USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.773 3.269 0.807 1.00 61.32 N ATOM 2 CA GLY A 1 -3.526 2.599 0.488 1.00 64.12 C ATOM 3 C GLY A 1 -2.615 3.450 -0.375 1.00 60.52 C ATOM 4 O GLY A 1 -2.451 4.645 -0.128 1.00 11.03 O ATOM 0 H1 GLY A 1 -5.360 2.647 1.398 1.00 61.32 H new ATOM 0 H2 GLY A 1 -4.572 4.149 1.324 1.00 61.32 H new ATOM 0 H3 GLY A 1 -5.282 3.493 -0.072 1.00 61.32 H new ATOM 0 HA2 GLY A 1 -3.009 2.341 1.412 1.00 64.12 H new ATOM 0 HA3 GLY A 1 -3.741 1.664 -0.029 1.00 64.12 H new ATOM 8 N LEU A 2 -2.019 2.833 -1.390 1.00 52.31 N ATOM 9 CA LEU A 2 -1.118 3.541 -2.293 1.00 10.54 C ATOM 10 C LEU A 2 -1.883 4.133 -3.472 1.00 41.32 C ATOM 11 O LEU A 2 -1.376 5.003 -4.181 1.00 0.33 O ATOM 12 CB LEU A 2 -0.027 2.597 -2.800 1.00 4.32 C ATOM 13 CG LEU A 2 0.498 1.574 -1.792 1.00 13.35 C ATOM 14 CD1 LEU A 2 -0.257 0.261 -1.922 1.00 73.31 C ATOM 15 CD2 LEU A 2 1.991 1.354 -1.983 1.00 3.44 C ATOM 0 H LEU A 2 -2.143 1.844 -1.608 1.00 52.31 H new ATOM 0 HA LEU A 2 -0.655 4.357 -1.738 1.00 10.54 H new ATOM 0 HB2 LEU A 2 -0.414 2.059 -3.665 1.00 4.32 H new ATOM 0 HB3 LEU A 2 0.813 3.198 -3.148 1.00 4.32 H new ATOM 0 HG LEU A 2 0.335 1.966 -0.788 1.00 13.35 H new ATOM 0 HD11 LEU A 2 0.130 -0.455 -1.197 1.00 73.31 H new ATOM 0 HD12 LEU A 2 -1.317 0.431 -1.734 1.00 73.31 H new ATOM 0 HD13 LEU A 2 -0.126 -0.136 -2.929 1.00 73.31 H new ATOM 0 HD21 LEU A 2 2.347 0.623 -1.257 1.00 3.44 H new ATOM 0 HD22 LEU A 2 2.178 0.985 -2.991 1.00 3.44 H new ATOM 0 HD23 LEU A 2 2.519 2.296 -1.838 1.00 3.44 H new ATOM 27 N PHE A 3 -3.107 3.657 -3.676 1.00 3.21 N ATOM 28 CA PHE A 3 -3.943 4.140 -4.769 1.00 23.11 C ATOM 29 C PHE A 3 -4.093 5.657 -4.709 1.00 50.34 C ATOM 30 O PHE A 3 -4.335 6.308 -5.725 1.00 5.42 O ATOM 31 CB PHE A 3 -5.321 3.477 -4.716 1.00 42.22 C ATOM 32 CG PHE A 3 -5.263 1.987 -4.541 1.00 63.51 C ATOM 33 CD1 PHE A 3 -4.233 1.249 -5.103 1.00 51.35 C ATOM 34 CD2 PHE A 3 -6.237 1.323 -3.814 1.00 34.32 C ATOM 35 CE1 PHE A 3 -4.178 -0.122 -4.944 1.00 61.55 C ATOM 36 CE2 PHE A 3 -6.187 -0.049 -3.651 1.00 72.00 C ATOM 37 CZ PHE A 3 -5.155 -0.772 -4.216 1.00 74.34 C ATOM 0 H PHE A 3 -3.542 2.937 -3.099 1.00 3.21 H new ATOM 0 HA PHE A 3 -3.457 3.878 -5.709 1.00 23.11 H new ATOM 0 HB2 PHE A 3 -5.892 3.909 -3.894 1.00 42.22 H new ATOM 0 HB3 PHE A 3 -5.861 3.706 -5.635 1.00 42.22 H new ATOM 0 HD1 PHE A 3 -3.465 1.752 -5.672 1.00 51.35 H