USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 152 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -152:sc= -2.11 (180deg=-3.42!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.241 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -107:sc= 1.06 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.095 0.254 0.457 1.00 5.01 N ATOM 2 CA MET A 1 1.958 0.328 -0.717 1.00 14.32 C ATOM 3 C MET A 1 3.097 -0.681 -0.619 1.00 71.33 C ATOM 4 O MET A 1 4.270 -0.323 -0.736 1.00 35.51 O ATOM 5 CB MET A 1 2.524 1.741 -0.871 1.00 62.02 C ATOM 6 CG MET A 1 3.207 1.979 -2.208 1.00 52.14 C ATOM 7 SD MET A 1 4.333 3.386 -2.172 1.00 45.42 S ATOM 8 CE MET A 1 3.306 4.661 -2.898 1.00 11.53 C ATOM 0 H1 MET A 1 0.132 0.551 0.199 1.00 5.01 H new ATOM 0 H2 MET A 1 1.073 -0.724 0.810 1.00 5.01 H new ATOM 0 H3 MET A 1 1.464 0.882 1.199 1.00 5.01 H new ATOM 0 HA MET A 1 1.358 0.087 -1.594 1.00 14.32 H new ATOM 0 HB2 MET A 1 1.716 2.462 -0.752 1.00 62.02 H new ATOM 0 HB3 MET A 1 3.238 1.927 -0.069 1.00 62.02 H new ATOM 0 HG2 MET A 1 3.759 1.084 -2.494 1.00 52.14 H new ATOM 0 HG3 MET A 1 2.450 2.144 -2.974 1.00 52.14 H new ATOM 0 HE1 MET A 1 3.865 5.596 -2.944 1.00 11.53 H new ATOM 0 HE2 MET A 1 3.013 4.363 -3.905 1.00 11.53 H new ATOM 0 HE3 MET A 1 2.414 4.801 -2.287 1.00 11.53 H new ATOM 18 N THR A 2 2.745 -1.945 -0.404 1.00 61.24 N ATOM 19 CA THR A 2 3.738 -3.006 -0.290 1.00 32.02 C ATOM 20 C THR A 2 3.561 -4.046 -1.391 1.00 2.35 C ATOM 21 O THR A 2 4.525 -4.681 -1.816 1.00 60.14 O ATOM 22 CB THR A 2 3.656 -3.706 1.080 1.00 63.22 C ATOM 23 OG1 THR A 2 4.774 -4.585 1.248 1.00 22.01 O ATOM 24 CG2 THR A 2 2.361 -4.494 1.209 1.00 64.14 C ATOM 0 H THR A 2 1.779 -2.259 -0.305 1.00 61.24 H new ATOM 0 HA THR A 2 4.716 -2.536 -0.392 1.00 32.02 H new ATOM 0 HB THR A 2 3.676 -2.941 1.856 1.00 63.22 H new ATOM 0 HG1 THR A 2 4.716 -5.025 2.122 1.00 22.01 H new ATOM 0 HG21 THR A 2 2.326 -4.979 2.184 1.00 64.14 H new ATOM 0 HG22 THR A 2 1.512 -3.818 1.110 1.00 64.14 H new ATOM 0 HG23 THR A 2 2.316 -5.251 0.426 1.00 64.14 H new ATOM 32 N GLU A 3 2.324 -4.213 -1.847 1.00 70.02 N ATOM 33 CA GLU A 3 2.023 -5.177 -2.899 1.00 54.32 C ATOM 34 C GLU A 3 0.791 -4.749 -3.692 1.00 35.52 C ATOM 35 O GLU A 3 0.884 -4.415 -4.873 1.00 60.31 O ATOM 36 CB GLU A 3 1.800 -6.567 -2.300 1.00 1.23 C ATOM 37 CG GLU A 3 1.176 -7.555 -3.270 1.00 71.41 C ATOM 38 CD GLU A 3 2.044 -7.805 -4.488 1.00 41.41 C ATOM 39 OE1 GLU