USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -156:sc= -0.131 (180deg=-0.767) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.0341 X(o=-0.034,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 60.372 0.424 -4.783 1.00 0.00 N ATOM 2 CA GLY A 1 60.890 1.777 -4.876 1.00 0.00 C ATOM 3 C GLY A 1 60.209 2.713 -3.896 1.00 0.00 C ATOM 4 O GLY A 1 59.258 3.410 -4.247 1.00 0.00 O ATOM 0 H1 GLY A 1 60.864 -0.184 -5.469 1.00 0.00 H new ATOM 0 H2 GLY A 1 60.528 0.058 -3.822 1.00 0.00 H new ATOM 0 H3 GLY A 1 59.353 0.427 -4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.963 1.769 -4.684 1.00 0.00 H new ATOM 0 HA3 GLY A 1 60.751 2.150 -5.891 1.00 0.00 H new ATOM 10 N ARG A 2 60.702 2.728 -2.660 1.00 0.00 N ATOM 11 CA ARG A 2 60.133 3.587 -1.625 1.00 0.00 C ATOM 12 C ARG A 2 60.628 5.022 -1.795 1.00 0.00 C ATOM 13 O ARG A 2 61.243 5.587 -0.891 1.00 0.00 O ATOM 14 CB ARG A 2 60.526 3.064 -0.236 1.00 0.00 C ATOM 15 CG ARG A 2 59.727 1.795 0.095 1.00 0.00 C ATOM 16 CD ARG A 2 60.000 0.703 -0.951 1.00 0.00 C ATOM 17 NE ARG A 2 59.672 -0.629 -0.369 1.00 0.00 N ATOM 18 CZ ARG A 2 59.953 -1.717 -1.032 1.00 0.00 C ATOM 19 NH1 ARG A 2 59.313 -1.993 -2.134 1.00 0.00 N ATOM 20 NH2 ARG A 2 60.876 -2.528 -0.592 1.00 0.00 N ATOM 0 H ARG A 2 61.490 2.158 -2.352 1.00 0.00 H new ATOM 0 HA ARG A 2 59.047 3.575 -1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 2 61.594 2.848 -0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.336 3.829 0.517 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.000 1.434 1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.662 2.025 0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.400 0.880 -1.844 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.045 0.731 -1.259 1.00 0.00 H new ATOM 0 HE ARG A 2 59.228 -0.690 0.547 1.00 0.00 H new ATOM 0 HH11 ARG A 2 58.592 -1.358 -2.478 1.00 0.00 H new ATOM 0 HH12 ARG A 2 59.533 -2.844 -2.652 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.377 -2.311 0.270 1.00 0.00 H new ATOM 0 HH22 ARG A 2 61.096 -3.379 -1.110 1.00 0.00 H new ATOM 34 N ARG A 3 60.355 5.605 -2.957 1.00 0.00 N ATOM 35 CA ARG A 3 60.777 6.974 -3.233 1.00 0.00 C ATOM 36 C ARG A 3 59.995 7.960 -2.369 1.00 0.00 C ATOM 37 O ARG A 3 60.582 8.794 -1.679 1.00 0.00 O ATOM 38 CB ARG A 3 60.557 7.301 -4.713 1.00 0.00 C ATOM 39 CG ARG A 3 61.121 6.174 -5.586 1.00 0.00 C ATOM 40 CD ARG A 3 62.606 5.951 -5.269 1.00 0.00 C ATOM 41 NE ARG A 3 63.277 7.267 -5.061 1.00 0.00 N ATOM 42 CZ ARG A 3 64.444 7.322 -4.479 1.00 0.00 C ATOM 43 NH1 ARG A 3 65.363 6.442 -4.773 1.00 0.00 N ATOM 44 NH2 ARG A 3 64.694 8.258 -3.604 1.00 0.00 N ATOM 0 H ARG A 3 59.847 5.155 -3.719 1.00 0.00 H new ATOM 0 HA ARG A 3 61.837 7.063 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 3 59.493 7.429 -4.912 1.00 0.00 H new ATOM 0 HB3 ARG A 3 61.044 8.244 -4.962 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.562 5.255 -5.411 1.00 0.00 H new ATOM 0 HG3 ARG A 3 61.000 6.425 -6.640 1.00 0.00 H new ATOM 0 HD2 ARG A 3 62.709 5.334 -4.376 1.00 0.00 H new ATOM 0 HD3 ARG A 3 63.086 5.412 -6.086 1.00 0.00 H new ATOM 0 HE ARG A 3 62.823 8.125 -5.374 1.00 0.00 H new ATOM 0 HH11 ARG A 3 65.169 5.711 -5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 3 66.275 6.485 -4.318 1.00 0.00 H new ATOM 0 HH21 ARG A 3 63.977 8.947 -3.375 1.00 0.00 H new ATOM 0 HH22 ARG A 3 65.606 