USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 158 hydrogens (13 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.0303 (180deg=-0.423) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.012 X(o=-0.012,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.663 0.525 1.125 1.00 25.35 N ATOM 2 CA GLY A 1 1.081 0.102 -0.199 1.00 10.44 C ATOM 3 C GLY A 1 1.009 1.225 -1.215 1.00 34.31 C ATOM 4 O GLY A 1 1.856 2.119 -1.225 1.00 15.12 O ATOM 0 H1 GLY A 1 0.730 -0.277 1.783 1.00 25.35 H new ATOM 0 H2 GLY A 1 1.280 1.295 1.454 1.00 25.35 H new ATOM 0 H3 GLY A 1 -0.321 0.861 1.088 1.00 25.35 H new ATOM 0 HA2 GLY A 1 2.102 -0.276 -0.151 1.00 10.44 H new ATOM 0 HA3 GLY A 1 0.451 -0.724 -0.529 1.00 10.44 H new ATOM 8 N LEU A 2 -0.004 1.179 -2.074 1.00 21.44 N ATOM 9 CA LEU A 2 -0.183 2.199 -3.101 1.00 31.03 C ATOM 10 C LEU A 2 -0.982 3.381 -2.561 1.00 35.52 C ATOM 11 O LEU A 2 -1.050 4.437 -3.189 1.00 42.13 O ATOM 12 CB LEU A 2 -0.890 1.605 -4.320 1.00 33.30 C ATOM 13 CG LEU A 2 -0.357 0.260 -4.816 1.00 12.11 C ATOM 14 CD1 LEU A 2 -1.098 -0.887 -4.147 1.00 21.41 C ATOM 15 CD2 LEU A 2 -0.477 0.164 -6.330 1.00 13.32 C ATOM 0 H LEU A 2 -0.714 0.446 -2.079 1.00 21.44 H new ATOM 0 HA LEU A 2 0.803 2.556 -3.399 1.00 31.03 H new ATOM 0 HB2 LEU A 2 -1.947 1.488 -4.081 1.00 33.30 H new ATOM 0 HB3 LEU A 2 -0.826 2.323 -5.138 1.00 33.30 H new ATOM 0 HG LEU A 2 0.698 0.188 -4.550 1.00 12.11 H new ATOM 0 HD11 LEU A 2 -0.705 -1.836 -4.512 1.00 21.41 H new ATOM 0 HD12 LEU A 2 -0.960 -0.829 -3.067 1.00 21.41 H new ATOM 0 HD13 LEU A 2 -2.160 -0.820 -4.381 1.00 21.41 H new ATOM 0 HD21 LEU A 2 -0.093 -0.800 -6.665 1.00 13.32 H new ATOM 0 HD22 LEU A 2 -1.524 0.258 -6.619 1.00 13.32 H new ATOM 0 HD23 LEU A 2 0.100 0.965 -6.792 1.00 13.32 H new ATOM 27 N PHE A 3 -1.585 3.195 -1.391 1.00 54.31 N ATOM 28 CA PHE A 3 -2.379 4.246 -0.765 1.00 53.33 C ATOM 29 C PHE A 3 -1.571 5.534 -0.635 1.00 21.24 C ATOM 30 O PHE A 3 -2.128 6.631 -0.619 1.00 62.32 O ATOM 31 CB PHE A 3 -2.866 3.795 0.613 1.00 35.40 C ATOM 32 CG PHE A 3 -4.263 3.241 0.603 1.00 24.35 C ATOM 33 CD1 PHE A 3 -4.659 2.342 -0.374 1.00 24.54 C ATOM 34 CD2 PHE A 3 -5.179 3.619 1.572 1.00 63.33 C ATOM 35 CE1 PHE A 3 -5.943 1.831 -0.385 1.00 2.00 C ATOM 36 CE2 PHE A 3 -6.464 3.111 1.566 1.00 54.14 C ATOM 37 CZ PHE A 3 -6.846 2.215 0.586 1.00 15.34 C ATOM 0 H PHE A 3 -1.539 2.327 -0.858 1.00 54.31 H new ATOM 0 HA PHE A 3 -3.242 