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+ -168:sc= -0.0278 (180deg=-0.19) 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+ -133:sc= -2.08! (180deg=-4.84!) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= 0.99 (180deg=0.556) USER MOD Single : A 25 HIS : no HD1:sc= -1.42! C(o=-1.4!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.576 0.370 -4.175 1.00 0.00 N ATOM 2 CA GLY A 1 56.387 -0.100 -2.814 1.00 0.00 C ATOM 3 C GLY A 1 56.847 0.923 -1.793 1.00 0.00 C ATOM 4 O GLY A 1 56.329 0.978 -0.679 1.00 0.00 O ATOM 0 H1 GLY A 1 56.071 -0.258 -4.832 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.203 1.337 -4.263 1.00 0.00 H new ATOM 0 H3 GLY A 1 57.590 0.368 -4.405 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.333 -0.327 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 1 56.939 -1.029 -2.671 1.00 0.00 H new ATOM 10 N ARG A 2 57.826 1.737 -2.177 1.00 0.00 N ATOM 11 CA ARG A 2 58.354 2.763 -1.282 1.00 0.00 C ATOM 12 C ARG A 2 59.118 3.819 -2.075 1.00 0.00 C ATOM 13 O ARG A 2 60.069 4.419 -1.574 1.00 0.00 O ATOM 14 CB ARG A 2 59.283 2.125 -0.245 1.00 0.00 C ATOM 15 CG ARG A 2 60.303 1.232 -0.953 1.00 0.00 C ATOM 16 CD ARG A 2 61.321 0.714 0.066 1.00 0.00 C ATOM 17 NE ARG A 2 62.103 1.858 0.612 1.00 0.00 N ATOM 18 CZ ARG A 2 63.154 1.635 1.354 1.00 0.00 C ATOM 19 NH1 ARG A 2 64.186 2.429 1.277 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.171 0.620 2.173 1.00 0.00 N ATOM 0 H ARG A 2 58.268 1.707 -3.096 1.00 0.00 H new ATOM 0 HA ARG A 2 57.518 3.242 -0.772 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.796 2.900 0.325 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.702 1.538 0.467 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.797 0.396 -1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.811 1.793 -1.738 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.809 0.191 0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.990 -0.006 -0.406 1.00 0.00 H new ATOM 0 HE ARG A 2 61.818 2.815 0.406 1.00 0.00 H new ATOM 0 HH11 ARG A 2 64.172 3.223 0.637 1.00 0.00 H new ATOM 0 HH12 ARG A 2 65.007 2.255 1.856 1.00 0.00 H new ATOM 0 HH21 ARG A 2 62.363 0.000 2.234 1.00 0.00 H new ATOM 0 HH22 ARG A 2 63.992 0.446 2.753 1.00 0.00 H new ATOM 34 N ARG A 3 58.694 4.042 -3.314 1.00 0.00 N ATOM 35 CA ARG A 3 59.345 5.030 -4.168 1.00 0.00 C ATOM 36 C ARG A 3 59.399 6.385 -3.471 1.00 0.00 C ATOM 37 O ARG A 3 60.064 7.309 -3.939 1.00 0.00 O ATOM 38 CB ARG A 3 58.583 5.163 -5.488 1.00 0.00 C ATOM 39 CG ARG A 3 58.623 3.832 -6.240 1.00 0.00 C ATOM 40 CD ARG A 3 58.049 4.021 -7.646 1.00 0.00 C ATOM 41 NE ARG A 3 58.929 4.940 -8.421 1.00 0.00 N ATOM 42 CZ ARG A 3 58.574 5.332 -9.615 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.643 6.595 -9.935 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.148 4.460 -10.488 1.00 0.00 N ATOM 0 H ARG A 3 57.909 3.557 -3.747 1.00 0.00 H new ATOM 0 HA ARG A 3 60.363 4.696 -4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.550 5.453 -5.296 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.026 5.950 -6.098 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.648 3.467 -6.301 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.049 3.080 -5.700 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.974 3.059 -8.152 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.040 4.430 -7.587 1.00 0.00 H new ATOM 0 HE ARG A 3 59.809 5.263 -8.019 