USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 9 LYS NZ :NH3+ 157:sc= -0.0826 (180deg=-0.626) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -35:sc= 0.0298 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 1.705 2.276 -2.351 1.00 50.33 N ATOM 21 CA GLY A 2 1.905 3.685 -2.638 1.00 70.34 C ATOM 22 C GLY A 2 2.277 3.934 -4.086 1.00 50.15 C ATOM 23 O GLY A 2 1.628 4.723 -4.774 1.00 1.43 O ATOM 0 HA2 GLY A 2 0.994 4.234 -2.401 1.00 70.34 H new ATOM 0 HA3 GLY A 2 2.691 4.076 -1.992 1.00 70.34 H new ATOM 27 N ILE A 3 3.325 3.262 -4.551 1.00 33.42 N ATOM 28 CA ILE A 3 3.782 3.415 -5.926 1.00 51.23 C ATOM 29 C ILE A 3 3.208 2.323 -6.822 1.00 33.54 C ATOM 30 O ILE A 3 2.979 2.538 -8.012 1.00 42.13 O ATOM 31 CB ILE A 3 5.319 3.382 -6.016 1.00 20.53 C ATOM 32 CG1 ILE A 3 5.930 4.403 -5.054 1.00 61.21 C ATOM 33 CG2 ILE A 3 5.773 3.652 -7.442 1.00 74.25 C ATOM 34 CD1 ILE A 3 5.569 5.834 -5.384 1.00 10.34 C ATOM 0 H ILE A 3 3.874 2.606 -3.995 1.00 33.42 H new ATOM 0 HA ILE A 3 3.427 4.387 -6.269 1.00 51.23 H new ATOM 0 HB ILE A 3 5.663 2.389 -5.729 1.00 20.53 H new ATOM 0 HG12 ILE A 3 5.600 4.178 -4.040 1.00 61.21 H new ATOM 0 HG13 ILE A 3 7.015 4.298 -5.066 1.00 61.21 H new ATOM 0 HG21 ILE A 3 6.862 3.625 -7.488 1.00 74.25 H new ATOM 0 HG22 ILE A 3 5.363 2.890 -8.105 1.00 74.25 H new ATOM 0 HG23 ILE A 3 5.421 4.634 -7.756 1.00 74.25 H new ATOM 0 HD11 ILE A 3 6.036 6.503 -4.661 1.00 10.34 H new ATOM 0 HD12 ILE A 3 5.924 6.077 -6.386 1.00 10.34 H new ATOM 0 HD13 ILE A 3 4.486 5.955 -5.343 1.00 10.34 H new ATOM 46 N ILE A 4 2.975 1.150 -6.240 1.00 43.55 N ATOM 47 CA ILE A 4 2.425 0.025 -6.985 1.00 73.12 C ATOM 48 C ILE A 4 0.928 0.199 -7.217 1.00 34.30 C ATOM 49 O ILE A 4 0.367 -0.355 -8.163 1.00 2.44 O ATOM 50 CB ILE A 4 2.668 -1.308 -6.253 1.00 1.22 C ATOM 51 CG1 ILE A 4 4.166 -1.526 -6.029 1.00 50.12 C ATOM 52 CG2 ILE A 4 2.071 -2.463 -7.043 1.00 2.04 C ATOM 53 CD1 ILE A 4 4.669 -0.966 -4.717 1.00 32.41 C ATOM 0 H ILE A 4 3.159 0.955 -5.256 1.00 43.55 H new ATOM 0 HA ILE A 4 2.939 0.001 -7.946 1.00 73.12 H new ATOM 0 HB ILE A 4 2.177 -1.267 -5.281 1.00 1.22 H new ATOM 0 HG12 ILE A 4 4.379 -2.595 -6.064 1.00 50.12 H new ATOM 0 HG13 ILE A 4 4.718 -1.064 -6.847 1.00 50.12 H new ATOM 0 HG21 ILE A 4 2.251 -3.398 -6.513 1.00 2.04 H new ATOM 0 HG22 ILE A 4 0.998 -2.310 -7.155 1.00 2.04 H new ATOM 0 