USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc=-0.00582 (180deg=-0.131) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 143:sc= -1 (180deg=-1.98) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.562 -4.699 -6.494 1.00 22.14 N ATOM 2 CA LYS A 1 3.293 -4.094 -5.195 1.00 34.45 C ATOM 3 C LYS A 1 3.079 -2.590 -5.328 1.00 74.15 C ATOM 4 O LYS A 1 4.036 -1.818 -5.378 1.00 64.14 O ATOM 5 CB LYS A 1 4.448 -4.372 -4.230 1.00 71.01 C ATOM 6 CG LYS A 1 4.442 -5.781 -3.664 1.00 22.42 C ATOM 7 CD LYS A 1 4.853 -5.796 -2.201 1.00 34.22 C ATOM 8 CE LYS A 1 3.653 -5.997 -1.287 1.00 40.44 C ATOM 9 NZ LYS A 1 3.743 -5.156 -0.061 1.00 70.23 N ATOM 0 H1 LYS A 1 3.704 -5.723 -6.377 1.00 22.14 H new ATOM 0 H2 LYS A 1 2.755 -4.531 -7.129 1.00 22.14 H new ATOM 0 H3 LYS A 1 4.419 -4.275 -6.904 1.00 22.14 H new ATOM 0 HA LYS A 1 2.381 -4.539 -4.798 1.00 34.45 H new ATOM 0 HB2 LYS A 1 5.392 -4.202 -4.748 1.00 71.01 H new ATOM 0 HB3 LYS A 1 4.402 -3.659 -3.407 1.00 71.01 H new ATOM 0 HG2 LYS A 1 3.446 -6.211 -3.767 1.00 22.42 H new ATOM 0 HG3 LYS A 1 5.122 -6.409 -4.240 1.00 22.42 H new ATOM 0 HD2 LYS A 1 5.577 -6.593 -2.033 1.00 34.22 H new ATOM 0 HD3 LYS A 1 5.349 -4.858 -1.952 1.00 34.22 H new ATOM 0 HE2 LYS A 1 2.739 -5.753 -1.829 1.00 40.44 H new ATOM 0 HE3 LYS A 1 3.585 -7.047 -1.003 1.00 40.44 H new ATOM 0 HZ1 LYS A 1 2.907 -5.321 0.536 1.00 70.23 H new ATOM 0 HZ2 LYS A 1 4.602 -5.406 0.469 1.00 70.23 H new ATOM 0 HZ3 LYS A 1 3.783 -4.152 -0.331 1.00 70.23 H new ATOM 23 N LYS A 2 1.816 -2.179 -5.385 1.00 22.41 N ATOM 24 CA LYS A 2 1.475 -0.767 -5.510 1.00 64.21 C ATOM 25 C LYS A 2 1.989 -0.198 -6.829 1.00 24.32 C ATOM 26 O LYS A 2 2.761 -0.846 -7.537 1.00 71.25 O ATOM 27 CB LYS A 2 2.059 0.025 -4.338 1.00 44.44 C ATOM 28 CG LYS A 2 1.847 -0.639 -2.989 1.00 12.40 C ATOM 29 CD LYS A 2 1.462 0.374 -1.924 1.00 2.34 C ATOM 30 CE LYS A 2 -0.010 0.745 -2.013 1.00 51.51 C ATOM 31 NZ LYS A 2 -0.890 -0.360 -1.544 1.00 74.44 N ATOM 0 H LYS A 2 1.011 -2.805 -5.347 1.00 22.41 H new ATOM 0 HA LYS A 2 0.389 -0.678 -5.495 1.00 64.21 H new ATOM 0 HB2 LYS A 2 3.128 0.164 -4.501 1.00 44.44 H new ATOM 0 HB3 LYS A 2 1.608 1.017 -4.320 1.00 44.44 H new ATOM 0 HG2 LYS A 2 1.066 -1.395 -3.073 1.00 12.40 H new ATOM 0 HG3 LYS A 2 2.759 -1.155 -2.689 1.00 12.40 H new ATOM 0 HD2 LYS A 2 1.676 -0.036 -0.937 1.00 2.34 H new ATOM 0 HD3 LYS A 2 2.072 1.271 -2.036 1.00 2.34 H new ATOM 0 HE2 LYS A 2 -0.197 1.637 -1.414 1.00 51.51 H new ATOM 0 HE3 LYS A 2 -0.260 0.995 -3.044 1.00 51.51 H new ATOM 0 HZ1 LYS A 2 -1.853 0.003 -1.394 1.00 74.44 H new ATOM 0 HZ2 LYS A 2 -0.911 -1.114 -2.260 1.00 74.44 H new ATOM 0 HZ3 LYS A 2 -0.521 -0.742 -0.650 1.00 74.44 H new ATOM 45 N LEU A 3 1.559 1.016 -7.152 1.00 13.13 N ATOM 46 CA LEU A 3 1.977 1.673 -8.385 1.00 52.41 C ATOM 47 C LEU A 3 1.289 1.049 -9.595 1.00 22.20 C ATOM 48 O LEU A 3 0.479 1.692 -10.262 1.00 0.32 O ATOM 49 CB LEU A 3 3.495 1.584 -8.545 1.00 25.45 C ATOM 50 CG LEU A 3 4.148 2.680 -9.387 1.00 71.15 C ATOM 51 CD1 LEU A 3 5.637 2.768 -9.089 1.00 75.12 C ATOM 52 