USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 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+ -162:sc= -0.0246 (180deg=-0.373) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HE2:sc= -1.44 X(o=-1.4,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.163 6.022 -6.766 1.00 0.00 N ATOM 2 CA GLY A 1 55.329 4.785 -6.026 1.00 0.00 C ATOM 3 C GLY A 1 56.307 4.938 -4.877 1.00 0.00 C ATOM 4 O GLY A 1 56.051 5.675 -3.926 1.00 0.00 O ATOM 0 H1 GLY A 1 54.487 5.874 -7.542 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.803 6.762 -6.130 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.080 6.318 -7.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.363 4.461 -5.639 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.680 4.004 -6.700 1.00 0.00 H new ATOM 10 N ARG A 2 57.433 4.238 -4.969 1.00 0.00 N ATOM 11 CA ARG A 2 58.449 4.306 -3.925 1.00 0.00 C ATOM 12 C ARG A 2 59.115 5.679 -3.915 1.00 0.00 C ATOM 13 O ARG A 2 60.033 5.927 -3.135 1.00 0.00 O ATOM 14 CB ARG A 2 59.508 3.223 -4.152 1.00 0.00 C ATOM 15 CG ARG A 2 58.823 1.881 -4.441 1.00 0.00 C ATOM 16 CD ARG A 2 57.879 1.511 -3.289 1.00 0.00 C ATOM 17 NE ARG A 2 57.600 0.048 -3.332 1.00 0.00 N ATOM 18 CZ ARG A 2 56.851 -0.500 -2.413 1.00 0.00 C ATOM 19 NH1 ARG A 2 56.339 -1.684 -2.610 1.00 0.00 N ATOM 20 NH2 ARG A 2 56.615 0.138 -1.299 1.00 0.00 N ATOM 0 H ARG A 2 57.664 3.622 -5.749 1.00 0.00 H new ATOM 0 HA ARG A 2 57.965 4.142 -2.962 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.152 3.500 -4.986 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.146 3.135 -3.272 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.263 1.943 -5.374 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.574 1.101 -4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 2 58.330 1.779 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 2 56.949 2.073 -3.371 1.00 0.00 H new ATOM 0 HE ARG A 2 57.994 -0.525 -4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 2 56.524 -2.181 -3.481 1.00 0.00 H new ATOM 0 HH12 ARG A 2 55.754 -2.112 -1.893 1.00 0.00 H new ATOM 0 HH21 ARG A 2 57.015 1.064 -1.147 1.00 0.00 H new ATOM 0 HH22 ARG A 2 56.030 -0.289 -0.581 1.00 0.00 H new ATOM 34 N ARG A 3 58.645 6.566 -4.787 1.00 0.00 N ATOM 35 CA ARG A 3 59.203 7.909 -4.867 1.00 0.00 C ATOM 36 C ARG A 3 59.129 8.600 -3.509 1.00 0.00 C ATOM 37 O ARG A 3 59.802 9.605 -3.275 1.00 0.00 O ATOM 38 CB ARG A 3 58.442 8.732 -5.909 1.00 0.00 C ATOM 39 CG ARG A 3 58.724 8.172 -7.306 1.00 0.00 C ATOM 40 CD ARG A 3 58.052 9.057 -8.358 1.00 0.00 C ATOM 41 NE ARG A 3 58.619 10.433 -8.285 1.00 0.00 N ATOM 42 CZ ARG A 3 59.881 10.634 -8.554 1.00 0.00 C ATOM 43 NH1 ARG A 3 60.658 11.186 -7.663 1.00 0.00 N ATOM 44 NH2 ARG A 3 60.364 10.282 -9.713 1.00 0.00 N ATOM 0 H ARG A 3 57.886 6.380 -5.442 1.00 0.00 H new ATOM 0 HA ARG A 3 60.249 7.832 -5.165 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.372 8.701 -5.702 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.747 9.777 -5.856 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.799 8.132 -7.483 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.350 7.151 -7.382 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.208 8.640 -9.353 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.975 9.086 -8.190 1.00 0.00 H new ATOM 0 HE ARG A 3 58.022 11.218 -8.025 1.00 0.00 H new ATOM 0 HH11 ARG A 3 60.280 11.460 -6.756 1.00 0.00 H new ATOM 0 HH12 ARG A 3 61.644 11.343 -7.873 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.756 9.850 -10.409 1.00 0.00 H new ATOM 0 HH22 ARG A 3 61.350 10.439 -9.924 1.00 0.00 H new ATOM 58 N LYS A 4 58.310 8.051 -2.611 1.00 0.00 N ATOM 59 CA LYS A 4 58.151 8.612 -1.267 1.00 0.00 C ATOM 60 C LYS A 4 57.905 7.498 -0.256 1.00 0.00 C ATOM 61 O LYS A 4 57.199 6.530 -0.541 1.00 0.00 O ATOM 62 CB LYS A 4 56.980 9.597 -1.244 1.00 0.00 C ATOM 63 CG LYS A 4 57.280 10.778 -2.173 