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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -119:sc= -0.852 (180deg=-2.8!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -0.984 (180deg=-1.6) USER MOD Single : A 16 LYS NZ :NH3+ 140:sc= -0.11 (180deg=-0.875) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 53.578 0.442 -1.720 1.00 0.00 N ATOM 2 CA GLY A 1 54.518 -0.250 -0.858 1.00 0.00 C ATOM 3 C GLY A 1 55.733 0.602 -0.544 1.00 0.00 C ATOM 4 O GLY A 1 56.859 0.248 -0.893 1.00 0.00 O ATOM 0 H1 GLY A 1 52.762 -0.175 -1.910 1.00 0.00 H new ATOM 0 H2 GLY A 1 53.253 1.312 -1.251 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.044 0.686 -2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.021 -0.529 0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.838 -1.175 -1.338 1.00 0.00 H new ATOM 10 N ARG A 2 55.502 1.731 0.118 1.00 0.00 N ATOM 11 CA ARG A 2 56.591 2.633 0.476 1.00 0.00 C ATOM 12 C ARG A 2 57.451 2.948 -0.745 1.00 0.00 C ATOM 13 O ARG A 2 58.672 2.798 -0.711 1.00 0.00 O ATOM 14 CB ARG A 2 57.461 1.997 1.562 1.00 0.00 C ATOM 15 CG ARG A 2 56.577 1.545 2.726 1.00 0.00 C ATOM 16 CD ARG A 2 57.449 0.924 3.818 1.00 0.00 C ATOM 17 NE ARG A 2 58.460 1.921 4.273 1.00 0.00 N ATOM 18 CZ ARG A 2 59.428 1.553 5.067 1.00 0.00 C ATOM 19 NH1 ARG A 2 59.975 0.376 4.926 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.850 2.361 5.999 1.00 0.00 N ATOM 0 H ARG A 2 54.577 2.042 0.416 1.00 0.00 H new ATOM 0 HA ARG A 2 56.159 3.560 0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.006 1.146 1.154 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.204 2.713 1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 2 56.023 2.394 3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 2 55.841 0.820 2.378 1.00 0.00 H new ATOM 0 HD2 ARG A 2 56.830 0.609 4.658 1.00 0.00 H new ATOM 0 HD3 ARG A 2 57.947 0.032 3.437 1.00 0.00 H new ATOM 0 HE ARG A 2 58.395 2.891 3.964 1.00 0.00 H new ATOM 0 HH11 ARG A 2 59.646 -0.255 4.196 1.00 0.00 H new ATOM 0 HH12 ARG A 2 60.732 0.088 5.546 1.00 0.00 H new ATOM 0 HH21 ARG A 2 59.424 3.281 6.108 1.00 0.00 H new ATOM 0 HH22 ARG A 2 60.607 2.073 6.619 1.00 0.00 H new ATOM 34 N ARG A 3 56.805 3.386 -1.820 1.00 0.00 N ATOM 35 CA ARG A 3 57.524 3.721 -3.044 1.00 0.00 C ATOM 36 C ARG A 3 58.366 4.976 -2.842 1.00 0.00 C ATOM 37 O ARG A 3 59.230 5.295 -3.661 1.00 0.00 O ATOM 38 CB ARG A 3 56.534 3.946 -4.189 1.00 0.00 C ATOM 39 CG ARG A 3 55.847 2.625 -4.537 1.00 0.00 C ATOM 40 CD ARG A 3 54.955 2.821 -5.765 1.00 0.00 C ATOM 41 NE ARG A 3 55.800 3.153 -6.946 1.00 0.00 N ATOM 42 CZ ARG A 3 55.252 3.302 -8.120 1.00 0.00 C ATOM 43 NH1 ARG A 3 55.941 3.052 -9.200 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.013 3.701 -8.215 1.00 0.00 N ATOM 0 H ARG A 3 55.795 3.517 -1.870 1.00 0.00 H new ATOM 0 HA ARG A 3 58.183 2.890 -3.295 1.00 0.00 H new ATOM 0 HB2 ARG A 3 55.791 4.689 -3.900 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.055 4.338 -5.062 1.00 0.00 H new ATOM 0 HG2 ARG A 3 56.594 1.856 -4.736 1.00 0.00 H new ATOM 0 HG3 ARG A 3 55.251 2.280 -3.693 1.00 0.00 H new ATOM 0 HD2 ARG A 3 54.381 1.915 -5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 3 54.237 3.620 -5.582 1.00 0.00 H new ATOM 0 HE ARG A 3 56.808 3.264 -6.836 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.909 2.740 -9.126 1.00 0.00 H new ATOM 0 HH12 ARG A 3 55.511 3.169 -10.118 1.00 0.00 H new ATOM 0 HH21 ARG A 3 53.474 3.896 -7.371 1.00 0.00 H new ATOM 0 HH22 ARG A 3 53.584 3.818 -9.133 1.00 0.00 H new ATOM 58 N LYS A 4 58.111 5.686 -1.742 1.00 0.00 N ATOM 59 CA LYS A 4 58.848 6.914 -1.426 1.00 0.00 C ATOM 60 C LYS A 4 59.088 7.018 0.078 1.00 0.00 C ATOM 61 O LYS A 4 60.186 6.740 0.562 1.00 0.00 O ATOM 62 CB LYS A 4 58.062 8.139 -1.902 1.00 0.00 C ATOM 63 CG LYS A 4 57.805 8.034 -3.408 1.00 0.00 C ATOM 64 CD LYS A 4 57.126 9.317 -3.920 1.00 0.00 C ATOM 65 CE LYS A 4 58.071 10.531 -3.793 1.00 0.00 C ATOM 66 NZ LYS A 4 57.855 11.191 -2.475 1.00 0.00 N ATOM 0 H LYS A 4 57.401 5.434 -1.055 1.00 0.00 H new ATOM 0 HA LYS A 4 59.809 6.880 -1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.116 8.207 -1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.619 9.049 -1.681 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.746 7.876 -3.935 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.173 7.171 -3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.833 9.187 -4.962 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.213 9.501 -3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 4 59.108 10.209 -3.885 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.883 11.238 -4.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.538 12.170 -2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.130 10.670 -1.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.746 11.194 -1.938 1.00 0.00 H new ATOM 80 N ARG A 5 58.055 7.419 0.813 1.00 0.00 N ATOM 81 CA ARG A 5 58.166 7.556 2.262 1.00 0.00 C ATOM 82 C ARG A 5 56.794 7.815 2.878 1.00 0.00 C ATOM 83 O ARG A 5 56.576 8.843 3.520 1.00 0.00 O ATOM 84 CB ARG A 5 59.114 8.714 2.608 1.00 0.00 C ATOM 85 CG ARG A 5 59.484 8.687 4.111 1.00 0.00 C ATOM 86 CD ARG A 5 60.715 7.799 4.349 1.00 0.00 C ATOM 87 NE ARG A 5 61.929 8.484 3.822 1.00 0.00 N ATOM 88 CZ ARG A 5 62.353 9.582 4.385 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.082 10.424 3.705 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.050 9.838 5.628 1.00 0.00 N ATOM 0 H ARG A 5 57.138 7.653 0.433 1.00 0.00 H new ATOM 0 HA ARG A 5 58.566 6.628 2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 5 60.019 8.643 2.004 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.640 9.664 2.362 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.687 9.700 4.459 1.00 0.00 H new ATOM 0 HG3 ARG A 5 58.641 8.313 4.692 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.831 7.597 5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.584 6.836 3.855 1.00 0.00 H new ATOM 0 HE ARG A 5 62.428 8.095 3.022 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.320 10.224 2.734 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.414 11.282 4.145 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.481 9.180 6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.382 10.697 6.067 1.00 0.00 H new ATOM 104 N LYS A 6 55.873 6.879 2.679 1.00 0.00 N ATOM 105 CA LYS A 6 54.526 7.019 3.221 1.00 0.00 C ATOM 106 C LYS A 6 53.929 8.367 2.827 1.00 0.00 C ATOM 107 O LYS A 6 53.663 9.212 3.682 1.00 0.00 O ATOM 108 CB LYS A 6 54.562 6.903 4.747 1.00 0.00 C ATOM 109 CG LYS A 6 55.045 5.506 5.144 1.00 0.00 C ATOM 110 CD LYS A 6 55.076 5.392 6.669 1.00 0.00 C ATOM 111 CE LYS A 6 55.755 4.082 7.072 1.00 0.00 C ATOM 112 NZ LYS A 6 55.915 4.042 8.553 1.00 0.00 N ATOM 0 H LYS A 6 56.032 6.021 