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+ 153:sc= 0 (180deg=-0.0122) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.181 0.170 -0.487 1.00 22.42 N ATOM 2 CA LYS A 1 3.679 -0.423 -1.723 1.00 14.32 C ATOM 3 C LYS A 1 2.548 -0.611 -2.730 1.00 1.54 C ATOM 4 O LYS A 1 1.670 -1.453 -2.543 1.00 12.12 O ATOM 5 CB LYS A 1 4.348 -1.768 -1.434 1.00 73.55 C ATOM 6 CG LYS A 1 5.812 -1.818 -1.835 1.00 51.02 C ATOM 7 CD LYS A 1 6.142 -3.099 -2.583 1.00 43.44 C ATOM 8 CE LYS A 1 7.642 -3.258 -2.781 1.00 0.42 C ATOM 9 NZ LYS A 1 8.132 -2.484 -3.955 1.00 70.12 N ATOM 0 H1 LYS A 1 3.968 0.288 0.183 1.00 22.42 H new ATOM 0 H2 LYS A 1 2.759 1.098 -0.693 1.00 22.42 H new ATOM 0 H3 LYS A 1 2.461 -0.453 -0.069 1.00 22.42 H new ATOM 0 HA LYS A 1 4.415 0.257 -2.152 1.00 14.32 H new ATOM 0 HB2 LYS A 1 4.264 -1.985 -0.369 1.00 73.55 H new ATOM 0 HB3 LYS A 1 3.808 -2.554 -1.963 1.00 73.55 H new ATOM 0 HG2 LYS A 1 6.048 -0.958 -2.462 1.00 51.02 H new ATOM 0 HG3 LYS A 1 6.437 -1.744 -0.945 1.00 51.02 H new ATOM 0 HD2 LYS A 1 5.754 -3.955 -2.030 1.00 43.44 H new ATOM 0 HD3 LYS A 1 5.644 -3.094 -3.553 1.00 43.44 H new ATOM 0 HE2 LYS A 1 8.164 -2.926 -1.884 1.00 0.42 H new ATOM 0 HE3 LYS A 1 7.881 -4.313 -2.916 1.00 0.42 H new ATOM 0 HZ1 LYS A 1 9.158 -2.619 -4.056 1.00 70.12 H new ATOM 0 HZ2 LYS A 1 7.653 -2.818 -4.816 1.00 70.12 H new ATOM 0 HZ3 LYS A 1 7.928 -1.474 -3.815 1.00 70.12 H new ATOM 23 N LYS A 2 2.577 0.179 -3.798 1.00 75.42 N ATOM 24 CA LYS A 2 1.556 0.098 -4.837 1.00 3.03 C ATOM 25 C LYS A 2 1.973 0.892 -6.071 1.00 74.41 C ATOM 26 O LYS A 2 2.599 1.946 -5.961 1.00 41.44 O ATOM 27 CB LYS A 2 0.219 0.621 -4.308 1.00 52.22 C ATOM 28 CG LYS A 2 0.314 1.994 -3.665 1.00 30.10 C ATOM 29 CD LYS A 2 -1.037 2.464 -3.153 1.00 1.55 C ATOM 30 CE LYS A 2 -1.309 1.952 -1.747 1.00 30.24 C ATOM 31 NZ LYS A 2 -2.156 2.896 -0.966 1.00 72.23 N ATOM 0 H LYS A 2 3.296 0.882 -3.967 1.00 75.42 H new ATOM 0 HA LYS A 2 1.443 -0.948 -5.121 1.00 3.03 H new ATOM 0 HB2 LYS A 2 -0.496 0.663 -5.130 1.00 52.22 H new ATOM 0 HB3 LYS A 2 -0.175 -0.086 -3.578 1.00 52.22 H new ATOM 0 HG2 LYS A 2 1.026 1.962 -2.840 1.00 30.10 H new ATOM 0 HG3 LYS A 2 0.699 2.711 -4.390 1.00 30.10 H new ATOM 0 HD2 LYS A 2 -1.070 3.553 -3.157 1.00 1.55 H new ATOM 0 HD3 LYS A 2 -1.822 2.119 -3.825 1.00 1.55 H new ATOM 0 HE2 LYS A 2 -1.803 0.982 -1.803 1.00 30.24 H new ATOM 0 HE3 LYS A 2 -0.363 1.798 -1.227 1.00 30.24 H new ATOM 0 HZ1 LYS A 2 -2.318 2.510 -0.014 1.00 72.23 H new ATOM 0 HZ2 LYS A 2 -1.673 3.814 -0.890 1.00 72.23 H new ATOM 0 HZ3 LYS A 2 -3.069 3.024 -1.448 1.00 72.23 H new ATOM 45 N LEU A 3 1.620 0.379 -7.245 1.00 13.22 N ATOM 46 CA LEU A 3 1.955 1.041 -8.501 1.00 4.23 C ATOM 47 C LEU A 3 1.417 0.255 -9.692 1.00 13.03 C ATOM 48 O LEU A 3 0.570 0.744 -10.439 1.00 52.12 O ATOM 49 CB LEU A 3 3.471 1.203 -8.625 1.00 64.04 C ATOM 50 CG LEU A 3 3.962 2.556 -9.143 1.00 73.42 C ATOM 51 CD1 LEU A 3 3.355 2.858 -10.505 1.00 22.33 C ATOM 52 CD2 LEU A 3 3.627 3.660 -8.151 1.00 74.21 C ATOM 0 H LEU A 3 1.102 -0.493 -7.353 1.00 