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+ 180:sc= 0 (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+ -167:sc= -0.174 (180deg=-0.367) USER MOD Single : A 10 LYS NZ :NH3+ 161:sc=-0.00477 (180deg=-0.114) 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 65:sc= 0.405 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.967 -0.798 -0.164 1.00 35.11 N ATOM 2 CA GLY A 1 1.988 0.326 -1.082 1.00 35.22 C ATOM 3 C GLY A 1 1.109 0.099 -2.296 1.00 51.20 C ATOM 4 O GLY A 1 -0.092 0.369 -2.260 1.00 41.55 O ATOM 0 H1 GLY A 1 2.583 -0.594 0.649 1.00 35.11 H new ATOM 0 H2 GLY A 1 0.995 -0.956 0.170 1.00 35.11 H new ATOM 0 H3 GLY A 1 2.308 -1.651 -0.652 1.00 35.11 H new ATOM 0 HA2 GLY A 1 1.657 1.224 -0.560 1.00 35.22 H new ATOM 0 HA3 GLY A 1 3.013 0.506 -1.408 1.00 35.22 H new ATOM 8 N ILE A 2 1.708 -0.396 -3.374 1.00 31.55 N ATOM 9 CA ILE A 2 0.971 -0.658 -4.604 1.00 25.32 C ATOM 10 C ILE A 2 -0.161 -1.651 -4.366 1.00 30.31 C ATOM 11 O ILE A 2 -1.134 -1.691 -5.117 1.00 54.42 O ATOM 12 CB ILE A 2 1.896 -1.206 -5.708 1.00 13.45 C ATOM 13 CG1 ILE A 2 2.876 -0.124 -6.166 1.00 14.54 C ATOM 14 CG2 ILE A 2 1.074 -1.715 -6.882 1.00 71.21 C ATOM 15 CD1 ILE A 2 3.929 -0.630 -7.125 1.00 45.24 C ATOM 0 H ILE A 2 2.701 -0.624 -3.420 1.00 31.55 H new ATOM 0 HA ILE A 2 0.553 0.294 -4.930 1.00 25.32 H new ATOM 0 HB ILE A 2 2.469 -2.040 -5.302 1.00 13.45 H new ATOM 0 HG12 ILE A 2 2.318 0.681 -6.644 1.00 14.54 H new ATOM 0 HG13 ILE A 2 3.367 0.303 -5.292 1.00 14.54 H new ATOM 0 HG21 ILE A 2 1.741 -2.099 -7.654 1.00 71.21 H new ATOM 0 HG22 ILE A 2 0.413 -2.513 -6.544 1.00 71.21 H new ATOM 0 HG23 ILE A 2 0.479 -0.898 -7.290 1.00 71.21 H new ATOM 0 HD11 ILE A 2 4.588 0.191 -7.407 1.00 45.24 H new ATOM 0 HD12 ILE A 2 4.512 -1.415 -6.644 1.00 45.24 H new ATOM 0 HD13 ILE A 2 3.447 -1.031 -8.016 1.00 45.24 H new ATOM 27 N GLY A 3 -0.027 -2.452 -3.313 1.00 73.30 N ATOM 28 CA GLY A 3 -1.047 -3.434 -2.993 1.00 53.32 C ATOM 29 C GLY A 3 -2.438 -2.832 -2.952 1.00 30.20 C ATOM 30 O GLY A 3 -3.429 -3.523 -3.188 1.00 72.30 O ATOM 0 H GLY A 3 0.770 -2.438 -2.676 1.00 73.30 H new ATOM 0 HA2 GLY A 3 -1.022 -4.234 -3.733 1.00 53.32 H new ATOM 0 HA3 GLY A 3 -0.821 -3.886 -2.027 1.00 53.32 H new ATOM 34 N LYS A 4 -2.513 -1.541 -2.650 1.00 14.54 N ATOM 35 CA LYS A 4 -3.793 -0.845 -2.577 1.00 43.42 C ATOM 36 C LYS A 4 -4.220 -0.348 -3.954 1.00 54.25 C ATOM 37 O LYS A 4 -5.412 -0.279 -4.258 1.00 44.11 O ATOM 38 CB LYS A 4 -3.702 0.333 -1.604 1.00 44.11 C ATOM 39 CG LYS A 4 -2.754 1.428 -2.062 1.00 2.24 C ATOM 40 CD LYS A 4 -3.509 2.668 -2.510 1.00 11.22 C ATOM 41 CE LYS A 4 -2.719 3.936 -2.223 1.00 73.01 C ATOM 42 NZ LYS A 4 -3.433 4.831 -1.271 1.00 14.00 N ATOM 0 H LYS A 4 -1.702 -0.954 -2.452 1.00 14.54 H new ATOM 0 HA LYS A 4 -4.542 -1.550 -2.215 1.00 43.42 H new ATOM 0 HB2 LYS A 4 -4.696 0.758 -1.468 1.00 44.11 H new ATOM 0 HB3 LYS A 4 -3.376 -0.035 -0.631 1.00 44.11 H new ATOM 0 HG2 LYS A 4 -2.076 1.688 -1.249 1.00 2.24 H new ATOM 0 HG3 LYS A 4 -2.140 1.059 -2.883 1.00 2.24 H new ATOM 0 HD2 LYS A 4 -3.718 2.602 -3.578 1.00 11.22 H new ATOM 0 HD3 LYS A 4 -4.471 2.714 -1.999 1.00 11.22 H new ATOM 0 HE2 LYS A 4 -1.745 3.672 -1.812 1.00 73.01 H new ATOM 0 HE3 LYS A 4 -2.537 4.469 -3.156 1.00 73.01 H new ATOM 0 HZ1 LYS A 4 -2.862 5.684 -1.101 1.00 14.00 H new ATOM 0 HZ2 LYS A 4 -4.352 5.104 -1.674 1.00 14.00 H new ATOM 0 HZ3 LYS A 4 -3.584 4.331 -0.372 1.00 14.00 H new ATOM 56 N PHE A 5 -3.242 -0.004 -4.785 1.00 5.12 N ATOM 57 CA PHE A 5 -3.517 0.486 -6.130 1.00 51.14 C ATOM 58 C PHE A 5 -4.087 -0.625 -7.008 1.00 4.03 C ATOM 59 O PHE A 5 -5.020 -0.404 -7.781 1.00 64.51 O ATOM 60 CB PHE A 5 -2.242 1.048 -6.763 1.00 20.43 C ATOM 61 CG PHE A 5 -2.471 1.699 -8.097 1.00 10.05 C ATOM 62 CD1 PHE A 5 -3.734 2.136 -8.461 1.00 52.21 C ATOM 63 CD2 PHE A 5 -1.423 1.874 -8.986 1.00 71.30 C ATOM 64 CE1 PHE A 5 -3.948 2.736 -9.688 1.00 13.53 C ATOM 65 CE2 PHE A 5 -1.631 2.474 -10.214 1.00 31.44 C ATOM 66 CZ PHE A 5 -2.895 2.904 -10.565 1.00 54.34 C ATOM 0 H PHE A 5 -2.251 -0.056 -4.550 1.00 5.12 H new ATOM 0 HA PHE A 5 -4.258 1.282 -6.055 1.00 51.14 H new ATOM 0 HB2 PHE A 5 -1.799 1.776 -6.084 1.00 20.43 H new ATOM 0 HB3 PHE A 5 -1.519 0.241 -6.881 1.00 20.43 H new ATOM 0 HD1 PHE A 5 -4.561 2.007 -7.779 1.00 52.21 H new ATOM 0 HD2 PHE A 5 -0.433 1.538 -8.717 1.00 71.30 H new ATOM 0 HE1 PHE A 5 -4.937 3.073 -9.960 1.00 13.53 H new ATOM 0 HE2 PHE A 5 -0.806 2.606 -10.898 1.00 31.44 H new ATOM 0 HZ PHE A 5 -3.060 3.371 -11.525 1.00 54.34 H new ATOM 76 N LEU A 6 -3.518 -1.819 -6.882 1.00 75.23 N ATOM 77 CA LEU A 6 -3.968 -2.966 -7.664 1.00 32.24 C ATOM 78 C LEU A 6 -5.251 -3.552 -7.082 1.00 41.11 C ATOM 79 O LEU A 6 -6.112 -4.040 -7.815 1.00 2.31 O ATOM 80 CB LEU A 6 -2.878 -4.038 -7.706 1.00 61.31 C ATOM 81 CG LEU A 6 -2.932 -5.004 -8.891 1.00 2.33 C ATOM 82 CD1 LEU A 6 -4.165 -5.890 -8.802 1.00 5.25 C ATOM 83 CD2 LEU A 6 -2.918 -4.237 -10.205 1.00 1.31 C ATOM 0 H LEU A 6 -2.745 -2.018 -6.247 1.00 75.23 H new ATOM 0 HA LEU A 6 -4.174 -2.625 -8.679 1.00 32.24 H new ATOM 0 HB2 LEU A 6 -1.908 -3.541 -7.712 1.00 61.31 H new ATOM 0 HB3 LEU A 6 -2.933 -4.620 -6.786 1.00 61.31 H new ATOM 0 HG LEU A 6 -2.049 -5.642 -8.856 1.00 2.33 H new ATOM 0 HD11 LEU A 6 -4.186 -6.570 -9.653 1.00 5.25 H new ATOM 0 HD12 LEU A 6 -4.133 -6.466 -7.877 1.00 5.25 H new ATOM 0 HD13 LEU A 6 -5.061 -5.269 -8.811 1.00 5.25 H new ATOM 0 HD21 LEU A 6 -2.957 -4.940 -11.037 1.00 