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.974 7.277 -9.252 1.00 0.00 H new ATOM 0 HH12 ARG A 3 58.366 6.901 -10.868 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.092 3.473 -10.237 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.871 4.766 -11.421 1.00 0.00 H new ATOM 58 N LYS A 4 58.693 6.496 -2.349 1.00 0.00 N ATOM 59 CA LYS A 4 58.667 7.746 -1.597 1.00 0.00 C ATOM 60 C LYS A 4 58.036 7.528 -0.224 1.00 0.00 C ATOM 61 O LYS A 4 56.996 8.109 0.089 1.00 0.00 O ATOM 62 CB LYS A 4 57.871 8.803 -2.370 1.00 0.00 C ATOM 63 CG LYS A 4 58.106 10.187 -1.752 1.00 0.00 C ATOM 64 CD LYS A 4 57.079 11.184 -2.307 1.00 0.00 C ATOM 65 CE LYS A 4 57.240 11.317 -3.826 1.00 0.00 C ATOM 66 NZ LYS A 4 56.576 12.571 -4.284 1.00 0.00 N ATOM 0 H LYS A 4 58.137 5.743 -1.944 1.00 0.00 H new ATOM 0 HA LYS A 4 59.691 8.093 -1.462 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.174 8.806 -3.417 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.809 8.560 -2.347 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.022 10.130 -0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.117 10.529 -1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.070 10.849 -2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.212 12.156 -1.833 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.297 11.334 -4.091 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.800 10.455 -4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.683 12.664 -5.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.565 12.536 -4.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.016 13.388 -3.815 1.00 0.00 H new ATOM 80 N ARG A 5 58.670 6.689 0.591 1.00 0.00 N ATOM 81 CA ARG A 5 58.160 6.404 1.931 1.00 0.00 C ATOM 82 C ARG A 5 56.664 6.098 1.883 1.00 0.00 C ATOM 83 O ARG A 5 56.070 6.021 0.808 1.00 0.00 O ATOM 84 CB ARG A 5 58.415 7.603 2.856 1.00 0.00 C ATOM 85 CG ARG A 5 59.822 8.160 2.611 1.00 0.00 C ATOM 86 CD ARG A 5 60.866 7.056 2.813 1.00 0.00 C ATOM 87 NE ARG A 5 62.217 7.672 2.944 1.00 0.00 N ATOM 88 CZ ARG A 5 62.734 8.329 1.942 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.239 9.485 1.594 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.747 7.829 1.289 1.00 0.00 N ATOM 0 H ARG A 5 59.531 6.198 0.351 1.00 0.00 H new ATOM 0 HA ARG A 5 58.683 5.531 2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 5 57.671 8.378 2.675 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.311 7.299 3.897 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.893 8.558 1.599 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.019 8.987 3.293 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.630 6.476 3.705 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.849 6.365 1.970 1.00 0.00 H new ATOM 0 HE ARG A 5 62.737 7.580 3.817 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.448 9.876 2.105 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.644 9.998 0.811 1.00 0.00 H new ATOM 0 HH21 ARG A 5 64.134 6.926 1.562 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.152 8.342 0.506 1.00 0.00 H new ATOM 104 N LYS A 6 56.061 5.929 3.057 1.00 0.00 N ATOM 105 CA LYS A 6 54.632 5.636 3.145 1.00 0.00 C ATOM 106 C LYS A 6 53.819 6.922 3.051 1.00 0.00 C ATOM 107 O LYS A 6 53.312 7.422 4.056 1.00 0.00 O ATOM 108 CB LYS A 6 54.328 4.929 4.466 1.00 0.00 C ATOM 109 CG LYS A 6 55.329 3.790 4.671 1.00 0.00 C ATOM 110 CD LYS A 6 54.908 2.949 5.877 1.00 0.00 C