USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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+ -140:sc= 0.00366 (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+ 180:sc= 0 (180deg=0) 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= 0.0159 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.219 0.254 -2.191 1.00 13.53 N ATOM 2 CA GLY A 1 1.831 -0.058 -0.913 1.00 11.25 C ATOM 3 C GLY A 1 3.249 0.467 -0.805 1.00 13.41 C ATOM 4 O GLY A 1 3.534 1.592 -1.218 1.00 60.21 O ATOM 0 H1 GLY A 1 0.225 0.522 -2.044 1.00 13.53 H new ATOM 0 H2 GLY A 1 1.728 1.044 -2.636 1.00 13.53 H new ATOM 0 H3 GLY A 1 1.265 -0.580 -2.811 1.00 13.53 H new ATOM 0 HA2 GLY A 1 1.227 0.367 -0.111 1.00 11.25 H new ATOM 0 HA3 GLY A 1 1.835 -1.139 -0.770 1.00 11.25 H new ATOM 8 N ILE A 2 4.139 -0.346 -0.247 1.00 73.54 N ATOM 9 CA ILE A 2 5.534 0.043 -0.086 1.00 50.34 C ATOM 10 C ILE A 2 6.179 0.349 -1.434 1.00 75.42 C ATOM 11 O ILE A 2 7.168 1.076 -1.511 1.00 30.44 O ATOM 12 CB ILE A 2 6.347 -1.056 0.622 1.00 65.12 C ATOM 13 CG1 ILE A 2 5.664 -1.466 1.928 1.00 55.13 C ATOM 14 CG2 ILE A 2 7.766 -0.576 0.889 1.00 64.35 C ATOM 15 CD1 ILE A 2 5.502 -0.326 2.909 1.00 63.11 C ATOM 0 H ILE A 2 3.919 -1.279 0.101 1.00 73.54 H new ATOM 0 HA ILE A 2 5.541 0.942 0.530 1.00 50.34 H new ATOM 0 HB ILE A 2 6.395 -1.928 -0.030 1.00 65.12 H new ATOM 0 HG12 ILE A 2 4.682 -1.881 1.700 1.00 55.13 H new ATOM 0 HG13 ILE A 2 6.244 -2.260 2.398 1.00 55.13 H new ATOM 0 HG21 ILE A 2 8.328 -1.364 1.390 1.00 64.35 H new ATOM 0 HG22 ILE A 2 8.250 -0.329 -0.056 1.00 64.35 H new ATOM 0 HG23 ILE A 2 7.737 0.309 1.524 1.00 64.35 H new ATOM 0 HD11 ILE A 2 5.011 -0.690 3.811 1.00 63.11 H new ATOM 0 HD12 ILE A 2 6.482 0.075 3.166 1.00 63.11 H new ATOM 0 HD13 ILE A 2 4.896 0.459 2.457 1.00 63.11 H new ATOM 27 N GLY A 3 5.609 -0.211 -2.497 1.00 73.41 N ATOM 28 CA GLY A 3 6.140 0.014 -3.829 1.00 31.03 C ATOM 29 C GLY A 3 6.210 1.486 -4.183 1.00 42.03 C ATOM 30 O GLY A 3 6.920 1.876 -5.111 1.00 11.13 O ATOM 0 H GLY A 3 4.789 -0.816 -2.459 1.00 73.41 H new ATOM 0 HA2 GLY A 3 7.137 -0.421 -3.898 1.00 31.03 H new ATOM 0 HA3 GLY A 3 5.516 -0.503 -4.558 1.00 31.03 H new ATOM 34 N LYS A 4 5.471 2.307 -3.445 1.00 20.21 N ATOM 35 CA LYS A 4 5.451 3.745 -3.685 1.00 62.25 C ATOM 36 C LYS A 4 6.658 4.421 -3.043 1.00 63.41 C ATOM 37 O LYS A 4 7.211 5.375 -3.590 1.00 31.24 O ATOM 38 CB LYS A 4 4.160 4.356 -3.138 1.00 14.40 C ATOM 39 CG LYS A 4 4.096 4.387 -1.621 1.00 23.43 C ATOM 40 CD LYS A 4 4.577 5.718 -1.069 1.00 4.21 C ATOM 41 CE LYS A 4 4.304 5.835 0.423 1.00 73.03 C ATOM 42 NZ LYS A 4 