CD2 LEU A 3 3.913 2.424 -10.869 1.00 41.31 C ATOM 0 H LEU A 3 0.921 1.566 -6.577 1.00 13.13 H new ATOM 0 HA LEU A 3 1.686 2.722 -8.325 1.00 52.41 H new ATOM 0 HB2 LEU A 3 3.946 1.599 -7.553 1.00 25.45 H new ATOM 0 HB3 LEU A 3 3.737 0.619 -8.990 1.00 25.45 H new ATOM 0 HG LEU A 3 3.690 3.634 -9.125 1.00 71.15 H new ATOM 0 HD11 LEU A 3 6.084 3.554 -9.698 1.00 75.12 H new ATOM 0 HD12 LEU A 3 5.784 2.999 -8.034 1.00 75.12 H new ATOM 0 HD13 LEU A 3 6.112 1.815 -9.321 1.00 75.12 H new ATOM 0 HD21 LEU A 3 4.385 3.214 -11.454 1.00 41.31 H new ATOM 0 HD22 LEU A 3 4.344 1.462 -11.145 1.00 41.31 H new ATOM 0 HD23 LEU A 3 2.842 2.413 -11.071 1.00 41.31 H new ATOM 64 N SER A 4 1.617 -0.209 -9.871 1.00 74.51 N ATOM 65 CA SER A 4 1.032 -0.921 -11.002 1.00 12.03 C ATOM 66 C SER A 4 -0.491 -0.924 -10.913 1.00 13.13 C ATOM 67 O SER A 4 -1.182 -1.108 -11.915 1.00 60.13 O ATOM 68 CB SER A 4 1.554 -2.358 -11.052 1.00 72.22 C ATOM 69 OG SER A 4 2.947 -2.386 -11.308 1.00 43.10 O ATOM 0 H SER A 4 2.284 -0.756 -9.327 1.00 74.51 H new ATOM 0 HA SER A 4 1.324 -0.404 -11.916 1.00 12.03 H new ATOM 0 HB2 SER A 4 1.345 -2.857 -10.106 1.00 72.22 H new ATOM 0 HB3 SER A 4 1.027 -2.913 -11.828 1.00 72.22 H new ATOM 0 HG SER A 4 3.256 -3.316 -11.333 1.00 43.10 H new ATOM 75 N ILE A 5 -1.007 -0.719 -9.706 1.00 14.34 N ATOM 76 CA ILE A 5 -2.448 -0.696 -9.485 1.00 70.51 C ATOM 77 C ILE A 5 -3.124 0.341 -10.374 1.00 54.52 C ATOM 78 O ILE A 5 -4.297 0.205 -10.725 1.00 22.25 O ATOM 79 CB ILE A 5 -2.788 -0.395 -8.013 1.00 43.15 C ATOM 80 CG1 ILE A 5 -4.214 -0.848 -7.693 1.00 44.12 C ATOM 81 CG2 ILE A 5 -2.620 1.089 -7.725 1.00 12.53 C ATOM 82 CD1 ILE A 5 -4.285 -2.225 -7.072 1.00 22.05 C ATOM 0 H ILE A 5 -0.449 -0.566 -8.866 1.00 14.34 H new ATOM 0 HA ILE A 5 -2.822 -1.688 -9.739 1.00 70.51 H new ATOM 0 HB ILE A 5 -2.100 -0.950 -7.375 1.00 43.15 H new ATOM 0 HG12 ILE A 5 -4.672 -0.128 -7.014 1.00 44.12 H new ATOM 0 HG13 ILE A 5 -4.803 -0.841 -8.610 1.00 44.12 H new ATOM 0 HG21 ILE A 5 -2.864 1.287 -6.681 1.00 12.53 H new ATOM 0 HG22 ILE A 5 -1.588 1.383 -7.919 1.00 12.53 H new ATOM 0 HG23 ILE A 5 -3.287 1.662 -8.368 1.00 12.53 H new ATOM 0 HD11 ILE A 5 -5.326 -2.481 -6.872 1.00 22.05 H new ATOM 0 HD12 ILE A 5 -3.857 -2.956 -7.758 1.00 22.05 H new ATOM 0 HD13 ILE A 5 -3.724 -2.232 -6.138 1.00 22.05 H new ATOM 94 N TYR A 6 -2.377 1.378 -10.737 1.00 73.04 N ATOM 95 CA TYR A 6 -2.905 2.440 -11.586 1.00 5.23 C ATOM 96 C TYR A 6 -2.103 2.553 -12.879 1.00 1.11 C ATOM 97 O TYR A 6 -2.270 3.502 -13.644 1.00 72.02 O ATOM 98 CB TYR A 6 -2.882 3.776 -10.840 1.00 62.33 C ATOM 99 CG TYR A 6 -4.238 4.208 -10.332 1.00 13.43 C ATOM 100 CD1 TYR A 6 -5.074 3.314 -9.674 1.00 65.10 C ATOM 101 CD2 TYR A 6 -4.684 5.513 -10.508 1.00 74.50 C ATOM 102 CE1 TYR A 6 -6.314 3.705 -9.208 1.00 61.25 C ATOM 103 CE2 TYR A 6 -5.923 5.913 -10.044 1.00 63.24 C ATOM 104 CZ TYR A 6 -6.734 5.005 -9.396 1.00 1.22 C ATOM 105 OH TYR A 6 -7.968 5.399 -8.932 1.00 73.03 O ATOM 0 H TYR A 6 -1.405 1.506 -10.457 1.00 73.04 H new ATOM 0 HA TYR A 6 -3.935 2.190 -11.839 1.00 