4.442 -1.401 1.00 53.33 H new ATOM 0 HB2 PHE A 3 -2.186 3.036 1.000 1.00 35.40 H new ATOM 0 HB3 PHE A 3 -2.824 4.641 1.299 1.00 35.40 H new ATOM 0 HD1 PHE A 3 -3.956 2.037 -1.135 1.00 24.54 H new ATOM 0 HD2 PHE A 3 -4.885 4.319 2.341 1.00 63.33 H new ATOM 0 HE1 PHE A 3 -6.240 1.132 -1.153 1.00 2.00 H new ATOM 0 HE2 PHE A 3 -7.169 3.414 2.326 1.00 54.14 H new ATOM 0 HZ PHE A 3 -7.849 1.816 0.580 1.00 15.34 H new ATOM 47 N GLY A 4 -0.252 5.391 -0.540 1.00 73.21 N ATOM 48 CA GLY A 4 0.612 6.549 -0.411 1.00 42.32 C ATOM 49 C GLY A 4 1.144 7.027 -1.748 1.00 2.44 C ATOM 50 O GLY A 4 1.652 8.143 -1.859 1.00 4.23 O ATOM 0 H GLY A 4 0.233 4.494 -0.550 1.00 73.21 H new ATOM 0 HA2 GLY A 4 0.061 7.358 0.068 1.00 42.32 H new ATOM 0 HA3 GLY A 4 1.449 6.303 0.243 1.00 42.32 H new ATOM 54 N VAL A 5 1.029 6.181 -2.766 1.00 22.41 N ATOM 55 CA VAL A 5 1.503 6.522 -4.102 1.00 1.43 C ATOM 56 C VAL A 5 0.408 7.200 -4.917 1.00 15.43 C ATOM 57 O VAL A 5 0.637 8.234 -5.547 1.00 74.52 O ATOM 58 CB VAL A 5 1.994 5.274 -4.859 1.00 53.45 C ATOM 59 CG1 VAL A 5 2.669 5.672 -6.163 1.00 3.31 C ATOM 60 CG2 VAL A 5 2.937 4.459 -3.988 1.00 33.11 C ATOM 0 H VAL A 5 0.611 5.253 -2.691 1.00 22.41 H new ATOM 0 HA VAL A 5 2.337 7.212 -3.975 1.00 1.43 H new ATOM 0 HB VAL A 5 1.131 4.653 -5.099 1.00 53.45 H new ATOM 0 HG11 VAL A 5 3.010 4.777 -6.684 1.00 3.31 H new ATOM 0 HG12 VAL A 5 1.959 6.210 -6.791 1.00 3.31 H new ATOM 0 HG13 VAL A 5 3.523 6.315 -5.949 1.00 3.31 H new ATOM 0 HG21 VAL A 5 3.274 3.581 -4.539 1.00 33.11 H new ATOM 0 HG22 VAL A 5 3.798 5.069 -3.715 1.00 33.11 H new ATOM 0 HG23 VAL A 5 2.416 4.142 -3.085 1.00 33.11 H new ATOM 70 N LEU A 6 -0.784 6.613 -4.900 1.00 1.34 N ATOM 71 CA LEU A 6 -1.917 7.161 -5.637 1.00 34.20 C ATOM 72 C LEU A 6 -2.293 8.543 -5.111 1.00 64.34 C ATOM 73 O LEU A 6 -2.821 9.375 -5.848 1.00 1.23 O ATOM 74 CB LEU A 6 -3.119 6.220 -5.535 1.00 55.35 C ATOM 75 CG LEU A 6 -3.696 5.723 -6.861 1.00 71.43 C ATOM 76 CD1 LEU A 6 -3.771 4.204 -6.874 1.00 63.33 C ATOM 77 CD2 LEU A 6 -5.071 6.328 -7.106 1.00 3.12 C ATOM 0 H LEU A 6 -0.991 5.758 -4.384 1.00 1.34 H new ATOM 0 HA LEU A 6 -1.626 7.258 -6.683 1.00 34.20 H new ATOM 0 HB2 LEU A 6 -2.828 5.354 -4.941 1.00 55.35 H new ATOM 0 HB3 LEU A 6 -3.910 6.731 -4.986 1.00 55.35 H new ATOM 0 HG LEU A 6 -3.033 6.041 -7.665 1.00 71.43 H new ATOM 0 HD11 LEU A 6 -4.184 3.868 -7.825 1.00 63.33 H new ATOM 0 HD12 LEU A 6 -2.771 3.789 -6.746 1.00 63.33 H new ATOM 0 HD13 LEU A 6 -4.412 3.864 -6.060 1.00 63.33 H new ATOM 0 HD21 LEU A 6 -5.466 5.963 -8.054 1.00 3.12 H new ATOM 0 HD22 LEU A 6 -5.744 6.041 -6.298 1.00 3.12 H new ATOM 0 HD23 LEU A 6 -4.989 7.414 -7.141 1.00 3.12 H new ATOM 89 N ALA A 7 -2.014 8.780 -3.834 1.00 22.12 N ATOM 90 CA ALA A 7 -2.318 10.062 -3.211 1.00 11.11 C ATOM 91 C ALA A 7 -1.421 11.166 -3.760 1.00 25.12 C ATOM 92 O ALA A 7 -1.840 12.317 -3.885 1.00 23.20 O ATOM 93 CB ALA A 7 -2.172 9.963 -1.700 1.00 25.33 C ATOM 0 H ALA A 7 -1.578 8.101 -3.210 1.00 22.12 H new ATOM 0 HA ALA A 7 -3.351 10.317 -3.449 1.00 11.11 H new ATOM 0 HB1 ALA A 7 -2.402 10.928 -1.248 1.00 25.33 H new ATOM 0 HB2 ALA A 7 -2.860 9.209 -1.317 1.00 25.33 H new ATOM 0 HB3 ALA A 7 -1.149 9.681 -1.451 1.00 25.33 H new ATOM 99 N LYS A 8 -0.183 10.808 -4.086 1.00 10.43 N ATOM 100 CA LYS A 8 0.775 11.768 -4.622 1.00 71.11 C ATOM 101 C LYS A 8 0.277 12.356 -5.938 1.00 51.04 C ATOM 102 O LYS A 8 0.590 13.497 -6.278 1.00 15.43 O ATOM 103 CB LYS A 8 2.135 11.099 -4.832 1.00 60.34 C ATOM 104 CG LYS A 8 3.030 11.141 -3.606 1.00 10.21 C ATOM 105 CD LYS A 8 4.064 12.250 -3.709 1.00 22.35 C ATOM 106 CE LYS A 8 5.213 11.857 -4.625 1.00 54.34 C ATOM 107 NZ LYS A 8 5.154 12.578 -5.927 1.00 43.41 N ATOM 0 H LYS A 8 0.180 9.860 -3.988 1.00 10.43 H new ATOM 0 HA LYS A 8 0.883 12.578 -3.900 1.00 71.11 H new ATOM 0 HB2 LYS A 8 1.978 10.060 -5.121 1.00 60.34 H new ATOM 0 HB3 LYS A 8 2.646 11.587 -5.662 1.00 60.34 H new ATOM 0 HG2 LYS A 8 2.421 11.292 -2.715 1.00 10.21 H new ATOM 0 HG3 LYS A 8 3.534 10.182 -3.489 1.00 10.21 H new ATOM 0 HD2 LYS A 8 3.591 13.157 -4.086 1.00 22.35 H new ATOM 0 HD3 LYS A 8 4.451 12.481 -2.717 1.00 22.35 H new ATOM 0 HE2 LYS A 8 6.161 12.073 -4.132 1.00 54.34 H new ATOM 0 HE3 LYS A 8 5.184 10.782 -4.803 1.00 54.34 H new ATOM 0 HZ1 LYS A 8 6.105 12.617 -6.346 1.00 43.41 H new ATOM 0 HZ2 LYS A 8 4.512 12.076 -6.573 1.00 43.41 H new ATOM 0 HZ3 LYS A 8 4.804 13.545 -5.773 1.00 43.41 H new ATOM 121 N VAL A 9 -0.501 11.570 -6.676 1.00 61.10 N ATOM 122 CA VAL A 9 -1.044 12.014 -7.954 1.00 34.10 C ATOM 123 C VAL A 9 -2.039 13.153 -7.762 1.00 74.10 C ATOM 124 O VAL A 9 -2.187 14.014 -8.629 1.00 35.13 O ATOM 125 CB VAL A 9 -1.740 10.859 -8.700 1.00 0.54 C ATOM 126 CG1 VAL A 9 -2.214 11.318 -10.070 1.00 61.34 C ATOM 127 CG2 VAL A 9 -0.806 9.665 -8.821 1.00 60.11 C ATOM 0 H VAL A 9 -0.769 10.622 -6.410 1.00 