1.00 0.00 C ATOM 64 CD LYS A 4 56.270 11.900 -1.923 1.00 0.00 C ATOM 65 CE LYS A 4 56.596 13.092 -2.827 1.00 0.00 C ATOM 66 NZ LYS A 4 57.881 13.711 -2.391 1.00 0.00 N ATOM 0 H LYS A 4 57.747 7.219 -2.789 1.00 0.00 H new ATOM 0 HA LYS A 4 59.067 9.138 -0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.065 9.096 -1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.813 9.954 -0.228 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.293 11.142 -1.999 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.231 10.456 -3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.259 11.545 -2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.300 12.204 -0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.671 12.765 -3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.792 13.827 -2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.954 14.672 -2.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.909 13.758 -1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.677 13.136 -2.733 1.00 0.00 H new ATOM 80 N ARG A 5 58.498 7.638 0.925 1.00 0.00 N ATOM 81 CA ARG A 5 58.345 6.635 1.974 1.00 0.00 C ATOM 82 C ARG A 5 56.874 6.299 2.193 1.00 0.00 C ATOM 83 O ARG A 5 56.437 5.181 1.920 1.00 0.00 O ATOM 84 CB ARG A 5 58.956 7.148 3.277 1.00 0.00 C ATOM 85 CG ARG A 5 60.473 7.271 3.114 1.00 0.00 C ATOM 86 CD ARG A 5 61.080 7.853 4.390 1.00 0.00 C ATOM 87 NE ARG A 5 62.565 7.878 4.265 1.00 0.00 N ATOM 88 CZ ARG A 5 63.142 8.772 3.509 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.443 9.944 3.997 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.416 8.494 2.264 1.00 0.00 N ATOM 0 H ARG A 5 59.086 8.432 1.179 1.00 0.00 H new ATOM 0 HA ARG A 5 58.864 5.729 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.527 8.116 3.536 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.721 6.466 4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.907 6.293 2.906 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.707 7.911 2.263 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.701 8.861 4.559 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.787 7.253 5.252 1.00 0.00 H new ATOM 0 HE ARG A 5 63.131 7.196 4.770 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.227 10.162 4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.894 10.642 3.406 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.179 7.578 1.882 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.867 9.192 1.673 1.00 0.00 H new ATOM 104 N LYS A 6 56.112 7.272 2.696 1.00 0.00 N ATOM 105 CA LYS A 6 54.683 7.070 2.958 1.00 0.00 C ATOM 106 C LYS A 6 53.899 8.345 2.664 1.00 0.00 C ATOM 107 O LYS A 6 53.501 9.066 3.578 1.00 0.00 O ATOM 108 CB LYS A 6 54.478 6.664 4.420 1.00 0.00 C ATOM 109 CG LYS A 6 55.488 5.576 4.793 1.00 0.00 C ATOM 110 CD LYS A 6 55.145 5.008 6.172 1.00 0.00 C ATOM 111 CE LYS A 6 56.178 3.947 6.557 1.00 0.00 C ATOM 112 NZ LYS A 6 55.859 3.410 7.910 1.00 0.00 N ATOM 0 H LYS A 6 56.457 8.203 2.929 1.00 0.00 H new ATOM 0 HA LYS A 6 54.318 6.277 2.305 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.603 7.530 5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.462 6.298 4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.473 4.781 4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.497 5.989 4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.134 5.807 6.914 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.146 4.571 6.159 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.176 3.140 5.824 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.178 4.380 6.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.561 2.689 8.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.882 4.184 8.