USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 200 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 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=-0.000479 USER MOD Single : A 22 THR OG1 : rot 85:sc= 0.981 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 2.678 -0.514 -2.632 1.00 1.32 N ATOM 9 CA ILE A 2 3.720 0.073 -1.798 1.00 33.11 C ATOM 10 C ILE A 2 5.034 0.192 -2.562 1.00 52.12 C ATOM 11 O ILE A 2 5.884 1.017 -2.231 1.00 23.12 O ATOM 12 CB ILE A 2 3.954 -0.758 -0.522 1.00 42.24 C ATOM 13 CG1 ILE A 2 2.631 -0.999 0.206 1.00 15.42 C ATOM 14 CG2 ILE A 2 4.948 -0.056 0.391 1.00 21.33 C ATOM 15 CD1 ILE A 2 2.257 -2.461 0.314 1.00 5.52 C ATOM 0 HA ILE A 2 3.376 1.068 -1.516 1.00 33.11 H new ATOM 0 HB ILE A 2 4.371 -1.724 -0.806 1.00 42.24 H new ATOM 0 HG12 ILE A 2 2.694 -0.574 1.208 1.00 15.42 H new ATOM 0 HG13 ILE A 2 1.836 -0.467 -0.317 1.00 15.42 H new ATOM 0 HG21 ILE A 2 5.103 -0.655 1.288 1.00 21.33 H new ATOM 0 HG22 ILE A 2 5.897 0.068 -0.131 1.00 21.33 H new ATOM 0 HG23 ILE A 2 4.557 0.922 0.671 1.00 21.33 H new ATOM 0 HD11 ILE A 2 1.308 -2.556 0.842 1.00 5.52 H new ATOM 0 HD12 ILE A 2 2.161 -2.887 -0.685 1.00 5.52 H new ATOM 0 HD13 ILE A 2 3.032 -2.995 0.863 1.00 5.52 H new ATOM 27 N GLY A 3 5.192 -0.637 -3.590 1.00 21.25 N ATOM 28 CA GLY A 3 6.404 -0.608 -4.387 1.00 4.33 C ATOM 29 C GLY A 3 6.680 0.763 -4.973 1.00 32.14 C ATOM 30 O GLY A 3 7.802 1.057 -5.384 1.00 64.32 O ATOM 0 H GLY A 3 4.502 -1.328 -3.885 1.00 21.25 H new ATOM 0 HA2 GLY A 3 7.249 -0.912 -3.769 1.00 4.33 H new ATOM 0 HA3 GLY A 3 6.321 -1.335 -5.195 1.00 4.33 H new ATOM 34 N LYS A 4 5.653 1.605 -5.012 1.00 74.25 N ATOM 35 CA LYS A 4 5.788 2.952 -5.553 1.00 13.43 C ATOM 36 C LYS A 4 6.375 3.900 -4.511 1.00 71.33 C ATOM 37 O LYS A 4 7.142 4.803 -4.843 1.00 11.02 O ATOM 38 CB LYS A 4 4.428 3.474 -6.023 1.00 42.12 C ATOM 39 CG LYS A 4 3.479 3.811 -4.886 1.00 44.41 C ATOM 40 CD LYS A 4 3.563 5.281 -4.507 1.00 72.45 C ATOM 41 CE LYS A 4 2.413 5.688 -3.599 1.00 2.12 C ATOM 42 NZ LYS A 4 2.617 7.045 -3.021 1.00 41.52 N ATOM 0 H LYS A 4 4.717 1.378 -4.675 1.00 74.25 H new ATOM 0 HA LYS A 4 6.468 2.908 -6.404 1.00 13.43 H new ATOM 0 HB2 LYS A 4 4.581 4.364 -6.633 1.00 42.12 H new ATOM 0 HB3 LYS A 4 3.962 2.725 -6.664 1.00 42.12 H new ATOM 0 HG2 LYS A 4 2.458 3.568 -5.179 1.00 44.41 H new ATOM 0 HG3 LYS A 4 3.717 3.196 -4.018 1.00 44.41 H new ATOM 0 HD2 LYS A 4 4.511 5.475 -4.005 1.00 72.45 H new ATOM 0 HD3 LYS A 4 