USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 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+ 140:sc= 0.0284 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -155:sc= -0.852 (180deg=-1.4) USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.14) USER MOD Single : A 13 LYS NZ :NH3+ -152:sc= -0.108 (180deg=-0.692) USER MOD Single : A 16 LYS NZ :NH3+ 163:sc=-0.00745 (180deg=-0.275) USER MOD Single : A 25 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 53.374 2.644 3.086 1.00 0.00 N ATOM 2 CA GLY A 1 54.617 3.078 2.474 1.00 0.00 C ATOM 3 C GLY A 1 55.667 1.985 2.484 1.00 0.00 C ATOM 4 O GLY A 1 55.729 1.180 3.413 1.00 0.00 O ATOM 0 H1 GLY A 1 52.981 3.417 3.659 1.00 0.00 H new ATOM 0 H2 GLY A 1 52.694 2.383 2.344 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.556 1.820 3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.426 3.388 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.997 3.951 3.005 1.00 0.00 H new ATOM 10 N ARG A 2 56.495 1.958 1.446 1.00 0.00 N ATOM 11 CA ARG A 2 57.546 0.952 1.343 1.00 0.00 C ATOM 12 C ARG A 2 58.496 1.289 0.198 1.00 0.00 C ATOM 13 O ARG A 2 59.709 1.371 0.388 1.00 0.00 O ATOM 14 CB ARG A 2 56.928 -0.428 1.109 1.00 0.00 C ATOM 15 CG ARG A 2 58.000 -1.509 1.277 1.00 0.00 C ATOM 16 CD ARG A 2 57.402 -2.877 0.948 1.00 0.00 C ATOM 17 NE ARG A 2 58.475 -3.910 0.985 1.00 0.00 N ATOM 18 CZ ARG A 2 59.154 -4.106 2.082 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.140 -3.308 2.389 1.00 0.00 N ATOM 20 NH2 ARG A 2 58.847 -5.099 2.871 1.00 0.00 N ATOM 0 H ARG A 2 56.460 2.617 0.668 1.00 0.00 H new ATOM 0 HA ARG A 2 58.108 0.942 2.277 1.00 0.00 H new ATOM 0 HB2 ARG A 2 56.114 -0.597 1.814 1.00 0.00 H new ATOM 0 HB3 ARG A 2 56.499 -0.480 0.108 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.845 -1.303 0.621 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.381 -1.503 2.298 1.00 0.00 H new ATOM 0 HD2 ARG A 2 56.619 -3.125 1.664 1.00 0.00 H new ATOM 0 HD3 ARG A 2 56.937 -2.855 -0.038 1.00 0.00 H new ATOM 0 HE ARG A 2 58.679 -4.464 0.153 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.379 -2.532 1.772 1.00 0.00 H new ATOM 0 HH12 ARG A 2 60.671 -3.460 3.246 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.076 -5.722 2.630 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.378 -5.252 3.728 1.00 0.00 H new ATOM 34 N ARG A 3 57.934 1.484 -0.991 1.00 0.00 N ATOM 35 CA ARG A 3 58.737 1.812 -2.165 1.00 0.00 C ATOM 36 C ARG A 3 59.185 3.269 -2.117 1.00 0.00 C ATOM 37 O ARG A 3 60.239 3.622 -2.649 1.00 0.00 O ATOM 38 CB ARG A 3 57.924 1.569 -3.438 1.00 0.00 C ATOM 39 CG ARG A 3 56.658 2.430 -3.414 1.00 0.00 C ATOM 40 CD ARG A 3 55.780 2.081 -4.618 1.00 0.00 C ATOM 41 NE ARG A 3 55.325 0.668 -4.507 1.00 0.00 N ATOM 42 CZ ARG A 3 54.563 0.155 -5.435 1.00 0.00 C ATOM 43 NH1 ARG A 3 54.786 0.434 -6.690 1.00 0.00 N ATOM 44 NH2 ARG A 3 53.578 -0.636 -5.106 1.00 0.00 N ATOM 0 H ARG A 3 56.931 1.421 -1.167 1.00 0.00 H new ATOM 0 HA ARG A 3 59.619 1.172 -2.169 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.523 1.811 -4.316 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.657 0.515 -3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 3 56.108 2.261 -2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 3 56.924 3.487 -3.438 1.00 0.00 H new ATOM 0 HD2 ARG A 3 54.920 2.749 -4.660 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.339 2.223 -5.543 