2.151 1.00 0.00 H new ATOM 0 HA LYS A 6 53.904 6.223 2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.226 7.660 5.164 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.570 7.087 5.159 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.383 4.748 4.725 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.038 5.323 4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.614 6.238 7.096 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.062 5.425 7.067 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.160 3.233 6.737 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.728 4.000 6.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.377 3.152 8.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.500 4.845 8.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.980 4.101 9.005 1.00 0.00 H new ATOM 126 N TRP A 7 53.719 8.559 1.529 1.00 0.00 N ATOM 127 CA TRP A 7 53.152 9.809 1.033 1.00 0.00 C ATOM 128 C TRP A 7 52.827 9.696 -0.453 1.00 0.00 C ATOM 129 O TRP A 7 52.525 10.693 -1.108 1.00 0.00 O ATOM 130 CB TRP A 7 54.135 10.960 1.255 1.00 0.00 C ATOM 131 CG TRP A 7 53.500 12.244 0.826 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.412 12.804 1.407 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.890 13.133 -0.259 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.107 13.982 0.749 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.985 14.234 -0.286 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.933 13.098 -1.220 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.110 15.265 -1.234 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.062 14.134 -2.176 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.152 15.215 -2.182 1.00 0.00 C ATOM 0 H TRP A 7 53.931 7.871 0.806 1.00 0.00 H new ATOM 0 HA TRP A 7 52.232 10.009 1.583 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.417 11.014 2.306 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.050 10.786 0.688 1.00 0.00 H new ATOM 0 HD1 TRP A 7 51.870 12.397 2.248 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.328 14.591 0.998 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.633 12.276 -1.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.412 16.090 -1.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 55.859 14.098 -2.904 1.00 0.00 H new ATOM 0 HH2 TRP A 7 54.255 16.003 -2.913 1.00 0.00 H new ATOM 150 N LEU A 8 52.889 8.477 -0.976 1.00 0.00 N ATOM 151 CA LEU A 8 52.595 8.245 -2.385 1.00 0.00 C ATOM 152 C LEU A 8 51.095 8.421 -2.636 1.00 0.00 C ATOM 153 O LEU A 8 50.626 9.528 -2.897 1.00 0.00 O ATOM 154 CB LEU A 8 53.059 6.824 -2.807 1.00 0.00 C ATOM 155 CG LEU A 8 53.012 5.851 -1.594 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.744 4.417 -2.076 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.353 5.881 -0.831 1.00 0.00 C ATOM 0 H LEU A 8 53.138 7.639 -0.450 1.00 0.00 H new ATOM 0 HA LEU A 8 53.139 8.972 -2.988 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.420 6.449 -3.606 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.073 6.870 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 8 52.209 6.171 -0.930 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.713 3.745 -1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.788 4.382 -2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.540 4.106 -2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.306 5.195 