USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 1.193 -0.295 -2.436 1.00 20.21 C ATOM 4 O LYS A 1 0.210 -1.028 -2.320 1.00 42.35 O ATOM 5 CB LYS A 1 3.218 -1.038 -1.170 1.00 3.45 C ATOM 6 CG LYS A 1 4.592 -0.468 -1.480 1.00 14.42 C ATOM 7 CD LYS A 1 5.384 -0.200 -0.211 1.00 53.52 C ATOM 8 CE LYS A 1 6.483 0.825 -0.447 1.00 22.24 C ATOM 9 NZ LYS A 1 7.747 0.186 -0.906 1.00 64.21 N ATOM 0 H1 LYS A 1 1.964 0.202 0.799 1.00 13.00 H new ATOM 0 H2 LYS A 1 0.591 0.731 -0.049 1.00 13.00 H new ATOM 0 H3 LYS A 1 0.886 -0.931 0.136 1.00 13.00 H new ATOM 0 HA LYS A 1 2.529 0.989 -1.371 1.00 3.51 H new ATOM 0 HB2 LYS A 1 3.233 -1.478 -0.173 1.00 3.45 H new ATOM 0 HB3 LYS A 1 3.002 -1.845 -1.871 1.00 3.45 H new ATOM 0 HG2 LYS A 1 5.142 -1.165 -2.113 1.00 14.42 H new ATOM 0 HG3 LYS A 1 4.484 0.458 -2.045 1.00 14.42 H new ATOM 0 HD2 LYS A 1 4.713 0.158 0.570 1.00 53.52 H new ATOM 0 HD3 LYS A 1 5.824 -1.130 0.148 1.00 53.52 H new ATOM 0 HE2 LYS A 1 6.151 1.549 -1.191 1.00 22.24 H new ATOM 0 HE3 LYS A 1 6.669 1.377 0.474 1.00 22.24 H new ATOM 0 HZ1 LYS A 1 8.471 0.917 -1.056 1.00 64.21 H new ATOM 0 HZ2 LYS A 1 8.078 -0.486 -0.185 1.00 64.21 H new ATOM 0 HZ3 LYS A 1 7.576 -0.320 -1.798 1.00 64.21 H new ATOM 23 N LYS A 2 1.535 0.280 -3.584 1.00 74.52 N ATOM 24 CA LYS A 2 0.759 0.078 -4.802 1.00 34.30 C ATOM 25 C LYS A 2 1.470 0.684 -6.007 1.00 63.33 C ATOM 26 O LYS A 2 2.238 1.638 -5.873 1.00 72.31 O ATOM 27 CB LYS A 2 -0.633 0.697 -4.653 1.00 42.42 C ATOM 28 CG LYS A 2 -0.615 2.101 -4.073 1.00 43.01 C ATOM 29 CD LYS A 2 -1.993 2.740 -4.115 1.00 62.33 C ATOM 30 CE LYS A 2 -2.269 3.380 -5.467 1.00 74.41 C ATOM 31 NZ LYS A 2 -3.728 3.555 -5.709 1.00 52.35 N ATOM 0 H LYS A 2 2.345 0.890 -3.696 1.00 74.52 H new ATOM 0 HA LYS A 2 0.657 -0.995 -4.964 1.00 34.30 H new ATOM 0 HB2 LYS A 2 -1.117 0.722 -5.629 1.00 42.42 H new ATOM 0 HB3 LYS A 2 -1.240 0.056 -4.013 1.00 42.42 H new ATOM 0 HG2 LYS A 2 -0.261 2.065 -3.043 1.00 43.01 H new ATOM 0 HG3 LYS A 2 0.090 2.717 -4.631 1.00 43.01 H new ATOM 0 HD2 LYS A 2 -2.752 1.986 -3.907 1.00 62.33 H new ATOM 0 HD3 LYS A 2 -2.070 3.494 -3.332 1.00 62.33 H new ATOM 0 HE2 LYS A 2 -1.773 4.349 -5.518 1.00 74.41 H new ATOM 0 HE3 LYS A 2 -1.841 2.761 -6.256 1.00 74.41 H new ATOM 0 HZ1 LYS A 2 -3.875 3.994 -6.640 1.00 52.35 H new ATOM 0 HZ2 LYS A 2 -4.198 2.627 -5.685 1.00 52.35 H new ATOM 0 HZ3 LYS A 2 -4.132 4.166 -4.971 1.00 52.35 H new ATOM 45 N LEU A 3 1.210 0.125 -7.184 1.00 41.53 N ATOM 46 CA LEU A 3 1.825 0.612 -8.415 1.00 12.14 C ATOM 47 C LEU A 3 1.342 -0.190 -9.619 1.00 14.41 C ATOM 48 O LEU A 3 0.531 0.290 -10.412 1.00 23.02 O ATOM 49 CB LEU A 3 3.349 0.532 -8.313 1.00 0.24 C ATOM 50 CG LEU A 3 4.118 0.684 -9.625 1.00 44.22 C ATOM 51 CD1 LEU A 3 5.154 1.793 -9.512 1.00 35.40 C ATOM 52 CD2 LEU A 3 4.782 -0.630 -10.010 1.00 32.21 C ATOM 0 H LEU A 3 0.578 -0.665 -7.312 1.00 41.53 H new ATOM 0 HA LEU A 3 1.530 1.652 -8.553 1.00 12.14 H new ATOM 0 HB2 LEU A 3 3.688 1.306 -7.625 1.00 0.24 H new ATOM 0 HB3 LEU A 3 3.614 -0.428 -7.869 1.00 0.24 H new ATOM 0 HG LEU A 3 3.410 0.954 -10.409 1.00 44.22 H new ATOM 0 HD11 LEU A 3 5.691 1.886 -10.456 1.00 35.40 H new ATOM 0 HD12 LEU A 3 4.655 2.735 -9.284 1.00 35.40 H new ATOM 0 HD13 LEU A 3 5.858 1.553 -8.716 1.00 35.40 H new ATOM 0 HD21 LEU A 3 5.325 -0.503 -10.947 1.00 32.21 H new ATOM 0 HD22 LEU A 3 5.477 -0.930 -9.226 1.00 32.21 H new ATOM 0 HD23 LEU A 3 4.020 -1.400 -10.134 1.00 32.21 H new ATOM 64 N SER A 4 1.843 -1.414 -9.748 1.00 41.32 N ATOM 65 CA SER A 4 1.464 -2.282 -10.857 1.00 12.03 C ATOM 66 C SER A 4 -0.053 -2.430 -10.937 1.00 4.42 C ATOM 67 O SER A 4 -0.619 -2.551 -12.024 1.00 4.13 O ATOM 68 CB SER A 4 2.114 -3.658 -10.700 1.00 40.10 C ATOM 69 OG SER A 4 3.333 -3.731 -11.420 1.00 34.13 O ATOM 0 H SER A 4 2.512 -1.827 -9.099 1.00 41.32 H new ATOM 0 HA SER A 4 1.817 -1.824 -11.781 1.00 12.03 H new ATOM 0 HB2 SER A 4 2.299 -3.858 -9.645 1.00 40.10 H new ATOM 0 HB3 SER A 4 1.431 -4.429 -11.056 1.00 40.10 H new ATOM 0 HG SER A 4 3.730 -4.619 -11.302 1.00 34.13 H new ATOM 75 N ILE A 5 -0.704 -2.419 -9.779 1.00 3.53 N ATOM 76 CA ILE A 5 -2.154 -2.550 -9.717 1.00 31.00 C ATOM 77 C ILE A 5 -2.842 -1.377 -10.407 1.00 32.11 C ATOM 78 O ILE A 5 -3.962 -1.505 -10.903 1.00 20.03 O ATOM 79 CB ILE A 5 -2.650 -2.638 -8.262 1.00 10.24 C ATOM 80 CG1 ILE A 5 -4.128 -3.031 -8.226 1.00 53.24 C ATOM 81 CG2 ILE A 5 -2.431 -1.313 -7.547 1.00 13.23 C ATOM 82 CD1 ILE A 5 -4.398 -4.416 -8.770 1.00 34.44 C ATOM 0 H ILE A 5 -0.250 -2.321 -8.871 1.00 3.53 H new ATOM 0 HA ILE A 5 -2.410 -3.474 -10.235 1.00 31.00 H new ATOM 0 HB ILE A 5 -2.077 -3.407 -7.745 1.00 10.24 H new ATOM 0 HG12 ILE A 5 -4.485 -2.977 -7.197 1.00 53.24 H new ATOM 0 HG13 ILE A 5 -4.703 -2.305 -8.801 1.00 53.24 H new ATOM 0 HG21 ILE A 5 -2.787 -1.391 -6.520 1.00 13.23 H new ATOM 0 HG22 ILE A 5 -1.368 -1.072 -7.546 1.00 13.23 H new ATOM 0 HG23 ILE A 5 -2.981 -0.526 -8.063 1.00 13.23 H new ATOM 0 HD11 ILE A 5 -5.466 -4.627 -8.714 1.00 34.44 H new ATOM 0 HD12 ILE A 5 -4.072 -4.469 -9.809 1.00 34.44 H new ATOM 0 HD13 ILE A 5 -3.851 -5.152 -8.180 1.00 34.44 H new ATOM 94 N TYR A 6 -2.164 -0.235 -10.436 1.00 75.14 N ATOM 95 CA TYR A 6 -2.711 0.962 -11.065 1.00 64.32 C ATOM 96 C TYR A 6 -1.915 1.333 -12.313 1.00 73.42 C ATOM 97 O TYR A 6 -2.127 2.390 -12.905 1.00 50.22 O ATOM 98 CB TYR A 6 -2.705 2.130 -10.078 1.00 32.23 C ATOM 99 CG TYR A 6 -4.088 2.584 -9.669 1.00 74.41 C ATOM 100 CD1 TYR A 6 -4.974 1.708 -9.052 1.00 50.14 C ATOM 101 CD2 TYR A 6 -4.510 3.887 -9.900 1.00 72.03 C ATOM 102 CE1 TYR A 6 -6.239 2.118 -8.678 1.00 31.11 C ATOM 103 CE2 TYR A 6 -5.773 4.306 -9.528 1.00 22.22 C ATOM 104 CZ TYR A 6 -6.634 3.418 -8.917 1.00 64.32 C ATOM 105 OH TYR A 6 -7.893 3.831 -8.546 1.00 24.30 O ATOM 0 H TYR A 6 -1.236 -0.113 -10.032 1.00 75.14 H new ATOM 0 HA TYR A 6 -3.738 0.749 -11.360 1.00 64.32 H new ATOM 0 HB2 TYR A 6 -2.149 1.839 -9.187 1.00 32.23 H new ATOM 0 HB3 TYR A 6 -2.173 2.970 -10.525 1.00 32.23 H new ATOM 0 HD1 TYR A 6 -4.668 0.690 -8.862 1.00 50.14 H new ATOM 0 HD2 TYR