USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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+ -140:sc= -0.203 (180deg=-2.35!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.645 -0.119 -2.336 1.00 24.30 N ATOM 2 CA LYS A 1 3.320 -0.516 -1.877 1.00 14.34 C ATOM 3 C LYS A 1 2.408 -0.837 -3.057 1.00 23.02 C ATOM 4 O LYS A 1 1.773 -1.891 -3.095 1.00 40.03 O ATOM 5 CB LYS A 1 2.699 0.595 -1.027 1.00 14.14 C ATOM 6 CG LYS A 1 1.588 0.111 -0.110 1.00 5.01 C ATOM 7 CD LYS A 1 1.582 0.869 1.207 1.00 44.10 C ATOM 8 CE LYS A 1 0.239 0.754 1.910 1.00 32.33 C ATOM 9 NZ LYS A 1 -0.575 1.992 1.759 1.00 63.21 N ATOM 0 H1 LYS A 1 5.247 0.094 -1.515 1.00 24.30 H new ATOM 0 H2 LYS A 1 5.069 -0.894 -2.885 1.00 24.30 H new ATOM 0 H3 LYS A 1 4.566 0.727 -2.936 1.00 24.30 H new ATOM 0 HA LYS A 1 3.428 -1.414 -1.269 1.00 14.34 H new ATOM 0 HB2 LYS A 1 3.480 1.059 -0.424 1.00 14.14 H new ATOM 0 HB3 LYS A 1 2.304 1.368 -1.687 1.00 14.14 H new ATOM 0 HG2 LYS A 1 0.626 0.235 -0.606 1.00 5.01 H new ATOM 0 HG3 LYS A 1 1.713 -0.955 0.083 1.00 5.01 H new ATOM 0 HD2 LYS A 1 2.368 0.481 1.855 1.00 44.10 H new ATOM 0 HD3 LYS A 1 1.810 1.919 1.025 1.00 44.10 H new ATOM 0 HE2 LYS A 1 -0.312 -0.094 1.504 1.00 32.33 H new ATOM 0 HE3 LYS A 1 0.400 0.552 2.969 1.00 32.33 H new ATOM 0 HZ1 LYS A 1 -1.483 1.873 2.252 1.00 63.21 H new ATOM 0 HZ2 LYS A 1 -0.061 2.798 2.169 1.00 63.21 H new ATOM 0 HZ3 LYS A 1 -0.751 2.171 0.750 1.00 63.21 H new ATOM 23 N LYS A 2 2.350 0.077 -4.019 1.00 53.22 N ATOM 24 CA LYS A 2 1.519 -0.109 -5.203 1.00 34.24 C ATOM 25 C LYS A 2 2.236 0.385 -6.455 1.00 22.03 C ATOM 26 O LYS A 2 3.110 1.250 -6.381 1.00 51.22 O ATOM 27 CB LYS A 2 0.189 0.630 -5.039 1.00 12.22 C ATOM 28 CG LYS A 2 0.349 2.112 -4.748 1.00 54.30 C ATOM 29 CD LYS A 2 0.074 2.956 -5.982 1.00 31.51 C ATOM 30 CE LYS A 2 0.811 4.285 -5.924 1.00 32.21 C ATOM 31 NZ LYS A 2 0.029 5.380 -6.562 1.00 4.42 N ATOM 0 H LYS A 2 2.869 0.955 -4.002 1.00 53.22 H new ATOM 0 HA LYS A 2 1.324 -1.176 -5.315 1.00 34.24 H new ATOM 0 HB2 LYS A 2 -0.399 0.508 -5.948 1.00 12.22 H new ATOM 0 HB3 LYS A 2 -0.376 0.168 -4.230 1.00 12.22 H new ATOM 0 HG2 LYS A 2 -0.332 2.402 -3.948 1.00 54.30 H new ATOM 0 HG3 LYS A 2 1.360 2.306 -4.391 1.00 54.30 H new ATOM 0 HD2 LYS A 2 0.379 2.408 -6.874 1.00 31.51 H new ATOM 0 HD3 LYS A 2 -0.997 3.136 -6.069 1.00 31.51 H new ATOM 0 HE2 LYS A 2 1.015 4.542 -4.885 1.00 32.21 H new ATOM 0 HE3 LYS A 2 1.775 4.188 -6.424 1.00 32.21 H new ATOM 0 HZ1 LYS A 2 0.565 6.269 -6.502 1.00 4.42 H new ATOM 0 HZ2 LYS A 2 -0.144 5.147 -7.561 1.00 4.42 H new ATOM 0 HZ3 LYS A 2 -0.880 5.490 -6.069 1.00 4.42 H new ATOM 45 N LEU A 3 1.862 -0.168 -7.603 1.00 34.32 N ATOM 46 CA LEU A 3 2.469 0.218 -8.872 1.00 75.40 C ATOM 47 C LEU A 3 1.844 -0.553 -10.031 1.00 24.42 C ATOM 48 O LEU A 3 1.056 -0.005 -10.801 1.00 30.40 O ATOM 49 CB LEU A 3 3.978 -0.029 -8.834 1.00 74.52 C ATOM 50 CG LEU A 3 4.699 0.015 -10.182 1.00 20.23 C ATOM 51 CD1 LEU A 3 5.856 1.001 -10.136 1.00 32.02 C ATOM 52 CD2 LEU A 3 5.193 -1.372 -10.568 1.00 51.20 