0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.159 5.577 -1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.543 6.891 -0.469 1.00 0.00 H new ATOM 169 N ARG A 9 50.351 7.323 -2.549 1.00 0.00 N ATOM 170 CA ARG A 9 48.910 7.372 -2.764 1.00 0.00 C ATOM 171 C ARG A 9 48.259 6.073 -2.291 1.00 0.00 C ATOM 172 O ARG A 9 47.188 5.694 -2.766 1.00 0.00 O ATOM 173 CB ARG A 9 48.599 7.619 -4.254 1.00 0.00 C ATOM 174 CG ARG A 9 49.572 6.828 -5.143 1.00 0.00 C ATOM 175 CD ARG A 9 49.466 5.326 -4.850 1.00 0.00 C ATOM 176 NE ARG A 9 50.028 4.561 -5.998 1.00 0.00 N ATOM 177 CZ ARG A 9 50.190 3.268 -5.904 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.428 2.561 -6.975 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.113 2.684 -4.740 1.00 0.00 N ATOM 0 H ARG A 9 50.718 6.396 -2.333 1.00 0.00 H new ATOM 0 HA ARG A 9 48.498 8.197 -2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.573 7.321 -4.472 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.676 8.683 -4.477 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.350 7.016 -6.193 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.593 7.168 -4.967 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.007 5.083 -3.936 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.425 5.048 -4.687 1.00 0.00 H new ATOM 0 HE ARG A 9 50.286 5.046 -6.857 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.487 3.018 -7.885 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.555 1.552 -6.902 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.926 3.237 -3.903 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.239 1.675 -4.667 1.00 0.00 H new ATOM 193 N ARG A 10 48.915 5.395 -1.353 1.00 0.00 N ATOM 194 CA ARG A 10 48.395 4.137 -0.817 1.00 0.00 C ATOM 195 C ARG A 10 46.910 4.269 -0.486 1.00 0.00 C ATOM 196 O ARG A 10 46.072 3.573 -1.060 1.00 0.00 O ATOM 197 CB ARG A 10 49.191 3.733 0.432 1.00 0.00 C ATOM 198 CG ARG A 10 49.139 4.853 1.498 1.00 0.00 C ATOM 199 CD ARG A 10 50.365 4.763 2.416 1.00 0.00 C ATOM 200 NE ARG A 10 50.144 5.609 3.622 1.00 0.00 N ATOM 201 CZ ARG A 10 50.139 6.910 3.516 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.092 7.613 4.065 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.182 7.508 2.861 1.00 0.00 N ATOM 0 H ARG A 10 49.803 5.692 -0.949 1.00 0.00 H new ATOM 0 HA ARG A 10 48.507 3.359 -1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.784 2.810 0.846 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.227 3.531 0.160 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.110 5.828 1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.226 4.763 2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.537 3.728 2.711 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.257 5.095 1.884 1.00 0.00 H new ATOM 0 HE ARG A 10 49.996 5.171 4.531 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.840 7.146 4.577 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.088 8.630 3.982 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.437 6.959 2.432 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.178 8.525 2.778 1.00 0.00 H new ATOM 217 N ILE A 11 46.590 5.185 0.427 1.00 0.00 N ATOM 218 CA ILE A 11 45.206 5.444 0.825 1.00 0.00 C ATOM 219 C ILE A 11 44.861 6.875 0.467 1.00 0.00 C ATOM 220 O ILE A 11 43.695 7.265 0.452 1.00 0.00 O ATOM 221 CB ILE A 11 45.001 5.245 2.346 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.989 