HG23 ILE A 4 2.536 -2.509 -8.028 1.00 2.04 H new ATOM 0 HD11 ILE A 4 5.738 -1.157 -4.626 1.00 32.41 H new ATOM 0 HD12 ILE A 4 4.488 0.109 -4.687 1.00 32.41 H new ATOM 0 HD13 ILE A 4 4.143 -1.446 -3.891 1.00 32.41 H new ATOM 65 N ALA A 5 0.286 0.973 -6.348 1.00 33.52 N ATOM 66 CA ALA A 5 -1.146 1.223 -6.460 1.00 21.22 C ATOM 67 C ALA A 5 -1.431 2.341 -7.456 1.00 53.32 C ATOM 68 O ALA A 5 -2.515 2.409 -8.034 1.00 52.42 O ATOM 69 CB ALA A 5 -1.730 1.565 -5.097 1.00 41.52 C ATOM 0 H ALA A 5 0.735 1.438 -5.559 1.00 33.52 H new ATOM 0 HA ALA A 5 -1.621 0.314 -6.829 1.00 21.22 H new ATOM 0 HB1 ALA A 5 -2.800 1.749 -5.195 1.00 41.52 H new ATOM 0 HB2 ALA A 5 -1.567 0.733 -4.412 1.00 41.52 H new ATOM 0 HB3 ALA A 5 -1.242 2.458 -4.706 1.00 41.52 H new ATOM 75 N GLY A 6 -0.451 3.218 -7.652 1.00 61.11 N ATOM 76 CA GLY A 6 -0.617 4.322 -8.579 1.00 14.33 C ATOM 77 C GLY A 6 0.030 4.054 -9.923 1.00 3.13 C ATOM 78 O GLY A 6 -0.289 4.710 -10.915 1.00 34.41 O ATOM 0 H GLY A 6 0.455 3.183 -7.185 1.00 61.11 H new ATOM 0 HA2 GLY A 6 -1.680 4.514 -8.723 1.00 14.33 H new ATOM 0 HA3 GLY A 6 -0.186 5.224 -8.145 1.00 14.33 H new ATOM 82 N ILE A 7 0.944 3.090 -9.956 1.00 32.24 N ATOM 83 CA ILE A 7 1.638 2.738 -11.188 1.00 21.32 C ATOM 84 C ILE A 7 0.649 2.411 -12.302 1.00 4.21 C ATOM 85 O ILE A 7 0.938 2.616 -13.481 1.00 51.43 O ATOM 86 CB ILE A 7 2.577 1.534 -10.981 1.00 12.30 C ATOM 87 CG1 ILE A 7 3.406 1.284 -12.242 1.00 61.12 C ATOM 88 CG2 ILE A 7 1.775 0.295 -10.613 1.00 25.34 C ATOM 89 CD1 ILE A 7 4.276 2.457 -12.637 1.00 15.35 C ATOM 0 H ILE A 7 1.221 2.539 -9.144 1.00 32.24 H new ATOM 0 HA ILE A 7 2.231 3.606 -11.475 1.00 21.32 H new ATOM 0 HB ILE A 7 3.258 1.759 -10.160 1.00 12.30 H new ATOM 0 HG12 ILE A 7 4.038 0.410 -12.084 1.00 61.12 H new ATOM 0 HG13 ILE A 7 2.735 1.046 -13.067 1.00 61.12 H new ATOM 0 HG21 ILE A 7 2.452 -0.547 -10.470 1.00 25.34 H new ATOM 0 HG22 ILE A 7 1.224 0.479 -9.690 1.00 25.34 H new ATOM 0 HG23 ILE A 7 1.073 0.064 -11.415 1.00 25.34 H new ATOM 0 HD11 ILE A 7 4.835 2.208 -13.539 1.00 15.35 H new ATOM 0 HD12 ILE A 7 3.648 3.328 -12.828 1.00 15.35 H new ATOM 0 HD13 ILE A 7 4.972 2.682 -11.829 1.00 15.35 H new ATOM 101 N ILE A 8 -0.518 1.904 -11.920 1.00 24.33 N ATOM 102 CA ILE A 8 -1.550 1.552 -12.886 1.00 73.22 C ATOM 103 C ILE A 8 -2.260 2.796 -13.410 1.00 63.22 C ATOM 104 O ILE A 8 -2.769 