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+ -174:sc=-0.00718 (180deg=-0.0751) 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= -0.0456 USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.376 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.205 1.663 -5.632 1.00 13.35 N ATOM 2 CA GLY A 1 0.595 0.570 -5.111 1.00 44.53 C ATOM 3 C GLY A 1 1.744 1.053 -4.247 1.00 53.15 C ATOM 4 O GLY A 1 2.373 2.067 -4.550 1.00 51.41 O ATOM 0 H1 GLY A 1 -1.034 1.280 -6.130 1.00 13.35 H new ATOM 0 H2 GLY A 1 -0.522 2.267 -4.847 1.00 13.35 H new ATOM 0 H3 GLY A 1 0.366 2.227 -6.293 1.00 13.35 H new ATOM 0 HA2 GLY A 1 -0.041 -0.095 -4.526 1.00 44.53 H new ATOM 0 HA3 GLY A 1 0.990 -0.015 -5.941 1.00 44.53 H new ATOM 8 N ILE A 2 2.016 0.327 -3.169 1.00 25.22 N ATOM 9 CA ILE A 2 3.096 0.688 -2.259 1.00 23.54 C ATOM 10 C ILE A 2 4.439 0.711 -2.981 1.00 22.24 C ATOM 11 O ILE A 2 5.370 1.397 -2.560 1.00 60.43 O ATOM 12 CB ILE A 2 3.182 -0.289 -1.071 1.00 75.41 C ATOM 13 CG1 ILE A 2 1.814 -0.431 -0.400 1.00 10.24 C ATOM 14 CG2 ILE A 2 4.223 0.185 -0.069 1.00 23.22 C ATOM 15 CD1 ILE A 2 1.244 0.881 0.093 1.00 24.15 C ATOM 0 H ILE A 2 1.504 -0.514 -2.904 1.00 25.22 H new ATOM 0 HA ILE A 2 2.871 1.686 -1.883 1.00 23.54 H new ATOM 0 HB ILE A 2 3.486 -1.267 -1.445 1.00 75.41 H new ATOM 0 HG12 ILE A 2 1.116 -0.878 -1.108 1.00 10.24 H new ATOM 0 HG13 ILE A 2 1.900 -1.119 0.441 1.00 10.24 H new ATOM 0 HG21 ILE A 2 4.272 -0.516 0.764 1.00 23.22 H new ATOM 0 HG22 ILE A 2 5.197 0.239 -0.555 1.00 23.22 H new ATOM 0 HG23 ILE A 2 3.947 1.172 0.303 1.00 23.22 H new ATOM 0 HD11 ILE A 2 0.274 0.705 0.557 1.00 24.15 H new ATOM 0 HD12 ILE A 2 1.922 1.320 0.825 1.00 24.15 H new ATOM 0 HD13 ILE A 2 1.125 1.565 -0.747 1.00 24.15 H new ATOM 27 N GLY A 3 4.531 -0.043 -4.072 1.00 44.02 N ATOM 28 CA GLY A 3 5.764 -0.093 -4.837 1.00 32.31 C ATOM 29 C GLY A 3 6.218 1.278 -5.295 1.00 41.23 C ATOM 30 O GLY A 3 7.381 1.468 -5.653 1.00 52.31 O ATOM 0 H GLY A 3 3.774 -0.620 -4.440 1.00 44.02 H new ATOM 0 HA2 GLY A 3 6.547 -0.547 -4.229 1.00 32.31 H new ATOM 0 HA3 GLY A 3 5.623 -0.735 -5.707 1.00 32.31 H new ATOM 34 N LYS A 4 5.299 2.238 -5.287 1.00 20.34 N ATOM 35 CA LYS A 4 5.610 3.599 -5.705 1.00 11.52 C ATOM 36 C LYS A 4 6.261 4.382 -4.569 1.00 44.12 C ATOM 37 O LYS A 4 7.151 5.201 -4.798 1.00 12.22 O ATOM 38 CB LYS A 4 4.339 4.315 -6.168 1.00 41.33 C ATOM 39 CG LYS A 4 3.426 4.732 -5.029 1.00 34.25 C ATOM 40 CD LYS A 4 1.972 4.781 -5.468 1.00 60.04 C ATOM 41 CE LYS A 4 1.036 4.953 -4.282 1.00 1.41 C ATOM 42 NZ LYS A 4 0.407 6.303 -4.263 1.00 72.14 N ATOM 