A 6 -3.839 4.585 -10.379 1.00 72.03 H new ATOM 0 HE1 TYR A 6 -6.915 1.424 -8.201 1.00 31.11 H new ATOM 0 HE2 TYR A 6 -6.084 5.323 -9.715 1.00 22.22 H new ATOM 0 HH TYR A 6 -8.011 4.774 -8.784 1.00 24.30 H new ATOM 115 N GLU A 7 -1.000 0.453 -12.707 1.00 24.33 N ATOM 116 CA GLU A 7 -0.172 0.687 -13.884 1.00 51.31 C ATOM 117 C GLU A 7 -0.497 -0.317 -14.986 1.00 52.44 C ATOM 118 O GLU A 7 -0.512 0.027 -16.169 1.00 32.34 O ATOM 119 CB GLU A 7 1.311 0.597 -13.519 1.00 0.43 C ATOM 120 CG GLU A 7 2.018 1.942 -13.508 1.00 12.52 C ATOM 121 CD GLU A 7 3.265 1.953 -14.371 1.00 13.34 C ATOM 122 OE1 GLU A 7 4.007 0.950 -14.354 1.00 24.33 O ATOM 123 OE2 GLU A 7 3.497 2.966 -15.063 1.00 43.23 O ATOM 0 H GLU A 7 -0.813 -0.428 -12.228 1.00 24.33 H new ATOM 0 HA GLU A 7 -0.387 1.689 -14.254 1.00 51.31 H new ATOM 0 HB2 GLU A 7 1.407 0.137 -12.535 1.00 0.43 H new ATOM 0 HB3 GLU A 7 1.812 -0.061 -14.229 1.00 0.43 H new ATOM 0 HG2 GLU A 7 1.331 2.712 -13.859 1.00 12.52 H new ATOM 0 HG3 GLU A 7 2.288 2.198 -12.483 1.00 12.52 H new ATOM 130 N ARG A 8 -0.756 -1.558 -14.590 1.00 74.40 N ATOM 131 CA ARG A 8 -1.079 -2.613 -15.543 1.00 74.04 C ATOM 132 C ARG A 8 -2.576 -2.638 -15.840 1.00 40.12 C ATOM 133 O ARG A 8 -3.019 -3.268 -16.801 1.00 2.13 O ATOM 134 CB ARG A 8 -0.633 -3.973 -15.003 1.00 12.22 C ATOM 135 CG ARG A 8 -1.549 -4.530 -13.925 1.00 4.21 C ATOM 136 CD ARG A 8 -0.768 -5.316 -12.883 1.00 12.10 C ATOM 137 NE ARG A 8 -0.867 -6.757 -13.098 1.00 21.14 N ATOM 138 CZ ARG A 8 -0.088 -7.646 -12.491 1.00 1.55 C ATOM 139 NH1 ARG A 8 0.842 -7.242 -11.636 1.00 32.34 N ATOM 140 NH2 ARG A 8 -0.239 -8.940 -12.738 1.00 24.41 N ATOM 0 H ARG A 8 -0.749 -1.858 -13.615 1.00 74.40 H new ATOM 0 HA ARG A 8 -0.545 -2.405 -16.470 1.00 74.04 H new ATOM 0 HB2 ARG A 8 -0.583 -4.683 -15.828 1.00 12.22 H new ATOM 0 HB3 ARG A 8 0.375 -3.881 -14.599 1.00 12.22 H new ATOM 0 HG2 ARG A 8 -2.083 -3.712 -13.441 1.00 4.21 H new ATOM 0 HG3 ARG A 8 -2.300 -5.175 -14.381 1.00 4.21 H new ATOM 0 HD2 ARG A 8 0.280 -5.016 -12.913 1.00 12.10 H new ATOM 0 HD3 ARG A 8 -1.142 -5.071 -11.889 1.00 12.10 H new ATOM 0 HE ARG A 8 -1.573 -7.100 -13.750 1.00 21.14 H new ATOM 0 HH11 ARG A 8 0.960 -6.247 -11.443 1.00 32.34 H new ATOM 0 HH12 ARG A 8 1.439 -7.926 -11.171 1.00 32.34 H new ATOM 0 HH21 ARG A 8 -0.954 -9.254 -13.395 1.00 24.41 H new ATOM 0 HH22 ARG A 8 0.360 -9.622 -12.271 1.00 24.41 H new ATOM 154 N VAL A 9 -3.351 -1.948 -15.009 1.00 24.45 N ATOM 155 CA VAL A 9 -4.797 -1.891 -15.182 1.00 11.33 C ATOM 156 C VAL A 9 -5.250 -0.483 -15.554 1.00 33.45 C ATOM 157 O VAL A 9 -6.082 -0.303 -16.443 1.00 5.42 O ATOM 158 CB VAL A 9 -5.534 -2.334 -13.904 1.00 25.52 C ATOM 159 CG1 VAL A 9 -7.039 -2.305 -14.117 1.00 52.04 C ATOM 160 CG2 VAL A 9 -5.074 -3.721 -13.479 1.00 31.10 C ATOM 0 H VAL A 9 -3.001 -1.421 -14.209 1.00 24.45 H new ATOM 0 HA VAL A 9 -5.046 -2.577 -15.992 1.00 11.33 H new ATOM 0 HB VAL A 9 -5.292 -1.634 -13.105 1.00 25.52 H new ATOM 0 HG11 VAL A 9 -7.542 -2.621 -13.203 1.00 52.04 H new ATOM 0 HG12 VAL A 