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+ -171:sc= -1.3 (180deg=-1.67) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.652 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 -140:sc= -0.767 USER MOD Single : A 18 HIS : no HD1:sc= -0.0112 X(o=-0.011,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.351 0.004 -1.738 1.00 61.14 N ATOM 2 CA MET A 1 2.782 0.269 -1.826 1.00 4.31 C ATOM 3 C MET A 1 3.588 -0.996 -1.550 1.00 71.42 C ATOM 4 O MET A 1 4.809 -1.015 -1.709 1.00 70.11 O ATOM 5 CB MET A 1 3.181 1.367 -0.837 1.00 73.31 C ATOM 6 CG MET A 1 4.592 1.891 -1.047 1.00 20.21 C ATOM 7 SD MET A 1 5.754 1.270 0.184 1.00 33.23 S ATOM 8 CE MET A 1 5.973 2.724 1.207 1.00 50.03 C ATOM 0 H1 MET A 1 0.823 0.834 -2.076 1.00 61.14 H new ATOM 0 H2 MET A 1 1.114 -0.821 -2.325 1.00 61.14 H new ATOM 0 H3 MET A 1 1.094 -0.190 -0.749 1.00 61.14 H new ATOM 0 HA MET A 1 3.002 0.605 -2.840 1.00 4.31 H new ATOM 0 HB2 MET A 1 2.478 2.195 -0.924 1.00 73.31 H new ATOM 0 HB3 MET A 1 3.094 0.980 0.178 1.00 73.31 H new ATOM 0 HG2 MET A 1 4.936 1.608 -2.042 1.00 20.21 H new ATOM 0 HG3 MET A 1 4.580 2.980 -1.012 1.00 20.21 H new ATOM 0 HE1 MET A 1 6.668 2.498 2.016 1.00 50.03 H new ATOM 0 HE2 MET A 1 6.373 3.538 0.602 1.00 50.03 H new ATOM 0 HE3 MET A 1 5.012 3.022 1.626 1.00 50.03 H new ATOM 18 N THR A 2 2.897 -2.054 -1.136 1.00 11.12 N ATOM 19 CA THR A 2 3.548 -3.323 -0.837 1.00 0.04 C ATOM 20 C THR A 2 3.276 -4.351 -1.928 1.00 73.44 C ATOM 21 O THR A 2 4.094 -5.236 -2.178 1.00 43.53 O ATOM 22 CB THR A 2 3.078 -3.890 0.516 1.00 20.41 C ATOM 23 OG1 THR A 2 3.793 -5.094 0.817 1.00 0.15 O ATOM 24 CG2 THR A 2 1.584 -4.174 0.494 1.00 33.30 C ATOM 0 H THR A 2 1.886 -2.057 -1.000 1.00 11.12 H new ATOM 0 HA THR A 2 4.619 -3.125 -0.788 1.00 0.04 H new ATOM 0 HB THR A 2 3.279 -3.146 1.287 1.00 20.41 H new ATOM 0 HG1 THR A 2 3.490 -5.448 1.679 1.00 0.15 H new ATOM 0 HG21 THR A 2 1.275 -4.574 1.460 1.00 33.30 H new ATOM 0 HG22 THR A 2 1.041 -3.250 0.293 1.00 33.30 H new ATOM 0 HG23 THR A 2 1.363 -4.902 -0.287 1.00 33.30 H new ATOM 32 N GLU A 3 2.121 -4.229 -2.576 1.00 2.11 N ATOM 33 CA GLU A 3 1.742 -5.149 -3.641 1.00 63.35 C ATOM 34 C GLU A 3 0.462 -4.686 -4.331 1.00 32.44 C ATOM 35 O GLU A 3 0.474 -4.323 -5.507 1.00 14.32 O ATOM 36 CB GLU A 3 1.552 -6.561 -3.083 1.00 10.04 C ATOM 37 CG GLU A 3 0.857 -7.508 -4.046 1.00 31.41 C ATOM 38 CD GLU A 3 0.876 -8.947 -3.565 1.00 40.54 C ATOM 39 OE1 GLU