0 H LYS A 4 4.332 2.098 -4.995 1.00 20.34 H new ATOM 0 HA LYS A 4 6.313 3.545 -6.536 1.00 11.52 H new ATOM 0 HB2 LYS A 4 4.619 5.199 -6.741 1.00 41.33 H new ATOM 0 HB3 LYS A 4 3.788 3.659 -6.843 1.00 41.33 H new ATOM 0 HG2 LYS A 4 3.533 4.032 -4.201 1.00 34.25 H new ATOM 0 HG3 LYS A 4 3.728 5.712 -4.659 1.00 34.25 H new ATOM 0 HD2 LYS A 4 1.830 5.605 -6.167 1.00 60.04 H new ATOM 0 HD3 LYS A 4 1.721 3.864 -6.001 1.00 60.04 H new ATOM 0 HE2 LYS A 4 0.258 4.190 -4.320 1.00 1.41 H new ATOM 0 HE3 LYS A 4 1.590 4.797 -3.356 1.00 1.41 H new ATOM 0 HZ1 LYS A 4 -0.224 6.381 -3.440 1.00 72.14 H new ATOM 0 HZ2 LYS A 4 1.148 7.030 -4.201 1.00 72.14 H new ATOM 0 HZ3 LYS A 4 -0.143 6.442 -5.135 1.00 72.14 H new ATOM 56 N ALA A 5 5.814 4.123 -3.345 1.00 55.00 N ATOM 57 CA ALA A 5 6.356 4.801 -2.174 1.00 33.31 C ATOM 58 C ALA A 5 7.669 4.165 -1.731 1.00 32.24 C ATOM 59 O ALA A 5 8.573 4.852 -1.253 1.00 61.52 O ATOM 60 CB ALA A 5 5.346 4.778 -1.036 1.00 55.13 C ATOM 0 H ALA A 5 5.078 3.448 -3.138 1.00 55.00 H new ATOM 0 HA ALA A 5 6.557 5.837 -2.445 1.00 33.31 H new ATOM 0 HB1 ALA A 5 5.764 5.288 -0.168 1.00 55.13 H new ATOM 0 HB2 ALA A 5 4.433 5.285 -1.349 1.00 55.13 H new ATOM 0 HB3 ALA A 5 5.116 3.745 -0.774 1.00 55.13 H new ATOM 66 N LEU A 6 7.767 2.850 -1.890 1.00 64.34 N ATOM 67 CA LEU A 6 8.971 2.120 -1.506 1.00 12.33 C ATOM 68 C LEU A 6 10.098 2.363 -2.505 1.00 14.43 C ATOM 69 O LEU A 6 11.276 2.334 -2.148 1.00 14.10 O ATOM 70 CB LEU A 6 8.674 0.623 -1.409 1.00 22.24 C ATOM 71 CG LEU A 6 9.892 -0.301 -1.356 1.00 52.44 C ATOM 72 CD1 LEU A 6 10.869 0.164 -0.288 1.00 12.23 C ATOM 73 CD2 LEU A 6 9.461 -1.737 -1.099 1.00 70.32 C ATOM 0 H LEU A 6 7.028 2.267 -2.282 1.00 64.34 H new ATOM 0 HA LEU A 6 9.291 2.485 -0.530 1.00 12.33 H new ATOM 0 HB2 LEU A 6 8.072 0.449 -0.517 1.00 22.24 H new ATOM 0 HB3 LEU A 6 8.064 0.338 -2.266 1.00 22.24 H new ATOM 0 HG LEU A 6 10.396 -0.262 -2.322 1.00 52.44 H new ATOM 0 HD11 LEU A 6 11.729 -0.505 -0.265 1.00 12.23 H new ATOM 0 HD12 LEU A 6 11.203 1.176 -0.516 1.00 12.23 H new ATOM 0 HD13 LEU A 6 10.376 0.155 0.684 1.00 12.23 H new ATOM 0 HD21 LEU A 6 10.340 -2.380 -1.065 1.00 70.32 H new ATOM 0 HD22 LEU A 6 8.933 -1.793 -0.147 1.00 70.32 H new ATOM 0 HD23 LEU A 6 8.801 -2.068 -1.901 1.00 70.32 H new ATOM 85 N LYS A 7 9.728 2.605 -3.758 1.00 2.41 N ATOM 86 CA LYS A 7 10.706 2.858 -4.809 1.00 64.53 C ATOM 87 C LYS A 7 11.215 4.294 -4.746 1.00 3.12 C ATOM 88 O LYS A 7 12.276 4.612 -5.283 1.00 42.34 O ATOM 89 CB LYS A 7 10.091 2.584 -6.183 1.00 71.43 C ATOM 90 CG LYS A 7 10.102 1.116 -6.573 1.00 33.41 C