9 -7.351 -1.292 -14.371 1.00 52.04 H new ATOM 0 HG13 VAL A 9 -7.305 -2.981 -14.930 1.00 52.04 H new ATOM 0 HG21 VAL A 9 -5.604 -4.019 -12.575 1.00 31.10 H new ATOM 0 HG22 VAL A 9 -5.286 -4.434 -14.275 1.00 31.10 H new ATOM 0 HG23 VAL A 9 -4.002 -3.704 -13.282 1.00 31.10 H new ATOM 170 N ALA A 10 -4.698 0.511 -14.867 1.00 3.13 N ATOM 171 CA ALA A 10 -5.043 1.903 -15.126 1.00 50.23 C ATOM 172 C ALA A 10 -4.065 2.537 -16.109 1.00 41.34 C ATOM 173 O ALA A 10 -3.583 3.650 -15.891 1.00 64.41 O ATOM 174 CB ALA A 10 -5.072 2.691 -13.825 1.00 51.32 C ATOM 0 H ALA A 10 -4.009 0.378 -14.126 1.00 3.13 H new ATOM 0 HA ALA A 10 -6.036 1.928 -15.575 1.00 50.23 H new ATOM 0 HB1 ALA A 10 -5.331 3.729 -14.034 1.00 51.32 H new ATOM 0 HB2 ALA A 10 -5.815 2.259 -13.155 1.00 51.32 H new ATOM 0 HB3 ALA A 10 -4.090 2.650 -13.353 1.00 51.32 H new ATOM 180 N LEU A 11 -3.775 1.824 -17.192 1.00 31.33 N ATOM 181 CA LEU A 11 -2.853 2.317 -18.209 1.00 71.30 C ATOM 182 C LEU A 11 -2.702 1.307 -19.342 1.00 61.02 C ATOM 183 O LEU A 11 -2.508 1.681 -20.499 1.00 61.21 O ATOM 184 CB LEU A 11 -1.487 2.611 -17.587 1.00 42.24 C ATOM 185 CG LEU A 11 -0.871 3.968 -17.931 1.00 53.13 C ATOM 186 CD1 LEU A 11 -1.152 4.977 -16.828 1.00 71.42 C ATOM 187 CD2 LEU A 11 0.627 3.831 -18.163 1.00 15.04 C ATOM 0 H LEU A 11 -4.165 0.902 -17.388 1.00 31.33 H new ATOM 0 HA LEU A 11 -3.264 3.239 -18.621 1.00 71.30 H new ATOM 0 HB2 LEU A 11 -1.581 2.541 -16.503 1.00 42.24 H new ATOM 0 HB3 LEU A 11 -0.793 1.830 -17.898 1.00 42.24 H new ATOM 0 HG LEU A 11 -1.329 4.330 -18.851 1.00 53.13 H new ATOM 0 HD11 LEU A 11 -0.706 5.936 -17.090 1.00 71.42 H new ATOM 0 HD12 LEU A 11 -2.229 5.097 -16.711 1.00 71.42 H new ATOM 0 HD13 LEU A 11 -0.723 4.621 -15.891 1.00 71.42 H new ATOM 0 HD21 LEU A 11 1.048 4.806 -18.407 1.00 15.04 H new ATOM 0 HD22 LEU A 11 1.101 3.446 -17.260 1.00 15.04 H new ATOM 0 HD23 LEU A 11 0.806 3.142 -18.989 1.00 15.04 H new ATOM 199 N PHE A 12 -2.794 0.026 -19.002 1.00 71.42 N ATOM 200 CA PHE A 12 -2.669 -1.039 -19.991 1.00 42.32 C ATOM 201 C PHE A 12 -4.024 -1.368 -20.610 1.00 70.04 C ATOM 202 O PHE A 12 -4.105 -2.071 -21.617 1.00 23.02 O ATOM 203 CB PHE A 12 -2.070 -2.292 -19.350 1.00 34.34 C ATOM 204 CG PHE A 12 -0.849 -2.804 -20.059 1.00 34.11 C ATOM 205 CD1 PHE A 12 0.218 -1.961 -20.325 1.00 74.13 C ATOM 206 CD2 PHE A 12 -0.768 -4.128 -20.459 1.00 32.24 C ATOM 207 CE1 PHE A 12 1.342 -2.429 -20.978 1.00 71.54 C ATOM 208 CE2 PHE A 12 0.354 -4.602 -21.112 1.00 31.41 C ATOM 209 CZ PHE A 12 1.411 -3.752 -21.371 1.00 53.11 C ATOM 0 H PHE A 12 -2.955 -0.300 -18.049 1.00 71.42 H new ATOM 0 HA PHE A 12 -2.004 -0.691 -20.781 1.00 42.32 H new ATOM 0 HB2 PHE A 12 -1.813 -2.073 -18.314 1.00 34.34 H new ATOM 0 HB3 PHE A 12 -2.826 -3.077 -19.332 1.00 34.34 H new ATOM 0 HD1 PHE A 12 0.170 -0.927 -20.018 1.00 74.13 H new ATOM 0 HD2 PHE A 12 -1.591 -4.798 -20.258 1.00 32.24 H new ATOM 0 HE1 PHE A 12 2.166 -1.761 -21.181 1.00 71.54 H new ATOM 0 HE2 PHE A 12 0.404 -5.636 -21.419 1.00 31.41 H new ATOM 0 HZ PHE