61.10 H new ATOM 0 HA VAL A 9 -0.203 12.367 -8.550 1.00 34.10 H new ATOM 0 HB VAL A 9 -2.613 10.551 -8.125 1.00 0.54 H new ATOM 0 HG11 VAL A 9 -2.703 10.489 -10.582 1.00 61.34 H new ATOM 0 HG12 VAL A 9 -2.920 12.140 -9.954 1.00 61.34 H new ATOM 0 HG13 VAL A 9 -1.359 11.654 -10.657 1.00 61.34 H new ATOM 0 HG21 VAL A 9 -1.313 8.858 -9.350 1.00 60.11 H new ATOM 0 HG22 VAL A 9 0.087 9.956 -9.374 1.00 60.11 H new ATOM 0 HG23 VAL A 9 -0.522 9.323 -7.826 1.00 60.11 H new ATOM 137 N ALA A 10 -2.719 13.151 -6.620 1.00 52.30 N ATOM 138 CA ALA A 10 -3.699 14.186 -6.313 1.00 3.04 C ATOM 139 C ALA A 10 -3.014 15.496 -5.939 1.00 11.42 C ATOM 140 O ALA A 10 -3.625 16.563 -5.990 1.00 41.43 O ATOM 141 CB ALA A 10 -4.615 13.728 -5.188 1.00 74.31 C ATOM 0 H ALA A 10 -2.609 12.445 -5.892 1.00 52.30 H new ATOM 0 HA ALA A 10 -4.298 14.361 -7.206 1.00 3.04 H new ATOM 0 HB1 ALA A 10 -5.342 14.510 -4.969 1.00 74.31 H new ATOM 0 HB2 ALA A 10 -5.138 12.821 -5.491 1.00 74.31 H new ATOM 0 HB3 ALA A 10 -4.022 13.524 -4.296 1.00 74.31 H new ATOM 147 N ALA A 11 -1.743 15.408 -5.562 1.00 23.22 N ATOM 148 CA ALA A 11 -0.975 16.587 -5.181 1.00 32.25 C ATOM 149 C ALA A 11 -0.507 17.358 -6.410 1.00 10.32 C ATOM 150 O ALA A 11 0.024 18.463 -6.296 1.00 44.45 O ATOM 151 CB ALA A 11 0.215 16.187 -4.321 1.00 60.43 C ATOM 0 H ALA A 11 -1.223 14.532 -5.512 1.00 23.22 H new ATOM 0 HA ALA A 11 -1.625 17.241 -4.600 1.00 32.25 H new ATOM 0 HB1 ALA A 11 0.779 17.077 -4.044 1.00 60.43 H new ATOM 0 HB2 ALA A 11 -0.139 15.687 -3.420 1.00 60.43 H new ATOM 0 HB3 ALA A 11 0.858 15.510 -4.883 1.00 60.43 H new ATOM 157 N HIS A 12 -0.707 16.769 -7.584 1.00 61.23 N ATOM 158 CA HIS A 12 -0.305 17.401 -8.836 1.00 3.55 C ATOM 159 C HIS A 12 -1.351 18.413 -9.294 1.00 31.31 C ATOM 160 O HIS A 12 -2.510 18.230 -8.975 1.00 41.04 O ATOM 161 CB HIS A 12 -0.090 16.345 -9.920 1.00 12.02 C ATOM 162 CG HIS A 12 1.341 16.198 -10.338 1.00 35.54 C ATOM 163 ND1 HIS A 12 1.815 16.621 -11.561 1.00 53.22 N ATOM 164 CD2 HIS A 12 2.403 15.671 -9.686 1.00 24.23 C ATOM 165 CE1 HIS A 12 3.107 16.360 -11.645 1.00 30.15 C ATOM 166 NE2 HIS A 12 3.489 15.784 -10.519 1.00 70.51 N ATOM 0 H HIS A 12 -1.145 15.855 -7.695 1.00 61.23 H new ATOM 0 HA HIS A 12 0.633 17.928 -8.663 1.00 3.55 H new ATOM 0 HB2 HIS A 12 -0.454 15.384 -9.557 1.00 12.02 H new ATOM 0 HB3 HIS A 12 -0.690 16.604 -10.792 1.00 12.02 H new ATOM 0 HD2 HIS A 12 2.398 15.241 -8.695 