8.301 -3.149 1.00 0.00 H new ATOM 58 N LYS A 4 58.669 7.862 -2.414 1.00 0.00 N ATOM 59 CA LYS A 4 57.813 8.754 -1.632 1.00 0.00 C ATOM 60 C LYS A 4 57.736 8.278 -0.179 1.00 0.00 C ATOM 61 O LYS A 4 56.819 8.648 0.554 1.00 0.00 O ATOM 62 CB LYS A 4 56.401 8.792 -2.243 1.00 0.00 C ATOM 63 CG LYS A 4 56.381 9.702 -3.481 1.00 0.00 C ATOM 64 CD LYS A 4 57.345 9.161 -4.547 1.00 0.00 C ATOM 65 CE LYS A 4 57.036 9.809 -5.900 1.00 0.00 C ATOM 66 NZ LYS A 4 57.989 9.297 -6.926 1.00 0.00 N ATOM 0 H LYS A 4 58.165 7.179 -2.979 1.00 0.00 H new ATOM 0 HA LYS A 4 58.241 9.756 -1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.089 7.785 -2.519 1.00 0.00 H new ATOM 0 HB3 LYS A 4 55.687 9.156 -1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 4 55.371 9.756 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.667 10.716 -3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.375 9.371 -4.259 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.249 8.078 -4.621 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.011 9.586 -6.197 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.116 10.893 -5.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.779 9.737 -7.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.962 9.532 -6.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.891 8.265 -7.006 1.00 0.00 H new ATOM 80 N ARG A 5 58.702 7.460 0.227 1.00 0.00 N ATOM 81 CA ARG A 5 58.729 6.944 1.592 1.00 0.00 C ATOM 82 C ARG A 5 57.399 6.286 1.945 1.00 0.00 C ATOM 83 O ARG A 5 57.235 5.074 1.797 1.00 0.00 O ATOM 84 CB ARG A 5 59.012 8.082 2.575 1.00 0.00 C ATOM 85 CG ARG A 5 60.435 8.601 2.362 1.00 0.00 C ATOM 86 CD ARG A 5 60.631 9.893 3.160 1.00 0.00 C ATOM 87 NE ARG A 5 62.067 10.291 3.114 1.00 0.00 N ATOM 88 CZ ARG A 5 62.966 9.560 3.713 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.937 9.025 3.024 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.895 9.363 5.001 1.00 0.00 N ATOM 0 H ARG A 5 59.470 7.142 -0.364 1.00 0.00 H new ATOM 0 HA ARG A 5 59.520 6.197 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.294 8.889 2.429 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.892 7.730 3.599 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.159 7.851 2.680 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.612 8.785 1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.009 10.687 2.746 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.316 9.747 4.193 1.00 0.00 H new ATOM 0 HE ARG A 5 62.346 11.135 2.614 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.993 9.179 2.017 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.640 8.453 3.492 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.136 9.781 5.540 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.598 8.791 5.469 1.00 0.00 H new ATOM 104 N LYS A 6 56.449 7.096 2.414 1.00 0.00 N ATOM 105 CA LYS A 6 55.123 6.596 2.792 1.00 0.00 C ATOM 106 C LYS A 6 54.050 7.611 2.411 1.00 0.00 C ATOM 107 O LYS A 6 53.238 8.016 3.243 1.00 0.00 O ATOM 108 CB LYS A 6 55.071 6.336 4.299 1.00 0.00 C ATOM 109 CG LYS A 6 56.299 5.524 4.719 1.00 0.00 C ATOM 110 CD LYS A 6 56.150 5.097 6.182 1.00 0.00 C ATOM 111 CE LYS A 6 57.308 4.175 6.564 1.00 0.00 C ATOM 112 NZ LYS A 6 57.254 2.939 5.732 1.00 0.00 N ATOM 0 H LYS A 6 56.571 8.101 2.542 1.00 0.00 H new ATOM 0 HA LYS A 6 54.937 5.663 2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.044 