C ATOM 0 H LEU A 3 1.141 -0.885 -7.681 1.00 34.32 H new ATOM 0 HA LEU A 3 2.285 1.281 -9.026 1.00 75.40 H new ATOM 0 HB2 LEU A 3 4.431 0.714 -8.178 1.00 74.52 H new ATOM 0 HB3 LEU A 3 4.155 -1.005 -8.381 1.00 74.52 H new ATOM 0 HG LEU A 3 3.992 0.351 -10.940 1.00 20.23 H new ATOM 0 HD11 LEU A 3 6.357 1.019 -11.104 1.00 32.02 H new ATOM 0 HD12 LEU A 3 5.477 1.996 -9.905 1.00 32.02 H new ATOM 0 HD13 LEU A 3 6.564 0.695 -9.366 1.00 32.02 H new ATOM 0 HD21 LEU A 3 5.704 -1.322 -11.530 1.00 51.20 H new ATOM 0 HD22 LEU A 3 5.885 -1.736 -9.809 1.00 51.20 H new ATOM 0 HD23 LEU A 3 4.345 -2.053 -10.643 1.00 51.20 H new ATOM 64 N SER A 4 2.201 -1.829 -10.147 1.00 2.43 N ATOM 65 CA SER A 4 1.677 -2.675 -11.212 1.00 64.04 C ATOM 66 C SER A 4 0.152 -2.652 -11.224 1.00 70.21 C ATOM 67 O SER A 4 -0.473 -2.730 -12.282 1.00 64.44 O ATOM 68 CB SER A 4 2.176 -4.111 -11.043 1.00 70.52 C ATOM 69 OG SER A 4 3.346 -4.339 -11.809 1.00 42.34 O ATOM 0 H SER A 4 2.851 -2.299 -9.516 1.00 2.43 H new ATOM 0 HA SER A 4 2.036 -2.283 -12.164 1.00 64.04 H new ATOM 0 HB2 SER A 4 2.383 -4.306 -9.991 1.00 70.52 H new ATOM 0 HB3 SER A 4 1.396 -4.808 -11.349 1.00 70.52 H new ATOM 0 HG SER A 4 3.645 -5.264 -11.682 1.00 42.34 H new ATOM 75 N ILE A 5 -0.441 -2.545 -10.040 1.00 1.52 N ATOM 76 CA ILE A 5 -1.893 -2.510 -9.913 1.00 65.31 C ATOM 77 C ILE A 5 -2.477 -1.287 -10.612 1.00 24.21 C ATOM 78 O ILE A 5 -3.624 -1.304 -11.059 1.00 3.50 O ATOM 79 CB ILE A 5 -2.329 -2.501 -8.436 1.00 44.30 C ATOM 80 CG1 ILE A 5 -3.839 -2.721 -8.326 1.00 63.50 C ATOM 81 CG2 ILE A 5 -1.930 -1.190 -7.775 1.00 21.05 C ATOM 82 CD1 ILE A 5 -4.291 -4.070 -8.840 1.00 72.21 C ATOM 0 H ILE A 5 0.062 -2.481 -9.155 1.00 1.52 H new ATOM 0 HA ILE A 5 -2.273 -3.414 -10.390 1.00 65.31 H new ATOM 0 HB ILE A 5 -1.824 -3.316 -7.918 1.00 44.30 H new ATOM 0 HG12 ILE A 5 -4.138 -2.620 -7.283 1.00 63.50 H new ATOM 0 HG13 ILE A 5 -4.354 -1.938 -8.883 1.00 63.50 H new ATOM 0 HG21 ILE A 5 -2.245 -1.198 -6.731 1.00 21.05 H new ATOM 0 HG22 ILE A 5 -0.848 -1.071 -7.827 1.00 21.05 H new ATOM 0 HG23 ILE A 5 -2.411 -0.360 -8.293 1.00 21.05 H new ATOM 0 HD11 ILE A 5 -5.372 -4.157 -8.731 1.00 72.21 H new ATOM 0 HD12 ILE A 5 -4.023 -4.167 -9.892 1.00 72.21 H new ATOM 0 HD13 ILE A 5 -3.804 -4.859 -8.267 1.00 72.21 H new ATOM 94 N TYR A 6 -1.680 -0.229 -10.704 1.00 4.40 N ATOM 95 CA TYR A 6 -2.117 1.004 -11.348 1.00 74.02 C ATOM 96 C TYR A 6 -1.324 1.263 -12.625 1.00 71.44 C ATOM 97 O TYR A 6 -1.401 2.344 -13.208 1.00 20.21 O ATOM 98 CB TYR A 6 -1.964 2.187 -10.391 1.00 23.13 C ATOM 99 CG TYR A 6 -3.042 2.253 -9.332 1.00 44.45 C ATOM 100 CD1 TYR A 6 -4.365 2.500 -9.675 1.00 72.03 C ATOM 101 CD2 TYR A 6 -2.736 2.069 -7.990 1.00 32.44 C ATOM 102 CE1 TYR A 6 -5.353 2.562 -8.712 1.00 1.44 C ATOM 103 CE2 TYR A 6 -3.718 2.128 -7.019 1.00 63.21 C ATOM 104 CZ TYR A 6 -5.024 2.375 -7.385 1.00 54.41 C ATOM 105 OH TYR A 6 -6.006 2.435 -6.422 1.00 44.32 O ATOM 0 H TYR A 6 -0.727 -0.200 -10.341 1.00 4.40 H new ATOM 0 HA TYR A 6 -3.169 0.892 -11.611 1.00 74.02 H new ATOM 0 HB2 TYR