3.549 5.892 -5.410 1.00 72.45 H new ATOM 0 HE2 LYS A 4 1.481 5.670 -4.163 1.00 2.12 H new ATOM 0 HE3 LYS A 4 2.312 4.961 -2.793 1.00 2.12 H new ATOM 0 HZ1 LYS A 4 1.812 7.286 -2.408 1.00 41.52 H new ATOM 0 HZ2 LYS A 4 3.494 7.056 -2.461 1.00 41.52 H new ATOM 0 HZ3 LYS A 4 2.688 7.742 -3.789 1.00 41.52 H new ATOM 56 N ALA A 5 6.010 3.686 -3.251 1.00 64.12 N ATOM 57 CA ALA A 5 6.504 4.519 -2.161 1.00 61.45 C ATOM 58 C ALA A 5 7.906 4.093 -1.737 1.00 54.20 C ATOM 59 O ALA A 5 8.761 4.933 -1.451 1.00 75.32 O ATOM 60 CB ALA A 5 5.551 4.458 -0.977 1.00 73.23 C ATOM 0 H ALA A 5 5.374 2.943 -2.960 1.00 64.12 H new ATOM 0 HA ALA A 5 6.557 5.548 -2.518 1.00 61.45 H new ATOM 0 HB1 ALA A 5 5.932 5.084 -0.171 1.00 73.23 H new ATOM 0 HB2 ALA A 5 4.568 4.817 -1.282 1.00 73.23 H new ATOM 0 HB3 ALA A 5 5.469 3.428 -0.629 1.00 73.23 H new ATOM 66 N LEU A 6 8.135 2.785 -1.697 1.00 41.41 N ATOM 67 CA LEU A 6 9.434 2.248 -1.307 1.00 11.14 C ATOM 68 C LEU A 6 10.479 2.511 -2.386 1.00 0.41 C ATOM 69 O LEU A 6 11.680 2.509 -2.116 1.00 43.13 O ATOM 70 CB LEU A 6 9.327 0.746 -1.040 1.00 30.42 C ATOM 71 CG LEU A 6 10.153 0.211 0.130 1.00 4.24 C ATOM 72 CD1 LEU A 6 11.639 0.402 -0.134 1.00 12.01 C ATOM 73 CD2 LEU A 6 9.748 0.897 1.427 1.00 41.32 C ATOM 0 H LEU A 6 7.439 2.077 -1.930 1.00 41.41 H new ATOM 0 HA LEU A 6 9.748 2.752 -0.393 1.00 11.14 H new ATOM 0 HB2 LEU A 6 8.280 0.503 -0.860 1.00 30.42 H new ATOM 0 HB3 LEU A 6 9.627 0.215 -1.943 1.00 30.42 H new ATOM 0 HG LEU A 6 9.957 -0.856 0.230 1.00 4.24 H new ATOM 0 HD11 LEU A 6 12.211 0.015 0.709 1.00 12.01 H new ATOM 0 HD12 LEU A 6 11.920 -0.136 -1.040 1.00 12.01 H new ATOM 0 HD13 LEU A 6 11.852 1.463 -0.261 1.00 12.01 H new ATOM 0 HD21 LEU A 6 10.346 0.504 2.249 1.00 41.32 H new ATOM 0 HD22 LEU A 6 9.915 1.971 1.338 1.00 41.32 H new ATOM 0 HD23 LEU A 6 8.693 0.709 1.624 1.00 41.32 H new ATOM 85 N LYS A 7 10.014 2.740 -3.609 1.00 52.33 N ATOM 86 CA LYS A 7 10.907 3.009 -4.730 1.00 52.31 C ATOM 87 C LYS A 7 11.371 4.462 -4.719 1.00 51.34 C ATOM 88 O LYS A 7 12.464 4.779 -5.189 1.00 2.35 O ATOM 89 CB LYS A 7 10.206 2.696 -6.054 1.00 13.41 C ATOM 90 CG LYS A 7 10.444 1.280 -6.549 1.00 4.42 C ATOM 91 CD LYS A 7 9.800 1.048 -7.905 1.00 31.40 C ATOM 92 CE LYS A 7 8.792 -0.090 -7.855 1.00 70.41 C ATOM 93 NZ LYS A 7 8.787 -0.883 -9.116 1.00 2.20 N ATOM 0 H LYS A 7 9.023 2.745 -3.850 1.00 52.33 H new ATOM 0 HA LYS A 7 11.781 2.366 -4.628 1.00 52.31 H new ATOM 0 HB2 LYS A 7 9.134 2.855 -5.934 1.00 13.41 H new ATOM 0 HB3 LYS A 7 10.550 3.399 -6.812 1.00 13.41 H new ATOM 0 HG2 LYS A 7 11.516 1.093 -6.617 1.00 4.42 H new ATOM 0 HG3 LYS A 7 10.042 0.569 -5.828 1.00 4.42 H new ATOM 0 HD2 LYS A 7 9.304 1.961 -8.234 1.00 31.40 H new ATOM 0 HD3 LYS A 7 10.571 0.821 -8.641 1.00 31.40 H new ATOM 0 HE2 LYS A 7 9.025 -0.745 -7.015 1.00 70.41 H new ATOM 0 HE3 LYS A 7 7.796 0.315 -7.677 1.00 70.41 H new ATOM 0 HZ1 LYS A 7 8.087 -1.649 -9.042 1.00 2.20 H new ATOM 0 HZ2 LYS A 7 8.540 -0.264 -9.914 1.00 2.20 H new ATOM 0 HZ3 LYS A 7 9.731 -1.291 -9.273 1.00 2.20 H new ATOM 107 N LYS A 8 10.534 5.342 -4.180 1.00 52.01 N ATOM 108 CA LYS A 8 10.859 6.761 -4.105 1.00 54.52 C ATOM 109 C LYS A 8 12.131 6.986 -3.295 1.00 3.40 C ATOM 110 O LYS A 8 12.829 7.983 -3.481 1.00 71.25 O ATOM 111 CB LYS A 8 9.699 7.539 -3.479 1.00 34.20 C ATOM 112 CG LYS A 8 9.766 7.615 -1.964 1.00 14.45 C ATOM 113 CD LYS A 8 8.386 7.795 -1.353 1.00 0.33 C ATOM 114 CE LYS A 8 8.372 7.404 0.117 1.00 32.10 C ATOM 115 NZ LYS A 8 8.632 8.571 1.004 1.00 15.24 N ATOM 0 H LYS A 8 9.625 5.097 -3.788 1.00 52.01 H new ATOM 0 HA LYS A 8 11.026 7.123 -5.119 1.00 54.52 H new ATOM 0 HB2 LYS A 8 9.690 8.550 -3.885 1.00 34.20 H new ATOM 0 HB3 LYS A 8 8.759 7.070 -3.770 1.00 34.20 H new ATOM 0 HG2 LYS A 8 10.222 6.706 -1.573 1.00 14.45 H new ATOM 0 HG3 LYS A 8 10.407 8.446 -1.668 1.00 14.45 H new ATOM 0 HD2 LYS A 8 8.073 8.834 -1.457 1.00 0.33 H new ATOM 0 HD3 LYS A 8 7.663 7.188 -1.899 1.00 0.33 H new ATOM 0 HE2 LYS A 8 7.406 6.966 0.367 1.00 32.10 H new ATOM 0 HE3 LYS A 8 9.125 6.637 0.296 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 8.614 8.263 1.997 1.00 15.24 H new ATOM 0 HZ2 LYS A 8 9.565 8.974 0.783 1.00 15.24 H new ATOM 0 HZ3 LYS A 8 7.899 9.293 0.852 1.00 15.24 H new ATOM 129 N ALA A 9 12.428 6.053 -2.396 1.00 51.33 N ATOM 130 CA ALA A 9 13.618 6.149 -1.561 1.00 24.53 C ATOM 131 C ALA A 9 14.884 6.186 -2.411 1.00 0.45 C ATOM 132 O ALA A 9 15.915 6.706 -1.984 1.00 44.43 O ATOM 133 CB ALA A 9 13.671 4.984 -0.583 1.00 65.10 C ATOM 0 H ALA A 9 11.860 5.222 -2.228 1.00 51.33 H new ATOM 0 HA ALA A 9 13.563 7.081 -0.998 1.00 24.53 H new ATOM 0 HB1 ALA A 9 14.565 5.068 0.035 1.00 65.10 H new ATOM 0 HB2 ALA A 9 12.787 5.003 0.054 1.00 65.10 H new ATOM 0 HB3 ALA A 9 13.699 4.045 -1.136 1.00 65.10 H new ATOM 139 N LYS A 10 14.799 5.631 -3.615 1.00 2.52 N ATOM 140 CA LYS A 10 15.937 5.602 -4.526 1.00 22.21 C ATOM 141 C LYS A 10 16.532 6.996 -4.699 