USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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+ -156:sc= -0.395 (180deg=-0.87) USER MOD Single : A 4 LYS NZ :NH3+ -134:sc= -3.13! (180deg=-5.88!) USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= -0.0562 (180deg=-0.461) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -0.904 (180deg=-1.54) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.098 0.692 1.579 1.00 0.00 N ATOM 2 CA GLY A 1 55.093 0.458 0.549 1.00 0.00 C ATOM 3 C GLY A 1 56.254 1.428 0.650 1.00 0.00 C ATOM 4 O GLY A 1 57.293 1.230 0.021 1.00 0.00 O ATOM 0 H1 GLY A 1 53.559 -0.182 1.746 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.571 0.981 2.459 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.450 1.445 1.271 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.466 -0.563 0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.628 0.550 -0.432 1.00 0.00 H new ATOM 10 N ARG A 2 56.071 2.478 1.447 1.00 0.00 N ATOM 11 CA ARG A 2 57.112 3.486 1.632 1.00 0.00 C ATOM 12 C ARG A 2 57.544 4.073 0.290 1.00 0.00 C ATOM 13 O ARG A 2 57.106 5.159 -0.090 1.00 0.00 O ATOM 14 CB ARG A 2 58.323 2.872 2.341 1.00 0.00 C ATOM 15 CG ARG A 2 57.908 2.395 3.735 1.00 0.00 C ATOM 16 CD ARG A 2 59.138 1.877 4.483 1.00 0.00 C ATOM 17 NE ARG A 2 59.749 0.754 3.717 1.00 0.00 N ATOM 18 CZ ARG A 2 59.033 -0.294 3.413 1.00 0.00 C ATOM 19 NH1 ARG A 2 58.067 -0.676 4.201 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.284 -0.960 2.320 1.00 0.00 N ATOM 0 H ARG A 2 55.215 2.653 1.973 1.00 0.00 H new ATOM 0 HA ARG A 2 56.703 4.287 2.247 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.713 2.036 1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.124 3.607 2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.450 3.214 4.290 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.160 1.607 3.654 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.863 2.680 4.612 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.855 1.540 5.480 1.00 0.00 H new ATOM 0 HE ARG A 2 60.727 0.804 3.430 1.00 0.00 H new ATOM 0 HH11 ARG A 2 57.870 -0.156 5.056 1.00 0.00 H new ATOM 0 HH12 ARG A 2 57.508 -1.495 3.962 1.00 0.00 H new ATOM 0 HH21 ARG A 2 60.040 -0.662 1.703 1.00 0.00 H new ATOM 0 HH22 ARG A 2 58.725 -1.779 2.082 1.00 0.00 H new ATOM 34 N ARG A 3 58.407 3.350 -0.419 1.00 0.00 N ATOM 35 CA ARG A 3 58.893 3.806 -1.718 1.00 0.00 C ATOM 36 C ARG A 3 59.550 5.181 -1.596 1.00 0.00 C ATOM 37 O ARG A 3 60.774 5.285 -1.525 1.00 0.00 O ATOM 38 CB ARG A 3 57.739 3.866 -2.722 1.00 0.00 C ATOM 39 CG ARG A 3 58.279 4.244 -4.102 1.00 0.00 C ATOM 40 CD ARG A 3 57.160 4.126 -5.138 1.00 0.00 C ATOM 41 NE ARG A 3 55.978 4.910 -4.683 1.00 0.00 N ATOM 42 CZ ARG A 3 54.894 4.936 -5.407 1.00 0.00 C ATOM 43 NH1 ARG A 3 54.829 5.706 -6.460 1.00 0.00 N ATOM 44 NH2 ARG A 3 53.873 4.190 -5.082 1.00 0.00 N ATOM 0 H ARG A 3 58.782 2.451 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 3 59.639 3.095 -2.074 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.234 2.901 -2.770 1.00 0.00 H new ATOM 0 HB3 ARG A 3 56.999 4.597 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.668 5.262 -4.086 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.109 3.590 -4.371 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.504 4.494 -6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.885 3.080 -5.275 