A 6 -0.991 2.126 -9.904 1.00 23.13 H new ATOM 0 HB3 TYR A 6 -1.975 3.113 -10.966 1.00 23.13 H new ATOM 0 HD1 TYR A 6 -4.626 2.646 -10.713 1.00 72.03 H new ATOM 0 HD2 TYR A 6 -1.714 1.877 -7.700 1.00 32.44 H new ATOM 0 HE1 TYR A 6 -6.377 2.756 -8.996 1.00 1.44 H new ATOM 0 HE2 TYR A 6 -3.464 1.981 -5.980 1.00 63.21 H new ATOM 0 HH TYR A 6 -5.609 2.281 -5.540 1.00 44.32 H new ATOM 115 N GLU A 7 -0.563 0.261 -13.054 1.00 63.15 N ATOM 116 CA GLU A 7 0.245 0.380 -14.263 1.00 22.44 C ATOM 117 C GLU A 7 -0.213 -0.617 -15.324 1.00 11.24 C ATOM 118 O GLU A 7 -0.246 -0.302 -16.513 1.00 51.42 O ATOM 119 CB GLU A 7 1.723 0.153 -13.939 1.00 23.43 C ATOM 120 CG GLU A 7 2.552 1.426 -13.953 1.00 41.11 C ATOM 121 CD GLU A 7 3.297 1.623 -15.259 1.00 72.22 C ATOM 122 OE1 GLU A 7 3.782 0.619 -15.822 1.00 75.30 O ATOM 123 OE2 GLU A 7 3.395 2.780 -15.718 1.00 62.23 O ATOM 0 H GLU A 7 -0.489 -0.641 -12.583 1.00 63.15 H new ATOM 0 HA GLU A 7 0.117 1.388 -14.657 1.00 22.44 H new ATOM 0 HB2 GLU A 7 1.804 -0.312 -12.956 1.00 23.43 H new ATOM 0 HB3 GLU A 7 2.140 -0.550 -14.660 1.00 23.43 H new ATOM 0 HG2 GLU A 7 1.900 2.282 -13.779 1.00 41.11 H new ATOM 0 HG3 GLU A 7 3.268 1.398 -13.131 1.00 41.11 H new ATOM 130 N ARG A 8 -0.565 -1.820 -14.884 1.00 32.53 N ATOM 131 CA ARG A 8 -1.020 -2.864 -15.795 1.00 22.03 C ATOM 132 C ARG A 8 -2.524 -2.761 -16.032 1.00 64.12 C ATOM 133 O ARG A 8 -3.061 -3.375 -16.954 1.00 64.50 O ATOM 134 CB ARG A 8 -0.674 -4.245 -15.235 1.00 34.20 C ATOM 135 CG ARG A 8 -1.587 -4.690 -14.104 1.00 13.20 C ATOM 136 CD ARG A 8 -0.831 -5.500 -13.063 1.00 4.31 C ATOM 137 NE ARG A 8 -1.308 -6.878 -12.989 1.00 11.14 N ATOM 138 CZ ARG A 8 -2.463 -7.226 -12.433 1.00 74.44 C ATOM 139 NH1 ARG A 8 -3.255 -6.302 -11.907 1.00 73.41 N ATOM 140 NH2 ARG A 8 -2.829 -8.502 -12.404 1.00 42.32 N ATOM 0 H ARG A 8 -0.544 -2.096 -13.902 1.00 32.53 H new ATOM 0 HA ARG A 8 -0.509 -2.728 -16.748 1.00 22.03 H new ATOM 0 HB2 ARG A 8 -0.724 -4.977 -16.041 1.00 34.20 H new ATOM 0 HB3 ARG A 8 0.355 -4.235 -14.877 1.00 34.20 H new ATOM 0 HG2 ARG A 8 -2.035 -3.816 -13.631 1.00 13.20 H new ATOM 0 HG3 ARG A 8 -2.404 -5.288 -14.508 1.00 13.20 H new ATOM 0 HD2 ARG A 8 0.232 -5.497 -13.303 1.00 4.31 H new ATOM 0 HD3 ARG A 8 -0.938 -5.026 -12.087 1.00 4.31 H new ATOM 0 HE ARG A 8 -0.723 -7.613 -13.386 1.00 11.14 H new ATOM 0 HH11 ARG A 8 -2.978 -5.321 -11.929 1.00 73.41 H new ATOM 0 HH12 ARG A 8 -4.141 -6.573 -11.481 1.00 73.41 H new ATOM 0 HH21 ARG A 8 -2.223 -9.216 -12.809 1.00 42.32 H new ATOM 0 HH22 ARG A 8 -3.716 -8.769 -11.977 1.00 42.32 H new ATOM 154 N VAL A 9 -3.198 -1.981 -15.194 1.00 1.42 N ATOM 155 CA VAL A 9 -4.639 -1.797 -15.312 1.00 54.55 C ATOM 156 C VAL A 9 -4.980 -0.364 -15.708 1.00 63.24 C ATOM 157 O VAL A 9 -5.832 -0.132 -16.566 1.00 25.13 O ATOM 158 CB VAL A 9 -5.359 -2.138 -13.994 1.00 52.13 C ATOM 159 CG1 VAL A 9 -6.860 -1.936 -14.137 1.00 50.33 C ATOM 160 CG2 VAL A 9 -5.043 -3.564 -13.569 1.00 52.10 C ATOM 0 H VAL A 9 -2.769 -1.466 -14.425 1.00 1.42 H new ATOM 0 HA VAL A 9 -4.981 -2.478 -16.091 