A 3 1.976 -9.534 -3.497 1.00 2.21 O ATOM 40 OE2 GLU A 3 -0.208 -9.485 -3.258 1.00 51.45 O ATOM 0 H GLU A 3 1.432 -3.502 -2.382 1.00 2.11 H new ATOM 0 HA GLU A 3 2.546 -5.163 -4.377 1.00 63.35 H new ATOM 0 HB2 GLU A 3 2.527 -6.973 -2.821 1.00 10.04 H new ATOM 0 HB3 GLU A 3 0.972 -6.503 -2.162 1.00 10.04 H new ATOM 0 HG2 GLU A 3 -0.176 -7.188 -4.182 1.00 31.41 H new ATOM 0 HG3 GLU A 3 1.341 -7.448 -5.021 1.00 31.41 H new ATOM 47 N TYR A 4 -0.641 -4.704 -3.590 1.00 3.40 N ATOM 48 CA TYR A 4 -1.930 -4.289 -4.129 1.00 53.14 C ATOM 49 C TYR A 4 -2.381 -2.969 -3.511 1.00 23.24 C ATOM 50 O TYR A 4 -3.198 -2.248 -4.083 1.00 44.51 O ATOM 51 CB TYR A 4 -2.984 -5.369 -3.877 1.00 65.11 C ATOM 52 CG TYR A 4 -2.871 -6.019 -2.516 1.00 43.44 C ATOM 53 CD1 TYR A 4 -3.141 -5.301 -1.358 1.00 22.44 C ATOM 54 CD2 TYR A 4 -2.495 -7.350 -2.390 1.00 22.42 C ATOM 55 CE1 TYR A 4 -3.038 -5.891 -0.112 1.00 52.35 C ATOM 56 CE2 TYR A 4 -2.391 -7.948 -1.149 1.00 31.42 C ATOM 57 CZ TYR A 4 -2.663 -7.214 -0.013 1.00 73.42 C ATOM 58 OH TYR A 4 -2.561 -7.806 1.225 1.00 13.53 O ATOM 0 H TYR A 4 -0.668 -5.002 -2.615 1.00 3.40 H new ATOM 0 HA TYR A 4 -1.816 -4.146 -5.203 1.00 53.14 H new ATOM 0 HB2 TYR A 4 -3.976 -4.928 -3.979 1.00 65.11 H new ATOM 0 HB3 TYR A 4 -2.896 -6.137 -4.646 1.00 65.11 H new ATOM 0 HD1 TYR A 4 -3.436 -4.265 -1.432 1.00 22.44 H new ATOM 0 HD2 TYR A 4 -2.280 -7.927 -3.277 1.00 22.42 H new ATOM 0 HE1 TYR A 4 -3.250 -5.319 0.779 1.00 52.35 H new ATOM 0 HE2 TYR A 4 -2.098 -8.984 -1.069 1.00 31.42 H new ATOM 0 HH TYR A 4 -2.287 -8.741 1.119 1.00 13.53 H new ATOM 68 N LYS A 5 -1.841 -2.659 -2.337 1.00 33.35 N ATOM 69 CA LYS A 5 -2.184 -1.426 -1.638 1.00 20.20 C ATOM 70 C LYS A 5 -1.815 -0.206 -2.475 1.00 41.14 C ATOM 71 O LYS A 5 -2.312 0.896 -2.238 1.00 62.12 O ATOM 72 CB LYS A 5 -1.469 -1.366 -0.286 1.00 42.24 C ATOM 73 CG LYS A 5 -2.191 -2.118 0.818 1.00 63.20 C ATOM 74 CD LYS A 5 -1.213 -2.744 1.798 1.00 4.43 C ATOM 75 CE LYS A 5 -1.772 -2.756 3.212 1.00 33.45 C ATOM 76 NZ LYS A 5 -1.065 -3.739 4.080 1.00 75.22 N ATOM 0 H LYS A 5 -1.164 -3.245 -1.849 1.00 33.35 H new ATOM 0 HA LYS A 5 -3.261 -1.419 -1.473 1.00 20.20 H new ATOM 0 HB2 LYS A 5 -0.465 -1.776 -0.397 1.00 42.24 H new ATOM 0 HB3 LYS A 5 -1.356 -0.323 0.010 1.00 42.24 H new ATOM 0 HG2 LYS A 5 -2.855 -1.436 1.350 1.00 63.20 H new ATOM 0 HG3 LYS A 5 -2.817 -2.896 0.381 1.00 63.20 H new ATOM 0 HD2 LYS A 5 -0.987 -3.764 1.486 1.00 4.43 