13.22 H new ATOM 0 HA LEU A 3 1.489 2.026 -8.500 1.00 4.23 H new ATOM 0 HB2 LEU A 3 3.916 1.028 -7.645 1.00 64.04 H new ATOM 0 HB3 LEU A 3 3.846 0.424 -9.289 1.00 64.04 H new ATOM 0 HG LEU A 3 5.045 2.510 -9.253 1.00 73.42 H new ATOM 0 HD11 LEU A 3 3.715 3.824 -10.858 1.00 22.33 H new ATOM 0 HD12 LEU A 3 3.645 2.082 -11.213 1.00 22.33 H new ATOM 0 HD13 LEU A 3 2.269 2.885 -10.421 1.00 22.33 H new ATOM 0 HD21 LEU A 3 3.984 4.615 -8.536 1.00 74.21 H new ATOM 0 HD22 LEU A 3 2.547 3.706 -8.009 1.00 74.21 H new ATOM 0 HD23 LEU A 3 4.110 3.450 -7.197 1.00 74.21 H new ATOM 64 N SER A 4 1.912 -0.967 -9.861 1.00 3.33 N ATOM 65 CA SER A 4 1.482 -1.821 -10.962 1.00 1.43 C ATOM 66 C SER A 4 -0.037 -1.959 -10.980 1.00 52.11 C ATOM 67 O SER A 4 -0.648 -2.073 -12.043 1.00 40.13 O ATOM 68 CB SER A 4 2.130 -3.202 -10.847 1.00 51.20 C ATOM 69 OG SER A 4 3.335 -3.263 -11.590 1.00 2.02 O ATOM 0 H SER A 4 2.611 -1.388 -9.249 1.00 3.33 H new ATOM 0 HA SER A 4 1.798 -1.356 -11.896 1.00 1.43 H new ATOM 0 HB2 SER A 4 2.333 -3.426 -9.800 1.00 51.20 H new ATOM 0 HB3 SER A 4 1.438 -3.963 -11.207 1.00 51.20 H new ATOM 0 HG SER A 4 3.731 -4.155 -11.499 1.00 2.02 H new ATOM 75 N ILE A 5 -0.640 -1.948 -9.796 1.00 53.02 N ATOM 76 CA ILE A 5 -2.088 -2.071 -9.676 1.00 23.03 C ATOM 77 C ILE A 5 -2.798 -0.929 -10.395 1.00 33.33 C ATOM 78 O ILE A 5 -3.931 -1.080 -10.853 1.00 12.12 O ATOM 79 CB ILE A 5 -2.530 -2.088 -8.201 1.00 33.34 C ATOM 80 CG1 ILE A 5 -4.005 -2.482 -8.092 1.00 62.35 C ATOM 81 CG2 ILE A 5 -2.291 -0.729 -7.560 1.00 73.20 C ATOM 82 CD1 ILE A 5 -4.270 -3.930 -8.441 1.00 34.23 C ATOM 0 H ILE A 5 -0.149 -1.855 -8.907 1.00 53.02 H new ATOM 0 HA ILE A 5 -2.365 -3.017 -10.141 1.00 23.03 H new ATOM 0 HB ILE A 5 -1.935 -2.829 -7.668 1.00 33.34 H new ATOM 0 HG12 ILE A 5 -4.349 -2.293 -7.075 1.00 62.35 H new ATOM 0 HG13 ILE A 5 -4.593 -1.844 -8.752 1.00 62.35 H new ATOM 0 HG21 ILE A 5 -2.609 -0.757 -6.518 1.00 73.20 H new ATOM 0 HG22 ILE A 5 -1.230 -0.485 -7.610 1.00 73.20 H new ATOM 0 HG23 ILE A 5 -2.863 0.030 -8.093 1.00 73.20 H new ATOM 0 HD11 ILE A 5 -5.335 -4.139 -8.342 1.00 34.23 H new ATOM 0 HD12 ILE A 5 -3.957 -4.120 -9.468 1.00 34.23 H new ATOM 0 HD13 ILE A 5 -3.709 -4.576 -7.765 1.00 34.23 H new ATOM 94 N TYR A 6 -2.125 0.211 -10.491 1.00 42.55 N ATOM 95 CA TYR A 6 -2.692 1.380 -11.155 1.00 23.24 C ATOM 96 C TYR A 6 -1.923 1.708 -12.431 1.00 53.01 C ATOM 97 O TYR A 6 -2.131 2.757 -13.040 1.00 64.23 O ATOM 98 CB TYR A 6 -2.676 2.585 -10.212 1.00 61.35 C ATOM 99 CG TYR A 6 -4.054 3.033 -9.780 1.00 44.42 C ATOM 100 CD1 TYR A 6 -4.862 2.211 -9.005 1.00 71.23 C ATOM 101 CD2 TYR A 6 -4.547 4.279 -10.147 1.00 52.22 C ATOM 102 CE1 TYR A 6 -6.122 2.616 -8.609 1.00 2.15 C ATOM 103 CE2 TYR A 6 -5.805 4.693 -9.754 1.00 1.42 C ATOM 104 CZ TYR A 6 -6.588 3.858 -8.985 1.00 14.32 C ATOM 105 OH TYR A 6 -7.842 4.267 -8.592 1.00 75.31 O ATOM 0 H TYR A 6 -1.186 0.352 -10.118 1.00 42.55 H new ATOM 0 HA TYR A 6 -3.723 1.150 -11.423 1.00 23.24 H new ATOM 0 HB2 TYR A 6 -2.090 2.336 -9.327 1.00 61.35 H new ATOM 