2.887 6.202 0.700 1.00 43.14 N ATOM 0 H LYS A 4 4.877 2.001 -2.674 1.00 20.21 H new ATOM 0 HA LYS A 4 5.495 3.909 -4.762 1.00 62.25 H new ATOM 0 HB2 LYS A 4 4.060 5.373 -3.518 1.00 14.40 H new ATOM 0 HB3 LYS A 4 3.310 3.788 -3.517 1.00 14.40 H new ATOM 0 HG2 LYS A 4 3.072 4.206 -1.296 1.00 23.43 H new ATOM 0 HG3 LYS A 4 4.707 3.581 -1.214 1.00 23.43 H new ATOM 0 HD2 LYS A 4 5.646 5.825 -1.254 1.00 4.21 H new ATOM 0 HD3 LYS A 4 4.080 6.532 -1.596 1.00 4.21 H new ATOM 0 HE2 LYS A 4 4.536 4.888 0.910 1.00 73.03 H new ATOM 0 HE3 LYS A 4 4.965 6.586 0.855 1.00 73.03 H new ATOM 0 HZ1 LYS A 4 2.741 6.272 1.727 1.00 43.14 H new ATOM 0 HZ2 LYS A 4 2.673 7.118 0.257 1.00 43.14 H new ATOM 0 HZ3 LYS A 4 2.257 5.473 0.310 1.00 43.14 H new ATOM 56 N ALA A 5 7.063 3.919 -1.881 1.00 60.40 N ATOM 57 CA ALA A 5 8.207 4.472 -1.167 1.00 32.13 C ATOM 58 C ALA A 5 9.518 3.942 -1.737 1.00 4.44 C ATOM 59 O ALA A 5 10.493 4.684 -1.871 1.00 21.43 O ATOM 60 CB ALA A 5 8.107 4.152 0.318 1.00 51.55 C ATOM 0 H ALA A 5 6.616 3.130 -1.414 1.00 60.40 H new ATOM 0 HA ALA A 5 8.196 5.554 -1.296 1.00 32.13 H new ATOM 0 HB1 ALA A 5 8.968 4.571 0.839 1.00 51.55 H new ATOM 0 HB2 ALA A 5 7.192 4.585 0.723 1.00 51.55 H new ATOM 0 HB3 ALA A 5 8.090 3.071 0.457 1.00 51.55 H new ATOM 66 N LEU A 6 9.537 2.657 -2.070 1.00 31.30 N ATOM 67 CA LEU A 6 10.730 2.027 -2.625 1.00 40.33 C ATOM 68 C LEU A 6 11.063 2.607 -3.996 1.00 64.13 C ATOM 69 O LEU A 6 12.233 2.773 -4.345 1.00 35.30 O ATOM 70 CB LEU A 6 10.529 0.515 -2.734 1.00 24.35 C ATOM 71 CG LEU A 6 11.702 -0.278 -3.313 1.00 34.24 C ATOM 72 CD1 LEU A 6 11.723 -1.690 -2.747 1.00 13.42 C ATOM 73 CD2 LEU A 6 11.624 -0.312 -4.832 1.00 51.20 C ATOM 0 H LEU A 6 8.739 2.030 -1.965 1.00 31.30 H new ATOM 0 HA LEU A 6 11.564 2.229 -1.952 1.00 40.33 H new ATOM 0 HB2 LEU A 6 10.308 0.125 -1.740 1.00 24.35 H new ATOM 0 HB3 LEU A 6 9.650 0.329 -3.352 1.00 24.35 H new ATOM 0 HG LEU A 6 12.629 0.220 -3.027 1.00 34.24 H new ATOM 0 HD11 LEU A 6 12.564 -2.239 -3.170 1.00 13.42 H new ATOM 0 HD12 LEU A 6 11.827 -1.646 -1.663 1.00 13.42 H new ATOM 0 HD13 LEU A 6 10.793 -2.198 -3.002 1.00 13.42 H new ATOM 0 HD21 LEU A 6 12.466 -0.880 -5.227 1.00 51.20 H new ATOM 0 HD22 LEU A 6 10.691 -0.786 -5.138 1.00 51.20 H new ATOM 0 HD23 LEU A 6 11.659 0.706 -5.221 1.00 51.20 H new ATOM 85 N LYS A 7 10.028 2.916 -4.770 1.00 62.50 N ATOM 86 CA LYS A 7 10.209 3.480 -6.102 1.00 5.30 C ATOM 87 C LYS A 7 10.842 4.866 -6.024 1.00 14.32 C ATOM 88 O LYS A 7 11.705 5.213 -6.830 1.00 63.31 O ATOM 89 CB LYS A 7 8.866 3.561 -6.831 1.00 45.12 C ATOM 90 CG LYS A 7 8.979 4.068 -8.259 1.00 31.24 C ATOM 91 CD LYS A 7 8.909 2.929 -9.262 1.00 33.21 C ATOM 92 CE LYS A 7 10.150 2.052 -9.197 1.00 35.51 C ATOM 93 NZ LYS A 7 10.252 1.148 -10.376 1.00 21.41 N ATOM 0 H LYS A 7 9.054 2.785 -4.497 1.00 62.50 H new ATOM 0 HA LYS A 7 10.878 2.825 -6.659 1.00 5.30 H new ATOM 0 HB2 LYS A 7 8.407 2.572 -6.840 1.00 45.12 H new ATOM 0 HB3 LYS A 7 8.198 4.217 -6.273 1.00 45.12 H new ATOM 0 HG2 LYS A 7 8.177 4.779 -8.458 1.00 31.24 H new ATOM 0 HG3 LYS A 7 9.919 4.605 -8.382 1.00 31.24 H new ATOM 0 HD2 LYS A 7 8.024 2.324 -9.066 1.00 33.21 H new ATOM 0 HD3 LYS A 7 8.801 3.335 -10.268 1.00 33.21 H new ATOM 0 HE2 LYS A 7 11.038 2.682 -9.145 1.00 35.51 H new ATOM 0 HE3 LYS A 7 10.127 1.457 -8.284 1.00 35.51 H new ATOM 0 HZ1 LYS A 7 11.111 0.567 -10.295 1.00 21.41 H new ATOM 0 HZ2 LYS A 7 9.417 0.529 -10.412 1.00 21.41 H new ATOM 0 HZ3 LYS A 7 10.300 1.716 -11.246 1.00 21.41 H new ATOM 107 N LYS A 8 10.407 5.656 -5.047 1.00 60.43 N ATOM 108 CA LYS A 8 10.932 7.003 -4.861 1.00 52.22 C ATOM 109 C LYS A 8 12.269 6.970 -4.128 1.00 62.24 C ATOM 110 O LYS A 8 13.096 7.867 -4.286 1.00 2.42 O ATOM 111 CB LYS A 8 9.932 7.859 -4.080 1.00 73.25 C ATOM 112 CG LYS A 8 9.584 7.293 -2.714 1.00 55.44 C ATOM 113 CD LYS A 8 8.559 8.157 -1.998 1.00 1.10 C ATOM 114 CE LYS A 8 9.080 8.640 -0.653 1.00 42.21 C ATOM 115 NZ LYS A 8 9.762 9.959 -0.764 1.00 1.41 N ATOM 0 H LYS A 8 9.692 5.386 -4.372 1.00 60.43 H new ATOM 0 HA LYS A 8 11.088 7.444 -5.846 1.00 52.22 H new ATOM 0 HB2 LYS A 8 10.344 8.861 -3.955 1.00 73.25 H new ATOM 0 HB3 LYS A 8 9.018 7.961 -4.666 1.00 73.25 H new ATOM 0 HG2 LYS A 8 9.194 6.282 -2.827 1.00 55.44 H new ATOM 0 HG3 LYS A 8 10.487 7.220 -2.108 1.00 55.44 H new ATOM 0 HD2 LYS A 8 8.306 9.015 -2.621 1.00 1.10 H new ATOM 0 HD3 LYS A 8 7.641 7.588 -1.851 1.00 1.10 H new ATOM 0 HE2 LYS A 8 8.251 8.718 0.051 1.00 42.21 H new ATOM 0 HE3 LYS A 8 9.775 7.905 -0.247 1.00 42.21 H new ATOM 0 HZ1 LYS A 8 10.103 10.254 0.173 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 10.568 9.879 -1.416 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 9.092 10.667 -1.127 1.00 1.41 H new ATOM 129 N ALA A 9 12.475 5.929 -3.329 1.00 31.53 N ATOM 130 CA ALA A 9 13.713 5.777 -2.575 1.00 2.01 C ATOM 131 C ALA A 9 14.918 5.707 -3.507 1.00 1.31 C ATOM 132 O ALA A 9 16.051 5.958 -3.095 1.00 13.44 O ATOM 133 CB ALA A 9 13.649 4.535 -1.698 1.00 51.04 C ATOM 0 H ALA A 9 11.800 5.178 -3.187 1.00 31.53 H new ATOM 0 HA ALA A 9 13.830 6.653 -1.937 1.00 2.01 H new ATOM 0 HB1 ALA A 9 14.580 4.435 -1.141 1.00 51.04 H new ATOM 0 HB2 ALA A 9 12.817 4.625 -1.000 1.00 