1.00 0.00 H new ATOM 0 HE ARG A 3 55.608 0.101 -3.707 1.00 0.00 H new ATOM 0 HH11 ARG A 3 55.555 1.053 -6.946 1.00 0.00 H new ATOM 0 HH12 ARG A 3 54.191 0.033 -7.415 1.00 0.00 H new ATOM 0 HH21 ARG A 3 53.404 -0.853 -4.125 1.00 0.00 H new ATOM 0 HH22 ARG A 3 52.982 -1.037 -5.830 1.00 0.00 H new ATOM 58 N LYS A 4 58.375 4.113 -1.483 1.00 0.00 N ATOM 59 CA LYS A 4 58.689 5.538 -1.372 1.00 0.00 C ATOM 60 C LYS A 4 57.997 6.144 -0.155 1.00 0.00 C ATOM 61 O LYS A 4 57.175 7.050 -0.283 1.00 0.00 O ATOM 62 CB LYS A 4 58.233 6.266 -2.643 1.00 0.00 C ATOM 63 CG LYS A 4 58.836 7.678 -2.685 1.00 0.00 C ATOM 64 CD LYS A 4 58.115 8.524 -3.741 1.00 0.00 C ATOM 65 CE LYS A 4 58.192 7.836 -5.108 1.00 0.00 C ATOM 66 NZ LYS A 4 59.566 7.300 -5.322 1.00 0.00 N ATOM 0 H LYS A 4 57.499 3.838 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 4 59.766 5.652 -1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.541 5.704 -3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.145 6.325 -2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.747 8.150 -1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.900 7.622 -2.916 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.073 8.666 -3.455 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.568 9.514 -3.797 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.463 7.027 -5.161 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.940 8.544 -5.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.754 7.224 -6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 60.260 7.942 -4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.644 6.360 -4.885 1.00 0.00 H new ATOM 80 N ARG A 5 58.337 5.637 1.029 1.00 0.00 N ATOM 81 CA ARG A 5 57.744 6.136 2.269 1.00 0.00 C ATOM 82 C ARG A 5 56.238 6.327 2.119 1.00 0.00 C ATOM 83 O ARG A 5 55.632 5.853 1.157 1.00 0.00 O ATOM 84 CB ARG A 5 58.390 7.469 2.653 1.00 0.00 C ATOM 85 CG ARG A 5 59.902 7.284 2.795 1.00 0.00 C ATOM 86 CD ARG A 5 60.525 8.572 3.335 1.00 0.00 C ATOM 87 NE ARG A 5 60.391 9.653 2.317 1.00 0.00 N ATOM 88 CZ ARG A 5 60.865 10.843 2.564 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.644 11.408 3.720 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.560 11.470 1.654 1.00 0.00 N ATOM 0 H ARG A 5 59.015 4.886 1.156 1.00 0.00 H new ATOM 0 HA ARG A 5 57.924 5.399 3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.175 8.221 1.894 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.968 7.833 3.590 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.116 6.454 3.468 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.341 7.032 1.829 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.032 8.867 4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.576 8.409 3.572 1.00 0.00 H new ATOM 0 HE ARG A 5 59.929 9.462 1.428 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.100 10.919 4.431 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.015 12.338 3.912 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.732 11.029 0.750 1.00 0.00 H new ATOM 0 HH22 ARG A 5 61.931 12.400 1.847 1.00 0.00 H new ATOM 104 N LYS A 6 55.640 7.029 3.078 1.00 0.00 N ATOM 105 CA LYS A 6 54.202 7.288 3.055 1.00 0.00 C ATOM 106 C LYS A 6 53.900 8.505 2.187 1.00 0.00 C ATOM 107 O LYS A 6 53.505 9.558 2.689 1.00 0.00 O ATOM 108 CB LYS A 6 53.696 7.531 4.479 1.00 0.00 C ATOM 109 CG LYS A 6 54.119 6.365 5.377 1.00 0.00 C ATOM 110 CD LYS A 6 53.736 6.666 6.828 