1.00 23.42 C ATOM 142 O LYS A 10 17.742 7.149 -4.871 1.00 33.30 O ATOM 143 CB LYS A 10 15.513 5.044 -5.887 1.00 11.44 C ATOM 144 CG LYS A 10 14.633 5.991 -6.684 1.00 52.21 C ATOM 145 CD LYS A 10 13.854 5.255 -7.761 1.00 60.30 C ATOM 146 CE LYS A 10 14.520 5.391 -9.122 1.00 34.21 C ATOM 147 NZ LYS A 10 14.587 4.087 -9.839 1.00 42.51 N ATOM 0 H LYS A 10 13.953 5.195 -3.983 1.00 2.52 H new ATOM 0 HA LYS A 10 16.699 4.952 -4.095 1.00 22.21 H new ATOM 0 HB2 LYS A 10 16.405 4.813 -6.470 1.00 11.44 H new ATOM 0 HB3 LYS A 10 14.979 4.106 -5.736 1.00 11.44 H new ATOM 0 HG2 LYS A 10 13.939 6.496 -6.012 1.00 52.21 H new ATOM 0 HG3 LYS A 10 15.250 6.763 -7.143 1.00 52.21 H new ATOM 0 HD2 LYS A 10 13.774 4.200 -7.497 1.00 60.30 H new ATOM 0 HD3 LYS A 10 12.839 5.649 -7.811 1.00 60.30 H new ATOM 0 HE2 LYS A 10 13.967 6.110 -9.727 1.00 34.21 H new ATOM 0 HE3 LYS A 10 15.527 5.788 -8.996 1.00 34.21 H new ATOM 0 HZ1 LYS A 10 15.047 4.221 -10.762 1.00 42.51 H new ATOM 0 HZ2 LYS A 10 15.136 3.408 -9.274 1.00 42.51 H new ATOM 0 HZ3 LYS A 10 13.625 3.720 -9.982 1.00 42.51 H new ATOM 161 N LYS A 11 15.675 8.010 -4.650 1.00 64.15 N ATOM 162 CA LYS A 11 16.116 9.392 -4.799 1.00 31.12 C ATOM 163 C LYS A 11 17.100 9.771 -3.696 1.00 74.23 C ATOM 164 O LYS A 11 18.095 10.450 -3.945 1.00 73.14 O ATOM 165 CB LYS A 11 14.913 10.338 -4.771 1.00 63.11 C ATOM 166 CG LYS A 11 15.291 11.805 -4.885 1.00 35.24 C ATOM 167 CD LYS A 11 14.845 12.591 -3.663 1.00 52.43 C ATOM 168 CE LYS A 11 13.335 12.535 -3.485 1.00 4.43 C ATOM 169 NZ LYS A 11 12.861 13.510 -2.463 1.00 63.23 N ATOM 0 H LYS A 11 14.671 7.901 -4.508 1.00 64.15 H new ATOM 0 HA LYS A 11 16.622 9.485 -5.760 1.00 31.12 H new ATOM 0 HB2 LYS A 11 14.239 10.080 -5.588 1.00 63.11 H new ATOM 0 HB3 LYS A 11 14.362 10.184 -3.843 1.00 63.11 H new ATOM 0 HG2 LYS A 11 16.371 11.896 -5.003 1.00 35.24 H new ATOM 0 HG3 LYS A 11 14.836 12.231 -5.779 1.00 35.24 H new ATOM 0 HD2 LYS A 11 15.332 12.191 -2.774 1.00 52.43 H new ATOM 0 HD3 LYS A 11 15.163 13.629 -3.761 1.00 52.43 H new ATOM 0 HE2 LYS A 11 12.849 12.743 -4.438 1.00 4.43 H new ATOM 0 HE3 LYS A 11 13.041 11.528 -3.190 1.00 4.43 H new ATOM 0 HZ1 LYS A 11 11.827 13.441 -2.371 1.00 63.23 H new ATOM 0 HZ2 LYS A 11 13.305 13.297 -1.547 1.00 63.23 H new ATOM 0 HZ3 LYS A 11 13.119 14.474 -2.757 1.00 63.23 H new ATOM 190 N ILE A 13 19.036 7.791 -2.164 1.00 33.53 N ATOM 191 CA ILE A 13 20.017 6.717 -2.063 1.00 11.42 C ATOM 192 C ILE A 13 21.320 7.220 -1.451 1.00 43.04 C ATOM 193 O ILE A 13 21.925 6.550 -0.615 1.00 51.11 O ATOM 194 CB ILE A 13 20.315 6.096 -3.440 1.00 61.01 C ATOM 195 CG1 ILE A 13 21.406 5.030 -3.317 1.00 51.05 C ATOM 196 CG2 ILE A 13 20.730 7.175 -4.429 1.00 70.23 C ATOM 197 CD1 ILE A 13 22.790 5.541 -3.650 1.00 3.12 C ATOM 0 HA ILE A 13 19.585 5.954 -1.416 1.00 11.42 H new ATOM 0 HB ILE A 13 19.408 5.620 -3.812 1.00 61.01 H new ATOM 0 HG12 ILE A 13 21.407 4.638 -2.300 1.00 51.05 H new ATOM 0 HG13 ILE A 13 21.166 4.198 -3.979 1.00 51.05 H new ATOM 0 HG21 ILE A 13 20.937 6.720 -5.398 1.00 70.23 H new ATOM 0 HG22 ILE A 13 19.924 7.902 -4.534 1.00 70.23 H new ATOM 0 HG23 ILE A 13 21.626 7.677 -4.065 1.00 70.23 H new ATOM 0 HD11 ILE A 13 23.512 4.732 -3.541 1.00 3.12 H new ATOM 0 HD12 ILE A 13 22.806 5.906 -4.677 1.00 3.12 H new ATOM 0 HD13 ILE A 13 23.051 6.354 -2.972 1.00 3.12 H new ATOM 209 N GLY A 14 21.747 8.406 -1.874 1.00 3.31 N ATOM 210 CA GLY A 14 22.976 8.980 -1.356 1.00 73.03 C ATOM 211 C GLY A 14 22.972 9.091 0.155 1.00 12.05 C ATOM 212 O GLY A 14 24.028 9.189 0.780 1.00 35.00 O ATOM 0 H GLY A 14 21.264 8.980 -2.566 1.00 3.31 H new ATOM 0 HA2 GLY A 14 23.820 8.366 -1.670 1.00 73.03 H new ATOM 0 HA3 GLY A 14 23.122 9.969 -1.790 1.00 73.03 H new ATOM 216 N ALA A 15 21.781 9.077 0.745 1.00 12.41 N ATOM 217 CA ALA A 15 21.644 9.177 2.193 1.00 50.12 C ATOM 218 C ALA A 15 21.823 7.816 2.856 1.00 23.22 C ATOM 219 O ALA A 15 22.103 7.729 4.052 1.00 72.40 O ATOM 220 CB ALA A 15 20.290 9.769 2.556 1.00 70.25 C ATOM 0 H ALA A 15 20.897 8.997 0.242 1.00 12.41 H new ATOM 0 HA ALA A 15 22.428 9.838 2.562 1.00 50.12 H new ATOM 0 HB1 ALA A 15 20.202 9.838 3.640 1.00 70.25 H new ATOM 0 HB2 ALA A 15 20.200 10.764 2.121 1.00 70.25 H new ATOM 0 HB3 ALA A 15 19.497 9.130 2.167 1.00 70.25 H new ATOM 226 N VAL A 16 21.660 6.755 2.072 1.00 22.45 N ATOM 227 CA VAL A 16 21.805 5.397 2.584 1.00 34.11 C ATOM 228 C VAL A 16 23.264 5.076 2.888 1.00 52.34 C ATOM 229 O VAL A 16 23.567 4.093 3.564 1.00 21.24 O ATOM 230 CB VAL A 16 21.260 4.360 1.585 1.00 74.55 C ATOM 231 CG1 VAL A 16 21.253 2.971 2.206 1.00 52.20 C ATOM 232 CG2 VAL A 16 19.865 4.751 1.118 1.00 24.23 C ATOM 0 H VAL A 16 21.428 6.809 1.080 1.00 22.45 H new ATOM 0 HA VAL A 16 21.225 5.343 3.505 1.00 34.11 H new ATOM 0 HB VAL A 16 21.917 4.340 0.716 1.00 74.55 H new ATOM 0 HG11 VAL A 16 20.865 2.252 1.485 1.00 52.20 H new ATOM 0 HG12 VAL A 16 22.269 2.692 2.485 1.00 52.20 H new ATOM 0 HG13 VAL