A 3 3.173 -8.311 -4.318 1.00 0.24 O ATOM 40 OE2 GLU A 3 1.595 -7.493 -5.611 1.00 63.50 O ATOM 0 H GLU A 3 1.515 -3.694 -1.505 1.00 70.02 H new ATOM 0 HA GLU A 3 2.876 -5.215 -3.577 1.00 54.32 H new ATOM 0 HB2 GLU A 3 2.756 -6.963 -1.956 1.00 1.23 H new ATOM 0 HB3 GLU A 3 1.158 -6.477 -1.423 1.00 1.23 H new ATOM 0 HG2 GLU A 3 0.997 -8.499 -2.756 1.00 71.41 H new ATOM 0 HG3 GLU A 3 0.205 -7.179 -3.592 1.00 71.41 H new ATOM 47 N TYR A 4 -0.363 -4.764 -3.033 1.00 51.34 N ATOM 48 CA TYR A 4 -1.615 -4.381 -3.676 1.00 44.02 C ATOM 49 C TYR A 4 -2.101 -3.030 -3.160 1.00 73.31 C ATOM 50 O TYR A 4 -2.882 -2.344 -3.820 1.00 43.03 O ATOM 51 CB TYR A 4 -2.684 -5.448 -3.434 1.00 1.55 C ATOM 52 CG TYR A 4 -2.662 -6.019 -2.034 1.00 70.40 C ATOM 53 CD1 TYR A 4 -3.002 -5.237 -0.937 1.00 72.52 C ATOM 54 CD2 TYR A 4 -2.302 -7.343 -1.809 1.00 11.52 C ATOM 55 CE1 TYR A 4 -2.983 -5.756 0.343 1.00 2.21 C ATOM 56 CE2 TYR A 4 -2.281 -7.870 -0.532 1.00 53.21 C ATOM 57 CZ TYR A 4 -2.622 -7.072 0.541 1.00 61.34 C ATOM 58 OH TYR A 4 -2.603 -7.593 1.814 1.00 2.23 O ATOM 0 H TYR A 4 -0.457 -5.037 -2.055 1.00 51.34 H new ATOM 0 HA TYR A 4 -1.433 -4.296 -4.747 1.00 44.02 H new ATOM 0 HB2 TYR A 4 -3.666 -5.017 -3.626 1.00 1.55 H new ATOM 0 HB3 TYR A 4 -2.546 -6.258 -4.150 1.00 1.55 H new ATOM 0 HD1 TYR A 4 -3.286 -4.206 -1.088 1.00 72.52 H new ATOM 0 HD2 TYR A 4 -2.034 -7.970 -2.647 1.00 11.52 H new ATOM 0 HE1 TYR A 4 -3.250 -5.134 1.185 1.00 2.21 H new ATOM 0 HE2 TYR A 4 -1.999 -8.901 -0.374 1.00 53.21 H new ATOM 0 HH TYR A 4 -2.328 -8.533 1.779 1.00 2.23 H new ATOM 68 N LYS A 5 -1.634 -2.654 -1.975 1.00 20.15 N ATOM 69 CA LYS A 5 -2.018 -1.385 -1.368 1.00 30.13 C ATOM 70 C LYS A 5 -1.484 -0.210 -2.180 1.00 54.24 C ATOM 71 O LYS A 5 -1.907 0.932 -1.992 1.00 31.34 O ATOM 72 CB LYS A 5 -1.496 -1.304 0.069 1.00 71.54 C ATOM 73 CG LYS A 5 -2.278 -2.162 1.049 1.00 43.12 C ATOM 74 CD LYS A 5 -1.394 -2.666 2.177 1.00 4.33 C ATOM 75 CE LYS A 5 -1.258 -1.631 3.284 1.00 54.12 C ATOM 76 NZ LYS A 5 -0.928 -2.259 4.593 1.00 10.21 N ATOM 0 H LYS A 5 -0.988 -3.210 -1.415 1.00 20.15 H new ATOM 0 HA LYS A 5 -3.107 -1.332 -1.356 1.00 30.13 H new ATOM 0 HB2 LYS A 5 -0.450 -1.611 0.085 1.00 71.54 H new ATOM 0 HB3 LYS A 5 -1.529 -0.266 0.401 1.00 71.54 H new ATOM 0 HG2 LYS A 5 -3.103 -1.583 1.463 1.00 43.12 H new ATOM 0 HG3 LYS A 5 -2.716 -3.010 0.522 1.00 43.12 H new ATOM 0 HD2 LYS A 5 -1.813 -3.585 2.586 1.00 4.33 H new ATOM 