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+ -168:sc= -0.0331 (180deg=-0.225) USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= -0.101 (180deg=-0.761) USER MOD Single : A 6 LYS NZ :NH3+ -156:sc= -0.134 (180deg=-0.675) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.331) USER MOD Single : A 25 HIS : no HD1:sc= -0.293 K(o=-0.29,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 53.551 -0.148 6.507 1.00 0.00 N ATOM 2 CA GLY A 1 53.281 0.652 5.326 1.00 0.00 C ATOM 3 C GLY A 1 54.452 1.545 4.967 1.00 0.00 C ATOM 4 O GLY A 1 54.662 1.871 3.799 1.00 0.00 O ATOM 0 H1 GLY A 1 52.822 -0.883 6.602 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.485 -0.596 6.417 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.540 0.462 7.349 1.00 0.00 H new ATOM 0 HA2 GLY A 1 53.055 -0.005 4.486 1.00 0.00 H new ATOM 0 HA3 GLY A 1 52.396 1.265 5.498 1.00 0.00 H new ATOM 10 N ARG A 2 55.217 1.945 5.979 1.00 0.00 N ATOM 11 CA ARG A 2 56.370 2.808 5.756 1.00 0.00 C ATOM 12 C ARG A 2 57.281 2.217 4.683 1.00 0.00 C ATOM 13 O ARG A 2 57.645 1.044 4.741 1.00 0.00 O ATOM 14 CB ARG A 2 57.155 2.978 7.058 1.00 0.00 C ATOM 15 CG ARG A 2 56.263 3.642 8.110 1.00 0.00 C ATOM 16 CD ARG A 2 57.105 4.018 9.330 1.00 0.00 C ATOM 17 NE ARG A 2 57.648 2.780 9.959 1.00 0.00 N ATOM 18 CZ ARG A 2 56.837 1.918 10.509 1.00 0.00 C ATOM 19 NH1 ARG A 2 56.914 0.655 10.190 1.00 0.00 N ATOM 20 NH2 ARG A 2 55.951 2.319 11.379 1.00 0.00 N ATOM 0 H ARG A 2 55.060 1.687 6.953 1.00 0.00 H new ATOM 0 HA ARG A 2 56.013 3.781 5.418 1.00 0.00 H new ATOM 0 HB2 ARG A 2 57.498 2.008 7.417 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.043 3.586 6.883 1.00 0.00 H new ATOM 0 HG2 ARG A 2 55.791 4.531 7.693 1.00 0.00 H new ATOM 0 HG3 ARG A 2 55.462 2.964 8.403 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.922 4.676 9.033 1.00 0.00 H new ATOM 0 HD3 ARG A 2 56.498 4.568 10.049 1.00 0.00 H new ATOM 0 HE ARG A 2 58.653 2.607 9.959 1.00 0.00 H new ATOM 0 HH11 ARG A 2 57.608 0.342 9.511 1.00 0.00 H new ATOM 0 HH12 ARG A 2 56.280 -0.019 10.620 1.00 0.00 H new ATOM 0 HH21 ARG A 2 55.892 3.306 11.629 1.00 0.00 H new ATOM 0 HH22 ARG A 2 55.317 1.645 11.809 1.00 0.00 H new ATOM 34 N ARG A 3 57.645 3.042 3.706 1.00 0.00 N ATOM 35 CA ARG A 3 58.515 2.594 2.622 1.00 0.00 C ATOM 36 C ARG A 3 59.083 3.792 1.868 1.00 0.00 C ATOM 37 O ARG A 3 60.233 3.773 1.428 1.00 0.00 O ATOM 38 CB ARG A 3 57.729 1.694 1.655 1.00 0.00 C ATOM 39 CG ARG A 3 58.698 0.924 0.717 1.00 0.00 C ATOM 40 CD ARG A 3 59.040 -0.461 1.306 1.00 0.00 C ATOM 41 NE ARG A 3 59.108 -0.375 2.794 1.00 0.00 N ATOM 42 CZ ARG A 3 59.759 -1.281 3.475 1.00 0.00 C ATOM 43 NH1 ARG A 3 60.373 -0.952 4.579 1.00 0.00 N ATOM 44 NH2 ARG A 3 59.798 -2.514 3.050 1.00 0.00 N ATOM 0 H ARG A 3 57.354 4.017 3.642 1.00 0.00 H new ATOM 0 HA ARG A 3 59.340 2.025 3.050 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.122 0.987 2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.044 2.299 1.062 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.243 0.804 -0.266 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.612 1.501 0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.285 -1.189 1.009 1.00 0.00 H new ATOM 0 HD3 ARG A 3 59.993 -0.810 0.909 1.00 0.00 H new ATOM 0 HE ARG A 3 58.645 0.393 3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 3 60.345 0.012 4.910 1.00 0.00 H new ATOM 0 HH12 ARG A 3 60.881 -1.659 5.110 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.320 -2.771 2.186 1.00 0.00 H new ATOM 0 HH22 ARG A 3 60.306 -3.221 3.582 1.00 0.00 H new ATOM 58 N LYS A 4 58.268 4.839 1.723 1.00 0.00 N ATOM 59 CA LYS A 4 58.690 6.056 1.022 1.00 0.00 C ATOM 60 C LYS A 4 58.129 7.287 1.729 1.00 0.00 C ATOM 61 O LYS A 4 57.470 8.125 1.115 1.00 0.00 O ATOM 62 CB LYS A 4 58.194 6.016 -0.431 1.00 0.00 C ATOM 63 CG LYS A 4 58.947 7.053 -1.273 1.00 0.00 C ATOM 64 CD LYS A 4 58.483 6.963 -2.728 1.00 0.00 C ATOM 65 CE LYS A 4 59.119 8.092 -3.540 1.00 0.00 C ATOM 66 NZ LYS A 4 60.578 8.155 -3.243 1.00 0.00 N