A 16 20.620 2.972 3.094 1.00 52.20 H new ATOM 0 HG21 VAL A 16 19.496 4.007 0.412 1.00 24.23 H new ATOM 0 HG22 VAL A 16 19.195 4.802 1.976 1.00 24.23 H new ATOM 0 HG23 VAL A 16 19.904 5.725 0.630 1.00 24.23 H new ATOM 242 N LEU A 17 24.165 5.912 2.383 1.00 15.34 N ATOM 243 CA LEU A 17 25.594 5.719 2.601 1.00 61.12 C ATOM 244 C LEU A 17 26.193 6.895 3.365 1.00 14.24 C ATOM 245 O LEU A 17 27.297 6.803 3.903 1.00 55.41 O ATOM 246 CB LEU A 17 26.315 5.546 1.263 1.00 53.14 C ATOM 247 CG LEU A 17 27.342 4.415 1.195 1.00 51.55 C ATOM 248 CD1 LEU A 17 27.460 3.886 -0.226 1.00 53.13 C ATOM 249 CD2 LEU A 17 28.695 4.893 1.702 1.00 71.14 C ATOM 0 H LEU A 17 23.931 6.730 1.820 1.00 15.34 H new ATOM 0 HA LEU A 17 25.726 4.817 3.198 1.00 61.12 H new ATOM 0 HB2 LEU A 17 25.566 5.377 0.489 1.00 53.14 H new ATOM 0 HB3 LEU A 17 26.818 6.482 1.021 1.00 53.14 H new ATOM 0 HG LEU A 17 27.002 3.602 1.836 1.00 51.55 H new ATOM 0 HD11 LEU A 17 28.195 3.082 -0.255 1.00 53.13 H new ATOM 0 HD12 LEU A 17 26.493 3.505 -0.554 1.00 53.13 H new ATOM 0 HD13 LEU A 17 27.777 4.691 -0.889 1.00 53.13 H new ATOM 0 HD21 LEU A 17 29.414 4.076 1.647 1.00 71.14 H new ATOM 0 HD22 LEU A 17 29.042 5.723 1.087 1.00 71.14 H new ATOM 0 HD23 LEU A 17 28.600 5.223 2.736 1.00 71.14 H new ATOM 261 N LYS A 18 25.456 8.000 3.412 1.00 1.11 N ATOM 262 CA LYS A 18 25.911 9.194 4.114 1.00 42.42 C ATOM 263 C LYS A 18 25.811 9.009 5.625 1.00 52.34 C ATOM 264 O LYS A 18 26.728 9.363 6.366 1.00 51.23 O ATOM 265 CB LYS A 18 25.087 10.410 3.682 1.00 30.44 C ATOM 266 CG LYS A 18 25.259 11.615 4.591 1.00 74.40 C ATOM 267 CD LYS A 18 24.873 12.904 3.886 1.00 52.12 C ATOM 268 CE LYS A 18 23.415 12.887 3.450 1.00 25.35 C ATOM 269 NZ LYS A 18 22.631 13.976 4.095 1.00 41.10 N ATOM 0 H LYS A 18 24.541 8.093 2.972 1.00 1.11 H new ATOM 0 HA LYS A 18 26.957 9.361 3.855 1.00 42.42 H new ATOM 0 HB2 LYS A 18 25.370 10.688 2.667 1.00 30.44 H new ATOM 0 HB3 LYS A 18 24.033 10.133 3.655 1.00 30.44 H new ATOM 0 HG2 LYS A 18 24.646 11.489 5.483 1.00 74.40 H new ATOM 0 HG3 LYS A 18 26.295 11.677 4.923 1.00 74.40 H new ATOM 0 HD2 LYS A 18 25.045 13.750 4.552 1.00 52.12 H new ATOM 0 HD3 LYS A 18 25.512 13.049 3.015 1.00 52.12 H new ATOM 0 HE2 LYS A 18 23.359 12.992 2.366 1.00 25.35 H new ATOM 0 HE3 LYS A 18 22.972 11.923 3.701 1.00 25.35 H new ATOM 0 HZ1 LYS A 18 21.643 13.931 3.772 1.00 41.10 H new ATOM 0 HZ2 LYS A 18 22.663 13.862 5.128 1.00 41.10 H new ATOM 0 HZ3 LYS A 18 23.038 14.897 