1.31 H new ATOM 0 HD22 LEU A 6 -3.783 -3.575 -10.249 1.00 1.31 H new ATOM 0 HD23 LEU A 6 -2.004 -3.646 -10.272 1.00 1.31 H new ATOM 95 N LYS A 7 -5.373 -3.499 -5.760 1.00 53.21 N ATOM 96 CA LYS A 7 -6.552 -4.020 -5.079 1.00 31.42 C ATOM 97 C LYS A 7 -7.741 -3.081 -5.253 1.00 32.13 C ATOM 98 O LYS A 7 -8.876 -3.525 -5.426 1.00 74.25 O ATOM 99 CB LYS A 7 -6.260 -4.220 -3.590 1.00 5.41 C ATOM 100 CG LYS A 7 -7.411 -4.845 -2.822 1.00 70.52 C ATOM 101 CD LYS A 7 -7.078 -6.257 -2.370 1.00 24.22 C ATOM 102 CE LYS A 7 -7.031 -7.223 -3.544 1.00 51.53 C ATOM 103 NZ LYS A 7 -6.728 -8.613 -3.107 1.00 63.54 N ATOM 0 H LYS A 7 -4.669 -3.100 -5.139 1.00 53.21 H new ATOM 0 HA LYS A 7 -6.803 -4.982 -5.526 1.00 31.42 H new ATOM 0 HB2 LYS A 7 -5.378 -4.851 -3.483 1.00 5.41 H new ATOM 0 HB3 LYS A 7 -6.018 -3.256 -3.143 1.00 5.41 H new ATOM 0 HG2 LYS A 7 -7.647 -4.230 -1.953 1.00 70.52 H new ATOM 0 HG3 LYS A 7 -8.301 -4.864 -3.450 1.00 70.52 H new ATOM 0 HD2 LYS A 7 -6.116 -6.259 -1.858 1.00 24.22 H new ATOM 0 HD3 LYS A 7 -7.823 -6.595 -1.650 1.00 24.22 H new ATOM 0 HE2 LYS A 7 -7.988 -7.207 -4.066 1.00 51.53 H new ATOM 0 HE3 LYS A 7 -6.274 -6.893 -4.256 1.00 51.53 H new ATOM 0 HZ1 LYS A 7 -6.705 -9.240 -3.936 1.00 63.54 H new ATOM 0 HZ2 LYS A 7 -5.803 -8.634 -2.631 1.00 63.54 H new ATOM 0 HZ3 LYS A 7 -7.464 -8.938 -2.448 1.00 63.54 H new ATOM 117 N LYS A 8 -7.474 -1.780 -5.206 1.00 63.44 N ATOM 118 CA LYS A 8 -8.521 -0.777 -5.362 1.00 24.54 C ATOM 119 C LYS A 8 -8.833 -0.541 -6.836 1.00 10.33 C ATOM 120 O LYS A 8 -9.900 -0.034 -7.180 1.00 13.01 O ATOM 121 CB LYS A 8 -8.098 0.537 -4.701 1.00 71.13 C ATOM 122 CG LYS A 8 -9.119 1.651 -4.856 1.00 31.23 C ATOM 123 CD LYS A 8 -10.463 1.261 -4.264 1.00 54.04 C ATOM 124 CE LYS A 8 -11.577 1.365 -5.295 1.00 61.42 C ATOM 125 NZ LYS A 8 -12.549 2.441 -4.956 1.00 24.11 N ATOM 0 H LYS A 8 -6.541 -1.395 -5.061 1.00 63.44 H new ATOM 0 HA LYS A 8 -9.422 -1.148 -4.874 1.00 24.54 H new ATOM 0 HB2 LYS A 8 -7.923 0.361 -3.640 1.00 71.13 H new ATOM 0 HB3 LYS A 8 -7.150 0.862 -5.130 1.00 71.13 H new ATOM 0 HG2 LYS A 8 -8.752 2.553 -4.366 1.00 31.23 H new ATOM 0 HG3 LYS A 8 -9.241 1.890 -5.913 1.00 31.23 H new ATOM 0 HD2 LYS A 8 -10.412 0.241 -3.883 1.00 54.04 H new ATOM 0 HD3 LYS A 8 -10.689 1.907 -3.416 1.00 54.04 H new ATOM 0 HE2 LYS A 8 -11.146 1.561 -6.277 1.00 61.42 H new ATOM 0 HE3 LYS A 8 -12.100 0.411 -5.362 1.00 61.42 H new ATOM 0 HZ1 LYS A 8 -13.399 2.340 -5.547 1.00 24.11 H new ATOM 0 HZ2 LYS A 8 -12.814 2.366 -3.953 1.00 24.11 H new ATOM 0 HZ3 LYS A 8 -12.114 3.369 -5.131 1.00 24.11 H new ATOM 139 N ALA A 9 -7.896 -0.912 -7.702 1.00 23.14 N ATOM 140 CA ALA A 9 -8.073 -0.743 -9.138 1.00 72.25 C ATOM 141 C ALA A 9 -9.321 -1.471 -9.627 1.00 10.01 C ATOM 142 O ALA A 9 -9.830 -1.193 -10.713 1.00 0.42 O ATOM 143 CB ALA A 9 -6.844 -1.241 -9.884 1.00 42.21 C ATOM 0 H ALA A 9 -7.006 -1.332 -7.433 1.00 23.14 H new ATOM 0 HA ALA A 9 -8.201 0.320 -9.340 1.00 72.25 H new ATOM 0 HB1 ALA A 9 -6.991 -1.108 -10.956 1.00 42.21 H new ATOM 0 HB2 ALA A 9 -5.970 -0.674 -9.564 1.00 42.21 H new ATOM 0 HB3 ALA A 9 -6.690 -2.298 -9.667 1.00 42.21 H new ATOM 149 N LYS A 10 -9.810 -2.405 -8.819 1.00 23.45 N ATOM 150 CA LYS A 10 -10.999 -3.174 -9.167 1.00 43.12 C ATOM 151 C LYS A 10 -12.061 -2.278 -9.795 1.00 40.55 C ATOM 152 O LYS A 10 -12.469 -2.488 -10.938 1.00 11.41 O ATOM 153 CB LYS A 10 -11.568 -3.864 -7.925 1.00 43.42 C ATOM 154 CG LYS A 10 -11.590 -5.379 -8.027 1.00 51.15 C ATOM 155 CD LYS A 10 -12.301 -5.842 -9.288 1.00 30.31 C ATOM 156 CE LYS A 10 -13.385 -6.862 -8.974 1.00 11.25 C ATOM 157 NZ LYS A 10 -14.499 -6.262 -8.188 1.00 32.41 N ATOM 0 H LYS A 10 -9.401 -2.648 -7.917 1.00 23.45 H new ATOM 0 HA LYS A 10 -10.710 -3.932 -9.895 1.00 43.12 H new ATOM 0 HB2 LYS A 10 -10.976 -3.575 -7.056 1.00 43.42 H new ATOM 0 HB3 LYS A 10 -12.583 -3.505 -7.753 1.00 43.42 H new ATOM 0 HG2 LYS A 10 -10.569 -5.760 -8.023 1.00 51.15 H new ATOM 0 HG3 LYS A 10 -12.089 -5.796 -7.152 1.00 51.15 H new ATOM 0 HD2 LYS A 10 -12.743 -4.984 -9.794 1.00 30.31 H new ATOM 0 HD3 LYS A 10 -11.577 -6.279 -9.976 1.00 30.31 H new ATOM 0 HE2 LYS A 10 -13.777 -7.274 -9.904 1.00 11.25 H new ATOM 0 HE3 LYS A 10 -12.952 -7.692 -8.416 1.00 11.25 H new ATOM 0 HZ1 LYS A 10 -15.343 -6.865 -8.266 1.00 32.41 H new ATOM 0 HZ2 LYS A 10 -14.218 -6.187 -7.190 1.00 32.41 H new ATOM 0 HZ3 LYS A 10 -14.715 -5.315 -8.559 1.00 32.41 H new ATOM 171 N LYS A 11 -12.504 -1.276 -9.043 1.00 34.43 N ATOM 172 CA LYS A 11 -13.517 -0.345 -9.526 1.00 72.40 C ATOM 173 C LYS A 11 -12.984 1.084 -9.531 1.00 34.22 C ATOM 174 O LYS A 11 -12.583 1.604 -10.571 1.00 73.42 O ATOM 175 CB LYS A 11 -14.774 -0.430 -8.656 1.00 45.23 C ATOM 176 CG LYS A 11 -15.759 -1.491 -9.113 1.00 32.42 C ATOM 177 CD LYS A 11 -15.661 -2.746 -8.262 1.00 32.35 C ATOM 178 CE LYS A 11 -16.216 -2.516 -6.864 1.00 63.50 C ATOM 179 NZ LYS A 11 -16.876 -3.736 -6.322 1.00 22.23 N ATOM 0 H LYS A 11 -12.177 -1.088 -8.095 1.00 34.43 H new ATOM 0 HA LYS A 11 -13.772 -0.622 -10.549 1.00 72.40 H new ATOM 0 HB2 LYS A 11 -14.480 -0.638 -7.627 1.00 45.23 H new ATOM 0 HB3 LYS A 11 -15.272 0.540 -8.656 1.00 45.23 H new ATOM 0 HG2 LYS A 11 -16.773 -1.094 -9.062 1.00 32.42 H new ATOM 0 HG3 LYS A 11 -15.567 -1.742 -10.156 1.00 32.42 H new ATOM 0 HD2 LYS A 11 -16.208 -3.557 -8.743 1.00 32.35 H new ATOM 0 HD3 LYS A 11 -14.620 -3.061 -8.194 1.00 32.35 H new ATOM 0 HE2 LYS A 11 -15.408 -2.214 -6.198 1.00 63.50 