7.281 4.841 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.160 5.796 4.554 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.404 4.646 4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 6 57.203 6.120 4.593 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.141 5.974 6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.199 4.584 6.327 1.00 0.00 H new ATOM 0 HE2 LYS A 6 58.259 4.686 6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.248 3.917 7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.742 2.166 6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.262 2.674 5.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 57.720 3.114 4.819 1.00 0.00 H new ATOM 126 N TRP A 7 54.056 8.013 1.144 1.00 0.00 N ATOM 127 CA TRP A 7 53.084 8.980 0.635 1.00 0.00 C ATOM 128 C TRP A 7 52.841 8.730 -0.848 1.00 0.00 C ATOM 129 O TRP A 7 52.185 9.521 -1.525 1.00 0.00 O ATOM 130 CB TRP A 7 53.608 10.404 0.836 1.00 0.00 C ATOM 131 CG TRP A 7 53.669 10.714 2.297 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.720 10.442 3.106 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.659 11.349 3.134 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.423 10.868 4.389 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.167 11.435 4.462 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.361 11.858 2.877 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.411 12.005 5.503 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.597 12.434 3.920 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.122 12.506 5.230 1.00 0.00 C ATOM 0 H TRP A 7 54.725 7.684 0.447 1.00 0.00 H new ATOM 0 HA TRP A 7 52.148 8.864 1.181 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.598 10.504 0.391 1.00 0.00 H new ATOM 0 HB3 TRP A 7 52.957 11.117 0.330 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.641 9.969 2.800 1.00 0.00 H new ATOM 0 HE1 TRP A 7 55.055 10.774 5.184 1.00 0.00 H new ATOM 0 HE3 TRP A 7 50.952 11.806 1.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.815 12.058 6.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.610 12.820 3.714 1.00 0.00 H new ATOM 0 HH2 TRP A 7 50.535 12.945 6.023 1.00 0.00 H new ATOM 150 N LEU A 8 53.384 7.622 -1.341 1.00 0.00 N ATOM 151 CA LEU A 8 53.235 7.264 -2.745 1.00 0.00 C ATOM 152 C LEU A 8 51.778 7.369 -3.191 1.00 0.00 C ATOM 153 O LEU A 8 51.509 7.772 -4.319 1.00 0.00 O ATOM 154 CB LEU A 8 53.781 5.845 -2.997 1.00 0.00 C ATOM 155 CG LEU A 8 52.945 4.768 -2.272 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.476 3.387 -2.673 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.051 4.932 -0.739 1.00 0.00 C ATOM 0 H LEU A 8 53.929 6.959 -0.790 1.00 0.00 H new ATOM 0 HA LEU A 8 53.815 7.971 -3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.784 5.642 -4.068 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.816 5.789 -2.659 1.00 0.00 H new ATOM 0 HG LEU A 8 51.898 4.874 -2.557 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.896 2.614 -2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.387 3.262 -3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.523 3.302 -2.383 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.454 4.163 -0.249 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.093 4.833 -0.434 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.681 5.916 -0.452 1.00 