USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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 GLY N :NH3+ -176:sc= -0.102 (180deg=-0.148) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 177:sc= -0.746 (180deg=-0.753) USER MOD Single : A 25 HIS : no HE2:sc= -0.385 K(o=-0.39,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.443 1.739 9.093 1.00 0.00 N ATOM 2 CA GLY A 1 53.382 2.728 9.040 1.00 0.00 C ATOM 3 C GLY A 1 53.616 3.751 7.945 1.00 0.00 C ATOM 4 O GLY A 1 52.717 4.516 7.596 1.00 0.00 O ATOM 0 H1 GLY A 1 54.212 1.020 9.808 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.540 1.284 8.163 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.338 2.204 9.346 1.00 0.00 H new ATOM 0 HA2 GLY A 1 52.428 2.228 8.872 1.00 0.00 H new ATOM 0 HA3 GLY A 1 53.311 3.236 10.002 1.00 0.00 H new ATOM 10 N ARG A 2 54.828 3.763 7.403 1.00 0.00 N ATOM 11 CA ARG A 2 55.171 4.702 6.341 1.00 0.00 C ATOM 12 C ARG A 2 56.550 4.386 5.769 1.00 0.00 C ATOM 13 O ARG A 2 57.355 3.707 6.404 1.00 0.00 O ATOM 14 CB ARG A 2 55.154 6.136 6.881 1.00 0.00 C ATOM 15 CG ARG A 2 56.106 6.250 8.076 1.00 0.00 C ATOM 16 CD ARG A 2 55.919 7.612 8.747 1.00 0.00 C ATOM 17 NE ARG A 2 56.878 7.746 9.880 1.00 0.00 N ATOM 18 CZ ARG A 2 56.930 8.856 10.563 1.00 0.00 C ATOM 19 NH1 ARG A 2 55.990 9.139 11.423 1.00 0.00 N ATOM 20 NH2 ARG A 2 57.922 9.684 10.387 1.00 0.00 N ATOM 0 H ARG A 2 55.585 3.138 7.679 1.00 0.00 H new ATOM 0 HA ARG A 2 54.431 4.606 5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 2 55.453 6.833 6.098 1.00 0.00 H new ATOM 0 HB3 ARG A 2 54.143 6.409 7.182 1.00 0.00 H new ATOM 0 HG2 ARG A 2 55.908 5.450 8.790 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.138 6.134 7.745 1.00 0.00 H new ATOM 0 HD2 ARG A 2 56.081 8.411 8.023 1.00 0.00 H new ATOM 0 HD3 ARG A 2 54.896 7.713 9.109 1.00 0.00 H new ATOM 0 HE ARG A 2 57.494 6.969 10.121 1.00 0.00 H new ATOM 0 HH11 ARG A 2 55.214 8.492 11.562 1.00 0.00 H new ATOM 0 HH12 ARG A 2 56.032 10.007 11.957 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.657 9.464 9.715 1.00 0.00 H new ATOM 0 HH22 ARG A 2 57.963 10.552 10.921 1.00 0.00 H new ATOM 34 N ARG A 3 56.814 4.884 4.561 1.00 0.00 N ATOM 35 CA ARG A 3 58.100 4.655 3.896 1.00 0.00 C ATOM 36 C ARG A 3 58.498 5.881 3.080 1.00 0.00 C ATOM 37 O ARG A 3 59.330 6.680 3.508 1.00 0.00 O ATOM 38 CB ARG A 3 58.003 3.438 2.974 1.00 0.00 C ATOM 39 CG ARG A 3 57.709 2.185 3.804 1.00 0.00 C ATOM 40 CD ARG A 3 57.893 0.938 2.935 1.00 0.00 C ATOM 41 NE ARG A 3 56.954 0.993 1.780 1.00 0.00 N ATOM 42 CZ ARG A 3 56.811 -0.049 1.006 1.00 0.00 C ATOM 43 NH1 ARG A 3 57.140 0.024 -0.254 1.00 0.00 N ATOM 44 NH2 ARG A 3 56.337 -1.163 1.492 1.00 0.00 N ATOM 0 H ARG A 3 56.157 5.448 4.022 1.00 0.00 H new ATOM 0 HA ARG A 3 58.858 4.472 4.658 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.215 3.590 2.236 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.935 3.311 2.424 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.376 2.142 4.665 1.00 0.00 H new ATOM 0 HG3 ARG A 3 56.691 2.224 4.191 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.921 0.879 2.579 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.708 0.040 3.525 1.00 0.00 H new ATOM 0 HE ARG A 3 56.423 1.844 1.594 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.509 0.895 -0.635 1.00 0.00 H