ATOM 111 CE LYS A 6 55.895 1.794 6.060 1.00 0.00 C ATOM 112 NZ LYS A 6 55.589 1.075 7.329 1.00 0.00 N ATOM 0 H LYS A 6 56.537 5.989 3.957 1.00 0.00 H new ATOM 0 HA LYS A 6 54.357 4.985 2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.390 5.636 5.293 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.311 4.538 4.457 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.374 3.167 3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.329 4.195 4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.884 3.567 6.775 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.900 2.561 5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.829 1.108 5.216 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.916 2.174 6.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.260 0.290 7.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.674 1.733 8.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.620 0.700 7.290 1.00 0.00 H new ATOM 126 N TRP A 7 53.698 7.455 1.840 1.00 0.00 N ATOM 127 CA TRP A 7 52.944 8.686 1.628 1.00 0.00 C ATOM 128 C TRP A 7 52.723 8.928 0.138 1.00 0.00 C ATOM 129 O TRP A 7 52.110 9.921 -0.254 1.00 0.00 O ATOM 130 CB TRP A 7 53.696 9.872 2.236 1.00 0.00 C ATOM 131 CG TRP A 7 52.822 11.086 2.215 1.00 0.00 C ATOM 132 CD1 TRP A 7 51.650 11.210 2.882 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.027 12.342 1.506 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.120 12.464 2.631 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.927 13.202 1.789 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.052 12.821 0.650 1.00 0.00 C ATOM 137 CZ2 TRP A 7 51.846 14.495 1.242 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.973 14.122 0.097 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.872 14.956 0.392 1.00 0.00 C ATOM 0 H TRP A 7 54.109 7.058 0.995 1.00 0.00 H new ATOM 0 HA TRP A 7 51.974 8.585 2.116 1.00 0.00 H new ATOM 0 HB2 TRP A 7 53.991 9.642 3.260 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.611 10.061 1.675 1.00 0.00 H new ATOM 0 HD1 TRP A 7 51.201 10.453 3.508 1.00 0.00 H new ATOM 0 HE1 TRP A 7 50.240 12.802 3.021 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.897 12.190 0.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 51.004 15.131 1.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 54.758 14.478 -0.553 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.816 15.947 -0.034 1.00 0.00 H new ATOM 150 N LEU A 8 53.225 8.014 -0.687 1.00 0.00 N ATOM 151 CA LEU A 8 53.077 8.137 -2.135 1.00 0.00 C ATOM 152 C LEU A 8 51.610 8.397 -2.489 1.00 0.00 C ATOM 153 O LEU A 8 51.260 9.463 -2.995 1.00 0.00 O ATOM 154 CB LEU A 8 53.590 6.857 -2.865 1.00 0.00 C ATOM 155 CG LEU A 8 54.529 6.032 -1.947 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.700 5.108 -1.033 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.469 5.171 -2.804 1.00 0.00 C ATOM 0 H LEU A 8 53.735 7.185 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 8 53.682 8.979 -2.470 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.742 6.243 -3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.121 7.140 -3.774 1.00 0.00 H new ATOM 0 HG LEU A 8 55.112 6.721 -1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.370 4.534 -0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.034 5.710 -0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.109 4.426 -1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 