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=-0.0044) USER MOD Single : A 20 HIS : no HD1:sc= -0.0708 X(o=-0.071,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.276 0.195 -0.210 1.00 34.22 N ATOM 2 CA GLY A 1 -0.920 0.855 -0.700 1.00 51.11 C ATOM 3 C GLY A 1 -0.608 2.123 -1.471 1.00 22.44 C ATOM 4 O GLY A 1 -0.446 3.192 -0.882 1.00 14.44 O ATOM 0 H1 GLY A 1 0.009 -0.666 0.310 1.00 34.22 H new ATOM 0 H2 GLY A 1 0.885 -0.060 -1.013 1.00 34.22 H new ATOM 0 H3 GLY A 1 0.791 0.837 0.425 1.00 34.22 H new ATOM 0 HA2 GLY A 1 -1.472 0.169 -1.343 1.00 51.11 H new ATOM 0 HA3 GLY A 1 -1.569 1.096 0.142 1.00 51.11 H new ATOM 8 N LEU A 2 -0.520 2.004 -2.791 1.00 15.12 N ATOM 9 CA LEU A 2 -0.223 3.150 -3.644 1.00 35.32 C ATOM 10 C LEU A 2 -1.506 3.854 -4.075 1.00 43.15 C ATOM 11 O LEU A 2 -1.468 4.965 -4.606 1.00 60.50 O ATOM 12 CB LEU A 2 0.566 2.702 -4.876 1.00 14.45 C ATOM 13 CG LEU A 2 1.741 1.760 -4.614 1.00 33.41 C ATOM 14 CD1 LEU A 2 1.280 0.311 -4.645 1.00 34.35 C ATOM 15 CD2 LEU A 2 2.847 1.991 -5.633 1.00 21.22 C ATOM 0 H LEU A 2 -0.650 1.126 -3.294 1.00 15.12 H new ATOM 0 HA LEU A 2 0.380 3.853 -3.070 1.00 35.32 H new ATOM 0 HB2 LEU A 2 -0.122 2.210 -5.564 1.00 14.45 H new ATOM 0 HB3 LEU A 2 0.944 3.590 -5.383 1.00 14.45 H new ATOM 0 HG LEU A 2 2.138 1.973 -3.622 1.00 33.41 H new ATOM 0 HD11 LEU A 2 2.130 -0.345 -4.457 1.00 34.35 H new ATOM 0 HD12 LEU A 2 0.523 0.154 -3.877 1.00 34.35 H new ATOM 0 HD13 LEU A 2 0.857 0.085 -5.624 1.00 34.35 H new ATOM 0 HD21 LEU A 2 3.675 1.312 -5.431 1.00 21.22 H new ATOM 0 HD22 LEU A 2 2.462 1.806 -6.636 1.00 21.22 H new ATOM 0 HD23 LEU A 2 3.197 3.021 -5.563 1.00 21.22 H new ATOM 27 N PHE A 3 -2.640 3.202 -3.843 1.00 10.24 N ATOM 28 CA PHE A 3 -3.935 3.766 -4.206 1.00 44.51 C ATOM 29 C PHE A 3 -4.108 5.160 -3.609 1.00 24.12 C ATOM 30 O PHE A 3 -4.831 5.994 -4.151 1.00 12.22 O ATOM 31 CB PHE A 3 -5.065 2.852 -3.731 1.00 32.42 C ATOM 32 CG PHE A 3 -5.573 1.923 -4.796 1.00 61.24 C ATOM 33 CD1 PHE A 3 -4.690 1.228 -5.607 1.00 24.23 C ATOM 34 CD2 PHE A 3 -6.934 1.745 -4.988 1.00 44.33 C ATOM 35 CE1 PHE A 3 -5.153 0.372 -6.588 1.00 55.10 C ATOM 36 CE2 PHE A 3 -7.403 0.891 -5.968 1.00 33.33 C ATOM 37 CZ PHE A 3 -6.512 0.204 -6.769 1.00 53.23 C ATOM 0 H PHE A 3 -2.689 2.282 -3.405 1.00 10.24 H new ATOM 0 HA PHE A 3 -3.976 3.847 -5.292 1.00 44.51 H new ATOM 0 HB2 PHE A 3 -4.713 2.263 -2.884 1.00 32.42 H new