ATOM 0 H LYS A 4 57.313 4.870 2.081 1.00 0.00 H new ATOM 0 HA LYS A 4 59.779 6.111 1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.344 5.020 -0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.123 6.218 -0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.765 8.055 -0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 4 60.021 6.877 -1.211 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.761 5.997 -3.150 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.396 7.032 -2.779 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.961 7.923 -4.605 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.645 9.043 -3.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 61.075 8.603 -4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 60.733 8.714 -2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 60.946 7.192 -3.102 1.00 0.00 H new ATOM 80 N ARG A 5 58.395 7.385 3.030 1.00 0.00 N ATOM 81 CA ARG A 5 57.913 8.513 3.820 1.00 0.00 C ATOM 82 C ARG A 5 56.426 8.754 3.562 1.00 0.00 C ATOM 83 O ARG A 5 55.944 9.883 3.656 1.00 0.00 O ATOM 84 CB ARG A 5 58.713 9.776 3.473 1.00 0.00 C ATOM 85 CG ARG A 5 60.203 9.429 3.356 1.00 0.00 C ATOM 86 CD ARG A 5 60.691 8.758 4.645 1.00 0.00 C ATOM 87 NE ARG A 5 62.181 8.776 4.678 1.00 0.00 N ATOM 88 CZ ARG A 5 62.822 8.039 5.544 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.914 6.750 5.362 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.373 8.593 6.589 1.00 0.00 N ATOM 0 H ARG A 5 58.939 6.701 3.556 1.00 0.00 H new ATOM 0 HA ARG A 5 58.050 8.279 4.876 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.354 10.199 2.535 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.566 10.534 4.242 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.364 8.764 2.507 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.781 10.333 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.291 9.280 5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.327 7.732 4.694 1.00 0.00 H new ATOM 0 HE ARG A 5 62.699 9.363 4.025 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.485 6.319 4.543 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.415 6.174 6.039 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.303 9.601 6.729 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.874 8.018 7.266 1.00 0.00 H new ATOM 104 N LYS A 6 55.707 7.686 3.232 1.00 0.00 N ATOM 105 CA LYS A 6 54.280 7.794 2.958 1.00 0.00 C ATOM 106 C LYS A 6 54.025 8.835 1.874 1.00 0.00 C ATOM 107 O LYS A 6 53.936 10.031 2.157 1.00 0.00 O ATOM 108 CB LYS A 6 53.529 8.184 4.234 1.00 0.00 C ATOM 109 CG LYS A 6 53.905 7.219 5.360 1.00 0.00 C ATOM 110 CD LYS A 6 53.003 7.468 6.570 1.00 0.00 C ATOM 111 CE LYS A 6 53.283 6.412 7.641 1.00 0.00 C ATOM 112 NZ LYS A 6 52.918 5.065 7.119 1.00 0.00 N ATOM 0 H LYS A 6 56.086 6.743 3.148 1.00 0.00 H new ATOM 0 HA LYS A 6 53.919 6.826 2.610 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.779 9.206 4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.453 8.155 4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.799 6.189 5.020 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.950 7.357 5.638 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.183 8.465 6.972 1.00 0.00 H new ATOM 0 HD3 LYS A 6 51.956 7.429 6.270 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.336 6.432 7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 6 52.710 6.632 8.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 52.714 4.428 7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 52.076 5.144 6.