0.00 H new ATOM 169 N ARG A 9 50.854 7.006 -2.292 1.00 0.00 N ATOM 170 CA ARG A 9 49.406 7.052 -2.564 1.00 0.00 C ATOM 171 C ARG A 9 48.686 6.118 -1.583 1.00 0.00 C ATOM 172 O ARG A 9 47.587 5.633 -1.854 1.00 0.00 O ATOM 173 CB ARG A 9 49.088 6.646 -4.042 1.00 0.00 C ATOM 174 CG ARG A 9 48.862 7.899 -4.937 1.00 0.00 C ATOM 175 CD ARG A 9 47.382 8.303 -4.932 1.00 0.00 C ATOM 176 NE ARG A 9 47.217 9.572 -5.695 1.00 0.00 N ATOM 177 CZ ARG A 9 46.023 10.006 -5.992 1.00 0.00 C ATOM 178 NH1 ARG A 9 45.629 10.032 -7.235 1.00 0.00 N ATOM 179 NH2 ARG A 9 45.225 10.416 -5.045 1.00 0.00 N ATOM 0 H ARG A 9 51.086 6.672 -1.356 1.00 0.00 H new ATOM 0 HA ARG A 9 49.054 8.074 -2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.910 6.053 -4.443 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.199 6.015 -4.065 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.472 8.727 -4.575 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.184 7.688 -5.957 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.776 7.515 -5.379 1.00 0.00 H new ATOM 0 HD3 ARG A 9 47.032 8.432 -3.908 1.00 0.00 H new ATOM 0 HE ARG A 9 48.039 10.102 -5.986 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.254 9.713 -7.975 1.00 0.00 H new ATOM 0 HH12 ARG A 9 44.696 10.371 -7.467 1.00 0.00 H new ATOM 0 HH21 ARG A 9 45.535 10.397 -4.073 1.00 0.00 H new ATOM 0 HH22 ARG A 9 44.291 10.755 -5.276 1.00 0.00 H new ATOM 193 N ARG A 10 49.318 5.878 -0.437 1.00 0.00 N ATOM 194 CA ARG A 10 48.739 5.008 0.589 1.00 0.00 C ATOM 195 C ARG A 10 47.239 5.283 0.755 1.00 0.00 C ATOM 196 O ARG A 10 46.410 4.684 0.070 1.00 0.00 O ATOM 197 CB ARG A 10 49.480 5.212 1.932 1.00 0.00 C ATOM 198 CG ARG A 10 49.980 6.663 2.040 1.00 0.00 C ATOM 199 CD ARG A 10 50.344 6.981 3.494 1.00 0.00 C ATOM 200 NE ARG A 10 51.228 5.910 4.032 1.00 0.00 N ATOM 201 CZ ARG A 10 51.629 5.957 5.273 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.770 4.856 5.957 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.888 7.109 5.831 1.00 0.00 N ATOM 0 H ARG A 10 50.227 6.271 -0.194 1.00 0.00 H new ATOM 0 HA ARG A 10 48.858 3.971 0.273 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.813 4.985 2.763 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.321 4.522 2.001 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.849 6.806 1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.209 7.350 1.690 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.848 7.946 3.551 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.440 7.058 4.098 1.00 0.00 H new ATOM 0 HE ARG A 10 51.520 5.140 3.431 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.567 3.956 5.522 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.084 4.895 6.927 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.777 7.971 5.297 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.201 7.147 6.801 1.00 0.00 H new ATOM 217 N ILE A 11 46.900 6.190 1.671 1.00 0.00 N ATOM 218 CA ILE A 11 45.498 6.541 1.927 1.00 0.00 C ATOM 219 C ILE A 11 45.090 7.732 1.068 1.00 0.00 C ATOM 220 O ILE A 11 43.903 7.970 0.844 1.00 0.00 O ATOM 221 CB ILE A 11 45.287 6.895 3.420 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.832 7.331 3.690 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.221 8.043 3.808 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.839 6.263 3.201 1.00 0.00 C ATOM 0 H ILE A 11 