5.23 H new ATOM 0 HB2 TYR A 6 -2.195 3.700 -9.997 1.00 62.33 H new ATOM 0 HB3 TYR A 6 -2.489 4.547 -11.504 1.00 62.33 H new ATOM 0 HD1 TYR A 6 -4.748 2.295 -9.524 1.00 65.10 H new ATOM 0 HD2 TYR A 6 -4.052 6.226 -11.016 1.00 74.50 H new ATOM 0 HE1 TYR A 6 -6.951 2.997 -8.699 1.00 61.25 H new ATOM 0 HE2 TYR A 6 -6.254 6.931 -10.188 1.00 63.24 H new ATOM 0 HH TYR A 6 -8.111 6.345 -9.144 1.00 73.03 H new ATOM 115 N GLU A 7 -1.232 1.577 -13.115 1.00 32.41 N ATOM 116 CA GLU A 7 -0.404 1.566 -14.315 1.00 51.00 C ATOM 117 C GLU A 7 -0.777 0.397 -15.223 1.00 4.32 C ATOM 118 O GLU A 7 -0.679 0.492 -16.446 1.00 44.13 O ATOM 119 CB GLU A 7 1.077 1.482 -13.939 1.00 52.21 C ATOM 120 CG GLU A 7 1.866 2.731 -14.294 1.00 25.10 C ATOM 121 CD GLU A 7 3.092 2.427 -15.134 1.00 52.10 C ATOM 122 OE1 GLU A 7 2.946 1.745 -16.170 1.00 32.32 O ATOM 123 OE2 GLU A 7 4.196 2.871 -14.756 1.00 51.10 O ATOM 0 H GLU A 7 -1.082 0.784 -12.491 1.00 32.41 H new ATOM 0 HA GLU A 7 -0.582 2.495 -14.857 1.00 51.00 H new ATOM 0 HB2 GLU A 7 1.162 1.301 -12.867 1.00 52.21 H new ATOM 0 HB3 GLU A 7 1.523 0.625 -14.443 1.00 52.21 H new ATOM 0 HG2 GLU A 7 1.221 3.422 -14.836 1.00 25.10 H new ATOM 0 HG3 GLU A 7 2.174 3.235 -13.378 1.00 25.10 H new ATOM 130 N ARG A 8 -1.203 -0.704 -14.614 1.00 74.30 N ATOM 131 CA ARG A 8 -1.589 -1.892 -15.366 1.00 61.32 C ATOM 132 C ARG A 8 -3.092 -1.905 -15.630 1.00 43.44 C ATOM 133 O ARG A 8 -3.569 -2.596 -16.530 1.00 21.40 O ATOM 134 CB ARG A 8 -1.183 -3.157 -14.606 1.00 55.35 C ATOM 135 CG ARG A 8 -2.076 -3.464 -13.415 1.00 42.20 C ATOM 136 CD ARG A 8 -1.281 -4.056 -12.262 1.00 31.32 C ATOM 137 NE ARG A 8 -1.840 -5.327 -11.808 1.00 1.12 N ATOM 138 CZ ARG A 8 -1.503 -5.911 -10.663 1.00 43.22 C ATOM 139 NH1 ARG A 8 -0.614 -5.341 -9.861 1.00 12.11 N ATOM 140 NH2 ARG A 8 -2.055 -7.067 -10.319 1.00 71.10 N ATOM 0 H ARG A 8 -1.290 -0.798 -13.602 1.00 74.30 H new ATOM 0 HA ARG A 8 -1.070 -1.869 -16.324 1.00 61.32 H new ATOM 0 HB2 ARG A 8 -1.202 -4.004 -15.291 1.00 55.35 H new ATOM 0 HB3 ARG A 8 -0.155 -3.049 -14.260 1.00 55.35 H new ATOM 0 HG2 ARG A 8 -2.572 -2.551 -13.086 1.00 42.20 H new ATOM 0 HG3 ARG A 8 -2.858 -4.161 -13.715 1.00 42.20 H new ATOM 0 HD2 ARG A 8 -0.247 -4.205 -12.573 1.00 31.32 H new ATOM 0 HD3 ARG A 8 -1.265 -3.350 -11.432 1.00 31.32 H new ATOM 0 HE ARG A 8 -2.527 -5.792 -12.402 1.00 1.12 H new ATOM 0 HH11 ARG A 8 -0.187 -4.452 -10.122 1.00 12.11 H new ATOM 0 HH12 ARG A 8 -0.357 -5.791 -8.983 1.00 12.11 H new ATOM 0 HH21 ARG A 8 -2.739 -7.509 -10.934 1.00 71.10 H new ATOM 0 HH22 ARG A 8 -1.796 -7.514 -9.440 1.00 71.10 H new ATOM 154 N VAL A 9 -3.833 -1.135 -14.840 1.00 3.42 N ATOM 155 CA VAL A 9 -5.281 -1.056 -14.988 1.00 70.23 C ATOM 156 C VAL A 9 -5.710 0.327 -15.466 1.00 35.54 C ATOM 157 O VAL A 9 -6.648 0.460 -16.252 1.00 65.51 O ATOM 158 CB VAL A 9 -5.999 -1.376 -13.664 1.00 11.03 C ATOM 159 CG1 VAL A 9 -7.505 -1.436 -13.873 1.00 65.33 C ATOM 160 CG2 VAL A 9 -5.481 -2.681 -13.079 1.00 72.30 C ATOM 0 H VAL A 9 -3.454 -0.557 -14.090 1.00 3.42 H new ATOM 0 HA VAL A 9 -5.564 -1.799 -15.734 1.00 70.23 H new ATOM 0 HB VAL A 9 -5.787 -0.577 -12.954 1.00 11.03 H new ATOM 0 HG11 VAL A 9 -7.995 -1.663 -12.926 1.00 65.33 H new ATOM 0 HG12 VAL A 9 -7.860 -0.474 -14.243 1.00 65.33 H new ATOM 0 HG13 VAL A 9 -7.741 -2.214 -14.599 1.00 65.33 H new ATOM 0 HG21 VAL A 9 -5.999 -2.892 -12.144 1.00 72.30 H new ATOM 0 HG22 VAL A 9 -5.661 -3.493 -13.784 1.00 72.30 H new ATOM 0 HG23 VAL A 9 -4.411 -2.595 -12.889 1.00 72.30 H new ATOM 170 N ALA A 10 -5.018 1.354 -14.985 1.00 31.14 N ATOM 171 CA ALA A 10 -5.326 2.727 -15.364 1.00 40.21 C ATOM 172 C ALA A 10 -4.337 3.244 -16.404 1.00 13.35 C ATOM 173 O ALA A 10 -3.833 4.363 -16.293 1.00 71.24 O ATOM 174 CB ALA A 10 -5.324 3.627 -14.137 1.00 64.11 C ATOM 0 H ALA A 10 -4.240 1.261 -14.332 1.00 31.14 H new ATOM 0 HA ALA A 10 -6.321 2.741 -15.809 1.00 40.21 H new ATOM 0 HB1 ALA A 10 -5.556 4.649 -14.435 1.00 64.11 H new ATOM 0 HB2 ALA A 10 -6.074 3.277 -13.428 1.00 64.11 H new ATOM 0 HB3 ALA A 10 -4.341 3.600 -13.668 1.00 64.11 H new ATOM 180 N LEU A 11 -4.063 2.424 -17.412 1.00 13.11 N ATOM 181 CA LEU A 11 -3.134 2.799 -18.472 1.00 24.42 C ATOM 182 C LEU A 11 -3.007 1.683 -19.504 1.00 50.14 C ATOM 183 O LEU A 11 -2.798 1.941 -20.690 1.00 40.10 O ATOM 184 CB LEU A 11 -1.760 3.121 -17.882 1.00 3.14 C ATOM 185 CG LEU A 11 -1.073 4.375 -18.425 1.00 33.12 C ATOM 186 CD1 LEU A 11 -1.250 5.539 -17.463 1.00 1.33 C ATOM 187 CD2 LEU A 11 0.404 4.108 -18.676 1.00 75.25 C ATOM 0 H LEU A 11 -4.471 1.495 -17.518 1.00 13.11 H new ATOM 0 HA LEU A 11 -3.527 3.686 -18.969 1.00 24.42 H new ATOM 0 HB2 LEU A 11 -1.866 3.228 -16.802 1.00 3.14 H new ATOM 0 HB3 LEU A 11 -1.104 2.268 -18.055 1.00 3.14 H new ATOM 0 HG LEU A 11 -1.540 4.640 -19.374 1.00 33.12 H new ATOM 0 HD11 LEU A 11 -0.755 6.422 -17.866 1.00 1.33 H new ATOM 0 HD12 LEU A 11 -2.312 5.746 -17.334 1.00 1.33 H new ATOM 0 HD13 LEU A 11 -0.810 5.284 -16.499 1.00 1.33 H new ATOM 0 HD21 LEU A 11 0.877 5.011 -19.062 1.00 75.25 H new ATOM 0 HD22 LEU A 11 0.885 3.818 -17.742 1.00 75.25 H new ATOM 0 HD23 LEU A 11 0.510 3.304 -19.404 1.00 75.25 H new ATOM 199 N PHE A 12 -3.137 0.442 -19.046 1.00 52.45 N ATOM 200 CA PHE A 12 -3.039 -0.713 -19.931 1.00 24.14 C ATOM 201 C PHE A 12 -4.386 -1.018 -20.579 1.00 22.20 C ATOM 202 O PHE A 12 -4.463 -1.762 -21.556 1.00 23.12 O ATOM 203 CB PHE A 12 -2.545 -1.936 -19.154 1.00 12.41 C ATOM 204 CG PHE A 12 -1.352 -2.601 -19.778 1.00 41.20 C ATOM 205 CD1 PHE A 12 -1.314 -2.848 -21.141 1.00 33.42 C ATOM 206 CD2 PHE A 12 -0.268 -2.978 -19.002 1.00 43.12 C ATOM 207 CE1 PHE A 12 -0.218 -3.461 -21.717 1.00 62.04 C ATOM 208 CE2 PHE A 12 0.832 -3.591 -19.573 1.00 52.43 C ATOM 209 CZ PHE A 12 0.857 -3.831 -20.933 1.00 21.50 C ATOM 0 H PHE A 12 -3.310 0.211 -18.068 1.00 52.45 H new ATOM 0 HA PHE A 12 -2.323 -0.477 -20.718 1.00 24.14 H new ATOM 0 HB2 PHE A 12 -2.292 -1.633 -18.138 1.00 12.41 H new ATOM 0 HB3 PHE A 12 -3.356 -2.660 -19.078 1.00 12.41 H new ATOM 0 HD1 PHE A 12 -2.150 -2.558 -21.760 1.00 33.42 H new ATOM 0 HD2 PHE A 12 -0.282 -2.791 -17.938 1.00 43.12 H new