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.911 2.982 7.899 1.00 0.00 H new ATOM 126 N TRP A 7 53.676 8.611 1.381 1.00 0.00 N ATOM 127 CA TRP A 7 52.934 9.798 0.972 1.00 0.00 C ATOM 128 C TRP A 7 52.638 9.748 -0.523 1.00 0.00 C ATOM 129 O TRP A 7 52.133 10.710 -1.101 1.00 0.00 O ATOM 130 CB TRP A 7 53.738 11.061 1.296 1.00 0.00 C ATOM 131 CG TRP A 7 52.879 12.269 1.095 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.052 13.194 0.121 1.00 0.00 C ATOM 133 CD2 TRP A 7 51.718 12.696 1.865 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.072 14.165 0.242 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.225 13.907 1.300 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.046 12.158 2.992 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.102 14.563 1.834 1.00 0.00 C ATOM 138 CZ3 TRP A 7 49.916 12.815 3.534 1.00 0.00 C ATOM 139 CH2 TRP A 7 49.445 14.016 2.954 1.00 0.00 C ATOM 0 H TRP A 7 53.996 8.024 0.611 1.00 0.00 H new ATOM 0 HA TRP A 7 51.992 9.823 1.520 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.094 11.023 2.325 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.618 11.118 0.656 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.829 13.177 -0.629 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.987 14.972 -0.376 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.399 11.241 3.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 49.745 15.480 1.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.412 12.398 4.393 1.00 0.00 H new ATOM 0 HH2 TRP A 7 48.581 14.514 3.370 1.00 0.00 H new ATOM 150 N LEU A 8 52.953 8.614 -1.142 1.00 0.00 N ATOM 151 CA LEU A 8 52.714 8.439 -2.571 1.00 0.00 C ATOM 152 C LEU A 8 51.208 8.463 -2.855 1.00 0.00 C ATOM 153 O LEU A 8 50.643 9.515 -3.155 1.00 0.00 O ATOM 154 CB LEU A 8 53.339 7.107 -3.052 1.00 0.00 C ATOM 155 CG LEU A 8 53.262 6.031 -1.927 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.047 4.637 -2.539 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.567 6.021 -1.103 1.00 0.00 C ATOM 0 H LEU A 8 53.372 7.807 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 8 53.183 9.258 -3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.815 6.752 -3.939 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.378 7.268 -3.339 1.00 0.00 H new ATOM 0 HG LEU A 8 52.423 6.278 -1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.995 3.894 -1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.116 4.628 -3.105 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.878 4.399 -3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.498 5.265 -0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.408 5.791 -1.757 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.718 7.000 -0.648 1.00 0.00 H new ATOM 169 N ARG A 9 50.563 7.300 -2.749 1.00 0.00 N ATOM 170 CA ARG A 9 49.119 7.202 -2.989 1.00 0.00 C ATOM 171 C ARG A 9 48.523 6.043 -2.196 1.00 0.00 C ATOM 172 O ARG A 9 47.381 5.644 -2.421 1.00 0.00 O ATOM 173 CB ARG A 9 48.828 7.021 -4.486 1.00 0.00 C ATOM 174 CG ARG A 9 49.692 5.893 -5.084 1.00 0.00 C ATOM 175 CD ARG A 9 49.257 4.510 -4.558 1.00 0.00 C ATOM 176 NE ARG A 9 49.567 3.478 -5.588 1.00 0.00 N ATOM 177 CZ ARG A 9 48.836 3.392 -6.666 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.194 4.021 -7.750 1.00 0.00 N ATOM 179 NH2 ARG A 9 47.745 2.674 -6.657 1.00 0.00 N ATOM 0 H ARG A 9 51.012 6.418 -2.501 1.00 0.00 H new ATOM 0 HA ARG A 9 48.656 8.131 -2.655 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.772 6.791 -4.630 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.025 7.954 -5.014 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.615 5.911 -6.171 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.739 6.065 -4.836 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.777 4.281 -3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.190 4.511 -4.335 1.00 0.00 H new ATOM 0 HE ARG A 9 50.350 2.839 -5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.046 4.581 -7.757 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.622 3.953 -8.592 1.00 0.00 H new ATOM 0 HH21 ARG