47.573 6.695 2.248 1.00 0.00 H new ATOM 0 HA ILE A 11 44.881 5.679 1.674 1.00 0.00 H new ATOM 0 HB ILE A 11 45.504 6.006 4.012 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.692 7.502 4.757 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.632 8.277 3.186 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.073 8.293 4.859 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.256 7.740 3.649 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.000 8.915 3.193 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.820 6.594 3.403 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.966 6.112 2.129 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.026 5.325 3.724 1.00 0.00 H new ATOM 236 N GLY A 12 46.080 8.473 0.583 1.00 0.00 N ATOM 237 CA GLY A 12 45.810 9.626 -0.253 1.00 0.00 C ATOM 238 C GLY A 12 44.938 9.268 -1.437 1.00 0.00 C ATOM 239 O GLY A 12 44.062 10.036 -1.831 1.00 0.00 O ATOM 0 H GLY A 12 47.069 8.294 0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.320 10.398 0.340 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.751 10.046 -0.608 1.00 0.00 H new ATOM 243 N LYS A 13 45.172 8.091 -2.002 1.00 0.00 N ATOM 244 CA LYS A 13 44.390 7.634 -3.145 1.00 0.00 C ATOM 245 C LYS A 13 42.899 7.775 -2.855 1.00 0.00 C ATOM 246 O LYS A 13 42.069 7.738 -3.764 1.00 0.00 O ATOM 247 CB LYS A 13 44.718 6.170 -3.443 1.00 0.00 C ATOM 248 CG LYS A 13 43.904 5.693 -4.650 1.00 0.00 C ATOM 249 CD LYS A 13 44.454 4.350 -5.147 1.00 0.00 C ATOM 250 CE LYS A 13 44.458 3.324 -4.006 1.00 0.00 C ATOM 251 NZ LYS A 13 44.557 1.951 -4.579 1.00 0.00 N ATOM 0 H LYS A 13 45.892 7.439 -1.691 1.00 0.00 H new ATOM 0 HA LYS A 13 44.642 8.247 -4.011 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.784 6.060 -3.645 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.493 5.553 -2.573 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.855 5.588 -4.374 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.951 6.434 -5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.846 3.983 -5.974 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.466 4.483 -5.530 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.296 3.512 -3.335 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.548 3.418 -3.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.560 1.253 -3.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.743 1.775 -5.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.437 1.866 -5.127 1.00 0.00 H new ATOM 265 N GLY A 14 42.570 7.935 -1.573 1.00 0.00 N ATOM 266 CA GLY A 14 41.185 8.079 -1.141 1.00 0.00 C ATOM 267 C GLY A 14 40.816 9.522 -0.852 1.00 0.00 C ATOM 268 O GLY A 14 39.710 9.958 -1.174 1.00 0.00 O ATOM 0 H GLY A 14 43.250 7.968 -0.814 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.524 7.685 -1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.022 7.479 -0.246 1.00 0.00 H new ATOM 272 N VAL A 15 41.740 10.269 -0.233 1.00 0.00 N ATOM 273 CA VAL A 15 41.491 11.680 0.109 1.00 0.00 C ATOM 274 C VAL A 15 42.321 12.616 -0.769 1.00 0.00 C ATOM 275 O VAL A 15 41.819 13.632 -1.246 1.00 0.00 O ATOM 276 CB VAL A 15 41.824 11.960 1.591 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.799 11.259 2.484 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.224 11.437 1.926 1.00 0.00 C ATOM 0 H VAL A 15 42.661 9.925 0.040 1.00 0.00 H new ATOM 0 HA VAL A 15 40.432 11.867 -0.066 1.00 0.00 H new ATOM 0 HB VAL A 15 41.793 13.036 1.763 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.033 11.456 3.530 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.801 11.636 2.258 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.831 10.185 2.301 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.447 11.640 2.973 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.263 10.362 1.749 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.959 11.936 1.295 1.00 0.00 H new ATOM 288 N LYS A 16 43.588 12.276 -0.979 1.00 0.00 N ATOM 289 CA LYS A 16 44.458 13.111 -1.802 1.00 0.00 C ATOM 290 C LYS A 16 43.879 13.266 -3.204 1.00 0.00 C ATOM 291 O LYS A 16 43.936 14.346 -3.794 1.00 0.00 O ATOM 292 CB LYS A 16 45.857 12.499 -1.889 1.00 0.00 C ATOM 293 CG LYS A 16 46.786 13.460 -2.636 1.00 0.00 C ATOM 294 CD LYS A 16 48.223 12.944 -2.565 1.00 0.00 C ATOM 295 CE LYS A 16 49.141 13.880 -3.355 1.00 0.00 C ATOM 296 NZ LYS A 16 50.552 13.417 -3.228 1.00 0.00 N ATOM 0 H LYS A 16 44.032 11.441 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 16 44.527 14.094 -1.336 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.244 12.305 -0.889 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.815 11.540 -2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.472 13.550 -3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.725 14.456 -2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.550 12.888 -1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.279 11.934 -2.972 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.846 13.896 -4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.047 14.900 -2.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.176 14.053 -3.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.831 13.423 -2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.636 12.451 -3.604 1.00 0.00 H new ATOM 310 N ILE A 17 43.320 12.182 -3.736 1.00 0.00 N ATOM 311 CA ILE A 17 42.732 12.215 -5.072 1.00 0.00 C ATOM 312 C ILE A 17 41.779 13.401 -5.208 1.00 0.00 C ATOM 313 O ILE A 17 41.579 13.927 -6.302 1.00 0.00 O ATOM 314 CB ILE A 17 41.960 10.912 -5.367 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.497 10.912 -6.832 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.745 10.803 -4.438 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.805 9.585 -7.164 1.00 0.00 C ATOM 0 H ILE A 17 43.262 11.278 -3.268 1.00 0.00 H new ATOM 0 HA ILE A 17 43.547 12.317 -5.789 1.00 0.00 H new ATOM 0 HB ILE A 17 42.615 10.058 -5.194 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.812 11.742 -7.005 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.352 11.061 -7.492 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.205 9.881 -4.652 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.080 10.795 -3.401 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.086 11.656 -4.600 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.480 9.594 -8.204 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.503 8.762 -7.009 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.939 9.454 -6.515 1.00 0.00 H new ATOM 329 N ILE A 18 41.195 13.818 -4.087 1.00 0.00 N ATOM 330 CA ILE A 18 40.268 14.944 -4.094 1.00 0.00 C ATOM 331 C ILE A 18 39.934 15.368 -2.660 1.00 0.00 C ATOM 332 O ILE A 18 38.790 15.291 -2.220 1.00 0.00 O ATOM 333 CB ILE A 18 38.969 14.580 -4.859 