0 HD3 LYS A 5 -0.407 -2.913 1.785 1.00 4.33 H new ATOM 0 HE2 LYS A 5 -0.480 -0.915 3.018 1.00 54.12 H new ATOM 0 HE3 LYS A 5 -2.189 -1.071 3.374 1.00 54.12 H new ATOM 0 HZ1 LYS A 5 -0.844 -1.521 5.321 1.00 10.21 H new ATOM 0 HZ2 LYS A 5 -1.682 -2.923 4.859 1.00 10.21 H new ATOM 0 HZ3 LYS A 5 -0.027 -2.772 4.515 1.00 10.21 H new ATOM 90 N LEU A 6 -0.555 -0.496 -3.086 1.00 12.13 N ATOM 91 CA LEU A 6 0.035 0.538 -3.929 1.00 63.30 C ATOM 92 C LEU A 6 -0.827 0.793 -5.161 1.00 43.32 C ATOM 93 O LEU A 6 -0.681 1.815 -5.833 1.00 31.23 O ATOM 94 CB LEU A 6 1.447 0.131 -4.355 1.00 71.14 C ATOM 95 CG LEU A 6 1.558 -1.167 -5.156 1.00 23.22 C ATOM 96 CD1 LEU A 6 1.768 -0.868 -6.632 1.00 53.20 C ATOM 97 CD2 LEU A 6 2.691 -2.029 -4.619 1.00 25.34 C ATOM 0 H LEU A 6 -0.194 -1.435 -3.255 1.00 12.13 H new ATOM 0 HA LEU A 6 0.088 1.459 -3.349 1.00 63.30 H new ATOM 0 HB2 LEU A 6 1.873 0.939 -4.950 1.00 71.14 H new ATOM 0 HB3 LEU A 6 2.062 0.036 -3.460 1.00 71.14 H new ATOM 0 HG LEU A 6 0.624 -1.719 -5.048 1.00 23.22 H new ATOM 0 HD11 LEU A 6 1.845 -1.804 -7.186 1.00 53.20 H new ATOM 0 HD12 LEU A 6 0.924 -0.291 -7.010 1.00 53.20 H new ATOM 0 HD13 LEU A 6 2.686 -0.295 -6.760 1.00 53.20 H new ATOM 0 HD21 LEU A 6 2.756 -2.949 -5.201 1.00 25.34 H new ATOM 0 HD22 LEU A 6 3.631 -1.484 -4.697 1.00 25.34 H new ATOM 0 HD23 LEU A 6 2.499 -2.273 -3.574 1.00 25.34 H new ATOM 109 N VAL A 7 -1.727 -0.141 -5.452 1.00 4.03 N ATOM 110 CA VAL A 7 -2.615 -0.016 -6.601 1.00 41.31 C ATOM 111 C VAL A 7 -4.067 0.133 -6.160 1.00 63.41 C ATOM 112 O VAL A 7 -4.732 1.113 -6.495 1.00 63.12 O ATOM 113 CB VAL A 7 -2.496 -1.233 -7.538 1.00 10.24 C ATOM 114 CG1 VAL A 7 -3.456 -1.101 -8.710 1.00 14.42 C ATOM 115 CG2 VAL A 7 -1.064 -1.391 -8.026 1.00 51.21 C ATOM 0 H VAL A 7 -1.860 -0.993 -4.907 1.00 4.03 H new ATOM 0 HA VAL A 7 -2.309 0.880 -7.141 1.00 41.31 H new ATOM 0 HB VAL A 7 -2.766 -2.128 -6.978 1.00 10.24 H new ATOM 0 HG11 VAL A 7 -3.357 -1.970 -9.361 1.00 14.42 H new ATOM 0 HG12 VAL A 7 -4.479 -1.041 -8.338 1.00 14.42 H new ATOM 0 HG13 VAL A 7 -3.221 -0.198 -9.273 1.00 14.42 H new ATOM 0 HG21 VAL A 7 -0.998 -2.255 -8.687 1.00 51.21 H new ATOM 0 HG22 VAL A 7 -0.764 -0.495 -8.570 1.00 51.21 H new ATOM 0 HG23 VAL A 7 -0.402 -1.536 -7.172 1.00 51.21 H new ATOM 125 N VAL A 8 -4.553 -0.848 -5.405 1.00 52.44 N ATOM 126 CA VAL A 8 -5.927 -0.826 -4.916 1.00 65.02 C ATOM 127 C VAL A 8 -6.139 0.313 -3.926 1.00 14.40 C ATOM 128 