1.00 0.00 C ATOM 111 CE LYS A 6 54.390 5.638 7.755 1.00 0.00 C ATOM 112 NZ LYS A 6 53.808 4.291 7.494 1.00 0.00 N ATOM 0 H LYS A 6 56.128 7.428 3.880 1.00 0.00 H new ATOM 0 HA LYS A 6 53.695 6.419 2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.100 8.467 4.865 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.610 7.629 4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.636 5.445 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.195 6.206 5.300 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.058 7.672 7.099 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.652 6.637 6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.467 5.618 7.591 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.231 5.919 8.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 54.137 3.624 8.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 52.770 4.350 7.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.110 3.958 6.556 1.00 0.00 H new ATOM 126 N TRP A 7 54.093 8.352 0.878 1.00 0.00 N ATOM 127 CA TRP A 7 53.847 9.439 -0.073 1.00 0.00 C ATOM 128 C TRP A 7 53.332 8.875 -1.393 1.00 0.00 C ATOM 129 O TRP A 7 52.903 9.620 -2.274 1.00 0.00 O ATOM 130 CB TRP A 7 55.146 10.212 -0.317 1.00 0.00 C ATOM 131 CG TRP A 7 54.870 11.398 -1.185 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.098 11.454 -2.519 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.328 12.695 -0.806 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.728 12.704 -2.986 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.248 13.508 -1.973 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.898 13.249 0.428 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.757 14.825 -1.920 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.405 14.574 0.486 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.335 15.360 -0.687 1.00 0.00 C ATOM 0 H TRP A 7 54.419 7.486 0.450 1.00 0.00 H new ATOM 0 HA TRP A 7 53.096 10.111 0.343 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.572 10.535 0.633 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.882 9.564 -0.793 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.503 10.654 -3.121 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.801 12.995 -3.961 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.947 12.655 1.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.704 15.422 -2.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 53.081 14.987 1.430 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.958 16.371 -0.638 1.00 0.00 H new ATOM 150 N LEU A 8 53.384 7.552 -1.520 1.00 0.00 N ATOM 151 CA LEU A 8 52.924 6.890 -2.737 1.00 0.00 C ATOM 152 C LEU A 8 51.399 6.951 -2.865 1.00 0.00 C ATOM 153 O LEU A 8 50.815 6.225 -3.670 1.00 0.00 O ATOM 154 CB LEU A 8 53.418 5.427 -2.770 1.00 0.00 C ATOM 155 CG LEU A 8 52.592 4.523 -1.837 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.215 3.125 -1.817 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.592 5.091 -0.416 1.00 0.00 C ATOM 0 H LEU A 8 53.737 6.921 -0.801 1.00 0.00 H new ATOM 0 HA LEU A 8 53.346 7.421 -3.590 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.360 5.047 -3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.467 5.391 -2.476 1.00 0.00 H new ATOM 0 HG LEU A 8 51.566 4.474 -2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.636 2.478 -1.158 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.213 2.711 -2.825 