A 9 47.465 2.182 -5.809 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.173 2.606 -7.498 1.00 0.00 H new ATOM 193 N ARG A 10 49.308 5.512 -1.263 1.00 0.00 N ATOM 194 CA ARG A 10 48.863 4.397 -0.426 1.00 0.00 C ATOM 195 C ARG A 10 47.425 4.607 0.052 1.00 0.00 C ATOM 196 O ARG A 10 46.539 3.806 -0.245 1.00 0.00 O ATOM 197 CB ARG A 10 49.802 4.253 0.782 1.00 0.00 C ATOM 198 CG ARG A 10 49.846 5.570 1.597 1.00 0.00 C ATOM 199 CD ARG A 10 51.172 5.672 2.360 1.00 0.00 C ATOM 200 NE ARG A 10 51.082 6.766 3.368 1.00 0.00 N ATOM 201 CZ ARG A 10 50.367 6.602 4.448 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.266 7.284 4.611 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.752 5.757 5.364 1.00 0.00 N ATOM 0 H ARG A 10 50.255 5.834 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 10 48.891 3.485 -1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.462 3.436 1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.805 3.996 0.441 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.735 6.424 0.929 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.011 5.602 2.297 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.394 4.726 2.853 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.989 5.869 1.666 1.00 0.00 H new ATOM 0 HE ARG A 10 51.579 7.643 3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.965 7.945 3.895 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.707 7.156 5.455 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.612 5.224 5.237 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.193 5.629 6.208 1.00 0.00 H new ATOM 217 N ILE A 11 47.206 5.698 0.784 1.00 0.00 N ATOM 218 CA ILE A 11 45.882 6.045 1.303 1.00 0.00 C ATOM 219 C ILE A 11 45.452 7.356 0.656 1.00 0.00 C ATOM 220 O ILE A 11 44.277 7.716 0.674 1.00 0.00 O ATOM 221 CB ILE A 11 45.931 6.187 2.864 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.688 4.808 3.533 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.905 7.217 3.385 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.185 4.473 3.620 1.00 0.00 C ATOM 0 H ILE A 11 47.937 6.364 1.034 1.00 0.00 H new ATOM 0 HA ILE A 11 45.164 5.260 1.065 1.00 0.00 H new ATOM 0 HB ILE A 11 46.924 6.551 3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.201 4.032 2.965 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.119 4.808 4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.974 7.282 4.471 1.00 0.00 H new ATOM 0 HG22 ILE A 11 45.116 8.193 2.948 1.00 0.00 H new ATOM 0 HG23 ILE A 11 43.900 6.903 3.104 1.00 0.00 H new ATOM 0 HD11 ILE A 11 44.056 3.500 4.094 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.676 5.235 4.210 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.759 4.447 2.617 1.00 0.00 H new ATOM 236 N GLY A 12 46.419 8.057 0.075 1.00 0.00 N ATOM 237 CA GLY A 12 46.123 9.312 -0.586 1.00 0.00 C ATOM 238 C GLY A 12 45.084 9.123 -1.669 1.00 0.00 C ATOM 239 O GLY A 12 44.242 9.989 -1.894 1.00 0.00 O ATOM 0 H GLY A 12 47.400 7.779 0.050 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.764 10.036 0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.035 9.723 -1.020 1.00 0.00 H new ATOM 243 N LYS A 13 45.127 7.972 -2.330 1.00 0.00 N ATOM 244 CA LYS A 13 44.157 7.681 -3.377 1.00 0.00 C ATOM 245 C LYS A 13 42.744 7.846 -2.824 1.00 0.00 C ATOM 246 O LYS A 13 41.767 7.876 -3.570 1.00 0.00 O ATOM 247 CB LYS A 13 44.355 6.252 -3.890 1.00 0.00 C ATOM 248 CG LYS A 13 43.272 5.914 -4.923 1.00 0.00 C ATOM 249 CD LYS A 13 43.675 4.660 -5.709 1.00 0.00 C ATOM 250 CE LYS A 13 43.937 3.498 -4.742 1.00 0.00 C ATOM 251 NZ LYS A 13 43.930 2.215 -5.500 1.00 0.00 N ATOM 0 H LYS A 13 45.812 7.235 -2.163 1.00 0.00 H new ATOM 0 HA LYS A 13 44.302 8.375 -4.205 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.343 6.151 -4.339 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.310 5.548 -3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.318 5.749 -4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.133 6.753 -5.605 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.885 4.390 -6.410 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.569 4.862 -6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.897 3.634 -4.244 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.174 3.478 -3.