0 HB3 TYR A 6 -2.171 3.415 -10.705 1.00 61.35 H new ATOM 0 HD1 TYR A 6 -4.499 1.239 -8.707 1.00 71.23 H new ATOM 0 HD2 TYR A 6 -3.936 4.935 -10.750 1.00 52.22 H new ATOM 0 HE1 TYR A 6 -6.738 1.964 -8.008 1.00 2.15 H new ATOM 0 HE2 TYR A 6 -6.173 5.665 -10.047 1.00 1.42 H new ATOM 0 HH TYR A 6 -8.017 5.167 -8.940 1.00 75.31 H new ATOM 115 N GLU A 7 -1.036 0.802 -12.829 1.00 63.03 N ATOM 116 CA GLU A 7 -0.236 0.995 -14.033 1.00 62.11 C ATOM 117 C GLU A 7 -0.609 -0.026 -15.104 1.00 34.11 C ATOM 118 O GLU A 7 -0.685 0.300 -16.289 1.00 12.55 O ATOM 119 CB GLU A 7 1.255 0.884 -13.705 1.00 54.22 C ATOM 120 CG GLU A 7 1.997 2.207 -13.791 1.00 13.31 C ATOM 121 CD GLU A 7 3.489 2.027 -13.988 1.00 43.43 C ATOM 122 OE1 GLU A 7 4.032 1.008 -13.514 1.00 64.25 O ATOM 123 OE2 GLU A 7 4.114 2.907 -14.617 1.00 41.03 O ATOM 0 H GLU A 7 -0.853 -0.072 -12.336 1.00 63.03 H new ATOM 0 HA GLU A 7 -0.443 1.993 -14.419 1.00 62.11 H new ATOM 0 HB2 GLU A 7 1.368 0.478 -12.700 1.00 54.22 H new ATOM 0 HB3 GLU A 7 1.717 0.173 -14.390 1.00 54.22 H new ATOM 0 HG2 GLU A 7 1.593 2.793 -14.617 1.00 13.31 H new ATOM 0 HG3 GLU A 7 1.821 2.778 -12.879 1.00 13.31 H new ATOM 130 N ARG A 8 -0.841 -1.264 -14.678 1.00 51.50 N ATOM 131 CA ARG A 8 -1.205 -2.333 -15.600 1.00 22.25 C ATOM 132 C ARG A 8 -2.713 -2.363 -15.829 1.00 70.34 C ATOM 133 O ARG A 8 -3.196 -2.998 -16.767 1.00 33.42 O ATOM 134 CB ARG A 8 -0.734 -3.684 -15.058 1.00 24.00 C ATOM 135 CG ARG A 8 -1.520 -4.163 -13.848 1.00 64.15 C ATOM 136 CD ARG A 8 -2.136 -5.532 -14.091 1.00 52.22 C ATOM 137 NE ARG A 8 -3.124 -5.504 -15.166 1.00 73.13 N ATOM 138 CZ ARG A 8 -3.513 -6.584 -15.835 1.00 40.13 C ATOM 139 NH1 ARG A 8 -3.000 -7.770 -15.541 1.00 21.51 N ATOM 140 NH2 ARG A 8 -4.417 -6.478 -16.801 1.00 31.03 N ATOM 0 H ARG A 8 -0.783 -1.551 -13.701 1.00 51.50 H new ATOM 0 HA ARG A 8 -0.714 -2.140 -16.554 1.00 22.25 H new ATOM 0 HB2 ARG A 8 -0.811 -4.430 -15.849 1.00 24.00 H new ATOM 0 HB3 ARG A 8 0.320 -3.611 -14.790 1.00 24.00 H new ATOM 0 HG2 ARG A 8 -0.862 -4.207 -12.980 1.00 64.15 H new ATOM 0 HG3 ARG A 8 -2.306 -3.445 -13.616 1.00 64.15 H new ATOM 0 HD2 ARG A 8 -1.350 -6.244 -14.340 1.00 52.22 H new ATOM 0 HD3 ARG A 8 -2.608 -5.885 -13.174 1.00 52.22 H new ATOM 0 HE ARG A 8 -3.538 -4.606 -15.417 1.00 73.13 H new ATOM 0 HH11 ARG A 8 -2.305 -7.855 -14.800 1.00 21.51 H new ATOM 0 HH12 ARG A 8 -3.300 -8.598 -16.056 1.00 21.51 H new ATOM 0 HH21 ARG A 8 -4.814 -5.567 -17.030 1.00 31.03 H new ATOM 0 HH22 ARG A 8 -4.715 -7.308 -17.314 1.00 31.03 H new ATOM 154 N VAL A 9 -3.452 -1.673 -14.967 1.00 1.33 N ATOM 155 CA VAL A 9 -4.905 -1.620 -15.076 1.00 2.34 C ATOM 156 C VAL A 9 -5.379 -0.213 -15.423 1.00 1.13 C ATOM 157 O VAL A 9 -6.264 -0.034 -16.259 1.00 43.20 O ATOM 158 CB VAL A 9 -5.582 -2.070 -13.768 1.00 15.23 C ATOM 159 CG1 VAL A 9 -7.096 -2.001 -13.899 1.00 53.22 C ATOM 160 CG2 VAL A 9 -5.135 -3.475 -13.392 1.00 51.54 C ATOM 0 H VAL A 9 -3.068 -1.143 -14.185 1.00 1.33 H new ATOM 0 HA VAL A 9 -5.188 -2.303 -15.877 1.00 2.34 H new ATOM 0 HB VAL A 9 -5.279 -1.391 -12.971 1.00 15.23 H new ATOM 0 HG11 VAL A 9 -7.557 -2.323 -12.965 1.00 53.22 H new ATOM 0 HG12 VAL A 9 -7.396 -0.976 -14.118 1.00 53.22 H new ATOM 0 HG13 VAL A 9 -7.421 -2.655 -14.708 1.00 53.22 H new ATOM 0 HG21 VAL A 9 -5.623 -3.776 -12.465 1.00 51.54 H new ATOM 0 HG22 VAL A 9 -5.407 -4.169 -14.188 1.00 51.54 H new ATOM 0 HG23 VAL A 9 -4.054 -3.488 -13.253 1.00 51.54 H new ATOM 170 N ALA A 10 -4.784 0.783 -14.775 1.00 24.05 N ATOM 171 CA ALA A 10 -5.143 2.175 -15.016 1.00 71.34 C ATOM 172 C ALA A 10 -4.190 2.822 -16.015 1.00 52.15 C ATOM 173 O ALA A 10 -3.734 3.949 -15.814 1.00 33.40 O ATOM 174 CB ALA A 10 -5.149 2.953 -13.709 1.00 40.10 C ATOM 0 H ALA A 10 -4.051 0.651 -14.078 1.00 24.05 H new ATOM 0 HA ALA A 10 -6.146 2.197 -15.443 1.00 71.34 H new ATOM 0 HB1 ALA A 10 -5.419 3.991 -13.905 1.00 40.10 H new ATOM 0 HB2 ALA A 10 -5.875 2.512 -13.026 1.00 40.10 H new ATOM 0 HB3 ALA A 10 -4.157 2.915 -13.258 1.00 40.10 H new ATOM 180 N LEU A 11 -3.892 2.104 -17.092 1.00 73.25 N ATOM 181 CA LEU A 11 -2.992 2.608 -18.124 1.00 12.53 C ATOM 182 C LEU A 11 -2.837 1.596 -19.254 1.00 52.11 C ATOM 183 O LEU A 11 -2.669 1.968 -20.416 1.00 22.13 O ATOM 184 CB LEU A 11 -1.624 2.930 -17.521 1.00 3.51 C ATOM 185 CG LEU A 11 -1.030 4.290 -17.891 1.00 14.41 C ATOM 186 CD1 LEU A 11 -1.360 5.324 -16.825 1.00 44.11 C ATOM 187 CD2 LEU A 11 0.475 4.181 -18.083 1.00 61.14 C ATOM 0 H LEU A 11 -4.261 1.170 -17.274 1.00 73.25 H new ATOM 0 HA LEU A 11 -3.425 3.520 -18.536 1.00 12.53 H new ATOM 0 HB2 LEU A 11 -1.706 2.875 -16.435 1.00 3.51 H new ATOM 0 HB3 LEU A 11 -0.922 2.154 -17.828 1.00 3.51 H new ATOM 0 HG LEU A 11 -1.473 4.614 -18.833 1.00 14.41 H new ATOM 0 HD11 LEU A 11 -0.929 6.285 -17.105 1.00 44.11 H new ATOM 0 HD12 LEU A 11 -2.442 5.423 -16.737 1.00 44.11 H new ATOM 0 HD13 LEU A 11 -0.945 5.006 -15.869 1.00 44.11 H new ATOM 0 HD21 LEU A 11 0.880 5.158 -18.346 1.00 61.14 H new ATOM 0 HD22 LEU A 11 0.936 3.834 -17.158 1.00 61.14 H new ATOM 0 HD23 LEU A 11 0.689 3.472 -18.883 1.00 61.14 H new ATOM 199 N PHE A 12 -2.897 0.315 -18.906 1.00 74.14 N ATOM 200 CA PHE A 12 -2.765 -0.752 -19.892 1.00 0.30 C ATOM 201 C PHE A 12 -4.122 -1.110 -20.491 1.00 22.31 C ATOM 202 O PHE A 12 -4.203 -1.822 -21.491 1.00 44.22 O ATOM 203 CB PHE A 12 -2.134 -1.990 -19.253 1.00 24.23 C ATOM 204 CG PHE A 12 -1.123 -2.669 -20.132 1.00 22.31 C ATOM 205 CD1 PHE A 12 -0.025 -1.974 -20.613 1.00 30.22 C ATOM 206 CD2 PHE A 12 -1.271 -4.003 -20.478 1.00 2.12 C ATOM 207 CE1 PHE A 12 0.907 -2.596 -21.422 1.00 23.22 C ATOM 208 CE2 PHE A 12 -0.342 -4.630 -21.286 1.00 24.30 C ATOM 209 CZ PHE A 12 0.748 -3.926 -21.760 1.00 0.24 C ATOM 0 H PHE A 12 -3.036 -0.010 -17.949 1.00 74.14 H new ATOM 0 HA PHE A 12 -2.117 -0.395 -20.693 1.00 0.30 H new ATOM 0 HB2 PHE A 12 -1.655 -1.702 -18.317 1.00 24.23 H new ATOM 0 HB3 PHE A 12 -2.921 -2.701 -19.002 1.00 24.23 H new ATOM 0 HD1 PHE A 12 0.104 -0.934 -20.353 1.00 30.22 H new ATOM 0 HD2 PHE A 12 -2.122 -4.558 -20.112 1.00 2.12 H new ATOM 0 HE1 PHE A 12 1.759 -2.043 -21.790 1.00 23.22 