8 56.127 4.593 -2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.880 4.492 -3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 8 56.069 5.816 -3.446 1.00 0.00 H new ATOM 169 N ARG A 9 50.763 7.411 -2.212 1.00 0.00 N ATOM 170 CA ARG A 9 49.339 7.535 -2.497 1.00 0.00 C ATOM 171 C ARG A 9 48.571 6.383 -1.854 1.00 0.00 C ATOM 172 O ARG A 9 47.458 6.058 -2.268 1.00 0.00 O ATOM 173 CB ARG A 9 49.108 7.549 -4.023 1.00 0.00 C ATOM 174 CG ARG A 9 47.747 8.205 -4.368 1.00 0.00 C ATOM 175 CD ARG A 9 47.901 9.727 -4.501 1.00 0.00 C ATOM 176 NE ARG A 9 48.787 10.036 -5.659 1.00 0.00 N ATOM 177 CZ ARG A 9 48.347 9.880 -6.878 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.087 10.088 -7.150 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.167 9.517 -7.826 1.00 0.00 N ATOM 0 H ARG A 9 51.036 6.522 -1.793 1.00 0.00 H new ATOM 0 HA ARG A 9 48.973 8.472 -2.077 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.914 8.095 -4.512 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.134 6.530 -4.409 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.362 7.790 -5.300 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.018 7.974 -3.591 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.925 10.191 -4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.322 10.142 -3.586 1.00 0.00 H new ATOM 0 HE ARG A 9 49.738 10.370 -5.499 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.446 10.373 -6.410 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.744 9.966 -8.103 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.152 9.355 -7.614 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.823 9.395 -8.779 1.00 0.00 H new ATOM 193 N ARG A 10 49.167 5.778 -0.829 1.00 0.00 N ATOM 194 CA ARG A 10 48.517 4.674 -0.127 1.00 0.00 C ATOM 195 C ARG A 10 47.079 5.067 0.226 1.00 0.00 C ATOM 196 O ARG A 10 46.154 4.840 -0.555 1.00 0.00 O ATOM 197 CB ARG A 10 49.310 4.318 1.152 1.00 0.00 C ATOM 198 CG ARG A 10 49.984 5.583 1.729 1.00 0.00 C ATOM 199 CD ARG A 10 50.293 5.384 3.219 1.00 0.00 C ATOM 200 NE ARG A 10 50.863 6.641 3.781 1.00 0.00 N ATOM 201 CZ ARG A 10 50.942 6.803 5.073 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.867 8.001 5.586 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.098 5.768 5.853 1.00 0.00 N ATOM 0 H ARG A 10 50.088 6.029 -0.469 1.00 0.00 H new ATOM 0 HA ARG A 10 48.496 3.797 -0.774 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.641 3.882 1.894 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.065 3.566 0.923 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.904 5.795 1.184 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.330 6.445 1.597 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.385 5.112 3.756 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.998 4.563 3.349 1.00 0.00 H new ATOM 0 HE ARG A 10 51.192 7.376 3.155 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.747 8.810 4.977 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.929 8.128 6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.158 4.832 5.452 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.160 5.895 6.863 1.00 0.00 H new ATOM 217 N ILE A 11 46.903 5.674 1.395 1.00 0.00 N ATOM 218 CA ILE A 11 45.581 6.113 1.830 1.00 0.00 C ATOM 219 C ILE A 11 45.217 7.409 1.115 1.00 0.00 C ATOM 220 O ILE A 11 44.042 7.755 0.996 1.00 0.00 O ATOM 221 CB ILE A 11 45.552 6.346 3.359 