6.148 3.164 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.224 3.763 2.682 1.00 0.00 C ATOM 224 CD1 ILE A 11 45.219 7.005 4.181 1.00 0.00 C ATOM 0 H ILE A 11 47.277 5.765 0.909 1.00 0.00 H new ATOM 0 HA ILE A 11 44.560 4.739 0.302 1.00 0.00 H new ATOM 0 HB ILE A 11 43.986 5.536 2.617 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.717 5.524 3.683 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.548 6.793 2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.083 3.607 3.752 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.510 3.153 2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.238 3.476 2.404 1.00 0.00 H new ATOM 0 HD11 ILE A 11 45.920 7.625 4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.509 7.644 3.655 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.681 6.355 4.871 1.00 0.00 H new ATOM 236 N GLY A 12 45.895 7.650 0.156 1.00 0.00 N ATOM 237 CA GLY A 12 45.696 9.029 -0.226 1.00 0.00 C ATOM 238 C GLY A 12 44.791 9.113 -1.432 1.00 0.00 C ATOM 239 O GLY A 12 43.989 10.035 -1.565 1.00 0.00 O ATOM 0 H GLY A 12 46.868 7.343 0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.259 9.584 0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.656 9.494 -0.450 1.00 0.00 H new ATOM 243 N LYS A 13 44.904 8.123 -2.308 1.00 0.00 N ATOM 244 CA LYS A 13 44.070 8.078 -3.500 1.00 0.00 C ATOM 245 C LYS A 13 42.606 8.255 -3.114 1.00 0.00 C ATOM 246 O LYS A 13 41.762 8.574 -3.952 1.00 0.00 O ATOM 247 CB LYS A 13 44.248 6.734 -4.199 1.00 0.00 C ATOM 248 CG LYS A 13 43.424 6.713 -5.487 1.00 0.00 C ATOM 249 CD LYS A 13 43.819 5.496 -6.333 1.00 0.00 C ATOM 250 CE LYS A 13 43.635 4.208 -5.522 1.00 0.00 C ATOM 251 NZ LYS A 13 42.361 4.277 -4.752 1.00 0.00 N ATOM 0 H LYS A 13 45.559 7.347 -2.216 1.00 0.00 H new ATOM 0 HA LYS A 13 44.367 8.883 -4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.301 6.567 -4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.932 5.925 -3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.361 6.673 -5.250 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.591 7.630 -6.052 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.209 5.457 -7.235 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.857 5.588 -6.654 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.622 3.346 -6.189 1.00 0.00 H new ATOM 0 HE3 LYS A 13 44.476 4.072 -4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.057 3.316 -4.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.508 4.834 -3.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 41.628 4.730 -5.334 1.00 0.00 H new ATOM 265 N GLY A 14 42.318 8.037 -1.831 1.00 0.00 N ATOM 266 CA GLY A 14 40.963 8.162 -1.309 1.00 0.00 C ATOM 267 C GLY A 14 40.728 9.499 -0.635 1.00 0.00 C ATOM 268 O GLY A 14 39.694 10.132 -0.849 1.00 0.00 O ATOM 0 H GLY A 14 43.012 7.771 -1.132 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.249 8.038 -2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.775 7.360 -0.595 1.00 0.00 H new ATOM 272 N VAL A 15 41.687 9.935 0.192 1.00 0.00 N ATOM 273 CA VAL A 15 41.559 11.217 0.908 1.00 0.00 C ATOM 274 C VAL A 15 42.426 12.299 0.264 1.00 0.00 C ATOM 275 O VAL A 15 41.993 13.442 0.120 1.00 0.00 O ATOM 276 CB VAL A 15 41.962 11.071 2.393 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.918 10.225 3.122 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.328 