new ATOM 0 HH12 ARG A 3 57.028 -0.790 -0.858 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.078 -1.220 2.477 1.00 0.00 H new ATOM 0 HH22 ARG A 3 56.225 -1.977 0.887 1.00 0.00 H new ATOM 58 N LYS A 4 57.895 6.024 1.902 1.00 0.00 N ATOM 59 CA LYS A 4 58.192 7.160 1.036 1.00 0.00 C ATOM 60 C LYS A 4 57.521 8.424 1.566 1.00 0.00 C ATOM 61 O LYS A 4 57.413 9.425 0.859 1.00 0.00 O ATOM 62 CB LYS A 4 57.702 6.876 -0.386 1.00 0.00 C ATOM 63 CG LYS A 4 58.328 5.575 -0.892 1.00 0.00 C ATOM 64 CD LYS A 4 57.719 5.209 -2.247 1.00 0.00 C ATOM 65 CE LYS A 4 58.475 4.020 -2.843 1.00 0.00 C ATOM 66 NZ LYS A 4 57.765 3.542 -4.063 1.00 0.00 N ATOM 0 H LYS A 4 57.204 5.373 1.529 1.00 0.00 H new ATOM 0 HA LYS A 4 59.271 7.312 1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.615 6.798 -0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.970 7.701 -1.046 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.408 5.691 -0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.155 4.773 -0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.664 4.960 -2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.771 6.062 -2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 4 59.495 4.312 -3.094 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.545 3.215 -2.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.278 2.734 -4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.800 3.248 -3.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.721 4.310 -4.762 1.00 0.00 H new ATOM 80 N ARG A 5 57.072 8.366 2.817 1.00 0.00 N ATOM 81 CA ARG A 5 56.412 9.508 3.438 1.00 0.00 C ATOM 82 C ARG A 5 55.246 9.988 2.576 1.00 0.00 C ATOM 83 O ARG A 5 55.294 11.072 1.996 1.00 0.00 O ATOM 84 CB ARG A 5 57.420 10.649 3.634 1.00 0.00 C ATOM 85 CG ARG A 5 56.855 11.699 4.610 1.00 0.00 C ATOM 86 CD ARG A 5 56.760 11.133 6.046 1.00 0.00 C ATOM 87 NE ARG A 5 56.975 12.243 7.026 1.00 0.00 N ATOM 88 CZ ARG A 5 58.183 12.567 7.407 1.00 0.00 C ATOM 89 NH1 ARG A 5 58.403 12.932 8.640 1.00 0.00 N ATOM 90 NH2 ARG A 5 59.171 12.524 6.555 1.00 0.00 N ATOM 0 H ARG A 5 57.153 7.545 3.417 1.00 0.00 H new ATOM 0 HA ARG A 5 56.023 9.200 4.408 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.359 10.252 4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.642 11.116 2.675 1.00 0.00 H new ATOM 0 HG2 ARG A 5 57.492 12.583 4.606 1.00 0.00 H new ATOM 0 HG3 ARG A 5 55.867 12.016 4.275 1.00 0.00 H new ATOM 0 HD2 ARG A 5 55.784 10.675 6.205 1.00 0.00 H new ATOM 0 HD3 ARG A 5 57.507 10.352 6.192 1.00 0.00 H new ATOM 0 HE ARG A 5 56.173 12.751 7.400 1.00 0.00 H new ATOM 0 HH11 ARG A 5 57.632 12.965 9.307 1.00 0.00 H new ATOM 0 HH12 ARG A 5 59.346 13.185 8.937 1.00 0.00 H new ATOM 0 HH21 ARG A 5 59.001 12.237 5.591 1.00 0.00 H new ATOM 0 HH22 ARG A 5 60.113 12.777 6.853 1.00 0.00 H new ATOM 104 N LYS A 6 54.203 9.168 2.496 1.00 0.00 N ATOM 105 CA LYS A 6 53.028 9.512 1.701 1.00 0.00 C ATOM 106 C LYS A 6 53.437 9.909 0.286 1.00 0.00 C ATOM 107 O LYS A 6 53.683 11.080 -0.001 1.00 0.00 O ATOM 108 CB LYS A 6 52.266 10.664 2.358 1.00 0.00 C ATOM 109 CG LYS A 6 52.043 10.350 3.839 1.00 0.00 C ATOM 110 CD LYS A 6 51.145 11.423 4.457 1.00 0.00 C ATOM 111 CE LYS A 6 50.778 11.021 5.886 1.00 0.00 C ATOM 112 NZ LYS A 6 49.965 12.101 6.513 1.00 0.00 N ATOM 0 H LYS A 6 54.146 8.266 2.969 1.00 0.00 H new ATOM 0 HA LYS