H new ATOM 0 HE2 PHE A 12 -0.468 -5.670 -21.547 1.00 24.30 H new ATOM 0 HZ PHE A 12 1.474 -4.414 -22.393 1.00 0.24 H new ATOM 219 N GLY A 13 -5.187 -0.612 -19.870 1.00 3.03 N ATOM 220 CA GLY A 13 -6.526 -0.891 -20.354 1.00 40.32 C ATOM 221 C GLY A 13 -7.401 0.346 -20.382 1.00 55.44 C ATOM 222 O GLY A 13 -8.591 0.267 -20.690 1.00 0.34 O ATOM 0 H GLY A 13 -5.146 -0.020 -19.040 1.00 3.03 H new ATOM 0 HA2 GLY A 13 -6.466 -1.313 -21.357 1.00 40.32 H new ATOM 0 HA3 GLY A 13 -6.989 -1.646 -19.718 1.00 40.32 H new ATOM 226 N VAL A 14 -6.813 1.494 -20.059 1.00 62.43 N ATOM 227 CA VAL A 14 -7.547 2.753 -20.048 1.00 52.13 C ATOM 228 C VAL A 14 -7.253 3.572 -21.300 1.00 72.33 C ATOM 229 O VAL A 14 -8.063 4.401 -21.718 1.00 23.03 O ATOM 230 CB VAL A 14 -7.201 3.594 -18.805 1.00 45.13 C ATOM 231 CG1 VAL A 14 -7.944 4.921 -18.834 1.00 24.01 C ATOM 232 CG2 VAL A 14 -7.520 2.822 -17.534 1.00 71.02 C ATOM 0 H VAL A 14 -5.830 1.577 -19.801 1.00 62.43 H new ATOM 0 HA VAL A 14 -8.607 2.501 -20.023 1.00 52.13 H new ATOM 0 HB VAL A 14 -6.131 3.804 -18.816 1.00 45.13 H new ATOM 0 HG11 VAL A 14 -7.687 5.501 -17.948 1.00 24.01 H new ATOM 0 HG12 VAL A 14 -7.660 5.477 -19.727 1.00 24.01 H new ATOM 0 HG13 VAL A 14 -9.018 4.736 -18.848 1.00 24.01 H new ATOM 0 HG21 VAL A 14 -7.269 3.431 -16.666 1.00 71.02 H new ATOM 0 HG22 VAL A 14 -8.582 2.579 -17.513 1.00 71.02 H new ATOM 0 HG23 VAL A 14 -6.937 1.901 -17.512 1.00 71.02 H new ATOM 242 N LEU A 15 -6.090 3.334 -21.896 1.00 71.44 N ATOM 243 CA LEU A 15 -5.688 4.049 -23.103 1.00 31.52 C ATOM 244 C LEU A 15 -6.325 3.427 -24.342 1.00 1.13 C ATOM 245 O LEU A 15 -6.107 3.888 -25.461 1.00 72.25 O ATOM 246 CB LEU A 15 -4.165 4.041 -23.240 1.00 64.21 C ATOM 247 CG LEU A 15 -3.377 4.460 -21.998 1.00 63.15 C ATOM 248 CD1 LEU A 15 -1.893 4.189 -22.191 1.00 63.33 C ATOM 249 CD2 LEU A 15 -3.616 5.930 -21.686 1.00 21.10 C ATOM 0 H LEU A 15 -5.409 2.652 -21.564 1.00 71.44 H new ATOM 0 HA LEU A 15 -6.034 5.079 -23.018 1.00 31.52 H new ATOM 0 HB2 LEU A 15 -3.851 3.036 -23.523 1.00 64.21 H new ATOM 0 HB3 LEU A 15 -3.891 4.704 -24.061 1.00 64.21 H new ATOM 0 HG LEU A 15 -3.727 3.868 -21.152 1.00 63.15 H new ATOM 0 HD11 LEU A 15 -1.348 4.493 -21.297 1.00 63.33 H new ATOM 0 HD12 LEU A 15 -1.737 3.124 -22.366 1.00 63.33 H new ATOM 0 HD13 LEU A 15 -1.528 4.755 -23.048 1.00 63.33 H new ATOM 0 HD21 LEU A 15 -3.048 6.211 -20.799 1.00 21.10 H new ATOM 0 HD22 LEU A 15 -3.294 6.538 -22.531 1.00 21.10 H new ATOM 0 HD23 LEU A 15 -4.678 6.095 -21.504 1.00 21.10 H new ATOM 261 N GLY A 16 -7.115 2.378 -24.132 1.00 40.31 N ATOM 262 CA GLY A 16 -7.773 1.712 -25.241 1.00 12.13 C ATOM 263 C GLY A 16 -8.582 2.669 -26.094 1.00 70.33 C ATOM 264 O GLY A 16 -8.878 2.378 -27.253 1.00 13.42 O ATOM 0 H GLY A 16 -7.311 1.978 -23.214 1.00 40.31 H new ATOM 0 HA2 GLY A 16 -7.024 1.221 -25.862 1.00 12.13 H new ATOM 0 HA3 GLY A 16 -8.428 0.931 -24.855 1.00 12.13 H new ATOM 268 N ALA A 17 -8.942 3.812 -25.520 1.00 44.12 N ATOM 269 CA ALA A 17 -9.721 4.814 -26.236 1.00 41.43 C ATOM 270 C ALA A 17 -8.860 