ATOM 0 HB3 PHE A 3 -5.891 3.466 -3.371 1.00 32.42 H new ATOM 0 HD1 PHE A 3 -3.626 1.357 -5.471 1.00 24.23 H new ATOM 0 HD2 PHE A 3 -7.636 2.280 -4.365 1.00 44.33 H new ATOM 0 HE1 PHE A 3 -4.454 -0.165 -7.212 1.00 55.10 H new ATOM 0 HE2 PHE A 3 -8.466 0.761 -6.107 1.00 33.33 H new ATOM 0 HZ PHE A 3 -6.877 -0.463 -7.536 1.00 53.23 H new ATOM 47 N GLY A 4 -3.437 5.404 -2.487 1.00 33.24 N ATOM 48 CA GLY A 4 -3.530 6.696 -1.833 1.00 12.20 C ATOM 49 C GLY A 4 -2.418 7.638 -2.250 1.00 54.22 C ATOM 50 O GLY A 4 -2.498 8.845 -2.020 1.00 21.12 O ATOM 0 H GLY A 4 -2.831 4.730 -2.020 1.00 33.24 H new ATOM 0 HA2 GLY A 4 -4.493 7.150 -2.067 1.00 12.20 H new ATOM 0 HA3 GLY A 4 -3.497 6.556 -0.753 1.00 12.20 H new ATOM 54 N VAL A 5 -1.377 7.086 -2.865 1.00 41.40 N ATOM 55 CA VAL A 5 -0.243 7.886 -3.315 1.00 34.51 C ATOM 56 C VAL A 5 -0.435 8.351 -4.754 1.00 35.40 C ATOM 57 O VAL A 5 0.040 9.419 -5.142 1.00 34.14 O ATOM 58 CB VAL A 5 1.075 7.096 -3.214 1.00 23.02 C ATOM 59 CG1 VAL A 5 2.264 8.004 -3.491 1.00 31.31 C ATOM 60 CG2 VAL A 5 1.201 6.442 -1.846 1.00 53.10 C ATOM 0 H VAL A 5 -1.295 6.089 -3.063 1.00 41.40 H new ATOM 0 HA VAL A 5 -0.189 8.755 -2.660 1.00 34.51 H new ATOM 0 HB VAL A 5 1.065 6.309 -3.968 1.00 23.02 H new ATOM 0 HG11 VAL A 5 3.187 7.429 -3.415 1.00 31.31 H new ATOM 0 HG12 VAL A 5 2.178 8.421 -4.495 1.00 31.31 H new ATOM 0 HG13 VAL A 5 2.281 8.814 -2.762 1.00 31.31 H new ATOM 0 HG21 VAL A 5 2.138 5.888 -1.792 1.00 53.10 H new ATOM 0 HG22 VAL A 5 1.189 7.210 -1.073 1.00 53.10 H new ATOM 0 HG23 VAL A 5 0.366 5.758 -1.691 1.00 53.10 H new ATOM 70 N LEU A 6 -1.135 7.542 -5.543 1.00 11.35 N ATOM 71 CA LEU A 6 -1.392 7.871 -6.941 1.00 25.34 C ATOM 72 C LEU A 6 -2.262 9.118 -7.056 1.00 42.12 C ATOM 73 O LEU A 6 -2.145 9.882 -8.014 1.00 73.53 O ATOM 74 CB LEU A 6 -2.070 6.695 -7.645 1.00 70.41 C ATOM 75 CG LEU A 6 -1.172 5.841 -8.541 1.00 75.34 C ATOM 76 CD1 LEU A 6 -0.634 6.666 -9.700 1.00 12.44 C ATOM 77 CD2 LEU A 6 -0.030 5.241 -7.735 1.00 63.33 C ATOM 0 H LEU A 6 -1.534 6.654 -5.238 1.00 11.35 H new ATOM 0 HA LEU A 6 -0.436 8.073 -7.423 1.00 25.34 H new ATOM 0 HB2 LEU A 6 -2.512 6.049 -6.886 1.00 70.41 H new ATOM 0 HB3 LEU A 6 -2.889 7.083 -8.250 1.00 70.41 H new ATOM 0 HG LEU A 6 -1.769 5.026 -8.949 1.00 75.34 H new ATOM 0 HD11 LEU A 6 0.003 6.041 -10.326 1.00 12.44 H new ATOM 0 HD12 LEU A 6 -1.466 7.046 -10.293 1.00 12.44 H new ATOM 0 HD13 LEU A 6 -0.053 7.503 -9.312 1.00 12.44 H new ATOM 0 HD21 LEU A 6 0.599 4.637 -8.389 1.00 63.33 H new ATOM 0 HD22 LEU A 6 0.566 6.042 -7.297 1.00 63.33 H new ATOM 0 HD23 LEU A 6 -0.435 4.614 -6.941 1.00 63.33 H new ATOM 89 N ALA A 7 -3.132 9.319 -6.072 1.00 52.33 N ATOM 90 CA ALA A 7 -4.019 10.476 -6.061 1.00 41.14 C ATOM 91 C ALA A 7 -3.241 11.762 -5.804 1.00 65.05 C ATOM 92 O ALA A 7 -3.559 12.814 -6.358 1.00 54.42 O ATOM 93 CB ALA A 7 -5.107 10.297 -5.013 1.00 51.22 C ATOM 0 H ALA A 7 -3.242 8.696 -5.272 1.00 52.33 H new ATOM 0 HA ALA A 7 -4.485 10.554 -7.043 1.00 41.14 H new ATOM 0 HB1 ALA A 7 -5.762 11.168 -5.016 1.00 51.22 H new ATOM 0 HB2 ALA A 7 -5.689 9.405 -5.242 1.00 51.22 H new ATOM 0 HB3 ALA A 7 -4.650 10.190 -4.029 1.00 51.22 H new ATOM 99 N LYS A 8 -2.218 11.671 -4.961 1.00 33.34 N ATOM 100 CA LYS A 8 -1.393 12.826 -4.630 1.00 11.32 C ATOM 101 C LYS A 8 -0.675 13.354 -5.868 1.00 11.43 C ATOM 102 O LYS A 8 -0.424 14.554 -5.988 1.00 35.30 O ATOM 103 CB LYS A 8 -0.371 12.457 -3.553 1.00 5.13 C ATOM 104 CG LYS A 8 -0.633 13.121 -2.212 1.00 21.21 C ATOM 105 CD LYS A 8 0.046 14.477 -2.119 1.00 14.22 C ATOM 106 CE LYS A 8 -0.831 15.579 -2.693 1.00 40.53 C ATOM 107 NZ LYS A 8 -0.318 16.934 -2.345 1.00 74.35 N ATOM 0 H LYS A 8 -1.940 10.808 -4.494 1.00 33.34 H new ATOM 0 HA LYS A 8 -2.046 13.610 -4.248 1.00 11.32 H new ATOM 0 HB2 LYS A 8 -0.371 11.375 -3.419 1.00 5.13 H new ATOM 0 HB3 LYS A 8 0.625 12.735 -3.898 1.00 5.13 H new ATOM 0 HG2 LYS A 8 -1.707 13.240 -2.068 1.00 21.21 H new ATOM 0 HG3 LYS A 8 -0.273 12.477 -1.410 1.00 21.21 H new ATOM 0 HD2 LYS A 8 0.276 14.699 -1.077 1.00 14.22 H new ATOM 0 HD3 LYS A 8 0.994 14.448 -2.656 1.00 14.22 H new ATOM 0 HE2 LYS A 8 -0.880 15.477 -3.777 1.00 40.53 H new ATOM 0 HE3 LYS A 8 -1.848 15.468 -2.316 1.00 40.53 H new ATOM 0 HZ1 LYS A 8 -0.943 17.658 -2.754 1.00 74.35 H new ATOM 0 HZ2 LYS A 8 -0.295 17.041 -1.311 1.00 74.35 H new ATOM 0 HZ3 LYS A 8 0.642 17.050 -2.727 1.00 74.35 H new ATOM 121 N VAL A 9 -0.348 12.451 -6.787 1.00 4.54 N ATOM 122 CA VAL A 9 0.339 12.827 -8.017 1.00 22.03 C ATOM 123 C VAL A 9 -0.634 13.418 -9.031 1.00 3.12 C ATOM 124 O VAL A 9 -0.262 14.267 -9.841 1.00 32.31 O ATOM 125 CB VAL A 9 1.054 11.619 -8.651 1.00 43.44 C ATOM 126 CG1 VAL A 9 1.844 12.050 -9.878 1.00 52.40 C ATOM 127 CG2 VAL A 9 1.961 10.943 -7.634 1.00 72.33 C ATOM 0 H VAL A 9 -0.548 11.454 -6.703 1.00 4.54 H new ATOM 