A 6 52.381 8.636 1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 6 52.828 11.592 2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 6 51.309 10.812 1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 6 51.583 9.368 3.948 1.00 0.00 H new ATOM 0 HG3 LYS A 6 52.999 10.314 4.362 1.00 0.00 H new ATOM 0 HD2 LYS A 6 51.658 12.385 4.459 1.00 0.00 H new ATOM 0 HD3 LYS A 6 50.242 11.545 3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 6 50.217 10.086 5.879 1.00 0.00 H new ATOM 0 HE3 LYS A 6 51.682 10.846 6.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 49.715 11.828 7.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 50.515 12.983 6.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 49.096 12.247 5.960 1.00 0.00 H new ATOM 126 N TRP A 7 53.499 8.916 -0.590 1.00 0.00 N ATOM 127 CA TRP A 7 53.870 9.136 -1.981 1.00 0.00 C ATOM 128 C TRP A 7 53.581 7.871 -2.771 1.00 0.00 C ATOM 129 O TRP A 7 53.537 7.878 -4.001 1.00 0.00 O ATOM 130 CB TRP A 7 55.355 9.489 -2.088 1.00 0.00 C ATOM 131 CG TRP A 7 55.673 9.894 -3.492 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.917 9.035 -4.511 1.00 0.00 C ATOM 133 CD2 TRP A 7 55.784 11.235 -4.049 1.00 0.00 C ATOM 134 NE1 TRP A 7 56.172 9.764 -5.661 1.00 0.00 N ATOM 135 CE2 TRP A 7 56.103 11.123 -5.433 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.640 12.533 -3.496 1.00 0.00 C ATOM 137 CZ2 TRP A 7 56.274 12.260 -6.242 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.812 13.681 -4.307 1.00 0.00 C ATOM 139 CH2 TRP A 7 56.128 13.543 -5.677 1.00 0.00 C ATOM 0 H TRP A 7 53.296 7.943 -0.360 1.00 0.00 H new ATOM 0 HA TRP A 7 53.290 9.967 -2.384 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.597 10.300 -1.401 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.965 8.633 -1.798 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.913 7.957 -4.438 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.385 9.347 -6.567 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.398 12.647 -2.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 56.516 12.151 -7.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 55.701 14.665 -3.877 1.00 0.00 H new ATOM 0 HH2 TRP A 7 56.258 14.421 -6.292 1.00 0.00 H new ATOM 150 N LEU A 8 53.371 6.789 -2.032 1.00 0.00 N ATOM 151 CA LEU A 8 53.063 5.494 -2.626 1.00 0.00 C ATOM 152 C LEU A 8 51.597 5.459 -3.062 1.00 0.00 C ATOM 153 O LEU A 8 51.195 4.603 -3.849 1.00 0.00 O ATOM 154 CB LEU A 8 53.359 4.355 -1.614 1.00 0.00 C ATOM 155 CG LEU A 8 53.219 4.852 -0.162 1.00 0.00 C ATOM 156 CD1 LEU A 8 51.820 5.459 0.081 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.433 3.663 0.782 1.00 0.00 C ATOM 0 H LEU A 8 53.409 6.783 -1.013 1.00 0.00 H new ATOM 0 HA LEU A 8 53.693 5.345 -3.503 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.673 3.525 -1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.367 3.974 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 8 53.962 5.627 0.024 1.00 0.00 H new ATOM 0 HD11 LEU A 8 51.747 5.802 1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.667 6.301 -0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 8 51.058 4.702 -0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.337 3.997 1.815 1.00 0.00 H new ATOM 0 HD22 LEU A 8 52.685 2.897 0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.429 3.249 0.625 