2.808 -14.531 1.00 43.42 O ATOM 105 CB ILE A 8 -2.594 0.599 -12.273 1.00 41.34 C ATOM 106 CG1 ILE A 8 -3.387 1.314 -11.177 1.00 22.40 C ATOM 107 CG2 ILE A 8 -1.915 -0.644 -11.719 1.00 70.20 C ATOM 108 CD1 ILE A 8 -4.448 0.447 -10.536 1.00 24.51 C ATOM 0 H ILE A 8 -0.772 1.728 -10.948 1.00 24.33 H new ATOM 0 HA ILE A 8 -1.049 1.047 -13.712 1.00 73.22 H new ATOM 0 HB ILE A 8 -3.288 0.291 -13.055 1.00 41.34 H new ATOM 0 HG12 ILE A 8 -2.697 1.659 -10.407 1.00 22.40 H new ATOM 0 HG13 ILE A 8 -3.860 2.200 -11.601 1.00 22.40 H new ATOM 0 HG21 ILE A 8 -2.665 -1.308 -11.289 1.00 70.20 H new ATOM 0 HG22 ILE A 8 -1.391 -1.161 -12.523 1.00 70.20 H new ATOM 0 HG23 ILE A 8 -1.201 -0.355 -10.947 1.00 70.20 H new ATOM 0 HD11 ILE A 8 -4.970 1.019 -9.769 1.00 24.51 H new ATOM 0 HD12 ILE A 8 -5.160 0.123 -11.295 1.00 24.51 H new ATOM 0 HD13 ILE A 8 -3.979 -0.426 -10.082 1.00 24.51 H new ATOM 120 N LYS A 9 -2.288 3.842 -12.592 1.00 54.51 N ATOM 121 CA LYS A 9 -2.932 5.094 -12.973 1.00 13.14 C ATOM 122 C LYS A 9 -2.015 5.931 -13.859 1.00 24.44 C ATOM 123 O LYS A 9 -2.467 6.839 -14.555 1.00 40.32 O ATOM 124 CB LYS A 9 -3.320 5.892 -11.725 1.00 74.44 C ATOM 125 CG LYS A 9 -4.821 6.028 -11.533 1.00 41.13 C ATOM 126 CD LYS A 9 -5.394 4.849 -10.766 1.00 33.23 C ATOM 127 CE LYS A 9 -5.065 4.936 -9.283 1.00 71.52 C ATOM 128 NZ LYS A 9 -5.643 6.157 -8.657 1.00 60.03 N ATOM 0 H LYS A 9 -1.872 3.848 -11.661 1.00 54.51 H new ATOM 0 HA LYS A 9 -3.832 4.853 -13.538 1.00 13.14 H new ATOM 0 HB2 LYS A 9 -2.892 5.408 -10.847 1.00 74.44 H new ATOM 0 HB3 LYS A 9 -2.878 6.887 -11.788 1.00 74.44 H new ATOM 0 HG2 LYS A 9 -5.038 6.952 -10.997 1.00 41.13 H new ATOM 0 HG3 LYS A 9 -5.308 6.102 -12.505 1.00 41.13 H new ATOM 0 HD2 LYS A 9 -6.475 4.818 -10.899 1.00 33.23 H new ATOM 0 HD3 LYS A 9 -4.996 3.920 -11.174 1.00 33.23 H new ATOM 0 HE2 LYS A 9 -5.447 4.051 -8.774 1.00 71.52 H new ATOM 0 HE3 LYS A 9 -3.983 4.938 -9.151 1.00 71.52 H new ATOM 0 HZ1 LYS A 9 -5.747 6.006 -7.633 1.00 60.03 H new ATOM 0 HZ2 LYS A 9 -5.011 6.966 -8.826 1.00 60.03 H new ATOM 0 HZ3 LYS A 9 -6.575 6.353 -9.074 1.00 60.03 H new ATOM 142 N VAL A 10 -0.723 5.617 -13.828 1.00 52.12 N ATOM 143 CA VAL A 10 0.258 6.338 -14.631 1.00 13.25 C ATOM 144 C VAL A 10 0.607 5.565 -15.897 1.00 60.01 C ATOM 145 O VAL A 10 0.718 6.143 -16.979 1.00 11.24 O ATOM 146 CB VAL A 10 1.548 6.605 -13.833 1.00 10.40 C ATOM 147 CG1 VAL A 10 2.556 7.362 -14.685 1.00 73.21 C ATOM 148 CG2 VAL A 10 1.236 7.371 -12.556 1.00 53.12 C ATOM 0 H VAL A 10 -0.332 4.869 -13.256 1.00 52.12 H new ATOM 0 HA VAL A 10 -0.195 7.291 -14.905 1.00 13.25 H new ATOM 0 HB VAL A 10 1.988 5.647 -13.557 1.00 10.40 H new ATOM 0 HG11 VAL A 10 3.461 7.542 -14.105 1.00 73.21 H new ATOM 0 HG12 VAL A 10 2.802 6.772 -15.568 1.00 73.21 H new ATOM 0 HG13 VAL A 10 2.128 8.316 -14.994 1.00 73.21 H new ATOM 0 HG21 VAL A 10 2.159 7.551 -12.005 1.00 53.12 H new ATOM 0 HG22 VAL A 10 0.772 8.325 -12.808 1.00 53.12 H new ATOM 0 HG23 VAL A 10 0.553 6.787 -11.939 1.00 53.12 H new ATOM 158 N ILE A 11 0.779 4.255 -15.755 1.00 52.04 N ATOM 159 CA ILE A 11 1.114 3.402 -16.889 1.00 0.11 C ATOM 160 C ILE A 11 0.145 3.619 -18.046 1.00 50.50 C ATOM 161 O ILE A 11 0.509 3.467 -19.212 1.00 73.14 O ATOM 162 CB ILE A 11 1.101 1.913 -16.496 1.00 61.01 C ATOM 163 CG1 ILE A 11 1.684 1.060 -17.625 1.00 4.24 C ATOM 164 CG2 ILE A 11 -0.314 1.465 -16.164 1.00 15.11 C ATOM 165 CD1 ILE A 11 2.015 -0.355 -17.204 1.00 11.30 C ATOM 0 H ILE A 11 0.692 3.761 -14.867 1.00 52.04 H new ATOM 0 HA ILE A 11 2.120 3.678 -17.205 1.00 0.11 H new ATOM 0 HB ILE A 11 1.721 1.781 -15.609 1.00 61.01 H new ATOM 0 HG12 ILE A 11 0.972 1.028 -18.450 1.00 4.24 H new ATOM 0 HG13 ILE A 11 2.588 1.539 -18.002 1.00 4.24 H new ATOM 0 HG21 ILE A 11 -0.307 0.410 -15.888 1.00 15.11 H new ATOM 0 HG22 ILE A 11 -0.697 2.055 -15.331 1.00 15.11 H new ATOM 0 HG23 ILE A 11 -0.955 1.608 -17.034 1.00 15.11 H new ATOM 0 HD11 ILE A 11 2.424 -0.901 -18.054 1.00 11.30 H new ATOM 0 HD12 ILE A 11 2.750 -0.333 -16.400 1.00 11.30 H new ATOM 0 HD13 ILE A 11 1.110 -0.852 -16.855 1.00 11.30 H new ATOM 177 N LYS A 12 -1.091 3.979 -17.716 1.00 21.31 N ATOM 178 CA LYS A 12 -2.114 4.221 -18.727 1.00 5.14 C ATOM 179 C LYS A 12 -1.828 5.509 -19.492 1.00 4.21 C ATOM 180 O LYS A 12 -1.990 5.567 -20.711 1.00 2.22 O ATOM 181 CB LYS A 12 -3.496 4.299 -18.075 1.00 21.23 C ATOM 182 CG LYS A 12 -3.970 2.977 -17.496 1.00 14.24 C ATOM 183 CD LYS A 12 -4.144 1.925 -18.578 1.00 34.34 C ATOM 184 CE LYS A 12 -4.759 0.650 -18.021 1.00 73.31 C ATOM 185 NZ LYS A 12 -6.247 0.718 -17.992 1.00 63.25 N ATOM 0 H LYS A 12 -1.409 4.110 -16.756 1.00 21.31 H new ATOM 0 HA LYS A 12 -2.098 3.389 -19.431 1.00 5.14 H new ATOM 0 HB2 LYS A 12 -3.473 5.046 -17.282 1.00 21.23 H new ATOM 0 HB3 LYS A 12 -4.219 4.642 -18.815 1.00 21.23 H new ATOM 0 HG2 LYS A 12 -3.251 2.624 -16.756 1.00 14.24 H new ATOM 0 HG3 LYS A 12 -4.916 3.125 -16.976 1.00 14.24 H new ATOM 0 HD2 LYS A 12 -4.778 2.319 -19.372 1.00 34.34 H new ATOM 0 HD3 LYS A 12 -3.176 1.698 -19.026 1.00 34.34 H new ATOM 0 HE2 LYS A 12 -4.446 -0.199 -18.628 1.00 73.31 H new ATOM 0 HE3 LYS A 12 -4.384 0.476 -17.012 1.00 73.31 H new ATOM 0 HZ1 LYS A 12 -6.628 -0.170 -17.606 1.00 63.25 H new ATOM 0 HZ2 LYS A 12 -6.547 1.513 -17.392 1.00 63.25 H new ATOM 0 HZ3 LYS A 12 -6.607 0.858 -18.958 1.00 63.25 H new ATOM 199 N SER A 13 -1.400 6.539 -18.769 1.00 12.31 N ATOM 200 CA SER A 13 -1.094 7.827 -19.380 1.00 42.40 C ATOM 201 C SER A 13 0.169 7.738 -20.232 1.00 33.10 C ATOM 202 O SER A 13 0.345 8.499 -21.184 1.00 12.50 O ATOM 203 CB SER A 13 -0.920 8.899 -18.302 1.00 33.11 C ATOM 204 OG SER A 13 -1.129 10.196 -18.834 1.00 23.25 O ATOM 0 H SER A 13 -1.257 6.507 -17.760 1.00 12.31 H new ATOM 0 HA SER A 13 -1.929 8.102 -20.025 1.00 42.40 H new ATOM 0 HB2 SER A 13 -1.623 8.719 -17.489 1.00 33.11 H new ATOM 0 HB3 SER A 13 0.082 8.834 -17.878 1.00 33.11 H new ATOM 0 HG SER A 13 -1.014 10.863 -18.125 1.00 23.25 H new ATOM 210 N LEU A 14 1.045 6.802 -19.883 1.00 51.51 N ATOM 211 CA LEU A 14 2.292 6.612 -20.615 1.00 25.42 C ATOM 212 C LEU A 14 2.033 5.976 -21.977 1.00 1.01 C ATOM 213 O LEU A 14 2.405 6.530 -23.012 1.00 20.20 O ATOM 214 CB LEU A 14 3.253 5.738 -19.806 1.00 35.41 C ATOM 215 CG LEU A 14 4.275 6.482 -18.946 1.00 32.40 C ATOM 216 CD1 LEU A 14 5.154 7.371 -19.811 1.00 51.04 C ATOM 217 CD2 LEU A 14 3.573 7.303 -17.874 1.00 62.02 C ATOM 0 H LEU A 14 0.915 6.163 -19.098 1.00 51.51 H new ATOM 0 HA LEU A 14 2.745 7.591 -20.772 1.00 25.42 H new ATOM 0 HB2 LEU A 14 2.664 5.091 -19.156 1.00 35.41 H new ATOM 0 HB3 LEU A 14 3.792 5.090 -20.497 1.00 35.41 H new ATOM 0 HG LEU A 14 4.911 5.747 -18.453 1.00 32.40 H new ATOM 0 HD11 LEU A 14 5.875 7.893 -19.182 1.00 51.04 H new ATOM 0 HD12 LEU A 14 5.685 6.759 -20.540 1.00 51.04 H new ATOM 0 HD13 LEU A 14 4.533 8.100 -20.332 1.00 51.04 H new ATOM 0 HD21 LEU A 14 4.316 7.826 -17.271 1.00 62.02 H new ATOM 0 HD22 LEU A 14 2.912 8.030 -18.347 1.00 62.02 H new ATOM 0 HD23 LEU A 14 2.987 6.642 -17.235 1.00 62.02 H new ATOM 229 N ILE A 15 1.392 4.813 -21.969 1.00 34.55 