0 HA VAL A 9 1.081 13.579 -7.749 1.00 22.03 H new ATOM 0 HB VAL A 9 0.300 10.898 -8.968 1.00 43.44 H new ATOM 0 HG11 VAL A 9 2.342 11.184 -10.313 1.00 52.40 H new ATOM 0 HG12 VAL A 9 1.166 12.485 -10.613 1.00 52.40 H new ATOM 0 HG13 VAL A 9 2.590 12.790 -9.589 1.00 52.40 H new ATOM 0 HG21 VAL A 9 2.458 10.092 -8.099 1.00 72.33 H new ATOM 0 HG22 VAL A 9 2.710 11.654 -7.285 1.00 72.33 H new ATOM 0 HG23 VAL A 9 1.366 10.598 -6.788 1.00 72.33 H new ATOM 137 N ALA A 10 -1.882 12.964 -8.980 1.00 3.15 N ATOM 138 CA ALA A 10 -2.909 13.450 -9.892 1.00 34.20 C ATOM 139 C ALA A 10 -3.171 14.938 -9.683 1.00 24.53 C ATOM 140 O ALA A 10 -3.719 15.610 -10.555 1.00 74.43 O ATOM 141 CB ALA A 10 -4.194 12.656 -9.710 1.00 74.34 C ATOM 0 H ALA A 10 -2.206 12.260 -8.316 1.00 3.15 H new ATOM 0 HA ALA A 10 -2.549 13.311 -10.912 1.00 34.20 H new ATOM 0 HB1 ALA A 10 -4.953 13.029 -10.397 1.00 74.34 H new ATOM 0 HB2 ALA A 10 -4.003 11.603 -9.917 1.00 74.34 H new ATOM 0 HB3 ALA A 10 -4.548 12.766 -8.685 1.00 74.34 H new ATOM 147 N ALA A 11 -2.774 15.445 -8.520 1.00 55.42 N ATOM 148 CA ALA A 11 -2.965 16.854 -8.197 1.00 62.04 C ATOM 149 C ALA A 11 -1.747 17.679 -8.600 1.00 21.24 C ATOM 150 O ALA A 11 -1.774 18.909 -8.551 1.00 11.01 O ATOM 151 CB ALA A 11 -3.251 17.021 -6.712 1.00 41.14 C ATOM 0 H ALA A 11 -2.319 14.902 -7.787 1.00 55.42 H new ATOM 0 HA ALA A 11 -3.822 17.219 -8.764 1.00 62.04 H new ATOM 0 HB1 ALA A 11 -3.391 18.078 -6.485 1.00 41.14 H new ATOM 0 HB2 ALA A 11 -4.155 16.471 -6.451 1.00 41.14 H new ATOM 0 HB3 ALA A 11 -2.412 16.634 -6.134 1.00 41.14 H new ATOM 157 N HIS A 12 -0.679 16.994 -8.996 1.00 41.03 N ATOM 158 CA HIS A 12 0.550 17.664 -9.407 1.00 12.31 C ATOM 159 C HIS A 12 0.488 18.058 -10.880 1.00 31.23 C ATOM 160 O HIS A 12 -0.194 17.387 -11.629 1.00 74.41 O ATOM 161 CB HIS A 12 1.757 16.759 -9.159 1.00 72.02 C ATOM 162 CG HIS A 12 2.665 17.254 -8.076 1.00 52.40 C ATOM 163 ND1 HIS A 12 3.918 17.774 -8.324 1.00 12.25 N ATOM 164 CD2 HIS A 12 2.495 17.309 -6.734 1.00 71.23 C ATOM 165 CE1 HIS A 12 4.480 18.125 -7.181 1.00 10.33 C ATOM 166 NE2 HIS A 12 3.637 17.854 -6.201 1.00 31.31 N ATOM 0 H HIS A 12 -0.640 15.976 -9.041 1.00 41.03 H new ATOM 0 HA HIS A 12 0.657 18.570 -8.811 1.00 12.31 H new ATOM 0 HB2 HIS A 12 1.405 15.761 -8.898 1.00 72.02 H new ATOM 0 HB3 HIS A 12 2.326 16.665 -10.084 1.00 72.02 H new ATOM 0 HD2 HIS A 12 1.623 16.985 -6.185 1.00 71.23 