1.00 0.00 H new ATOM 169 N ARG A 9 50.809 6.399 -2.549 1.00 0.00 N ATOM 170 CA ARG A 9 49.395 6.470 -2.899 1.00 0.00 C ATOM 171 C ARG A 9 48.711 5.128 -2.652 1.00 0.00 C ATOM 172 O ARG A 9 48.244 4.478 -3.587 1.00 0.00 O ATOM 173 CB ARG A 9 49.248 6.857 -4.377 1.00 0.00 C ATOM 174 CG ARG A 9 49.925 8.217 -4.651 1.00 0.00 C ATOM 175 CD ARG A 9 49.004 9.376 -4.239 1.00 0.00 C ATOM 176 NE ARG A 9 49.596 10.663 -4.702 1.00 0.00 N ATOM 177 CZ ARG A 9 48.882 11.755 -4.682 1.00 0.00 C ATOM 178 NH1 ARG A 9 48.716 12.447 -5.777 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.334 12.155 -3.568 1.00 0.00 N ATOM 0 H ARG A 9 51.122 7.116 -1.895 1.00 0.00 H new ATOM 0 HA ARG A 9 48.920 7.225 -2.272 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.696 6.088 -5.006 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.192 6.910 -4.642 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.864 8.279 -4.101 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.170 8.300 -5.710 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.013 9.241 -4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.878 9.389 -3.156 1.00 0.00 H new ATOM 0 HE ARG A 9 50.560 10.690 -5.035 1.00 0.00 H new ATOM 0 HH11 ARG A 9 49.144 12.134 -6.648 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.158 13.301 -5.761 1.00 0.00 H new ATOM 0 HH21 ARG A 9 48.464 11.614 -2.713 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.776 13.009 -3.552 1.00 0.00 H new ATOM 193 N ARG A 10 48.655 4.717 -1.383 1.00 0.00 N ATOM 194 CA ARG A 10 48.025 3.443 -1.011 1.00 0.00 C ATOM 195 C ARG A 10 46.575 3.662 -0.588 1.00 0.00 C ATOM 196 O ARG A 10 45.670 2.958 -1.036 1.00 0.00 O ATOM 197 CB ARG A 10 48.811 2.798 0.138 1.00 0.00 C ATOM 198 CG ARG A 10 48.675 3.648 1.415 1.00 0.00 C ATOM 199 CD ARG A 10 49.777 3.275 2.413 1.00 0.00 C ATOM 200 NE ARG A 10 49.589 1.865 2.860 1.00 0.00 N ATOM 201 CZ ARG A 10 50.259 1.408 3.883 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.023 0.207 4.334 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.167 2.152 4.453 1.00 0.00 N ATOM 0 H ARG A 10 49.036 5.244 -0.597 1.00 0.00 H new ATOM 0 HA ARG A 10 48.035 2.781 -1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.440 1.790 0.322 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.862 2.706 -0.137 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.742 4.707 1.166 1.00 0.00 H new ATOM 0 HG3 ARG A 10 47.695 3.488 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.757 3.393 1.950 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.747 3.946 3.271 1.00 0.00 H new ATOM 0 HE ARG A 10 48.936 1.257 2.366 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.315 -0.375 3.887 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.547 -0.150 5.133 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.353 3.090 4.099 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.691 1.795 5.252 1.00 0.00 H new ATOM 217 N ILE A 11 46.367 4.657 0.270 1.00 0.00 N ATOM 218 CA ILE A 11 45.036 5.008 0.763 1.00 0.00 C ATOM 219 C ILE A 11 44.857 6.500 0.583 1.00 0.00 C ATOM 220 O ILE A 11 43.740 7.008 0.504 1.00 0.00 O ATOM 221 CB ILE A 11 44.883 4.644 2.261 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.438 4.897 2.734 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.842 5.497 3.103 