1.00 54.55 H new ATOM 0 HB VAL A 9 -4.998 -1.463 -13.218 1.00 52.13 H new ATOM 0 HG11 VAL A 9 -7.352 -2.182 -13.196 1.00 50.33 H new ATOM 0 HG12 VAL A 9 -7.065 -0.896 -14.392 1.00 50.33 H new ATOM 0 HG13 VAL A 9 -7.241 -2.585 -14.926 1.00 50.33 H new ATOM 0 HG21 VAL A 9 -5.560 -3.789 -12.636 1.00 52.10 H new ATOM 0 HG22 VAL A 9 -5.374 -4.256 -14.343 1.00 52.10 H new ATOM 0 HG23 VAL A 9 -3.968 -3.670 -13.423 1.00 52.10 H new ATOM 170 N ALA A 10 -4.308 0.594 -15.078 1.00 63.32 N ATOM 171 CA ALA A 10 -4.537 2.004 -15.366 1.00 41.04 C ATOM 172 C ALA A 10 -3.552 2.518 -16.411 1.00 1.01 C ATOM 173 O ALA A 10 -2.964 3.589 -16.251 1.00 72.21 O ATOM 174 CB ALA A 10 -4.434 2.827 -14.091 1.00 21.12 C ATOM 0 H ALA A 10 -3.600 0.419 -14.365 1.00 63.32 H new ATOM 0 HA ALA A 10 -5.543 2.107 -15.771 1.00 41.04 H new ATOM 0 HB1 ALA A 10 -4.607 3.878 -14.321 1.00 21.12 H new ATOM 0 HB2 ALA A 10 -5.181 2.484 -13.375 1.00 21.12 H new ATOM 0 HB3 ALA A 10 -3.439 2.709 -13.661 1.00 21.12 H new ATOM 180 N LEU A 11 -3.375 1.749 -17.479 1.00 60.14 N ATOM 181 CA LEU A 11 -2.460 2.126 -18.551 1.00 3.42 C ATOM 182 C LEU A 11 -2.448 1.073 -19.654 1.00 21.45 C ATOM 183 O LEU A 11 -2.273 1.392 -20.830 1.00 31.33 O ATOM 184 CB LEU A 11 -1.047 2.318 -17.997 1.00 65.33 C ATOM 185 CG LEU A 11 -0.336 3.610 -18.403 1.00 31.43 C ATOM 186 CD1 LEU A 11 -0.433 4.643 -17.292 1.00 14.54 C ATOM 187 CD2 LEU A 11 1.119 3.332 -18.749 1.00 64.32 C ATOM 0 H LEU A 11 -3.853 0.860 -17.626 1.00 60.14 H new ATOM 0 HA LEU A 11 -2.808 3.067 -18.978 1.00 3.42 H new ATOM 0 HB2 LEU A 11 -1.097 2.281 -16.909 1.00 65.33 H new ATOM 0 HB3 LEU A 11 -0.435 1.474 -18.317 1.00 65.33 H new ATOM 0 HG LEU A 11 -0.829 4.011 -19.289 1.00 31.43 H new ATOM 0 HD11 LEU A 11 0.078 5.556 -17.598 1.00 14.54 H new ATOM 0 HD12 LEU A 11 -1.481 4.864 -17.091 1.00 14.54 H new ATOM 0 HD13 LEU A 11 0.034 4.251 -16.389 1.00 14.54 H new ATOM 0 HD21 LEU A 11 1.609 4.263 -19.036 1.00 64.32 H new ATOM 0 HD22 LEU A 11 1.625 2.908 -17.882 1.00 64.32 H new ATOM 0 HD23 LEU A 11 1.167 2.626 -19.578 1.00 64.32 H new ATOM 199 N PHE A 12 -2.637 -0.184 -19.266 1.00 33.22 N ATOM 200 CA PHE A 12 -2.650 -1.286 -20.222 1.00 2.55 C ATOM 201 C PHE A 12 -4.057 -1.521 -20.762 1.00 34.15 C ATOM 202 O PHE A 12 -4.248 -2.254 -21.731 1.00 45.23 O ATOM 203 CB PHE A 12 -2.122 -2.564 -19.566 1.00 53.42 C ATOM 204 CG PHE A 12 -0.967 -3.181 -20.301 1.00 4.24 C ATOM 205 CD1 PHE A 12 -1.006 -3.334 -21.677 1.00 44.42 C ATOM 206 CD2 PHE A 12 0.159 -3.608 -19.615 1.00 11.24 C ATOM 207 CE1 PHE A 12 0.056 -3.902 -22.355 1.00 61.02 C ATOM 208 CE2 PHE A 12 1.224 -4.177 -20.287 1.00 40.43 C ATOM 209 CZ PHE A 12 1.173 -4.323 -21.660 1.00 12.13 C ATOM 0 H PHE A 12 -2.783 -0.465 -18.296 1.00 33.22 H new ATOM 0 HA PHE A 12 -2.001 -1.019 -21.056 1.00 2.55 H new ATOM 0 HB2 PHE A 12 -1.814 -2.338 -18.545 1.00 53.42 H new ATOM 0 HB3 PHE A 12 -2.932 -3.291 -19.501 1.00 53.42 H new ATOM 0 HD1 PHE A 12 -1.876 -3.006 -22.226 1.00 44.42 H new ATOM 0 HD2 PHE A 12 0.205 -3.495 -18.542 1.00 11.24 H new ATOM 0 HE1 