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.240 3.189 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.005 4.443 0.235 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.616 5.145 -0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.156 6.090 -0.423 1.00 0.00 H new ATOM 169 N ARG A 9 50.765 7.820 -2.075 1.00 0.00 N ATOM 170 CA ARG A 9 49.314 7.978 -2.112 1.00 0.00 C ATOM 171 C ARG A 9 48.609 6.708 -1.661 1.00 0.00 C ATOM 172 O ARG A 9 47.611 6.302 -2.256 1.00 0.00 O ATOM 173 CB ARG A 9 48.838 8.351 -3.524 1.00 0.00 C ATOM 174 CG ARG A 9 49.697 9.491 -4.091 1.00 0.00 C ATOM 175 CD ARG A 9 49.514 10.762 -3.252 1.00 0.00 C ATOM 176 NE ARG A 9 49.962 11.943 -4.043 1.00 0.00 N ATOM 177 CZ ARG A 9 51.234 12.150 -4.243 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.797 11.736 -5.345 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.943 12.773 -3.342 1.00 0.00 N ATOM 0 H ARG A 9 51.236 8.425 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 9 49.060 8.785 -1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.899 7.481 -4.178 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.792 8.655 -3.494 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.747 9.197 -4.095 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.417 9.687 -5.126 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.468 10.876 -2.967 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.089 10.688 -2.329 1.00 0.00 H new ATOM 0 HE ARG A 9 49.274 12.590 -4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.242 11.251 -6.050 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.792 11.898 -5.501 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.502 13.098 -2.481 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.938 12.935 -3.498 1.00 0.00 H new ATOM 193 N ARG A 10 49.111 6.091 -0.593 1.00 0.00 N ATOM 194 CA ARG A 10 48.480 4.883 -0.074 1.00 0.00 C ATOM 195 C ARG A 10 47.001 5.171 0.178 1.00 0.00 C ATOM 196 O ARG A 10 46.175 5.062 -0.727 1.00 0.00 O ATOM 197 CB ARG A 10 49.173 4.426 1.230 1.00 0.00 C ATOM 198 CG ARG A 10 49.702 5.650 2.005 1.00 0.00 C ATOM 199 CD ARG A 10 49.966 5.266 3.465 1.00 0.00 C ATOM 200 NE ARG A 10 48.698 4.798 4.094 1.00 0.00 N ATOM 201 CZ ARG A 10 48.695 4.386 5.332 1.00 0.00 C ATOM 202 NH1 ARG A 10 48.813 5.245 6.307 1.00 0.00 N ATOM 203 NH2 ARG A 10 48.575 3.113 5.597 1.00 0.00 N ATOM 0 H ARG A 10 49.936 6.401 -0.080 1.00 0.00 H new ATOM 0 HA ARG A 10 48.577 4.078 -0.802 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.469 3.870 1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.996 3.750 0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.620 6.015 1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.977 6.462 1.959 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.720 4.481 3.515 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.361 6.122 4.012 1.00 0.00 H new ATOM 0 HE ARG A 10 47.832 4.800 3.556 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.908 6.240 6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.811 4.922 7.274 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.484 2.440 4.836 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.573 2.792 6.565 1.00 0.00 H new ATOM 217 N ILE A 11 46.682 5.566 1.405 1.00 0.00 N ATOM 218 CA ILE A 11 45.308 5.897 1.757 1.00 0.00 C ATOM 219 C ILE A 11 44.974 7.293 1.235 1.00 0.00 C ATOM 220 O ILE A 11 43.803 7.661 1.127 