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.447 3.959 2.011 1.00 0.00 C ATOM 0 H ILE A 11 47.114 5.243 0.643 1.00 0.00 H new ATOM 0 HA ILE A 11 44.281 4.452 0.207 1.00 0.00 H new ATOM 0 HB ILE A 11 45.120 3.587 2.384 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.372 4.742 3.811 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.166 5.935 2.544 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.731 5.238 4.156 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.868 5.308 2.789 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.609 6.552 2.963 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.435 4.158 2.363 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.498 4.134 0.936 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.707 2.922 2.223 1.00 0.00 H new ATOM 236 N GLY A 12 45.987 7.189 0.490 1.00 0.00 N ATOM 237 CA GLY A 12 45.968 8.618 0.287 1.00 0.00 C ATOM 238 C GLY A 12 45.198 8.971 -0.966 1.00 0.00 C ATOM 239 O GLY A 12 44.490 9.976 -1.012 1.00 0.00 O ATOM 0 H GLY A 12 46.919 6.778 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.513 9.106 1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.989 8.993 0.210 1.00 0.00 H new ATOM 243 N LYS A 13 45.323 8.125 -1.984 1.00 0.00 N ATOM 244 CA LYS A 13 44.614 8.354 -3.236 1.00 0.00 C ATOM 245 C LYS A 13 43.129 8.553 -2.960 1.00 0.00 C ATOM 246 O LYS A 13 42.393 9.088 -3.789 1.00 0.00 O ATOM 247 CB LYS A 13 44.802 7.157 -4.167 1.00 0.00 C ATOM 248 CG LYS A 13 44.021 7.384 -5.466 1.00 0.00 C ATOM 249 CD LYS A 13 44.457 6.357 -6.521 1.00 0.00 C ATOM 250 CE LYS A 13 44.320 4.933 -5.964 1.00 0.00 C ATOM 251 NZ LYS A 13 44.317 3.960 -7.093 1.00 0.00 N ATOM 0 H LYS A 13 45.901 7.285 -1.967 1.00 0.00 H new ATOM 0 HA LYS A 13 45.017 9.248 -3.712 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.860 7.018 -4.387 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.456 6.246 -3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.951 7.294 -5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.196 8.395 -5.835 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.847 6.465 -7.418 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.490 6.543 -6.814 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.143 4.716 -5.284 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.399 4.842 -5.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.224 2.994 -6.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.517 4.164 -7.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.208 4.041 -7.624 1.00 0.00 H new ATOM 265 N GLY A 14 42.700 8.109 -1.782 1.00 0.00 N ATOM 266 CA GLY A 14 41.308 8.223 -1.376 1.00 0.00 C ATOM 267 C GLY A 14 41.050 9.471 -0.557 1.00 0.00 C ATOM 268 O GLY A 14 39.987 10.082 -0.672 1.00 0.00 O ATOM 0 H GLY A 14 43.303 7.665 -1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.673 8.234 -2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.028 7.345 -0.794 1.00 0.00 H new ATOM 272 N VAL A 15 42.020 9.849 0.290 1.00 0.00 N ATOM 273 CA VAL A 15 41.873 11.038 1.151 1.00 0.00 C ATOM 274 C VAL A 15 42.944 12.091 0.856 1.00 0.00 C ATOM 275 O VAL A 15 42.636 13.279 0.757 1.00 0.00 O ATOM 276 CB VAL A 15 41.961 10.654 2.643 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.744 9.806 3.019 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.242 9.852 2.909 1.00 0.00 C ATOM 0 H