H new ATOM 0 HD3 LYS A 5 -0.275 -2.190 1.781 1.00 4.43 H new ATOM 0 HE2 LYS A 5 -1.684 -1.760 3.646 1.00 33.45 H new ATOM 0 HE3 LYS A 5 -2.834 -2.998 3.180 1.00 33.45 H new ATOM 0 HZ1 LYS A 5 -1.475 -3.717 5.035 1.00 75.22 H new ATOM 0 HZ2 LYS A 5 -1.170 -4.693 3.680 1.00 75.22 H new ATOM 0 HZ3 LYS A 5 -0.056 -3.494 4.131 1.00 75.22 H new ATOM 90 N LEU A 6 -0.942 -0.409 -3.456 1.00 71.20 N ATOM 91 CA LEU A 6 -0.508 0.675 -4.330 1.00 65.34 C ATOM 92 C LEU A 6 -1.542 0.944 -5.419 1.00 3.33 C ATOM 93 O LEU A 6 -1.519 1.991 -6.066 1.00 2.30 O ATOM 94 CB LEU A 6 0.841 0.334 -4.966 1.00 64.10 C ATOM 95 CG LEU A 6 0.880 -0.935 -5.818 1.00 25.20 C ATOM 96 CD1 LEU A 6 0.832 -0.587 -7.297 1.00 52.35 C ATOM 97 CD2 LEU A 6 2.125 -1.752 -5.501 1.00 73.13 C ATOM 0 H LEU A 6 -0.521 -1.314 -3.666 1.00 71.20 H new ATOM 0 HA LEU A 6 -0.401 1.576 -3.725 1.00 65.34 H new ATOM 0 HB2 LEU A 6 1.150 1.174 -5.588 1.00 64.10 H new ATOM 0 HB3 LEU A 6 1.581 0.237 -4.171 1.00 64.10 H new ATOM 0 HG LEU A 6 0.003 -1.537 -5.579 1.00 25.20 H new ATOM 0 HD11 LEU A 6 0.861 -1.503 -7.887 1.00 52.35 H new ATOM 0 HD12 LEU A 6 -0.088 -0.044 -7.513 1.00 52.35 H new ATOM 0 HD13 LEU A 6 1.689 0.036 -7.552 1.00 52.35 H new ATOM 0 HD21 LEU A 6 2.136 -2.652 -6.116 1.00 73.13 H new ATOM 0 HD22 LEU A 6 3.014 -1.157 -5.711 1.00 73.13 H new ATOM 0 HD23 LEU A 6 2.117 -2.033 -4.448 1.00 73.13 H new ATOM 109 N VAL A 7 -2.450 -0.007 -5.614 1.00 2.33 N ATOM 110 CA VAL A 7 -3.495 0.129 -6.621 1.00 50.31 C ATOM 111 C VAL A 7 -4.870 0.254 -5.973 1.00 45.05 C ATOM 112 O VAL A 7 -5.594 1.221 -6.211 1.00 31.44 O ATOM 113 CB VAL A 7 -3.502 -1.070 -7.588 1.00 11.41 C ATOM 114 CG1 VAL A 7 -4.620 -0.925 -8.610 1.00 24.34 C ATOM 115 CG2 VAL A 7 -2.153 -1.206 -8.277 1.00 43.30 C ATOM 0 H VAL A 7 -2.483 -0.880 -5.088 1.00 2.33 H new ATOM 0 HA VAL A 7 -3.277 1.038 -7.182 1.00 50.31 H new ATOM 0 HB VAL A 7 -3.684 -1.978 -7.013 1.00 11.41 H new ATOM 0 HG11 VAL A 7 -4.609 -1.781 -9.285 1.00 24.34 H new ATOM 0 HG12 VAL A 7 -5.580 -0.880 -8.095 1.00 24.34 H new ATOM 0 HG13 VAL A 7 -4.473 -0.010 -9.183 1.00 24.34 H new ATOM 0 HG21 VAL A 7 -2.176 -2.058 -8.956 1.00 43.30 H new ATOM 0 HG22 VAL A 7 -1.939 -0.298 -8.841 1.00 43.30 H new ATOM 0 HG23 VAL A 7 -1.376 -1.360 -7.528 1.00 43.30 H new ATOM 125 N VAL A 8 -5.223 -0.731 -5.153 1.00 41.34 N ATOM 126 CA VAL A 8 -6.510 -0.731 -4.469 1.00 54.03 C ATOM 127 C VAL A 8 -6.633 0.462 -3.528 1.00 22.11 C