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.107 1.425 -4.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.004 2.086 -5.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.674 2.237 -6.227 1.00 0.00 H new ATOM 265 N GLY A 14 42.656 7.952 -1.498 1.00 0.00 N ATOM 266 CA GLY A 14 41.379 8.114 -0.814 1.00 0.00 C ATOM 267 C GLY A 14 41.152 9.547 -0.365 1.00 0.00 C ATOM 268 O GLY A 14 40.074 10.102 -0.573 1.00 0.00 O ATOM 0 H GLY A 14 43.463 7.928 -0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.570 7.810 -1.479 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.345 7.453 0.052 1.00 0.00 H new ATOM 272 N VAL A 15 42.170 10.150 0.260 1.00 0.00 N ATOM 273 CA VAL A 15 42.056 11.536 0.745 1.00 0.00 C ATOM 274 C VAL A 15 42.750 12.510 -0.208 1.00 0.00 C ATOM 275 O VAL A 15 42.255 13.611 -0.447 1.00 0.00 O ATOM 276 CB VAL A 15 42.678 11.688 2.151 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.820 10.937 3.169 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.096 11.111 2.163 1.00 0.00 C ATOM 0 H VAL A 15 43.072 9.710 0.442 1.00 0.00 H new ATOM 0 HA VAL A 15 40.993 11.770 0.793 1.00 0.00 H new ATOM 0 HB VAL A 15 42.719 12.746 2.410 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.257 11.043 4.162 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.812 11.351 3.170 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.779 9.881 2.902 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.526 11.223 3.158 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.061 10.054 1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.712 11.645 1.440 1.00 0.00 H new ATOM 288 N LYS A 16 43.895 12.103 -0.743 1.00 0.00 N ATOM 289 CA LYS A 16 44.643 12.957 -1.663 1.00 0.00 C ATOM 290 C LYS A 16 43.907 13.101 -2.994 1.00 0.00 C ATOM 291 O LYS A 16 44.085 14.090 -3.705 1.00 0.00 O ATOM 292 CB LYS A 16 46.038 12.370 -1.906 1.00 0.00 C ATOM 293 CG LYS A 16 46.929 13.416 -2.583 1.00 0.00 C ATOM 294 CD LYS A 16 48.281 12.787 -2.925 1.00 0.00 C ATOM 295 CE LYS A 16 49.216 13.860 -3.485 1.00 0.00 C ATOM 296 NZ LYS A 16 50.565 13.270 -3.719 1.00 0.00 N ATOM 0 H LYS A 16 44.324 11.196 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 16 44.738 13.944 -1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.481 12.058 -0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.965 11.481 -2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.449 13.788 -3.488 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.070 14.272 -1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.720 12.336 -2.035 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.148 11.988 -3.655 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.814 14.257 -4.417 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.288 14.695 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.201 13.999 -4.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.948 12.911 -2.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.488 12.488 -4.400 1.00 0.00 H new ATOM 310 N ILE A 17 43.081 12.110 -3.328 1.00 0.00 N ATOM 311 CA ILE A 17 42.324 12.139 -4.580 1.00 0.00 C ATOM 312 C ILE A 17 41.724 13.523 -4.834 1.00 0.00 C ATOM 313 O ILE A 17 41.436 13.885 -5.975 1.00 0.00 O ATOM 314 CB ILE A 17 41.182 11.104 -4.553 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.484 11.074 -5.924 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.172 11.479 -3.461 1.00 0.00 C ATOM 317 CD1 ILE A 17 39.473 9.923 -5.979 1.00 0.00 C ATOM 0 H ILE A 17 42.919 11.282 -2.754 1.00 0.00 