A 12 2.290 -4.120 -21.880 1.00 53.11 H new ATOM 219 N GLY A 13 -5.088 -0.854 -20.000 1.00 23.43 N ATOM 220 CA GLY A 13 -6.425 -1.105 -20.504 1.00 13.13 C ATOM 221 C GLY A 13 -7.277 0.148 -20.535 1.00 13.42 C ATOM 222 O GLY A 13 -8.464 0.093 -20.858 1.00 42.55 O ATOM 0 H GLY A 13 -5.047 -0.268 -19.166 1.00 23.43 H new ATOM 0 HA2 GLY A 13 -6.359 -1.521 -21.509 1.00 13.13 H new ATOM 0 HA3 GLY A 13 -6.910 -1.855 -19.880 1.00 13.13 H new ATOM 226 N VAL A 14 -6.672 1.282 -20.196 1.00 10.23 N ATOM 227 CA VAL A 14 -7.383 2.555 -20.185 1.00 51.14 C ATOM 228 C VAL A 14 -7.060 3.375 -21.429 1.00 42.23 C ATOM 229 O VAL A 14 -7.849 4.222 -21.851 1.00 30.23 O ATOM 230 CB VAL A 14 -7.035 3.382 -18.934 1.00 11.33 C ATOM 231 CG1 VAL A 14 -7.756 4.721 -18.961 1.00 14.31 C ATOM 232 CG2 VAL A 14 -7.380 2.607 -17.671 1.00 4.42 C ATOM 0 H VAL A 14 -5.691 1.345 -19.925 1.00 10.23 H new ATOM 0 HA VAL A 14 -8.448 2.323 -20.172 1.00 51.14 H new ATOM 0 HB VAL A 14 -5.962 3.574 -18.934 1.00 11.33 H new ATOM 0 HG11 VAL A 14 -7.498 5.291 -18.069 1.00 14.31 H new ATOM 0 HG12 VAL A 14 -7.455 5.279 -19.848 1.00 14.31 H new ATOM 0 HG13 VAL A 14 -8.833 4.554 -18.986 1.00 14.31 H new ATOM 0 HG21 VAL A 14 -7.128 3.206 -16.796 1.00 4.42 H new ATOM 0 HG22 VAL A 14 -8.447 2.383 -17.662 1.00 4.42 H new ATOM 0 HG23 VAL A 14 -6.813 1.676 -17.649 1.00 4.42 H new ATOM 242 N LEU A 15 -5.895 3.119 -22.014 1.00 22.33 N ATOM 243 CA LEU A 15 -5.466 3.833 -23.211 1.00 60.13 C ATOM 244 C LEU A 15 -6.102 3.232 -24.461 1.00 22.13 C ATOM 245 O LEU A 15 -5.864 3.696 -25.575 1.00 70.31 O ATOM 246 CB LEU A 15 -3.942 3.796 -23.333 1.00 24.23 C ATOM 247 CG LEU A 15 -3.159 4.198 -22.082 1.00 64.43 C ATOM 248 CD1 LEU A 15 -1.676 3.913 -22.266 1.00 50.34 C ATOM 249 CD2 LEU A 15 -3.386 5.667 -21.760 1.00 43.53 C ATOM 0 H LEU A 15 -5.230 2.422 -21.678 1.00 22.33 H new ATOM 0 HA LEU A 15 -5.792 4.869 -23.122 1.00 60.13 H new ATOM 0 HB2 LEU A 15 -3.644 2.786 -23.615 1.00 24.23 H new ATOM 0 HB3 LEU A 15 -3.647 4.455 -24.150 1.00 24.23 H new ATOM 0 HG LEU A 15 -3.521 3.603 -21.243 1.00 64.43 H new ATOM 0 HD11 LEU A 15 -1.135 4.205 -21.366 1.00 50.34 H new ATOM 0 HD12 LEU A 15 -1.530 2.848 -22.447 1.00 50.34 H new ATOM 0 HD13 LEU A 15 -1.299 4.481 -23.117 1.00 50.34 H new ATOM 0 HD21 LEU A 15 -2.821 5.935 -20.867 1.00 43.53 H new ATOM 0 HD22 LEU A 15 -3.052 6.279 -22.598 1.00 43.53 H new ATOM 0 HD23 LEU A 15 -4.447 5.841 -21.584 1.00 43.53 H new ATOM 261 N GLY A 16 -6.914 2.197 -24.266 1.00 41.12 N ATOM 262 CA GLY A 16 -7.573 1.551 -25.386 1.00 33.12 C ATOM 263 C GLY A 16 -8.353 2.529 -26.242 1.00 71.33 C ATOM 264 O GLY A 16 -8.642 2.252 -27.406 1.00 21.40 O ATOM 0 H GLY A 16 -7.127 1.795 -23.353 1.00 41.12 H new ATOM 0 HA2 GLY A 16 -6.827 1.048 -26.002 1.00 33.12 H new ATOM 0 HA3 GLY A 16 -8.248 0.782 -25.012 1.00 33.12 H new ATOM 268 N ALA A 17 -8.696 3.676 -25.665 1.00 74.51 N ATOM 269 CA ALA A 17 -9.447 4.698 -26.383 1.00 73.45 C ATOM 270 C ALA A 17 -8.557 5.882 -26.742 1.00 41.42 C ATOM 271 O ALA A 17 -8.940 