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.177 6.876 3.812 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.626 7.368 3.737 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.052 5.923 3.373 1.00 0.00 C ATOM 0 H ILE A 11 47.654 5.873 2.055 1.00 0.00 H new ATOM 0 HA ILE A 11 44.859 5.334 1.584 1.00 0.00 H new ATOM 0 HB ILE A 11 45.741 5.394 3.854 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.164 6.986 4.896 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.007 7.866 3.389 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.607 7.534 4.814 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.606 6.991 3.445 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.431 8.308 3.222 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.091 6.318 3.704 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.053 5.834 2.287 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.213 4.941 3.817 1.00 0.00 H new ATOM 236 N GLY A 12 46.236 8.115 0.627 1.00 0.00 N ATOM 237 CA GLY A 12 46.010 9.357 -0.087 1.00 0.00 C ATOM 238 C GLY A 12 45.086 9.139 -1.262 1.00 0.00 C ATOM 239 O GLY A 12 44.252 9.984 -1.581 1.00 0.00 O ATOM 0 H GLY A 12 47.216 7.846 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.579 10.097 0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.961 9.759 -0.436 1.00 0.00 H new ATOM 243 N LYS A 13 45.222 7.981 -1.893 1.00 0.00 N ATOM 244 CA LYS A 13 44.375 7.633 -3.027 1.00 0.00 C ATOM 245 C LYS A 13 42.905 7.873 -2.672 1.00 0.00 C ATOM 246 O LYS A 13 42.039 7.902 -3.547 1.00 0.00 O ATOM 247 CB LYS A 13 44.597 6.158 -3.385 1.00 0.00 C ATOM 248 CG LYS A 13 43.577 5.698 -4.435 1.00 0.00 C ATOM 249 CD LYS A 13 43.988 4.327 -4.995 1.00 0.00 C ATOM 250 CE LYS A 13 44.207 3.325 -3.849 1.00 0.00 C ATOM 251 NZ LYS A 13 45.572 3.514 -3.282 1.00 0.00 N ATOM 0 H LYS A 13 45.907 7.269 -1.641 1.00 0.00 H new ATOM 0 HA LYS A 13 44.633 8.257 -3.883 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.608 6.019 -3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.508 5.543 -2.489 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.585 5.636 -3.988 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.518 6.428 -5.242 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.216 3.956 -5.669 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.902 4.425 -5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.455 3.472 -3.074 1.00 0.00 H new ATOM 0 HE3 LYS A 13 44.091 2.305 -4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 46.036 2.589 -3.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 46.133 4.113 -3.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.501 3.972 -2.351 1.00 0.00 H new ATOM 265 N GLY A 14 42.638 8.038 -1.373 1.00 0.00 N ATOM 266 CA GLY A 14 41.284 8.270 -0.882 1.00 0.00 C ATOM 267 C GLY A 14 41.047 9.720 -0.500 1.00 0.00 C ATOM 268 O GLY A 14 40.014 10.295 -0.842 1.00 0.00 O ATOM 0 H GLY A 14 43.349 8.014 -0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.567 7.978 -1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.101 7.634 -0.016 1.00 0.00 H new ATOM 272 N VAL A 15 42.004 10.320 0.220 1.00 0.00 N ATOM 273 CA VAL A 15 41.873 11.722 0.651 1.00 0.00 C ATOM 274 C VAL A 15 42.709 12.645 -0.233 1.00 0.00 C ATOM 275 O VAL A 15 42.278 13.746 -0.574 1.00 0.00 O ATOM 276 CB VAL A 15 42.319 11.899 2.119 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.314 11.205 3.041 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.703 