VAL A 15 42.906 9.356 0.399 1.00 0.00 H new ATOM 0 HA VAL A 15 40.891 11.458 0.933 1.00 0.00 H new ATOM 0 HB VAL A 15 41.980 11.563 3.244 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.803 9.533 4.073 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.833 10.378 2.843 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.728 8.902 2.410 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.293 9.587 3.965 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.234 8.943 2.307 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.110 10.455 2.644 1.00 0.00 H new ATOM 288 N LYS A 16 44.196 11.665 0.734 1.00 0.00 N ATOM 289 CA LYS A 16 45.284 12.605 0.471 1.00 0.00 C ATOM 290 C LYS A 16 44.941 13.534 -0.691 1.00 0.00 C ATOM 291 O LYS A 16 45.118 14.749 -0.591 1.00 0.00 O ATOM 292 CB LYS A 16 46.578 11.849 0.166 1.00 0.00 C ATOM 293 CG LYS A 16 47.727 12.845 -0.001 1.00 0.00 C ATOM 294 CD LYS A 16 49.051 12.083 -0.097 1.00 0.00 C ATOM 295 CE LYS A 16 50.203 13.077 -0.253 1.00 0.00 C ATOM 296 NZ LYS A 16 50.078 13.779 -1.562 1.00 0.00 N ATOM 0 H LYS A 16 44.483 10.689 0.811 1.00 0.00 H new ATOM 0 HA LYS A 16 45.425 13.211 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.802 11.151 0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.460 11.258 -0.742 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.575 13.446 -0.898 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.752 13.534 0.844 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.199 11.476 0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 16 49.029 11.400 -0.946 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.187 13.800 0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 16 51.158 12.555 -0.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.831 14.491 -1.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.164 13.089 -2.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.151 14.247 -1.618 1.00 0.00 H new ATOM 310 N ILE A 17 44.453 12.967 -1.792 1.00 0.00 N ATOM 311 CA ILE A 17 44.099 13.778 -2.952 1.00 0.00 C ATOM 312 C ILE A 17 42.846 14.608 -2.658 1.00 0.00 C ATOM 313 O ILE A 17 42.820 15.815 -2.901 1.00 0.00 O ATOM 314 CB ILE A 17 43.862 12.890 -4.198 1.00 0.00 C ATOM 315 CG1 ILE A 17 43.739 13.765 -5.463 1.00 0.00 C ATOM 316 CG2 ILE A 17 42.580 12.065 -4.022 1.00 0.00 C ATOM 317 CD1 ILE A 17 45.092 14.419 -5.823 1.00 0.00 C ATOM 0 H ILE A 17 44.296 11.965 -1.904 1.00 0.00 H new ATOM 0 HA ILE A 17 44.932 14.450 -3.160 1.00 0.00 H new ATOM 0 HB ILE A 17 44.712 12.217 -4.309 1.00 0.00 H new ATOM 0 HG12 ILE A 17 43.393 13.156 -6.298 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.989 14.539 -5.301 1.00 0.00 H new ATOM 0 HG21 ILE A 17 42.423 11.444 -4.904 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.675 11.428 -3.142 1.00 0.00 H new ATOM 0 HG23 ILE A 17 41.730 12.736 -3.894 1.00 0.00 H new ATOM 0 HD11 ILE A 17 44.974 15.029 -6.718 1.00 0.00 H new ATOM 0 HD12 ILE A 17 45.424 15.047 -4.996 1.00 0.00 H new ATOM 0 HD13 ILE A 17 45.834 13.642 -6.008 1.00 0.00 H new ATOM 329 N ILE A 18 41.810 13.955 -2.119 1.00 0.00 N ATOM 330 CA ILE A 18 40.552 14.632 -1.772 1.00 0.00 C ATOM 331 C ILE A 18 40.087 14.155 -0.396 1.00 0.00 C ATOM 332 O ILE A 18 39.351 13.175 -0.282 1.00 0.00 O ATOM 333 CB ILE A 18 39.432 14.336 -2.812 1.00 0.00 C ATOM 334 CG1 ILE A 18 