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+ -170:sc= 0 (180deg=-0.0804) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.546 3.010 -3.134 1.00 73.31 N ATOM 2 CA LYS A 1 2.201 2.617 -2.729 1.00 24.43 C ATOM 3 C LYS A 1 1.362 2.219 -3.939 1.00 44.41 C ATOM 4 O LYS A 1 0.619 1.239 -3.898 1.00 25.52 O ATOM 5 CB LYS A 1 1.519 3.760 -1.975 1.00 11.32 C ATOM 6 CG LYS A 1 0.235 3.348 -1.277 1.00 32.55 C ATOM 7 CD LYS A 1 -0.488 4.546 -0.684 1.00 25.33 C ATOM 8 CE LYS A 1 0.242 5.090 0.535 1.00 65.23 C ATOM 9 NZ LYS A 1 -0.703 5.507 1.607 1.00 2.11 N ATOM 0 H1 LYS A 1 4.146 3.112 -2.291 1.00 73.31 H new ATOM 0 H2 LYS A 1 3.947 2.282 -3.758 1.00 73.31 H new ATOM 0 H3 LYS A 1 3.505 3.917 -3.642 1.00 73.31 H new ATOM 0 HA LYS A 1 2.285 1.754 -2.069 1.00 24.43 H new ATOM 0 HB2 LYS A 1 2.212 4.161 -1.235 1.00 11.32 H new ATOM 0 HB3 LYS A 1 1.299 4.566 -2.675 1.00 11.32 H new ATOM 0 HG2 LYS A 1 -0.419 2.842 -1.987 1.00 32.55 H new ATOM 0 HG3 LYS A 1 0.463 2.632 -0.487 1.00 32.55 H new ATOM 0 HD2 LYS A 1 -0.575 5.329 -1.437 1.00 25.33 H new ATOM 0 HD3 LYS A 1 -1.502 4.259 -0.404 1.00 25.33 H new ATOM 0 HE2 LYS A 1 0.918 4.328 0.923 1.00 65.23 H new ATOM 0 HE3 LYS A 1 0.856 5.941 0.241 1.00 65.23 H new ATOM 0 HZ1 LYS A 1 -0.167 5.872 2.420 1.00 2.11 H new ATOM 0 HZ2 LYS A 1 -1.332 6.252 1.245 1.00 2.11 H new ATOM 0 HZ3 LYS A 1 -1.271 4.689 1.906 1.00 2.11 H new ATOM 23 N LYS A 2 1.487 2.987 -5.017 1.00 33.52 N ATOM 24 CA LYS A 2 0.742 2.714 -6.241 1.00 24.24 C ATOM 25 C LYS A 2 1.688 2.534 -7.424 1.00 21.32 C ATOM 26 O LYS A 2 2.709 3.215 -7.525 1.00 24.12 O ATOM 27 CB LYS A 2 -0.241 3.851 -6.528 1.00 65.02 C ATOM 28 CG LYS A 2 -1.298 4.027 -5.453 1.00 14.14 C ATOM 29 CD LYS A 2 -2.036 5.347 -5.607 1.00 30.42 C ATOM 30 CE LYS A 2 -2.903 5.645 -4.394 1.00 14.35 C ATOM 31 NZ LYS A 2 -4.123 6.418 -4.760 1.00 63.30 N ATOM 0 H LYS A 2 2.097 3.803 -5.068 1.00 33.52 H new ATOM 0 HA LYS A 2 0.185 1.788 -6.100 1.00 24.24 H new ATOM 0 HB2 LYS A 2 0.315 4.782 -6.635 1.00 65.02 H new ATOM 0 HB3 LYS A 2 -0.733 3.662 -7.482 1.00 65.02 H new ATOM 0 HG2 LYS A 2 -2.010 3.203 -5.503 1.00 14.14 H new ATOM 0 HG3 LYS A 2 -0.829 3.984 -4.470 1.00 14.14 H new ATOM 0 HD2 LYS A 2 -1.316 6.153 -5.748 1.00 30.42 H new ATOM 0 HD3 LYS A 2 -2.658 5.315 -6.501 1.00 30.42 H new ATOM 0 HE2 LYS A 2 -3.195 4.709 -3.918 1.00 14.35 H new ATOM 0 HE3 LYS A 2 -2.323 6.207 -3.662 1.00 14.35 H new ATOM 0 HZ1 LYS A 2 -4.687 6.601 -3.906 1.00 63.30 H new ATOM 0 HZ2 LYS A 2 -3.845 7.322 -5.191 1.00 63.30 H new ATOM 0 HZ3 LYS A 2 -4.690 5.871 -5.439 1.00 63.30 H new ATOM 45 N LEU A 3 1.341 1.614 -8.318 1.00 4.15 N ATOM 46 CA LEU A 3 2.159 1.346 -9.496 1.00 31.44 C ATOM 47 C LEU A 3 1.475 0.340 -10.416 1.00 35.34 C ATOM 48 O LEU A 3 1.097 0.669 -11.540 1.00 33.20 O ATOM 49 CB LEU A 3 3.533 0.819 -9.078 1.00 1.11 C ATOM 50 CG LEU A 3 4.676 1.070 -10.062 1.00 53.24 C ATOM 51 CD1 LEU A 3 4.420 0.343 -11.373 1.00 42.14 C ATOM 52 CD2 LEU A 3 4.854 2.562 -10.304 1.00 13.12 C ATOM 0 H LEU A 3 0.500 1.042 -8.250 1.00 4.15 H new