ATOM 128 O VAL A 8 -7.582 1.241 -3.616 1.00 3.22 O ATOM 129 CB VAL A 8 -6.719 -2.029 -3.666 1.00 41.50 C ATOM 130 CG1 VAL A 8 -8.066 -2.009 -2.960 1.00 72.23 C ATOM 131 CG2 VAL A 8 -6.601 -3.242 -4.575 1.00 75.34 C ATOM 0 H VAL A 8 -4.636 -1.539 -4.947 1.00 41.34 H new ATOM 0 HA VAL A 8 -7.278 -0.662 -5.240 1.00 54.03 H new ATOM 0 HB VAL A 8 -5.940 -2.096 -2.907 1.00 41.50 H new ATOM 0 HG11 VAL A 8 -8.196 -2.934 -2.398 1.00 72.23 H new ATOM 0 HG12 VAL A 8 -8.106 -1.161 -2.277 1.00 72.23 H new ATOM 0 HG13 VAL A 8 -8.863 -1.918 -3.698 1.00 72.23 H new ATOM 0 HG21 VAL A 8 -6.751 -4.150 -3.991 1.00 75.34 H new ATOM 0 HG22 VAL A 8 -7.357 -3.185 -5.358 1.00 75.34 H new ATOM 0 HG23 VAL A 8 -5.610 -3.262 -5.028 1.00 75.34 H new ATOM 141 N VAL A 9 -5.666 0.599 -2.626 1.00 45.04 N ATOM 142 CA VAL A 9 -5.663 1.698 -1.669 1.00 14.34 C ATOM 143 C VAL A 9 -5.007 2.941 -2.260 1.00 32.13 C ATOM 144 O VAL A 9 -5.308 4.065 -1.859 1.00 24.40 O ATOM 145 CB VAL A 9 -4.929 1.311 -0.371 1.00 62.04 C ATOM 146 CG1 VAL A 9 -5.118 2.384 0.690 1.00 31.33 C ATOM 147 CG2 VAL A 9 -5.414 -0.040 0.132 1.00 64.22 C ATOM 0 H VAL A 9 -4.874 -0.038 -2.538 1.00 45.04 H new ATOM 0 HA VAL A 9 -6.705 1.917 -1.437 1.00 14.34 H new ATOM 0 HB VAL A 9 -3.863 1.232 -0.586 1.00 62.04 H new ATOM 0 HG11 VAL A 9 -4.592 2.093 1.599 1.00 31.33 H new ATOM 0 HG12 VAL A 9 -4.717 3.330 0.326 1.00 31.33 H new ATOM 0 HG13 VAL A 9 -6.180 2.499 0.906 1.00 31.33 H new ATOM 0 HG21 VAL A 9 -4.885 -0.298 1.050 1.00 64.22 H new ATOM 0 HG22 VAL A 9 -6.484 0.009 0.332 1.00 64.22 H new ATOM 0 HG23 VAL A 9 -5.221 -0.801 -0.624 1.00 64.22 H new ATOM 157 N GLY A 10 -4.109 2.731 -3.217 1.00 25.41 N ATOM 158 CA GLY A 10 -3.424 3.843 -3.849 1.00 4.23 C ATOM 159 C GLY A 10 -4.362 4.719 -4.655 1.00 2.20 C ATOM 160 O GLY A 10 -4.040 5.867 -4.962 1.00 61.53 O ATOM 0 H GLY A 10 -3.843 1.810 -3.566 1.00 25.41 H new ATOM 0 HA2 GLY A 10 -2.935 4.447 -3.084 1.00 4.23 H new ATOM 0 HA3 GLY A 10 -2.640 3.459 -4.501 1.00 4.23 H new ATOM 164 N ALA A 11 -5.525 4.177 -5.000 1.00 11.11 N ATOM 165 CA ALA A 11 -6.513 4.917 -5.775 1.00 41.31 C ATOM 166 C ALA A 11 -7.494 5.645 -4.862 1.00 70.04 C ATOM 167 O ALA A 11 -8.090 6.649 -5.250 1.00 2.10 O ATOM 168 CB ALA A 11 -7.258 3.980 -6.713 1.00 71.54 C ATOM 0 H ALA A 11 -5.806 3.228 -4.755 1.00 11.11 H new ATOM 0 HA ALA A 11 -5.987 5.664 -6.369 1.00 41.31 H new ATOM 0 HB1 ALA A 11 -7.993 4.546 -7.285 1.00 71.54 H new ATOM 