6.017 -26.607 1.00 41.13 C ATOM 271 O ALA A 17 -9.272 6.868 -27.395 1.00 12.24 O ATOM 272 CB ALA A 17 -10.912 5.254 -25.398 1.00 53.24 C ATOM 0 H ALA A 17 -8.706 4.067 -24.561 1.00 44.12 H new ATOM 0 HA ALA A 17 -10.086 4.363 -27.159 1.00 41.43 H new ATOM 0 HB1 ALA A 17 -11.485 6.003 -25.945 1.00 53.24 H new ATOM 0 HB2 ALA A 17 -11.547 4.393 -25.188 1.00 53.24 H new ATOM 0 HB3 ALA A 17 -10.559 5.682 -24.460 1.00 53.24 H new ATOM 278 N ALA A 18 -7.662 6.081 -26.035 1.00 33.14 N ATOM 279 CA ALA A 18 -6.743 7.179 -26.307 1.00 30.25 C ATOM 280 C ALA A 18 -5.874 6.878 -27.523 1.00 4.43 C ATOM 281 O ALA A 18 -5.650 7.746 -28.368 1.00 62.33 O ATOM 282 CB ALA A 18 -5.873 7.453 -25.088 1.00 54.15 C ATOM 0 H ALA A 18 -7.305 5.385 -25.380 1.00 33.14 H new ATOM 0 HA ALA A 18 -7.333 8.069 -26.526 1.00 30.25 H new ATOM 0 HB1 ALA A 18 -5.191 8.275 -25.305 1.00 54.15 H new ATOM 0 HB2 ALA A 18 -6.506 7.720 -24.242 1.00 54.15 H new ATOM 0 HB3 ALA A 18 -5.298 6.560 -24.843 1.00 54.15 H new ATOM 288 N LEU A 19 -5.385 5.646 -27.605 1.00 30.22 N ATOM 289 CA LEU A 19 -4.539 5.231 -28.718 1.00 63.22 C ATOM 290 C LEU A 19 -5.383 4.771 -29.902 1.00 72.32 C ATOM 291 O LEU A 19 -4.922 4.773 -31.044 1.00 31.41 O ATOM 292 CB LEU A 19 -3.600 4.106 -28.279 1.00 63.11 C ATOM 293 CG LEU A 19 -4.272 2.825 -27.784 1.00 52.01 C ATOM 294 CD1 LEU A 19 -4.242 1.755 -28.864 1.00 75.21 C ATOM 295 CD2 LEU A 19 -3.597 2.324 -26.516 1.00 12.25 C ATOM 0 H LEU A 19 -5.560 4.917 -26.914 1.00 30.22 H new ATOM 0 HA LEU A 19 -3.946 6.090 -29.031 1.00 63.22 H new ATOM 0 HB2 LEU A 19 -2.953 3.852 -29.118 1.00 63.11 H new ATOM 0 HB3 LEU A 19 -2.957 4.486 -27.485 1.00 63.11 H new ATOM 0 HG LEU A 19 -5.313 3.050 -27.553 1.00 52.01 H new ATOM 0 HD11 LEU A 19 -4.725 0.851 -28.494 1.00 75.21 H new ATOM 0 HD12 LEU A 19 -4.772 2.114 -29.746 1.00 75.21 H new ATOM 0 HD13 LEU A 19 -3.208 1.533 -29.127 1.00 75.21 H new ATOM 0 HD21 LEU A 19 -4.089 1.412 -26.178 1.00 12.25 H new ATOM 0 HD22 LEU A 19 -2.547 2.116 -26.721 1.00 12.25 H new ATOM 0 HD23 LEU A 19 -3.671 3.085 -25.739 1.00 12.25 H new ATOM 307 N ILE A 20 -6.622 4.379 -29.622 1.00 43.21 N ATOM 308 CA ILE A 20 -7.531 3.920 -30.664 1.00 72.15 C ATOM 309 C ILE A 20 -8.523 5.012 -31.049 1.00 51.50 C ATOM 310 O ILE A 20 -9.118 4.975 -32.125 1.00 61.32 O ATOM 311 CB ILE A 20 -8.310 2.668 -30.220 1.00 74.02 C ATOM 312 CG1 ILE A 20 -7.355 1.629 -29.628 1.00 53.44 C ATOM 313 CG2 ILE A 20 -9.081 2.080 -31.393 1.00 24.31 C ATOM 314 CD1 ILE A 20 -8.047 0.367 -29.164 1.00 75.05 C ATOM 0 H ILE A 20 -7.019 4.370 -28.682 1.00 43.21 H new ATOM 0 HA ILE A 20 -6.917 3.669 -31.529 1.00 72.15 H new ATOM 0 HB ILE A 20 -9.025 2.957 -29.449 1.00 74.02 H new ATOM 0 HG12 ILE A 20 -6.606 1.369 -30.375 1.00 53.44 H new ATOM 0 HG13 ILE A 20 -6.824 2.073 -28.786 1.00 53.44 H new ATOM 0 HG21 ILE A 20 -9.626 1.196 -31.063 1.00 24.31 H new ATOM 0 HG22 ILE A 20 -9.785 2.820 -31.773 1.00 24.31 H new ATOM 0 HG23 ILE A 20 -8.384 1.803 -32.184 1.00 24.31 H new ATOM 0 HD11 ILE A 20 -7.309 -0.324 -28.756 1.00 75.05 