1.00 24.23 H new ATOM 0 HE1 HIS A 12 3.743 16.580 -12.490 1.00 30.15 H new ATOM 0 HE2 HIS A 12 4.436 15.474 -10.303 1.00 70.51 H new HETATM 174 N I4G A 13 -0.831 19.598 -10.135 1.00 72.15 N HETATM 175 CB I4G A 13 0.587 19.759 -10.486 1.00 50.41 C HETATM 176 CG I4G A 13 1.335 20.644 -9.456 1.00 60.32 C HETATM 177 CD1 I4G A 13 2.671 19.996 -9.019 1.00 62.11 C HETATM 178 CD2 I4G A 13 1.607 22.035 -10.062 1.00 71.33 C HETATM 179 CA I4G A 13 -1.684 20.727 -10.548 1.00 60.45 C HETATM 180 C I4G A 13 -2.839 20.354 -11.445 1.00 71.33 C HETATM 181 O I4G A 13 -3.066 19.189 -11.772 1.00 75.21 O ATOM 193 N VAL A 14 -3.566 21.380 -11.875 1.00 41.33 N ATOM 194 CA VAL A 14 -4.696 21.192 -12.777 1.00 13.43 C ATOM 195 C VAL A 14 -4.503 21.974 -14.071 1.00 64.44 C ATOM 196 O VAL A 14 -5.396 22.029 -14.915 1.00 71.53 O ATOM 197 CB VAL A 14 -6.018 21.631 -12.118 1.00 60.14 C ATOM 198 CG1 VAL A 14 -6.086 23.147 -12.014 1.00 62.15 C ATOM 199 CG2 VAL A 14 -7.206 21.088 -12.897 1.00 75.13 C ATOM 0 H VAL A 14 -3.393 22.350 -11.613 1.00 41.33 H new ATOM 0 HA VAL A 14 -4.746 20.127 -13.004 1.00 13.43 H new ATOM 0 HB VAL A 14 -6.055 21.220 -11.109 1.00 60.14 H new ATOM 0 HG11 VAL A 14 -7.027 23.438 -11.546 1.00 62.15 H new ATOM 0 HG12 VAL A 14 -5.253 23.508 -11.410 1.00 62.15 H new ATOM 0 HG13 VAL A 14 -6.027 23.583 -13.011 1.00 62.15 H new ATOM 0 HG21 VAL A 14 -8.132 21.407 -12.418 1.00 75.13 H new ATOM 0 HG22 VAL A 14 -7.176 21.468 -13.918 1.00 75.13 H new ATOM 0 HG23 VAL A 14 -7.163 19.999 -12.914 1.00 75.13 H new ATOM 209 N GLY A 15 -3.327 22.577 -14.222 1.00 14.30 N ATOM 210 CA GLY A 15 -3.037 23.348 -15.417 1.00 62.41 C ATOM 211 C GLY A 15 -3.252 22.550 -16.688 1.00 21.52 C ATOM 212 O GLY A 15 -3.679 23.094 -17.706 1.00 21.34 O ATOM 0 H GLY A 15 -2.571 22.545 -13.538 1.00 14.30 H new ATOM 0 HA2 GLY A 15 -3.671 24.234 -15.437 1.00 62.41 H new ATOM 0 HA3 GLY A 15 -2.004 23.695 -15.380 1.00 62.41 H new ATOM 216 N ALA A 16 -2.954 21.256 -16.630 1.00 30.34 N ATOM 217 CA ALA A 16 -3.118 20.381 -17.784 1.00 44.55 C ATOM 218 C ALA A 16 -4.527 20.486 -18.357 1.00 11.20 C ATOM 219 O ALA A 16 -4.710 20.856 -19.517 1.00 62.02 O ATOM 220 CB ALA A 16 -2.806 18.942 -17.405 1.00 23.52 C ATOM 0 H ALA A 16 -2.598 20.790 -15.795 1.00 30.34 H new ATOM 0 HA ALA A 16 -2.416 20.702 -18.554 1.00 44.55 H new ATOM 0 HB1 ALA A 16 -2.933 18.300 -18.277 1.00 23.52 H new ATOM 0 HB2 ALA A 16 -1.777 18.874 -17.051 