H new ATOM 0 HE3 LYS A 11 -16.933 -1.695 -6.888 1.00 63.50 H new ATOM 0 HZ1 LYS A 11 -17.241 -3.539 -5.368 1.00 22.23 H new ATOM 0 HZ2 LYS A 11 -17.663 -4.010 -6.944 1.00 22.23 H new ATOM 0 HZ3 LYS A 11 -16.186 -4.512 -6.275 1.00 22.23 H new ATOM 193 N GLY A 12 -12.982 1.714 -8.360 1.00 33.01 N ATOM 194 CA GLY A 12 -12.495 3.077 -8.252 1.00 32.32 C ATOM 195 C GLY A 12 -10.987 3.164 -8.371 1.00 44.43 C ATOM 196 O GLY A 12 -10.286 3.311 -7.370 1.00 4.04 O ATOM 0 H GLY A 12 -13.309 1.305 -7.485 1.00 33.01 H new ATOM 0 HA2 GLY A 12 -12.954 3.686 -9.031 1.00 32.32 H new ATOM 0 HA3 GLY A 12 -12.806 3.496 -7.295 1.00 32.32 H new ATOM 200 N ILE A 13 -10.486 3.073 -9.598 1.00 64.15 N ATOM 201 CA ILE A 13 -9.051 3.142 -9.844 1.00 44.23 C ATOM 202 C ILE A 13 -8.621 4.563 -10.194 1.00 62.24 C ATOM 203 O ILE A 13 -7.538 5.006 -9.815 1.00 42.21 O ATOM 204 CB ILE A 13 -8.628 2.195 -10.983 1.00 30.12 C ATOM 205 CG1 ILE A 13 -7.110 2.003 -10.979 1.00 31.33 C ATOM 206 CG2 ILE A 13 -9.095 2.738 -12.325 1.00 0.32 C ATOM 207 CD1 ILE A 13 -6.392 2.841 -12.013 1.00 10.22 C ATOM 0 H ILE A 13 -11.053 2.951 -10.437 1.00 64.15 H new ATOM 0 HA ILE A 13 -8.558 2.832 -8.923 1.00 44.23 H new ATOM 0 HB ILE A 13 -9.099 1.225 -10.822 1.00 30.12 H new ATOM 0 HG12 ILE A 13 -6.723 2.251 -9.990 1.00 31.33 H new ATOM 0 HG13 ILE A 13 -6.885 0.951 -11.155 1.00 31.33 H new ATOM 0 HG21 ILE A 13 -8.788 2.058 -13.119 1.00 0.32 H new ATOM 0 HG22 ILE A 13 -10.181 2.828 -12.323 1.00 0.32 H new ATOM 0 HG23 ILE A 13 -8.650 3.719 -12.495 1.00 0.32 H new ATOM 0 HD11 ILE A 13 -5.320 2.654 -11.952 1.00 10.22 H new ATOM 0 HD12 ILE A 13 -6.751 2.577 -13.008 1.00 10.22 H new ATOM 0 HD13 ILE A 13 -6.587 3.897 -11.825 1.00 10.22 H new ATOM 219 N GLY A 14 -9.479 5.273 -10.920 1.00 12.31 N ATOM 220 CA GLY A 14 -9.171 6.638 -11.308 1.00 34.53 C ATOM 221 C GLY A 14 -8.743 7.492 -10.131 1.00 52.12 C ATOM 222 O GLY A 14 -8.093 8.522 -10.308 1.00 14.13 O ATOM 0 H GLY A 14 -10.382 4.928 -11.247 1.00 12.31 H new ATOM 0 HA2 GLY A 14 -8.377 6.630 -12.055 1.00 34.53 H new ATOM 0 HA3 GLY A 14 -10.047 7.085 -11.778 1.00 34.53 H new ATOM 226 N ALA A 15 -9.109 7.065 -8.927 1.00 74.12 N ATOM 227 CA ALA A 15 -8.759 7.798 -7.717 1.00 43.12 C ATOM 228 C ALA A 15 -7.350 7.446 -7.251 1.00 33.23 C ATOM 229 O ALA A 15 -6.557 8.326 -6.917 1.00 14.50 O ATOM 230 CB ALA A 15 -9.769 7.512 -6.616 1.00 4.44 C ATOM 0 H ALA A 15 -9.648 6.215 -8.764 1.00 74.12 H new ATOM 0 HA ALA A 15 -8.782 8.863 -7.947 1.00 43.12 H new ATOM 0 HB1 ALA A 15 -9.495 8.066 -5.718 1.00 4.44 H new ATOM 0 HB2 ALA A 15 -10.762 7.820 -6.944 1.00 4.44 H new ATOM 0 HB3 ALA A 15 -9.775 6.444 -6.396 1.00 4.44 H new ATOM 236 N VAL A 16 -7.045 6.152 -7.229 1.00 52.11 