new ATOM 0 HD2 PHE A 3 -7.046 1.884 -3.369 1.00 34.32 H new ATOM 0 HE1 PHE A 3 -3.371 -0.685 -5.389 1.00 61.55 H new ATOM 0 HE2 PHE A 3 -6.954 -0.554 -3.083 1.00 72.00 H new ATOM 0 HZ PHE A 3 -5.112 -1.844 -4.089 1.00 74.34 H new ATOM 47 N GLY A 4 -3.949 6.214 -3.510 1.00 64.14 N ATOM 48 CA GLY A 4 -4.072 7.650 -3.339 1.00 73.34 C ATOM 49 C GLY A 4 -2.734 8.358 -3.403 1.00 1.43 C ATOM 50 O GLY A 4 -2.676 9.582 -3.523 1.00 52.25 O ATOM 0 H GLY A 4 -3.749 5.696 -2.654 1.00 64.14 H new ATOM 0 HA2 GLY A 4 -4.728 8.050 -4.112 1.00 73.34 H new ATOM 0 HA3 GLY A 4 -4.545 7.859 -2.379 1.00 73.34 H new ATOM 54 N VAL A 5 -1.654 7.588 -3.319 1.00 44.34 N ATOM 55 CA VAL A 5 -0.309 8.150 -3.367 1.00 61.14 C ATOM 56 C VAL A 5 0.163 8.323 -4.807 1.00 2.45 C ATOM 57 O VAL A 5 0.614 9.401 -5.198 1.00 71.12 O ATOM 58 CB VAL A 5 0.698 7.262 -2.612 1.00 75.41 C ATOM 59 CG1 VAL A 5 2.098 7.848 -2.700 1.00 65.55 C ATOM 60 CG2 VAL A 5 0.273 7.091 -1.161 1.00 73.45 C ATOM 0 H VAL A 5 -1.684 6.574 -3.217 1.00 44.34 H new ATOM 0 HA VAL A 5 -0.356 9.125 -2.883 1.00 61.14 H new ATOM 0 HB VAL A 5 0.712 6.278 -3.082 1.00 75.41 H new ATOM 0 HG11 VAL A 5 2.795 7.207 -2.161 1.00 65.55 H new ATOM 0 HG12 VAL A 5 2.400 7.914 -3.745 1.00 65.55 H new ATOM 0 HG13 VAL A 5 2.104 8.844 -2.257 1.00 65.55 H new ATOM 0 HG21 VAL A 5 0.995 6.461 -0.642 1.00 73.45 H new ATOM 0 HG22 VAL A 5 0.229 8.067 -0.677 1.00 73.45 H new ATOM 0 HG23 VAL A 5 -0.710 6.623 -1.123 1.00 73.45 H new ATOM 70 N LEU A 6 0.057 7.257 -5.591 1.00 33.42 N ATOM 71 CA LEU A 6 0.472 7.290 -6.989 1.00 3.22 C ATOM 72 C LEU A 6 -0.449 8.187 -7.809 1.00 41.33 C ATOM 73 O LEU A 6 -0.025 8.797 -8.791 1.00 31.31 O ATOM 74 CB LEU A 6 0.479 5.877 -7.573 1.00 65.43 C ATOM 75 CG LEU A 6 1.846 5.326 -7.982 1.00 42.44 C ATOM 76 CD1 LEU A 6 2.514 6.250 -8.989 1.00 50.12 C ATOM 77 CD2 LEU A 6 2.733 5.137 -6.760 1.00 35.00 C ATOM 0 H LEU A 6 -0.313 6.358 -5.283 1.00 33.42 H new ATOM 0 HA LEU A 6 1.481 7.699 -7.033 1.00 3.22 H new ATOM 0 HB2 LEU A 6 0.042 5.200 -6.839 1.00 65.43 H new ATOM 0 HB3 LEU A 6 -0.172 5.864 -8.447 1.00 65.43 H new ATOM 0 HG LEU A 6 1.698 4.354 -8.453 1.00 42.44 H new ATOM 0 HD11 LEU A 6 3.485 5.842 -9.269 1.00 50.12 H new ATOM 0 HD12 LEU A 6 1.887 6.335 -9.877 1.00 50.12 H new ATOM 0 HD13 LEU A 6 2.649 7.236 -8.544 1.00 50.12 H new ATOM 0 HD21 LEU A 6 3.701 4.744 -7.070 1.00 35.00 H new ATOM 0 HD22 