1.00 23.52 H new ATOM 0 HB3 ALA A 16 -3.484 18.619 -16.615 1.00 23.52 H new ATOM 226 N ILE A 17 -5.520 20.158 -17.537 1.00 24.01 N ATOM 227 CA ILE A 17 -6.912 20.216 -17.963 1.00 35.24 C ATOM 228 C ILE A 17 -7.299 21.628 -18.388 1.00 41.24 C ATOM 229 O ILE A 17 -7.960 21.821 -19.409 1.00 23.15 O ATOM 230 CB ILE A 17 -7.863 19.751 -16.843 1.00 40.04 C ATOM 231 CG1 ILE A 17 -7.446 18.371 -16.331 1.00 73.20 C ATOM 232 CG2 ILE A 17 -9.299 19.724 -17.345 1.00 40.42 C ATOM 233 CD1 ILE A 17 -8.326 17.849 -15.217 1.00 10.14 C ATOM 0 H ILE A 17 -5.386 19.849 -16.574 1.00 24.01 H new ATOM 0 HA ILE A 17 -7.009 19.543 -18.815 1.00 35.24 H new ATOM 0 HB ILE A 17 -7.801 20.459 -16.016 1.00 40.04 H new ATOM 0 HG12 ILE A 17 -7.465 17.664 -17.160 1.00 73.20 H new ATOM 0 HG13 ILE A 17 -6.416 18.420 -15.977 1.00 73.20 H new ATOM 0 HG21 ILE A 17 -9.959 19.394 -16.543 1.00 40.42 H new ATOM 0 HG22 ILE A 17 -9.591 20.724 -17.666 1.00 40.42 H new ATOM 0 HG23 ILE A 17 -9.378 19.035 -18.186 1.00 40.42 H new ATOM 0 HD11 ILE A 17 -7.972 16.867 -14.903 1.00 10.14 H new ATOM 0 HD12 ILE A 17 -8.288 18.536 -14.371 1.00 10.14 H new ATOM 0 HD13 ILE A 17 -9.353 17.768 -15.572 1.00 10.14 H new ATOM 245 N ALA A 18 -6.881 22.613 -17.600 1.00 44.24 N ATOM 246 CA ALA A 18 -7.179 24.009 -17.898 1.00 34.53 C ATOM 247 C ALA A 18 -6.604 24.417 -19.249 1.00 44.42 C ATOM 248 O ALA A 18 -7.110 25.331 -19.899 1.00 14.45 O ATOM 249 CB ALA A 18 -6.639 24.910 -16.797 1.00 75.12 C ATOM 0 H ALA A 18 -6.335 22.470 -16.750 1.00 44.24 H new ATOM 0 HA ALA A 18 -8.262 24.122 -17.946 1.00 34.53 H new ATOM 0 HB1 ALA A 18 -6.868 25.949 -17.032 1.00 75.12 H new ATOM 0 HB2 ALA A 18 -7.102 24.642 -15.848 1.00 75.12 H new ATOM 0 HB3 ALA A 18 -5.559 24.785 -16.722 1.00 75.12 H new ATOM 255 N GLU A 19 -5.542 23.735 -19.666 1.00 22.31 N ATOM 256 CA GLU A 19 -4.897 24.029 -20.940 1.00 41.31 C ATOM 257 C GLU A 19 -5.748 23.538 -22.107 1.00 55.33 C ATOM 258 O GLU A 19 -5.607 24.011 -23.236 1.00 23.52 O ATOM 259 CB GLU A 19 -3.512 23.382 -20.998 1.00 5.24 C ATOM 260 CG GLU A 19 -2.405 24.346 -21.393 1.00 14.14 C ATOM 261 CD GLU A 19 -1.521 23.799 -22.496 1.00 23.53 C ATOM 262 OE1 GLU A 19 -2.056 23.144 -23.415 1.00 53.51 O ATOM 263 OE2 GLU A 19 -0.294 24.023 -22.440 1.00 2.42 O ATOM 0 H GLU A 19 -5.110 22.975 -19.140 1.00 22.31 H new ATOM 0 HA GLU A 19 -4.789 25.111 -21.021 1.00 41.31 H new ATOM 0 HB2 GLU A 19 -3.279 22.955 -20.023 1.00 5.24 H new ATOM 0 HB3 GLU A 19 -3.535 22.557 -21.710 1.00 5.24 H new ATOM 0 HG2 GLU A 19 -2.847 25.287 -21.720 1.00 14.14 H new ATOM 0 HG3 GLU A 19 -1.793 24.568 -20.519 1.00 14.14 H new ATOM 270 N HIS A 20 -6.633 22.587 -21.827 1.00 73.44 N ATOM 271 CA HIS A 20 -7.508 22.031 -22.853 1.00 75.33 C ATOM 272 C HIS A 20 -8.840 22.775 -22.893 1.00 60.40 C ATOM 273 O HIS A 20 -9.501 22.829 -23.930 1.00 54.50 O ATOM 274 CB HIS A 20 -7.750 20.543 -22.596 1.00 64.14 C ATOM 275 CG HIS A 20 -6.604 19.671 -23.008 1.00 60.52 C ATOM 276 ND1 HIS A 20 -6.067 19.683 -24.278 1.00 42.41 N ATOM 277 CD2 HIS A 20 -5.891 18.756 -22.309 1.00 55.32 C ATOM 278 CE1 HIS A 20 -5.075 18.814 -24.343 1.00 24.51 C ATOM 279 NE2 HIS A 20 -4.947 18.238 -23.161 1.00 34.20 N ATOM 0 H HIS A 20 -6.763 22.185 -20.899 1.00 73.44 H new ATOM 0 HA HIS A 20 -7.016 22.150 -23.818 1.00 75.33 H new ATOM 0 HB2 HIS A 20 -7.947 20.393 -21.534 1.00 64.14 H new ATOM 0 HB3 HIS A 20 -8.645 20.231 -23.133 1.00 64.14 H new ATOM 0 HD2 HIS A 20 -6.038 18.484 -21.274 1.00 55.32 H new ATOM 0 HE1 HIS A 20 -4.471 18.609 -25.214 1.00 24.51 H new ATOM 0 HE2 HIS A 20 -4.259 17.525 -22.920 1.00 34.20 H new ATOM 287 N PHE A 21 -9.228 23.345 -21.757 1.00 44.01 N ATOM 288 CA PHE A 21 -10.481 24.084 -21.662 1.00 11.14 C ATOM 289 C PHE A 21 -10.279 25.548 -22.040 1.00 52.44 C ATOM 290 O PHE A 21 -11.189 26.232 -22.441 1.00 52.44 O ATOM 291 CB PHE A 21 -11.049 23.986 -20.244 1.00 60.23 C ATOM 292 CG PHE A 21 -12.040 22.871 -20.072 1.00 34.33 C ATOM 293 CD1 PHE A 21 -13.353 23.023 -20.488 1.00 33.23 C ATOM 294 CD2 PHE A 21 -11.659 21.670 -19.494 1.00 54.42 C ATOM 295 CE1 PHE A 21 -14.268 21.999 -20.329 1.00 64.43 C ATOM 296 CE2 PHE A 21 -12.569 20.642 -19.334 1.00 13.35 C ATOM 297 CZ PHE A 21 -13.875 20.806 -19.753 1.00 1.53 C ATOM 0 H PHE A 21 -8.693 23.309 -20.890 1.00 44.01 H new ATOM 0 HA PHE A 21 -11.189 23.640 -22.362 1.00 11.14 H new ATOM 0 HB2 PHE A 21 -10.228 23.844 -19.541 1.00 60.23 H new ATOM 0 HB3 PHE A 21 -11.528 24.931 -19.987 1.00 60.23 H new ATOM 0 HD1 PHE A 21 -13.665 23.952 -20.942 1.00 33.23 H new ATOM 0 HD2 PHE A 21 -10.639 21.536 -19.165 1.00 54.42 H new ATOM 0 HE1 PHE A 21 -15.289 22.131 -20.655 1.00 64.43 H new ATOM 0 HE2 PHE A 21 -12.259 19.711 -18.882 1.00 13.35 H new ATOM 0 HZ PHE A 21 -14.587 20.004 -19.631 1.00 1.53 H new HETATM 307 N NH2 A 22 -8.872 26.092 -21.883 1.00 25.14 N TER 310 NH2 A 22