3.835 1.00 41.10 H new ATOM 283 N VAL A 19 24.692 8.451 6.075 1.00 54.01 N ATOM 284 CA VAL A 19 24.473 8.216 7.497 1.00 11.41 C ATOM 285 C VAL A 19 24.993 6.845 7.914 1.00 14.22 C ATOM 286 O VAL A 19 25.422 6.651 9.052 1.00 13.44 O ATOM 287 CB VAL A 19 22.979 8.319 7.860 1.00 45.32 C ATOM 288 CG1 VAL A 19 22.515 9.767 7.806 1.00 62.33 C ATOM 289 CG2 VAL A 19 22.145 7.448 6.933 1.00 43.22 C ATOM 0 H VAL A 19 23.923 8.153 5.475 1.00 54.01 H new ATOM 0 HA VAL A 19 25.023 8.989 8.034 1.00 11.41 H new ATOM 0 HB VAL A 19 22.844 7.958 8.879 1.00 45.32 H new ATOM 0 HG11 VAL A 19 21.458 9.820 8.065 1.00 62.33 H new ATOM 0 HG12 VAL A 19 23.093 10.361 8.514 1.00 62.33 H new ATOM 0 HG13 VAL A 19 22.662 10.159 6.800 1.00 62.33 H new ATOM 0 HG21 VAL A 19 21.092 7.533 7.203 1.00 43.22 H new ATOM 0 HG22 VAL A 19 22.283 7.777 5.903 1.00 43.22 H new ATOM 0 HG23 VAL A 19 22.461 6.409 7.027 1.00 43.22 H new ATOM 299 N LEU A 20 24.952 5.896 6.986 1.00 72.12 N ATOM 300 CA LEU A 20 25.419 4.541 7.256 1.00 25.32 C ATOM 301 C LEU A 20 26.844 4.555 7.800 1.00 24.20 C ATOM 302 O LEU A 20 27.272 3.619 8.476 1.00 24.33 O ATOM 303 CB LEU A 20 25.355 3.695 5.983 1.00 25.44 C ATOM 304 CG LEU A 20 24.271 2.617 5.947 1.00 11.44 C ATOM 305 CD1 LEU A 20 24.597 1.499 6.925 1.00 71.22 C ATOM 306 CD2 LEU A 20 22.909 3.221 6.260 1.00 63.25 C ATOM 0 H LEU A 20 24.600 6.040 6.040 1.00 72.12 H new ATOM 0 HA LEU A 20 24.766 4.101 8.010 1.00 25.32 H new ATOM 0 HB2 LEU A 20 25.204 4.362 5.135 1.00 25.44 H new ATOM 0 HB3 LEU A 20 26.323 3.214 5.842 1.00 25.44 H new ATOM 0 HG LEU A 20 24.238 2.195 4.943 1.00 11.44 H new ATOM 0 HD11 LEU A 20 23.814 0.741 6.885 1.00 71.22 H new ATOM 0 HD12 LEU A 20 25.553 1.048 6.657 1.00 71.22 H new ATOM 0 HD13 LEU A 20 24.658 1.905 7.935 1.00 71.22 H new ATOM 0 HD21 LEU A 20 22.149 2.440 6.230 1.00 63.25 H new ATOM 0 HD22 LEU A 20 22.929 3.670 7.253 1.00 63.25 H new ATOM 0 HD23 LEU A 20 22.672 3.986 5.521 1.00 63.25 H new ATOM 318 N THR A 21 27.576 5.624 7.502 1.00 13.41 N ATOM 319 CA THR A 21 28.952 5.762 7.962 1.00 71.54 C ATOM 320 C THR A 21 29.009 5.986 9.468 1.00 12.23 C ATOM 321 O THR A 21 29.972 5.597 10.129 1.00 22.32 O ATOM 322 CB THR A 21 29.667 6.927 7.253 1.00 44.11 C ATOM 323 OG1 THR A 21 29.211 7.032 5.900 1.00 53.12 O ATOM 324 CG2 THR A 21 31.175 6.727 7.270 1.00 3.44 C ATOM 0 H THR A 21 27.238 6.408 6.943 1.00 13.41 H new ATOM 0 HA THR A 21 29.462 4.830 7.717 1.00 71.54 H new ATOM 0 HB THR A 21 29.432 