10.389 2.504 1.00 0.00 C ATOM 0 H VAL A 15 42.551 9.428 0.382 1.00 0.00 H new ATOM 0 HA VAL A 15 40.511 11.511 0.846 1.00 0.00 H new ATOM 0 HB VAL A 15 42.018 12.062 2.844 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.201 10.121 4.170 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.945 10.711 3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.863 9.239 2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.602 10.291 3.555 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.279 9.400 2.048 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.077 10.989 1.988 1.00 0.00 H new ATOM 288 N LYS A 16 43.647 11.942 -0.120 1.00 0.00 N ATOM 289 CA LYS A 16 44.548 12.906 -0.743 1.00 0.00 C ATOM 290 C LYS A 16 43.957 13.424 -2.050 1.00 0.00 C ATOM 291 O LYS A 16 44.187 14.573 -2.429 1.00 0.00 O ATOM 292 CB LYS A 16 45.913 12.266 -1.011 1.00 0.00 C ATOM 293 CG LYS A 16 46.905 13.347 -1.442 1.00 0.00 C ATOM 294 CD LYS A 16 48.287 12.722 -1.639 1.00 0.00 C ATOM 295 CE LYS A 16 49.309 13.823 -1.931 1.00 0.00 C ATOM 296 NZ LYS A 16 49.392 14.745 -0.763 1.00 0.00 N ATOM 0 H LYS A 16 44.033 11.004 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 16 44.677 13.743 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.274 11.763 -0.114 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.825 11.507 -1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.570 13.814 -2.368 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.954 14.133 -0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.578 12.169 -0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.261 12.008 -2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.286 13.383 -2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.019 14.376 -2.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.384 15.012 -0.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.830 15.599 -0.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.020 14.268 0.083 1.00 0.00 H new ATOM 310 N ILE A 17 43.190 12.578 -2.734 1.00 0.00 N ATOM 311 CA ILE A 17 42.570 12.977 -3.993 1.00 0.00 C ATOM 312 C ILE A 17 41.516 14.064 -3.740 1.00 0.00 C ATOM 313 O ILE A 17 40.816 14.492 -4.655 1.00 0.00 O ATOM 314 CB ILE A 17 41.919 11.748 -4.692 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.688 12.046 -6.186 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.582 11.396 -4.021 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.205 10.780 -6.906 1.00 0.00 C ATOM 0 H ILE A 17 42.985 11.623 -2.441 1.00 0.00 H new ATOM 0 HA ILE A 17 43.341 13.380 -4.649 1.00 0.00 H new ATOM 0 HB ILE A 17 42.596 10.899 -4.598 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.950 12.841 -6.297 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.612 12.403 -6.641 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.139 10.535 -4.521 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.753 11.157 -2.971 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.903 12.246 -4.094 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.044 11.000 -7.961 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.957 9.997 -6.809 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.270 10.442 -6.460 1.00 0.00 H new ATOM 329 N ILE A 18 41.415 14.500 -2.485 1.00 0.00 N ATOM 330 CA ILE A 18 40.451 15.532 -2.105 1.00 0.00 C ATOM 331 C ILE A 18 39.027 15.038 -2.349 1.00 0.00 C ATOM 332 O ILE A 