51.04 H new ATOM 0 HB3 ALA A 9 13.504 3.655 -2.324 1.00 51.04 H new ATOM 139 N LYS A 10 14.667 5.364 -4.766 1.00 24.02 N ATOM 140 CA LYS A 10 15.731 5.261 -5.758 1.00 1.33 C ATOM 141 C LYS A 10 16.576 6.531 -5.783 1.00 22.13 C ATOM 142 O LYS A 10 17.781 6.483 -6.033 1.00 32.32 O ATOM 143 CB LYS A 10 15.139 5.002 -7.145 1.00 45.52 C ATOM 144 CG LYS A 10 14.492 6.227 -7.769 1.00 22.05 C ATOM 145 CD LYS A 10 13.592 5.850 -8.933 1.00 44.05 C ATOM 146 CE LYS A 10 14.397 5.594 -10.199 1.00 13.31 C ATOM 147 NZ LYS A 10 13.524 5.504 -11.402 1.00 51.11 N ATOM 0 H LYS A 10 13.735 5.153 -5.124 1.00 24.02 H new ATOM 0 HA LYS A 10 16.373 4.424 -5.481 1.00 1.33 H new ATOM 0 HB2 LYS A 10 15.927 4.642 -7.806 1.00 45.52 H new ATOM 0 HB3 LYS A 10 14.397 4.207 -7.071 1.00 45.52 H new ATOM 0 HG2 LYS A 10 13.910 6.756 -7.015 1.00 22.05 H new ATOM 0 HG3 LYS A 10 15.266 6.913 -8.114 1.00 22.05 H new ATOM 0 HD2 LYS A 10 13.019 4.958 -8.678 1.00 44.05 H new ATOM 0 HD3 LYS A 10 12.873 6.650 -9.113 1.00 44.05 H new ATOM 0 HE2 LYS A 10 15.123 6.395 -10.336 1.00 13.31 H new ATOM 0 HE3 LYS A 10 14.961 4.668 -10.090 1.00 13.31 H new ATOM 0 HZ1 LYS A 10 14.110 5.329 -12.244 1.00 51.11 H new ATOM 0 HZ2 LYS A 10 12.848 4.723 -11.282 1.00 51.11 H new ATOM 0 HZ3 LYS A 10 13.004 6.397 -11.521 1.00 51.11 H new ATOM 161 N LYS A 11 15.938 7.666 -5.520 1.00 52.34 N ATOM 162 CA LYS A 11 16.631 8.949 -5.510 1.00 15.33 C ATOM 163 C LYS A 11 17.241 9.227 -4.140 1.00 20.43 C ATOM 164 O LYS A 11 18.227 9.953 -4.024 1.00 62.03 O ATOM 165 CB LYS A 11 15.666 10.076 -5.888 1.00 23.03 C ATOM 166 CG LYS A 11 16.260 11.465 -5.725 1.00 32.40 C ATOM 167 CD LYS A 11 15.232 12.547 -6.008 1.00 53.12 C ATOM 168 CE LYS A 11 14.098 12.518 -4.995 1.00 73.51 C ATOM 169 NZ LYS A 11 14.003 13.792 -4.231 1.00 41.20 N ATOM 0 H LYS A 11 14.941 7.724 -5.311 1.00 52.34 H new ATOM 0 HA LYS A 11 17.435 8.905 -6.245 1.00 15.33 H new ATOM 0 HB2 LYS A 11 15.353 9.943 -6.924 1.00 23.03 H new ATOM 0 HB3 LYS A 11 14.770 9.998 -5.272 1.00 23.03 H new ATOM 0 HG2 LYS A 11 16.643 11.581 -4.711 1.00 32.40 H new ATOM 0 HG3 LYS A 11 17.107 11.581 -6.401 1.00 32.40 H new ATOM 0 HD2 LYS A 11 15.715 13.524 -5.987 1.00 53.12 H new ATOM 0 HD3 LYS A 11 14.828 12.413 -7.012 1.00 53.12 H new ATOM 0 HE2 LYS A 11 13.156 12.333 -5.510 1.00 73.51 H new ATOM 0 HE3 LYS A 11 14.251 11.690 -4.303 1.00 73.51 H new ATOM 0 HZ1 LYS A 11 13.218 13.732 -3.551 1.00 41.20 H new ATOM 0 HZ2 LYS A 11 14.893 13.957 -3.719 1.00 41.20 H new ATOM 0 HZ3 LYS A 11 13.832 14.579 -4.889 1.00 41.20 H new ATOM 183 N GLY A 12 16.648 8.642 -3.103 1.00 63.40 N