39.802 14.960 -4.185 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.099 14.934 -2.314 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.113 14.200 -5.331 1.00 0.00 C ATOM 0 H ILE A 18 41.817 12.956 -1.913 1.00 0.00 H new ATOM 0 HA ILE A 18 40.739 15.706 -1.768 1.00 0.00 H new ATOM 0 HB ILE A 18 39.328 13.257 -2.929 1.00 0.00 H new ATOM 0 HG12 ILE A 18 39.504 16.008 -4.206 1.00 0.00 H new ATOM 0 HG13 ILE A 18 40.883 14.934 -4.323 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.314 14.728 -3.041 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.834 14.485 -1.357 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.207 16.012 -2.192 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.386 14.653 -6.284 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.433 13.158 -5.320 1.00 0.00 H new ATOM 0 HD13 ILE A 18 38.032 14.249 -5.202 1.00 0.00 H new ATOM 348 N GLY A 19 40.531 14.852 0.647 1.00 0.00 N ATOM 349 CA GLY A 19 40.168 14.501 2.012 1.00 0.00 C ATOM 350 C GLY A 19 41.200 14.992 3.006 1.00 0.00 C ATOM 351 O GLY A 19 40.928 15.090 4.202 1.00 0.00 O ATOM 0 H GLY A 19 41.144 15.664 0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.196 14.931 2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.067 13.419 2.096 1.00 0.00 H new ATOM 355 N GLY A 20 42.390 15.302 2.504 1.00 0.00 N ATOM 356 CA GLY A 20 43.463 15.783 3.355 1.00 0.00 C ATOM 357 C GLY A 20 43.018 16.935 4.237 1.00 0.00 C ATOM 358 O GLY A 20 43.740 17.347 5.145 1.00 0.00 O ATOM 0 H GLY A 20 42.632 15.228 1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 20 43.823 14.966 3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 20 44.301 16.104 2.736 1.00 0.00 H new ATOM 362 N ALA A 21 41.824 17.456 3.969 1.00 0.00 N ATOM 363 CA ALA A 21 41.295 18.569 4.752 1.00 0.00 C ATOM 364 C ALA A 21 42.258 19.750 4.717 1.00 0.00 C ATOM 365 O ALA A 21 42.198 20.640 5.565 1.00 0.00 O ATOM 366 CB ALA A 21 41.066 18.127 6.189 1.00 0.00 C ATOM 0 H ALA A 21 41.209 17.130 3.223 1.00 0.00 H new ATOM 0 HA ALA A 21 40.345 18.882 4.318 1.00 0.00 H new ATOM 0 HB1 ALA A 21 40.671 18.962 6.768 1.00 0.00 H new ATOM 0 HB2 ALA A 21 40.352 17.303 6.207 1.00 0.00 H new ATOM 0 HB3 ALA A 21 42.010 17.798 6.623 1.00 0.00 H new ATOM 372 N ALA A 22 43.144 19.749 3.728 1.00 0.00 N ATOM 373 CA ALA A 22 44.119 20.822 3.582 1.00 0.00 C ATOM 374 C ALA A 22 44.814 20.719 2.229 1.00 0.00 C ATOM 375 O ALA A 22 45.176 21.728 1.625 1.00 0.00 O ATOM 376 CB ALA A 22 45.147 20.740 4.700 1.00 0.00 C ATOM 0 H ALA A 22 43.207 19.020 3.018 1.00 0.00 H new ATOM 0 HA ALA A 22 43.602 21.780 3.640 1.00 0.00 H new ATOM 0 HB1 ALA A 22 45.874 21.545 4.586 1.00 0.00 H new ATOM 0 HB2 ALA A 22 44.646 20.837 5.663 1.00 0.00 H new ATOM 0 HB3 ALA A 22 45.659 19.779 4.653 1.00 0.00 H new ATOM 382 N LEU A 23 44.996 19.487 1.760 1.00 0.00 N ATOM 383 CA LEU A 23 45.647 19.245 0.474 1.00 0.00 C ATOM 384 C LEU A 23 44.639 19.387 -0.663 1.00 0.00 C ATOM 385 O LEU A 23 44.799 18.785 -1.726 1.00 0.00 O ATOM 386 CB LEU A 23 46.252 17.835 0.451 1.00 0.00 C ATOM 387 CG LEU A 23 47.030 17.564 1.747 1.00 0.00 C ATOM 388 CD1 LEU A 23 47.533 16.118 1.735 1.00 0.00 C ATOM 389 CD2 LEU A 23 48.225 18.525 1.854 1.00 0.00 C ATOM 0 H LEU A 23 44.703 18.642 2.250 1.00 0.00 H new ATOM 0 HA LEU A 23 46.440 19.981 0.340 1.00 0.00 H new ATOM 0 HB2 LEU A 23 