18 38.461 15.251 -3.421 1.00 0.00 O ATOM 333 CB ILE A 18 40.659 16.846 -2.902 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.151 17.266 -2.896 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.788 17.958 -2.301 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.550 17.932 -1.568 1.00 0.00 C ATOM 0 H ILE A 18 41.988 14.155 -1.715 1.00 0.00 H new ATOM 0 HA ILE A 18 40.609 15.738 -1.046 1.00 0.00 H new ATOM 0 HB ILE A 18 40.362 16.677 -3.937 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.776 16.389 -3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.338 17.955 -3.719 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.936 18.880 -2.863 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.739 17.666 -2.352 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.069 18.118 -1.260 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.603 18.212 -1.603 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.943 18.823 -1.411 1.00 0.00 H new ATOM 0 HD13 ILE A 18 42.388 17.233 -0.747 1.00 0.00 H new ATOM 348 N GLY A 19 38.456 14.377 -1.345 1.00 0.00 N ATOM 349 CA GLY A 19 37.104 13.860 -1.460 1.00 0.00 C ATOM 350 C GLY A 19 36.527 13.476 -0.111 1.00 0.00 C ATOM 351 O GLY A 19 35.558 14.077 0.354 1.00 0.00 O ATOM 0 H GLY A 19 38.909 14.190 -0.450 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.467 14.611 -1.926 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.103 12.990 -2.116 1.00 0.00 H new ATOM 355 N GLY A 20 37.124 12.470 0.519 1.00 0.00 N ATOM 356 CA GLY A 20 36.657 12.014 1.816 1.00 0.00 C ATOM 357 C GLY A 20 36.921 13.035 2.906 1.00 0.00 C ATOM 358 O GLY A 20 36.081 13.257 3.777 1.00 0.00 O ATOM 0 H GLY A 20 37.927 11.960 0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.588 11.807 1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.151 11.076 2.070 1.00 0.00 H new ATOM 362 N ALA A 21 38.094 13.659 2.856 1.00 0.00 N ATOM 363 CA ALA A 21 38.458 14.661 3.851 1.00 0.00 C ATOM 364 C ALA A 21 37.381 15.737 3.946 1.00 0.00 C ATOM 365 O ALA A 21 36.850 16.003 5.024 1.00 0.00 O ATOM 366 CB ALA A 21 39.792 15.294 3.482 1.00 0.00 C ATOM 0 H ALA A 21 38.803 13.490 2.143 1.00 0.00 H new ATOM 0 HA ALA A 21 38.547 14.173 4.821 1.00 0.00 H new ATOM 0 HB1 ALA A 21 40.059 16.042 4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 21 40.563 14.524 3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 21 39.711 15.770 2.505 1.00 0.00 H new ATOM 372 N ALA A 22 37.064 16.352 2.811 1.00 0.00 N ATOM 373 CA ALA A 22 36.048 17.398 2.779 1.00 0.00 C ATOM 374 C ALA A 22 34.692 16.839 3.197 1.00 0.00 C ATOM 375 O ALA A 22 33.872 17.547 3.781 1.00 0.00 O ATOM 376 CB ALA A 22 35.956 17.987 1.380 1.00 0.00 C ATOM 0 H ALA A 22 37.492 16.146 1.908 1.00 0.00 H new ATOM 0 HA ALA A 22 36.333 18.182 3.481 1.00 0.00 H new ATOM 0 HB1 ALA A 22 35.195 18.768 1.363 1.00 0.00 H new ATOM 0 HB2 ALA A 22 36.920 18.413 1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.687 17.203 0.672 1.00 0.00 H new ATOM 382 N LEU A 23 34.463 15.564 2.892 1.00 0.00 N ATOM 383 CA LEU A 23 33.201 14.915 3.240 1.00 0.00 C ATOM 384 C LEU A 23 33.181 14.555 4.724 1.00 0.00 C ATOM 385 O LEU A 23 32.756 13.463 5.104 1.00 0.00 O ATOM 386 CB LEU A 23 33.021 13.646 2.387 1.00 0.00 C ATOM 387 CG LEU A 23 31.540 13.179 2.407 1.00 0.00 C ATOM 388 CD1 LEU A 23 30.721 13.929 1.345 1.00 0.00 C ATOM 389 CD2 LEU A 23 31.466 11.676 