 HG2 PRO A 9 9.794 3.334 1.017 1.00 25.10 H new ATOM 0 HG3 PRO A 9 8.149 3.203 0.427 1.00 25.10 H new ATOM 0 HD2 PRO A 9 8.883 2.183 2.842 1.00 14.22 H new ATOM 0 HD3 PRO A 9 7.625 1.436 1.877 1.00 14.22 H new ATOM 169 N GLN A 10 12.468 -0.107 -0.116 1.00 73.02 N ATOM 170 CA GLN A 10 13.921 0.015 -0.099 1.00 14.15 C ATOM 171 C GLN A 10 14.510 -0.298 -1.470 1.00 11.01 C ATOM 172 O GLN A 10 13.779 -0.526 -2.434 1.00 31.32 O ATOM 173 CB GLN A 10 14.519 -0.921 0.953 1.00 45.22 C ATOM 174 CG GLN A 10 15.673 -0.306 1.728 1.00 2.33 C ATOM 175 CD GLN A 10 15.824 -0.896 3.117 1.00 55.24 C ATOM 176 OE1 GLN A 10 15.738 -2.110 3.300 1.00 21.41 O ATOM 177 NE2 GLN A 10 16.049 -0.037 4.104 1.00 41.10 N ATOM 0 H GLN A 10 12.121 -0.952 -0.571 1.00 73.02 H new ATOM 0 HA GLN A 10 14.172 1.045 0.156 1.00 14.15 H new ATOM 0 HB2 GLN A 10 13.737 -1.214 1.653 1.00 45.22 H new ATOM 0 HB3 GLN A 10 14.865 -1.831 0.463 1.00 45.22 H new ATOM 0 HG2 GLN A 10 16.599 -0.454 1.172 1.00 2.33 H new ATOM 0 HG3 GLN A 10 15.519 0.770 1.809 1.00 2.33 H new ATOM 0 HE21 GLN A 10 16.113 0.962 3.906 1.00 41.10 H new ATOM 0 HE22 GLN A 10 16.158 -0.376 5.060 1.00 41.10 H new ATOM 186 N VAL A 11 15.837 -0.307 -1.551 1.00 13.35 N ATOM 187 CA VAL A 11 16.525 -0.592 -2.804 1.00 33.51 C ATOM 188 C VAL A 11 16.073 -1.927 -3.387 1.00 53.40 C ATOM 189 O VAL A 11 16.113 -2.131 -4.600 1.00 54.12 O ATOM 190 CB VAL A 11 18.053 -0.620 -2.612 1.00 14.11 C ATOM 191 CG1 VAL A 11 18.446 -1.694 -1.609 1.00 72.12 C ATOM 192 CG2 VAL A 11 18.753 -0.841 -3.944 1.00 53.22 C ATOM 0 H VAL A 11 16.457 -0.120 -0.763 1.00 13.35 H new ATOM 0 HA VAL A 11 16.268 0.210 -3.496 1.00 33.51 H new ATOM 0 HB VAL A 11 18.370 0.345 -2.217 1.00 14.11 H new ATOM 0 HG11 VAL A 11 19.529 -1.699 -1.487 1.00 72.12 H new ATOM 0 HG12 VAL A 11 17.973 -1.486 -0.649 1.00 72.12 H new ATOM 0 HG13 VAL A 11 18.118 -2.668 -1.972 1.00 72.12 H new ATOM 0 HG21 VAL A 11 19.832 -0.858 -3.790 1.00 53.22 H new ATOM 0 HG22 VAL A 11 18.432 -1.792 -4.370 1.00 53.22 H new ATOM 0 HG23 VAL A 11 18.497 -0.032 -4.628 1.00 53.22 H new ATOM 202 N SER A 12 15.642 -2.832 -2.514 1.00 61.14 N ATOM 203 CA SER A 12 15.185 -4.149 -2.942 1.00 61.13 C ATOM 204 C SER A 12 13.664 -4.245 -2.874 1.00 50.10 C ATOM 205 O SER A 12 13.098 -4.614 -1.844 1.00 62.23 O ATOM 206 CB SER A 12 15.816 -5.238 -2.073 1.00 34.54 C ATOM 207 OG SER A 12 15.181 -6.488 -2.281 1.00 34.25 O ATOM 0 H SER A 12 15.600 -2.677 -1.507 1.00 61.14 H new ATOM 0 HA SER A 12 15.495 -4.295 -3.977 1.00 61.13 H new ATOM 0 HB2 SER A 12 16.878 -5.323 -2.305 1.00 34.54 H new ATOM 0 HB3 SER A 12 15.740 -4.958 -1.022 1.00 34.54 H new ATOM 0 HG SER A 12 15.603 -7.168 -1.715 1.00 34.25 H new ATOM 213 N THR A 13 13.006 -3.909 -3.979 1.00 71.14 N ATOM 214 CA THR A 13 11.551 -3.955 -4.046 1.00 73.54 C ATOM 215 C THR A 13 11.081 -4.658 -5.315 1.00 51.42 C ATOM 216 O THR A 13 11.815 -4.776 -6.296 1.00 63.13 O ATOM 217 CB THR A 13 10.941 -2.542 -4.000 1.00 11.33 C ATOM 218 OG1 THR A 13 11.830 -1.604 -4.616 1.00 5.12 O ATOM 219 CG2 THR A 13 10.664 -2.119 -2.565 1.00 4.22 C