ATOM 91 CD LYS A 7 11.353 0.756 -7.356 1.00 61.32 C ATOM 92 CE LYS A 7 12.430 0.177 -6.451 1.00 41.42 C ATOM 93 NZ LYS A 7 12.847 -1.185 -6.885 1.00 53.22 N ATOM 0 H LYS A 7 8.757 2.631 -4.070 1.00 2.41 H new ATOM 0 HA LYS A 7 11.550 2.185 -4.654 1.00 64.53 H new ATOM 0 HB2 LYS A 7 9.063 2.945 -6.190 1.00 71.43 H new ATOM 0 HB3 LYS A 7 10.635 3.155 -6.935 1.00 71.43 H new ATOM 0 HG2 LYS A 7 10.044 0.500 -5.676 1.00 33.41 H new ATOM 0 HG3 LYS A 7 9.220 0.891 -7.172 1.00 33.41 H new ATOM 0 HD2 LYS A 7 11.102 0.034 -8.133 1.00 61.32 H new ATOM 0 HD3 LYS A 7 11.737 1.644 -7.858 1.00 61.32 H new ATOM 0 HE2 LYS A 7 13.296 0.838 -6.449 1.00 41.42 H new ATOM 0 HE3 LYS A 7 12.059 0.134 -5.427 1.00 41.42 H new ATOM 0 HZ1 LYS A 7 13.582 -1.544 -6.243 1.00 53.22 H new ATOM 0 HZ2 LYS A 7 12.026 -1.823 -6.863 1.00 53.22 H new ATOM 0 HZ3 LYS A 7 13.225 -1.140 -7.853 1.00 53.22 H new ATOM 107 N LYS A 8 10.453 5.158 -4.084 1.00 41.32 N ATOM 108 CA LYS A 8 10.827 6.561 -3.947 1.00 65.24 C ATOM 109 C LYS A 8 12.170 6.699 -3.237 1.00 64.33 C ATOM 110 O LYS A 8 12.886 7.682 -3.428 1.00 33.22 O ATOM 111 CB LYS A 8 9.749 7.325 -3.175 1.00 64.31 C ATOM 112 CG LYS A 8 9.975 7.343 -1.673 1.00 72.02 C ATOM 113 CD LYS A 8 8.708 7.721 -0.924 1.00 2.22 C ATOM 114 CE LYS A 8 8.869 7.527 0.576 1.00 1.22 C ATOM 115 NZ LYS A 8 7.634 7.901 1.319 1.00 31.44 N ATOM 0 H LYS A 8 9.572 4.911 -3.633 1.00 41.32 H new ATOM 0 HA LYS A 8 10.919 6.986 -4.947 1.00 65.24 H new ATOM 0 HB2 LYS A 8 9.710 8.351 -3.541 1.00 64.31 H new ATOM 0 HB3 LYS A 8 8.778 6.876 -3.383 1.00 64.31 H new ATOM 0 HG2 LYS A 8 10.315 6.361 -1.343 1.00 72.02 H new ATOM 0 HG3 LYS A 8 10.767 8.052 -1.432 1.00 72.02 H new ATOM 0 HD2 LYS A 8 8.457 8.761 -1.133 1.00 2.22 H new ATOM 0 HD3 LYS A 8 7.877 7.114 -1.283 1.00 2.22 H new ATOM 0 HE2 LYS A 8 9.116 6.486 0.783 1.00 1.22 H new ATOM 0 HE3 LYS A 8 9.704 8.130 0.933 1.00 1.22 H new ATOM 0 HZ1 LYS A 8 7.784 7.755 2.338 1.00 31.44 H new ATOM 0 HZ2 LYS A 8 7.412 8.901 1.142 1.00 31.44 H new ATOM 0 HZ3 LYS A 8 6.842 7.308 0.997 1.00 31.44 H new ATOM 129 N ALA A 9 12.507 5.707 -2.419 1.00 72.44 N ATOM 130 CA ALA A 9 13.765 5.716 -1.684 1.00 43.22 C ATOM 131 C ALA A 9 14.956 5.763 -2.635 1.00 64.42 C ATOM 132 O ALA A 9 16.054 6.170 -2.254 1.00 13.15 O ATOM 133 CB ALA A 9 13.857 4.497 -0.779 1.00 62.52 C ATOM 0 H ALA A 9 11.925 4.887 -2.249 1.00 72.44 H new ATOM 0 HA ALA A 9 13.790 6.614 -1.067 1.00 43.22 H new ATOM 0 HB1 ALA A 9 14.802 4.517 -0.236 1.00 62.52 H new ATOM 0 HB2 ALA A 9 13.030 4.508 -0.069 1.00 62.52 H new ATOM 0 HB3 ALA A 9 13.805 3.591 -1.383 1.00 62.52 H new ATOM 139 N LYS A 10 14.734 5.342 -3.876 1.00 32.23 N ATOM 140 CA LYS A 10 15.788 5.335 -4.883 1.00 1.52 C ATOM 141 C LYS A 10 16.448 6.707 -4.988 1.00 62.42 C ATOM 142 O LYS A 10 17.628 6.815 -5.322 1.00 3.22 O ATOM 143 CB LYS A 10 15.220 4.925 -6.243 1.00 52.33 C ATOM 144 CG LYS A 10 14.388 6.009 -6.907 1.00 2.41 C ATOM 145 CD LYS A 10 13.370 5.421 -7.869 1.00 62.31 C ATOM 146 CE LYS A 10 13.777 5.646 -9.317 1.00 70.23 C ATOM 147 NZ LYS A 10 12.597 5.882 -10.195 1.00 21.33 N ATOM 0 H LYS A 10 13.832 5.001 -4.208 1.00 32.23 H new ATOM 0 HA LYS A 10 16.543 4.610 -4.579 1.00 1.52 H new ATOM 0 HB2 LYS A 10 16.043 4.654 -6.904 1.00 52.33 H new ATOM 0 HB3 LYS A 10 14.606 4.033 -6.117 1.00 52.33 H new ATOM 0 HG2 LYS A 10 13.873 6.593 -6.144 1.00 2.41 H new ATOM 0 HG3 LYS A 10 15.044 6.694 -7.444 1.00 2.41 H new ATOM 0 HD2 LYS A 10 13.265 4.352 -7.681 1.00 62.31 H new ATOM 0 HD3 LYS A 10 12.395 5.873 -7.690 1.00 62.31 H new ATOM 0 HE2 LYS A 10 14.450 6.501 -9.376 1.00 70.23 H new ATOM 0 HE3 LYS A 10 14.330 4.779 -9.678 1.00 70.23 H new ATOM 0 HZ1 LYS A 10 12.917 6.031 -11.173 1.00 21.33 H new ATOM 0 HZ2 LYS A 10 11.966 5.056 -10.159 1.00 21.33 H new ATOM 0 HZ3 LYS A 10 12.083 6.724 -9.867 1.00 21.33 H new ATOM 161 N LYS A 11 15.680 7.752 -4.700 1.00 72.35 N ATOM 162 CA LYS A 11 16.190 9.116 -4.760 1.00 12.41 C ATOM 163 C LYS A 11 17.027 9.438 -3.526 1.00 41.42 C ATOM 164 O LYS A 11 17.988 10.203 -3.599 1.00 0.24 O ATOM 165 CB LYS A 11 15.032 10.111 -4.878 1.00 24.45 C ATOM 166 CG LYS A 11 14.259 10.300 -3.584 1.00 60.40 C ATOM 167 CD LYS A 11 14.791 11.476 -2.783 1.00 51.32 C ATOM 168 CE LYS A 11 14.690 11.223 -1.287 1.00 2.12 C ATOM 169 NZ LYS A 11 15.584 12.126 -0.510 1.00 62.01 N ATOM 0 H LYS A 11 14.701 7.680 -4.422 1.00 72.35 H new ATOM 0 HA LYS A 11 16.826 9.202 -5.641 1.00 12.41 H new ATOM 0 HB2 LYS A 11 15.424 11.075 -5.202 1.00 24.45 H new ATOM 0 HB3 LYS A 11 14.347 9.769 -5.654 1.00 24.45 H new ATOM 0 HG2 LYS A 11 13.204 10.459 -3.809 1.00 60.40 H new ATOM 0 HG3 LYS A 11 14.323 9.392 -2.985 1.00 60.40 H new ATOM 0 HD2 LYS A 11 15.831 11.660 -3.052 1.00 51.32 H new ATOM 0 HD3 LYS A 11 14.231 12.375 -3.040 1.00 51.32 H new ATOM 0 HE2 LYS A 11 13.659 11.366 -0.963 1.00 2.12 H new ATOM 0 HE3 LYS A 11 14.949 10.186 -1.076 1.00 2.12 H new ATOM 0 HZ1 LYS A 11 15.486 11.922 0.505 1.00 62.01 H new ATOM 0 HZ2 LYS A 11 16.571 11.972 -0.800 1.00 62.01 H new ATOM 0 HZ3 LYS A 11 15.320 13.116 -0.691 1.00 62.01 H new ATOM 183 N GLY A 12 16.656 8.848 -2.394 1.00 3.11 N ATOM 184 CA GLY A 12 17.385 9.084 -1.161 