ATOM 184 CA GLY A 12 17.149 8.837 -1.755 1.00 12.30 C ATOM 185 C GLY A 12 18.200 7.814 -1.373 1.00 11.24 C ATOM 186 O GLY A 12 18.625 7.753 -0.219 1.00 2.34 O ATOM 0 H GLY A 12 15.830 8.037 -3.173 1.00 63.40 H new ATOM 0 HA2 GLY A 12 17.573 9.838 -1.669 1.00 12.30 H new ATOM 0 HA3 GLY A 12 16.319 8.781 -1.051 1.00 12.30 H new ATOM 190 N ILE A 13 18.618 7.008 -2.342 1.00 65.30 N ATOM 191 CA ILE A 13 19.626 5.982 -2.100 1.00 54.12 C ATOM 192 C ILE A 13 20.871 6.577 -1.451 1.00 34.54 C ATOM 193 O ILE A 13 21.441 5.994 -0.529 1.00 41.13 O ATOM 194 CB ILE A 13 20.031 5.272 -3.406 1.00 14.15 C ATOM 195 CG1 ILE A 13 21.156 4.270 -3.139 1.00 2.52 C ATOM 196 CG2 ILE A 13 20.458 6.291 -4.452 1.00 75.50 C ATOM 197 CD1 ILE A 13 22.535 4.819 -3.432 1.00 1.14 C ATOM 0 H ILE A 13 18.275 7.045 -3.302 1.00 65.30 H new ATOM 0 HA ILE A 13 19.179 5.254 -1.423 1.00 54.12 H new ATOM 0 HB ILE A 13 19.168 4.727 -3.789 1.00 14.15 H new ATOM 0 HG12 ILE A 13 21.113 3.956 -2.096 1.00 2.52 H new ATOM 0 HG13 ILE A 13 20.991 3.380 -3.747 1.00 2.52 H new ATOM 0 HG21 ILE A 13 20.741 5.774 -5.369 1.00 75.50 H new ATOM 0 HG22 ILE A 13 19.630 6.969 -4.659 1.00 75.50 H new ATOM 0 HG23 ILE A 13 21.309 6.861 -4.079 1.00 75.50 H new ATOM 0 HD11 ILE A 13 23.283 4.055 -3.220 1.00 1.14 H new ATOM 0 HD12 ILE A 13 22.597 5.107 -4.482 1.00 1.14 H new ATOM 0 HD13 ILE A 13 22.720 5.691 -2.805 1.00 1.14 H new ATOM 209 N GLY A 14 21.286 7.742 -1.937 1.00 1.32 N ATOM 210 CA GLY A 14 22.460 8.398 -1.391 1.00 20.24 C ATOM 211 C GLY A 14 22.360 8.613 0.106 1.00 12.54 C ATOM 212 O GLY A 14 23.372 8.791 0.784 1.00 73.12 O ATOM 0 H GLY A 14 20.830 8.244 -2.699 1.00 1.32 H new ATOM 0 HA2 GLY A 14 23.343 7.798 -1.611 1.00 20.24 H new ATOM 0 HA3 GLY A 14 22.598 9.360 -1.885 1.00 20.24 H new ATOM 216 N ALA A 15 21.136 8.600 0.624 1.00 52.11 N ATOM 217 CA ALA A 15 20.907 8.795 2.050 1.00 2.52 C ATOM 218 C ALA A 15 21.150 7.506 2.827 1.00 75.43 C ATOM 219 O ALA A 15 21.398 7.532 4.032 1.00 14.13 O ATOM 220 CB ALA A 15 19.494 9.303 2.294 1.00 74.34 C ATOM 0 H ALA A 15 20.287 8.456 0.077 1.00 52.11 H new ATOM 0 HA ALA A 15 21.616 9.542 2.407 1.00 2.52 H new ATOM 0 HB1 ALA A 15 19.338 9.444 3.363 1.00 74.34 H new ATOM 0 HB2 ALA A 15 19.355 10.253 1.779 1.00 74.34 H new ATOM 0 HB3 ALA A 15 18.776 8.576 1.915 1.00 74.34 H new ATOM 226 N VAL A 16 21.075 6.377 2.128 1.00 24.04 N ATOM 227 CA VAL A 16 21.287 5.076 2.753 1.00 41.55 C ATOM 228 C VAL A 16 22.735 4.911 3.201 1.00 13.43 C ATOM 229 O VAL A 16 23.038 4.087 4.065 1.00 44.21 O ATOM 230 CB VAL A 16 20.924 3.928 1.793 1.00 65.42 C ATOM 231 CG1 VAL A 