N ATOM 230 CA ILE A 15 1.080 4.104 -23.203 1.00 74.14 C ATOM 231 C ILE A 15 0.308 4.996 -24.169 1.00 52.45 C ATOM 232 O ILE A 15 0.414 4.848 -25.386 1.00 63.23 O ATOM 233 CB ILE A 15 0.257 2.831 -22.930 1.00 30.03 C ATOM 234 CG1 ILE A 15 1.020 1.897 -21.988 1.00 12.34 C ATOM 235 CG2 ILE A 15 -0.072 2.122 -24.235 1.00 11.01 C ATOM 236 CD1 ILE A 15 0.143 0.855 -21.330 1.00 23.51 C ATOM 0 H ILE A 15 1.078 4.341 -21.121 1.00 34.55 H new ATOM 0 HA ILE A 15 2.032 3.822 -23.653 1.00 74.14 H new ATOM 0 HB ILE A 15 -0.678 3.117 -22.449 1.00 30.03 H new ATOM 0 HG12 ILE A 15 1.809 1.395 -22.548 1.00 12.34 H new ATOM 0 HG13 ILE A 15 1.506 2.492 -21.215 1.00 12.34 H new ATOM 0 HG21 ILE A 15 -0.654 1.225 -24.025 1.00 11.01 H new ATOM 0 HG22 ILE A 15 -0.651 2.788 -24.875 1.00 11.01 H new ATOM 0 HG23 ILE A 15 0.852 1.845 -24.742 1.00 11.01 H new ATOM 0 HD11 ILE A 15 0.750 0.229 -20.677 1.00 23.51 H new ATOM 0 HD12 ILE A 15 -0.631 1.349 -20.743 1.00 23.51 H new ATOM 0 HD13 ILE A 15 -0.323 0.235 -22.096 1.00 23.51 H new ATOM 248 N GLU A 16 -0.468 5.925 -23.618 1.00 22.41 N ATOM 249 CA GLU A 16 -1.257 6.842 -24.432 1.00 4.13 C ATOM 250 C GLU A 16 -0.352 7.776 -25.230 1.00 50.15 C ATOM 251 O GLU A 16 -0.411 7.812 -26.459 1.00 50.21 O ATOM 252 CB GLU A 16 -2.200 7.661 -23.548 1.00 31.41 C ATOM 253 CG GLU A 16 -3.559 7.012 -23.344 1.00 60.02 C ATOM 254 CD GLU A 16 -4.524 7.905 -22.589 1.00 31.34 C ATOM 255 OE1 GLU A 16 -4.442 7.946 -21.343 1.00 41.01 O ATOM 256 OE2 GLU A 16 -5.361 8.561 -23.242 1.00 53.41 O ATOM 0 H GLU A 16 -0.567 6.062 -22.612 1.00 22.41 H new ATOM 0 HA GLU A 16 -1.848 6.251 -25.131 1.00 4.13 H new ATOM 0 HB2 GLU A 16 -1.731 7.816 -22.576 1.00 31.41 H new ATOM 0 HB3 GLU A 16 -2.340 8.645 -23.995 1.00 31.41 H new ATOM 0 HG2 GLU A 16 -3.986 6.760 -24.314 1.00 60.02 H new ATOM 0 HG3 GLU A 16 -3.433 6.077 -22.799 1.00 60.02 H new ATOM 263 N GLN A 17 0.483 8.530 -24.523 1.00 21.24 N ATOM 264 CA GLN A 17 1.399 9.465 -25.165 1.00 70.23 C ATOM 265 C GLN A 17 2.429 8.723 -26.011 1.00 3.53 C ATOM 266 O GLN A 17 2.909 9.242 -27.019 1.00 4.12 O ATOM 267 CB GLN A 17 2.106 10.323 -24.114 1.00 70.45 C ATOM 268 CG GLN A 17 3.108 9.550 -23.272 1.00 32.31 C ATOM 269 CD GLN A 17 3.906 10.446 -22.346 1.00 45.13 C ATOM 270 OE1 GLN A 17 5.057 10.782 -22.629 1.00 11.12 O ATOM 271 NE2 GLN A 17 3.299 10.839 -21.233 1.00 0.12 