1.00 0.00 H new ATOM 0 HE ARG A 3 56.017 5.427 -3.804 1.00 0.00 H new ATOM 0 HH11 ARG A 3 55.627 6.288 -6.717 1.00 0.00 H new ATOM 0 HH12 ARG A 3 53.981 5.726 -7.026 1.00 0.00 H new ATOM 0 HH21 ARG A 3 53.923 3.586 -4.261 1.00 0.00 H new ATOM 0 HH22 ARG A 3 53.025 4.211 -5.649 1.00 0.00 H new ATOM 58 N LYS A 4 58.728 6.234 -1.567 1.00 0.00 N ATOM 59 CA LYS A 4 59.231 7.609 -1.450 1.00 0.00 C ATOM 60 C LYS A 4 58.857 8.191 -0.090 1.00 0.00 C ATOM 61 O LYS A 4 58.266 9.268 -0.006 1.00 0.00 O ATOM 62 CB LYS A 4 58.630 8.476 -2.563 1.00 0.00 C ATOM 63 CG LYS A 4 57.113 8.257 -2.626 1.00 0.00 C ATOM 64 CD LYS A 4 56.460 9.366 -3.464 1.00 0.00 C ATOM 65 CE LYS A 4 57.110 9.434 -4.853 1.00 0.00 C ATOM 66 NZ LYS A 4 58.402 10.171 -4.761 1.00 0.00 N ATOM 0 H LYS A 4 57.712 6.162 -1.623 1.00 0.00 H new ATOM 0 HA LYS A 4 60.317 7.597 -1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.848 9.527 -2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 4 59.084 8.222 -3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 4 56.895 7.283 -3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.695 8.255 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.391 9.175 -3.564 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.567 10.325 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.279 8.428 -5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.443 9.935 -5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.463 10.862 -5.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.454 10.668 -3.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.192 9.498 -4.834 1.00 0.00 H new ATOM 80 N ARG A 5 59.205 7.471 0.973 1.00 0.00 N ATOM 81 CA ARG A 5 58.898 7.925 2.325 1.00 0.00 C ATOM 82 C ARG A 5 57.417 8.280 2.437 1.00 0.00 C ATOM 83 O ARG A 5 57.050 9.455 2.466 1.00 0.00 O ATOM 84 CB ARG A 5 59.757 9.150 2.678 1.00 0.00 C ATOM 85 CG ARG A 5 61.196 8.714 2.993 1.00 0.00 C ATOM 86 CD ARG A 5 61.794 7.958 1.799 1.00 0.00 C ATOM 87 NE ARG A 5 63.280 7.946 1.921 1.00 0.00 N ATOM 88 CZ ARG A 5 63.995 7.217 1.109 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.629 7.075 -0.136 1.00 0.00 N ATOM 90 NH2 ARG A 5 65.077 6.628 1.541 1.00 0.00 N ATOM 0 H ARG A 5 59.696 6.578 0.925 1.00 0.00 H new ATOM 0 HA ARG A 5 59.123 7.120 3.024 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.756 9.856 1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.330 9.668 3.537 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.806 9.587 3.222 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.205 8.077 3.878 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.411 6.938 1.771 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.498 8.436 0.865 1.00 0.00 H new ATOM 0 HE ARG A 5 63.737 8.508 2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.783 7.534 -0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.189 6.505 -0.770 1.00 0.00 H new ATOM 0 HH21 ARG A 5 65.364 6.738 2.514 1.00 0.00 H new ATOM 0 HH22 ARG A 5 65.636 6.058 0.906 1.00 0.00 H new ATOM 104 N LYS A 6 56.572 7.256 2.495 1.00 0.00 N ATOM 105 CA LYS A 6 55.134 7.473 2.600 1.00 0.00 C ATOM 106 C LYS A 6 54.648 8.378 1.471 1.00 0.00 C ATOM 107 O LYS A 6 55.363 8.606 0.496 1.00 0.00 O ATOM 108 CB LYS A 6 54.797 8.111 3.949 1.00 0.00 C ATOM 109 CG LYS A 6 55.460 7.310 5.071 1.00 0.00 C ATOM 110 CD LYS A 6 55.099 7.929 6.424 1.00 0.00 C ATOM 111 CE