ATOM 0 HE1 PHE A 12 -0.202 -3.651 -22.780 1.00 62.04 H new ATOM 0 HE2 PHE A 12 1.670 -3.882 -18.957 1.00 52.43 H new ATOM 0 HZ PHE A 12 1.716 -4.307 -21.383 1.00 21.50 H new ATOM 219 N GLY A 13 -5.447 -0.438 -20.027 1.00 1.43 N ATOM 220 CA GLY A 13 -6.777 -0.660 -20.563 1.00 10.41 C ATOM 221 C GLY A 13 -7.565 0.627 -20.710 1.00 62.04 C ATOM 222 O GLY A 13 -8.732 0.608 -21.103 1.00 24.33 O ATOM 0 H GLY A 13 -5.409 0.182 -19.218 1.00 1.43 H new ATOM 0 HA2 GLY A 13 -6.697 -1.147 -21.535 1.00 10.41 H new ATOM 0 HA3 GLY A 13 -7.320 -1.342 -19.909 1.00 10.41 H new ATOM 226 N VAL A 14 -6.927 1.749 -20.394 1.00 1.44 N ATOM 227 CA VAL A 14 -7.576 3.051 -20.492 1.00 44.43 C ATOM 228 C VAL A 14 -7.175 3.769 -21.776 1.00 41.12 C ATOM 229 O VAL A 14 -7.906 4.626 -22.276 1.00 23.23 O ATOM 230 CB VAL A 14 -7.227 3.945 -19.287 1.00 42.03 C ATOM 231 CG1 VAL A 14 -7.889 5.307 -19.423 1.00 53.52 C ATOM 232 CG2 VAL A 14 -7.638 3.270 -17.987 1.00 51.34 C ATOM 0 H VAL A 14 -5.961 1.783 -20.068 1.00 1.44 H new ATOM 0 HA VAL A 14 -8.651 2.869 -20.500 1.00 44.43 H new ATOM 0 HB VAL A 14 -6.147 4.094 -19.267 1.00 42.03 H new ATOM 0 HG11 VAL A 14 -7.631 5.924 -18.563 1.00 53.52 H new ATOM 0 HG12 VAL A 14 -7.540 5.792 -20.335 1.00 53.52 H new ATOM 0 HG13 VAL A 14 -8.971 5.183 -19.469 1.00 53.52 H new ATOM 0 HG21 VAL A 14 -7.384 3.915 -17.146 1.00 51.34 H new ATOM 0 HG22 VAL A 14 -8.713 3.090 -17.995 1.00 51.34 H new ATOM 0 HG23 VAL A 14 -7.112 2.321 -17.888 1.00 51.34 H new ATOM 242 N LEU A 15 -6.010 3.414 -22.307 1.00 0.22 N ATOM 243 CA LEU A 15 -5.511 4.024 -23.535 1.00 1.05 C ATOM 244 C LEU A 15 -6.143 3.374 -24.761 1.00 50.33 C ATOM 245 O LEU A 15 -5.849 3.749 -25.896 1.00 20.34 O ATOM 246 CB LEU A 15 -3.988 3.901 -23.606 1.00 21.01 C ATOM 247 CG LEU A 15 -3.214 4.434 -22.400 1.00 12.44 C ATOM 248 CD1 LEU A 15 -1.731 4.126 -22.537 1.00 75.45 C ATOM 249 CD2 LEU A 15 -3.437 5.932 -22.243 1.00 23.52 C ATOM 0 H LEU A 15 -5.393 2.707 -21.907 1.00 0.22 H new ATOM 0 HA LEU A 15 -5.784 5.079 -23.525 1.00 1.05 H new ATOM 0 HB2 LEU A 15 -3.734 2.849 -23.739 1.00 21.01 H new ATOM 0 HB3 LEU A 15 -3.642 4.427 -24.496 1.00 21.01 H new ATOM 0 HG LEU A 15 -3.586 3.935 -21.505 1.00 12.44 H new ATOM 0 HD11 LEU A 15 -1.197 4.513 -21.669 1.00 75.45 H new ATOM 0 HD12 LEU A 15 -1.588 3.047 -22.600 1.00 75.45 H new ATOM 0 HD13 LEU A 15 -1.344 4.596 -23.441 1.00 75.45 H new ATOM 0 HD21 LEU A 15 -2.879 6.294 -21.380 1.00 23.52 H new ATOM 0 HD22 LEU A 15 -3.093 6.447 -23.140 1.00 23.52 H new ATOM 0 HD23 LEU A 15 -4.499 6.128 -22.097 1.00 23.52 H new ATOM 261 N GLY A 16 -7.015 2.399 -24.525 1.00 34.01 N ATOM 262 CA GLY A 16 -7.677 1.714 -25.620 1.00 12.20 C ATOM 263 C GLY A 16 -8.407 2.669 -26.544 1.00 64.44 C ATOM 264 O GLY A 16 -8.701 2.330 -27.690 1.00 74.12 O ATOM 0 H GLY A 16 -7.275 2.071 -23.595 1.00 34.01 H new ATOM 0 HA2 GLY A 16 -6.939 1.152 -26.192 1.00 12.20 H new ATOM 0 HA3 GLY A 16 -8.386 0.991 -25.217 1.00 12.20 H new ATOM 268 N ALA A 17 -8.700 3.865 -26.045 1.00 61.05 N ATOM 269 CA ALA A 17 -9.399 4.871 -26.835 1.00 