LEU A 6 2.873 6.096 -6.261 1.00 35.00 H new ATOM 0 HD23 LEU A 6 2.261 4.435 -6.072 1.00 35.00 H new ATOM 89 N ALA A 7 -1.710 8.265 -7.399 1.00 35.22 N ATOM 90 CA ALA A 7 -2.690 9.091 -8.093 1.00 74.20 C ATOM 91 C ALA A 7 -2.445 10.573 -7.829 1.00 62.54 C ATOM 92 O ALA A 7 -2.648 11.412 -8.707 1.00 13.14 O ATOM 93 CB ALA A 7 -4.100 8.704 -7.671 1.00 52.20 C ATOM 0 H ALA A 7 -2.077 7.766 -6.589 1.00 35.22 H new ATOM 0 HA ALA A 7 -2.582 8.917 -9.164 1.00 74.20 H new ATOM 0 HB1 ALA A 7 -4.822 9.329 -8.197 1.00 52.20 H new ATOM 0 HB2 ALA A 7 -4.279 7.657 -7.917 1.00 52.20 H new ATOM 0 HB3 ALA A 7 -4.211 8.848 -6.596 1.00 52.20 H new ATOM 99 N LYS A 8 -2.007 10.888 -6.615 1.00 62.03 N ATOM 100 CA LYS A 8 -1.732 12.269 -6.235 1.00 75.41 C ATOM 101 C LYS A 8 -0.678 12.885 -7.148 1.00 44.13 C ATOM 102 O LYS A 8 -0.691 14.089 -7.404 1.00 5.20 O ATOM 103 CB LYS A 8 -1.264 12.335 -4.780 1.00 12.13 C ATOM 104 CG LYS A 8 -2.205 13.109 -3.873 1.00 32.13 C ATOM 105 CD LYS A 8 -1.931 14.602 -3.928 1.00 41.44 C ATOM 106 CE LYS A 8 -2.972 15.329 -4.766 1.00 43.40 C ATOM 107 NZ LYS A 8 -4.241 15.538 -4.015 1.00 43.22 N ATOM 0 H LYS A 8 -1.835 10.205 -5.877 1.00 62.03 H new ATOM 0 HA LYS A 8 -2.655 12.839 -6.340 1.00 75.41 H new ATOM 0 HB2 LYS A 8 -1.155 11.321 -4.396 1.00 12.13 H new ATOM 0 HB3 LYS A 8 -0.277 12.797 -4.745 1.00 12.13 H new ATOM 0 HG2 LYS A 8 -3.236 12.917 -4.168 1.00 32.13 H new ATOM 0 HG3 LYS A 8 -2.096 12.756 -2.848 1.00 32.13 H new ATOM 0 HD2 LYS A 8 -1.927 15.010 -2.917 1.00 41.44 H new ATOM 0 HD3 LYS A 8 -0.940 14.776 -4.346 1.00 41.44 H new ATOM 0 HE2 LYS A 8 -2.574 16.293 -5.083 1.00 43.40 H new ATOM 0 HE3 LYS A 8 -3.175 14.755 -5.670 1.00 43.40 H new ATOM 0 HZ1 LYS A 8 -4.924 16.036 -4.620 1.00 43.22 H new ATOM 0 HZ2 LYS A 8 -4.634 14.617 -3.734 1.00 43.22 H new ATOM 0 HZ3 LYS A 8 -4.052 16.107 -3.165 1.00 43.22 H new ATOM 121 N VAL A 9 0.234 12.051 -7.638 1.00 45.55 N ATOM 122 CA VAL A 9 1.295 12.514 -8.526 1.00 0.45 C ATOM 123 C VAL A 9 0.734 12.941 -9.877 1.00 73.03 C ATOM 124 O VAL A 9 1.278 13.828 -10.535 1.00 33.42 O ATOM 125 CB VAL A 9 2.359 11.423 -8.745 1.00 63.12 C ATOM 126 CG1 VAL A 9 3.504 11.956 -9.593 1.00 4.25 C ATOM 127 CG2 VAL A 9 2.870 10.902 -7.411 1.00 25.53 C ATOM 0 H VAL A 9 0.260 11.052 -7.435 1.00 45.55 H new ATOM 0 HA VAL A 9 1.760 13.373 -8.042 1.00 0.45 H new ATOM 0 HB VAL A 9 1.898 10.593 -9.280 