LYS A 6 55.813 7.168 7.542 1.00 0.00 C ATOM 112 NZ LYS A 6 55.331 5.758 7.569 1.00 0.00 N ATOM 0 H LYS A 6 56.855 6.276 2.471 1.00 0.00 H new ATOM 0 HA LYS A 6 54.633 6.508 2.521 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.143 9.144 3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.717 8.134 4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.130 6.272 5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.542 7.305 4.938 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.388 8.980 6.443 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.020 7.892 6.576 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.891 7.192 7.382 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.622 7.647 8.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.552 5.333 8.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.302 5.740 7.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.802 5.216 6.816 1.00 0.00 H new ATOM 126 N TRP A 7 53.431 8.889 1.611 1.00 0.00 N ATOM 127 CA TRP A 7 52.861 9.767 0.597 1.00 0.00 C ATOM 128 C TRP A 7 52.746 9.042 -0.743 1.00 0.00 C ATOM 129 O TRP A 7 52.466 9.659 -1.770 1.00 0.00 O ATOM 130 CB TRP A 7 53.733 11.020 0.437 1.00 0.00 C ATOM 131 CG TRP A 7 54.166 11.508 1.783 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.404 11.493 2.903 1.00 0.00 C ATOM 133 CD2 TRP A 7 55.448 12.084 2.168 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.135 12.023 3.953 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.401 12.403 3.555 1.00 0.00 C ATOM 136 CE3 TRP A 7 56.643 12.361 1.456 1.00 0.00 C ATOM 137 CZ2 TRP A 7 56.501 12.978 4.216 1.00 0.00 C ATOM 138 CZ3 TRP A 7 57.753 12.941 2.117 1.00 0.00 C ATOM 139 CH2 TRP A 7 57.681 13.247 3.495 1.00 0.00 C ATOM 0 H TRP A 7 52.823 8.712 2.411 1.00 0.00 H new ATOM 0 HA TRP A 7 51.862 10.061 0.920 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.605 10.792 -0.176 1.00 0.00 H new ATOM 0 HB3 TRP A 7 53.175 11.800 -0.081 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.390 11.127 2.967 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.781 12.121 4.905 1.00 0.00 H new ATOM 0 HE3 TRP A 7 56.707 12.128 0.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 56.442 13.212 5.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 58.658 13.150 1.566 1.00 0.00 H new ATOM 0 HH2 TRP A 7 58.531 13.687 3.995 1.00 0.00 H new ATOM 150 N LEU A 8 52.969 7.729 -0.725 1.00 0.00 N ATOM 151 CA LEU A 8 52.891 6.933 -1.948 1.00 0.00 C ATOM 152 C LEU A 8 51.441 6.738 -2.390 1.00 0.00 C ATOM 153 O LEU A 8 51.138 5.818 -3.147 1.00 0.00 O ATOM 154 CB LEU A 8 53.574 5.569 -1.736 1.00 0.00 C ATOM 155 CG LEU A 8 52.975 4.818 -0.504 1.00 0.00 C ATOM 156 CD1 LEU A 8 51.832 3.875 -0.929 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.071 3.983 0.179 1.00 0.00 C ATOM 0 H LEU A 8 53.203 7.198 0.114 1.00 0.00 H new ATOM 0 HA LEU A 8 53.412 7.473 -2.738 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.455 4.957 -2.630 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.644 5.715 -1.590 1.00 0.00 H new ATOM 0 HG LEU A 8 52.581 5.566 0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 8 51.435 3.366 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.039 4.454 -1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.213 3.137 -1.635 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.649 3.461 1.038 