ATOM 0 HA LEU A 3 2.286 2.282 -10.041 1.00 31.44 H new ATOM 0 HB2 LEU A 3 3.798 1.271 -8.122 1.00 1.11 H new ATOM 0 HB3 LEU A 3 3.453 -0.255 -8.912 1.00 1.11 H new ATOM 0 HG LEU A 3 5.596 0.680 -9.627 1.00 53.24 H new ATOM 0 HD11 LEU A 3 5.244 0.533 -12.061 1.00 42.14 H new ATOM 0 HD12 LEU A 3 4.343 -0.728 -11.186 1.00 42.14 H new ATOM 0 HD13 LEU A 3 3.490 0.702 -11.813 1.00 42.14 H new ATOM 0 HD21 LEU A 3 5.672 2.722 -11.007 1.00 13.12 H new ATOM 0 HD22 LEU A 3 3.934 2.976 -10.717 1.00 13.12 H new ATOM 0 HD23 LEU A 3 5.084 3.059 -9.361 1.00 13.12 H new ATOM 64 N SER A 4 1.316 -0.887 -9.929 1.00 64.23 N ATOM 65 CA SER A 4 0.679 -1.942 -10.708 1.00 54.14 C ATOM 66 C SER A 4 -0.691 -1.495 -11.209 1.00 54.31 C ATOM 67 O SER A 4 -1.125 -1.883 -12.294 1.00 61.41 O ATOM 68 CB SER A 4 0.537 -3.212 -9.867 1.00 41.12 C ATOM 69 OG SER A 4 1.647 -4.073 -10.053 1.00 71.22 O ATOM 0 H SER A 4 1.620 -1.175 -8.999 1.00 64.23 H new ATOM 0 HA SER A 4 1.311 -2.155 -11.570 1.00 54.14 H new ATOM 0 HB2 SER A 4 0.451 -2.947 -8.813 1.00 41.12 H new ATOM 0 HB3 SER A 4 -0.381 -3.732 -10.140 1.00 41.12 H new ATOM 0 HG SER A 4 1.533 -4.877 -9.504 1.00 71.22 H new ATOM 75 N ILE A 5 -1.368 -0.676 -10.411 1.00 3.24 N ATOM 76 CA ILE A 5 -2.688 -0.174 -10.772 1.00 63.53 C ATOM 77 C ILE A 5 -2.629 0.659 -12.048 1.00 5.22 C ATOM 78 O ILE A 5 -3.606 0.746 -12.791 1.00 72.32 O ATOM 79 CB ILE A 5 -3.295 0.678 -9.643 1.00 10.23 C ATOM 80 CG1 ILE A 5 -4.775 0.952 -9.920 1.00 64.00 C ATOM 81 CG2 ILE A 5 -2.528 1.984 -9.494 1.00 31.44 C ATOM 82 CD1 ILE A 5 -5.663 -0.252 -9.701 1.00 74.32 C ATOM 0 H ILE A 5 -1.024 -0.346 -9.509 1.00 3.24 H new ATOM 0 HA ILE A 5 -3.322 -1.045 -10.939 1.00 63.53 H new ATOM 0 HB ILE A 5 -3.216 0.124 -8.708 1.00 10.23 H new ATOM 0 HG12 ILE A 5 -5.113 1.764 -9.276 1.00 64.00 H new ATOM 0 HG13 ILE A 5 -4.887 1.293 -10.949 1.00 64.00 H new ATOM 0 HG21 ILE A 5 -2.969 2.576 -8.692 1.00 31.44 H new ATOM 0 HG22 ILE A 5 -1.486 1.769 -9.256 1.00 31.44 H new ATOM 0 HG23 ILE A 5 -2.578 2.544 -10.428 1.00 31.44 H new ATOM 0 HD11 ILE A 5 -6.698 0.015 -9.916 1.00 74.32 H new ATOM 0 HD12 ILE A 5 -5.351 -1.059 -10.364 1.00 74.32 H new ATOM 0 HD13 ILE A 5 -5.581 -0.581 -8.665 1.00 74.32 H new ATOM 94 N TYR A 6 -1.475 1.270 -12.296 1.00 33.13 N ATOM 95 CA TYR A 6 -1.288 2.098 -13.481 1.00 71.44 C ATOM 96 C TYR A 6 -0.262 1.475 -14.424 1.00 12.42 C ATOM 97 O TYR A 6 0.210 2.122 -15.358 1.00 72.13 O ATOM 98 CB TYR A 6 -0.842 3.505 -13.081 1.00 70.14 C ATOM 99 CG TYR A 6 -1.787 4.189 -12.120 1.00 12.40 C ATOM 100 CD1 TYR A 6 -3.133 4.345 -12.429 1.00 63.45 C ATOM 101 CD2 TYR A 6 -1.335 4.680 -10.901 1.00 44.13 C ATOM 102 CE1 TYR A 6 -3.999 4.970 -11.554 1.00 74.14 C ATOM 103 CE2 TYR A 6 -2.195 5.306 -10.019 1.00 65.53 C ATOM 104 CZ TYR A 6 -3.526 5.448 -10.351 1.00 2.54 C ATOM 105 OH TYR A 6 -4.386 6.071 -9.475 1.00 73.25 O ATOM 0 H TYR A 6 -0.656 1.207 -11.692 1.00 33.13 H new ATOM 0 HA TYR A 6 -2.243 2.162 -14.003 1.00 71.44 H new ATOM 0 HB2 TYR A 6 0.147 3.448 -12.626 1.00 70.14 H new ATOM 0 HB3 TYR A 6 -0.745 4.115 -13.979 1.00 70.14 H new ATOM 0 HD1 TYR A 6 -3.508 3.971 -13.370 1.00 63.45 H new ATOM 0 HD2 TYR A 6 -0.293 4.570 -10.638 1.00 44.13 H new ATOM 0 HE1 TYR A 6 -5.042 5.084 -11.811 1.00 74.14 H new ATOM 0 HE2 TYR A 6 -1.827 5.682 -9.076 1.00 65.53 H new ATOM 0 HH TYR A 6 -3.894 6.347 -8.674 1.00 73.25 H new ATOM 115 N GLU A 7 0.077 0.215 -14.170 1.00 51.21 N ATOM 116 CA GLU A 7 1.047 -0.495 -14.995 1.00 51.04 C ATOM 117 C GLU A 7 0.409 -1.713 -15.658 1.00 3.21 C ATOM 118 O GLU A 7 0.671 -2.006 -16.824 1.00 65.44 O ATOM 119 CB GLU A 7 2.247 -0.930 -14.151 1.00 52.33 C ATOM 120 CG GLU A 7 3.513 -0.143 -14.443 1.00 3.51 C ATOM 121 CD GLU A 7 4.773 -0.943 -14.174 1.00 13.03 C ATOM 122 OE1 GLU A 7 4.704 -1.907 -13.383 1.00 22.31 O ATOM 123 OE2 GLU A 7 5.826 -0.605 -14.753 1.00 21.52 O ATOM 0 H GLU A 7 -0.305 -0.334 -13.400 1.00 51.21 H new ATOM 0 HA GLU A 7 1.389 0.185 -15.775 1.00 51.04 H new ATOM 0 HB2 GLU A 7 1.997 -0.821 -13.096 1.00 52.33 H new ATOM 0 HB3 GLU A 7 2.439 -1.989 -14.326 1.00 52.33 H new ATOM 0 HG2 GLU A 7 3.506 0.176 -15.485 1.00 3.51 H new ATOM 0 HG3 GLU A 7 3.524 0.760 -13.833 1.00 3.51 H new ATOM 130 N ARG A 8 -0.429 -2.418 -14.905 1.00 4.11 N ATOM 131 CA ARG A 8 -1.102 -3.605 -15.418 1.00 14.24 C ATOM 132 C ARG A 8 -2.406 -3.230 -16.118 1.00 24.45 C ATOM 133 O ARG A 8 -3.004 -4.048 -16.817 1.00 42.33 O ATOM 134 CB ARG A 8 -1.386 -4.588 -14.280 1.00 51.41 C ATOM 135 CG ARG A 8 -2.542 -4.168 -13.387 1.00 31.02 C ATOM 136 CD ARG A 8 -2.277 -4.518 -11.931 1.00 24.00 C ATOM 137 NE ARG A 8 -3.259 -5.463 -11.407 1.00 54.21 N ATOM 138 CZ ARG A 8 -3.060 -6.206 -10.324 1.00 51.22 C ATOM 139 NH1 ARG A 8 -1.920 -6.114 -9.654 1.00 1.22 N ATOM 140 NH2 ARG A 8 -4.003 -7.043 -9.910 1.00 4.34 N ATOM 0 H ARG A 8 -0.658 -2.188 -13.938 1.00 4.11 H new ATOM 0 HA ARG A 8 -0.443 -4.081 -16.144 1.00 14.24 H new ATOM 0 HB2 ARG A 8 -1.603 -5.569 -14.704 1.00 51.41 H new ATOM 0 HB3 ARG A 8 -0.488 -4.695 -13.671 1.00 51.41 H new ATOM 0 HG2 ARG A 8 -2.704 -3.094 -13.481 1.00 31.02 H new ATOM 0 HG3 ARG A 8 -3.457 -4.658 -13.720 1.00 31.02 H new ATOM 0 HD2 ARG A 8 -1.278 -4.944 -11.837 1.00 24.00 H new ATOM 0 HD3 ARG A 8 -2.293 -3.608 -11.331 1.00 24.00 H new ATOM 0 HE ARG A 8 -4.147 -5.558 -11.900 1.00 54.21 H new ATOM 0 HH11 ARG A 8 -1.193 -5.472 -9.970 1.00 1.22 H new ATOM 0 HH12 ARG A 8 -1.769 -6.686 -8.823 1.00 1.22 H new ATOM 0 HH21 ARG A 8 -4.881 -7.116 -10.424 1.00 4.34 H new ATOM 0 HH22 ARG A 8 -3.849 -7.613 -9.078 1.00 4.34 H new ATOM 154 N VAL A 9 -2.840 -1.989 -15.923 1.00 74.33 N ATOM 155 CA VAL A 9 -4.072 -1.506 -16.536 1.00 30.11 C ATOM 156 C VAL A 9 -3.785 -0.410 -17.556 1.00 71.10 C ATOM 157 O VAL A 9 -4.347 -0.404 -18.651 1.00 33.33 O ATOM 158 CB VAL A 9 -5.050 -0.963 -15.477 1.00 72.41 C ATOM 159 CG1 VAL A 9 -6.397 -0.643 -16.108 1.00 45.22 C ATOM 160 CG2 VAL A 9 -5.209 -1.960 -14.339 1.00 75.20 C ATOM 0 H VAL A 9 -2.357 -1.300 -15.346 1.00 74.33 H new ATOM 0 HA VAL A 9 -4.530 -2.357 -17.040 1.00 30.11 H new ATOM 0 HB VAL A 9 -4.639 -0.040 -15.067 1.00 72.41 