0 HB2 ALA A 11 -6.550 3.510 -7.396 1.00 71.54 H new ATOM 0 HB3 ALA A 11 -7.766 3.211 -6.131 1.00 71.54 H new ATOM 174 N GLY A 12 -7.658 5.131 -3.647 1.00 62.31 N ATOM 175 CA GLY A 12 -8.569 5.744 -2.699 1.00 2.34 C ATOM 176 C GLY A 12 -9.153 4.741 -1.724 1.00 1.33 C ATOM 177 O GLY A 12 -9.648 5.114 -0.661 1.00 74.01 O ATOM 0 H GLY A 12 -7.176 4.301 -3.302 1.00 62.31 H new ATOM 0 HA2 GLY A 12 -8.043 6.521 -2.144 1.00 2.34 H new ATOM 0 HA3 GLY A 12 -9.379 6.232 -3.242 1.00 2.34 H new ATOM 181 N GLY A 13 -9.096 3.463 -2.087 1.00 14.34 N ATOM 182 CA GLY A 13 -9.629 2.424 -1.226 1.00 34.52 C ATOM 183 C GLY A 13 -10.854 1.753 -1.817 1.00 23.24 C ATOM 184 O GLY A 13 -11.985 2.138 -1.521 1.00 20.22 O ATOM 0 H GLY A 13 -8.690 3.129 -2.961 1.00 14.34 H new ATOM 0 HA2 GLY A 13 -8.859 1.674 -1.047 1.00 34.52 H new ATOM 0 HA3 GLY A 13 -9.886 2.855 -0.258 1.00 34.52 H new ATOM 188 N VAL A 14 -10.628 0.747 -2.656 1.00 55.11 N ATOM 189 CA VAL A 14 -11.722 0.021 -3.291 1.00 13.53 C ATOM 190 C VAL A 14 -12.428 -0.891 -2.294 1.00 21.01 C ATOM 191 O VAL A 14 -13.646 -1.056 -2.342 1.00 11.24 O ATOM 192 CB VAL A 14 -11.222 -0.823 -4.478 1.00 3.13 C ATOM 193 CG1 VAL A 14 -12.394 -1.428 -5.235 1.00 21.35 C ATOM 194 CG2 VAL A 14 -10.357 0.020 -5.403 1.00 61.31 C ATOM 0 H VAL A 14 -9.698 0.416 -2.912 1.00 55.11 H new ATOM 0 HA VAL A 14 -12.426 0.768 -3.658 1.00 13.53 H new ATOM 0 HB VAL A 14 -10.612 -1.639 -4.090 1.00 3.13 H new ATOM 0 HG11 VAL A 14 -12.021 -2.021 -6.070 1.00 21.35 H new ATOM 0 HG12 VAL A 14 -12.969 -2.067 -4.565 1.00 21.35 H new ATOM 0 HG13 VAL A 14 -13.033 -0.630 -5.613 1.00 21.35 H new ATOM 0 HG21 VAL A 14 -10.012 -0.592 -6.236 1.00 61.31 H new ATOM 0 HG22 VAL A 14 -10.941 0.857 -5.785 1.00 61.31 H new ATOM 0 HG23 VAL A 14 -9.497 0.400 -4.851 1.00 61.31 H new ATOM 204 N GLY A 15 -11.653 -1.482 -1.390 1.00 21.43 N ATOM 205 CA GLY A 15 -12.221 -2.371 -0.393 1.00 71.31 C ATOM 206 C GLY A 15 -11.771 -3.807 -0.573 1.00 61.40 C ATOM 207 O GLY A 15 -12.408 -4.734 -0.071 1.00 54.34 O ATOM 0 H GLY A 15 -10.642 -1.361 -1.330 1.00 21.43 H new ATOM 0 HA2 GLY A 15 -11.936 -2.026 0.601 1.00 71.31 H new ATOM 0 HA3 GLY A 15 -13.309 -2.325 -0.447 1.00 71.31 H new ATOM 211 N LYS A 16 -10.670 -3.995 -1.292 1.00 43.15 N ATOM 212 CA LYS A 16 -10.134 -5.328 -1.539 1.00 22.32 C ATOM 213 C LYS A 16 -8.905 -5.589 -0.673 1.00 71.34 C ATOM 214 O LYS A 16 -8.778 -6.650 -0.062 1.00 75.45 O ATOM 215 CB LYS A 