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.468 3.255 -0.529 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.874 4.640 0.513 1.00 0.00 H new ATOM 169 N ARG A 9 50.555 7.614 -1.915 1.00 0.00 N ATOM 170 CA ARG A 9 49.139 7.544 -2.266 1.00 0.00 C ATOM 171 C ARG A 9 48.531 6.223 -1.813 1.00 0.00 C ATOM 172 O ARG A 9 47.758 5.603 -2.543 1.00 0.00 O ATOM 173 CB ARG A 9 48.940 7.710 -3.783 1.00 0.00 C ATOM 174 CG ARG A 9 49.618 9.002 -4.287 1.00 0.00 C ATOM 175 CD ARG A 9 48.726 10.223 -4.021 1.00 0.00 C ATOM 176 NE ARG A 9 47.395 10.024 -4.664 1.00 0.00 N ATOM 177 CZ ARG A 9 47.295 10.007 -5.965 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.162 8.870 -6.593 1.00 0.00 N ATOM 179 NH2 ARG A 9 47.328 11.125 -6.638 1.00 0.00 N ATOM 0 H ARG A 9 50.795 8.380 -1.286 1.00 0.00 H new ATOM 0 HA ARG A 9 48.633 8.361 -1.752 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.356 6.848 -4.305 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.875 7.739 -4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.579 9.132 -3.789 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.821 8.919 -5.355 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.604 10.369 -2.948 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.199 11.123 -4.413 1.00 0.00 H new ATOM 0 HE ARG A 9 46.563 9.901 -4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.136 7.997 -6.067 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.084 8.855 -7.610 1.00 0.00 H new ATOM 0 HH21 ARG A 9 47.432 12.013 -6.147 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.250 11.111 -7.655 1.00 0.00 H new ATOM 193 N ARG A 10 48.868 5.806 -0.597 1.00 0.00 N ATOM 194 CA ARG A 10 48.327 4.565 -0.055 1.00 0.00 C ATOM 195 C ARG A 10 46.800 4.647 -0.048 1.00 0.00 C ATOM 196 O ARG A 10 46.137 4.139 -0.952 1.00 0.00 O ATOM 197 CB ARG A 10 48.868 4.315 1.379 1.00 0.00 C ATOM 198 CG ARG A 10 49.279 5.646 2.028 1.00 0.00 C ATOM 199 CD ARG A 10 49.449 5.456 3.539 1.00 0.00 C ATOM 200 NE ARG A 10 49.913 6.734 4.150 1.00 0.00 N ATOM 201 CZ ARG A 10 50.332 6.750 5.386 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.520 7.100 6.346 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.563 6.418 5.661 1.00 0.00 N ATOM 0 H ARG A 10 49.506 6.302 0.026 1.00 0.00 H new ATOM 0 HA ARG A 10 48.641 3.729 -0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.104 3.827 1.984 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.723 3.641 1.341 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.211 6.002 1.590 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.523 6.406 1.831 1.00 0.00 H new ATOM 0 HD2 ARG A 10 48.504 5.148 3.986 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.169 4.662 3.738 1.00 0.00 H new ATOM 0 HE ARG A 10 49.903 7.595 3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.558 7.361 6.130 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.848 7.112 7.312 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.198 6.146 4.910 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.891 6.430 6.627 1.00 0.00 H new ATOM 217 N ILE A 11 46.252 5.306 0.972 1.00 0.00 N ATOM 218 CA ILE A 11 44.803 5.474 1.096 1.00 0.00 C ATOM 219 C ILE A 11 44.400 6.840 0.550 1.00 0.00 C ATOM 220 O ILE A 11 43.229 7.083 0.259 1.00 0.00 O ATOM 221 CB ILE A 11 44.371 5.360 2.580 1.00 0.00 C ATOM 222 CG1 ILE A 11 42.863 5.636 2.747 