H new ATOM 0 HG11 VAL A 9 -7.075 -0.261 -15.345 1.00 45.22 H new ATOM 0 HG12 VAL A 9 -6.265 0.109 -16.886 1.00 45.22 H new ATOM 0 HG13 VAL A 9 -6.818 -1.548 -16.546 1.00 45.22 H new ATOM 0 HG21 VAL A 9 -5.903 -1.561 -13.600 1.00 75.20 H new ATOM 0 HG22 VAL A 9 -5.597 -2.900 -14.731 1.00 75.20 H new ATOM 0 HG23 VAL A 9 -4.241 -2.135 -13.870 1.00 75.20 H new ATOM 170 N ALA A 10 -2.906 0.517 -17.189 1.00 62.53 N ATOM 171 CA ALA A 10 -2.542 1.617 -18.073 1.00 62.34 C ATOM 172 C ALA A 10 -1.309 1.270 -18.902 1.00 13.51 C ATOM 173 O ALA A 10 -0.396 2.084 -19.045 1.00 2.43 O ATOM 174 CB ALA A 10 -2.299 2.884 -17.267 1.00 31.22 C ATOM 0 H ALA A 10 -2.433 0.528 -16.285 1.00 62.53 H new ATOM 0 HA ALA A 10 -3.372 1.790 -18.758 1.00 62.34 H new ATOM 0 HB1 ALA A 10 -2.028 3.697 -17.940 1.00 31.22 H new ATOM 0 HB2 ALA A 10 -3.206 3.149 -16.724 1.00 31.22 H new ATOM 0 HB3 ALA A 10 -1.488 2.714 -16.558 1.00 31.22 H new ATOM 180 N LEU A 11 -1.289 0.059 -19.445 1.00 70.44 N ATOM 181 CA LEU A 11 -0.167 -0.396 -20.260 1.00 33.01 C ATOM 182 C LEU A 11 -0.394 -1.822 -20.751 1.00 60.14 C ATOM 183 O LEU A 11 0.048 -2.192 -21.839 1.00 74.54 O ATOM 184 CB LEU A 11 1.134 -0.321 -19.459 1.00 34.34 C ATOM 185 CG LEU A 11 2.314 0.354 -20.157 1.00 42.21 C ATOM 186 CD1 LEU A 11 2.465 1.791 -19.682 1.00 32.12 C ATOM 187 CD2 LEU A 11 3.597 -0.428 -19.913 1.00 13.42 C ATOM 0 H LEU A 11 -2.036 -0.626 -19.336 1.00 70.44 H new ATOM 0 HA LEU A 11 -0.090 0.259 -21.128 1.00 33.01 H new ATOM 0 HB2 LEU A 11 0.935 0.212 -18.529 1.00 34.34 H new ATOM 0 HB3 LEU A 11 1.429 -1.335 -19.188 1.00 34.34 H new ATOM 0 HG LEU A 11 2.118 0.366 -21.229 1.00 42.21 H new ATOM 0 HD11 LEU A 11 3.310 2.255 -20.190 1.00 32.12 H new ATOM 0 HD12 LEU A 11 1.555 2.347 -19.909 1.00 32.12 H new ATOM 0 HD13 LEU A 11 2.638 1.802 -18.606 1.00 32.12 H new ATOM 0 HD21 LEU A 11 4.427 0.067 -20.418 1.00 13.42 H new ATOM 0 HD22 LEU A 11 3.798 -0.473 -18.843 1.00 13.42 H new ATOM 0 HD23 LEU A 11 3.487 -1.439 -20.304 1.00 13.42 H new ATOM 199 N PHE A 12 -1.087 -2.618 -19.943 1.00 42.24 N ATOM 200 CA PHE A 12 -1.374 -4.003 -20.296 1.00 64.35 C ATOM 201 C PHE A 12 -2.723 -4.117 -20.999 1.00 73.32 C ATOM 202 O PHE A 12 -3.056 -5.159 -21.562 1.00 74.22 O ATOM 203 CB PHE A 12 -1.361 -4.884 -19.045 1.00 55.31 C ATOM 204 CG PHE A 12 -0.638 -6.186 -19.235 1.00 62.15 C ATOM 205 CD1 PHE A 12 0.673 -6.206 -19.685 1.00 75.52 C ATOM 206 CD2 PHE A 12 -1.268 -7.390 -18.965 1.00 52.01 C ATOM 207 CE1 PHE A 12 1.341 -7.403 -19.861 1.00 65.21 C ATOM 208 CE2 PHE A 12 -0.604 -8.590 -19.139 1.00 13.43 C ATOM 209 CZ PHE A 12 0.702 -8.596 -19.588 1.00 73.34 C ATOM 0 H PHE A 12 -1.460 -2.327 -19.039 1.00 42.24 H new ATOM 0 HA PHE A 12 -0.598 -4.345 -20.981 1.00 64.35 H new ATOM 0 HB2 PHE A 12 -0.893 -4.334 -18.228 1.00 55.31 H new ATOM 0 HB3 PHE A 12 -2.388 -5.089 -18.744 1.00 55.31 H new ATOM 0 HD1 PHE A 12 1.178 -5.276 -19.900 1.00 75.52 H new ATOM 0 HD2 PHE A 12 -2.290 -7.391 -18.615 1.00 52.01 H new ATOM 0 HE1 PHE A 12 2.362 -7.405 -20.212 1.00 65.21 H new ATOM 0 HE2 