N ATOM 237 CA VAL A 16 -5.732 5.683 -6.804 1.00 2.44 C ATOM 238 C VAL A 16 -4.650 6.109 -7.790 1.00 73.23 C ATOM 239 O VAL A 16 -3.653 6.723 -7.409 1.00 13.42 O ATOM 240 CB VAL A 16 -5.703 4.150 -6.657 1.00 13.40 C ATOM 241 CG1 VAL A 16 -4.574 3.723 -5.732 1.00 43.13 C ATOM 242 CG2 VAL A 16 -7.043 3.639 -6.148 1.00 5.44 C ATOM 0 H VAL A 16 -7.690 5.410 -7.501 1.00 52.11 H new ATOM 0 HA VAL A 16 -5.534 6.137 -5.833 1.00 2.44 H new ATOM 0 HB VAL A 16 -5.521 3.711 -7.638 1.00 13.40 H new ATOM 0 HG11 VAL A 16 -4.570 2.637 -5.641 1.00 43.13 H new ATOM 0 HG12 VAL A 16 -3.621 4.056 -6.143 1.00 43.13 H new ATOM 0 HG13 VAL A 16 -4.721 4.169 -4.748 1.00 43.13 H new ATOM 0 HG21 VAL A 16 -7.005 2.554 -6.050 1.00 5.44 H new ATOM 0 HG22 VAL A 16 -7.257 4.084 -5.176 1.00 5.44 H new ATOM 0 HG23 VAL A 16 -7.828 3.912 -6.853 1.00 5.44 H new ATOM 252 N LEU A 17 -4.854 5.778 -9.061 1.00 5.52 N ATOM 253 CA LEU A 17 -3.896 6.127 -10.105 1.00 24.25 C ATOM 254 C LEU A 17 -3.703 7.638 -10.184 1.00 61.35 C ATOM 255 O LEU A 17 -2.630 8.119 -10.549 1.00 51.51 O ATOM 256 CB LEU A 17 -4.367 5.589 -11.457 1.00 21.02 C ATOM 257 CG LEU A 17 -3.352 5.660 -12.598 1.00 63.20 C ATOM 258 CD1 LEU A 17 -3.693 4.647 -13.680 1.00 32.12 C ATOM 259 CD2 LEU A 17 -3.299 7.065 -13.178 1.00 40.55 C ATOM 0 H LEU A 17 -5.673 5.269 -9.393 1.00 5.52 H new ATOM 0 HA LEU A 17 -2.939 5.670 -9.853 1.00 24.25 H new ATOM 0 HB2 LEU A 17 -4.666 4.549 -11.327 1.00 21.02 H new ATOM 0 HB3 LEU A 17 -5.258 6.142 -11.755 1.00 21.02 H new ATOM 0 HG LEU A 17 -2.368 5.416 -12.198 1.00 63.20 H new ATOM 0 HD11 LEU A 17 -2.960 4.712 -14.484 1.00 32.12 H new ATOM 0 HD12 LEU A 17 -3.678 3.643 -13.256 1.00 32.12 H new ATOM 0 HD13 LEU A 17 -4.686 4.859 -14.077 1.00 32.12 H new ATOM 0 HD21 LEU A 17 -2.571 7.097 -13.989 1.00 40.55 H new ATOM 0 HD22 LEU A 17 -4.282 7.337 -13.562 1.00 40.55 H new ATOM 0 HD23 LEU A 17 -3.006 7.769 -12.399 1.00 40.55 H new ATOM 271 N LYS A 18 -4.748 8.381 -9.839 1.00 55.42 N ATOM 272 CA LYS A 18 -4.695 9.838 -9.868 1.00 43.20 C ATOM 273 C LYS A 18 -3.720 10.367 -8.821 1.00 0.50 C ATOM 274 O LYS A 18 -2.887 11.226 -9.112 1.00 23.13 O ATOM 275 CB LYS A 18 -6.087 10.425 -9.627 1.00 13.32 C ATOM 276 CG LYS A 18 -6.070 11.898 -9.255 1.00 35.22 C ATOM 277 CD LYS A 18 -7.421 12.550 -9.498 1.00 33.24 C ATOM 278 CE LYS A 18 -8.508 11.914 -8.644 1.00 53.33 C ATOM 279 NZ LYS A 18 -9.140 12.901 -7.726 1.00 13.43 N ATOM 0 H LYS A 18 -5.643 7.998 -9.536 1.00 55.42 H new ATOM 0 HA LYS A 18 -4.345 10.144 -10.854 1.00 43.20 H new ATOM 0 HB2 LYS A 18 -6.689 10.293 -10.526 1.00 13.32 H new ATOM 0 HB3 LYS A 18 -6.576 9.863 -8.831 1.00 13.32 H new ATOM 0 HG2 LYS A 18 -5.796 12.006 -8.205 1.00 35.22 H new ATOM 0 HG3 