6.740 -27.537 1.00 44.23 O ATOM 272 CB ALA A 17 -10.636 5.160 -25.554 1.00 2.22 C ATOM 0 H ALA A 17 -8.466 3.921 -24.702 1.00 74.51 H new ATOM 0 HA ALA A 17 -9.814 4.259 -27.311 1.00 73.45 H new ATOM 0 HB1 ALA A 17 -11.188 5.923 -26.103 1.00 2.22 H new ATOM 0 HB2 ALA A 17 -11.291 4.312 -25.354 1.00 2.22 H new ATOM 0 HB3 ALA A 17 -10.282 5.576 -24.611 1.00 2.22 H new ATOM 278 N ALA A 18 -7.368 5.924 -26.150 1.00 62.32 N ATOM 279 CA ALA A 18 -6.423 7.003 -26.409 1.00 22.12 C ATOM 280 C ALA A 18 -5.551 6.691 -27.620 1.00 61.33 C ATOM 281 O ALA A 18 -5.315 7.553 -28.467 1.00 53.34 O ATOM 282 CB ALA A 18 -5.557 7.251 -25.183 1.00 4.13 C ATOM 0 H ALA A 18 -7.036 5.223 -25.488 1.00 62.32 H new ATOM 0 HA ALA A 18 -6.992 7.906 -26.628 1.00 22.12 H new ATOM 0 HB1 ALA A 18 -4.856 8.059 -25.390 1.00 4.13 H new ATOM 0 HB2 ALA A 18 -6.190 7.527 -24.340 1.00 4.13 H new ATOM 0 HB3 ALA A 18 -5.004 6.344 -24.939 1.00 4.13 H new ATOM 288 N LEU A 19 -5.074 5.453 -27.697 1.00 2.34 N ATOM 289 CA LEU A 19 -4.227 5.027 -28.805 1.00 45.01 C ATOM 290 C LEU A 19 -5.070 4.596 -30.001 1.00 30.34 C ATOM 291 O LEU A 19 -4.600 4.601 -31.139 1.00 1.54 O ATOM 292 CB LEU A 19 -3.318 3.877 -28.366 1.00 14.22 C ATOM 293 CG LEU A 19 -1.925 4.272 -27.876 1.00 43.11 C ATOM 294 CD1 LEU A 19 -1.386 3.234 -26.904 1.00 72.54 C ATOM 295 CD2 LEU A 19 -0.976 4.447 -29.053 1.00 23.13 C ATOM 0 H LEU A 19 -5.260 4.727 -27.005 1.00 2.34 H new ATOM 0 HA LEU A 19 -3.611 5.875 -29.105 1.00 45.01 H new ATOM 0 HB2 LEU A 19 -3.819 3.328 -27.569 1.00 14.22 H new ATOM 0 HB3 LEU A 19 -3.205 3.190 -29.204 1.00 14.22 H new ATOM 0 HG LEU A 19 -2.002 5.224 -27.352 1.00 43.11 H new ATOM 0 HD11 LEU A 19 -0.394 3.533 -26.566 1.00 72.54 H new ATOM 0 HD12 LEU A 19 -2.054 3.158 -26.046 1.00 72.54 H new ATOM 0 HD13 LEU A 19 -1.324 2.267 -27.402 1.00 72.54 H new ATOM 0 HD21 LEU A 19 0.011 4.728 -28.686 1.00 23.13 H new ATOM 0 HD22 LEU A 19 -0.904 3.510 -29.605 1.00 23.13 H new ATOM 0 HD23 LEU A 19 -1.354 5.228 -29.712 1.00 23.13 H new ATOM 307 N ILE A 20 -6.318 4.224 -29.735 1.00 3.45 N ATOM 308 CA ILE A 20 -7.227 3.794 -30.789 1.00 33.31 C ATOM 309 C ILE A 20 -8.184 4.915 -31.182 1.00 25.31 C ATOM 310 O ILE A 20 -8.772 4.893 -32.262 1.00 61.21 O ATOM 311 CB ILE A 20 -8.047 2.563 -30.358 1.00 24.04 C ATOM 312 CG1 ILE A 20 -7.128 1.496 -29.758 1.00 51.13 C ATOM 313 CG2 ILE A 20 -8.820 2.000 -31.541 1.00 3.11 C ATOM 314 CD1 ILE A 20 -6.075 0.995 -30.722 1.00 10.02 C ATOM 0 H ILE A 20 -6.722 4.212 -28.798 1.00 3.45 H new ATOM 0 HA ILE A 20 -6.610 3.528 -31.648 1.00 33.31 H new ATOM 0 HB ILE A 20 -8.763 2.870 -29.595 1.00 24.04 H new ATOM 0 HG12 ILE A 20 -6.636 1.906 -28.876 1.00 51.13 H new ATOM 0 HG13 ILE A 20 -7.733 0.653 -29.423 1.00 51.13 H new ATOM 0 HG21 ILE A 20 -9.394 1.131 -31.220 1.00 3.11 H new ATOM 0 HG22 ILE A 20 -9.498 2.761 -31.927 1.00 3.11 H new ATOM 0 HG23 ILE A 20 -8.122 1.705 -32.324 1.00 3.11 H new ATOM 0 HD11 ILE A 20 -5.460 0.241 -30.230 1.00 10.02 H new ATOM 0 HD12 ILE A 20 -6.560 0.555 -31.594 