1.00 63.12 H new ATOM 0 HG11 VAL A 9 4.246 11.171 -9.737 1.00 4.25 H new ATOM 0 HG12 VAL A 9 3.121 12.275 -10.562 1.00 4.25 H new ATOM 0 HG13 VAL A 9 3.966 12.804 -9.088 1.00 4.25 H new ATOM 0 HG21 VAL A 9 3.621 10.132 -7.585 1.00 25.53 H new ATOM 0 HG22 VAL A 9 3.315 11.722 -6.847 1.00 25.53 H new ATOM 0 HG23 VAL A 9 2.041 10.479 -6.844 1.00 25.53 H new ATOM 137 N ALA A 10 -0.359 12.304 -10.286 1.00 24.30 N ATOM 138 CA ALA A 10 -0.996 12.619 -11.559 1.00 23.25 C ATOM 139 C ALA A 10 -1.855 13.874 -11.447 1.00 24.15 C ATOM 140 O ALA A 10 -2.184 14.504 -12.451 1.00 65.11 O ATOM 141 CB ALA A 10 -1.836 11.443 -12.034 1.00 21.34 C ATOM 0 H ALA A 10 -0.822 11.567 -9.754 1.00 24.30 H new ATOM 0 HA ALA A 10 -0.212 12.811 -12.292 1.00 23.25 H new ATOM 0 HB1 ALA A 10 -2.306 11.692 -12.985 1.00 21.34 H new ATOM 0 HB2 ALA A 10 -1.198 10.569 -12.162 1.00 21.34 H new ATOM 0 HB3 ALA A 10 -2.607 11.224 -11.295 1.00 21.34 H new ATOM 147 N ALA A 11 -2.215 14.231 -10.218 1.00 70.02 N ATOM 148 CA ALA A 11 -3.035 15.412 -9.975 1.00 63.44 C ATOM 149 C ALA A 11 -2.169 16.655 -9.804 1.00 1.13 C ATOM 150 O ALA A 11 -2.678 17.775 -9.740 1.00 71.43 O ATOM 151 CB ALA A 11 -3.911 15.203 -8.749 1.00 61.33 C ATOM 0 H ALA A 11 -1.952 13.719 -9.376 1.00 70.02 H new ATOM 0 HA ALA A 11 -3.676 15.565 -10.843 1.00 63.44 H new ATOM 0 HB1 ALA A 11 -4.518 16.093 -8.579 1.00 61.33 H new ATOM 0 HB2 ALA A 11 -4.563 14.344 -8.910 1.00 61.33 H new ATOM 0 HB3 ALA A 11 -3.281 15.022 -7.878 1.00 61.33 H new ATOM 157 N HIS A 12 -0.857 16.452 -9.728 1.00 74.30 N ATOM 158 CA HIS A 12 0.079 17.557 -9.563 1.00 45.42 C ATOM 159 C HIS A 12 0.298 18.286 -10.886 1.00 15.44 C ATOM 160 O HIS A 12 0.175 17.658 -11.919 1.00 52.20 O ATOM 161 CB HIS A 12 1.415 17.046 -9.023 1.00 62.43 C ATOM 162 CG HIS A 12 1.712 17.502 -7.628 1.00 52.31 C ATOM 163 ND1 HIS A 12 2.686 18.432 -7.332 1.00 13.34 N ATOM 164 CD2 HIS A 12 1.155 17.153 -6.445 1.00 30.41 C ATOM 165 CE1 HIS A 12 2.716 18.634 -6.026 1.00 63.33 C ATOM 166 NE2 HIS A 12 1.797 17.869 -5.465 1.00 52.42 N ATOM 0 H HIS A 12 -0.419 15.532 -9.778 1.00 74.30 H new ATOM 0 HA HIS A 12 -0.349 18.259 -8.847 1.00 45.42 H new ATOM 0 HB2 HIS A 12 1.414 15.956 -9.048 1.00 62.43 H new ATOM 0 HB3 HIS A 12 2.216 17.379 -9.683 1.00 62.43 H new ATOM 0 HD2 HIS A 12 0.354 16.443 -6.299 1.00 30.41 H new ATOM 0 HE1 HIS A 12 3.379 19.310 -5.506 1.00 63.33 H new