O VAL A 8 -6.984 1.184 -4.137 1.00 33.34 O ATOM 129 CB VAL A 8 -6.302 -2.157 -4.238 1.00 61.34 C ATOM 130 CG1 VAL A 8 -7.731 -2.109 -3.721 1.00 55.22 C ATOM 131 CG2 VAL A 8 -6.115 -3.318 -5.204 1.00 44.41 C ATOM 0 H VAL A 8 -4.016 -1.667 -5.119 1.00 52.44 H new ATOM 0 HA VAL A 8 -6.570 -0.674 -5.783 1.00 65.02 H new ATOM 0 HB VAL A 8 -5.638 -2.311 -3.387 1.00 61.34 H new ATOM 0 HG11 VAL A 8 -7.978 -3.058 -3.245 1.00 55.22 H new ATOM 0 HG12 VAL A 8 -7.828 -1.303 -2.994 1.00 55.22 H new ATOM 0 HG13 VAL A 8 -8.413 -1.932 -4.553 1.00 55.22 H new ATOM 0 HG21 VAL A 8 -6.385 -4.251 -4.708 1.00 44.41 H new ATOM 0 HG22 VAL A 8 -6.753 -3.173 -6.076 1.00 44.41 H new ATOM 0 HG23 VAL A 8 -5.073 -3.363 -5.521 1.00 44.41 H new ATOM 141 N VAL A 9 -5.367 0.302 -2.844 1.00 44.55 N ATOM 142 CA VAL A 9 -5.469 1.336 -1.821 1.00 41.13 C ATOM 143 C VAL A 9 -4.802 2.629 -2.277 1.00 63.24 C ATOM 144 O VAL A 9 -5.160 3.717 -1.828 1.00 71.44 O ATOM 145 CB VAL A 9 -4.828 0.880 -0.497 1.00 12.21 C ATOM 146 CG1 VAL A 9 -5.124 1.879 0.611 1.00 1.23 C ATOM 147 CG2 VAL A 9 -5.319 -0.509 -0.119 1.00 31.15 C ATOM 0 H VAL A 9 -4.664 -0.412 -2.653 1.00 44.55 H new ATOM 0 HA VAL A 9 -6.532 1.517 -1.659 1.00 41.13 H new ATOM 0 HB VAL A 9 -3.747 0.834 -0.633 1.00 12.21 H new ATOM 0 HG11 VAL A 9 -4.663 1.540 1.539 1.00 1.23 H new ATOM 0 HG12 VAL A 9 -4.719 2.854 0.340 1.00 1.23 H new ATOM 0 HG13 VAL A 9 -6.202 1.960 0.750 1.00 1.23 H new ATOM 0 HG21 VAL A 9 -4.856 -0.816 0.819 1.00 31.15 H new ATOM 0 HG22 VAL A 9 -6.402 -0.492 -0.001 1.00 31.15 H new ATOM 0 HG23 VAL A 9 -5.051 -1.216 -0.904 1.00 31.15 H new ATOM 157 N GLY A 10 -3.828 2.502 -3.174 1.00 31.40 N ATOM 158 CA GLY A 10 -3.126 3.668 -3.677 1.00 22.21 C ATOM 159 C GLY A 10 -4.045 4.629 -4.404 1.00 41.03 C ATOM 160 O GLY A 10 -3.710 5.799 -4.588 1.00 75.00 O ATOM 0 H GLY A 10 -3.513 1.612 -3.561 1.00 31.40 H new ATOM 0 HA2 GLY A 10 -2.647 4.186 -2.846 1.00 22.21 H new ATOM 0 HA3 GLY A 10 -2.333 3.347 -4.352 1.00 22.21 H new ATOM 164 N ALA A 11 -5.206 4.134 -4.821 1.00 1.31 N ATOM 165 CA ALA A 11 -6.176 4.958 -5.532 1.00 61.31 C ATOM 166 C ALA A 11 -7.170 5.593 -4.566 1.00 1.11 C ATOM 167 O ALA A 11 -7.695 6.675 -4.823 1.00 55.22 O ATOM 168 CB ALA A 11 -6.908 4.127 -6.576 1.00 14.52 C ATOM 0 H ALA A 11 -5.497 3.167 -4.679 1.00 1.31 H new ATOM 0 HA ALA A 11 -5.636 5.760 -6.035 1.00 61.31 H new ATOM 0 HB1 ALA A 11 -7.629 4.754 -7.100 1.00 14.52 H new ATOM 0 