H new ATOM 0 HD12 ILE A 20 -8.777 0.615 -28.393 1.00 75.05 H new ATOM 0 HD13 ILE A 20 -8.555 -0.101 -30.008 1.00 75.05 H new ATOM 326 N GLY A 21 -8.695 5.987 -30.161 1.00 51.43 N ATOM 327 CA GLY A 21 -9.615 7.078 -30.427 1.00 5.43 C ATOM 328 C GLY A 21 -8.940 8.253 -31.107 1.00 63.21 C ATOM 329 O GLY A 21 -9.463 9.367 -31.101 1.00 70.44 O ATOM 0 H GLY A 21 -8.214 6.041 -29.263 1.00 51.43 H new ATOM 0 HA2 GLY A 21 -10.429 6.717 -31.055 1.00 5.43 H new ATOM 0 HA3 GLY A 21 -10.059 7.411 -29.489 1.00 5.43 H new ATOM 333 N ALA A 22 -7.773 8.004 -31.694 1.00 13.43 N ATOM 334 CA ALA A 22 -7.026 9.050 -32.382 1.00 12.04 C ATOM 335 C ALA A 22 -6.376 8.514 -33.652 1.00 45.45 C ATOM 336 O ALA A 22 -6.734 8.914 -34.760 1.00 53.34 O ATOM 337 CB ALA A 22 -5.973 9.642 -31.456 1.00 52.04 C ATOM 0 H ALA A 22 -7.325 7.088 -31.707 1.00 13.43 H new ATOM 0 HA ALA A 22 -7.726 9.836 -32.667 1.00 12.04 H new ATOM 0 HB1 ALA A 22 -5.423 10.422 -31.982 1.00 52.04 H new ATOM 0 HB2 ALA A 22 -6.459 10.070 -30.579 1.00 52.04 H new ATOM 0 HB3 ALA A 22 -5.282 8.859 -31.143 1.00 52.04 H new ATOM 343 N ILE A 23 -5.418 7.609 -33.485 1.00 23.02 N ATOM 344 CA ILE A 23 -4.718 7.019 -34.619 1.00 62.01 C ATOM 345 C ILE A 23 -5.694 6.346 -35.578 1.00 12.11 C ATOM 346 O ILE A 23 -5.524 6.405 -36.795 1.00 75.03 O ATOM 347 CB ILE A 23 -3.672 5.986 -34.160 1.00 33.51 C ATOM 348 CG1 ILE A 23 -2.661 6.636 -33.214 1.00 12.42 C ATOM 349 CG2 ILE A 23 -2.966 5.377 -35.362 1.00 44.10 C ATOM 350 CD1 ILE A 23 -1.741 5.644 -32.538 1.00 2.41 C ATOM 0 H ILE A 23 -5.109 7.268 -32.575 1.00 23.02 H new ATOM 0 HA ILE A 23 -4.210 7.834 -35.134 1.00 62.01 H new ATOM 0 HB ILE A 23 -4.183 5.188 -33.621 1.00 33.51 H new ATOM 0 HG12 ILE A 23 -2.060 7.353 -33.774 1.00 12.42 H new ATOM 0 HG13 ILE A 23 -3.199 7.198 -32.451 1.00 12.42 H new ATOM 0 HG21 ILE A 23 -2.230 4.649 -35.021 1.00 44.10 H new ATOM 0 HG22 ILE A 23 -3.697 4.882 -36.001 1.00 44.10 H new ATOM 0 HG23 ILE A 23 -2.464 6.163 -35.926 1.00 44.10 H new ATOM 0 HD11 ILE A 23 -1.051 6.176 -31.882 1.00 2.41 H new ATOM 0 HD12 ILE A 23 -2.332 4.942 -31.950 1.00 2.41 H new ATOM 0 HD13 ILE A 23 -1.176 5.099 -33.294 1.00 2.41 H new ATOM 362 N ALA A 24 -6.718 5.708 -35.020 1.00 51.31 N ATOM 363 CA ALA A 24 -7.724 5.028 -35.825 1.00 74.54 C ATOM 364 C ALA A 24 -7.094 3.939 -36.687 1.00 45.12 C ATOM 365 O ALA A 24 -6.995 4.060 -37.908 1.00 62.05 O ATOM 366 CB ALA A 24 -8.468 6.028 -36.697 1.00 15.41 C ATOM 0 H ALA A 24 -6.872 5.648 -34.013 1.00 51.31 H new ATOM 0 HA ALA A 24 -8.434 4.554 -35.148 1.00 74.54 H new ATOM 0 HB1 ALA A 24 -9.216 5.505 -37.293 1.00 15.41 H new ATOM 0 HB2 ALA A 24 -8.959 6.767 -36.065 1.00 15.41 H new ATOM 0 HB3 ALA A 24 -7.762 6.529 -37.359 1.00 15.41 H new ATOM 372 N PRO A 25 -6.655 2.850 -36.039 1.00 21.10 N ATOM 373 CA PRO A 25 -6.026 1.719 -36.727 1.00 64.12 C ATOM 374 C PRO A 25 -7.018 0.933 -37.578 1.00 4.30 C ATOM 375 O PRO A 25 -6.643 0.314 -38.574 1.00 34.31 O ATOM 376 CB PRO A 25 -5.502 0.852 -35.579 1.00 44.24 C ATOM 377 CG PRO A 25 -6.376 1.188 -34.421 