16 20.997 2.589 2.511 1.00 60.31 C ATOM 232 CG2 VAL A 16 19.542 4.148 1.197 1.00 43.02 C ATOM 0 H VAL A 16 20.869 6.337 1.130 1.00 24.04 H new ATOM 0 HA VAL A 16 20.633 5.032 3.624 1.00 41.55 H new ATOM 0 HB VAL A 16 21.648 3.917 0.978 1.00 65.42 H new ATOM 0 HG11 VAL A 16 20.737 1.789 1.817 1.00 60.31 H new ATOM 0 HG12 VAL A 16 22.009 2.431 2.884 1.00 60.31 H new ATOM 0 HG13 VAL A 16 20.297 2.586 3.347 1.00 60.31 H new ATOM 0 HG21 VAL A 16 19.302 3.327 0.521 1.00 43.02 H new ATOM 0 HG22 VAL A 16 18.803 4.187 1.997 1.00 43.02 H new ATOM 0 HG23 VAL A 16 19.529 5.088 0.645 1.00 43.02 H new ATOM 242 N LEU A 17 23.625 5.700 2.610 1.00 10.42 N ATOM 243 CA LEU A 17 25.043 5.643 2.949 1.00 33.23 C ATOM 244 C LEU A 17 25.466 6.882 3.731 1.00 23.04 C ATOM 245 O LEU A 17 26.495 6.881 4.409 1.00 75.14 O ATOM 246 CB LEU A 17 25.886 5.514 1.680 1.00 41.14 C ATOM 247 CG LEU A 17 27.032 4.504 1.735 1.00 63.51 C ATOM 248 CD1 LEU A 17 27.996 4.850 2.859 1.00 42.52 C ATOM 249 CD2 LEU A 17 26.491 3.092 1.911 1.00 40.24 C ATOM 0 H LEU A 17 23.390 6.387 1.894 1.00 10.42 H new ATOM 0 HA LEU A 17 25.206 4.767 3.577 1.00 33.23 H new ATOM 0 HB2 LEU A 17 25.227 5.241 0.856 1.00 41.14 H new ATOM 0 HB3 LEU A 17 26.302 6.493 1.443 1.00 41.14 H new ATOM 0 HG LEU A 17 27.575 4.549 0.791 1.00 63.51 H new ATOM 0 HD11 LEU A 17 28.805 4.120 2.882 1.00 42.52 H new ATOM 0 HD12 LEU A 17 28.409 5.844 2.691 1.00 42.52 H new ATOM 0 HD13 LEU A 17 27.466 4.834 3.811 1.00 42.52 H new ATOM 0 HD21 LEU A 17 27.321 2.386 1.948 1.00 40.24 H new ATOM 0 HD22 LEU A 17 25.923 3.033 2.839 1.00 40.24 H new ATOM 0 HD23 LEU A 17 25.841 2.844 1.072 1.00 40.24 H new ATOM 261 N LYS A 18 24.666 7.938 3.635 1.00 12.12 N ATOM 262 CA LYS A 18 24.954 9.184 4.336 1.00 65.21 C ATOM 263 C LYS A 18 24.746 9.024 5.838 1.00 32.14 C ATOM 264 O LYS A 18 25.501 9.572 6.642 1.00 72.41 O ATOM 265 CB LYS A 18 24.065 10.310 3.804 1.00 44.11 C ATOM 266 CG LYS A 18 24.053 11.545 4.688 1.00 21.24 C ATOM 267 CD LYS A 18 23.622 12.780 3.916 1.00 51.03 C ATOM 268 CE LYS A 18 22.216 12.625 3.357 1.00 15.44 C ATOM 269 NZ LYS A 18 21.288 13.657 3.898 1.00 35.25 N ATOM 0 H LYS A 18 23.812 7.956 3.078 1.00 12.12 H new ATOM 0 HA LYS A 18 25.999 9.439 4.157 1.00 65.21 H new ATOM 0 HB2 LYS A 18 24.406 10.590 2.807 1.00 44.11 H new ATOM 0 HB3 LYS A 18 23.046 9.938 3.700 1.00 44.11 H new ATOM 0 HG2 LYS A 18 23.377 11.386 5.528 1.00 21.24 H new ATOM 0 HG3 LYS A 18 25.047 11.704 5.105 1.00 21.24 H new ATOM 0 HD2 LYS A 18 23.661 13.651 4.570 1.00 51.03 H new ATOM 0 HD3 LYS A 18 24.321 12.963 3.100 1.00 51.03 H new ATOM 0 HE2 LYS