11.280 2.327 1.00 0.00 C ATOM 0 H VAL A 15 42.868 9.865 0.514 1.00 0.00 H new ATOM 0 HA VAL A 15 40.820 11.987 0.561 1.00 0.00 H new ATOM 0 HB VAL A 15 42.364 12.963 2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.626 11.328 4.078 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.328 11.649 2.904 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.271 10.143 2.799 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.008 11.411 3.365 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.665 10.217 2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.423 11.771 1.673 1.00 0.00 H new ATOM 288 N LYS A 16 43.900 12.193 -0.604 1.00 0.00 N ATOM 289 CA LYS A 16 44.780 12.991 -1.451 1.00 0.00 C ATOM 290 C LYS A 16 44.195 13.121 -2.856 1.00 0.00 C ATOM 291 O LYS A 16 44.358 14.148 -3.514 1.00 0.00 O ATOM 292 CB LYS A 16 46.167 12.337 -1.527 1.00 0.00 C ATOM 293 CG LYS A 16 47.194 13.304 -2.163 1.00 0.00 C ATOM 294 CD LYS A 16 47.789 14.242 -1.101 1.00 0.00 C ATOM 295 CE LYS A 16 48.908 15.078 -1.727 1.00 0.00 C ATOM 296 NZ LYS A 16 49.622 15.833 -0.660 1.00 0.00 N ATOM 0 H LYS A 16 44.278 11.285 -0.335 1.00 0.00 H new ATOM 0 HA LYS A 16 44.873 13.986 -1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.497 12.055 -0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.111 11.421 -2.115 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.992 12.733 -2.639 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.712 13.891 -2.945 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.013 14.895 -0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.179 13.661 -0.265 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.606 14.431 -2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.493 15.769 -2.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.147 16.623 -1.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.932 16.204 0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.286 15.199 -0.172 1.00 0.00 H new ATOM 310 N ILE A 17 43.515 12.070 -3.309 1.00 0.00 N ATOM 311 CA ILE A 17 42.910 12.074 -4.639 1.00 0.00 C ATOM 312 C ILE A 17 42.125 13.378 -4.869 1.00 0.00 C ATOM 313 O ILE A 17 42.510 14.194 -5.707 1.00 0.00 O ATOM 314 CB ILE A 17 42.005 10.827 -4.816 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.448 10.778 -6.244 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.854 10.831 -3.788 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.517 9.572 -6.393 1.00 0.00 C ATOM 0 H ILE A 17 43.370 11.211 -2.779 1.00 0.00 H new ATOM 0 HA ILE A 17 43.699 12.027 -5.390 1.00 0.00 H new ATOM 0 HB ILE A 17 42.609 9.936 -4.643 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.906 11.698 -6.465 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.266 10.709 -6.962 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.234 9.946 -3.933 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.267 10.823 -2.779 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.247 11.726 -3.925 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.123 9.540 -7.409 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.072 8.656 -6.190 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.692 9.660 -5.686 1.00 0.00 H new ATOM 329 N ILE A 18 41.057 13.590 -4.099 1.00 0.00 N ATOM 330 CA ILE A 18 40.260 14.819 -4.200 1.00 0.00 C ATOM 331 C ILE A 18 39.501 15.047 -2.897 1.00 0.00 C ATOM 332 O ILE A 18 38.355 15.495 -2.904 1.00 0.00 O ATOM 333 CB ILE A 18 39.233 14.794 -5.368 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.369 13.509 -5.305 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.967 14.879 -6.716 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.038 13.725 -6.038 1.00 0.00 C ATOM 0 H ILE A 18 40.722 12.929 -3.398 1.00 0.00 H new ATOM 0 HA ILE A 18 40.966 15.626 -4.398 1.00 0.00 H new ATOM 0 HB ILE A 18 38.573 15.656 -5.271 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.909 12.677 -5.756 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.180 13.240 -4.266 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.240 14.861 -7.528 1.00 0.00 H new ATOM 0 HG22 ILE A 18 40.538 15.806 -6.761 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.644 14.030 -6.816 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.442 12.814 -5.985 1.00 0.00 H new ATOM 0 HD12 ILE A 18 36.493 14.543 -5.568 1.00 0.00 H new ATOM 0 HD13 ILE A 18 37.233 13.971 -7.082 1.00 0.00 H new ATOM 348 N GLY A 19 40.150 14.733 -1.780 1.00 0.00 N ATOM 349 CA GLY A 19 39.533 14.905 -0.478 1.00 0.00 C ATOM 350 C GLY A 19 39.459 16.364 -0.073 1.00 0.00 C ATOM 351 O GLY A 19 39.357 16.686 1.110 1.00 0.00 O ATOM 0 H GLY A 19 41.099 14.360 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.529 14.482 -0.494 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.101 14.350 0.269 1.00 0.00 H new ATOM 355 N GLY A 20 39.512 17.250 -1.064 1.00 0.00 N ATOM 356 CA GLY A 20 39.450 18.679 -0.805 1.00 0.00 C ATOM 357 C GLY A 20 40.787 19.231 -0.352 1.00 0.00 C ATOM 358 O GLY A 20 41.006 20.442 -0.363 1.00 0.00 O ATOM 0 H GLY A 20 39.597 17.001 -2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 20 39.131 19.198 -1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 20 38.698 18.877 -0.041 1.00 0.00 H new ATOM 362 N ALA A 21 41.687 18.337 0.047 1.00 0.00 N ATOM 363 CA ALA A 21 43.008 18.750 0.502 1.00 0.00 C ATOM 364 C ALA A 21 43.815 19.325 -0.658 1.00 0.00 C ATOM 365 O ALA A 21 44.159 20.507 -0.662 1.00 0.00 O ATOM 366 CB ALA A 21 43.741 17.561 1.105 1.00 0.00 C ATOM 0 H ALA A 21 41.527 17.330 0.064 1.00 0.00 H new ATOM 0 HA ALA A 21 42.891 19.523 1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 21 44.728 17.876 1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 21 43.173 17.175 1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 21 43.848 16.780 0.353 1.00 0.00 H new ATOM 372 N ALA A 22 44.111 18.481 -1.639 1.00 0.00 N ATOM 373 CA ALA A 22 44.875 18.916 -2.802 1.00 0.00 C ATOM 374 C ALA A 22 44.023 19.811 -3.696 1.00 0.00 C ATOM 375 O ALA A 22 44.521 20.765 -4.292 1.00 0.00 O ATOM 376 CB ALA A 22 45.354 17.705 -3.588 1.00 0.00 C ATOM 0 H ALA A 22 43.836 17.499 -1.653 1.00 0.00 H new ATOM 0 HA ALA A 22 45.738 19.487 -2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 22 45.924 18.037 -4.456 1.00 0.00 H new ATOM 0 HB2 ALA A 22 45.987 17.086 -2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 22 44.494 17.123 -3.920 1.00 0.00 H new ATOM 382 N LEU A 23 42.734 19.495 -3.783 1.00 0.00 N ATOM 383 CA LEU A 23 41.813 20.276 -4.605 1.00 0.00 C ATOM 384 C LEU A 23 41.445 21.576 -3.896 1.00 0.00 C ATOM 385 O LEU A 23 40.304 21.763 -3.472 1.00 0.00 O ATOM 386 CB LEU A 23 40.546 19.455 -4.880 1.00 0.00 C ATOM 387 CG LEU A 23 39.656 20.155 -5.930 1.00 0.00 C ATOM 388 CD1 LEU A 23 40.283 20.058 -7.340 1.00 0.00 C ATOM 389 CD2 LEU A 23 38.276 19.483 -5.937 