12.32 C ATOM 270 C ALA A 17 -8.505 6.077 -27.103 1.00 13.43 C ATOM 271 O ALA A 17 -8.916 7.032 -27.762 1.00 61.20 O ATOM 272 CB ALA A 17 -10.675 5.304 -26.127 1.00 41.15 C ATOM 0 H ALA A 17 -8.464 4.161 -25.098 1.00 61.05 H new ATOM 0 HA ALA A 17 -9.662 4.426 -27.795 1.00 12.32 H new ATOM 0 HB1 ALA A 17 -11.187 6.056 -26.728 1.00 41.15 H new ATOM 0 HB2 ALA A 17 -11.327 4.441 -25.992 1.00 41.15 H new ATOM 0 HB3 ALA A 17 -10.426 5.726 -25.153 1.00 41.15 H new ATOM 278 N ALA A 18 -7.282 6.028 -26.586 1.00 63.43 N ATOM 279 CA ALA A 18 -6.330 7.116 -26.771 1.00 63.33 C ATOM 280 C ALA A 18 -5.395 6.834 -27.943 1.00 52.30 C ATOM 281 O ALA A 18 -5.082 7.729 -28.729 1.00 44.32 O ATOM 282 CB ALA A 18 -5.529 7.339 -25.497 1.00 20.32 C ATOM 0 H ALA A 18 -6.927 5.246 -26.035 1.00 63.43 H new ATOM 0 HA ALA A 18 -6.892 8.022 -26.998 1.00 63.33 H new ATOM 0 HB1 ALA A 18 -4.822 8.154 -25.650 1.00 20.32 H new ATOM 0 HB2 ALA A 18 -6.206 7.594 -24.681 1.00 20.32 H new ATOM 0 HB3 ALA A 18 -4.984 6.429 -25.246 1.00 20.32 H new ATOM 288 N LEU A 19 -4.953 5.587 -28.054 1.00 64.22 N ATOM 289 CA LEU A 19 -4.053 5.187 -29.131 1.00 5.35 C ATOM 290 C LEU A 19 -4.826 4.540 -30.275 1.00 23.32 C ATOM 291 O LEU A 19 -4.364 4.521 -31.416 1.00 53.13 O ATOM 292 CB LEU A 19 -2.993 4.218 -28.603 1.00 11.22 C ATOM 293 CG LEU A 19 -1.543 4.550 -28.959 1.00 35.41 C ATOM 294 CD1 LEU A 19 -1.362 4.596 -30.468 1.00 63.21 C ATOM 295 CD2 LEU A 19 -1.128 5.871 -28.329 1.00 53.21 C ATOM 0 H LEU A 19 -5.203 4.835 -27.412 1.00 64.22 H new ATOM 0 HA LEU A 19 -3.561 6.082 -29.511 1.00 5.35 H new ATOM 0 HB2 LEU A 19 -3.079 4.174 -27.517 1.00 11.22 H new ATOM 0 HB3 LEU A 19 -3.220 3.221 -28.981 1.00 11.22 H new ATOM 0 HG LEU A 19 -0.902 3.764 -28.560 1.00 35.41 H new ATOM 0 HD11 LEU A 19 -0.324 4.834 -30.703 1.00 63.21 H new ATOM 0 HD12 LEU A 19 -1.618 3.626 -30.895 1.00 63.21 H new ATOM 0 HD13 LEU A 19 -2.014 5.361 -30.889 1.00 63.21 H new ATOM 0 HD21 LEU A 19 -0.094 6.091 -28.593 1.00 53.21 H new ATOM 0 HD22 LEU A 19 -1.774 6.668 -28.697 1.00 53.21 H new ATOM 0 HD23 LEU A 19 -1.219 5.802 -27.245 1.00 53.21 H new ATOM 307 N ILE A 20 -6.004 4.012 -29.961 1.00 71.24 N ATOM 308 CA ILE A 20 -6.842 3.367 -30.964 1.00 74.52 C ATOM 309 C ILE A 20 -8.165 4.106 -31.133 1.00 51.24 C ATOM 310 O ILE A 20 -8.846 3.958 -32.147 1.00 72.21 O ATOM 311 CB ILE A 20 -7.131 1.899 -30.597 1.00 12.03 C ATOM 312 CG1 ILE A 20 -5.835 1.182 -30.212 1.00 53.24 C ATOM 313 CG2 ILE A 20 -7.813 1.187 -31.756 1.00 11.24 C ATOM 314 CD1 ILE A 20 -6.041 -0.259 -29.802 1.00 21.12 C ATOM 0 H ILE A 20 -6.399 4.018 -29.021 1.00 71.24 H new ATOM 0 HA ILE A 20 -6.289 3.397 -31.903 1.00 74.52 H new ATOM 0 HB ILE A 20 -7.803 1.880 -29.739 1.00 12.03 H new ATOM 0 HG12 ILE A 20 -5.146 1.216 -31.056 1.00 53.24 H new ATOM 0 HG13 ILE A 20 -5.361 1.721 -29.391 1.00 53.24 H new ATOM 0 HG21 ILE A 20 -8.010 0.151 -31.481 1.00 11.24 H new ATOM 0 HG22 ILE A 20 -8.754 1.687 -31.987 1.00 11.24 H new ATOM 0 HG23 ILE A 20 -7.164 1.213 -32.631 1.00 11.24 H new ATOM 0 HD11 ILE A 20 -5.081 -0.704 -29.543 1.00 21.12 H new ATOM 0 HD12 ILE A 20 -6.705 -0.300 -28.939 1.00 21.12 H new ATOM 0 HD13 ILE A 20 -6.486 -0.812 -30.629 1.00 21.12 H new ATOM 326 N GLY A 21 -8.522 4.906 -30.133 1.00 32.11 N ATOM 327 CA GLY A 21 -9.761 5.659 -30.191 1.00 74.10 C ATOM 328 C GLY A 21 -9.568 7.050 -30.762 1.00 35.21 C ATOM 329 O GLY A 21 -10.340 7.962 -30.467 1.00 34.42 O ATOM 0 H GLY A 21 -7.975 5.046 -29.284 1.00 32.11 H new ATOM 0 HA2 GLY A 21 -10.484 5.117 -30.800 1.00 74.10 H new ATOM 0 HA3 GLY A 21 -10.183 5.736 -29.189 1.00 74.10 H new ATOM 333 N ALA A 22 -8.534 7.214 -31.580 1.00 73.44 N ATOM 334 CA ALA A 22 -8.243 8.503 -32.194 1.00 5.10 C ATOM 335 C ALA A 22 -7.673 8.327 -33.598 1.00 20.05 C ATOM 336 O ALA A 22 -8.233 8.830 -34.572 1.00 62.11 O ATOM 337 CB ALA A 22 -7.276 9.294 -31.325 1.00 44.14 C ATOM 0 H ALA A 22 -7.884 6.470 -31.833 1.00 73.44 H new ATOM 0 HA ALA A 22 -9.178 9.058 -32.277 1.00 5.10 H new ATOM 0 HB1 ALA A 22 -7.067 10.255 -31.795 1.00 44.14 H new ATOM 0 HB2 ALA A 22 -7.721 9.459 -30.344 1.00 44.14 H new ATOM 0 HB3 ALA A 22 -6.347 8.735 -31.213 1.00 44.14 H new ATOM 343 N ILE A 23 -6.558 7.611 -33.693 1.00 4.22 N ATOM 344 CA ILE A 23 -5.913 7.369 -34.978 1.00 13.23 C ATOM 345 C ILE A 23 -6.884 6.738 -35.969 1.00 75.33 C ATOM 346 O ILE A 23 -6.773 6.941 -37.178 1.00 21.21 O ATOM 347 CB ILE A 23 -4.684 6.454 -34.827 1.00 44.23 C ATOM 348 CG1 ILE A 23 -5.116 5.047 -34.411 1.00 23.30 C ATOM 349 CG2 ILE A 23 -3.711 7.037 -33.813 1.00 44.13 C ATOM 350 CD1 ILE A 23 -3.961 4.082 -34.254 1.00 33.04 C ATOM 0 H ILE A 23 -6.082 7.188 -32.896 1.00 4.22 H new ATOM 0 HA ILE A 23 -5.589 8.338 -35.357 1.00 13.23 H new ATOM 0 HB ILE A 23 -4.178 6.388 -35.790 1.00 44.23 H new ATOM 0 HG12 ILE A 23 -5.660 5.106 -33.468 1.00 23.30 H new ATOM 0 HG13 ILE A 23 -5.809 4.654 -35.155 1.00 23.30 H new ATOM 0 HG21 ILE A 23 -2.847 6.379 -33.717 1.00 44.13 H new ATOM 0 HG22 ILE A 23 -3.382 8.021 -34.148 1.00 44.13 H new ATOM 0 HG23 ILE A 23 -4.205 7.130 -32.846 1.00 44.13 H new ATOM 0 HD11 ILE A 23 -4.341 3.104 -33.958 1.00 33.04 H new ATOM 0 HD12 ILE A 23 -3.430 3.993 -35.202 1.00 33.04 H new ATOM 0 HD13 ILE A 23 -3.279 4.453 -33.489 1.00 33.04 H new ATOM 362 N ALA A 24 -7.838 5.972 -35.449 1.00 54.43 N ATOM 363 CA ALA A 24 -8.832 5.314 -36.288 1.00 51.33 C ATOM 364 C ALA A 24 -8.179 4.297 -37.217 1.00 60.53 C ATOM 365 O ALA A 24 -8.030 4.523 -38.418 1.00 64.53 O ATOM 366 CB ALA A 24 -9.609 6.345 -37.094 1.00 44.22 C ATOM 0 H ALA A 24 -7.943 5.792 -34.451 1.00 54.43 H new ATOM 0 HA ALA A 24 -9.525 4.781 -35.637 1.00 51.33 H new ATOM 0 HB1 ALA A 24 -10.348 5.839 -37.716 1.00 44.22 H new ATOM 0 HB2 ALA A 24 -10.115 7.031 -36.415 1.00 44.22 H new ATOM 0 HB3 ALA A 24 -8.922 6.904 -37.729 1.00 44.22 H new ATOM 372 N PRO A 25 -7.779 3.148 -36.651 1.00 10.41 N ATOM 373 CA PRO A 25 -7.135 2.073 -37.411 1.00 1.01 C ATOM 374 C PRO A 25 -8.100 1.380 -38.366 1.00 73.40 C ATOM 375 O PRO A 25 -7.713 0.948 -39.452 1.00 52.43 O ATOM 376 CB PRO A 25 -6.667 1.102 -36.324 1.00 74.53 C ATOM 377 CG PRO A 25 -7.584 1.348 -35.176 1.00 73.42 C ATOM 378 CD PRO A 25 -7.925 2.811 -35.225 1.00 13.31 C ATOM 0 HA PRO A 25 -6.330 2.446 -38.043 1.00 1.01 H new ATOM 0 HB2 PRO A 25 -6.727 0.068 -36.664 1.00 74.53 H new ATOM 0 HB3 PRO A 25 -5.629 1.287 -36.048 1.00 74.53 H new ATOM 0 HG2 PRO A 25 -8.482 0.735 -35.255 1.00 73.42 H new ATOM 0 HG3 PRO A 25 -7.105 1.090 -34.232 1.00 73.42 H new ATOM 0 HD2 PRO A 25 -8.938 3.000 -34.869 1.00 13.31 H new ATOM 0 HD3 PRO A 25 -7.253 3.401 -34.602 1.00 13.31 H new ATOM 386 N LYS A 26 -9.359 1.275 -37.955 1.00 15.52 N ATOM 387 CA LYS A 26 -10.382 0.636 -38.774 1.00 71.12 C ATOM 388 C LYS A 26 -11.735 0.655 -38.070 1.00 3.55 C ATOM 389 O LYS A 26 -12.780 0.751 -38.713 1.00 33.24 O ATOM 390 CB LYS A 26 -9.982 -0.806 -39.092 1.00 64.51 C ATOM 391 CG LYS A 26 -9.460 -1.572 -37.889 1.00 25.23 C ATOM 392 CD LYS A 26 -9.066 -2.992 -38.259 1.00 71.32 C ATOM 393 CE LYS A 26 -7.848 -3.456 -37.475 1.00 10.20 C ATOM 394 NZ LYS A 26 -7.476 -4.859 -37.807 1.00 22.05 N ATOM 0 H LYS A 26 -9.696 1.625 -37.058 1.00 15.52 H new ATOM 0 HA LYS A 26 -10.469 1.197 -39.704 1.00 71.12 H new ATOM 0 HB2 LYS A 26 -10.845 -1.332 -39.500 1.00 64.51 H new ATOM 0 HB3 LYS A 26 -9.216 -0.799 -39.868 1.00 64.51 H new ATOM 0 HG2 LYS A 26 -8.598 -1.052 -37.471 1.00 25.23 H new ATOM 0 HG3 LYS A 26 -10.225 -1.596 -37.113 1.00 25.23 H new ATOM 0 HD2 LYS A 26 -9.902 -3.664 -38.066 1.00 71.32 H new ATOM 0 HD3 LYS A 26 -8.854 -3.045 -39.327 1.00 71.32 H new ATOM 0 HE2 LYS A 26 -7.006 -2.797 -37.688 1.00 10.20 H new ATOM 0 HE3 LYS A 26 -8.052 -3.377 -36.407 1.00 10.20 H new ATOM 0 HZ1 LYS A 26 -6.642 -5.138 -37.252 1.00 22.05 H new ATOM 0 HZ2 LYS A 26 -8.270 -5.492 -37.580 1.00 22.05 H new ATOM 0 HZ3 LYS A 26 -7.256 -4.929 -38.821 1.00 22.05 H new ATOM 408 N LYS A 27 -11.708 0.566 -36.744 1.00 44.11 N ATOM 409 CA LYS A 27 -12.931 0.576 -35.951 1.00 0.31 C ATOM 410 C LYS A 27 -13.837 1.732 -36.363 1.00 2.43 C ATOM 411 O LYS A 27 -14.831 2.023 -35.696 1.00 45.03 O ATOM 412 CB LYS A 27 -12.597 0.682 -34.461 1.00 45.23 C ATOM 413 CG LYS A 27 -11.621 1.800 -34.135 1.00 31.22 C ATOM 414 CD LYS A 27 -11.039 1.642 -32.740 1.00 40.11 C ATOM 415 CE LYS A 27 -11.910 2.319 -31.693 1.00 21.01 C ATOM 416 NZ LYS A 27 -11.139 2.655 -30.464 1.00 34.14 N ATOM 0 H LYS A 27 -10.851 0.486 -36.196 1.00 44.11 H new ATOM 0 HA LYS A 27 -13.460 -0.360 -36.133 1.00 0.31 H new ATOM 0 HB2 LYS A 27 -13.519 0.841 -33.901 1.00 45.23 H new ATOM 0 HB3 LYS A 27 -12.177 -0.265 -34.123 1.00 45.23 H new ATOM 0 HG2 LYS A 27 -10.815 1.806 -34.868 1.00 31.22 H new ATOM 0 HG3 LYS A 27 -12.129 2.762 -34.212 1.00 31.22 H new ATOM 0 HD2 LYS A 27 -10.941 0.583 -32.503 1.00 40.11 H new ATOM 0 HD3 LYS A 27 -10.037 2.069 -32.712 1.00 40.11 H new ATOM 0 HE2 LYS A 27 -12.341 3.229 -32.112 1.00 21.01 H new ATOM 0 HE3 LYS A 27 -12.741 1.663 -31.433 1.00 21.01 H new ATOM 0 HZ1 LYS A 27 -11.470 3.565 -30.084 1.00 34.14 H new ATOM 0 HZ2 LYS A 27 -11.280 1.911 -29.751 1.00 34.14 H new ATOM 0 HZ3 LYS A 27 -10.128 2.724 -30.697 1.00 34.14 H new TER 430 LYS A 27