ATOM 0 HE2 HIS A 12 1.597 17.818 -4.466 1.00 52.42 H new HETATM 174 N I4G A 13 0.660 19.784 -10.787 1.00 61.20 N HETATM 175 CB I4G A 13 0.793 20.484 -9.502 1.00 0.32 C HETATM 176 CG I4G A 13 -0.536 21.159 -9.076 1.00 62.04 C HETATM 177 CD1 I4G A 13 -0.899 20.819 -7.610 1.00 42.35 C HETATM 178 CD2 I4G A 13 -0.422 22.687 -9.242 1.00 3.43 C HETATM 179 CA I4G A 13 0.778 20.662 -11.964 1.00 40.24 C HETATM 180 C I4G A 13 -0.514 21.301 -12.411 1.00 13.11 C HETATM 181 O I4G A 13 -1.608 20.764 -12.233 1.00 64.42 O ATOM 193 N VAL A 14 -0.374 22.467 -13.035 1.00 34.44 N ATOM 194 CA VAL A 14 -1.523 23.196 -13.558 1.00 40.23 C ATOM 195 C VAL A 14 -1.695 22.950 -15.053 1.00 13.20 C ATOM 196 O VAL A 14 -2.545 23.561 -15.699 1.00 40.45 O ATOM 197 CB VAL A 14 -1.387 24.710 -13.311 1.00 4.33 C ATOM 198 CG1 VAL A 14 -0.328 25.308 -14.225 1.00 24.33 C ATOM 199 CG2 VAL A 14 -2.726 25.405 -13.507 1.00 63.45 C ATOM 0 H VAL A 14 0.523 22.926 -13.190 1.00 34.44 H new ATOM 0 HA VAL A 14 -2.401 22.826 -13.028 1.00 40.23 H new ATOM 0 HB VAL A 14 -1.071 24.864 -12.279 1.00 4.33 H new ATOM 0 HG11 VAL A 14 -0.246 26.378 -14.036 1.00 24.33 H new ATOM 0 HG12 VAL A 14 0.632 24.831 -14.030 1.00 24.33 H new ATOM 0 HG13 VAL A 14 -0.610 25.144 -15.265 1.00 24.33 H new ATOM 0 HG21 VAL A 14 -2.611 26.474 -13.328 1.00 63.45 H new ATOM 0 HG22 VAL A 14 -3.074 25.243 -14.527 1.00 63.45 H new ATOM 0 HG23 VAL A 14 -3.454 24.996 -12.806 1.00 63.45 H new ATOM 209 N GLY A 15 -0.882 22.049 -15.597 1.00 12.53 N ATOM 210 CA GLY A 15 -0.961 21.738 -17.012 1.00 22.31 C ATOM 211 C GLY A 15 -2.024 20.702 -17.319 1.00 61.22 C ATOM 212 O GLY A 15 -2.837 20.887 -18.224 1.00 72.10 O ATOM 0 H GLY A 15 -0.171 21.529 -15.083 1.00 12.53 H new ATOM 0 HA2 GLY A 15 -1.175 22.650 -17.570 1.00 22.31 H new ATOM 0 HA3 GLY A 15 0.007 21.374 -17.355 1.00 22.31 H new ATOM 216 N ALA A 16 -2.017 19.607 -16.565 1.00 40.42 N ATOM 217 CA ALA A 16 -2.988 18.538 -16.762 1.00 11.34 C ATOM 218 C ALA A 16 -4.414 19.059 -16.619 1.00 12.03 C ATOM 219 O ALA A 16 -5.259 18.827 -17.484 1.00 40.51 O ATOM 220 CB ALA A 16 -2.735 17.408 -15.775 1.00 14.11 C ATOM 0 H ALA A 16 -1.350 19.437 -15.812 1.00 40.42 H new ATOM 0 HA ALA A 16 -2.869 18.154 -17.775 1.00 11.34 H new ATOM 0 HB1 ALA A 16 -3.467 16.616 -15.933 1.00 14.11 H new ATOM 0 HB2 ALA A 16 -1.732 17.010 -15.927 1.00 14.11 H new ATOM 0 HB3 ALA A 16 -2.825 17.787 -14.757 1.00 14.11 H new ATOM 226 N ILE A 17 -4.675 19.762 -15.522 1.00 32.02 N ATOM 227 CA ILE A 17 -5.999 20.315 -15.267 1.00 14.32 C ATOM 228 C ILE A 17 -6.416 21.278 -16.374 1.00 63.51 C ATOM 229 O ILE A 17 -7.520 21.185 -16.908 1.00 73.53 O ATOM 230 CB ILE A 17 -6.051 21.052 -13.915 1.00 41.34 C ATOM 231 CG1 ILE A 17 -5.553 20.140 -12.793 1.00 23.22 C ATOM 232 CG2 ILE A 17 -7.466 21.532 -13.627 1.00 63.22 C ATOM 233 CD1 ILE A 17 -5.559 20.798 -11.431 1.00 54.40 C ATOM 0 H ILE A 17 -3.987 19.962 -14.796 1.00 32.02 H new ATOM 0 HA ILE A 17 -6.692 19.474 -15.240 1.00 14.32 H new ATOM 0 HB ILE A 17 -5.397 21.922 -13.967 1.00 41.34 H new ATOM 0 HG12 ILE A 17 -6.176 19.247 -12.758 1.00 23.22 H new ATOM 0 HG13 ILE A 17 -4.539 19.813 -13.025 1.00 23.22 H new ATOM 0 HG21 ILE A 17 -7.486 22.051 -12.669 1.00 63.22 H new ATOM 0 HG22 ILE A 17 -7.787 22.213 -14.415 1.00 63.22 H new ATOM 0 HG23 ILE A 17 -8.140 20.676 -13.591 1.00 63.22 H new ATOM 0 HD11 ILE A 17 -5.194 20.093 -10.685 1.00 54.40 H new ATOM 0 HD12 ILE A 17 -4.913 21.676 -11.448 1.00 54.40 H new ATOM 0 HD13 ILE A 17 -6.575 21.101 -11.178 1.00 54.40 H new ATOM 245 N ALA A 18 -5.522 22.201 -16.715 1.00 35.30 N ATOM 246 CA ALA A 18 -5.795 23.178 -17.762 1.00 32.14 C ATOM 247 C ALA A 18 -6.076 22.491 -19.094 1.00 45.40 C ATOM 248 O ALA A 18 -6.773 23.037 -19.948 1.00 75.42 O ATOM 249 CB ALA A 18 -4.628 24.144 -17.899 1.00 1.13 C ATOM 0 H ALA A 18 -4.603 22.292 -16.282 1.00 35.30 H new ATOM 0 HA ALA A 18 -6.685 23.739 -17.478 1.00 32.14 H new ATOM 0 HB1 ALA A 18 -4.845 24.868 -18.684 1.00 1.13 H new ATOM 0 HB2 ALA A 18 -4.476 24.667 -16.955 1.00 1.13 H new ATOM 0 HB3 ALA A 18 -3.725 23.590 -18.156 1.00 1.13 H new ATOM 255 N GLU A 19 -5.526 21.293 -19.264 1.00 71.22 N ATOM 256 CA GLU A 19 -5.717 20.534 -20.494 1.00 62.54 C ATOM 257 C GLU A 19 -7.105 19.901 -20.533 1.00 62.55 C ATOM 258 O GLU A 19 -7.615 19.562 -21.602 1.00 13.02 O ATOM 259 CB GLU A 19 -4.646 19.448 -20.621 1.00 44.45 C ATOM 260 CG GLU A 19 -3.951 19.434 -21.973 1.00 4.45 C ATOM 261 CD GLU A 19 -3.312 20.767 -22.314 1.00 21.31 C ATOM 262 OE1 GLU A 19 -2.677 21.367 -21.422 1.00 14.03 O ATOM 263 OE2 GLU A 19 -3.447 21.209 -23.474 1.00 61.42 O ATOM 0 H GLU A 19 -4.945 20.828 -18.566 1.00 71.22 H new ATOM 0 HA GLU A 19 -5.627 21.223 -21.333 1.00 62.54 H new ATOM 0 HB2 GLU A 19 -3.900 19.592 -19.840 1.00 44.45 H new ATOM 0 