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.142 15.857 -5.094 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.133 13.527 -4.077 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.931 15.529 -5.969 1.00 0.00 C ATOM 0 H ILE A 18 41.346 13.397 -3.170 1.00 0.00 H new ATOM 0 HA ILE A 18 40.748 15.778 -4.605 1.00 0.00 H new ATOM 0 HB ILE A 18 39.239 14.139 -5.819 1.00 0.00 H new ATOM 0 HG12 ILE A 18 37.813 16.270 -4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.757 16.617 -5.576 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.228 13.291 -4.638 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.723 12.620 -3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.861 13.930 -3.102 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.346 16.434 -6.135 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.270 15.136 -6.927 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.312 14.784 -5.469 1.00 0.00 H new ATOM 348 N GLY A 19 40.953 15.818 -1.936 1.00 0.00 N ATOM 349 CA GLY A 19 40.763 16.249 -0.563 1.00 0.00 C ATOM 350 C GLY A 19 42.028 16.839 0.026 1.00 0.00 C ATOM 351 O GLY A 19 41.973 17.729 0.875 1.00 0.00 O ATOM 0 H GLY A 19 41.911 15.892 -2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.964 16.990 -0.523 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.442 15.401 0.042 1.00 0.00 H new ATOM 355 N GLY A 20 43.174 16.339 -0.426 1.00 0.00 N ATOM 356 CA GLY A 20 44.450 16.826 0.064 1.00 0.00 C ATOM 357 C GLY A 20 44.770 18.208 -0.466 1.00 0.00 C ATOM 358 O GLY A 20 45.659 18.370 -1.301 1.00 0.00 O ATOM 0 H GLY A 20 43.241 15.601 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 20 44.435 16.850 1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 20 45.239 16.134 -0.229 1.00 0.00 H new ATOM 362 N ALA A 21 44.044 19.212 0.018 1.00 0.00 N ATOM 363 CA ALA A 21 44.274 20.579 -0.430 1.00 0.00 C ATOM 364 C ALA A 21 44.197 20.654 -1.948 1.00 0.00 C ATOM 365 O ALA A 21 44.558 21.666 -2.543 1.00 0.00 O ATOM 366 CB ALA A 21 45.644 21.046 0.040 1.00 0.00 C ATOM 0 H ALA A 21 43.302 19.106 0.710 1.00 0.00 H new ATOM 0 HA ALA A 21 43.506 21.226 -0.007 1.00 0.00 H new ATOM 0 HB1 ALA A 21 45.815 22.069 -0.296 1.00 0.00 H new ATOM 0 HB2 ALA A 21 45.687 21.010 1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 21 46.413 20.395 -0.376 1.00 0.00 H new ATOM 372 N ALA A 22 43.745 19.569 -2.575 1.00 0.00 N ATOM 373 CA ALA A 22 43.662 19.535 -4.031 1.00 0.00 C ATOM 374 C ALA A 22 45.048 19.796 -4.595 1.00 0.00 C ATOM 375 O ALA A 22 45.222 20.610 -5.502 1.00 0.00 O ATOM 376 CB ALA A 22 42.677 20.583 -4.529 1.00 0.00 C ATOM 0 H ALA A 22 43.436 18.717 -2.107 1.00 0.00 H new ATOM 0 HA ALA A 22 43.306 18.559 -4.362 1.00 0.00 H new ATOM 0 HB1 ALA A 22 42.626 20.546 -5.617 1.00 0.00 H new ATOM 0 HB2 ALA A 22 41.690 20.382 -4.112 1.00 0.00 H new ATOM 0 HB3 ALA A 22 43.009 21.573 -4.215 1.00 0.00 H new ATOM 382 N LEU A 23 46.037 19.119 -4.018 1.00 0.00 N ATOM 383 CA LEU A 23 47.413 19.306 -4.437 1.00 0.00 C ATOM 384 C LEU A 23 47.771 20.776 -4.272 1.00 0.00 C ATOM 385 O LEU A 23 48.744 21.266 -4.845 1.00 0.00 O ATOM 386 CB LEU A 23 47.594 18.874 -5.899 1.00 0.00 C ATOM 387 CG LEU A 23 46.876 17.542 -6.143 1.00 0.00 C ATOM 388 CD1 LEU A 23 47.098 17.110 -7.596 1.00 0.00 C ATOM 389 CD2 LEU A 23 47.429 16.467 -5.196 1.00 0.00 C ATOM 0 H LEU A 23 45.908 18.443 -3.266 