7.847 7.788 1.00 44.11 H new ATOM 0 HG1 THR A 21 29.669 7.776 5.457 1.00 53.12 H new ATOM 0 HG21 THR A 21 31.659 7.562 6.763 1.00 3.44 H new ATOM 0 HG22 THR A 21 31.524 6.677 8.301 1.00 3.44 H new ATOM 0 HG23 THR A 21 31.425 5.798 6.757 1.00 3.44 H new ATOM 332 N THR A 22 27.970 6.617 10.008 1.00 60.33 N ATOM 333 CA THR A 22 27.902 6.894 11.437 1.00 60.41 C ATOM 334 C THR A 22 28.080 5.618 12.253 1.00 11.51 C ATOM 335 O THR A 22 28.530 5.660 13.397 1.00 21.22 O ATOM 336 CB THR A 22 26.562 7.551 11.819 1.00 45.34 C ATOM 337 OG1 THR A 22 26.217 8.554 10.856 1.00 3.04 O ATOM 338 CG2 THR A 22 26.642 8.176 13.203 1.00 35.15 C ATOM 0 H THR A 22 27.164 6.946 9.476 1.00 60.33 H new ATOM 0 HA THR A 22 28.714 7.584 11.664 1.00 60.41 H new ATOM 0 HB THR A 22 25.793 6.779 11.830 1.00 45.34 H new ATOM 0 HG1 THR A 22 25.761 8.135 10.097 1.00 3.04 H new ATOM 0 HG21 THR A 22 25.685 8.634 13.451 1.00 35.15 H new ATOM 0 HG22 THR A 22 26.877 7.405 13.937 1.00 35.15 H new ATOM 0 HG23 THR A 22 27.422 8.937 13.214 1.00 35.15 H new ATOM 346 N GLY A 23 27.724 4.485 11.657 1.00 74.34 N ATOM 347 CA GLY A 23 27.852 3.213 12.343 1.00 21.15 C ATOM 348 C GLY A 23 28.873 2.302 11.691 1.00 4.22 C ATOM 349 O GLY A 23 29.322 1.327 12.295 1.00 74.42 O ATOM 0 H GLY A 23 27.349 4.425 10.710 1.00 74.34 H new ATOM 0 HA2 GLY A 23 28.138 3.390 13.380 1.00 21.15 H new ATOM 0 HA3 GLY A 23 26.883 2.714 12.360 1.00 21.15 H new ATOM 353 N LEU A 24 29.242 2.619 10.455 1.00 74.13 N ATOM 354 CA LEU A 24 30.216 1.821 9.718 1.00 33.24 C ATOM 355 C LEU A 24 31.640 2.209 10.103 1.00 52.34 C ATOM 356 O LEU A 24 32.450 1.357 10.466 1.00 61.12 O ATOM 357 CB LEU A 24 30.015 1.998 8.212 1.00 24.23 C ATOM 358 CG LEU A 24 29.343 0.834 7.483 1.00 32.03 C ATOM 359 CD1 LEU A 24 30.277 -0.364 7.413 1.00 4.35 C ATOM 360 CD2 LEU A 24 28.039 0.456 8.171 1.00 40.00 C ATOM 0 H LEU A 24 28.881 3.423 9.942 1.00 74.13 H new ATOM 0 HA LEU A 24 30.062 0.774 9.977 1.00 33.24 H new ATOM 0 HB2 LEU A 24 29.419 2.896 8.048 1.00 24.23 H new ATOM 0 HB3 LEU A 24 30.988 2.174 7.754 1.00 24.23 H new ATOM 0 HG LEU A 24 29.116 1.151 6.465 1.00 32.03 H new ATOM 0 HD11 LEU A 24 29.781 -1.182 6.891 1.00 4.35 H new ATOM 0 HD12 LEU A 24 31.184 -0.087 6.875 1.00 4.35 H new ATOM 0 HD13 LEU A 24 30.537 -0.683 8.423 1.00 4.35 H new ATOM 0 HD21 LEU A 24 27.574 -0.374 7.639 1.00 40.00 H new ATOM 0 HD22 LEU A 24 28.243 0.159 9.200 1.00 40.00 H new ATOM 0 HD23 LEU A 24 27.364 1.312 8.168 1.00 40.00 H new