A 18 22.247 12.698 2.270 1.00 15.44 H new ATOM 0 HE3 LYS A 18 21.836 11.632 3.599 1.00 15.44 H new ATOM 0 HZ1 LYS A 18 20.340 13.518 3.493 1.00 35.25 H new ATOM 0 HZ2 LYS A 18 21.239 13.571 4.933 1.00 35.25 H new ATOM 0 HZ3 LYS A 18 21.637 14.604 3.646 1.00 35.25 H new ATOM 283 N VAL A 19 23.717 8.269 6.212 1.00 65.35 N ATOM 284 CA VAL A 19 23.411 8.034 7.618 1.00 44.53 C ATOM 285 C VAL A 19 24.071 6.754 8.118 1.00 52.22 C ATOM 286 O VAL A 19 24.435 6.647 9.290 1.00 40.04 O ATOM 287 CB VAL A 19 21.892 7.942 7.854 1.00 41.44 C ATOM 288 CG1 VAL A 19 21.250 9.317 7.744 1.00 3.12 C ATOM 289 CG2 VAL A 19 21.259 6.969 6.871 1.00 53.55 C ATOM 0 H VAL A 19 23.081 7.810 5.560 1.00 65.35 H new ATOM 0 HA VAL A 19 23.807 8.884 8.174 1.00 44.53 H new ATOM 0 HB VAL A 19 21.720 7.567 8.863 1.00 41.44 H new ATOM 0 HG11 VAL A 19 20.177 9.232 7.914 1.00 3.12 H new ATOM 0 HG12 VAL A 19 21.684 9.982 8.491 1.00 3.12 H new ATOM 0 HG13 VAL A 19 21.429 9.723 6.749 1.00 3.12 H new ATOM 0 HG21 VAL A 19 20.185 6.916 7.052 1.00 53.55 H new ATOM 0 HG22 VAL A 19 21.439 7.312 5.852 1.00 53.55 H new ATOM 0 HG23 VAL A 19 21.698 5.980 7.004 1.00 53.55 H new ATOM 299 N LEU A 20 24.222 5.785 7.222 1.00 22.33 N ATOM 300 CA LEU A 20 24.839 4.510 7.572 1.00 61.31 C ATOM 301 C LEU A 20 26.199 4.725 8.229 1.00 35.35 C ATOM 302 O LEU A 20 26.682 3.872 8.975 1.00 10.33 O ATOM 303 CB LEU A 20 24.995 3.637 6.325 1.00 1.32 C ATOM 304 CG LEU A 20 24.048 2.441 6.220 1.00 50.50 C ATOM 305 CD1 LEU A 20 24.326 1.650 4.952 1.00 64.04 C ATOM 306 CD2 LEU A 20 24.177 1.550 7.446 1.00 34.33 C ATOM 0 H LEU A 20 23.926 5.857 6.249 1.00 22.33 H new ATOM 0 HA LEU A 20 24.188 4.003 8.284 1.00 61.31 H new ATOM 0 HB2 LEU A 20 24.853 4.266 5.446 1.00 1.32 H new ATOM 0 HB3 LEU A 20 26.020 3.268 6.291 1.00 1.32 H new ATOM 0 HG LEU A 20 23.025 2.815 6.173 1.00 50.50 H new ATOM 0 HD11 LEU A 20 23.643 0.803 4.894 1.00 64.04 H new ATOM 0 HD12 LEU A 20 24.182 2.292 4.083 1.00 64.04 H new ATOM 0 HD13 LEU A 20 25.354 1.287 4.968 1.00 64.04 H new ATOM 0 HD21 LEU A 20 23.496 0.704 7.354 1.00 34.33 H new ATOM 0 HD22 LEU A 20 25.201 1.185 7.524 1.00 34.33 H new ATOM 0 HD23 LEU A 20 23.927 2.122 8.339 1.00 34.33 H new ATOM 318 N THR A 21 26.811 5.871 7.950 1.00 51.22 N ATOM 319 CA THR A 21 28.114 6.199 8.514 1.00 12.33 C ATOM 320 C THR A 21 28.029 6.380 10.026 1.00 75.34 C ATOM 321 O THR A 21 29.004 6.158 10.744 1.00 33.03 O ATOM 322 CB THR A 21 28.691 7.483 7.887 1.00 32.53 C ATOM 323 OG1 THR A 21 28.368 7.534 6.493 1.00 4.20 O ATOM 324 CG2 THR A 21 30.200 7.541 8.066 1.00 23.05 C ATOM 0 H THR A 21 26.425 6.588 