1.00 52.02 C ATOM 185 C GLY A 12 18.517 8.097 -0.959 1.00 30.32 C ATOM 186 O GLY A 12 19.057 7.978 0.142 1.00 55.23 O ATOM 0 H GLY A 12 15.864 8.211 -2.308 1.00 3.11 H new ATOM 0 HA2 GLY A 12 17.787 10.097 -1.169 1.00 52.02 H new ATOM 0 HA3 GLY A 12 16.697 9.021 -0.318 1.00 52.02 H new ATOM 190 N ILE A 13 18.877 7.385 -2.022 1.00 13.51 N ATOM 191 CA ILE A 13 19.952 6.403 -1.955 1.00 55.21 C ATOM 192 C ILE A 13 21.224 7.019 -1.383 1.00 61.32 C ATOM 193 O ILE A 13 21.910 6.405 -0.567 1.00 2.43 O ATOM 194 CB ILE A 13 20.260 5.811 -3.343 1.00 30.11 C ATOM 195 CG1 ILE A 13 21.452 4.855 -3.260 1.00 41.33 C ATOM 196 CG2 ILE A 13 20.534 6.923 -4.344 1.00 40.03 C ATOM 197 CD1 ILE A 13 22.768 5.497 -3.640 1.00 3.03 C ATOM 0 H ILE A 13 18.440 7.470 -2.940 1.00 13.51 H new ATOM 0 HA ILE A 13 19.610 5.605 -1.296 1.00 55.21 H new ATOM 0 HB ILE A 13 19.390 5.249 -3.684 1.00 30.11 H new ATOM 0 HG12 ILE A 13 21.526 4.467 -2.244 1.00 41.33 H new ATOM 0 HG13 ILE A 13 21.270 4.003 -3.915 1.00 41.33 H new ATOM 0 HG21 ILE A 13 20.750 6.489 -5.320 1.00 40.03 H new ATOM 0 HG22 ILE A 13 19.659 7.568 -4.420 1.00 40.03 H new ATOM 0 HG23 ILE A 13 21.390 7.510 -4.011 1.00 40.03 H new ATOM 0 HD11 ILE A 13 23.569 4.762 -3.558 1.00 3.03 H new ATOM 0 HD12 ILE A 13 22.713 5.861 -4.666 1.00 3.03 H new ATOM 0 HD13 ILE A 13 22.972 6.332 -2.970 1.00 3.03 H new ATOM 209 N GLY A 14 21.533 8.237 -1.817 1.00 55.20 N ATOM 210 CA GLY A 14 22.721 8.917 -1.336 1.00 63.25 C ATOM 211 C GLY A 14 22.754 9.029 0.175 1.00 61.31 C ATOM 212 O GLY A 14 23.816 9.220 0.767 1.00 51.02 O ATOM 0 H GLY A 14 20.981 8.765 -2.493 1.00 55.20 H new ATOM 0 HA2 GLY A 14 23.606 8.380 -1.677 1.00 63.25 H new ATOM 0 HA3 GLY A 14 22.766 9.915 -1.772 1.00 63.25 H new ATOM 216 N ALA A 15 21.588 8.911 0.801 1.00 72.21 N ATOM 217 CA ALA A 15 21.487 9.000 2.252 1.00 24.53 C ATOM 218 C ALA A 15 21.811 7.661 2.908 1.00 53.22 C ATOM 219 O ALA A 15 22.135 7.602 4.094 1.00 61.31 O ATOM 220 CB ALA A 15 20.097 9.466 2.658 1.00 71.34 C ATOM 0 H ALA A 15 20.700 8.753 0.325 1.00 72.21 H new ATOM 0 HA ALA A 15 22.218 9.731 2.598 1.00 24.53 H new ATOM 0 HB1 ALA A 15 20.037 9.528 3.745 1.00 71.34 H new ATOM 0 HB2 ALA A 15 19.902 10.448 2.228 1.00 71.34 H new ATOM 0 HB3 ALA A 15 19.354 8.756 2.293 1.00 71.34 H new ATOM 226 N VAL A 16 21.719 6.588 2.128 1.00 4.33 N ATOM 227 CA VAL A 16 22.003 5.250 2.633 1.00 13.13 C ATOM 228 C VAL A 16 23.494 5.064 2.891 1.00 52.22 C ATOM 229 O VAL A 16 23.906 4.113 3.556 1.00 3.21 O ATOM 230 CB VAL A 16 21.524 4.166 1.650 1.00 53.03 C ATOM 231 CG1 VAL A 16 21.667 2.783 2.267 1.00 