1.00 10.02 H new ATOM 0 HD13 ILE A 20 -5.446 1.827 -31.038 1.00 10.02 H new ATOM 326 N GLY A 21 -8.332 5.896 -30.297 1.00 34.11 N ATOM 327 CA GLY A 21 -9.217 7.013 -30.570 1.00 41.42 C ATOM 328 C GLY A 21 -8.502 8.167 -31.246 1.00 31.15 C ATOM 329 O GLY A 21 -8.991 9.296 -31.243 1.00 15.01 O ATOM 0 H GLY A 21 -7.855 5.937 -29.396 1.00 34.11 H new ATOM 0 HA2 GLY A 21 -10.037 6.676 -31.204 1.00 41.42 H new ATOM 0 HA3 GLY A 21 -9.658 7.360 -29.636 1.00 41.42 H new ATOM 333 N ALA A 22 -7.340 7.883 -31.824 1.00 41.44 N ATOM 334 CA ALA A 22 -6.557 8.906 -32.507 1.00 23.13 C ATOM 335 C ALA A 22 -6.207 8.473 -33.927 1.00 13.44 C ATOM 336 O ALA A 22 -6.779 8.973 -34.896 1.00 10.30 O ATOM 337 CB ALA A 22 -5.291 9.214 -31.720 1.00 72.22 C ATOM 0 H ALA A 22 -6.920 6.954 -31.833 1.00 41.44 H new ATOM 0 HA ALA A 22 -7.162 9.810 -32.570 1.00 23.13 H new ATOM 0 HB1 ALA A 22 -4.716 9.979 -32.241 1.00 72.22 H new ATOM 0 HB2 ALA A 22 -5.559 9.575 -30.727 1.00 72.22 H new ATOM 0 HB3 ALA A 22 -4.691 8.309 -31.628 1.00 72.22 H new ATOM 343 N ILE A 23 -5.266 7.543 -34.042 1.00 3.11 N ATOM 344 CA ILE A 23 -4.841 7.044 -35.344 1.00 32.21 C ATOM 345 C ILE A 23 -6.019 6.468 -36.123 1.00 11.23 C ATOM 346 O ILE A 23 -6.027 6.478 -37.353 1.00 62.42 O ATOM 347 CB ILE A 23 -3.754 5.962 -35.205 1.00 33.43 C ATOM 348 CG1 ILE A 23 -4.183 4.906 -34.184 1.00 21.34 C ATOM 349 CG2 ILE A 23 -2.429 6.591 -34.800 1.00 74.52 C ATOM 350 CD1 ILE A 23 -3.923 3.486 -34.637 1.00 52.21 C ATOM 0 H ILE A 23 -4.783 7.120 -33.250 1.00 3.11 H new ATOM 0 HA ILE A 23 -4.429 7.894 -35.888 1.00 32.21 H new ATOM 0 HB ILE A 23 -3.622 5.474 -36.171 1.00 33.43 H new ATOM 0 HG12 ILE A 23 -3.654 5.082 -33.247 1.00 21.34 H new ATOM 0 HG13 ILE A 23 -5.247 5.024 -33.977 1.00 21.34 H new ATOM 0 HG21 ILE A 23 -1.671 5.814 -34.706 1.00 74.52 H new ATOM 0 HG22 ILE A 23 -2.120 7.309 -35.560 1.00 74.52 H new ATOM 0 HG23 ILE A 23 -2.546 7.102 -33.844 1.00 74.52 H new ATOM 0 HD11 ILE A 23 -4.252 2.792 -33.864 1.00 52.21 H new ATOM 0 HD12 ILE A 23 -4.473 3.291 -35.558 1.00 52.21 H new ATOM 0 HD13 ILE A 23 -2.856 3.351 -34.816 1.00 52.21 H new ATOM 362 N ALA A 24 -7.014 5.969 -35.397 1.00 11.03 N ATOM 363 CA ALA A 24 -8.200 5.393 -36.019 1.00 65.31 C ATOM 364 C ALA A 24 -7.832 4.213 -36.913 1.00 22.15 C ATOM 365 O ALA A 24 -7.855 4.302 -38.140 1.00 43.02 O ATOM 366 CB ALA A 24 -8.943 6.452 -36.820 1.00 31.35 C ATOM 0 H ALA A 24 -7.022 5.952 -34.377 1.00 11.03 H new ATOM 0 HA ALA A 24 -8.854 5.027 -35.228 1.00 65.31 H new ATOM 0 HB1 ALA A 24 -9.826 6.008 -37.279 1.00 31.35 H new ATOM 0 HB2 ALA A 24 -9.247 7.263 -36.158 1.00 31.35 H new ATOM 0 HB3 ALA A 24 -8.289 6.845 -37.598 1.00 31.35 H new ATOM 372 N PRO A 25 -7.484 3.080 -36.284 1.00 44.05 N ATOM 373 CA PRO A 25 -7.104 1.861 -37.004 1.00 70.40 C ATOM 374 C PRO A 25 -8.288 1.217 -37.718 1.00 24.51 C ATOM 375 O PRO A 25 -8.136 0.633 -38.791 1.00 51.25 O ATOM 376 CB PRO A 25 -6.584 0.942 -35.895 1.00 41.05 C ATOM 377 CG PRO A 25 -7.265 1.417 -34.659 1.00 15.11 C ATOM 378 CD