1.00 0.00 O ATOM 221 CB ILE A 11 45.112 5.862 3.292 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.681 6.283 3.681 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.101 6.825 3.952 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.637 5.436 2.933 1.00 0.00 C ATOM 0 H ILE A 11 47.352 5.664 2.168 1.00 0.00 H new ATOM 0 HA ILE A 11 44.645 5.160 1.304 1.00 0.00 H new ATOM 0 HB ILE A 11 45.283 4.841 3.632 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.544 6.170 4.756 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.532 7.338 3.450 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.965 6.802 5.033 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.120 6.524 3.708 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.924 7.836 3.585 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.635 5.752 3.225 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.762 5.570 1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.773 4.384 3.185 1.00 0.00 H new ATOM 236 N GLY A 12 46.009 8.066 0.892 1.00 0.00 N ATOM 237 CA GLY A 12 45.790 9.402 0.371 1.00 0.00 C ATOM 238 C GLY A 12 44.954 9.362 -0.888 1.00 0.00 C ATOM 239 O GLY A 12 44.071 10.191 -1.093 1.00 0.00 O ATOM 0 H GLY A 12 46.988 7.789 0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.291 10.013 1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.749 9.876 0.160 1.00 0.00 H new ATOM 243 N LYS A 13 45.229 8.376 -1.727 1.00 0.00 N ATOM 244 CA LYS A 13 44.486 8.211 -2.967 1.00 0.00 C ATOM 245 C LYS A 13 42.987 8.190 -2.675 1.00 0.00 C ATOM 246 O LYS A 13 42.159 8.318 -3.576 1.00 0.00 O ATOM 247 CB LYS A 13 44.925 6.899 -3.640 1.00 0.00 C ATOM 248 CG LYS A 13 44.039 6.570 -4.876 1.00 0.00 C ATOM 249 CD LYS A 13 42.930 5.553 -4.508 1.00 0.00 C ATOM 250 CE LYS A 13 43.483 4.121 -4.544 1.00 0.00 C ATOM 251 NZ LYS A 13 43.831 3.758 -5.947 1.00 0.00 N ATOM 0 H LYS A 13 45.959 7.680 -1.573 1.00 0.00 H new ATOM 0 HA LYS A 13 44.691 9.045 -3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.967 6.978 -3.949 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.866 6.082 -2.921 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.586 7.485 -5.258 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.659 6.164 -5.675 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.540 5.774 -3.514 1.00 0.00 H new ATOM 0 HD3 LYS A 13 42.097 5.646 -5.205 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.365 4.044 -3.908 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.744 3.424 -4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.745 2.729 -6.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.183 4.241 -6.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.808 4.051 -6.149 1.00 0.00 H new ATOM 265 N GLY A 14 42.644 8.021 -1.396 1.00 0.00 N ATOM 266 CA GLY A 14 41.247 7.974 -0.972 1.00 0.00 C ATOM 267 C GLY A 14 40.784 9.278 -0.347 1.00 0.00 C ATOM 268 O GLY A 14 39.602 9.618 -0.420 1.00 0.00 O ATOM 0 H GLY A 14 43.317 7.915 -0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.618 7.743 -1.831 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.116 7.164 -0.254 1.00 0.00 H new ATOM 272 N VAL A 15 41.712 10.007 0.283 1.00 0.00 N ATOM 273 CA VAL A 15 41.383 11.284 0.941 1.00 0.00 C ATOM 274 C VAL A 15 42.260 12.418 0.414 1.00 0.00 C ATOM 275 O VAL A 15 41.777 13.525 0.174 1.00 0.00 O ATOM 276 CB VAL A 15 41.576 11.180 2.469 