PHE A 12 -1.106 -9.522 -18.924 1.00 13.43 H new ATOM 0 HZ PHE A 12 1.223 -9.532 -19.725 1.00 73.34 H new ATOM 219 N GLY A 13 -3.497 -3.037 -20.961 1.00 10.42 N ATOM 220 CA GLY A 13 -4.802 -3.035 -21.596 1.00 63.53 C ATOM 221 C GLY A 13 -4.854 -2.131 -22.812 1.00 22.13 C ATOM 222 O GLY A 13 -5.748 -2.254 -23.649 1.00 33.45 O ATOM 0 H GLY A 13 -3.243 -2.162 -20.501 1.00 10.42 H new ATOM 0 HA2 GLY A 13 -5.060 -4.052 -21.892 1.00 63.53 H new ATOM 0 HA3 GLY A 13 -5.553 -2.712 -20.875 1.00 63.53 H new ATOM 226 N VAL A 14 -3.893 -1.218 -22.909 1.00 52.53 N ATOM 227 CA VAL A 14 -3.833 -0.288 -24.031 1.00 14.11 C ATOM 228 C VAL A 14 -3.060 -0.887 -25.200 1.00 50.33 C ATOM 229 O VAL A 14 -3.628 -1.164 -26.258 1.00 1.23 O ATOM 230 CB VAL A 14 -3.175 1.043 -23.622 1.00 50.22 C ATOM 231 CG1 VAL A 14 -3.107 1.992 -24.809 1.00 13.20 C ATOM 232 CG2 VAL A 14 -3.931 1.677 -22.464 1.00 42.43 C ATOM 0 H VAL A 14 -3.146 -1.102 -22.225 1.00 52.53 H new ATOM 0 HA VAL A 14 -4.861 -0.097 -24.339 1.00 14.11 H new ATOM 0 HB VAL A 14 -2.156 0.839 -23.292 1.00 50.22 H new ATOM 0 HG11 VAL A 14 -2.639 2.927 -24.501 1.00 13.20 H new ATOM 0 HG12 VAL A 14 -2.518 1.537 -25.605 1.00 13.20 H new ATOM 0 HG13 VAL A 14 -4.115 2.193 -25.172 1.00 13.20 H new ATOM 0 HG21 VAL A 14 -3.452 2.617 -22.188 1.00 42.43 H new ATOM 0 HG22 VAL A 14 -4.961 1.869 -22.764 1.00 42.43 H new ATOM 0 HG23 VAL A 14 -3.922 1.000 -21.609 1.00 42.43 H new ATOM 242 N LEU A 15 -1.761 -1.085 -25.004 1.00 13.21 N ATOM 243 CA LEU A 15 -0.908 -1.652 -26.042 1.00 72.25 C ATOM 244 C LEU A 15 -1.173 -0.986 -27.389 1.00 1.12 C ATOM 245 O LEU A 15 -1.025 -1.607 -28.440 1.00 72.32 O ATOM 246 CB LEU A 15 -1.140 -3.160 -26.153 1.00 25.24 C ATOM 247 CG LEU A 15 -0.966 -3.962 -24.862 1.00 50.12 C ATOM 248 CD1 LEU A 15 -1.731 -5.274 -24.942 1.00 62.00 C ATOM 249 CD2 LEU A 15 0.509 -4.218 -24.588 1.00 13.15 C ATOM 0 H LEU A 15 -1.276 -0.861 -24.135 1.00 13.21 H new ATOM 0 HA LEU A 15 0.130 -1.469 -25.764 1.00 72.25 H new ATOM 0 HB2 LEU A 15 -2.150 -3.326 -26.527 1.00 25.24 H new ATOM 0 HB3 LEU A 15 -0.454 -3.559 -26.900 1.00 25.24 H new ATOM 0 HG LEU A 15 -1.372 -3.378 -24.036 1.00 50.12 H new ATOM 0 HD11 LEU A 15 -1.596 -5.831 -24.015 1.00 62.00 H new ATOM 0 HD12 LEU A 15 -2.791 -5.069 -25.090 1.00 62.00 H new ATOM 0 HD13 LEU A 15 -1.355 -5.864 -25.778 1.00 62.00 H new ATOM 0 HD21 LEU A 15 0.614 -4.790 -23.666 1.00 13.15 H new ATOM 0 HD22 LEU A 15 0.940 -4.782 -25.415 1.00 13.15 H new ATOM 0 HD23 LEU A 15 1.031 -3.266 -24.486 1.00 13.15 H new ATOM 261 N GLY A 16 -1.563 0.285 -27.348 1.00 73.42 N ATOM 262 CA GLY A 16 -1.840 1.015 -28.571 1.00 72.02 C ATOM 263 C GLY A 16 -2.784 0.267 -29.492 1.00 42.21 C ATOM 264 O GLY A 16 -2.722 0.420 -30.712 1.00 31.53 O ATOM 0 H GLY A 16 -1.692 0.821 -26.490 1.00 73.42 H new ATOM 0 HA2 GLY A 16 -2.272 1.984 -28.322 1.00 72.02 H new ATOM 0 HA3 GLY A 16 -0.904 1.209 -29.095 1.00 72.02 H new ATOM 268 N ALA A 17 -3.659 -0.545 -28.908 1.00 2.33 N ATOM 269 CA ALA A 17 -4.619 -1.319 -29.684 1.00 54.21 C ATOM 270 C ALA A 17 -6.013 -1.239 -29.070 1.00 21.20 C ATOM 271 O ALA A 17 -6.890 -0.547 -29.586 1.00 1.25 O ATOM 272 CB ALA A 17 -4.168 -2.768 -29.788 1.00 33.21 C ATOM 0 H ALA A 17 -3.723 -0.684 -27.899 1.00 2.33 H new ATOM 0 HA ALA A 17 -4.667 -0.893 -30.686 1.00 54.21 H new ATOM 0 HB1 ALA A 17 -4.895 -3.334 -30.370 1.00 33.21 H new ATOM 0 HB2 ALA A 17 -3.196 -2.812 -30.279 1.00 33.21 H new ATOM 0 HB3 ALA A 17 -4.090 -3.197 -28.789 1.00 33.21 H new ATOM 278 N ALA A 18 -6.210 -1.953 -27.966 1.00 42.13 N ATOM 279 CA ALA A 18 -7.497 -1.962 -27.282 1.00 5.44 C ATOM 280 C ALA A 18 -7.989 -0.542 -27.020 1.00 70.25 C ATOM 281 O ALA A 18 -9.118 -0.192 -27.368 1.00 3.21 O ATOM 282 CB ALA A 18 -7.394 -2.735 -25.976 1.00 32.44 C ATOM 0 H ALA A 18 -5.495 -2.532 -27.527 1.00 42.13 H new ATOM 0 HA ALA A 18 -8.221 -2.457 -27.929 1.00 5.44 H new ATOM 0 HB1 ALA A 18 -8.362 -2.734 -25.475 1.00 32.44 H new ATOM 0 HB2 ALA A 18 -7.094 -3.762 -26.184 1.00 32.44 H new ATOM 0 HB3 ALA A 18 -6.652 -2.264 -25.332 1.00 32.44 H new ATOM 288 N LEU A 19 -7.137 0.271 -26.406 1.00 61.02 N ATOM 289 CA LEU A 19 -7.486 1.653 -26.098 1.00 2.44 C ATOM 290 C LEU A 19 -7.923 2.398 -27.355 1.00 0.32 C ATOM 291 O LEU A 19 -8.719 3.336 -27.287 1.00 64.25 O ATOM 292 CB LEU A 19 -6.296 2.369 -25.455 1.00 34.03 C ATOM 293 CG LEU A 19 -6.636 3.409 -24.386 1.00 73.51 C ATOM 294 CD1 LEU A 19 -7.440 4.551 -24.989 1.00 24.43 C ATOM 295 CD2 LEU A 19 -7.400 2.764 -23.239 1.00 33.22 C ATOM 0 H LEU A 19 -6.200 -0.003 -26.112 1.00 61.02 H new ATOM 0 HA LEU A 19 -8.320 1.643 -25.396 1.00 2.44 H new ATOM 0 HB2 LEU A 19 -5.644 1.618 -25.009 1.00 34.03 H new ATOM 0 HB3 LEU A 19 -5.724 2.860 -26.242 1.00 34.03 H new ATOM 0 HG LEU A 19 -5.704 3.816 -23.993 1.00 73.51 H new ATOM 0 HD11 LEU A 19 -7.673 5.281 -24.214 1.00 24.43 H new ATOM 0 HD12 LEU A 19 -6.858 5.030 -25.776 1.00 24.43 H new ATOM 0 HD13 LEU A 19 -8.367 4.161 -25.410 1.00 24.43 H new ATOM 0 HD21 LEU A 19 -7.634 3.518 -22.488 1.00 33.22 H new ATOM 0 HD22 LEU A 19 -8.325 2.330 -23.617 1.00 33.22 H new ATOM 0 HD23 LEU A 19 -6.789 1.981 -22.789 1.00 33.22 H new ATOM 307 N ILE A 20 -7.400 1.974 -28.500 1.00 24.31 N ATOM 308 CA ILE A 20 -7.739 2.599 -29.772 1.00 63.44 C ATOM 309 C ILE A 20 -8.979 1.958 -30.386 1.00 62.33 C ATOM 310 O ILE A 20 -9.641 2.551 -31.236 1.00 51.43 O ATOM 311 CB ILE A 20 -6.574 2.501 -30.776 1.00 32.15 C ATOM 312 CG1 ILE A 20 -5.309 3.125 -30.184 1.00 23.14 C ATOM 313 CG2 ILE A 20 -6.944 3.182 -32.085 1.00 34.23 C ATOM 314 CD1 ILE A 20 -4.085 2.953 -31.056 1.00 71.31 C ATOM 0 H ILE A 20 -6.740 1.200 -28.573 1.00 24.31 H new ATOM 0 HA ILE A 20 -7.941 3.650 -29.563 1.00 63.44 H new ATOM 0 HB ILE A 20 -6.377 1.449 -30.980 1.00 32.15 H new ATOM 0 HG12 ILE A 20 -5.481 4.189 -30.019 1.00 23.14 H new ATOM 0 HG13 ILE A 20 -5.116 2.679 -29.209 1.00 23.14 H new ATOM 0 HG21 ILE A 20 -6.111 3.104 -32.784 1.00 34.23 H new ATOM 0 HG22 ILE A 20 -7.822 2.697 -32.512 1.00 34.23 H new ATOM 0 HG23 ILE A 20 -7.164 4.233 -31.899 1.00 34.23 H new ATOM 0 HD11 ILE A 20 -3.226 3.420 -30.574 1.00 