1.00 51.42 C ATOM 378 CD PRO A 25 -6.740 2.638 -34.584 1.00 50.32 C ATOM 0 HA PRO A 25 -5.252 2.045 -37.422 1.00 64.12 H new ATOM 0 HB2 PRO A 25 -5.561 -0.208 -35.825 1.00 44.24 H new ATOM 0 HB3 PRO A 25 -4.456 1.071 -35.363 1.00 44.24 H new ATOM 0 HG2 PRO A 25 -7.267 0.561 -34.410 1.00 51.42 H new ATOM 0 HG3 PRO A 25 -5.856 1.020 -33.478 1.00 51.42 H new ATOM 0 HD2 PRO A 25 -7.741 2.846 -34.205 1.00 50.32 H new ATOM 0 HD3 PRO A 25 -6.053 3.288 -34.042 1.00 50.32 H new ATOM 386 N LYS A 26 -8.285 0.963 -37.180 1.00 1.02 N ATOM 387 CA LYS A 26 -9.332 0.255 -37.906 1.00 55.32 C ATOM 388 C LYS A 26 -10.699 0.874 -37.631 1.00 10.51 C ATOM 389 O LYS A 26 -11.731 0.220 -37.782 1.00 62.14 O ATOM 390 CB LYS A 26 -9.343 -1.224 -37.515 1.00 22.12 C ATOM 391 CG LYS A 26 -8.976 -2.158 -38.656 1.00 15.35 C ATOM 392 CD LYS A 26 -10.084 -3.161 -38.933 1.00 4.14 C ATOM 393 CE LYS A 26 -11.199 -2.545 -39.763 1.00 41.23 C ATOM 394 NZ LYS A 26 -11.675 -3.472 -40.827 1.00 42.33 N ATOM 0 H LYS A 26 -8.612 1.471 -36.358 1.00 1.02 H new ATOM 0 HA LYS A 26 -9.121 0.341 -38.972 1.00 55.32 H new ATOM 0 HB2 LYS A 26 -8.646 -1.379 -36.692 1.00 22.12 H new ATOM 0 HB3 LYS A 26 -10.335 -1.486 -37.147 1.00 22.12 H new ATOM 0 HG2 LYS A 26 -8.778 -1.575 -39.556 1.00 15.35 H new ATOM 0 HG3 LYS A 26 -8.056 -2.689 -38.411 1.00 15.35 H new ATOM 0 HD2 LYS A 26 -9.673 -4.023 -39.457 1.00 4.14 H new ATOM 0 HD3 LYS A 26 -10.490 -3.526 -37.990 1.00 4.14 H new ATOM 0 HE2 LYS A 26 -12.032 -2.280 -39.112 1.00 41.23 H new ATOM 0 HE3 LYS A 26 -10.844 -1.621 -40.219 1.00 41.23 H new ATOM 0 HZ1 LYS A 26 -12.435 -3.015 -41.371 1.00 42.33 H new ATOM 0 HZ2 LYS A 26 -10.886 -3.705 -41.463 1.00 42.33 H new ATOM 0 HZ3 LYS A 26 -12.037 -4.344 -40.391 1.00 42.33 H new ATOM 408 N LYS A 27 -10.699 2.140 -37.227 1.00 14.22 N ATOM 409 CA LYS A 27 -11.939 2.850 -36.933 1.00 21.31 C ATOM 410 C LYS A 27 -12.404 3.656 -38.141 1.00 44.51 C ATOM 411 O LYS A 27 -13.197 4.588 -38.009 1.00 54.53 O ATOM 412 CB LYS A 27 -11.747 3.777 -35.730 1.00 72.34 C ATOM 413 CG LYS A 27 -10.969 3.142 -34.591 1.00 32.31 C ATOM 414 CD LYS A 27 -11.731 1.981 -33.974 1.00 74.10 C ATOM 415 CE LYS A 27 -11.022 0.657 -34.216 1.00 11.34 C ATOM 416 NZ LYS A 27 -11.314 -0.332 -33.142 1.00 23.33 N ATOM 0 H LYS A 27 -9.854 2.696 -37.096 1.00 14.22 H new ATOM 0 HA LYS A 27 -12.704 2.111 -36.696 1.00 21.31 H new ATOM 0 HB2 LYS A 27 -11.227 4.678 -36.056 1.00 72.34 H new ATOM 0 HB3 LYS A 27 -12.725 4.088 -35.362 1.00 72.34 H new ATOM 0 HG2 LYS A 27 -10.005 2.791 -34.959 1.00 32.31 H new ATOM 0 HG3 LYS A 27 -10.765 3.892 -33.826 1.00 32.31 H new ATOM 0 HD2 LYS A 27 -11.841 2.145 -32.902 1.00 74.10 H new ATOM 0 HD3 LYS A 27 -12.736 1.939 -34.395 1.00 74.10 H new ATOM 0 HE2 LYS A 27 -11.331 0.250 -35.179 1.00 11.34 H new ATOM 0 HE3 LYS A 27 -9.947 0.826 -34.272 1.00 11.34 H new ATOM 0 HZ1 LYS A 27 -11.227 -1.295 -33.524 1.00 23.33 H new ATOM 0 HZ2 LYS A 27 -10.638 -0.206 -32.361 1.00 23.33 H new ATOM 0 HZ3 LYS A 27 -12.281 -0.186 -32.789 1.00 23.33 H new TER 430 LYS A 27