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.522 10.237 3.052 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.975 10.637 2.786 1.00 0.00 C ATOM 0 H VAL A 15 42.694 9.739 0.353 1.00 0.00 H new ATOM 0 HA VAL A 15 40.339 11.501 0.716 1.00 0.00 H new ATOM 0 HB VAL A 15 41.468 12.171 2.910 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.657 10.163 4.131 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.527 10.626 2.837 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.630 9.249 2.604 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.102 10.567 3.866 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.091 9.648 2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.728 11.309 2.375 1.00 0.00 H new ATOM 288 N LYS A 16 43.546 12.144 0.239 1.00 0.00 N ATOM 289 CA LYS A 16 44.474 13.157 -0.252 1.00 0.00 C ATOM 290 C LYS A 16 44.050 13.660 -1.631 1.00 0.00 C ATOM 291 O LYS A 16 43.950 14.866 -1.854 1.00 0.00 O ATOM 292 CB LYS A 16 45.891 12.580 -0.326 1.00 0.00 C ATOM 293 CG LYS A 16 46.885 13.693 -0.675 1.00 0.00 C ATOM 294 CD LYS A 16 48.314 13.184 -0.467 1.00 0.00 C ATOM 295 CE LYS A 16 49.308 14.285 -0.842 1.00 0.00 C ATOM 296 NZ LYS A 16 49.214 15.397 0.145 1.00 0.00 N ATOM 0 H LYS A 16 43.969 11.235 0.428 1.00 0.00 H new ATOM 0 HA LYS A 16 44.461 13.996 0.443 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.159 12.126 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.934 11.792 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.747 14.008 -1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.704 14.567 -0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.458 12.888 0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.488 12.298 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.322 13.884 -0.859 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.095 14.656 -1.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.060 15.998 0.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.367 15.966 -0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.150 15.004 1.106 1.00 0.00 H new ATOM 310 N ILE A 17 43.802 12.732 -2.554 1.00 0.00 N ATOM 311 CA ILE A 17 43.392 13.105 -3.907 1.00 0.00 C ATOM 312 C ILE A 17 41.925 13.559 -3.914 1.00 0.00 C ATOM 313 O ILE A 17 41.284 13.626 -4.962 1.00 0.00 O ATOM 314 CB ILE A 17 43.596 11.910 -4.888 1.00 0.00 C ATOM 315 CG1 ILE A 17 43.671 12.415 -6.357 1.00 0.00 C ATOM 316 CG2 ILE A 17 42.446 10.897 -4.739 1.00 0.00 C ATOM 317 CD1 ILE A 17 45.115 12.793 -6.719 1.00 0.00 C ATOM 0 H ILE A 17 43.877 11.728 -2.393 1.00 0.00 H new ATOM 0 HA ILE A 17 44.014 13.935 -4.241 1.00 0.00 H new ATOM 0 HB ILE A 17 44.537 11.419 -4.640 1.00 0.00 H new ATOM 0 HG12 ILE A 17 43.310 11.640 -7.034 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.019 13.279 -6.485 1.00 0.00 H new ATOM 0 HG21 ILE A 17 42.600 10.068 -5.429 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.424 10.519 -3.717 1.00 0.00 H new ATOM 0 HG23 ILE A 17 41.499 11.386 -4.965 1.00 0.00 H new ATOM 0 HD11 ILE A 17 45.151 13.145 -7.750 1.00 0.00 H new ATOM 0 HD12 ILE A 17 45.462 13.584 -6.054 1.00 0.00 H new ATOM 0 HD13 ILE A 17 45.758 11.919 -6.611 1.00 0.00 H new ATOM 329 N ILE A 18 41.402 13.870 -2.731 1.00 0.00 N ATOM 330 CA ILE A 18 40.018 14.316 -2.611 1.00 0.00 C ATOM 331 C ILE A 18 39.069 13.260 -3.173 1.00 0.00 C ATOM 332 O ILE A 18 38.698 13.307 -4.346 1.00 0.00 O ATOM 333 CB ILE A 18 39.792 15.642 -3.374 