7.336 1.00 51.22 H new ATOM 0 HA THR A 21 28.776 5.363 8.287 1.00 12.33 H new ATOM 0 HB THR A 21 28.248 8.340 8.394 1.00 32.53 H new ATOM 0 HG1 THR A 21 28.736 8.353 6.102 1.00 4.20 H new ATOM 0 HG21 THR A 21 30.585 8.456 7.616 1.00 23.05 H new ATOM 0 HG22 THR A 21 30.441 7.531 9.129 1.00 23.05 H new ATOM 0 HG23 THR A 21 30.657 6.678 7.582 1.00 23.05 H new ATOM 332 N THR A 22 26.855 6.783 10.504 1.00 44.14 N ATOM 333 CA THR A 22 26.643 6.994 11.930 1.00 71.30 C ATOM 334 C THR A 22 27.058 5.767 12.735 1.00 42.53 C ATOM 335 O THR A 22 27.524 5.885 13.867 1.00 23.32 O ATOM 336 CB THR A 22 25.169 7.320 12.236 1.00 31.33 C ATOM 337 OG1 THR A 22 25.052 7.871 13.553 1.00 64.32 O ATOM 338 CG2 THR A 22 24.304 6.073 12.124 1.00 25.15 C ATOM 0 H THR A 22 26.037 6.970 9.924 1.00 44.14 H new ATOM 0 HA THR A 22 27.263 7.842 12.220 1.00 71.30 H new ATOM 0 HB THR A 22 24.822 8.050 11.505 1.00 31.33 H new ATOM 0 HG1 THR A 22 24.112 8.077 13.739 1.00 64.32 H new ATOM 0 HG21 THR A 22 23.267 6.328 12.344 1.00 25.15 H new ATOM 0 HG22 THR A 22 24.372 5.673 11.112 1.00 25.15 H new ATOM 0 HG23 THR A 22 24.652 5.324 12.835 1.00 25.15 H new ATOM 346 N GLY A 23 26.886 4.590 12.142 1.00 64.14 N ATOM 347 CA GLY A 23 27.249 3.358 12.818 1.00 2.54 C ATOM 348 C GLY A 23 28.464 2.694 12.202 1.00 41.22 C ATOM 349 O GLY A 23 29.068 1.805 12.804 1.00 53.11 O ATOM 0 H GLY A 23 26.502 4.467 11.205 1.00 64.14 H new ATOM 0 HA2 GLY A 23 27.448 3.569 13.869 1.00 2.54 H new ATOM 0 HA3 GLY A 23 26.406 2.668 12.786 1.00 2.54 H new ATOM 353 N LEU A 24 28.824 3.124 10.997 1.00 12.14 N ATOM 354 CA LEU A 24 29.975 2.564 10.297 1.00 35.22 C ATOM 355 C LEU A 24 31.131 3.558 10.269 1.00 63.44 C ATOM 356 O LEU A 24 31.331 4.321 11.214 1.00 60.44 O ATOM 357 CB LEU A 24 29.587 2.173 8.870 1.00 42.32 C ATOM 358 CG LEU A 24 30.173 0.860 8.351 1.00 62.31 C ATOM 359 CD1 LEU A 24 29.486 -0.327 9.007 1.00 34.51 C ATOM 360 CD2 LEU A 24 30.047 0.781 6.836 1.00 3.04 C ATOM 0 H LEU A 24 28.335 3.858 10.485 1.00 12.14 H new ATOM 0 HA LEU A 24 30.300 1.673 10.835 1.00 35.22 H new ATOM 0 HB2 LEU A 24 28.500 2.109 8.815 1.00 42.32 H new ATOM 0 HB3 LEU A 24 29.894 2.975 8.199 1.00 42.32 H new ATOM 0 HG LEU A 24 31.231 0.830 8.610 1.00 62.31 H new ATOM 0 HD11 LEU A 24 29.916 -1.253 8.625 1.00 34.51 H new ATOM 0 HD12 LEU A 24 29.628 -0.279 10.087 1.00 34.51 H new ATOM 0 HD13 LEU A 24 28.420 -0.302 8.780 1.00 34.51 H new ATOM 0 HD21 LEU A 24 30.469 -0.160 6.484 1.00 3.04 H new ATOM 0 HD22 LEU A 24 28.995 0.834 6.555 1.00 3.04 H new ATOM 0 HD23 LEU A 24 30.586 1.613 6.382 1.00 3.04 H new TER 372 LEU A 24