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.155 6.371 3.420 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.037 4.714 1.834 1.00 0.00 C ATOM 0 H ILE A 11 46.790 5.733 1.726 1.00 0.00 H new ATOM 0 HA ILE A 11 44.307 4.689 0.525 1.00 0.00 H new ATOM 0 HB ILE A 11 44.579 4.344 2.914 1.00 0.00 H new ATOM 0 HG12 ILE A 11 42.573 5.482 3.786 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.650 6.678 2.508 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.851 6.291 4.464 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.222 6.164 3.336 1.00 0.00 H new ATOM 0 HG23 ILE A 11 44.951 7.379 3.059 1.00 0.00 H new ATOM 0 HD11 ILE A 11 40.976 4.925 1.968 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.314 4.889 0.794 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.235 3.674 2.092 1.00 0.00 H new ATOM 236 N GLY A 12 45.379 7.728 0.393 1.00 0.00 N ATOM 237 CA GLY A 12 45.102 9.049 -0.136 1.00 0.00 C ATOM 238 C GLY A 12 44.412 8.961 -1.477 1.00 0.00 C ATOM 239 O GLY A 12 43.545 9.768 -1.801 1.00 0.00 O ATOM 0 H GLY A 12 46.357 7.555 0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 12 44.475 9.601 0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.033 9.607 -0.238 1.00 0.00 H new ATOM 243 N LYS A 13 44.791 7.957 -2.255 1.00 0.00 N ATOM 244 CA LYS A 13 44.197 7.746 -3.566 1.00 0.00 C ATOM 245 C LYS A 13 42.674 7.760 -3.467 1.00 0.00 C ATOM 246 O LYS A 13 41.973 7.903 -4.468 1.00 0.00 O ATOM 247 CB LYS A 13 44.653 6.395 -4.112 1.00 0.00 C ATOM 248 CG LYS A 13 44.095 6.189 -5.521 1.00 0.00 C ATOM 249 CD LYS A 13 44.779 4.981 -6.174 1.00 0.00 C ATOM 250 CE LYS A 13 44.581 3.730 -5.307 1.00 0.00 C ATOM 251 NZ LYS A 13 43.180 3.686 -4.800 1.00 0.00 N ATOM 0 H LYS A 13 45.507 7.276 -2.001 1.00 0.00 H new ATOM 0 HA LYS A 13 44.516 8.547 -4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.742 6.350 -4.132 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.313 5.594 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.018 6.030 -5.477 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.260 7.083 -6.123 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.366 4.813 -7.168 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.843 5.180 -6.301 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.795 2.834 -5.890 1.00 0.00 H new ATOM 0 HE3 LYS A 13 45.280 3.741 -4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.917 2.702 -4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.107 4.254 -3.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 42.538 4.072 -5.521 1.00 0.00 H new ATOM 265 N GLY A 14 42.170 7.603 -2.242 1.00 0.00 N ATOM 266 CA GLY A 14 40.734 7.587 -1.993 1.00 0.00 C ATOM 267 C GLY A 14 40.235 8.892 -1.404 1.00 0.00 C ATOM 268 O GLY A 14 39.159 9.368 -1.766 1.00 0.00 O ATOM 0 H GLY A 14 42.741 7.485 -1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.208 7.389 -2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.495 6.770 -1.313 1.00 0.00 H new ATOM 272 N VAL A 15 41.014 9.473 -0.482 1.00 0.00 N ATOM 273 CA VAL A 15 40.626 10.736 0.168 1.00 0.00 C ATOM 274 C VAL A 15 41.494 11.898 -0.317 1.00 0.00 C ATOM 275 O VAL A 15 40.994 12.999 -0.548 1.00 0.00 O ATOM 276 CB VAL A 15 40.755 10.630 1.703 1.00 0.00 C ATOM 277 CG1 VAL A 15 39.690 9.666 2.234 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.143 10.104 2.079 1.00 0.00 C ATOM 0 H VAL A 15 41.909 9.095 -0.170 1.00 0.00 H new ATOM 0 HA VAL A 15 39.586 10.925 -0.100 1.00 0.00 H new ATOM 0 HB VAL A 15 40.616 11.618 2.142 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.778 9.588 3.318 1.00 0.00 H new ATOM 0 HG12 VAL A 15 38.699 10.040 1.976 1.00 0.00 H new ATOM 0 HG13 VAL A 15 39.834 8.682 1.787 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.224 10.033 3.164 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.290 9.118 1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 15 42.905 10.786 1.702 1.00 0.00 H new ATOM 288 N LYS A 16 42.790 11.654 -0.469 1.00 0.00 N ATOM 289 CA LYS A 16 43.702 12.699 -0.924 1.00 0.00 C ATOM 290 C LYS A 16 43.439 13.054 -2.385 1.00 0.00 C ATOM 291 O LYS A 16 43.640 14.196 -2.801 1.00 0.00 O ATOM 292 CB LYS A 16 45.154 12.238 -0.761 1.00 0.00 C ATOM 293 CG LYS A 16 46.098 13.435 -0.929 1.00 0.00 C ATOM 294 CD LYS A 16 47.554 12.950 -0.973 1.00 0.00 C ATOM 295 CE LYS A 16 47.946 12.308 0.368 1.00 0.00 C ATOM 296 NZ LYS A 16 49.430 12.306 0.497 1.00 0.00 N ATOM 0 H LYS A 16 43.231 10.752 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 16 43.532 13.586 -0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.294 11.787 0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.388 11.472 -1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.857 13.973 -1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 16 45.963 14.134 -0.104 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.679 12.228 -1.780 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.217 13.788 -1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 16 47.498 12.861 1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.563 11.289 0.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.699 11.872 1.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.846 11.761 -0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.783 13.284 0.463 1.00 0.00 H new ATOM 310 N ILE A 17 42.988 12.072 -3.164 1.00 0.00 N ATOM 311 CA ILE A 17 42.704 12.295 -4.580 1.00 0.00 C ATOM 312 C ILE A 17 41.924 13.595 -4.786 1.00 0.00 C ATOM 313 O ILE A 17 41.941 14.173 -5.872 1.00 0.00 O ATOM 314 CB ILE A 17 41.890 11.120 -5.162 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.766 11.287 -6.683 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.495 11.081 -4.523 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.074 10.060 -7.289 1.00 0.00 C ATOM 0 H ILE A 17 42.812 11.121 -2.841 1.00 0.00 H new ATOM 0 HA ILE A 17 43.660 12.368 -5.099 1.00 0.00 H new ATOM 0 HB ILE A 17 42.403 10.183 -4.943 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.196 12.187 -6.913 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.754 11.413 -7.125 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.927 10.249 -4.939 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.592 10.951 -3.445 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.974 12.016 -4.730 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.990 10.186 -8.368 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.661 9.167 -7.073 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.079 9.953 -6.857 1.00 0.00 H new ATOM 329 N ILE A 18 41.246 14.052 -3.735 1.00 0.00 N ATOM 330 CA ILE A 18 40.470 15.288 -3.820 1.00 0.00 C ATOM 331 C ILE A 18 40.132 15.813 -2.426 1.00 0.00 C ATOM 332 O ILE A 18 40.183 17.017 -2.178 1.00 0.00 O ATOM 333 CB ILE A 