H new ATOM 0 HE1 HIS A 12 5.462 18.560 -7.067 1.00 10.33 H new ATOM 0 HE2 HIS A 12 3.807 18.022 -5.209 1.00 31.31 H new HETATM 174 N I4G A 13 1.313 19.297 -11.290 1.00 32.44 N HETATM 175 CB I4G A 13 2.119 20.065 -10.331 1.00 14.45 C HETATM 176 CG I4G A 13 1.322 21.253 -9.735 1.00 15.45 C HETATM 177 CD1 I4G A 13 1.415 21.279 -8.190 1.00 10.23 C HETATM 178 CD2 I4G A 13 1.855 22.581 -10.309 1.00 25.34 C HETATM 179 CA I4G A 13 1.263 19.885 -12.640 1.00 0.53 C HETATM 180 C I4G A 13 -0.008 20.634 -12.959 1.00 32.24 C HETATM 181 O I4G A 13 -1.105 20.278 -12.527 1.00 61.01 O ATOM 193 N VAL A 14 0.147 21.681 -13.762 1.00 45.23 N ATOM 194 CA VAL A 14 -0.987 22.489 -14.193 1.00 41.25 C ATOM 195 C VAL A 14 -1.445 22.091 -15.592 1.00 14.01 C ATOM 196 O VAL A 14 -2.324 22.726 -16.173 1.00 11.41 O ATOM 197 CB VAL A 14 -0.642 23.990 -14.186 1.00 42.33 C ATOM 198 CG1 VAL A 14 -1.908 24.830 -14.267 1.00 64.22 C ATOM 199 CG2 VAL A 14 0.165 24.345 -12.946 1.00 51.14 C ATOM 0 H VAL A 14 1.048 21.990 -14.128 1.00 45.23 H new ATOM 0 HA VAL A 14 -1.794 22.306 -13.483 1.00 41.25 H new ATOM 0 HB VAL A 14 -0.033 24.209 -15.063 1.00 42.33 H new ATOM 0 HG11 VAL A 14 -1.644 25.888 -14.261 1.00 64.22 H new ATOM 0 HG12 VAL A 14 -2.442 24.595 -15.187 1.00 64.22 H new ATOM 0 HG13 VAL A 14 -2.546 24.610 -13.411 1.00 64.22 H new ATOM 0 HG21 VAL A 14 0.400 25.409 -12.957 1.00 51.14 H new ATOM 0 HG22 VAL A 14 -0.417 24.111 -12.054 1.00 51.14 H new ATOM 0 HG23 VAL A 14 1.090 23.769 -12.937 1.00 51.14 H new ATOM 209 N GLY A 15 -0.844 21.033 -16.127 1.00 44.13 N ATOM 210 CA GLY A 15 -1.204 20.567 -17.454 1.00 4.42 C ATOM 211 C GLY A 15 -2.465 19.726 -17.451 1.00 4.24 C ATOM 212 O GLY A 15 -3.335 19.897 -18.303 1.00 51.44 O ATOM 0 H GLY A 15 -0.114 20.490 -15.666 1.00 44.13 H new ATOM 0 HA2 GLY A 15 -1.345 21.425 -18.111 1.00 4.42 H new ATOM 0 HA3 GLY A 15 -0.382 19.982 -17.866 1.00 4.42 H new ATOM 216 N ALA A 16 -2.563 18.813 -16.490 1.00 4.43 N ATOM 217 CA ALA A 16 -3.726 17.943 -16.379 1.00 73.41 C ATOM 218 C ALA A 16 -5.018 18.753 -16.358 1.00 31.34 C ATOM 219 O ALA A 16 -5.996 18.396 -17.015 1.00 34.33 O ATOM 220 CB ALA A 16 -3.622 17.079 -15.131 1.00 72.51 C ATOM 0 H ALA A 16 -1.850 18.657 -15.777 1.00 4.43 H new ATOM 0 HA ALA A 16 -3.749 17.295 -17.255 1.00 73.41 H new ATOM 0 HB1 ALA A 16 -4.498 16.434 -15.061 1.00 72.51 H new ATOM 0 HB2 ALA A 16 -2.723 16.465 -15.187 1.00 72.51 H