H new ATOM 0 HA ILE A 17 43.022 11.897 -5.381 1.00 0.00 H new ATOM 0 HB ILE A 17 41.591 10.117 -4.336 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.977 12.022 -6.103 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.225 10.955 -6.715 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.366 10.746 -3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.671 11.492 -2.492 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.760 12.466 -3.670 1.00 0.00 H new ATOM 0 HD11 ILE A 17 38.986 9.913 -6.954 1.00 0.00 H new ATOM 0 HD12 ILE A 17 39.990 8.977 -5.822 1.00 0.00 H new ATOM 0 HD13 ILE A 17 38.723 10.060 -5.200 1.00 0.00 H new ATOM 329 N ILE A 18 41.537 14.293 -3.764 1.00 0.00 N ATOM 330 CA ILE A 18 40.969 15.637 -3.885 1.00 0.00 C ATOM 331 C ILE A 18 41.385 16.503 -2.699 1.00 0.00 C ATOM 332 O ILE A 18 41.749 17.667 -2.865 1.00 0.00 O ATOM 333 CB ILE A 18 39.428 15.578 -3.949 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.874 16.980 -4.238 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.867 15.061 -2.616 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.352 16.918 -4.409 1.00 0.00 C ATOM 0 H ILE A 18 41.768 14.014 -2.810 1.00 0.00 H new ATOM 0 HA ILE A 18 41.350 16.075 -4.807 1.00 0.00 H new ATOM 0 HB ILE A 18 39.127 14.898 -4.746 1.00 0.00 H new ATOM 0 HG12 ILE A 18 39.129 17.656 -3.422 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.333 17.382 -5.141 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.779 15.022 -2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.256 14.062 -2.420 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.167 15.731 -1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.968 17.917 -4.614 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.106 16.257 -5.240 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.898 16.535 -3.495 1.00 0.00 H new ATOM 348 N GLY A 19 41.327 15.928 -1.502 1.00 0.00 N ATOM 349 CA GLY A 19 41.697 16.654 -0.301 1.00 0.00 C ATOM 350 C GLY A 19 41.257 15.928 0.955 1.00 0.00 C ATOM 351 O GLY A 19 41.785 16.170 2.041 1.00 0.00 O ATOM 0 H GLY A 19 41.028 14.966 -1.342 1.00 0.00 H new ATOM 0 HA2 GLY A 19 42.778 16.794 -0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 19 41.247 17.647 -0.323 1.00 0.00 H new ATOM 355 N GLY A 20 40.284 15.034 0.806 1.00 0.00 N ATOM 356 CA GLY A 20 39.778 14.277 1.936 1.00 0.00 C ATOM 357 C GLY A 20 38.887 15.118 2.829 1.00 0.00 C ATOM 358 O GLY A 20 38.067 14.588 3.578 1.00 0.00 O ATOM 0 H GLY A 20 39.835 14.820 -0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 20 39.218 13.415 1.573 1.00 0.00 H new ATOM 0 HA3 GLY A 20 40.615 13.892 2.518 1.00 0.00 H new ATOM 362 N ALA A 21 39.047 16.434 2.747 1.00 0.00 N ATOM 363 CA ALA A 21 38.243 17.342 3.558 1.00 0.00 C ATOM 364 C ALA A 21 36.786 17.304 3.109 1.00 0.00 C ATOM 365 O ALA A 21 35.875 17.201 3.931 1.00 0.00 O ATOM 366 CB ALA A 21 38.786 18.757 3.440 1.00 0.00 C ATOM 0 H ALA A 21 39.720 16.893 2.133 1.00 0.00 H new ATOM 0 HA ALA A 21 38.296 17.024 4.599 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.182 19.430 4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 21 39.818 18.781 3.789 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.748 19.076 2.398 1.00 0.00 H new ATOM 372 N ALA A 22 36.575 17.386 1.799 1.00 0.00 N ATOM 373 CA ALA A 22 35.224 17.358 1.245 1.00 0.00 C ATOM 374 C ALA A 22 34.687 15.931 1.221 1.00 0.00 C ATOM 375 O ALA A 22 33.508 15.695 1.488 1.00 0.00 O ATOM 376 CB ALA A 22 35.235 17.931 -0.165 1.00 0.00 C ATOM 0 H ALA A 22 37.317 17.472 1.104 1.00 0.00 H new ATOM 0 HA ALA A 22 34.574 17.964 1.876 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.225 17.908 -0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.592 18.960 -0.137 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.896 17.335 -0.795 1.00 0.00 H new ATOM 382 N LEU A 23 35.560 14.981 0.897 1.00 0.00 N ATOM 