18 39.160 15.063 -4.602 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.475 16.417 -4.838 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.225 14.136 -3.810 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.236 16.232 -5.719 1.00 0.00 C ATOM 0 H ILE A 18 41.218 13.592 -2.825 1.00 0.00 H new ATOM 0 HA ILE A 18 41.082 16.022 -4.345 1.00 0.00 H new ATOM 0 HB ILE A 18 39.386 14.595 -5.560 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.190 16.861 -3.884 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.171 17.107 -5.315 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.303 13.984 -4.371 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.715 13.176 -3.650 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.993 14.590 -2.847 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.757 17.198 -5.881 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.532 15.808 -6.679 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.536 15.558 -5.225 1.00 0.00 H new ATOM 348 N GLY A 19 39.783 14.903 -1.521 1.00 0.00 N ATOM 349 CA GLY A 19 39.437 15.290 -0.166 1.00 0.00 C ATOM 350 C GLY A 19 38.134 16.062 -0.117 1.00 0.00 C ATOM 351 O GLY A 19 38.112 17.241 0.236 1.00 0.00 O ATOM 0 H GLY A 19 39.734 13.901 -1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.355 14.399 0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.237 15.900 0.253 1.00 0.00 H new ATOM 355 N GLY A 20 37.043 15.392 -0.472 1.00 0.00 N ATOM 356 CA GLY A 20 35.737 16.023 -0.466 1.00 0.00 C ATOM 357 C GLY A 20 34.633 15.043 -0.806 1.00 0.00 C ATOM 358 O GLY A 20 33.739 14.794 0.004 1.00 0.00 O ATOM 0 H GLY A 20 37.041 14.415 -0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.548 16.456 0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 20 35.727 16.844 -1.183 1.00 0.00 H new ATOM 362 N ALA A 21 34.696 14.481 -2.010 1.00 0.00 N ATOM 363 CA ALA A 21 33.690 13.519 -2.447 1.00 0.00 C ATOM 364 C ALA A 21 33.514 12.424 -1.401 1.00 0.00 C ATOM 365 O ALA A 21 32.472 12.332 -0.753 1.00 0.00 O ATOM 366 CB ALA A 21 34.106 12.905 -3.774 1.00 0.00 C ATOM 0 H ALA A 21 35.427 14.673 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 21 32.740 14.038 -2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.351 12.187 -4.095 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.203 13.690 -4.524 1.00 0.00 H new ATOM 0 HB3 ALA A 21 35.063 12.396 -3.656 1.00 0.00 H new ATOM 372 N ALA A 22 34.542 11.598 -1.237 1.00 0.00 N ATOM 373 CA ALA A 22 34.493 10.518 -0.260 1.00 0.00 C ATOM 374 C ALA A 22 34.563 11.087 1.153 1.00 0.00 C ATOM 375 O ALA A 22 34.000 10.521 2.091 1.00 0.00 O ATOM 376 CB ALA A 22 35.648 9.556 -0.492 1.00 0.00 C ATOM 0 H ALA A 22 35.413 11.655 -1.764 1.00 0.00 H new ATOM 0 HA ALA A 22 33.553 9.978 -0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 22 35.605 8.752 0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.576 9.136 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 22 36.593 10.090 -0.389 1.00 0.00 H new ATOM 382 N LEU A 23 35.258 12.213 1.294 1.00 0.00 N ATOM 383 CA LEU A 23 35.400 12.864 2.595 1.00 0.00 C ATOM 384 C LEU A 23 34.139 13.658 2.927 1.00 0.00 C ATOM 385 O LEU A 23 34.186 14.879 3.083 1.00 0.00 O ATOM 386 CB LEU A 23 36.613 13.805 2.572 1.00 0.00 C ATOM 387 CG LEU A 23 36.953 14.298 4.001 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.796 13.254 4.754 1.00 