PRO A 25 -7.434 2.902 -34.824 1.00 11.25 C ATOM 0 HA PRO A 25 -6.374 2.061 -37.788 1.00 70.40 H new ATOM 0 HB2 PRO A 25 -6.822 -0.102 -36.102 1.00 41.05 H new ATOM 0 HB3 PRO A 25 -5.500 1.009 -35.801 1.00 41.05 H new ATOM 0 HG2 PRO A 25 -8.230 0.926 -34.532 1.00 15.11 H new ATOM 0 HG3 PRO A 25 -6.672 1.188 -33.774 1.00 15.11 H new ATOM 0 HD2 PRO A 25 -8.346 3.258 -34.344 1.00 11.25 H new ATOM 0 HD3 PRO A 25 -6.604 3.452 -34.380 1.00 11.25 H new ATOM 386 N LYS A 26 -9.467 1.326 -37.116 1.00 2.25 N ATOM 387 CA LYS A 26 -10.678 0.756 -37.694 1.00 1.31 C ATOM 388 C LYS A 26 -11.920 1.468 -37.167 1.00 3.31 C ATOM 389 O LYS A 26 -13.019 0.913 -37.179 1.00 4.11 O ATOM 390 CB LYS A 26 -10.763 -0.739 -37.380 1.00 63.22 C ATOM 391 CG LYS A 26 -10.670 -1.625 -38.611 1.00 2.05 C ATOM 392 CD LYS A 26 -12.036 -1.857 -39.235 1.00 25.21 C ATOM 393 CE LYS A 26 -12.176 -1.120 -40.558 1.00 14.54 C ATOM 394 NZ LYS A 26 -13.498 -0.443 -40.678 1.00 23.35 N ATOM 0 H LYS A 26 -9.610 1.805 -36.227 1.00 2.25 H new ATOM 0 HA LYS A 26 -10.633 0.892 -38.775 1.00 1.31 H new ATOM 0 HB2 LYS A 26 -9.961 -1.003 -36.691 1.00 63.22 H new ATOM 0 HB3 LYS A 26 -11.703 -0.941 -36.867 1.00 63.22 H new ATOM 0 HG2 LYS A 26 -10.008 -1.163 -39.344 1.00 2.05 H new ATOM 0 HG3 LYS A 26 -10.226 -2.582 -38.339 1.00 2.05 H new ATOM 0 HD2 LYS A 26 -12.188 -2.925 -39.394 1.00 25.21 H new ATOM 0 HD3 LYS A 26 -12.813 -1.523 -38.547 1.00 25.21 H new ATOM 0 HE2 LYS A 26 -11.380 -0.381 -40.648 1.00 14.54 H new ATOM 0 HE3 LYS A 26 -12.052 -1.824 -41.381 1.00 14.54 H new ATOM 0 HZ1 LYS A 26 -13.555 0.048 -41.593 1.00 23.35 H new ATOM 0 HZ2 LYS A 26 -14.257 -1.151 -40.617 1.00 23.35 H new ATOM 0 HZ3 LYS A 26 -13.606 0.247 -39.907 1.00 23.35 H new ATOM 408 N LYS A 27 -11.738 2.701 -36.706 1.00 13.11 N ATOM 409 CA LYS A 27 -12.844 3.491 -36.177 1.00 42.10 C ATOM 410 C LYS A 27 -13.419 4.409 -37.251 1.00 12.12 C ATOM 411 O LYS A 27 -12.767 4.689 -38.257 1.00 23.22 O ATOM 412 CB LYS A 27 -12.377 4.320 -34.978 1.00 55.54 C ATOM 413 CG LYS A 27 -11.489 3.552 -34.015 1.00 75.34 C ATOM 414 CD LYS A 27 -12.247 2.422 -33.339 1.00 74.42 C ATOM 415 CE LYS A 27 -11.578 1.078 -33.582 1.00 63.30 C ATOM 416 NZ LYS A 27 -12.046 0.043 -32.619 1.00 61.43 N ATOM 0 H LYS A 27 -10.835 3.175 -36.688 1.00 13.11 H new ATOM 0 HA LYS A 27 -13.627 2.805 -35.854 1.00 42.10 H new ATOM 0 HB2 LYS A 27 -11.835 5.194 -35.340 1.00 55.54 H new ATOM 0 HB3 LYS A 27 -13.250 4.687 -34.439 1.00 55.54 H new ATOM 0 HG2 LYS A 27 -10.633 3.146 -34.553 1.00 75.34 H new ATOM 0 HG3 LYS A 27 -11.097 4.232 -33.259 1.00 75.34 H new ATOM 0 HD2 LYS A 27 -12.306 2.612 -32.267 1.00 74.42 H new ATOM 0 HD3 LYS A 27 -13.270 2.393 -33.714 1.00 74.42 H new ATOM 0 HE2 LYS A 27 -11.786 0.748 -34.600 1.00 63.30 H new ATOM 0 HE3 LYS A 27 -10.497 1.190 -33.498 1.00 63.30 H new ATOM 0 HZ1 LYS A 27 -11.567 -0.858 -32.818 1.00 61.43 H new ATOM 0 HZ2 LYS A 27 -11.825 0.346 -31.649 1.00 61.43 H new ATOM 0 HZ3 LYS A 27 -13.074 -0.083 -32.717 1.00 61.43 H new TER 430 LYS A 27