1.00 0.00 H new ATOM 0 HA LEU A 23 48.072 18.692 -3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 23 47.195 19.639 -6.565 1.00 0.00 H new ATOM 0 HB3 LEU A 23 48.655 18.773 -6.129 1.00 0.00 H new ATOM 0 HG LEU A 23 45.810 17.666 -5.954 1.00 0.00 H new ATOM 0 HD11 LEU A 23 46.589 16.163 -7.776 1.00 0.00 H new ATOM 0 HD12 LEU A 23 46.697 17.870 -8.267 1.00 0.00 H new ATOM 0 HD13 LEU A 23 48.165 16.989 -7.781 1.00 0.00 H new ATOM 0 HD21 LEU A 23 46.913 15.524 -5.376 1.00 0.00 H new ATOM 0 HD22 LEU A 23 48.496 16.337 -5.376 1.00 0.00 H new ATOM 0 HD23 LEU A 23 47.270 16.776 -4.163 1.00 0.00 H new ATOM 401 N ASP A 24 46.950 21.472 -3.486 1.00 0.00 N ATOM 402 CA ASP A 24 47.146 22.896 -3.243 1.00 0.00 C ATOM 403 C ASP A 24 47.340 23.621 -4.569 1.00 0.00 C ATOM 404 O ASP A 24 48.269 24.410 -4.742 1.00 0.00 O ATOM 405 CB ASP A 24 48.343 23.105 -2.317 1.00 0.00 C ATOM 406 CG ASP A 24 48.591 24.603 -2.124 1.00 0.00 C ATOM 407 OD1 ASP A 24 47.659 25.294 -1.746 1.00 0.00 O ATOM 408 OD2 ASP A 24 49.708 25.033 -2.358 1.00 0.00 O ATOM 0 H ASP A 24 46.144 21.070 -3.008 1.00 0.00 H new ATOM 0 HA ASP A 24 46.264 23.310 -2.754 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.157 22.630 -1.354 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.229 22.631 -2.740 1.00 0.00 H new ATOM 413 N HIS A 25 46.442 23.325 -5.503 1.00 0.00 N ATOM 414 CA HIS A 25 46.483 23.921 -6.829 1.00 0.00 C ATOM 415 C HIS A 25 45.968 25.357 -6.794 1.00 0.00 C ATOM 416 O HIS A 25 46.683 26.292 -7.155 1.00 0.00 O ATOM 417 CB HIS A 25 45.624 23.087 -7.783 1.00 0.00 C ATOM 418 CG HIS A 25 45.737 23.642 -9.177 1.00 0.00 C ATOM 419 ND1 HIS A 25 46.938 24.099 -9.694 1.00 0.00 N ATOM 420 CD2 HIS A 25 44.807 23.821 -10.171 1.00 0.00 C ATOM 421 CE1 HIS A 25 46.703 24.526 -10.948 1.00 0.00 C ATOM 422 NE2 HIS A 25 45.420 24.380 -11.289 1.00 0.00 N ATOM 0 H HIS A 25 45.672 22.671 -5.362 1.00 0.00 H new ATOM 0 HA HIS A 25 47.516 23.936 -7.176 1.00 0.00 H new ATOM 0 HB2 HIS A 25 45.950 22.047 -7.767 1.00 0.00 H new ATOM 0 HB3 HIS A 25 44.584 23.100 -7.458 1.00 0.00 H new ATOM 0 HD2 HIS A 25 43.760 23.567 -10.097 1.00 0.00 H new ATOM 0 HE1 HIS A 25 47.460 24.937 -11.600 1.00 0.00 H new ATOM 0 HE2 HIS A 25 44.983 24.625 -12.177 1.00 0.00 H new ATOM 430 N LEU A 26 44.723 25.524 -6.359 1.00 0.00 N ATOM 431 CA LEU A 26 44.122 26.853 -6.283 1.00 0.00 C ATOM 432 C LEU A 26 44.267 27.572 -7.624 1.00 0.00 C ATOM 433 O LEU A 26 43.408 28.367 -8.009 1.00 0.00 O ATOM 434 CB LEU A 26 44.801 27.674 -5.172 1.00 0.00 C ATOM 435 CG LEU A 26 44.274 27.244 -3.796 1.00 0.00 C ATOM 436 CD1 LEU A 26 44.444 25.730 -3.615 1.00 0.00 C ATOM 437 CD2 LEU A 26 45.056 27.985 -2.706 1.00 0.00 C ATOM 0 H LEU A 26 44.114 24.764 -6.056 1.00 0.00 H new ATOM 0 HA LEU A 26 43.062 26.748 -6.051 1.00 0.00 H new ATOM 0 HB2 LEU A 26 45.881 27.534 -5.215 1.00 0.00 H new ATOM 0 HB3 LEU A 26 44.610 28.736 -5.327 1.00 0.00 H new ATOM 0 HG LEU A 26 43.215 27.489 -3.722 1.00 0.00 H new ATOM 0 HD11 LEU A 26 44.067 25.436 -2.635 1.00 0.00 H new ATOM 0 HD12 LEU A 26 43.886 25.206 -4.391 1.00 0.00 H new ATOM 0 HD13 LEU A 26 45.500 25.471 -3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 26 44.687 27.684 -1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 26 46.115 27.739 -2.786 1.00 0.00 H new ATOM 0 HD23 LEU A 26 44.923 29.060 -2.830 1.00 0.00 H new TER 449 LEU A 26