1.00 0.00 C ATOM 0 H LEU A 23 42.304 18.708 -3.297 1.00 0.00 H new ATOM 0 HA LEU A 23 42.299 20.518 -5.550 1.00 0.00 H new ATOM 0 HB2 LEU A 23 40.821 18.461 -5.234 1.00 0.00 H new ATOM 0 HB3 LEU A 23 39.987 19.320 -3.954 1.00 0.00 H new ATOM 0 HG LEU A 23 39.564 21.209 -5.669 1.00 0.00 H new ATOM 0 HD11 LEU A 23 39.637 20.559 -8.061 1.00 0.00 H new ATOM 0 HD12 LEU A 23 41.262 20.537 -7.337 1.00 0.00 H new ATOM 0 HD13 LEU A 23 40.393 19.010 -7.618 1.00 0.00 H new ATOM 0 HD21 LEU A 23 37.638 19.969 -6.675 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.386 18.429 -6.191 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.822 19.573 -4.950 1.00 0.00 H new ATOM 401 N ASP A 24 42.419 22.472 -3.771 1.00 0.00 N ATOM 402 CA ASP A 24 42.188 23.751 -3.111 1.00 0.00 C ATOM 403 C ASP A 24 43.348 24.704 -3.377 1.00 0.00 C ATOM 404 O ASP A 24 43.256 25.901 -3.107 1.00 0.00 O ATOM 405 CB ASP A 24 42.031 23.542 -1.604 1.00 0.00 C ATOM 406 CG ASP A 24 41.774 24.887 -0.925 1.00 0.00 C ATOM 407 OD1 ASP A 24 42.734 25.603 -0.690 1.00 0.00 O ATOM 408 OD2 ASP A 24 40.622 25.180 -0.649 1.00 0.00 O ATOM 0 H ASP A 24 43.369 22.337 -4.116 1.00 0.00 H new ATOM 0 HA ASP A 24 41.273 24.187 -3.512 1.00 0.00 H new ATOM 0 HB2 ASP A 24 41.205 22.859 -1.405 1.00 0.00 H new ATOM 0 HB3 ASP A 24 42.930 23.082 -1.195 1.00 0.00 H new ATOM 413 N HIS A 25 44.440 24.163 -3.908 1.00 0.00 N ATOM 414 CA HIS A 25 45.615 24.974 -4.210 1.00 0.00 C ATOM 415 C HIS A 25 45.243 26.140 -5.119 1.00 0.00 C ATOM 416 O HIS A 25 44.452 25.987 -6.050 1.00 0.00 O ATOM 417 CB HIS A 25 46.682 24.113 -4.890 1.00 0.00 C ATOM 418 CG HIS A 25 46.143 23.586 -6.192 1.00 0.00 C ATOM 419 ND1 HIS A 25 44.799 23.301 -6.375 1.00 0.00 N ATOM 420 CD2 HIS A 25 46.755 23.287 -7.384 1.00 0.00 C ATOM 421 CE1 HIS A 25 44.647 22.854 -7.635 1.00 0.00 C ATOM 422 NE2 HIS A 25 45.808 22.825 -8.294 1.00 0.00 N ATOM 0 H HIS A 25 44.536 23.174 -4.137 1.00 0.00 H new ATOM 0 HA HIS A 25 46.010 25.371 -3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 25 47.582 24.702 -5.068 1.00 0.00 H new ATOM 0 HB3 HIS A 25 46.966 23.286 -4.240 1.00 0.00 H new ATOM 0 HD2 HIS A 25 47.811 23.394 -7.585 1.00 0.00 H new ATOM 0 HE1 HIS A 25 43.701 22.555 -8.062 1.00 0.00 H new ATOM 0 HE2 HIS A 25 45.967 22.528 -9.257 1.00 0.00 H new ATOM 430 N LEU A 26 45.819 27.307 -4.844 1.00 0.00 N ATOM 431 CA LEU A 26 45.541 28.494 -5.647 1.00 0.00 C ATOM 432 C LEU A 26 46.231 28.382 -7.005 1.00 0.00 C ATOM 433 O LEU A 26 46.835 27.357 -7.323 1.00 0.00 O ATOM 434 CB LEU A 26 46.036 29.753 -4.909 1.00 0.00 C ATOM 435 CG LEU A 26 45.078 30.149 -3.761 1.00 0.00 C ATOM 436 CD1 LEU A 26 43.791 30.800 -4.308 1.00 0.00 C ATOM 437 CD2 LEU A 26 44.722 28.916 -2.916 1.00 0.00 C ATOM 0 H LEU A 26 46.476 27.456 -4.078 1.00 0.00 H new ATOM 0 HA LEU A 26 44.465 28.572 -5.803 1.00 0.00 H new ATOM 0 HB2 LEU A 26 47.033 29.572 -4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 26 46.122 30.580 -5.614 1.00 0.00 H new ATOM 0 HG LEU A 26 45.590 30.879 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 26 43.137 31.067 -3.478 1.00 0.00 H new ATOM 0 HD12 LEU A 26 44.048 31.697 -4.871 1.00 0.00 H new ATOM 0 HD13 LEU A 26 43.277 30.096 -4.962 1.00 0.00 H new ATOM 0 HD21 LEU A 26 44.047 29.209 -2.112 1.00 0.00 H new ATOM 0 HD22 LEU A 26 44.235 28.172 -3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 26 45.631 28.492 -2.490 1.00 0.00 H new TER 449 LEU A 26