HB3 GLU A 19 -5.105 18.475 -20.448 1.00 44.45 H new ATOM 0 HG2 GLU A 19 -3.186 18.657 -21.976 1.00 4.45 H new ATOM 0 HG3 GLU A 19 -4.674 19.173 -22.746 1.00 4.45 H new ATOM 270 N HIS A 20 -7.710 19.743 -19.361 1.00 12.15 N ATOM 271 CA HIS A 20 -9.039 19.151 -19.260 1.00 33.34 C ATOM 272 C HIS A 20 -10.119 20.183 -19.570 1.00 31.01 C ATOM 273 O HIS A 20 -11.206 19.839 -20.036 1.00 24.12 O ATOM 274 CB HIS A 20 -9.258 18.571 -17.862 1.00 3.54 C ATOM 275 CG HIS A 20 -9.063 17.088 -17.791 1.00 14.12 C ATOM 276 ND1 HIS A 20 -10.016 16.183 -18.209 1.00 14.41 N ATOM 277 CD2 HIS A 20 -8.017 16.352 -17.349 1.00 2.55 C ATOM 278 CE1 HIS A 20 -9.565 14.955 -18.025 1.00 51.52 C ATOM 279 NE2 HIS A 20 -8.353 15.030 -17.505 1.00 15.44 N ATOM 0 H HIS A 20 -7.301 20.017 -18.467 1.00 12.15 H new ATOM 0 HA HIS A 20 -9.108 18.347 -19.993 1.00 33.34 H new ATOM 0 HB2 HIS A 20 -8.571 19.053 -17.166 1.00 3.54 H new ATOM 0 HB3 HIS A 20 -10.268 18.812 -17.532 1.00 3.54 H new ATOM 0 HD2 HIS A 20 -7.090 16.734 -16.948 1.00 2.55 H new ATOM 0 HE1 HIS A 20 -10.097 14.045 -18.260 1.00 51.52 H new ATOM 0 HE2 HIS A 20 -7.763 14.235 -17.259 1.00 15.44 H new ATOM 287 N PHE A 21 -9.813 21.449 -19.308 1.00 11.31 N ATOM 288 CA PHE A 21 -10.758 22.532 -19.557 1.00 71.44 C ATOM 289 C PHE A 21 -10.164 23.563 -20.511 1.00 44.54 C ATOM 290 O PHE A 21 -10.523 24.716 -20.506 1.00 75.52 O ATOM 291 CB PHE A 21 -11.154 23.205 -18.242 1.00 2.12 C ATOM 292 CG PHE A 21 -11.873 22.290 -17.292 1.00 65.23 C ATOM 293 CD1 PHE A 21 -11.163 21.453 -16.446 1.00 34.31 C ATOM 294 CD2 PHE A 21 -13.257 22.267 -17.246 1.00 31.24 C ATOM 295 CE1 PHE A 21 -11.822 20.609 -15.572 1.00 34.02 C ATOM 296 CE2 PHE A 21 -13.922 21.425 -16.373 1.00 44.42 C ATOM 297 CZ PHE A 21 -13.203 20.596 -15.535 1.00 11.25 C ATOM 0 H PHE A 21 -8.918 21.751 -18.923 1.00 11.31 H new ATOM 0 HA PHE A 21 -11.648 22.105 -20.020 1.00 71.44 H new ATOM 0 HB2 PHE A 21 -10.257 23.589 -17.755 1.00 2.12 H new ATOM 0 HB3 PHE A 21 -11.791 24.063 -18.460 1.00 2.12 H new ATOM 0 HD1 PHE A 21 -10.083 21.460 -16.470 1.00 34.31 H new ATOM 0 HD2 PHE A 21 -13.824 22.914 -17.899 1.00 31.24 H new ATOM 0 HE1 PHE A 21 -11.258 19.960 -14.918 1.00 34.02 H new ATOM 0 HE2 PHE A 21 -15.002 21.416 -16.347 1.00 44.42 H new ATOM 0 HZ PHE A 21 -13.719 19.938 -14.852 1.00 11.25 H new HETATM 307 N NH2 A 22 -9.096 23.057 -21.463 1.00 52.24 N TER 310 NH2 A 22