4.42 C ATOM 232 CG2 VAL A 16 20.084 4.425 1.231 1.00 2.15 C ATOM 0 H VAL A 16 21.450 6.620 1.145 1.00 4.33 H new ATOM 0 HA VAL A 16 21.459 5.144 3.572 1.00 13.13 H new ATOM 0 HB VAL A 16 22.151 4.207 0.759 1.00 53.03 H new ATOM 0 HG11 VAL A 16 21.323 2.031 1.557 1.00 4.42 H new ATOM 0 HG12 VAL A 16 22.713 2.600 2.512 1.00 4.42 H new ATOM 0 HG13 VAL A 16 21.067 2.726 3.175 1.00 4.42 H new ATOM 0 HG21 VAL A 16 19.762 3.649 0.536 1.00 2.15 H new ATOM 0 HG22 VAL A 16 19.441 4.413 2.111 1.00 2.15 H new ATOM 0 HG23 VAL A 16 20.016 5.398 0.745 1.00 2.15 H new ATOM 242 N LEU A 17 24.298 5.978 2.360 1.00 5.44 N ATOM 243 CA LEU A 17 25.746 5.916 2.533 1.00 13.30 C ATOM 244 C LEU A 17 26.258 7.141 3.284 1.00 54.40 C ATOM 245 O LEU A 17 27.380 7.149 3.790 1.00 40.00 O ATOM 246 CB LEU A 17 26.437 5.812 1.173 1.00 44.24 C ATOM 247 CG LEU A 17 27.163 4.497 0.887 1.00 33.44 C ATOM 248 CD1 LEU A 17 28.303 4.291 1.873 1.00 50.35 C ATOM 249 CD2 LEU A 17 26.190 3.328 0.944 1.00 73.01 C ATOM 0 H LEU A 17 23.973 6.771 1.806 1.00 5.44 H new ATOM 0 HA LEU A 17 25.979 5.029 3.121 1.00 13.30 H new ATOM 0 HB2 LEU A 17 25.689 5.967 0.395 1.00 44.24 H new ATOM 0 HB3 LEU A 17 27.157 6.626 1.090 1.00 44.24 H new ATOM 0 HG LEU A 17 27.583 4.547 -0.118 1.00 33.44 H new ATOM 0 HD11 LEU A 17 28.808 3.350 1.654 1.00 50.35 H new ATOM 0 HD12 LEU A 17 29.013 5.113 1.785 1.00 50.35 H new ATOM 0 HD13 LEU A 17 27.906 4.262 2.888 1.00 50.35 H new ATOM 0 HD21 LEU A 17 26.724 2.400 0.738 1.00 73.01 H new ATOM 0 HD22 LEU A 17 25.741 3.276 1.936 1.00 73.01 H new ATOM 0 HD23 LEU A 17 25.407 3.469 0.199 1.00 73.01 H new ATOM 261 N LYS A 18 25.426 8.176 3.355 1.00 64.43 N ATOM 262 CA LYS A 18 25.792 9.406 4.047 1.00 70.32 C ATOM 263 C LYS A 18 25.753 9.211 5.559 1.00 0.22 C ATOM 264 O LYS A 18 26.655 9.647 6.275 1.00 64.54 O ATOM 265 CB LYS A 18 24.849 10.542 3.644 1.00 60.44 C ATOM 266 CG LYS A 18 24.932 11.754 4.555 1.00 22.31 C ATOM 267 CD LYS A 18 24.269 12.969 3.929 1.00 61.02 C ATOM 268 CE LYS A 18 22.763 12.789 3.822 1.00 14.03 C ATOM 269 NZ LYS A 18 22.066 13.194 5.075 1.00 72.43 N ATOM 0 H LYS A 18 24.494 8.187 2.941 1.00 64.43 H new ATOM 0 HA LYS A 18 26.810 9.667 3.758 1.00 70.32 H new ATOM 0 HB2 LYS A 18 25.079 10.849 2.624 1.00 60.44 H new ATOM 0 HB3 LYS A 18 23.825 10.169 3.642 1.00 60.44 H new ATOM 0 HG2 LYS A 18 24.453 11.528 5.508 1.00 22.31 H new ATOM 0 HG3 LYS A 18 25.977 11.979 4.769 1.00 22.31 H new ATOM 0 HD2 LYS A 18 24.489 13.853 4.527 1.00 61.02 H new ATOM 0 HD3 LYS A 18 24.687 13.142 2.937 1.00 61.02 H new ATOM 0 HE2 LYS A 18 22.385 13.381 