383 CA LEU A 23 35.167 13.576 0.838 1.00 0.00 C ATOM 384 C LEU A 23 35.036 13.000 2.246 1.00 0.00 C ATOM 385 O LEU A 23 35.847 12.174 2.666 1.00 0.00 O ATOM 386 CB LEU A 23 36.214 12.779 0.047 1.00 0.00 C ATOM 387 CG LEU A 23 35.695 11.355 -0.273 1.00 0.00 C ATOM 388 CD1 LEU A 23 34.760 11.371 -1.495 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.884 10.433 -0.573 1.00 0.00 C ATOM 0 H LEU A 23 36.539 15.157 0.672 1.00 0.00 H new ATOM 0 HA LEU A 23 34.201 13.502 0.339 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.451 13.301 -0.880 1.00 0.00 H new ATOM 0 HB3 LEU A 23 37.138 12.714 0.621 1.00 0.00 H new ATOM 0 HG LEU A 23 35.140 10.992 0.592 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.410 10.359 -1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.906 12.017 -1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 23 35.301 11.749 -2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.519 9.431 -0.798 1.00 0.00 H new ATOM 0 HD22 LEU A 23 37.437 10.819 -1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.542 10.393 0.295 1.00 0.00 H new ATOM 401 N ASP A 24 34.009 13.439 2.966 1.00 0.00 N ATOM 402 CA ASP A 24 33.779 12.959 4.325 1.00 0.00 C ATOM 403 C ASP A 24 32.451 13.488 4.860 1.00 0.00 C ATOM 404 O ASP A 24 31.978 13.055 5.910 1.00 0.00 O ATOM 405 CB ASP A 24 34.917 13.410 5.241 1.00 0.00 C ATOM 406 CG ASP A 24 35.068 14.930 5.158 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.123 15.578 4.735 1.00 0.00 O ATOM 408 OD2 ASP A 24 36.124 15.422 5.519 1.00 0.00 O ATOM 0 H ASP A 24 33.327 14.121 2.635 1.00 0.00 H new ATOM 0 HA ASP A 24 33.743 11.870 4.304 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.711 13.110 6.269 1.00 0.00 H new ATOM 0 HB3 ASP A 24 35.848 12.925 4.948 1.00 0.00 H new ATOM 413 N HIS A 25 31.857 14.425 4.129 1.00 0.00 N ATOM 414 CA HIS A 25 30.585 15.009 4.539 1.00 0.00 C ATOM 415 C HIS A 25 29.569 13.914 4.853 1.00 0.00 C ATOM 416 O HIS A 25 29.680 12.792 4.359 1.00 0.00 O ATOM 417 CB HIS A 25 30.040 15.908 3.429 1.00 0.00 C ATOM 418 CG HIS A 25 30.000 15.141 2.135 1.00 0.00 C ATOM 419 ND1 HIS A 25 30.740 15.521 1.027 1.00 0.00 N ATOM 420 CD2 HIS A 25 29.312 14.012 1.760 1.00 0.00 C ATOM 421 CE1 HIS A 25 30.484 14.635 0.047 1.00 0.00 C ATOM 422 NE2 HIS A 25 29.621 13.695 0.441 1.00 0.00 N ATOM 0 H HIS A 25 32.233 14.794 3.256 1.00 0.00 H new ATOM 0 HA HIS A 25 30.753 15.603 5.437 1.00 0.00 H new ATOM 0 HB2 HIS A 25 29.041 16.258 3.688 1.00 0.00 H new ATOM 0 HB3 HIS A 25 30.669 16.792 3.321 1.00 0.00 H new ATOM 0 HD1 HIS A 25 31.365 16.325 0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 25 28.635 13.456 2.392 1.00 0.00 H new ATOM 0 HE1 HIS A 25 30.923 14.679 -0.939 1.00 0.00 H new ATOM 430 N LEU A 26 28.582 14.248 5.677 1.00 0.00 N ATOM 431 CA LEU A 26 27.550 13.284 6.052 1.00 0.00 C ATOM 432 C LEU A 26 26.572 13.082 4.896 1.00 0.00 C ATOM 433 O LEU A 26 26.927 12.513 3.864 1.00 0.00 O ATOM 434 CB LEU A 26 26.795 13.785 7.295 1.00 0.00 C ATOM 435 CG LEU A 26 27.651 13.581 8.553 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.002 14.296 8.397 1.00 0.00 C ATOM 437 CD2 LEU A 26 26.901 14.147 9.764 1.00 0.00 C ATOM 0 H LEU A 26 28.473 15.171 6.096 1.00 0.00 H new ATOM 0 HA LEU A 26 28.025 12.330 6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.550 14.841 7.180 1.00 0.00 H new ATOM 0 HB3 LEU A 26 25.852 13.249 7.397 1.00 0.00 H new ATOM 0 HG LEU A 26 27.835 12.516 8.697 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.600 14.144 9.296 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.532 13.889 7.536 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.834 15.363 8.249 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.502 14.006 10.662 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.717 15.211 9.613 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.950 13.627 9.879 1.00 0.00 H new TER 449 LEU A 26