new ATOM 0 HB3 ALA A 16 -3.571 17.718 -14.249 1.00 72.51 H new ATOM 226 N ILE A 17 -5.015 19.843 -15.599 1.00 5.34 N ATOM 227 CA ILE A 17 -6.186 20.703 -15.493 1.00 14.54 C ATOM 228 C ILE A 17 -6.584 21.261 -16.855 1.00 41.40 C ATOM 229 O ILE A 17 -7.762 21.283 -17.209 1.00 34.44 O ATOM 230 CB ILE A 17 -5.940 21.874 -14.523 1.00 45.41 C ATOM 231 CG1 ILE A 17 -5.451 21.351 -13.171 1.00 2.11 C ATOM 232 CG2 ILE A 17 -7.208 22.697 -14.352 1.00 20.21 C ATOM 233 CD1 ILE A 17 -5.172 22.445 -12.165 1.00 2.44 C ATOM 0 H ILE A 17 -4.214 20.152 -15.048 1.00 5.34 H new ATOM 0 HA ILE A 17 -6.996 20.085 -15.105 1.00 14.54 H new ATOM 0 HB ILE A 17 -5.167 22.518 -14.943 1.00 45.41 H new ATOM 0 HG12 ILE A 17 -6.200 20.673 -12.760 1.00 2.11 H new ATOM 0 HG13 ILE A 17 -4.543 20.768 -13.323 1.00 2.11 H new ATOM 0 HG21 ILE A 17 -7.017 23.520 -13.664 1.00 20.21 H new ATOM 0 HG22 ILE A 17 -7.516 23.096 -15.318 1.00 20.21 H new ATOM 0 HG23 ILE A 17 -8.001 22.065 -13.951 1.00 20.21 H new ATOM 0 HD11 ILE A 17 -4.829 22.001 -11.230 1.00 2.44 H new ATOM 0 HD12 ILE A 17 -4.401 23.110 -12.555 1.00 2.44 H new ATOM 0 HD13 ILE A 17 -6.084 23.014 -11.984 1.00 2.44 H new ATOM 245 N ALA A 18 -5.592 21.711 -17.617 1.00 23.24 N ATOM 246 CA ALA A 18 -5.837 22.265 -18.942 1.00 51.21 C ATOM 247 C ALA A 18 -6.446 21.220 -19.870 1.00 63.34 C ATOM 248 O ALA A 18 -7.303 21.534 -20.696 1.00 21.35 O ATOM 249 CB ALA A 18 -4.546 22.811 -19.533 1.00 64.12 C ATOM 0 H ALA A 18 -4.611 21.702 -17.339 1.00 23.24 H new ATOM 0 HA ALA A 18 -6.551 23.082 -18.841 1.00 51.21 H new ATOM 0 HB1 ALA A 18 -4.744 23.222 -20.523 1.00 64.12 H new ATOM 0 HB2 ALA A 18 -4.153 23.596 -18.887 1.00 64.12 H new ATOM 0 HB3 ALA A 18 -3.814 22.007 -19.613 1.00 64.12 H new ATOM 255 N GLU A 19 -5.996 19.977 -19.730 1.00 31.41 N ATOM 256 CA GLU A 19 -6.497 18.886 -20.558 1.00 64.21 C ATOM 257 C GLU A 19 -7.940 18.546 -20.197 1.00 3.24 C ATOM 258 O GLU A 19 -8.669 17.957 -20.995 1.00 14.30 O ATOM 259 CB GLU A 19 -5.614 17.647 -20.396 1.00 63.44 C ATOM 260 CG GLU A 19 -5.045 17.129 -21.707 1.00 0.20 C ATOM 261 CD GLU A 19 -6.092 16.454 -22.571 1.00 31.51 C ATOM 262 OE1 GLU A 19 -6.603 15.391 -22.160 1.00 72.42 O ATOM 263 OE2 GLU A 19 -6.400 16.987 -23.657 1.00 71.11 O ATOM 0 H GLU A 19 -5.286 19.701 -19.052 1.00 31.41 H new ATOM 0 HA GLU A 19 -6.468 19.211 -21.598 1.00 64.21 H new ATOM 0 HB2 GLU A 19 -4.792 17.883 -19.721 1.00 