2.988 1.00 14.03 H new ATOM 0 HE3 LYS A 18 22.537 11.746 3.601 1.00 14.03 H new ATOM 0 HZ1 LYS A 18 21.041 13.057 4.962 1.00 72.43 H new ATOM 0 HZ2 LYS A 18 22.408 12.612 5.866 1.00 72.43 H new ATOM 0 HZ3 LYS A 18 22.261 14.196 5.272 1.00 72.43 H new ATOM 283 N VAL A 19 24.703 8.553 6.040 1.00 53.31 N ATOM 284 CA VAL A 19 24.548 8.299 7.467 1.00 32.22 C ATOM 285 C VAL A 19 25.206 6.983 7.865 1.00 21.33 C ATOM 286 O VAL A 19 25.685 6.830 8.990 1.00 41.51 O ATOM 287 CB VAL A 19 23.062 8.260 7.872 1.00 3.45 C ATOM 288 CG1 VAL A 19 22.461 9.657 7.832 1.00 43.13 C ATOM 289 CG2 VAL A 19 22.289 7.312 6.970 1.00 74.53 C ATOM 0 H VAL A 19 23.947 8.186 5.462 1.00 53.31 H new ATOM 0 HA VAL A 19 25.038 9.120 7.990 1.00 32.22 H new ATOM 0 HB VAL A 19 22.992 7.889 8.895 1.00 3.45 H new ATOM 0 HG11 VAL A 19 21.411 9.610 8.121 1.00 43.13 H new ATOM 0 HG12 VAL A 19 22.999 10.305 8.524 1.00 43.13 H new ATOM 0 HG13 VAL A 19 22.542 10.059 6.822 1.00 43.13 H new ATOM 0 HG21 VAL A 19 21.241 7.297 7.271 1.00 74.53 H new ATOM 0 HG22 VAL A 19 22.365 7.650 5.937 1.00 74.53 H new ATOM 0 HG23 VAL A 19 22.705 6.308 7.055 1.00 74.53 H new ATOM 299 N LEU A 20 25.227 6.033 6.936 1.00 2.42 N ATOM 300 CA LEU A 20 25.828 4.728 7.189 1.00 11.33 C ATOM 301 C LEU A 20 27.265 4.876 7.679 1.00 12.05 C ATOM 302 O LEU A 20 27.805 3.983 8.333 1.00 33.04 O ATOM 303 CB LEU A 20 25.795 3.875 5.920 1.00 1.12 C ATOM 304 CG LEU A 20 24.803 2.711 5.919 1.00 1.51 C ATOM 305 CD1 LEU A 20 25.257 1.622 6.878 1.00 1.23 C ATOM 306 CD2 LEU A 20 23.409 3.199 6.284 1.00 14.13 C ATOM 0 H LEU A 20 24.835 6.142 6.001 1.00 2.42 H new ATOM 0 HA LEU A 20 25.248 4.233 7.967 1.00 11.33 H new ATOM 0 HB2 LEU A 20 25.563 4.524 5.076 1.00 1.12 H new ATOM 0 HB3 LEU A 20 26.794 3.475 5.749 1.00 1.12 H new ATOM 0 HG LEU A 20 24.767 2.289 4.914 1.00 1.51 H new ATOM 0 HD11 LEU A 20 24.539 0.802 6.864 1.00 1.23 H new ATOM 0 HD12 LEU A 20 26.236 1.252 6.572 1.00 1.23 H new ATOM 0 HD13 LEU A 20 25.322 2.030 7.887 1.00 1.23 H new ATOM 0 HD21 LEU A 20 22.716 2.358 6.278 1.00 14.13 H new ATOM 0 HD22 LEU A 20 23.429 3.646 7.278 1.00 14.13 H new ATOM 0 HD23 LEU A 20 23.082 3.943 5.558 1.00 14.13 H new ATOM 318 N THR A 21 27.880 6.011 7.361 1.00 33.00 N ATOM 319 CA THR A 21 29.253 6.277 7.769 1.00 22.34 C ATOM 320 C THR A 21 29.337 6.564 9.264 1.00 34.22 C ATOM 321 O THR A 21 30.350 6.285 9.905 1.00 23.15 O ATOM 322 CB THR A 21 29.849 7.468 6.995 1.00 31.15 C ATOM 323 OG1 THR A 21 29.352 7.478 5.653 1.00 75.33 O ATOM 324 CG2 THR A 21 31.368 7.397 6.978 1.00 24.43 C ATOM 0 H THR A 21 27.448 6.761 6.822 1.00 