45.461 17.095 0.333 1.00 0.00 H new ATOM 0 HB3 LEU A 23 46.916 17.731 -0.407 1.00 0.00 H new ATOM 0 HG LEU A 23 46.374 17.720 2.603 1.00 0.00 H new ATOM 0 HD11 LEU A 23 48.087 15.918 2.652 1.00 0.00 H new ATOM 0 HD12 LEU A 23 46.684 15.438 1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 23 48.187 15.967 0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 23 48.771 18.326 2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 23 48.888 18.378 1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 23 47.865 19.554 1.861 1.00 0.00 H new ATOM 401 N ASP A 24 43.600 20.184 -0.431 1.00 0.00 N ATOM 402 CA ASP A 24 42.569 20.395 -1.441 1.00 0.00 C ATOM 403 C ASP A 24 41.720 21.615 -1.092 1.00 0.00 C ATOM 404 O ASP A 24 41.403 22.431 -1.957 1.00 0.00 O ATOM 405 CB ASP A 24 41.675 19.159 -1.541 1.00 0.00 C ATOM 406 CG ASP A 24 40.603 19.387 -2.608 1.00 0.00 C ATOM 407 OD1 ASP A 24 39.526 18.834 -2.465 1.00 0.00 O ATOM 408 OD2 ASP A 24 40.879 20.110 -3.552 1.00 0.00 O ATOM 0 H ASP A 24 43.450 20.691 0.441 1.00 0.00 H new ATOM 0 HA ASP A 24 43.056 20.568 -2.401 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.274 18.284 -1.794 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.207 18.957 -0.578 1.00 0.00 H new ATOM 413 N HIS A 25 41.357 21.731 0.181 1.00 0.00 N ATOM 414 CA HIS A 25 40.545 22.856 0.633 1.00 0.00 C ATOM 415 C HIS A 25 39.269 22.966 -0.196 1.00 0.00 C ATOM 416 O HIS A 25 39.226 23.686 -1.194 1.00 0.00 O ATOM 417 CB HIS A 25 41.344 24.155 0.519 1.00 0.00 C ATOM 418 CG HIS A 25 40.515 25.301 1.027 1.00 0.00 C ATOM 419 ND1 HIS A 25 39.399 25.765 0.349 1.00 0.00 N ATOM 420 CD2 HIS A 25 40.627 26.089 2.148 1.00 0.00 C ATOM 421 CE1 HIS A 25 38.888 26.787 1.059 1.00 0.00 C ATOM 422 NE2 HIS A 25 39.598 27.026 2.165 1.00 0.00 N ATOM 0 H HIS A 25 41.609 21.067 0.913 1.00 0.00 H new ATOM 0 HA HIS A 25 40.273 22.687 1.675 1.00 0.00 H new ATOM 0 HB2 HIS A 25 42.267 24.078 1.093 1.00 0.00 H new ATOM 0 HB3 HIS A 25 41.628 24.330 -0.519 1.00 0.00 H new ATOM 0 HD1 HIS A 25 39.032 25.398 -0.529 1.00 0.00 H new ATOM 0 HD2 HIS A 25 41.396 25.995 2.900 1.00 0.00 H new ATOM 0 HE1 HIS A 25 38.010 27.346 0.770 1.00 0.00 H new ATOM 430 N LEU A 26 38.231 22.249 0.224 1.00 0.00 N ATOM 431 CA LEU A 26 36.959 22.277 -0.489 1.00 0.00 C ATOM 432 C LEU A 26 36.337 23.669 -0.397 1.00 0.00 C ATOM 433 O LEU A 26 36.968 24.665 -0.746 1.00 0.00 O ATOM 434 CB LEU A 26 35.998 21.232 0.109 1.00 0.00 C ATOM 435 CG LEU A 26 36.367 19.823 -0.380 1.00 0.00 C ATOM 436 CD1 LEU A 26 37.760 19.432 0.135 1.00 0.00 C ATOM 437 CD2 LEU A 26 35.328 18.825 0.143 1.00 0.00 C ATOM 0 H LEU A 26 38.245 21.647 1.047 1.00 0.00 H new ATOM 0 HA LEU A 26 37.137 22.038 -1.537 1.00 0.00 H new ATOM 0 HB2 LEU A 26 36.042 21.269 1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 26 34.973 21.466 -0.177 1.00 0.00 H new ATOM 0 HG LEU A 26 36.379 19.811 -1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 26 38.011 18.432 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 26 38.498 20.143 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 26 37.761 19.443 1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 26 35.582 17.822 -0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 26 35.320 18.845 1.233 1.00 0.00 H new ATOM 0 HD23 LEU A 26 34.341 19.097 -0.232 1.00 0.00 H new TER 449 LEU A 26