63.44 H new ATOM 0 HB3 GLU A 19 -6.196 16.855 -19.924 1.00 63.44 H new ATOM 0 HG2 GLU A 19 -4.603 17.958 -22.260 1.00 0.20 H new ATOM 0 HG3 GLU A 19 -4.242 16.422 -21.496 1.00 0.20 H new ATOM 270 N HIS A 20 -8.345 18.921 -18.987 1.00 43.23 N ATOM 271 CA HIS A 20 -9.701 18.657 -18.519 1.00 65.20 C ATOM 272 C HIS A 20 -10.671 19.713 -19.039 1.00 44.31 C ATOM 273 O HIS A 20 -11.840 19.425 -19.295 1.00 62.22 O ATOM 274 CB HIS A 20 -9.737 18.622 -16.991 1.00 12.01 C ATOM 275 CG HIS A 20 -9.767 17.236 -16.424 1.00 11.12 C ATOM 276 ND1 HIS A 20 -10.652 16.268 -16.849 1.00 31.11 N ATOM 277 CD2 HIS A 20 -9.013 16.657 -15.461 1.00 4.23 C ATOM 278 CE1 HIS A 20 -10.442 15.154 -16.171 1.00 0.04 C ATOM 279 NE2 HIS A 20 -9.452 15.364 -15.322 1.00 22.41 N ATOM 0 H HIS A 20 -7.754 19.408 -18.314 1.00 43.23 H new ATOM 0 HA HIS A 20 -10.010 17.685 -18.905 1.00 65.20 H new ATOM 0 HB2 HIS A 20 -8.863 19.145 -16.603 1.00 12.01 H new ATOM 0 HB3 HIS A 20 -10.615 19.167 -16.644 1.00 12.01 H new ATOM 0 HD2 HIS A 20 -8.214 17.125 -14.905 1.00 4.23 H new ATOM 0 HE1 HIS A 20 -10.987 14.229 -16.290 1.00 0.04 H new ATOM 0 HE2 HIS A 20 -9.075 14.677 -14.669 1.00 22.41 H new ATOM 287 N PHE A 21 -10.178 20.938 -19.192 1.00 21.00 N ATOM 288 CA PHE A 21 -11.002 22.038 -19.680 1.00 4.03 C ATOM 289 C PHE A 21 -10.986 22.094 -21.204 1.00 54.45 C ATOM 290 O PHE A 21 -11.869 22.630 -21.830 1.00 1.45 O ATOM 291 CB PHE A 21 -10.508 23.367 -19.104 1.00 61.00 C ATOM 292 CG PHE A 21 -11.225 23.781 -17.851 1.00 22.54 C ATOM 293 CD1 PHE A 21 -10.808 23.316 -16.613 1.00 52.43 C ATOM 294 CD2 PHE A 21 -12.315 24.634 -17.910 1.00 22.35 C ATOM 295 CE1 PHE A 21 -11.467 23.695 -15.459 1.00 24.24 C ATOM 296 CE2 PHE A 21 -12.977 25.016 -16.758 1.00 70.00 C ATOM 297 CZ PHE A 21 -12.552 24.547 -15.531 1.00 25.41 C ATOM 0 H PHE A 21 -9.212 21.194 -18.985 1.00 21.00 H new ATOM 0 HA PHE A 21 -12.027 21.866 -19.351 1.00 4.03 H new ATOM 0 HB2 PHE A 21 -9.441 23.288 -18.894 1.00 61.00 H new ATOM 0 HB3 PHE A 21 -10.628 24.147 -19.856 1.00 61.00 H new ATOM 0 HD1 PHE A 21 -9.959 22.651 -16.550 1.00 52.43 H new ATOM 0 HD2 PHE A 21 -12.651 25.005 -18.867 1.00 22.35 H new ATOM 0 HE1 PHE A 21 -11.134 23.325 -14.501 1.00 24.24 H new ATOM 0 HE2 PHE A 21 -13.826 25.681 -16.818 1.00 70.00 H new ATOM 0 HZ PHE A 21 -13.067 24.846 -14.630 1.00 25.41 H new HETATM 307 N NH2 A 22 -9.800 21.439 -21.886 1.00 4.50 N TER 310 NH2 A 22