71.31 H new ATOM 0 HD12 ILE A 20 -3.887 1.891 -31.200 1.00 71.31 H new ATOM 0 HD13 ILE A 20 -4.258 3.424 -32.023 1.00 71.31 H new ATOM 326 N GLY A 21 -9.289 0.741 -29.948 1.00 5.22 N ATOM 327 CA GLY A 21 -10.450 0.040 -30.464 1.00 3.14 C ATOM 328 C GLY A 21 -11.699 0.309 -29.648 1.00 40.44 C ATOM 329 O GLY A 21 -12.676 -0.435 -29.733 1.00 5.33 O ATOM 0 H GLY A 21 -8.757 0.228 -29.245 1.00 5.22 H new ATOM 0 HA2 GLY A 21 -10.623 0.341 -31.497 1.00 3.14 H new ATOM 0 HA3 GLY A 21 -10.249 -1.031 -30.473 1.00 3.14 H new ATOM 333 N ALA A 22 -11.668 1.375 -28.855 1.00 41.55 N ATOM 334 CA ALA A 22 -12.806 1.741 -28.022 1.00 34.01 C ATOM 335 C ALA A 22 -13.265 3.166 -28.313 1.00 60.11 C ATOM 336 O ALA A 22 -14.291 3.377 -28.961 1.00 5.50 O ATOM 337 CB ALA A 22 -12.453 1.589 -26.550 1.00 32.42 C ATOM 0 H ALA A 22 -10.866 2.000 -28.772 1.00 41.55 H new ATOM 0 HA ALA A 22 -13.629 1.067 -28.259 1.00 34.01 H new ATOM 0 HB1 ALA A 22 -13.312 1.866 -25.939 1.00 32.42 H new ATOM 0 HB2 ALA A 22 -12.181 0.553 -26.346 1.00 32.42 H new ATOM 0 HB3 ALA A 22 -11.612 2.239 -26.309 1.00 32.42 H new ATOM 343 N ILE A 23 -12.500 4.139 -27.830 1.00 61.02 N ATOM 344 CA ILE A 23 -12.828 5.544 -28.040 1.00 34.54 C ATOM 345 C ILE A 23 -12.959 5.862 -29.525 1.00 42.12 C ATOM 346 O ILE A 23 -13.682 6.779 -29.913 1.00 1.34 O ATOM 347 CB ILE A 23 -11.765 6.469 -27.419 1.00 72.00 C ATOM 348 CG1 ILE A 23 -10.364 6.040 -27.860 1.00 13.00 C ATOM 349 CG2 ILE A 23 -11.875 6.459 -25.902 1.00 11.13 C ATOM 350 CD1 ILE A 23 -9.490 7.193 -28.300 1.00 4.24 C ATOM 0 H ILE A 23 -11.649 3.980 -27.291 1.00 61.02 H new ATOM 0 HA ILE A 23 -13.784 5.722 -27.548 1.00 34.54 H new ATOM 0 HB ILE A 23 -11.940 7.486 -27.769 1.00 72.00 H new ATOM 0 HG12 ILE A 23 -9.876 5.519 -27.036 1.00 13.00 H new ATOM 0 HG13 ILE A 23 -10.452 5.328 -28.680 1.00 13.00 H new ATOM 0 HG21 ILE A 23 -11.117 7.118 -25.478 1.00 11.13 H new ATOM 0 HG22 ILE A 23 -12.865 6.807 -25.607 1.00 11.13 H new ATOM 0 HG23 ILE A 23 -11.722 5.445 -25.533 1.00 11.13 H new ATOM 0 HD11 ILE A 23 -8.512 6.815 -28.599 1.00 4.24 H new ATOM 0 HD12 ILE A 23 -9.956 7.701 -29.144 1.00 4.24 H new ATOM 0 HD13 ILE A 23 -9.371 7.895 -27.475 1.00 4.24 H new ATOM 362 N ALA A 24 -12.255 5.097 -30.353 1.00 22.32 N ATOM 363 CA ALA A 24 -12.295 5.295 -31.796 1.00 63.44 C ATOM 364 C ALA A 24 -11.885 6.716 -32.167 1.00 63.22 C ATOM 365 O ALA A 24 -12.710 7.547 -32.545 1.00 53.14 O ATOM 366 CB ALA A 24 -13.685 4.987 -32.333 1.00 42.20 C ATOM 0 H ALA A 24 -11.650 4.334 -30.049 1.00 22.32 H new ATOM 0 HA ALA A 24 -11.581 4.609 -32.252 1.00 63.44 H new ATOM 0 HB1 ALA A 24 -13.700 5.139 -33.412 1.00 42.20 H new ATOM 0 HB2 ALA A 24 -13.940 3.951 -32.109 1.00 42.20 H new ATOM 0 HB3 ALA A 24 -14.412 5.650 -31.863 1.00 42.20 H new ATOM 372 N PRO A 25 -10.579 7.004 -32.057 1.00 34.14 N ATOM 373 CA PRO A 25 -10.031 8.325 -32.376 1.00 5.23 C ATOM 374 C PRO A 25 -10.070 8.624 -33.871 1.00 31.35 C ATOM 375 O PRO A 25 -10.211 9.776 -34.281 1.00 11.03 O ATOM 376 CB PRO A 25 -8.583 8.236 -31.886 1.00 61.44 C ATOM 