USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 GLY N :NH3+ -129:sc= 0.0394 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.43 (180deg=-0.731) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 80:sc= 0.0571 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.066 0.508 0.110 1.00 64.45 N ATOM 2 CA GLY A 1 1.824 0.564 -1.127 1.00 1.31 C ATOM 3 C GLY A 1 0.965 0.297 -2.346 1.00 74.34 C ATOM 4 O GLY A 1 -0.243 0.537 -2.327 1.00 71.44 O ATOM 0 H1 GLY A 1 1.247 1.367 0.667 1.00 64.45 H new ATOM 0 H2 GLY A 1 0.051 0.444 -0.107 1.00 64.45 H new ATOM 0 H3 GLY A 1 1.356 -0.327 0.657 1.00 64.45 H new ATOM 0 HA2 GLY A 1 2.288 1.546 -1.221 1.00 1.31 H new ATOM 0 HA3 GLY A 1 2.631 -0.167 -1.088 1.00 1.31 H new ATOM 8 N ILE A 2 1.587 -0.200 -3.410 1.00 4.21 N ATOM 9 CA ILE A 2 0.871 -0.499 -4.643 1.00 60.15 C ATOM 10 C ILE A 2 -0.241 -1.514 -4.401 1.00 14.52 C ATOM 11 O ILE A 2 -1.201 -1.594 -5.167 1.00 2.53 O ATOM 12 CB ILE A 2 1.820 -1.044 -5.727 1.00 72.04 C ATOM 13 CG1 ILE A 2 2.807 0.041 -6.164 1.00 74.44 C ATOM 14 CG2 ILE A 2 1.024 -1.555 -6.919 1.00 63.32 C ATOM 15 CD1 ILE A 2 3.887 -0.465 -7.094 1.00 44.11 C ATOM 0 H ILE A 2 2.586 -0.404 -3.442 1.00 4.21 H new ATOM 0 HA ILE A 2 0.436 0.438 -4.990 1.00 60.15 H new ATOM 0 HB ILE A 2 2.386 -1.876 -5.309 1.00 72.04 H new ATOM 0 HG12 ILE A 2 2.258 0.842 -6.659 1.00 74.44 H new ATOM 0 HG13 ILE A 2 3.274 0.474 -5.279 1.00 74.44 H new ATOM 0 HG21 ILE A 2 1.708 -1.937 -7.677 1.00 63.32 H new ATOM 0 HG22 ILE A 2 0.358 -2.355 -6.596 1.00 63.32 H new ATOM 0 HG23 ILE A 2 0.435 -0.740 -7.340 1.00 63.32 H new ATOM 0 HD11 ILE A 2 4.550 0.357 -7.363 1.00 44.11 H new ATOM 0 HD12 ILE A 2 4.461 -1.246 -6.595 1.00 44.11 H new ATOM 0 HD13 ILE A 2 3.429 -0.872 -7.996 1.00 44.11 H new ATOM 27 N GLY A 3 -0.106 -2.287 -3.327 1.00 53.35 N ATOM 28 CA GLY A 3 -1.108 -3.285 -3.001 1.00 50.25 C ATOM 29 C GLY A 3 -2.513 -2.715 -2.993 1.00 23.32 C ATOM 30 O GLY A 3 -3.483 -3.431 -3.241 1.00 60.33 O ATOM 0 H GLY A 3 0.679 -2.240 -2.677 1.00 53.35 H new ATOM 0 HA2 GLY A 3 -1.054 -4.099 -3.723 1.00 50.25 H new ATOM 0 HA3 GLY A 3 -0.887 -3.712 -2.023 1.00 50.25 H new ATOM 34 N LYS A 4 -2.624 -1.423 -2.704 1.00 63.03 N ATOM 35 CA LYS A 4 -3.920 -0.756 -2.663 1.00 63.33 C ATOM 36 C LYS A 4 -4.330 -0.278 -4.052 1.00 43.15 C ATOM 37 O LYS A 4 -5.516 -0.223 -4.376 1.00 74.41 O ATOM 38 CB LYS A 4 -3.876 0.429 -1.696 1.00 52.14 C ATOM 39 CG LYS A 4 -2.872 1.498 -2.090 1.00 4.24 C ATOM 40 CD LYS A 4 -3.553 2.826 -2.375 1.00 31.03 C ATOM 41 CE LYS A 4 -3.334 3.819 -1.244 1.00 12.04 C ATOM 42 NZ LYS A 4 -3.154 5.207 -1.751 1.00 53.34 N ATOM 0 H LYS A 4 -1.831 -0.816 -2.495 1.00 63.03 H new ATOM 0 HA LYS A 4 -4.660 -1.475 -2.313 1.00 63.33 H new ATOM 0 HB2 LYS A 4 -4.868 0.877 -1.639 1.00 52.14 H new ATOM 0 HB3 LYS A 4 -3.633 0.064 -0.698 1.00 52.14 H new ATOM 0 HG2 LYS A 4 -2.143 1.626 -1.290 1.00 4.24 H new ATOM 0 HG3 LYS A 4 -2.322 1.174 -2.973 1.00 4.24 H new ATOM 0 HD2 LYS A 4 -3.167 3.242 -3.306 1.00 31.03 H new ATOM 0 HD3 LYS A 4 -4.622 2.665 -2.517 1.00 31.03 H new ATOM 0 HE2 LYS A 4 -4.185 3.788 -0.564 1.00 12.04 H new ATOM 0 HE3 LYS A 4 -2.456 3.526 -0.669 1.00 12.04 H new ATOM 0 HZ1 LYS A 4 -3.008 5.853 -0.949 1.00 53.34 H new ATOM 0 HZ2 LYS A 4 -2.326 5.242 -2.380 1.00 53.34 H new ATOM 0 HZ3 LYS A 4 -4.002 5.497 -2.279 1.00 53.34 H new ATOM 56 N PHE A 5 -3.341 0.067 -4.870 1.00 64.55 N ATOM 57 CA PHE A 5 -3.599 0.540 -6.225 1.00 61.24 C ATOM 58 C PHE A 5 -4.145 -0.585 -7.100 1.00 34.24 C ATOM 59 O PHE A 5 -5.066 -0.380 -7.892 1.00 32.24 O ATOM 60 CB PHE A 5 -2.318 1.105 -6.844 1.00 15.14 C ATOM 61 CG PHE A 5 -2.533 1.748 -8.184 1.00 71.31 C ATOM 62 CD1 PHE A 5 -3.788 2.203 -8.556 1.00 2.32 C ATOM 63 CD2 PHE A 5 -1.480 1.897 -9.072 1.00 72.23 C ATOM 64 CE1 PHE A 5 -3.988 2.794 -9.789 1.00 0.20 C ATOM 65 CE2 PHE A 5 -1.674 2.487 -10.307 1.00 13.42 C ATOM 66 CZ PHE A 5 -2.930 2.938 -10.665 1.00 62.41 C ATOM 0 H PHE A 5 -2.353 0.028 -4.618 1.00 64.55 H new ATOM 0 HA PHE A 5 -4.348 1.330 -6.170 1.00 61.24 H new ATOM 0 HB2 PHE A 5 -1.888 1.839 -6.163 1.00 15.14 H new ATOM 0 HB3 PHE A 5 -1.589 0.301 -6.948 1.00 15.14 H new ATOM 0 HD1 PHE A 5 -4.619 2.095 -7.875 1.00 2.32 H new ATOM 0 HD2 PHE A 5 -0.496 1.548 -8.796 1.00 72.23 H new ATOM 0 HE1 PHE A 5 -4.971 3.143 -10.068 1.00 0.20 H new ATOM 0 HE2 PHE A 5 -0.845 2.595 -10.991 1.00 13.42 H new ATOM 0 HZ PHE A 5 -3.084 3.402 -11.628 1.00 62.41 H new ATOM 76 N LEU A 6 -3.571 -1.774 -6.951 1.00 14.14 N ATOM 77 CA LEU A 6 -4.000 -2.933 -7.726 1.00 45.12 C ATOM 78 C LEU A 6 -5.284 -3.525 -7.156 1.00 73.21 C ATOM 79 O LEU A 6 -6.123 -4.044 -7.894 1.00 25.24 O ATOM 80 CB LEU A 6 -2.899 -3.995 -7.743 1.00 44.23 C ATOM 81 CG LEU A 6 -2.970 -5.017 -8.878 1.00 21.30 C ATOM 82 CD1 LEU A 6 -4.148 -5.957 -8.676 1.00 75.04 C ATOM 83 CD2 LEU A 6 -3.070 -4.314 -10.224 1.00 30.41 C ATOM 0 H LEU A 6 -2.808 -1.961 -6.301 1.00 14.14 H new ATOM 0 HA LEU A 6 -4.196 -2.604 -8.747 1.00 45.12 H new ATOM 0 HB2 LEU A 6 -1.935 -3.489 -7.796 1.00 44.23 H new ATOM 0 HB3 LEU A 6 -2.925 -4.532 -6.795 1.00 44.23 H new ATOM 0 HG LEU A 6 -2.054 -5.608 -8.867 1.00 21.30 H new ATOM 0 HD11 LEU A 6 -4.183 -6.677 -9.493 1.00 75.04 H new ATOM 0 HD12 LEU A 6 -4.033 -6.486 -7.730 1.00 75.04 H new ATOM 0 HD13 LEU A 6 -5.074 -5.382 -8.660 1.00 75.04 H new ATOM 0 HD21 LEU A 6 -3.120 -5.057 -11.020 1.00 30.41 H new ATOM 0 HD22 LEU A 6 -3.969 -3.698 -10.247 1.00 30.41 H new ATOM 0 HD23 LEU A 6 -2.193 -3.683 -10.371 1.00 30.41 H new ATOM 95 N LYS A 7 -5.434 -3.442 -5.838 1.00 60.44 N ATOM 96 CA LYS A 7 -6.618 -3.967 -5.168 1.00 1.41 C ATOM 97 C LYS A 7 -7.813 -3.040 -5.370 1.00 63.22 C ATOM 98 O LYS A 7 -8.938 -3.496 -5.574 1.00 61.53 O ATOM 99 CB LYS A 7 -6.345 -4.146 -3.673 1.00 13.43 C ATOM 100 CG LYS A 7 -5.585 -5.418 -3.341 1.00 44.22 C ATOM 101 CD LYS A 7 -6.415 -6.656 -3.633 1.00 34.35 C ATOM 102 CE LYS A 7 -5.644 -7.660 -4.476 1.00 4.51 C ATOM 103 NZ LYS A 7 -6.553 -8.549 -5.251 1.00 1.34 N ATOM 0 H LYS A 7 -4.750 -3.016 -5.213 1.00 60.44 H new ATOM 0 HA LYS A 7 -6.854 -4.936 -5.607 1.00 1.41 H new ATOM 0 HB2 LYS A 7 -5.777 -3.289 -3.311 1.00 13.43 H new ATOM 0 HB3 LYS A 7 -7.294 -4.149 -3.137 1.00 13.43 H new ATOM 0 HG2 LYS A 7 -4.662 -5.453 -3.920 1.00 44.22 H new ATOM 0 HG3 LYS A 7 -5.301 -5.409 -2.289 1.00 44.22 H new ATOM 0 HD2 LYS A 7 -6.716 -7.123 -2.695 1.00 34.35 H new ATOM 0 HD3 LYS A 7 -7.328 -6.368 -4.154 1.00 34.35 H new ATOM 0 HE2 LYS A 7 -4.985 -7.128 -5.162 1.00 4.51 H new ATOM 0 HE3 LYS A 7 -5.009 -8.265 -3.829 1.00 4.51 H new ATOM 0 HZ1 LYS A 7 -5.989 -9.218 -5.812 1.00 1.34 H new ATOM 0 HZ2 LYS A 7 -7.165 -9.076 -4.596 1.00 1.34 H new ATOM 0 HZ3 LYS A 7 -7.141 -7.974 -5.887 1.00 1.34 H new ATOM 117 N LYS A 8 -7.561 -1.737 -5.314 1.00 11.22 N ATOM 118 CA LYS A 8 -8.615 -0.745 -5.494 1.00 21.25 C ATOM 119 C LYS A 8 -8.888 -0.504 -6.975 1.00 35.33 C ATOM 120 O LYS A 8 -9.944 0.009 -7.345 1.00 21.30 O ATOM 121 CB LYS A 8 -8.226 0.571 -4.815 1.00 75.52 C ATOM 122 CG LYS A 8 -9.247 1.679 -5.008 1.00 35.55 C ATOM 123 CD LYS A 8 -10.610 1.282 -4.464 1.00 61.22 C ATOM 124 CE LYS A 8 -11.689 1.395 -5.530 1.00 34.22 C ATOM 125 NZ LYS A 8 -12.665 2.476 -5.218 1.00 73.43 N ATOM 0 H LYS A 8 -6.636 -1.343 -5.145 1.00 11.22 H new ATOM 0 HA LYS A 8 -9.525 -1.130 -5.033 1.00 21.25 H new ATOM 0 HB2 LYS A 8 -8.092 0.394 -3.748 1.00 75.52 H new ATOM 0 HB3 LYS A 8 -7.264 0.902 -5.207 1.00 75.52 H new ATOM 0 HG2 LYS A 8 -8.903 2.583 -4.506 1.00 35.55 H new ATOM 0 HG3 LYS A 8 -9.332 1.916 -6.069 1.00 35.55 H new ATOM 0 HD2 LYS A 8 -10.570 0.258 -4.092 1.00 61.22 H new ATOM 0 HD3 LYS A 8 -10.865 1.919 -3.617 1.00 61.22 H new ATOM 0 HE2 LYS A 8 -11.225 1.592 -6.497 1.00 34.22 H new ATOM 0 HE3 LYS A 8 -12.215 0.444 -5.617 1.00 34.22 H new ATOM 0 HZ1 LYS A 8 -13.525 2.343 -5.788 1.00 73.43 H new ATOM 0 HZ2 LYS A 8 -12.910 2.441 -4.208 1.00 73.43 H new ATOM 0 HZ3 LYS A 8 -12.242 3.400 -5.440 1.00 73.43 H new ATOM 139 N ALA A 9 -7.932 -0.879 -7.817 1.00 65.42 N ATOM 140 CA ALA A 9 -8.071 -0.707 -9.258 1.00 35.22 C ATOM 141 C ALA A 9 -9.315 -1.420 -9.778 1.00 31.33 C ATOM 142 O ALA A 9 -9.793 -1.137 -10.876 1.00 44.35 O ATOM 143 CB ALA A 9 -6.830 -1.218 -9.973 1.00 62.05 C ATOM 0 H ALA A 9 -7.052 -1.304 -7.526 1.00 65.42 H new ATOM 0 HA ALA A 9 -8.182 0.358 -9.463 1.00 35.22 H new ATOM 0 HB1 ALA A 9 -6.948 -1.083 -11.048 1.00 62.05 H new ATOM 0 HB2 ALA A 9 -5.958 -0.661 -9.631 1.00 62.05 H new ATOM 0 HB3 ALA A 9 -6.693 -2.277 -9.753 1.00 62.05 H new ATOM 149 N LYS A 10 -9.835 -2.348 -8.982 1.00 34.33 N ATOM 150 CA LYS A 10 -11.024 -3.103 -9.360 1.00 53.34 C ATOM 151 C LYS A 10 -12.064 -2.192 -10.006 1.00 10.05 C ATOM 152 O LYS A 10 -12.425 -2.371 -11.169 1.00 1.30 O ATOM 153 CB LYS A 10 -11.626 -3.794 -8.135 1.00 75.11 C ATOM 154 CG LYS A 10 -10.727 -4.862 -7.536 1.00 54.30 C ATOM 155 CD LYS A 10 -11.168 -5.238 -6.131 1.00 42.51 C ATOM 156 CE LYS A 10 -11.947 -6.544 -6.122 1.00 11.30 C ATOM 157 NZ LYS A 10 -12.332 -6.950 -4.742 1.00 74.01 N ATOM 0 H LYS A 10 -9.451 -2.596 -8.070 1.00 34.33 H new ATOM 0 HA LYS A 10 -10.728 -3.860 -10.086 1.00 53.34 H new ATOM 0 HB2 LYS A 10 -11.841 -3.044 -7.374 1.00 75.11 H new ATOM 0 HB3 LYS A 10 -12.577 -4.247 -8.415 1.00 75.11 H new ATOM 0 HG2 LYS A 10 -10.739 -5.748 -8.171 1.00 54.30 H new ATOM 0 HG3 LYS A 10 -9.699 -4.501 -7.511 1.00 54.30 H new ATOM 0 HD2 LYS A 10 -10.294 -5.330 -5.487 1.00 42.51 H new ATOM 0 HD3 LYS A 10 -11.786 -4.441 -5.717 1.00 42.51 H new ATOM 0 HE2 LYS A 10 -12.844 -6.436 -6.732 1.00 11.30 H new ATOM 0 HE3 LYS A 10 -11.344 -7.330 -6.577 1.00 11.30 H new ATOM 0 HZ1 LYS A 10 -12.861 -7.845 -4.778 1.00 74.01 H new ATOM 0 HZ2 LYS A 10 -11.476 -7.077 -4.166 1.00 74.01 H new ATOM 0 HZ3 LYS A 10 -12.929 -6.212 -4.317 1.00 74.01 H new ATOM 171 N LYS A 11 -12.541 -1.214 -9.243 1.00 55.14 N ATOM 172 CA LYS A 11 -13.538 -0.273 -9.741 1.00 2.43 C ATOM 173 C LYS A 11 -12.993 1.152 -9.731 1.00 10.14 C ATOM 174 O LYS A 11 -12.570 1.673 -10.762 1.00 22.41 O ATOM 175 CB LYS A 11 -14.810 -0.350 -8.893 1.00 41.45 C ATOM 176 CG LYS A 11 -15.755 -1.462 -9.315 1.00 3.34 C ATOM 177 CD LYS A 11 -16.803 -1.736 -8.249 1.00 62.22 C ATOM 178 CE LYS A 11 -16.202 -2.448 -7.047 1.00 32.41 C ATOM 179 NZ LYS A 11 -16.786 -3.805 -6.857 1.00 62.34 N ATOM 0 H LYS A 11 -12.253 -1.052 -8.278 1.00 55.14 H new ATOM 0 HA LYS A 11 -13.777 -0.545 -10.769 1.00 2.43 H new ATOM 0 HB2 LYS A 11 -14.533 -0.497 -7.849 1.00 41.45 H new ATOM 0 HB3 LYS A 11 -15.335 0.604 -8.952 1.00 41.45 H new ATOM 0 HG2 LYS A 11 -16.247 -1.188 -10.249 1.00 3.34 H new ATOM 0 HG3 LYS A 11 -15.186 -2.371 -9.509 1.00 3.34 H new ATOM 0 HD2 LYS A 11 -17.253 -0.796 -7.929 1.00 62.22 H new ATOM 0 HD3 LYS A 11 -17.603 -2.344 -8.671 1.00 62.22 H new ATOM 0 HE2 LYS A 11 -15.123 -2.532 -7.177 1.00 32.41 H new ATOM 0 HE3 LYS A 11 -16.370 -1.852 -6.150 1.00 32.41 H new ATOM 0 HZ1 LYS A 11 -16.350 -4.257 -6.028 1.00 62.34 H new ATOM 0 HZ2 LYS A 11 -17.812 -3.724 -6.708 1.00 62.34 H new ATOM 0 HZ3 LYS A 11 -16.604 -4.383 -7.702 1.00 62.34 H new ATOM 193 N GLY A 12 -13.006 1.778 -8.557 1.00 65.42 N ATOM 194 CA GLY A 12 -12.509 3.136 -8.435 1.00 61.32 C ATOM 195 C GLY A 12 -10.999 3.213 -8.544 1.00 60.11 C ATOM 196 O GLY A 12 -10.303 3.344 -7.536 1.00 55.15 O ATOM 0 H GLY A 12 -13.352 1.369 -7.689 1.00 65.42 H new ATOM 0 HA2 GLY A 12 -12.958 3.755 -9.212 1.00 61.32 H new ATOM 0 HA3 GLY A 12 -12.823 3.550 -7.476 1.00 61.32 H new ATOM 200 N ILE A 13 -10.491 3.130 -9.769 1.00 23.31 N ATOM 201 CA ILE A 13 -9.054 3.190 -10.005 1.00 4.42 C ATOM 202 C ILE A 13 -8.618 4.602 -10.385 1.00 20.54 C ATOM 203 O ILE A 13 -7.540 5.054 -10.001 1.00 14.33 O ATOM 204 CB ILE A 13 -8.624 2.216 -11.117 1.00 71.23 C ATOM 205 CG1 ILE A 13 -7.106 2.026 -11.101 1.00 41.43 C ATOM 206 CG2 ILE A 13 -9.086 2.725 -12.475 1.00 24.33 C ATOM 207 CD1 ILE A 13 -6.381 2.866 -12.130 1.00 74.22 C ATOM 0 H ILE A 13 -11.053 3.021 -10.613 1.00 23.31 H new ATOM 0 HA ILE A 13 -8.569 2.900 -9.073 1.00 4.42 H new ATOM 0 HB ILE A 13 -9.093 1.249 -10.934 1.00 71.23 H new ATOM 0 HG12 ILE A 13 -6.727 2.274 -10.109 1.00 41.43 H new ATOM 0 HG13 ILE A 13 -6.878 0.975 -11.276 1.00 41.43 H new ATOM 0 HG21 ILE A 13 -8.774 2.026 -13.251 1.00 24.33 H new ATOM 0 HG22 ILE A 13 -10.172 2.813 -12.480 1.00 24.33 H new ATOM 0 HG23 ILE A 13 -8.642 3.702 -12.668 1.00 24.33 H new ATOM 0 HD11 ILE A 13 -5.309 2.680 -12.061 1.00 74.22 H new ATOM 0 HD12 ILE A 13 -6.732 2.602 -13.128 1.00 74.22 H new ATOM 0 HD13 ILE A 13 -6.579 3.921 -11.943 1.00 74.22 H new ATOM 219 N GLY A 14 -9.465 5.293 -11.141 1.00 11.43 N ATOM 220 CA GLY A 14 -9.151 6.647 -11.559 1.00 1.24 C ATOM 221 C GLY A 14 -8.740 7.531 -10.398 1.00 44.42 C ATOM 222 O GLY A 14 -8.081 8.553 -10.591 1.00 11.04 O ATOM 0 H GLY A 14 -10.363 4.940 -11.472 1.00 11.43 H new ATOM 0 HA2 GLY A 14 -8.346 6.620 -12.294 1.00 1.24 H new ATOM 0 HA3 GLY A 14 -10.020 7.082 -12.053 1.00 1.24 H new ATOM 226 N ALA A 15 -9.130 7.139 -9.190 1.00 12.11 N ATOM 227 CA ALA A 15 -8.798 7.903 -7.994 1.00 43.31 C ATOM 228 C ALA A 15 -7.422 7.518 -7.461 1.00 31.52 C ATOM 229 O ALA A 15 -6.626 8.379 -7.087 1.00 32.14 O ATOM 230 CB ALA A 15 -9.858 7.696 -6.923 1.00 74.42 C ATOM 0 H ALA A 15 -9.677 6.296 -9.014 1.00 12.11 H new ATOM 0 HA ALA A 15 -8.772 8.959 -8.264 1.00 43.31 H new ATOM 0 HB1 ALA A 15 -9.596 8.273 -6.036 1.00 74.42 H new ATOM 0 HB2 ALA A 15 -10.825 8.028 -7.300 1.00 74.42 H new ATOM 0 HB3 ALA A 15 -9.913 6.638 -6.665 1.00 74.42 H new ATOM 236 N VAL A 16 -7.149 6.217 -7.428 1.00 44.11 N ATOM 237 CA VAL A 16 -5.869 5.717 -6.941 1.00 4.12 C ATOM 238 C VAL A 16 -4.726 6.151 -7.852 1.00 11.30 C ATOM 239 O VAL A 16 -3.745 6.742 -7.398 1.00 14.31 O ATOM 240 CB VAL A 16 -5.870 4.181 -6.834 1.00 71.41 C ATOM 241 CG1 VAL A 16 -4.823 3.714 -5.834 1.00 75.50 C ATOM 242 CG2 VAL A 16 -7.252 3.675 -6.448 1.00 2.14 C ATOM 0 H VAL A 16 -7.797 5.491 -7.733 1.00 44.11 H new ATOM 0 HA VAL A 16 -5.721 6.143 -5.949 1.00 4.12 H new ATOM 0 HB VAL A 16 -5.616 3.766 -7.809 1.00 71.41 H new ATOM 0 HG11 VAL A 16 -4.839 2.626 -5.772 1.00 75.50 H new ATOM 0 HG12 VAL A 16 -3.837 4.045 -6.159 1.00 75.50 H new ATOM 0 HG13 VAL A 16 -5.042 4.136 -4.853 1.00 75.50 H new ATOM 0 HG21 VAL A 16 -7.235 2.587 -6.377 1.00 2.14 H new ATOM 0 HG22 VAL A 16 -7.538 4.097 -5.485 1.00 2.14 H new ATOM 0 HG23 VAL A 16 -7.975 3.977 -7.206 1.00 2.14 H new ATOM 252 N LEU A 17 -4.859 5.855 -9.140 1.00 50.11 N ATOM 253 CA LEU A 17 -3.838 6.215 -10.117 1.00 44.43 C ATOM 254 C LEU A 17 -3.679 7.730 -10.206 1.00 23.12 C ATOM 255 O LEU A 17 -2.606 8.234 -10.540 1.00 14.31 O ATOM 256 CB LEU A 17 -4.196 5.648 -11.492 1.00 21.42 C ATOM 257 CG LEU A 17 -4.886 6.612 -12.457 1.00 63.14 C ATOM 258 CD1 LEU A 17 -3.856 7.432 -13.219 1.00 52.11 C ATOM 259 CD2 LEU A 17 -5.783 5.850 -13.422 1.00 1.11 C ATOM 0 H LEU A 17 -5.664 5.367 -9.532 1.00 50.11 H new ATOM 0 HA LEU A 17 -2.891 5.787 -9.789 1.00 44.43 H new ATOM 0 HB2 LEU A 17 -3.282 5.287 -11.963 1.00 21.42 H new ATOM 0 HB3 LEU A 17 -4.844 4.783 -11.349 1.00 21.42 H new ATOM 0 HG LEU A 17 -5.507 7.294 -11.877 1.00 63.14 H new ATOM 0 HD11 LEU A 17 -4.365 8.113 -13.901 1.00 52.11 H new ATOM 0 HD12 LEU A 17 -3.255 8.007 -12.514 1.00 52.11 H new ATOM 0 HD13 LEU A 17 -3.209 6.765 -13.788 1.00 52.11 H new ATOM 0 HD21 LEU A 17 -6.266 6.552 -14.101 1.00 1.11 H new ATOM 0 HD22 LEU A 17 -5.183 5.144 -13.996 1.00 1.11 H new ATOM 0 HD23 LEU A 17 -6.543 5.307 -12.860 1.00 1.11 H new ATOM 271 N LYS A 18 -4.753 8.451 -9.902 1.00 63.12 N ATOM 272 CA LYS A 18 -4.733 9.908 -9.944 1.00 11.34 C ATOM 273 C LYS A 18 -3.765 10.469 -8.906 1.00 55.03 C ATOM 274 O LYS A 18 -2.929 11.317 -9.217 1.00 50.14 O ATOM 275 CB LYS A 18 -6.138 10.465 -9.700 1.00 24.23 C ATOM 276 CG LYS A 18 -6.149 11.924 -9.279 1.00 10.21 C ATOM 277 CD LYS A 18 -7.485 12.581 -9.581 1.00 53.33 C ATOM 278 CE LYS A 18 -8.622 11.906 -8.829 1.00 64.41 C ATOM 279 NZ LYS A 18 -9.323 12.851 -7.917 1.00 5.11 N ATOM 0 H LYS A 18 -5.648 8.050 -9.624 1.00 63.12 H new ATOM 0 HA LYS A 18 -4.394 10.214 -10.934 1.00 11.34 H new ATOM 0 HB2 LYS A 18 -6.727 10.354 -10.610 1.00 24.23 H new ATOM 0 HB3 LYS A 18 -6.627 9.869 -8.929 1.00 24.23 H new ATOM 0 HG2 LYS A 18 -5.939 11.997 -8.212 1.00 10.21 H new ATOM 0 HG3 LYS A 18 -5.354 