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.910 16.655 -3.027 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.404 16.217 -3.034 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.160 16.719 -1.512 1.00 0.00 C ATOM 0 H ILE A 18 41.911 13.822 -1.849 1.00 0.00 H new ATOM 0 HA ILE A 18 39.815 14.473 -1.552 1.00 0.00 H new ATOM 0 HB ILE A 18 39.829 15.448 -4.446 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.831 16.372 -3.537 1.00 0.00 H new ATOM 0 HG13 ILE A 18 40.634 17.644 -3.394 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.254 17.151 -3.576 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.633 15.502 -3.323 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.341 16.406 -1.962 1.00 0.00 H new ATOM 0 HD11 ILE A 18 41.951 17.440 -1.304 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.246 17.027 -1.005 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.461 15.736 -1.151 1.00 0.00 H new ATOM 348 N GLY A 19 38.678 12.311 -2.328 1.00 0.00 N ATOM 349 CA GLY A 19 37.776 11.255 -2.746 1.00 0.00 C ATOM 350 C GLY A 19 36.349 11.748 -2.865 1.00 0.00 C ATOM 351 O GLY A 19 35.490 11.390 -2.060 1.00 0.00 O ATOM 0 H GLY A 19 38.973 12.256 -1.353 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.104 10.856 -3.706 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.819 10.435 -2.029 1.00 0.00 H new ATOM 355 N GLY A 20 36.095 12.576 -3.875 1.00 0.00 N ATOM 356 CA GLY A 20 34.764 13.119 -4.092 1.00 0.00 C ATOM 357 C GLY A 20 33.680 12.073 -3.910 1.00 0.00 C ATOM 358 O GLY A 20 32.592 12.372 -3.419 1.00 0.00 O ATOM 0 H GLY A 20 36.793 12.883 -4.552 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.592 13.942 -3.398 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.702 13.532 -5.099 1.00 0.00 H new ATOM 362 N ALA A 21 33.980 10.841 -4.306 1.00 0.00 N ATOM 363 CA ALA A 21 33.016 9.753 -4.180 1.00 0.00 C ATOM 364 C ALA A 21 32.463 9.687 -2.759 1.00 0.00 C ATOM 365 O ALA A 21 31.252 9.625 -2.558 1.00 0.00 O ATOM 366 CB ALA A 21 33.680 8.432 -4.538 1.00 0.00 C ATOM 0 H ALA A 21 34.875 10.571 -4.714 1.00 0.00 H new ATOM 0 HA ALA A 21 32.189 9.940 -4.865 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.956 7.623 -4.442 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.043 8.474 -5.565 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.517 8.251 -3.864 1.00 0.00 H new ATOM 372 N ALA A 22 33.361 9.694 -1.776 1.00 0.00 N ATOM 373 CA ALA A 22 32.954 9.627 -0.372 1.00 0.00 C ATOM 374 C ALA A 22 32.499 10.994 0.130 1.00 0.00 C ATOM 375 O ALA A 22 31.494 11.100 0.834 1.00 0.00 O ATOM 376 CB ALA A 22 34.116 9.130 0.473 1.00 0.00 C ATOM 0 H ALA A 22 34.369 9.745 -1.923 1.00 0.00 H new ATOM 0 HA ALA A 22 32.116 8.935 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.811 9.081 1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.413 8.137 0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.958 9.815 0.373 1.00 0.00 H new ATOM 382 N LEU A 23 33.243 12.038 -0.227 1.00 0.00 N ATOM 383 CA LEU A 23 32.900 13.391 0.207 1.00 0.00 C ATOM 384 C LEU A 23 31.700 13.932 -0.571 1.00 0.00 C ATOM 385 O LEU A 23 31.535 15.145 -0.705 1.00 0.00 O ATOM 386 CB LEU A 23 34.103 14.322 0.011 1.00 0.00 C ATOM 387 CG LEU A 23 35.382 13.635 0.507 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.552 14.617 0.403 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.209 13.192 1.969 1.00 0.00 C ATOM 0 H LEU A 23 34.078 