N ATOM 0 H GLN A 17 0.544 8.512 -23.505 1.00 21.24 H new ATOM 0 HA GLN A 17 0.817 10.113 -25.820 1.00 70.23 H new ATOM 0 HB2 GLN A 17 2.620 11.144 -24.613 1.00 70.45 H new ATOM 0 HB3 GLN A 17 1.358 10.768 -23.457 1.00 70.45 H new ATOM 0 HG2 GLN A 17 2.580 8.802 -22.681 1.00 32.31 H new ATOM 0 HG3 GLN A 17 3.791 9.013 -23.929 1.00 32.31 H new ATOM 0 HE21 GLN A 17 2.344 10.537 -21.039 1.00 0.12 H new ATOM 0 HE22 GLN A 17 3.787 11.444 -20.572 1.00 0.12 H new ATOM 280 N PHE A 18 2.765 7.507 -25.593 1.00 44.42 N ATOM 281 CA PHE A 18 3.740 6.695 -26.311 1.00 62.24 C ATOM 282 C PHE A 18 3.309 6.481 -27.760 1.00 1.45 C ATOM 283 O PHE A 18 3.968 6.945 -28.691 1.00 53.30 O ATOM 284 CB PHE A 18 3.920 5.343 -25.617 1.00 2.53 C ATOM 285 CG PHE A 18 5.087 5.306 -24.672 1.00 64.21 C ATOM 286 CD1 PHE A 18 6.015 4.278 -24.736 1.00 54.33 C ATOM 287 CD2 PHE A 18 5.257 6.298 -23.720 1.00 21.23 C ATOM 288 CE1 PHE A 18 7.090 4.241 -23.869 1.00 21.22 C ATOM 289 CE2 PHE A 18 6.331 6.266 -22.850 1.00 73.20 C ATOM 290 CZ PHE A 18 7.248 5.235 -22.924 1.00 13.52 C ATOM 0 H PHE A 18 2.377 7.063 -24.761 1.00 44.42 H new ATOM 0 HA PHE A 18 4.691 7.228 -26.308 1.00 62.24 H new ATOM 0 HB2 PHE A 18 3.010 5.101 -25.068 1.00 2.53 H new ATOM 0 HB3 PHE A 18 4.051 4.569 -26.374 1.00 2.53 H new ATOM 0 HD1 PHE A 18 5.896 3.497 -25.472 1.00 54.33 H new ATOM 0 HD2 PHE A 18 4.543 7.105 -23.657 1.00 21.23 H new ATOM 0 HE1 PHE A 18 7.806 3.435 -23.930 1.00 21.22 H new ATOM 0 HE2 PHE A 18 6.453 7.046 -22.113 1.00 73.20 H new ATOM 0 HZ PHE A 18 8.087 5.207 -22.244 1.00 13.52 H new ATOM 300 N THR A 19 2.198 5.775 -27.942 1.00 33.11 N ATOM 301 CA THR A 19 1.678 5.498 -29.275 1.00 65.32 C ATOM 302 C THR A 19 1.425 6.788 -30.046 1.00 14.33 C ATOM 303 O THR A 19 1.651 6.857 -31.253 1.00 24.11 O ATOM 304 CB THR A 19 0.371 4.686 -29.211 1.00 61.32 C ATOM 305 OG1 THR A 19 -0.687 5.501 -28.696 1.00 54.12 O ATOM 306 CG2 THR A 19 0.541 3.454 -28.335 1.00 24.10 C ATOM 0 H THR A 19 1.641 5.384 -27.182 1.00 33.11 H new ATOM 0 HA THR A 19 2.436 4.911 -29.794 1.00 65.32 H new ATOM 0 HB THR A 19 0.121 4.362 -30.221 1.00 61.32 H new ATOM 0 HG1 THR A 19 -0.330 6.109 -28.015 1.00 54.12 H new ATOM 0 HG21 THR A 19 -0.395 2.897 -28.305 1.00 24.10 H new ATOM 0 HG22 THR A 19 1.327 2.821 -28.746 1.00 24.10 H new ATOM 0 HG23 THR A 19 0.813 3.760 -27.325 1.00 24.10 H new