LYS A 18 -5.306 12.413 -9.838 1.00 35.22 H new ATOM 0 HD2 LYS A 18 -7.358 13.615 -9.275 1.00 33.24 H new ATOM 0 HD3 LYS A 18 -7.685 12.460 -10.552 1.00 33.24 H new ATOM 0 HE2 LYS A 18 -9.270 11.480 -9.291 1.00 53.33 H new ATOM 0 HE3 LYS A 18 -8.081 11.098 -8.061 1.00 53.33 H new ATOM 0 HZ1 LYS A 18 -9.875 12.429 -7.162 1.00 13.43 H new ATOM 0 HZ2 LYS A 18 -8.417 13.297 -7.092 1.00 13.43 H new ATOM 0 HZ3 LYS A 18 -9.570 13.667 -8.283 1.00 13.43 H new ATOM 293 N VAL A 19 -3.829 9.849 -7.602 1.00 21.02 N ATOM 294 CA VAL A 19 -2.955 10.268 -6.512 1.00 73.41 C ATOM 295 C VAL A 19 -1.598 9.579 -6.601 1.00 2.43 C ATOM 296 O VAL A 19 -0.575 10.148 -6.218 1.00 3.33 O ATOM 297 CB VAL A 19 -3.584 9.963 -5.140 1.00 34.13 C ATOM 298 CG1 VAL A 19 -4.840 10.796 -4.931 1.00 72.41 C ATOM 299 CG2 VAL A 19 -3.892 8.479 -5.013 1.00 21.53 C ATOM 0 H VAL A 19 -4.514 9.138 -7.344 1.00 21.02 H new ATOM 0 HA VAL A 19 -2.820 11.345 -6.610 1.00 73.41 H new ATOM 0 HB VAL A 19 -2.867 10.230 -4.364 1.00 34.13 H new ATOM 0 HG11 VAL A 19 -5.271 10.567 -3.956 1.00 72.41 H new ATOM 0 HG12 VAL A 19 -4.586 11.855 -4.976 1.00 72.41 H new ATOM 0 HG13 VAL A 19 -5.565 10.564 -5.711 1.00 72.41 H new ATOM 0 HG21 VAL A 19 -4.336 8.282 -4.037 1.00 21.53 H new ATOM 0 HG22 VAL A 19 -4.591 8.184 -5.796 1.00 21.53 H new ATOM 0 HG23 VAL A 19 -2.970 7.906 -5.115 1.00 21.53 H new ATOM 309 N LEU A 20 -1.595 8.352 -7.109 1.00 32.25 N ATOM 310 CA LEU A 20 -0.363 7.584 -7.249 1.00 5.44 C ATOM 311 C LEU A 20 0.669 8.356 -8.066 1.00 22.35 C ATOM 312 O LEU A 20 1.872 8.115 -7.955 1.00 32.33 O ATOM 313 CB LEU A 20 -0.650 6.236 -7.912 1.00 14.34 C ATOM 314 CG LEU A 20 -0.611 5.015 -6.993 1.00 22.50 C ATOM 315 CD1 LEU A 20 0.824 4.668 -6.627 1.00 0.22 C ATOM 316 CD2 LEU A 20 -1.438 5.262 -5.740 1.00 11.40 C ATOM 0 H LEU A 20 -2.433 7.867 -7.431 1.00 32.25 H new ATOM 0 HA LEU A 20 0.043 7.412 -6.252 1.00 5.44 H new ATOM 0 HB2 LEU A 20 -1.635 6.285 -8.377 1.00 14.34 H new ATOM 0 HB3 LEU A 20 0.074 6.086 -8.713 1.00 14.34 H new ATOM 0 HG LEU A 20 -1.043 4.169 -7.527 1.00 22.50 H new ATOM 0 HD11 LEU A 20 0.832 3.796 -5.972 1.00 0.22 H new ATOM 0 HD12 LEU A 20 1.387 4.446 -7.533 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.283 5.512 -6.112 1.00 0.22 H new ATOM 0 HD21 LEU A 20 -1.398 4.382 -5.098 1.00 11.40 H new ATOM 0 HD22 LEU A 20 -1.037 6.121 -5.203 1.00 11.40 H new ATOM 0 HD23 LEU A 20 -2.473 5.460 -6.020 1.00 11.40 H new ATOM 328 N THR A 21 0.191 9.287 -8.886 1.00 24.34 N ATOM 329 CA THR A 21 1.072 10.095 -9.720 1.00 75.54 C ATOM 330 C THR A 21 1.850 11.103 -8.883 1.00 41.15 C ATOM 331 O THR A 21 2.895 11.600 -9.304 1.00 44.01 O ATOM 332 CB THR A 21 0.280 10.848 -10.806 1.00 64.34 C ATOM 333 OG1 THR