377 CG PRO A 25 -8.258 6.782 -31.930 1.00 3.43 C ATOM 378 CD PRO A 25 -9.539 6.062 -31.612 1.00 64.30 C ATOM 0 HA PRO A 25 -10.605 9.127 -31.911 1.00 5.23 H new ATOM 0 HB2 PRO A 25 -7.913 8.811 -32.525 1.00 61.44 H new ATOM 0 HB3 PRO A 25 -8.481 8.634 -30.876 1.00 61.44 H new ATOM 0 HG2 PRO A 25 -7.883 6.496 -32.912 1.00 3.43 H new ATOM 0 HG3 PRO A 25 -7.481 6.534 -31.207 1.00 3.43 H new ATOM 0 HD2 PRO A 25 -9.607 5.110 -32.139 1.00 64.30 H new ATOM 0 HD3 PRO A 25 -9.624 5.843 -30.547 1.00 64.30 H new ATOM 386 N LYS A 26 -9.945 7.579 -34.681 1.00 71.44 N ATOM 387 CA LYS A 26 -9.968 7.728 -36.132 1.00 33.44 C ATOM 388 C LYS A 26 -10.378 6.422 -36.806 1.00 53.52 C ATOM 389 O LYS A 26 -10.069 6.192 -37.975 1.00 71.15 O ATOM 390 CB LYS A 26 -8.594 8.168 -36.642 1.00 32.04 C ATOM 391 CG LYS A 26 -8.592 9.554 -37.263 1.00 5.14 C ATOM 392 CD LYS A 26 -7.741 10.523 -36.459 1.00 41.51 C ATOM 393 CE LYS A 26 -6.262 10.186 -36.564 1.00 24.24 C ATOM 394 NZ LYS A 26 -5.401 11.336 -36.172 1.00 50.45 N ATOM 0 H LYS A 26 -9.827 6.619 -34.358 1.00 71.44 H new ATOM 0 HA LYS A 26 -10.703 8.493 -36.382 1.00 33.44 H new ATOM 0 HB2 LYS A 26 -7.885 8.149 -35.814 1.00 32.04 H new ATOM 0 HB3 LYS A 26 -8.242 7.448 -37.380 1.00 32.04 H new ATOM 0 HG2 LYS A 26 -8.214 9.496 -38.284 1.00 5.14 H new ATOM 0 HG3 LYS A 26 -9.614 9.929 -37.323 1.00 5.14 H new ATOM 0 HD2 LYS A 26 -7.910 11.539 -36.815 1.00 41.51 H new ATOM 0 HD3 LYS A 26 -8.048 10.497 -35.413 1.00 41.51 H new ATOM 0 HE2 LYS A 26 -6.038 9.331 -35.926 1.00 24.24 H new ATOM 0 HE3 LYS A 26 -6.029 9.890 -37.587 1.00 24.24 H new ATOM 0 HZ1 LYS A 26 -4.400 11.065 -36.257 1.00 50.45 H new ATOM 0 HZ2 LYS A 26 -5.596 12.144 -36.797 1.00 50.45 H new ATOM 0 HZ3 LYS A 26 -5.605 11.603 -35.188 1.00 50.45 H new ATOM 408 N LYS A 27 -11.077 5.572 -36.063 1.00 34.33 N ATOM 409 CA LYS A 27 -11.533 4.290 -36.589 1.00 1.50 C ATOM 410 C LYS A 27 -12.965 4.392 -37.104 1.00 32.14 C ATOM 411 O LYS A 27 -13.913 4.464 -36.321 1.00 22.23 O ATOM 412 CB LYS A 27 -11.443 3.211 -35.508 1.00 74.10 C ATOM 413 CG LYS A 27 -10.159 3.265 -34.700 1.00 23.25 C ATOM 414 CD LYS A 27 -8.946 2.950 -35.559 1.00 24.04 C ATOM 415 CE LYS A 27 -8.026 4.155 -35.687 1.00 71.34 C ATOM 416 NZ LYS A 27 -6.604 3.750 -35.869 1.00 13.55 N ATOM 0 H LYS A 27 -11.341 5.747 -35.093 1.00 34.33 H new ATOM 0 HA LYS A 27 -10.885 4.016 -37.422 1.00 1.50 H new ATOM 0 HB2 LYS A 27 -12.292 3.314 -34.832 1.00 74.10 H new ATOM 0 HB3 LYS A 27 -11.526 2.231 -35.977 1.00 74.10 H new ATOM 0 HG2 LYS A 27 -10.047 4.256 -34.260 1.00 23.25 H new ATOM 0 HG3 LYS A 27 -10.217 2.554 -33.876 1.00 23.25 H new ATOM 0 HD2 LYS A 27 -8.396 2.116 -35.123 1.00 24.04 H new ATOM 0 HD3 LYS A 27 -9.273 2.633 -36.550 1.00 24.04 H new ATOM 0 HE2 LYS A 27 -8.341 4.764 -36.534 1.00 71.34 H new ATOM 0 HE3 LYS A 27 -8.115 4.777 -34.796 1.00 71.34 H new ATOM 0 HZ1 LYS A 27 -6.009 4.599 -35.952 1.00 13.55 H new ATOM 0 HZ2 LYS A 27 -6.295 3.190 -35.049 1.00 13.55 H new ATOM 0 HZ3 LYS A 27 -6.514 3.178 -36.733 1.00 13.55 H new TER 430 LYS A 27