ATOM 0 H THR A 13 13.458 -3.602 -4.840 1.00 71.14 H new ATOM 0 HA THR A 13 11.213 -4.517 -3.176 1.00 73.54 H new ATOM 0 HB THR A 13 9.998 -2.560 -4.546 1.00 11.33 H new ATOM 0 HG1 THR A 13 12.440 -1.240 -3.941 1.00 5.12 H new ATOM 0 HG21 THR A 13 10.233 -1.118 -2.558 1.00 4.22 H new ATOM 0 HG22 THR A 13 9.964 -2.818 -2.108 1.00 4.22 H new ATOM 0 HG23 THR A 13 11.596 -2.117 -2.000 1.00 4.22 H new ATOM 227 N PRO A 14 9.827 -5.135 -5.299 1.00 4.41 N ATOM 228 CA PRO A 14 9.231 -5.832 -6.442 1.00 30.31 C ATOM 229 C PRO A 14 8.964 -4.898 -7.617 1.00 4.31 C ATOM 230 O PRO A 14 8.288 -3.879 -7.473 1.00 2.43 O ATOM 231 CB PRO A 14 7.914 -6.373 -5.879 1.00 61.35 C ATOM 232 CG PRO A 14 7.580 -5.459 -4.752 1.00 20.25 C ATOM 233 CD PRO A 14 8.896 -5.029 -4.164 1.00 35.04 C ATOM 0 HA PRO A 14 9.891 -6.604 -6.838 1.00 30.31 H new ATOM 0 HB2 PRO A 14 7.130 -6.371 -6.636 1.00 61.35 H new ATOM 0 HB3 PRO A 14 8.023 -7.402 -5.535 1.00 61.35 H new ATOM 0 HG2 PRO A 14 7.010 -4.599 -5.103 1.00 20.25 H new ATOM 0 HG3 PRO A 14 6.967 -5.966 -4.007 1.00 20.25 H new ATOM 0 HD2 PRO A 14 8.850 -4.011 -3.776 1.00 35.04 H new ATOM 0 HD3 PRO A 14 9.196 -5.672 -3.337 1.00 35.04 H new ATOM 241 N THR A 15 9.500 -5.251 -8.781 1.00 53.15 N ATOM 242 CA THR A 15 9.320 -4.443 -9.981 1.00 62.44 C ATOM 243 C THR A 15 8.910 -5.307 -11.169 1.00 3.21 C ATOM 244 O THR A 15 9.752 -5.726 -11.965 1.00 12.31 O ATOM 245 CB THR A 15 10.607 -3.675 -10.339 1.00 74.44 C ATOM 246 OG1 THR A 15 11.280 -3.264 -9.145 1.00 11.35 O ATOM 247 CG2 THR A 15 10.290 -2.458 -11.194 1.00 54.42 C ATOM 0 H THR A 15 10.062 -6.091 -8.918 1.00 53.15 H new ATOM 0 HA THR A 15 8.527 -3.727 -9.765 1.00 62.44 H new ATOM 0 HB THR A 15 11.255 -4.341 -10.909 1.00 74.44 H new ATOM 0 HG1 THR A 15 12.098 -2.778 -9.381 1.00 11.35 H new ATOM 0 HG21 THR A 15 11.214 -1.932 -11.434 1.00 54.42 H new ATOM 0 HG22 THR A 15 9.804 -2.778 -12.116 1.00 54.42 H new ATOM 0 HG23 THR A 15 9.625 -1.791 -10.645 1.00 54.42 H new ATOM 255 N LEU A 16 7.613 -5.569 -11.283 1.00 62.45 N ATOM 256 CA LEU A 16 7.091 -6.383 -12.376 1.00 31.32 C ATOM 257 C LEU A 16 6.197 -5.555 -13.293 1.00 14.13 C ATOM 258 O LEU A 16 5.120 -5.113 -12.893 1.00 11.24 O ATOM 259 CB LEU A 16 6.308 -7.575 -11.821 1.00 51.42 C ATOM 260 CG LEU A 16 5.877 -8.629 -12.842 1.00 3.42 C ATOM 261 CD1 LEU A 16 7.090 -9.356 -13.402 1.00 33.24 C ATOM 262 CD2 LEU A 16 4.905 -9.615 -12.212 1.00 31.12 C ATOM 0 H LEU A 16 6.904 -5.230 -10.633 1.00 62.45 H new ATOM 0 HA LEU A 16 7.936 -6.750 -12.959 1.00 31.32 H new ATOM 0 HB2 LEU A 16 6.918 -8.063 -11.061 1.00 51.42 H new ATOM 0 HB3 LEU A 16 5.417 -7.197 -11.320 1.00 51.42 H new ATOM 0 HG LEU A 16 5.369 -8.125 -13.665 1.00 3.42 H new ATOM 0 HD11 LEU A 16 6.764 -10.102 -14.127 1.00 33.24 H new ATOM 0 HD12 LEU A 16 7.750 -8.639 -13.891 1.00 33.24 H new ATOM 0 HD13 LEU A 16 7.626 -9.848 -12.590 1.00 33.24 H new ATOM 0 HD21 LEU A 16 4.609 -10.358 -12.953 1.00 31.12 H new ATOM 0 HD22 LEU A 16 5.387 -10.113 -11.371 1.00 31.12 H new ATOM 0 HD23 LEU A 16 4.022 -9.081 -11.860 1.00 31.12 H new TER 274 LEU A 16