A 21 -0.539 9.931 -11.540 1.00 61.23 O ATOM 334 CG2 THR A 21 1.222 11.569 -11.759 1.00 54.22 C ATOM 0 H THR A 21 -0.801 9.500 -8.990 1.00 24.34 H new ATOM 0 HA THR A 21 1.771 9.410 -10.199 1.00 75.54 H new ATOM 0 HB THR A 21 -0.353 11.588 -10.316 1.00 64.34 H new ATOM 0 HG1 THR A 21 -1.217 9.549 -10.944 1.00 61.23 H new ATOM 0 HG21 THR A 21 0.641 12.094 -12.517 1.00 54.22 H new ATOM 0 HG22 THR A 21 1.824 12.287 -11.202 1.00 54.22 H new ATOM 0 HG23 THR A 21 1.877 10.843 -12.241 1.00 54.22 H new ATOM 342 N THR A 22 1.335 11.402 -7.695 1.00 21.02 N ATOM 343 CA THR A 22 1.982 12.352 -6.799 1.00 30.14 C ATOM 344 C THR A 22 3.384 11.887 -6.423 1.00 63.45 C ATOM 345 O THR A 22 4.271 12.700 -6.167 1.00 31.01 O ATOM 346 CB THR A 22 1.161 12.559 -5.512 1.00 12.01 C ATOM 347 OG1 THR A 22 1.522 13.800 -4.895 1.00 34.10 O ATOM 348 CG2 THR A 22 1.389 11.416 -4.535 1.00 32.25 C ATOM 0 H THR A 22 0.471 11.000 -7.331 1.00 21.02 H new ATOM 0 HA THR A 22 2.048 13.298 -7.336 1.00 30.14 H new ATOM 0 HB THR A 22 0.105 12.581 -5.781 1.00 12.01 H new ATOM 0 HG1 THR A 22 0.995 13.925 -4.078 1.00 34.10 H new ATOM 0 HG21 THR A 22 0.799 11.584 -3.634 1.00 32.25 H new ATOM 0 HG22 THR A 22 1.086 10.476 -4.997 1.00 32.25 H new ATOM 0 HG23 THR A 22 2.446 11.367 -4.273 1.00 32.25 H new ATOM 356 N GLY A 23 3.579 10.571 -6.394 1.00 54.52 N ATOM 357 CA GLY A 23 4.876 10.021 -6.050 1.00 25.12 C ATOM 358 C GLY A 23 5.547 9.337 -7.225 1.00 54.31 C ATOM 359 O GLY A 23 6.774 9.317 -7.324 1.00 2.12 O ATOM 0 H GLY A 23 2.861 9.877 -6.603 1.00 54.52 H new ATOM 0 HA2 GLY A 23 5.520 10.820 -5.683 1.00 25.12 H new ATOM 0 HA3 GLY A 23 4.759 9.306 -5.236 1.00 25.12 H new ATOM 363 N LEU A 24 4.740 8.774 -8.118 1.00 43.22 N ATOM 364 CA LEU A 24 5.262 8.084 -9.293 1.00 5.33 C ATOM 365 C LEU A 24 5.155 8.964 -10.534 1.00 12.31 C ATOM 366 O LEU A 24 5.993 8.893 -11.432 1.00 50.24 O ATOM 367 CB LEU A 24 4.507 6.773 -9.516 1.00 41.11 C ATOM 368 CG LEU A 24 5.369 5.518 -9.656 1.00 74.42 C ATOM 369 CD1 LEU A 24 6.342 5.665 -10.815 1.00 70.34 C ATOM 370 CD2 LEU A 24 6.117 5.237 -8.361 1.00 41.12 C ATOM 0 H LEU A 24 3.722 8.782 -8.051 1.00 43.22 H new ATOM 0 HA LEU A 24 6.315 7.864 -9.117 1.00 5.33 H new ATOM 0 HB2 LEU A 24 3.820 6.626 -8.683 1.00 41.11 H new ATOM 0 HB3 LEU A 24 3.900 6.875 -10.416 1.00 41.11 H new ATOM 0 HG LEU A 24 4.714 4.672 -9.864 1.00 74.42 H new ATOM 0 HD11 LEU A 24 6.947 4.762 -10.899 1.00 70.34 H new ATOM 0 HD12 LEU A 24 5.786 5.816 -11.740 1.00 70.34 H new ATOM 0 HD13 LEU A 24 6.992 6.522 -10.638 1.00 70.34 H new ATOM 0 HD21 LEU A 24 6.725 4.340 -8.479 1.00 41.12 H new ATOM 0 HD22 LEU A 24 6.761 6.083 -8.122 1.00 41.12 H new ATOM 0 HD23 LEU A 24 5.401 5.086 -7.553 1.00 41.12 H new