HB2 ALA A 11 -6.190 3.726 -7.291 1.00 14.52 H new ATOM 0 HB3 ALA A 11 -7.430 3.305 -6.086 1.00 14.52 H new ATOM 174 N GLY A 12 -7.424 4.912 -3.452 1.00 40.14 N ATOM 175 CA GLY A 12 -8.355 5.426 -2.465 1.00 73.30 C ATOM 176 C GLY A 12 -8.795 4.365 -1.476 1.00 31.41 C ATOM 177 O GLY A 12 -9.158 4.675 -0.342 1.00 52.22 O ATOM 0 H GLY A 12 -7.002 4.014 -3.216 1.00 40.14 H new ATOM 0 HA2 GLY A 12 -7.889 6.251 -1.925 1.00 73.30 H new ATOM 0 HA3 GLY A 12 -9.231 5.831 -2.972 1.00 73.30 H new ATOM 181 N GLY A 13 -8.764 3.107 -1.906 1.00 73.14 N ATOM 182 CA GLY A 13 -9.167 2.016 -1.039 1.00 32.34 C ATOM 183 C GLY A 13 -10.555 1.500 -1.362 1.00 73.23 C ATOM 184 O GLY A 13 -11.531 1.868 -0.708 1.00 2.31 O ATOM 0 H GLY A 13 -8.467 2.824 -2.840 1.00 73.14 H new ATOM 0 HA2 GLY A 13 -8.450 1.200 -1.129 1.00 32.34 H new ATOM 0 HA3 GLY A 13 -9.140 2.351 -0.002 1.00 32.34 H new ATOM 188 N VAL A 14 -10.646 0.645 -2.376 1.00 43.03 N ATOM 189 CA VAL A 14 -11.925 0.078 -2.786 1.00 62.13 C ATOM 190 C VAL A 14 -12.556 -0.728 -1.656 1.00 52.35 C ATOM 191 O VAL A 14 -13.768 -0.680 -1.448 1.00 23.12 O ATOM 192 CB VAL A 14 -11.767 -0.828 -4.022 1.00 2.01 C ATOM 193 CG1 VAL A 14 -13.128 -1.255 -4.549 1.00 34.34 C ATOM 194 CG2 VAL A 14 -10.966 -0.118 -5.103 1.00 74.35 C ATOM 0 H VAL A 14 -9.849 0.330 -2.929 1.00 43.03 H new ATOM 0 HA VAL A 14 -12.576 0.915 -3.039 1.00 62.13 H new ATOM 0 HB VAL A 14 -11.222 -1.724 -3.727 1.00 2.01 H new ATOM 0 HG11 VAL A 14 -12.996 -1.894 -5.422 1.00 34.34 H new ATOM 0 HG12 VAL A 14 -13.662 -1.805 -3.774 1.00 34.34 H new ATOM 0 HG13 VAL A 14 -13.703 -0.372 -4.829 1.00 34.34 H new ATOM 0 HG21 VAL A 14 -10.864 -0.772 -5.969 1.00 74.35 H new ATOM 0 HG22 VAL A 14 -11.482 0.796 -5.397 1.00 74.35 H new ATOM 0 HG23 VAL A 14 -9.977 0.132 -4.718 1.00 74.35 H new ATOM 204 N GLY A 15 -11.725 -1.468 -0.929 1.00 34.13 N ATOM 205 CA GLY A 15 -12.221 -2.274 0.172 1.00 5.10 C ATOM 206 C GLY A 15 -12.252 -3.753 -0.160 1.00 42.51 C ATOM 207 O GLY A 15 -12.944 -4.530 0.497 1.00 55.01 O ATOM 0 H GLY A 15 -10.718 -1.524 -1.082 1.00 34.13 H new ATOM 0 HA2 GLY A 15 -11.592 -2.114 1.047 1.00 5.10 H new ATOM 0 HA3 GLY A 15 -13.225 -1.943 0.437 1.00 5.10 H new ATOM 211 N LYS A 16 -11.501 -4.143 -1.184 1.00 61.23 N ATOM 212 CA LYS A 16 -11.445 -5.538 -1.604 1.00 63.42 C ATOM 213 C LYS A 16 -10.093 -6.156 -1.260 1.00 71.14 C ATOM 214 O LYS A 16 -10.024 -7.257 -0.714 1.00 0.22 O ATOM 215 CB LYS A 16 -11.701 -5.650 -3.109 1.00 23.42 C ATOM 216 CG LYS A 16 -12.887 -4.831 -3.587 1.00 32.35 C ATOM 217 CD LYS A 16 -14.196 -5.375 -3.039 1.00 55.33 C ATOM 218 CE LYS A 16 -14.985 -4.298 -2.310 1.00 32.13 C ATOM 219 NZ LYS A 16 -15.972 -3.632 -3.204 1.00 11.42 N ATOM 0 H LYS A 16 -10.922 -3.512 -1.739 1.00 61.23 H new ATOM 0 HA LYS A 16 -12.221 -6.084 -1.068 1.00 63.42 H new ATOM 0 HB2 LYS A 16 -10.808 -5.329 -3.646 1.00 23.42 H new ATOM 0 HB3 LYS A 16 -11.867 -6.697 -3.364 1.00 23.42 H new ATOM 0 HG2 LYS A 16 -12.764 -3.794 -3.275 1.00 32.35 H new ATOM 0 HG3 LYS A 16 -12.918 -4.835 -4.677 1.00 32.35 H new ATOM 0 HD2 LYS A 16 -14.795 -5.776 -3.856 1.00 55.33 H new ATOM 0 HD3 LYS A 16 -13.991 -6.201 -2.358 1.00 55.33 H new ATOM 0 HE2 LYS A 16 -15.505 -4.741 -1.461 1.00 32.13 H new ATOM 0 HE3 LYS A 16 -14.298 -3.553 -1.909 1.00 32.13 H new ATOM 0 HZ1 LYS A 16 -16.489 -2.905 -2.670 1.00 11.42 H new ATOM 0 HZ2 LYS A 16 -15.474 -3.187 -4.001 1.00 11.42 H new ATOM 0 HZ3 LYS A 16 -16.644 -4.338 -3.567 1.00 11.42 H new ATOM 233 N SER A 17 -9.021 -5.440 -1.583 1.00 1.30 N ATOM 234 CA SER A 17 -7.671 -5.919 -1.310 1.00 40.12 C ATOM 235 C SER A 17 -7.434 -6.049 0.191 1.00 21.43 C ATOM 236 O SER A 17 -6.584 -6.824 0.632 1.00 0.34 O ATOM 237 CB SER A 17 -6.637 -4.970 -1.921 1.00 33.54 C ATOM 238 OG SER A 17 -5.517 -5.685 -2.412 1.00 24.33 O ATOM 0 H SER A 17 -9.061 -4.526 -2.034 1.00 1.30 H new ATOM 0 HA SER A 17 -7.563 -6.904 -1.764 1.00 40.12 H new ATOM 0 HB2 SER A 17 -7.094 -4.402 -2.732 1.00 33.54 H new ATOM 0 HB3 SER A 17 -6.312 -4.249 -1.171 1.00 33.54 H new ATOM 0 HG SER A 17 -4.752 -5.543 -1.817 1.00 24.33 H new ATOM 244 N HIS A 18 -8.192 -5.286 0.972 1.00 22.03 N ATOM 245 CA HIS A 18 -8.066 -5.316 2.425 1.00 3.21 C ATOM 246 C HIS A 18 -8.224 -6.738 2.955 1.00 2.32 C ATOM 247 O HIS A 18 -7.697 -7.079 4.014 1.00 2.43 O ATOM 248 CB HIS A 18 -9.108 -4.401 3.068 1.00 55.44 C ATOM 249 CG HIS A 18 -8.773 -2.945 2.963 1.00 11.34 C ATOM 250 ND1 HIS A 18 -8.949 -2.213 1.808 1.00 10.41 N ATOM 251 CD2 HIS A 18 -8.271 -2.084 3.880 1.00 54.03 C ATOM 252 CE1 HIS A 18 -8.568 -0.965 2.018 1.00 73.12 C ATOM 253 NE2 HIS A 18 -8.153 -0.861 3.267 1.00 13.53 N ATOM 0 H HIS A 18 -8.900 -4.640 0.623 1.00 22.03 H new ATOM 0 HA HIS A 18 -7.070 -4.958 2.686 1.00 3.21 H new ATOM 0 HB2 HIS A 18 -10.075 -4.578 2.597 1.00 55.44 H new ATOM 0 HB3 HIS A 18 -9.213 -4.666 4.120 1.00 55.44 H new ATOM 0 HD2 HIS A 18 -8.012 -2.316 4.902 1.00 54.03 H new ATOM 0 HE1 HIS A 18 -8.592 -0.166 1.292 1.00 73.12 H new ATOM 0 HE2 HIS A 18 -7.802 -0.010 3.706 1.00 13.53 H new ATOM 261 N VAL A 19 -8.954 -7.564 2.212 1.00 44.51 N ATOM 262 CA VAL A 19 -9.181 -8.949 2.607 1.00 41.53 C ATOM 263 C VAL A 19 -7.866 -9.652 2.926 1.00 55.13 C ATOM 264 O VAL A 19 -7.823 -10.562 3.754 1.00 42.42 O ATOM 265 CB VAL A 19 -9.916 -9.733 1.504 1.00 61.13 C ATOM 266 CG1 VAL A 19 -10.113 -11.183 1.920 1.00 3.22 C ATOM 267 CG2 VAL A 19 -11.250 -9.076 1.182 1.00 62.40 C ATOM 0 H VAL A 19 -9.398 -7.298 1.333 1.00 44.51 H new ATOM 0 HA VAL A 19 -9.803 -8.926 3.502 1.00 41.53 H new ATOM 0 HB VAL A 19 -9.303 -9.719 0.603 1.00 61.13 H new ATOM 0 HG11 VAL A 19 -10.634 -11.721 1.128 1.00 3.22 H new ATOM 0 HG12 VAL A 19 -9.142 -11.646 2.096 1.00 3.22 H new ATOM 0 HG13 VAL A 19 -10.704 -11.222 2.835 1.00 3.22 H new ATOM 0 HG21 VAL A 19 -11.756 -9.643 0.401 1.00 62.40 H new ATOM 0 HG22 VAL A 19 -11.872 -9.057 2.077 1.00 62.40 H new ATOM 0 HG23 VAL A 19 -11.079 -8.056 0.837 1.00 62.40 H new ATOM 277 N TRP A 20 -6.798 -9.224 2.264 1.00 64.23 N ATOM 278 CA TRP A 20 -5.480 -9.813 2.477 1.00 34.22 C ATOM 279 C TRP A 20 -4.669 -8.987 3.470 1.00 74.53 C ATOM 280 O TRP A 20 -3.602 -9.408 3.917 1.00 41.14 O ATOM 281 CB TRP A 20 -4.727 -9.923 1.151 1.00 71.04 C ATOM 282 CG TRP A 20 -5.553 -10.509 0.045 1.00 1.53 C ATOM 283 CD1 TRP A 20 -6.329 -9.826 -0.847 1.00 73.34 C ATOM 284 CD2 TRP A 20 -5.686 -11.896 -0.283 1.00 4.23 C ATOM 285 NE1 TRP A 20 -6.937 -10.706 -1.711 1.00 23.04 N ATOM 286 CE2 TRP A 20 -6.557 -11.982 -1.386 1.00 14.51 C ATOM 287 CE3 TRP A 20 -5.151 -13.074 0.247 1.00 54.34 C ATOM 288 CZ2 TRP A 20 -6.906 -13.198 -1.966 1.00 30.31 C ATOM 289 CZ3 TRP A 20 -5.499 -14.281 -0.330 1.00 43.51 C ATOM 290 CH2 TRP A 20 -6.368 -14.336 -1.427 1.00 54.43 C ATOM 0 H TRP A 20 -6.818 -8.472 1.575 1.00 64.23 H new ATOM 0 HA TRP A 20 -5.618 -10.812 2.891 1.00 34.22 H new ATOM 0 HB2 TRP A 20 -4.384 -8.932 0.853 1.00 71.04 H new ATOM 0 HB3 TRP A 20 -3.838 -10.538 1.296 1.00 71.04 H new ATOM 0 HD1 TRP A 20 -6.448 -8.753 -0.870 1.00 73.34 H new ATOM 0 HE1 TRP A 20 -7.568 -10.451 -2.470 1.00 23.04 H new ATOM 0 HE3 TRP A 20 -4.478 -13.042 1.091 1.00 54.34 H new ATOM 0 HZ2 TRP A 20 -7.577 -13.242 -2.811 1.00 30.31 H new ATOM 0 HZ3 TRP A 20 -5.094 -15.198 0.072 1.00 43.51 H new ATOM 0 HH2 TRP A 20 -6.619 -15.295 -1.856 1.00 54.43 H new TER 301 TRP A 20