PHE A 12 0.013 -4.017 -23.428 1.00 61.02 H new ATOM 0 HE2 PHE A 12 2.095 -4.507 -19.740 1.00 40.43 H new ATOM 0 HZ PHE A 12 2.005 -4.765 -22.189 1.00 12.13 H new ATOM 219 N GLY A 13 -5.042 -0.894 -20.125 1.00 1.13 N ATOM 220 CA GLY A 13 -6.420 -1.048 -20.554 1.00 24.00 C ATOM 221 C GLY A 13 -7.167 0.270 -20.587 1.00 54.01 C ATOM 222 O GLY A 13 -8.371 0.303 -20.842 1.00 34.12 O ATOM 0 H GLY A 13 -4.910 -0.282 -19.320 1.00 1.13 H new ATOM 0 HA2 GLY A 13 -6.440 -1.499 -21.546 1.00 24.00 H new ATOM 0 HA3 GLY A 13 -6.932 -1.736 -19.881 1.00 24.00 H new ATOM 226 N VAL A 14 -6.453 1.361 -20.327 1.00 72.43 N ATOM 227 CA VAL A 14 -7.057 2.688 -20.328 1.00 23.12 C ATOM 228 C VAL A 14 -6.718 3.445 -21.607 1.00 11.11 C ATOM 229 O VAL A 14 -7.449 4.346 -22.020 1.00 53.12 O ATOM 230 CB VAL A 14 -6.592 3.516 -19.115 1.00 42.45 C ATOM 231 CG1 VAL A 14 -7.199 4.910 -19.157 1.00 11.35 C ATOM 232 CG2 VAL A 14 -6.950 2.808 -17.818 1.00 23.13 C ATOM 0 H VAL A 14 -5.456 1.352 -20.113 1.00 72.43 H new ATOM 0 HA VAL A 14 -8.136 2.546 -20.269 1.00 23.12 H new ATOM 0 HB VAL A 14 -5.508 3.616 -19.159 1.00 42.45 H new ATOM 0 HG11 VAL A 14 -6.860 5.481 -18.293 1.00 11.35 H new ATOM 0 HG12 VAL A 14 -6.887 5.415 -20.071 1.00 11.35 H new ATOM 0 HG13 VAL A 14 -8.286 4.834 -19.138 1.00 11.35 H new ATOM 0 HG21 VAL A 14 -6.614 3.407 -16.972 1.00 23.13 H new ATOM 0 HG22 VAL A 14 -8.030 2.675 -17.762 1.00 23.13 H new ATOM 0 HG23 VAL A 14 -6.463 1.834 -17.789 1.00 23.13 H new ATOM 242 N LEU A 15 -5.606 3.074 -22.231 1.00 24.34 N ATOM 243 CA LEU A 15 -5.169 3.717 -23.465 1.00 11.42 C ATOM 244 C LEU A 15 -5.906 3.141 -24.670 1.00 13.54 C ATOM 245 O LEU A 15 -5.676 3.553 -25.806 1.00 20.20 O ATOM 246 CB LEU A 15 -3.660 3.546 -23.646 1.00 41.14 C ATOM 247 CG LEU A 15 -2.790 3.953 -22.456 1.00 73.03 C ATOM 248 CD1 LEU A 15 -1.331 3.620 -22.723 1.00 64.31 C ATOM 249 CD2 LEU A 15 -2.955 5.436 -22.158 1.00 3.11 C ATOM 0 H LEU A 15 -4.990 2.330 -21.902 1.00 24.34 H new ATOM 0 HA LEU A 15 -5.402 4.779 -23.394 1.00 11.42 H new ATOM 0 HB2 LEU A 15 -3.458 2.500 -23.877 1.00 41.14 H new ATOM 0 HB3 LEU A 15 -3.350 4.129 -24.513 1.00 41.14 H new ATOM 0 HG LEU A 15 -3.116 3.389 -21.582 1.00 73.03 H new ATOM 0 HD11 LEU A 15 -0.727 3.917 -21.865 1.00 64.31 H new ATOM 0 HD12 LEU A 15 -1.227 2.547 -22.887 1.00 64.31 H new ATOM 0 HD13 LEU A 15 -0.992 4.157 -23.609 1.00 64.31 H new ATOM 0 HD21 LEU A 15 -2.329 5.708 -21.308 1.00 3.11 H new ATOM 0 HD22 LEU A 15 -2.656 6.018 -23.030 1.00 3.11 H new ATOM 0 HD23 LEU A 15 -3.998 5.646 -21.922 1.00 3.11 H new ATOM 261 N GLY A 16 -6.796 2.188 -24.412 1.00 71.42 N ATOM 262 CA GLY A 16 -7.555 1.572 -25.485 1.00 13.20 C ATOM 263 C GLY A 16 -8.309 2.589 -26.319 1.00 35.12 C ATOM 264 O GLY A 16 -8.693 2.309 -27.454 1.00 60.30 O ATOM 0 H GLY A 16 -7.005 1.831 -23.480 1.00 71.42 H new ATOM 0 HA2 GLY A 16 -6.878 1.009 -26.128 1.00 13.20 H new ATOM 0 HA3 GLY A 16 -8.261 0.857 -25.063 1.00 13.20 H new ATOM 268 N ALA A 17 -8.524 3.773 -25.754 1.00 72.40 N ATOM 269 CA ALA A 17 -9.237 4.834 -26.453 1.00 