11.976 -0.809 1.00 0.00 H new ATOM 0 HA LEU A 23 32.635 13.351 1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.205 14.582 -1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 23 33.946 15.253 0.555 1.00 0.00 H new ATOM 0 HG LEU A 23 35.582 12.757 -0.107 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.464 14.135 0.754 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.680 14.922 -0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 23 36.346 15.494 1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.122 12.705 2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.006 14.063 2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.376 12.493 2.041 1.00 0.00 H new ATOM 401 N ASP A 24 30.862 13.029 -1.072 1.00 0.00 N ATOM 402 CA ASP A 24 29.678 13.433 -1.824 1.00 0.00 C ATOM 403 C ASP A 24 28.786 12.225 -2.096 1.00 0.00 C ATOM 404 O ASP A 24 27.680 12.363 -2.616 1.00 0.00 O ATOM 405 CB ASP A 24 30.088 14.079 -3.153 1.00 0.00 C ATOM 406 CG ASP A 24 28.883 14.785 -3.779 1.00 0.00 C ATOM 407 OD1 ASP A 24 27.841 14.817 -3.144 1.00 0.00 O ATOM 408 OD2 ASP A 24 29.022 15.283 -4.885 1.00 0.00 O ATOM 0 H ASP A 24 30.979 12.021 -0.972 1.00 0.00 H new ATOM 0 HA ASP A 24 29.124 14.159 -1.230 1.00 0.00 H new ATOM 0 HB2 ASP A 24 30.894 14.794 -2.987 1.00 0.00 H new ATOM 0 HB3 ASP A 24 30.471 13.319 -3.835 1.00 0.00 H new ATOM 413 N HIS A 25 29.277 11.042 -1.740 1.00 0.00 N ATOM 414 CA HIS A 25 28.517 9.816 -1.952 1.00 0.00 C ATOM 415 C HIS A 25 28.106 9.689 -3.415 1.00 0.00 C ATOM 416 O HIS A 25 26.949 9.914 -3.767 1.00 0.00 O ATOM 417 CB HIS A 25 27.271 9.814 -1.066 1.00 0.00 C ATOM 418 CG HIS A 25 27.664 10.108 0.356 1.00 0.00 C ATOM 419 ND1 HIS A 25 28.162 11.342 0.745 1.00 0.00 N ATOM 420 CD2 HIS A 25 27.639 9.338 1.492 1.00 0.00 C ATOM 421 CE1 HIS A 25 28.413 11.278 2.065 1.00 0.00 C ATOM 422 NE2 HIS A 25 28.112 10.079 2.571 1.00 0.00 N ATOM 0 H HIS A 25 30.190 10.907 -1.307 1.00 0.00 H new ATOM 0 HA HIS A 25 29.149 8.968 -1.689 1.00 0.00 H new ATOM 0 HB2 HIS A 25 26.560 10.561 -1.419 1.00 0.00 H new ATOM 0 HB3 HIS A 25 26.773 8.846 -1.124 1.00 0.00 H new ATOM 0 HD2 HIS A 25 27.303 8.313 1.541 1.00 0.00 H new ATOM 0 HE1 HIS A 25 28.810 12.097 2.646 1.00 0.00 H new ATOM 0 HE2 HIS A 25 28.208 9.773 3.539 1.00 0.00 H new ATOM 430 N LEU A 26 29.064 9.327 -4.263 1.00 0.00 N ATOM 431 CA LEU A 26 28.794 9.172 -5.691 1.00 0.00 C ATOM 432 C LEU A 26 29.914 8.379 -6.359 1.00 0.00 C ATOM 433 O LEU A 26 30.684 7.690 -5.691 1.00 0.00 O ATOM 434 CB LEU A 26 28.675 10.556 -6.348 1.00 0.00 C ATOM 435 CG LEU A 26 28.101 10.431 -7.783 1.00 0.00 C ATOM 436 CD1 LEU A 26 26.565 10.354 -7.750 1.00 0.00 C ATOM 437 CD2 LEU A 26 28.511 11.655 -8.611 1.00 0.00 C ATOM 0 H LEU A 26 30.028 9.136 -3.990 1.00 0.00 H new ATOM 0 HA LEU A 26 27.857 8.629 -5.816 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.029 11.196 -5.747 1.00 0.00 H new ATOM 0 HB3 LEU A 26 29.654 11.034 -6.382 1.00 0.00 H new ATOM 0 HG LEU A 26 28.498 9.520 -8.231 1.00 0.00 H new ATOM 0 HD11 LEU A 26 26.183 10.267 -8.767 1.00 0.00 H new ATOM 0 HD12 LEU A 26 26.257 9.484 -7.171 1.00 0.00 H new ATOM 0 HD13 LEU A 26 26.165 11.257 -7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.106 11.565 -9.619 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.120 12.558 -8.143 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.598 11.713 -8.660 1.00 0.00 H new TER 449 LEU A 26