16 -9.773 -5.490 -3.017 1.00 72.42 C ATOM 216 CG LYS A 16 -10.841 -4.972 -3.964 1.00 55.22 C ATOM 217 CD LYS A 16 -12.146 -5.735 -3.805 1.00 1.51 C ATOM 218 CE LYS A 16 -13.316 -4.793 -3.561 1.00 63.43 C ATOM 219 NZ LYS A 16 -14.571 -5.535 -3.259 1.00 60.51 N ATOM 0 H LYS A 16 -10.131 -3.240 -1.715 1.00 43.15 H new ATOM 0 HA LYS A 16 -10.903 -6.055 -1.278 1.00 22.32 H new ATOM 0 HB2 LYS A 16 -8.839 -4.964 -3.214 1.00 72.42 H new ATOM 0 HB3 LYS A 16 -9.595 -6.545 -3.225 1.00 72.42 H new ATOM 0 HG2 LYS A 16 -11.013 -3.912 -3.775 1.00 55.22 H new ATOM 0 HG3 LYS A 16 -10.490 -5.060 -4.992 1.00 55.22 H new ATOM 0 HD2 LYS A 16 -12.334 -6.327 -4.701 1.00 1.51 H new ATOM 0 HD3 LYS A 16 -12.061 -6.434 -2.973 1.00 1.51 H new ATOM 0 HE2 LYS A 16 -13.079 -4.127 -2.731 1.00 63.43 H new ATOM 0 HE3 LYS A 16 -13.467 -4.166 -4.440 1.00 63.43 H new ATOM 0 HZ1 LYS A 16 -15.344 -4.858 -3.099 1.00 60.51 H new ATOM 0 HZ2 LYS A 16 -14.811 -6.152 -4.061 1.00 60.51 H new ATOM 0 HZ3 LYS A 16 -14.435 -6.114 -2.406 1.00 60.51 H new ATOM 233 N SER A 17 -8.003 -4.614 -0.625 1.00 31.22 N ATOM 234 CA SER A 17 -6.783 -4.740 0.164 1.00 13.23 C ATOM 235 C SER A 17 -7.105 -5.139 1.601 1.00 24.32 C ATOM 236 O SER A 17 -6.310 -5.806 2.265 1.00 3.42 O ATOM 237 CB SER A 17 -6.004 -3.423 0.151 1.00 32.20 C ATOM 238 OG SER A 17 -4.915 -3.466 1.057 1.00 51.14 O ATOM 0 H SER A 17 -8.094 -3.728 -1.123 1.00 31.22 H new ATOM 0 HA SER A 17 -6.169 -5.522 -0.283 1.00 13.23 H new ATOM 0 HB2 SER A 17 -5.636 -3.224 -0.856 1.00 32.20 H new ATOM 0 HB3 SER A 17 -6.669 -2.601 0.415 1.00 32.20 H new ATOM 0 HG SER A 17 -4.836 -2.603 1.515 1.00 51.14 H new ATOM 244 N HIS A 18 -8.276 -4.727 2.076 1.00 60.14 N ATOM 245 CA HIS A 18 -8.704 -5.042 3.434 1.00 52.21 C ATOM 246 C HIS A 18 -8.729 -6.550 3.660 1.00 22.50 C ATOM 247 O HIS A 18 -8.435 -7.029 4.756 1.00 75.24 O ATOM 248 CB HIS A 18 -10.088 -4.451 3.705 1.00 73.24 C ATOM 249 CG HIS A 18 -10.144 -2.962 3.553 1.00 73.34 C ATOM 250 ND1 HIS A 18 -9.021 -2.162 3.562 1.00 74.12 N ATOM 251 CD2 HIS A 18 -11.197 -2.128 3.385 1.00 34.52 C ATOM 252 CE1 HIS A 18 -9.381 -0.900 3.408 1.00 34.34 C ATOM 253 NE2 HIS A 18 -10.697 -0.853 3.298 1.00 2.35 N ATOM 0 H HIS A 18 -8.945 -4.174 1.540 1.00 60.14 H new ATOM 0 HA HIS A 18 -7.987 -4.601 4.126 1.00 52.21 H new ATOM 0 HB2 HIS A 18 -10.808 -4.905 3.023 1.00 73.24 H new ATOM 0 HB3 HIS A 18 -10.396 -4.717 4.716 1.00 73.24 H new ATOM 0 HD2 HIS A 18 -12.237 -2.413 3.330 1.00 34.52 H new ATOM 0 HE1 HIS A 18 -8.713 -0.052 3.377 1.00 34.34 H new ATOM 0 HE2 HIS A 18 -11.251 -0.006 3.169 1.00 2.35 H new ATOM 261 N VAL A 19 -9.081 -7.295 2.617 1.00 54.24 N ATOM 262 CA VAL A 19 -9.144 -8.749 2.701 1.00 30.02 C ATOM 263 C VAL A 19 -7.797 -9.334 3.110 1.00 20.32 C ATOM 264 O VAL A 19 -7.693 -10.035 4.117 1.00 13.21 O ATOM 265 CB VAL A 19 -9.576 -9.371 1.360 1.00 63.21 C ATOM 266 CG1 VAL A 19 -9.618 -10.888 1.464 1.00 61.12 C ATOM 267 CG2 VAL A 19 -10.926 -8.820 0.928 1.00 72.32 C ATOM 0 H VAL A 19 -9.327 -6.915 1.703 1.00 54.24 H new ATOM 0 HA VAL A 19 -9.888 -8.990 3.460 1.00 30.02 H new ATOM 0 HB VAL A 19 -8.841 -9.103 0.601 1.00 63.21 H new ATOM 0 HG11 VAL A 19 -9.925 -11.310 0.507 1.00 61.12 H new ATOM 0 HG12 VAL A 19 -8.628 -11.262 1.725 1.00 61.12 H new ATOM 0 HG13 VAL A 19 -10.331 -11.180 2.235 1.00 61.12 H new ATOM 0 HG21 VAL A 19 -11.216 -9.270 -0.021 1.00 72.32 H new ATOM 0 HG22 VAL A 19 -11.674 -9.056 1.685 1.00 72.32 H new ATOM 0 HG23 VAL A 19 -10.857 -7.739 0.811 1.00 72.32 H new ATOM 277 N TRP A 20 -6.768 -9.042 2.323 1.00 10.12 N ATOM 278 CA TRP A 20 -5.426 -9.539 2.604 1.00 61.10 C ATOM 279 C TRP A 20 -4.610 -8.502 3.367 1.00 45.42 C ATOM 280 O TRP A 20 -3.772 -8.846 4.200 1.00 24.34 O ATOM 281 CB TRP A 20 -4.714 -9.909 1.302 1.00 71.33 C ATOM 282 CG TRP A 20 -5.535 -10.785 0.404 1.00 13.31 C ATOM 283 CD1 TRP A 20 -6.374 -10.378 -0.594 1.00 1.10 C ATOM 284 CD2 TRP A 20 -5.597 -12.215 0.425 1.00 52.01 C ATOM 285 NE1 TRP A 20 -6.954 -11.469 -1.195 1.00 24.10 N ATOM 286 CE2 TRP A 20 -6.493 -12.608 -0.589 1.00 1.11 C ATOM 287 CE3 TRP A 20 -4.982 -13.202 1.199 1.00 1.14 C ATOM 288 CZ2 TRP A 20 -6.787 -13.944 -0.845 1.00 31.52 C ATOM 289 CZ3 TRP A 20 -5.275 -14.528 0.944 1.00 32.04 C ATOM 290 CH2 TRP A 20 -6.170 -14.890 -0.071 1.00 54.21 C ATOM 0 H TRP A 20 -6.837 -8.464 1.486 1.00 10.12 H new ATOM 0 HA TRP A 20 -5.518 -10.430 3.225 1.00 61.10 H new ATOM 0 HB2 TRP A 20 -4.453 -8.996 0.767 1.00 71.33 H new ATOM 0 HB3 TRP A 20 -3.780 -10.418 1.539 1.00 71.33 H new ATOM 0 HD1 TRP A 20 -6.555 -9.350 -0.870 1.00 1.10 H new ATOM 0 HE1 TRP A 20 -7.620 -11.436 -1.967 1.00 24.10 H new ATOM 0 HE3 TRP A 20 -4.290 -12.933 1.983 1.00 1.14 H new ATOM 0 HZ2 TRP A 20 -7.477 -14.225 -1.627 1.00 31.52 H new ATOM 0 HZ3 TRP A 20 -4.806 -15.299 1.538 1.00 32.04 H new ATOM 0 HH2 TRP A 20 -6.377 -15.935 -0.246 1.00 54.21 H new TER 301 TRP A 20