53.51 C ATOM 270 C ALA A 17 -8.318 6.017 -26.739 1.00 51.10 C ATOM 271 O ALA A 17 -8.734 7.008 -27.339 1.00 60.31 O ATOM 272 CB ALA A 17 -10.442 5.285 -25.641 1.00 34.44 C ATOM 0 H ALA A 17 -8.214 4.021 -24.814 1.00 72.40 H new ATOM 0 HA ALA A 17 -9.583 4.437 -27.407 1.00 53.51 H new ATOM 0 HB1 ALA A 17 -10.965 6.078 -26.176 1.00 34.44 H new ATOM 0 HB2 ALA A 17 -11.117 4.442 -25.492 1.00 34.44 H new ATOM 0 HB3 ALA A 17 -10.109 5.659 -24.673 1.00 34.44 H new ATOM 278 N ALA A 18 -7.067 5.907 -26.305 1.00 22.41 N ATOM 279 CA ALA A 18 -6.089 6.966 -26.516 1.00 3.53 C ATOM 280 C ALA A 18 -5.246 6.697 -27.758 1.00 32.12 C ATOM 281 O ALA A 18 -4.951 7.610 -28.530 1.00 70.35 O ATOM 282 CB ALA A 18 -5.196 7.112 -25.292 1.00 15.21 C ATOM 0 H ALA A 18 -6.707 5.094 -25.805 1.00 22.41 H new ATOM 0 HA ALA A 18 -6.630 7.899 -26.672 1.00 3.53 H new ATOM 0 HB1 ALA A 18 -4.470 7.907 -25.464 1.00 15.21 H new ATOM 0 HB2 ALA A 18 -5.807 7.360 -24.424 1.00 15.21 H new ATOM 0 HB3 ALA A 18 -4.671 6.174 -25.111 1.00 15.21 H new ATOM 288 N LEU A 19 -4.861 5.439 -27.944 1.00 51.32 N ATOM 289 CA LEU A 19 -4.051 5.049 -29.093 1.00 52.42 C ATOM 290 C LEU A 19 -4.925 4.487 -30.210 1.00 31.13 C ATOM 291 O LEU A 19 -4.540 4.500 -31.379 1.00 42.41 O ATOM 292 CB LEU A 19 -3.006 4.013 -28.677 1.00 42.11 C ATOM 293 CG LEU A 19 -1.574 4.528 -28.525 1.00 60.20 C ATOM 294 CD1 LEU A 19 -0.945 3.988 -27.250 1.00 15.45 C ATOM 295 CD2 LEU A 19 -0.738 4.144 -29.737 1.00 41.43 C ATOM 0 H LEU A 19 -5.097 4.672 -27.314 1.00 51.32 H new ATOM 0 HA LEU A 19 -3.543 5.938 -29.467 1.00 52.42 H new ATOM 0 HB2 LEU A 19 -3.316 3.575 -27.728 1.00 42.11 H new ATOM 0 HB3 LEU A 19 -3.006 3.210 -29.414 1.00 42.11 H new ATOM 0 HG LEU A 19 -1.605 5.616 -28.459 1.00 60.20 H new ATOM 0 HD11 LEU A 19 0.074 4.365 -27.159 1.00 15.45 H new ATOM 0 HD12 LEU A 19 -1.530 4.313 -26.390 1.00 15.45 H new ATOM 0 HD13 LEU A 19 -0.927 2.899 -27.286 1.00 15.45 H new ATOM 0 HD21 LEU A 19 0.278 4.519 -29.612 1.00 41.43 H new ATOM 0 HD22 LEU A 19 -0.715 3.059 -29.834 1.00 41.43 H new ATOM 0 HD23 LEU A 19 -1.177 4.579 -30.635 1.00 41.43 H new ATOM 307 N ILE A 20 -6.103 3.995 -29.841 1.00 52.51 N ATOM 308 CA ILE A 20 -7.033 3.432 -30.812 1.00 62.21 C ATOM 309 C ILE A 20 -8.329 4.234 -30.862 1.00 44.05 C ATOM 310 O ILE A 20 -9.063 4.186 -31.848 1.00 60.23 O ATOM 311 CB ILE A 20 -7.364 1.963 -30.488 1.00 3.03 C ATOM 312 CG1 ILE A 20 -6.080 1.175 -30.221 1.00 44.01 C ATOM 313 CG2 ILE A 20 -8.151 1.333 -31.627 1.00 51.51 C ATOM 314 CD1 ILE A 20 -6.325 -0.268 -29.838 1.00 45.24 C ATOM 0 H ILE A 20 -6.436 3.975 -28.877 1.00 52.51 H new ATOM 0 HA ILE A 20 -6.541 3.480 -31.784 1.00 62.21 H new ATOM 0 HB ILE A 20 -7.979 1.935 -29.589 1.00 3.03 H new ATOM 0 HG12 ILE A 20 -5.453 1.204 -31.112 1.00 44.01 H new ATOM 0 HG13 ILE A 20 -5.522 1.665 -29.423 1.00 44.01 H new ATOM 0 HG21 ILE A 20 -8.377 0.295 -31.383 1.00 51.51 H new ATOM 0 HG22 ILE A 20 -9.081 1.882 -31.774 1.00 51.51 H new ATOM 0 HG23 ILE A 20 -7.560 1.370 -32.542 1.00 51.51 H new ATOM 0 HD11 ILE A 20 -5.371 -0.765 -29.664 1.00 45.24 H new ATOM 0 HD12 ILE A 20 -6.926 -0.306 -28.929 1.00 45.24 H new ATOM 0 HD13 ILE A 20 -6.855 -0.774 -30.645 1.00 45.24 H new ATOM 326 N GLY A 21 -8.603 4.974 -29.792 1.00 24.30 N ATOM 327 CA GLY A 21 -9.809 5.778 -29.735 1.00 33.20 C ATOM 328 C GLY A 21 -9.592 7.187 -30.249 1.00 62.03 C ATOM 329 O GLY A 21 -10.372 8.091 -29.951 1.00 61.14 O ATOM 0 H GLY A 21 -8.011 5.031 -28.963 1.00 24.30 H new ATOM 0 HA2 GLY A 21 -10.591 5.297 -30.323 1.00 33.20 H new ATOM 0 HA3 GLY A 21 -10.165 5.821 -28.706 1.00 33.20 H new ATOM 333 N ALA A 22 -8.528 7.375 -31.023 1.00 5.33 N ATOM 334 CA ALA A 22 -8.210 8.684 -31.580 1.00 1.34 C ATOM 335 C ALA A 22 -7.883 8.584 -33.066 1.00 3.04 C ATOM 336 O ALA A 22 -8.632 9.075 -33.910 1.00 53.21 O ATOM 337 CB ALA A 22 -7.049 9.312 -30.823 1.00 2.22 C ATOM 0 H ALA A 22 -7.872 6.637 -31.278 1.00 5.33 H new ATOM 0 HA ALA A 22 -9.088 9.321 -31.470 1.00 1.34 H new ATOM 0 HB1 ALA A 22 -6.822 10.289 -31.250 1.00 2.22 H new ATOM 0 HB2 ALA A 22 -7.319 9.428 -29.773 1.00 2.22 H new ATOM 0 HB3 ALA A 22 -6.172 8.669 -30.903 1.00 2.22 H new ATOM 343 N ILE A 23 -6.760 7.946 -33.378 1.00 2.03 N ATOM 344 CA ILE A 23 -6.335 7.782 -34.762 1.00 64.32 C ATOM 345 C ILE A 23 -7.447 7.175 -35.611 1.00 12.44 C ATOM 346 O ILE A 23 -7.533 7.428 -36.812 1.00 14.11 O ATOM 347 CB ILE A 23 -5.083 6.891 -34.865 1.00 23.43 C ATOM 348 CG1 ILE A 23 -5.417 5.454 -34.457 1.00 13.54 C ATOM 349 CG2 ILE A 23 -3.964 7.447 -33.996 1.00 72.22 C ATOM 350 CD1 ILE A 23 -4.237 4.512 -34.540 1.00 10.14 C ATOM 0 H ILE A 23 -6.128 7.534 -32.691 1.00 2.03 H new ATOM 0 HA ILE A 23 -6.096 8.777 -35.138 1.00 64.32 H new ATOM 0 HB ILE A 23 -4.744 6.885 -35.901 1.00 23.43 H new ATOM 0 HG12 ILE A 23 -5.800 5.454 -33.436 1.00 13.54 H new ATOM 0 HG13 ILE A 23 -6.216 5.080 -35.097 1.00 13.54 H new ATOM 0 HG21 ILE A 23 -3.086 6.806 -34.079 1.00 72.22 H new ATOM 0 HG22 ILE A 23 -3.711 8.454 -34.328 1.00 72.22 H new ATOM 0 HG23 ILE A 23 -4.292 7.479 -32.957 1.00 72.22 H new ATOM 0 HD11 ILE A 23 -4.548 3.512 -34.237 1.00 10.14 H new ATOM 0 HD12 ILE A 23 -3.867 4.482 -35.565 1.00 10.14 H new ATOM 0 HD13 ILE A 23 -3.445 4.862 -33.878 1.00 10.14 H new ATOM 362 N ALA A 24 -8.298 6.375 -34.977 1.00 12.33 N ATOM 363 CA ALA A 24 -9.408 5.736 -35.672 1.00 72.11 C ATOM 364 C ALA A 24 -8.904 4.767 -36.736 1.00 52.04 C ATOM 365 O ALA A 24 -8.961 5.040 -37.936 1.00 31.24 O ATOM 366 CB ALA A 24 -10.314 6.786 -36.298 1.00 41.01 C ATOM 0 H ALA A 24 -8.240 6.154 -33.983 1.00 12.33 H new ATOM 0 HA ALA A 24 -9.982 5.166 -34.941 1.00 72.11 H new ATOM 0 HB1 ALA A 24 -11.139 6.294 -36.814 1.00 41.01 H new ATOM 0 HB2 ALA A 24 -10.710 7.436 -35.518 1.00 41.01 H new ATOM 0 HB3 ALA A 24 -9.743 7.381 -37.011 1.00 41.01 H new ATOM 372 N PRO A 25 -8.398 3.608 -36.290 1.00 62.13 N ATOM 373 CA PRO A 25 -7.874 2.575 -37.189 1.00 5.11 C ATOM 374 C PRO A 25 -8.974 1.896 -37.997 1.00 14.24 C ATOM 375 O PRO A 25 -8.826 1.666 -39.197 1.00 32.21 O ATOM 376 CB PRO A 25 -7.216 1.575 -36.235 1.00 33.15 C ATOM 377 CG PRO A 25 -7.932 1.759 -34.941 1.00 0.10 C ATOM 378 CD PRO A 25 -8.298 3.216 -34.874 1.00 75.13 C ATOM 0 HA PRO A 25 -7.192 2.989 -37.931 1.00 5.11 H new ATOM 0 HB2 PRO A 25 -7.316 0.553 -36.601 1.00 33.15 H new ATOM 0 HB3 PRO A 25 -6.149 1.772 -36.129 1.00 33.15 H new ATOM 0 HG2 PRO A 25 -8.821 1.131 -34.894 1.00 0.10 H new ATOM 0 HG3 PRO A 25 -7.298 1.477 -34.101 1.00 0.10 H new ATOM 0 HD2 PRO A 25 -9.240 3.370 -34.347 1.00 75.13 H new ATOM 0 HD3 PRO A 25 -7.540 3.797 -34.349 1.00 75.13 H new ATOM 386 N LYS A 26 -10.080 1.578 -37.331 1.00 44.21 N ATOM 387 CA LYS A 26 -11.208 0.927 -37.987 1.00 5.12 C ATOM 388 C LYS A 26 -12.490 1.121 -37.184 1.00 2.40 C ATOM 389 O LYS A 26 -13.427 0.329 -37.289 1.00 5.32 O ATOM 390 CB LYS A 26 -10.927 -0.567 -38.166 1.00 2.40 C ATOM 391 CG LYS A 26 -10.812 -0.994 -39.619 1.00 43.20 C ATOM 392 CD LYS A 26 -9.694 -2.005 -39.816 1.00 54.52 C ATOM 393 CE LYS A 26 -8.326 -1.362 -39.647 1.00 61.54 C ATOM 394 NZ LYS A 26 -7.242 -2.210 -40.217 1.00 4.24 N ATOM 0 H LYS A 26 -10.219 1.761 -36.337 1.00 44.21 H new ATOM 0 HA LYS A 26 -11.341 1.386 -38.967 1.00 5.12 H new ATOM 0 HB2 LYS A 26 -10.002 -0.819 -37.648 1.00 2.40 H new ATOM 0 HB3 LYS A 26 -11.724 -1.138 -37.690 1.00 2.40 H new ATOM 0 HG2 LYS A 26 -11.757 -1.426 -39.948 1.00 43.20 H new ATOM 0 HG3 LYS A 26 -10.627 -0.119 -40.243 1.00 43.20 H new ATOM 0 HD2 LYS A 26 -9.806 -2.818 -39.099 1.00 54.52 H new ATOM 0 HD3 LYS A 26 -9.770 -2.445 -40.810 1.00 54.52 H new ATOM 0 HE2 LYS A 26 -8.320 -0.387 -40.135 1.00 61.54 H new ATOM 0 HE3 LYS A 26 -8.134 -1.189 -38.588 1.00 61.54 H new ATOM 0 HZ1 LYS A 26 -6.325 -1.738 -40.083 1.00 4.24 H new ATOM 0 HZ2 LYS A 26 -7.232 -3.131 -39.734 1.00 4.24 H new ATOM 0 HZ3 LYS A 26 -7.412 -2.354 -41.233 1.00 4.24 H new ATOM 408 N LYS A 27 -12.526 2.181 -36.383 1.00 72.01 N ATOM 409 CA LYS A 27 -13.694 2.482 -35.564 1.00 73.11 C ATOM 410 C LYS A 27 -13.913 3.988 -35.460 1.00 64.02 C ATOM 411 O LYS A 27 -14.980 4.495 -35.805 1.00 13.54 O ATOM 412 CB LYS A 27 -13.531 1.882 -34.166 1.00 23.03 C ATOM 413 CG LYS A 27 -12.193 2.199 -33.521 1.00 2.25 C ATOM 414 CD LYS A 27 -12.254 3.485 -32.713 1.00 31.44 C ATOM 415 CE LYS A 27 -13.127 3.326 -31.478 1.00 35.55 C ATOM 416 NZ LYS A 27 -12.330 3.392 -30.222 1.00 22.42 N ATOM 0 H LYS A 27 -11.759 2.846 -36.284 1.00 72.01 H new ATOM 0 HA LYS A 27 -14.566 2.038 -36.044 1.00 73.11 H new ATOM 0 HB2 LYS A 27 -14.331 2.253 -33.525 1.00 23.03 H new ATOM 0 HB3 LYS A 27 -13.648 0.800 -34.228 1.00 23.03 H new ATOM 0 HG2 LYS A 27 -11.896 1.375 -32.873 1.00 2.25 H new ATOM 0 HG3 LYS A 27 -11.428 2.289 -34.293 1.00 2.25 H new ATOM 0 HD2 LYS A 27 -11.247 3.776 -32.413 1.00 31.44 H new ATOM 0 HD3 LYS A 27 -12.646 4.289 -33.336 1.00 31.44 H new ATOM 0 HE2 LYS A 27 -13.887 4.108 -31.467 1.00 35.55 H new ATOM 0 HE3 LYS A 27 -13.652 2.372 -31.525 1.00 35.55 H new ATOM 0 HZ1 LYS A 27 -12.686 2.685 -29.547 1.00 22.42 H new ATOM 0 HZ2 LYS A 27 -11.331 3.196 -30.434 1.00 22.42 H new ATOM 0 HZ3 LYS A 27 -12.415 4.341 -29.806 1.00 22.42 H new TER 430 LYS A 27