12.459 -9.798 1.00 10.21 H new ATOM 0 HD2 LYS A 18 -7.443 13.635 -9.308 1.00 53.33 H new ATOM 0 HD3 LYS A 18 -7.679 12.536 -10.653 1.00 53.33 H new ATOM 0 HE2 LYS A 18 -9.335 11.494 -9.543 1.00 64.41 H new ATOM 0 HE3 LYS A 18 -8.229 11.069 -8.252 1.00 64.41 H new ATOM 0 HZ1 LYS A 18 -10.091 12.352 -7.423 1.00 5.11 H new ATOM 0 HZ2 LYS A 18 -8.648 13.225 -7.219 1.00 5.11 H new ATOM 0 HZ3 LYS A 18 -9.720 13.637 -8.470 1.00 5.11 H new ATOM 293 N VAL A 19 -3.884 9.989 -7.672 1.00 71.14 N ATOM 294 CA VAL A 19 -3.018 10.440 -6.590 1.00 11.52 C ATOM 295 C VAL A 19 -1.717 9.646 -6.559 1.00 52.20 C ATOM 296 O VAL A 19 -0.693 10.130 -6.076 1.00 4.11 O ATOM 297 CB VAL A 19 -3.716 10.314 -5.223 1.00 13.33 C ATOM 298 CG1 VAL A 19 -4.800 11.372 -5.077 1.00 31.52 C ATOM 299 CG2 VAL A 19 -4.295 8.918 -5.047 1.00 43.33 C ATOM 0 H VAL A 19 -4.572 9.288 -7.397 1.00 71.14 H new ATOM 0 HA VAL A 19 -2.795 11.490 -6.781 1.00 11.52 H new ATOM 0 HB VAL A 19 -2.975 10.477 -4.440 1.00 13.33 H new ATOM 0 HG11 VAL A 19 -5.282 11.267 -4.105 1.00 31.52 H new ATOM 0 HG12 VAL A 19 -4.354 12.363 -5.156 1.00 31.52 H new ATOM 0 HG13 VAL A 19 -5.542 11.244 -5.865 1.00 31.52 H new ATOM 0 HG21 VAL A 19 -4.784 8.847 -4.076 1.00 43.33 H new ATOM 0 HG22 VAL A 19 -5.023 8.724 -5.835 1.00 43.33 H new ATOM 0 HG23 VAL A 19 -3.493 8.182 -5.104 1.00 43.33 H new ATOM 309 N LEU A 20 -1.764 8.424 -7.078 1.00 52.31 N ATOM 310 CA LEU A 20 -0.589 7.561 -7.111 1.00 45.31 C ATOM 311 C LEU A 20 0.590 8.271 -7.770 1.00 53.22 C ATOM 312 O LEU A 20 1.749 7.959 -7.496 1.00 42.52 O ATOM 313 CB LEU A 20 -0.903 6.266 -7.862 1.00 11.20 C ATOM 314 CG LEU A 20 0.255 5.279 -8.012 1.00 50.10 C ATOM 315 CD1 LEU A 20 -0.002 4.025 -7.191 1.00 14.45 C ATOM 316 CD2 LEU A 20 0.467 4.925 -9.477 1.00 25.14 C ATOM 0 H LEU A 20 -2.604 8.009 -7.482 1.00 52.31 H new ATOM 0 HA LEU A 20 -0.317 7.321 -6.083 1.00 45.31 H new ATOM 0 HB2 LEU A 20 -1.720 5.761 -7.348 1.00 11.20 H new ATOM 0 HB3 LEU A 20 -1.264 6.525 -8.857 1.00 11.20 H new ATOM 0 HG LEU A 20 1.162 5.753 -7.638 1.00 50.10 H new ATOM 0 HD11 LEU A 20 0.833 3.334 -7.310 1.00 14.45 H new ATOM 0 HD12 LEU A 20 -0.104 4.293 -6.139 1.00 14.45 H new ATOM 0 HD13 LEU A 20 -0.920 3.547 -7.534 1.00 14.45 H new ATOM 0 HD21 LEU A 20 1.295 4.222 -9.565 1.00 25.14 H new ATOM 0 HD22 LEU A 20 -0.440 4.470 -9.876 1.00 25.14 H new ATOM 0 HD23 LEU A 20 0.698 5.829 -10.040 1.00 25.14 H new ATOM 328 N THR A 21 0.285 9.230 -8.640 1.00 24.23 N ATOM 329 CA THR A 21 1.318 9.985 -9.337 1.00 44.11 C ATOM 330 C THR A 21 2.227 10.712 -8.353 1.00 0.34 C ATOM 331 O THR A 21 3.409 10.929 -8.625 1.00 35.34 O ATOM 332 CB THR A 21 0.705 11.012 -10.307 1.00 50.51 C ATOM 333 OG1 THR A 21 -0.319 10.393 -11.094 1.00 23.02 O ATOM 334 CG2 THR A 21 1.771 11.597 -11.222 1.00 32.32 C ATOM 0 H THR A 21 -0.669 9.501 -8.878 1.00 24.23 H new ATOM 0 HA THR A 21 1.906 9.265 -9.906 1.00 44.11 H new ATOM 0 HB THR A 21 0.271 11.820 -9.718 1.00 50.51 H new ATOM 0 HG1 THR A 21 -0.705 11.053 -11.707 1.00 23.02 H new ATOM 0 HG21 THR A 21 1.314 12.320 -11.898 1.00 32.32 H new ATOM 0 HG22 THR A 21 2.533 12.094 -10.622 1.00 32.32 H new ATOM 0 HG23 THR A 21 2.231 10.797 -11.803 1.00 32.32 H new ATOM 342 N THR A 22 1.669 11.088 -7.206 1.00 22.13 N ATOM 343 CA THR A 22 2.429 11.791 -6.180 1.00 42.43 C ATOM 344 C THR A 22 3.548 10.916 -5.627 1.00 74.21 C ATOM 345 O THR A 22 4.486 11.411 -5.005 1.00 25.52 O ATOM 346 CB THR A 22 1.523 12.242 -5.019 1.00 71.40 C ATOM 347 OG1 THR A 22 0.405 12.978 -5.527 1.00 71.02 O ATOM 348 CG2 THR A 22 2.296 13.102 -4.031 1.00 64.21 C ATOM 0 H THR A 22 0.693 10.917 -6.965 1.00 22.13 H new ATOM 0 HA THR A 22 2.862 12.671 -6.656 1.00 42.43 H new ATOM 0 HB THR A 22 1.166 11.352 -4.500 1.00 71.40 H new ATOM 0 HG1 THR A 22 -0.270 12.354 -5.868 1.00 71.02 H new ATOM 0 HG21 THR A 22 1.635 13.408 -3.220 1.00 64.21 H new ATOM 0 HG22 THR A 22 3.129 12.529 -3.623 1.00 64.21 H new ATOM 0 HG23 THR A 22 2.679 13.986 -4.540 1.00 64.21 H new ATOM 356 N GLY A 23 3.441 9.611 -5.859 1.00 22.32 N ATOM 357 CA GLY A 23 4.451 8.687 -5.377 1.00 23.11 C ATOM 358 C GLY A 23 5.197 8.003 -6.506 1.00 2.15 C ATOM 359 O GLY A 23 6.405 7.781 -6.416 1.00 64.42 O ATOM 0 H GLY A 23 2.673 9.178 -6.372 1.00 22.32 H new ATOM 0 HA2 GLY A 23 5.162 9.225 -4.750 1.00 23.11 H new ATOM 0 HA3 GLY A 23 3.978 7.932 -4.748 1.00 23.11 H new ATOM 363 N LEU A 24 4.477 7.667 -7.570 1.00 61.10 N ATOM 364 CA LEU A 24 5.078 7.002 -8.721 1.00 51.23 C ATOM 365 C LEU A 24 5.228 7.969 -9.891 1.00 42.32 C ATOM 366 O LEU A 24 4.349 8.792 -10.147 1.00 31.23 O ATOM 367 CB LEU A 24 4.228 5.802 -9.143 1.00 23.02 C ATOM 368 CG LEU A 24 4.887 4.430 -8.999 1.00 20.44 C ATOM 369 CD1 LEU A 24 6.138 4.345 -9.859 1.00 3.12 C ATOM 370 CD2 LEU A 24 5.220 4.148 -7.541 1.00 10.44 C ATOM 0 H LEU A 24 3.476 7.844 -7.660 1.00 61.10 H new ATOM 0 HA LEU A 24 6.069 6.654 -8.431 1.00 51.23 H new ATOM 0 HB2 LEU A 24 3.311 5.806 -8.554 1.00 23.02 H new ATOM 0 HB3 LEU A 24 3.938 5.936 -10.185 1.00 23.02 H new ATOM 0 HG LEU A 24 4.182 3.673 -9.343 1.00 20.44 H new ATOM 0 HD11 LEU A 24 6.593 3.361 -9.743 1.00 3.12 H new ATOM 0 HD12 LEU A 24 5.872 4.501 -10.904 1.00 3.12 H new ATOM 0 HD13 LEU A 24 6.847 5.112 -9.547 1.00 3.12 H new ATOM 0 HD21 LEU A 24 5.688 3.167 -7.458 1.00 10.44 H new ATOM 0 HD22 LEU A 24 5.906 4.910 -7.170 1.00 10.44 H new ATOM 0 HD23 LEU A 24 4.305 4.164 -6.949 1.00 10.44 H new TER 382 LEU A 24