2.109 1.00 0.00 C ATOM 0 H LEU A 23 35.130 14.963 2.408 1.00 0.00 H new ATOM 0 HA LEU A 23 32.380 15.604 3.039 1.00 0.00 H new ATOM 0 HB2 LEU A 23 33.332 13.844 1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 23 33.664 12.852 2.767 1.00 0.00 H new ATOM 0 HG LEU A 23 31.130 13.389 3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.686 13.587 1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 23 30.756 14.999 1.548 1.00 0.00 H new ATOM 0 HD13 LEU A 23 31.139 13.733 0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 23 30.425 11.353 2.124 1.00 0.00 H new ATOM 0 HD22 LEU A 23 31.893 11.479 1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.027 11.127 2.865 1.00 0.00 H new ATOM 401 N ASP A 24 33.648 15.478 5.558 1.00 0.00 N ATOM 402 CA ASP A 24 33.682 15.249 6.998 1.00 0.00 C ATOM 403 C ASP A 24 34.071 16.527 7.733 1.00 0.00 C ATOM 404 O ASP A 24 33.575 16.802 8.827 1.00 0.00 O ATOM 405 CB ASP A 24 34.686 14.142 7.328 1.00 0.00 C ATOM 406 CG ASP A 24 34.721 13.915 8.840 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.055 13.001 9.298 1.00 0.00 O ATOM 408 OD2 ASP A 24 35.414 14.658 9.515 1.00 0.00 O ATOM 0 H ASP A 24 34.006 16.387 5.264 1.00 0.00 H new ATOM 0 HA ASP A 24 32.687 14.944 7.323 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.407 13.220 6.818 1.00 0.00 H new ATOM 0 HB3 ASP A 24 35.677 14.417 6.968 1.00 0.00 H new ATOM 413 N HIS A 25 34.961 17.307 7.127 1.00 0.00 N ATOM 414 CA HIS A 25 35.409 18.555 7.732 1.00 0.00 C ATOM 415 C HIS A 25 35.867 18.319 9.169 1.00 0.00 C ATOM 416 O HIS A 25 35.078 18.427 10.107 1.00 0.00 O ATOM 417 CB HIS A 25 34.275 19.581 7.718 1.00 0.00 C ATOM 418 CG HIS A 25 34.781 20.894 8.247 1.00 0.00 C ATOM 419 ND1 HIS A 25 34.370 21.407 9.467 1.00 0.00 N ATOM 420 CD2 HIS A 25 35.666 21.810 7.733 1.00 0.00 C ATOM 421 CE1 HIS A 25 35.001 22.583 9.647 1.00 0.00 C ATOM 422 NE2 HIS A 25 35.803 22.875 8.619 1.00 0.00 N ATOM 0 H HIS A 25 35.384 17.098 6.223 1.00 0.00 H new ATOM 0 HA HIS A 25 36.249 18.936 7.152 1.00 0.00 H new ATOM 0 HB2 HIS A 25 33.897 19.707 6.704 1.00 0.00 H new ATOM 0 HB3 HIS A 25 33.443 19.228 8.327 1.00 0.00 H new ATOM 0 HD2 HIS A 25 36.177 21.718 6.786 1.00 0.00 H new ATOM 0 HE1 HIS A 25 34.874 23.213 10.515 1.00 0.00 H new ATOM 0 HE2 HIS A 25 36.390 23.702 8.507 1.00 0.00 H new ATOM 430 N LEU A 26 37.146 17.996 9.331 1.00 0.00 N ATOM 431 CA LEU A 26 37.698 17.747 10.658 1.00 0.00 C ATOM 432 C LEU A 26 37.439 18.949 11.567 1.00 0.00 C ATOM 433 O LEU A 26 37.888 20.061 11.285 1.00 0.00 O ATOM 434 CB LEU A 26 39.210 17.480 10.555 1.00 0.00 C ATOM 435 CG LEU A 26 39.467 16.042 10.082 1.00 0.00 C ATOM 436 CD1 LEU A 26 38.797 15.807 8.720 1.00 0.00 C ATOM 437 CD2 LEU A 26 40.977 15.817 9.956 1.00 0.00 C ATOM 0 H LEU A 26 37.815 17.901 8.567 1.00 0.00 H new ATOM 0 HA LEU A 26 37.211 16.870 11.086 1.00 0.00 H new ATOM 0 HB2 LEU A 26 39.664 18.185 9.859 1.00 0.00 H new ATOM 0 HB3 LEU A 26 39.681 17.641 11.525 1.00 0.00 H new ATOM 0 HG LEU A 26 39.048 15.344 10.807 1.00 0.00 H new ATOM 0 HD11 LEU A 26 38.985 14.784 8.394 1.00 0.00 H new ATOM 0 HD12 LEU A 26 37.723 15.967 8.811 1.00 0.00 H new ATOM 0 HD13 LEU A 26 39.207 16.503 7.988 1.00 0.00 H new ATOM 0 HD21 LEU A 26 41.166 14.797 9.620 1.00 0.00 H new ATOM 0 HD22 LEU A 26 41.390 16.520 9.233 1.00 0.00 H new ATOM 0 HD23 LEU A 26 41.450 15.974 10.925 1.00 0.00 H new TER 449 LEU A 26