33.00 H new ATOM 0 HA THR A 21 29.829 5.380 7.541 1.00 22.34 H new ATOM 0 HB THR A 21 29.550 8.387 7.500 1.00 31.15 H new ATOM 0 HG1 THR A 21 29.734 8.239 5.168 1.00 75.33 H new ATOM 0 HG21 THR A 21 31.766 8.248 6.426 1.00 24.43 H new ATOM 0 HG22 THR A 21 31.745 7.420 8.001 1.00 24.43 H new ATOM 0 HG23 THR A 21 31.684 6.472 6.495 1.00 24.43 H new ATOM 332 N THR A 22 28.264 7.123 9.816 1.00 73.43 N ATOM 333 CA THR A 22 28.216 7.448 11.236 1.00 72.15 C ATOM 334 C THR A 22 28.481 6.215 12.091 1.00 33.44 C ATOM 335 O THR A 22 28.926 6.323 13.233 1.00 41.20 O ATOM 336 CB THR A 22 26.853 8.049 11.629 1.00 70.53 C ATOM 337 OG1 THR A 22 26.472 9.057 10.686 1.00 74.41 O ATOM 338 CG2 THR A 22 26.909 8.648 13.026 1.00 53.45 C ATOM 0 H THR A 22 27.416 7.360 9.300 1.00 73.43 H new ATOM 0 HA THR A 22 28.996 8.187 11.418 1.00 72.15 H new ATOM 0 HB THR A 22 26.112 7.249 11.624 1.00 70.53 H new ATOM 0 HG1 THR A 22 26.042 8.636 9.913 1.00 74.41 H new ATOM 0 HG21 THR A 22 25.936 9.066 13.282 1.00 53.45 H new ATOM 0 HG22 THR A 22 27.170 7.871 13.745 1.00 53.45 H new ATOM 0 HG23 THR A 22 27.661 9.436 13.054 1.00 53.45 H new ATOM 346 N GLY A 23 28.204 5.041 11.531 1.00 22.44 N ATOM 347 CA GLY A 23 28.420 3.803 12.258 1.00 11.11 C ATOM 348 C GLY A 23 29.405 2.886 11.561 1.00 21.33 C ATOM 349 O GLY A 23 29.866 1.902 12.142 1.00 63.15 O ATOM 0 H GLY A 23 27.834 4.925 10.588 1.00 22.44 H new ATOM 0 HA2 GLY A 23 28.787 4.032 13.259 1.00 11.11 H new ATOM 0 HA3 GLY A 23 27.468 3.285 12.378 1.00 11.11 H new ATOM 353 N LEU A 24 29.728 3.206 10.313 1.00 31.21 N ATOM 354 CA LEU A 24 30.664 2.402 9.535 1.00 70.02 C ATOM 355 C LEU A 24 31.966 3.160 9.298 1.00 62.15 C ATOM 356 O LEU A 24 32.071 3.959 8.367 1.00 72.52 O ATOM 357 CB LEU A 24 30.038 2.009 8.196 1.00 62.35 C ATOM 358 CG LEU A 24 30.494 0.673 7.608 1.00 21.41 C ATOM 359 CD1 LEU A 24 32.008 0.642 7.462 1.00 14.43 C ATOM 360 CD2 LEU A 24 30.017 -0.482 8.476 1.00 30.35 C ATOM 0 H LEU A 24 29.356 4.016 9.818 1.00 31.21 H new ATOM 0 HA LEU A 24 30.889 1.499 10.103 1.00 70.02 H new ATOM 0 HB2 LEU A 24 28.955 1.978 8.319 1.00 62.35 H new ATOM 0 HB3 LEU A 24 30.254 2.795 7.472 1.00 62.35 H new ATOM 0 HG LEU A 24 30.052 0.564 6.618 1.00 21.41 H new ATOM 0 HD11 LEU A 24 32.313 -0.316 7.042 1.00 14.43 H new ATOM 0 HD12 LEU A 24 32.326 1.447 6.799 1.00 14.43 H new ATOM 0 HD13 LEU A 24 32.471 0.774 8.440 1.00 14.43 H new ATOM 0 HD21 LEU A 24 30.351 -1.425 8.042 1.00 30.35 H new ATOM 0 HD22 LEU A 24 30.430 -0.378 9.479 1.00 30.35 H new ATOM 0 HD23 LEU A 24 28.928 -0.472 8.529 1.00 30.35 H new TER 372 LEU A 24