0.00 C ATOM 389 CD2 LEU A 23 37.751 15.606 3.917 1.00 0.00 C ATOM 0 H LEU A 23 35.730 12.692 0.527 1.00 0.00 H new ATOM 0 HA LEU A 23 35.548 12.100 3.359 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.473 13.287 2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.404 14.659 1.928 1.00 0.00 H new ATOM 0 HG LEU A 23 36.018 14.457 4.538 1.00 0.00 H new ATOM 0 HD11 LEU A 23 38.022 13.622 5.755 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.238 12.321 4.828 1.00 0.00 H new ATOM 0 HD13 LEU A 23 38.726 13.078 4.213 1.00 0.00 H new ATOM 0 HD21 LEU A 23 37.990 15.952 4.923 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.674 15.434 3.364 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.157 16.363 3.405 1.00 0.00 H new ATOM 401 N ASP A 24 33.016 12.957 3.031 1.00 0.00 N ATOM 402 CA ASP A 24 31.748 13.606 3.344 1.00 0.00 C ATOM 403 C ASP A 24 30.693 12.561 3.691 1.00 0.00 C ATOM 404 O ASP A 24 29.617 12.890 4.190 1.00 0.00 O ATOM 405 CB ASP A 24 31.276 14.436 2.149 1.00 0.00 C ATOM 406 CG ASP A 24 30.062 15.274 2.556 1.00 0.00 C ATOM 407 OD1 ASP A 24 30.191 16.058 3.481 1.00 0.00 O ATOM 408 OD2 ASP A 24 29.024 15.116 1.935 1.00 0.00 O ATOM 0 H ASP A 24 32.957 11.947 2.904 1.00 0.00 H new ATOM 0 HA ASP A 24 31.894 14.262 4.202 1.00 0.00 H new ATOM 0 HB2 ASP A 24 32.080 15.086 1.804 1.00 0.00 H new ATOM 0 HB3 ASP A 24 31.016 13.781 1.318 1.00 0.00 H new ATOM 413 N HIS A 25 31.011 11.297 3.420 1.00 0.00 N ATOM 414 CA HIS A 25 30.090 10.201 3.704 1.00 0.00 C ATOM 415 C HIS A 25 30.141 9.828 5.183 1.00 0.00 C ATOM 416 O HIS A 25 29.114 9.798 5.862 1.00 0.00 O ATOM 417 CB HIS A 25 30.458 8.983 2.856 1.00 0.00 C ATOM 418 CG HIS A 25 29.446 7.893 3.076 1.00 0.00 C ATOM 419 ND1 HIS A 25 28.178 7.938 2.519 1.00 0.00 N ATOM 420 CD2 HIS A 25 29.501 6.721 3.789 1.00 0.00 C ATOM 421 CE1 HIS A 25 27.527 6.825 2.901 1.00 0.00 C ATOM 422 NE2 HIS A 25 28.288 6.048 3.676 1.00 0.00 N ATOM 0 H HIS A 25 31.897 11.008 3.005 1.00 0.00 H new ATOM 0 HA HIS A 25 29.079 10.525 3.458 1.00 0.00 H new ATOM 0 HB2 HIS A 25 30.489 9.257 1.801 1.00 0.00 H new ATOM 0 HB3 HIS A 25 31.454 8.628 3.123 1.00 0.00 H new ATOM 0 HD2 HIS A 25 30.355 6.374 4.352 1.00 0.00 H new ATOM 0 HE1 HIS A 25 26.513 6.588 2.616 1.00 0.00 H new ATOM 0 HE2 HIS A 25 28.035 5.153 4.095 1.00 0.00 H new ATOM 430 N LEU A 26 31.343 9.544 5.675 1.00 0.00 N ATOM 431 CA LEU A 26 31.518 9.172 7.076 1.00 0.00 C ATOM 432 C LEU A 26 30.551 8.048 7.447 1.00 0.00 C ATOM 433 O LEU A 26 30.954 6.894 7.598 1.00 0.00 O ATOM 434 CB LEU A 26 31.275 10.395 7.978 1.00 0.00 C ATOM 435 CG LEU A 26 32.501 11.319 7.965 1.00 0.00 C ATOM 436 CD1 LEU A 26 32.863 11.694 6.521 1.00 0.00 C ATOM 437 CD2 LEU A 26 32.182 12.587 8.762 1.00 0.00 C ATOM 0 H LEU A 26 32.205 9.564 5.130 1.00 0.00 H new ATOM 0 HA LEU A 26 32.539 8.820 7.223 1.00 0.00 H new ATOM 0 HB2 LEU A 26 30.396 10.941 7.634 1.00 0.00 H new ATOM 0 HB3 LEU A 26 31.068 10.068 8.997 1.00 0.00 H new ATOM 0 HG LEU A 26 33.348 10.802 8.417 1.00 0.00 H new ATOM 0 HD11 LEU A 26 33.734 12.350 6.523 1.00 0.00 H new ATOM 0 HD12 LEU A 26 33.091 10.790 5.956 1.00 0.00 H new ATOM 0 HD13 LEU A 26 32.022 12.209 6.057 1.00 0.00 H new ATOM 0 HD21 LEU A 26 33.049 13.248 8.757 1.00 0.00 H new ATOM 0 HD22 LEU A 26 31.333 13.098 8.308 1.00 0.00 H new ATOM 0 HD23 LEU A 26 31.937 12.319 9.790 1.00 0.00 H new TER 449 LEU A 26