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 53.709 4.682 6.563 1.00 0.00 H new ATOM 126 N TRP A 7 53.915 8.375 0.632 1.00 0.00 N ATOM 127 CA TRP A 7 53.677 9.277 -0.489 1.00 0.00 C ATOM 128 C TRP A 7 53.223 8.498 -1.719 1.00 0.00 C ATOM 129 O TRP A 7 52.730 9.079 -2.686 1.00 0.00 O ATOM 130 CB TRP A 7 54.958 10.050 -0.813 1.00 0.00 C ATOM 131 CG TRP A 7 54.668 11.096 -1.839 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.037 12.269 -1.597 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.989 11.088 -3.261 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.947 12.985 -2.779 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.517 12.303 -3.835 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.637 10.152 -4.107 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.683 12.582 -5.204 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.806 10.429 -5.484 1.00 0.00 C ATOM 139 CH2 TRP A 7 55.331 11.642 -6.030 1.00 0.00 C ATOM 0 H TRP A 7 53.986 7.390 0.377 1.00 0.00 H new ATOM 0 HA TRP A 7 52.890 9.977 -0.209 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.353 10.513 0.091 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.723 9.367 -1.182 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.664 12.594 -0.637 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.512 13.904 -2.859 1.00 0.00 H new ATOM 0 HE3 TRP A 7 56.004 9.222 -3.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.317 13.509 -5.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 56.300 9.710 -6.120 1.00 0.00 H new ATOM 0 HH2 TRP A 7 55.465 11.849 -7.081 1.00 0.00 H new ATOM 150 N LEU A 8 53.391 7.179 -1.677 1.00 0.00 N ATOM 151 CA LEU A 8 52.991 6.334 -2.801 1.00 0.00 C ATOM 152 C LEU A 8 51.526 6.602 -3.152 1.00 0.00 C ATOM 153 O LEU A 8 51.039 6.169 -4.195 1.00 0.00 O ATOM 154 CB LEU A 8 53.204 4.821 -2.478 1.00 0.00 C ATOM 155 CG LEU A 8 54.132 4.640 -1.254 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.325 4.797 0.053 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.767 3.241 -1.289 1.00 0.00 C ATOM 0 H LEU A 8 53.796 6.676 -0.888 1.00 0.00 H new ATOM 0 HA LEU A 8 53.619 6.581 -3.657 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.242 4.348 -2.282 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.636 4.318 -3.343 1.00 0.00 H new ATOM 0 HG LEU A 8 54.912 5.400 -1.290 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.988 4.668 0.908 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.878 5.791 0.088 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.538 4.044 0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.420 3.116 -0.425 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.983 2.485 -1.263 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.349 3.128 -2.204 1.00 0.00 H new ATOM 169 N ARG A 9 50.835 7.316 -2.264 1.00 0.00 N ATOM 170 CA ARG A 9 49.426 7.640 -2.474 1.00 0.00 C ATOM 171 C ARG A 9 48.553 6.419 -2.195 1.00 0.00 C ATOM 172 O ARG A 9 47.494 6.252 -2.800 1.00 0.00 O ATOM 173 CB ARG A 9 49.204 8.150 -3.920 1.00 0.00 C ATOM 174 CG ARG A 9 48.019 9.145 -3.979 1.00 0.00 C ATOM 175 CD ARG A 9 48.493 10.568 -3.647 1.00 0.00 C ATOM 176 NE ARG A 9 49.157 11.159 -4.842 1.00 0.00 N ATOM 177 CZ ARG A 9 48.449 11.475 -5.892 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.512 12.379 -5.799 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.677 10.889 -7.035 1.00 0.00 N ATOM 0 H ARG A 9 51.227 7.680 -1.395 1.00 0.00 H new ATOM 0 HA ARG A 9 49.141 8.431 -1.781 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.110 8.636 -4.282 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.009 7.306 -4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.571 9.127 -4.973 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.245 8.840 -3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.646 11.184 -3.346 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.186 10.546 -2.806 1.00 0.00 H new ATOM 0 HE ARG A 9 50.165 11.317 -4.840 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.333 12.838 -4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.959 12.626 -6.619 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.409 10.183 -7.109 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.123 11.137 -7.855 1.00 0.00 H new ATOM 193 N ARG A 10 48.998 5.574 -1.268 1.00 0.00 N ATOM 194 CA ARG A 10 48.238 4.378 -0.913 1.00 0.00 C ATOM 195 C ARG A 10 46.780 4.751 -0.625 1.00 0.00 C ATOM 196 O ARG A 10 45.947 4.773 -1.530 1.00 0.00 O ATOM 197 CB ARG A 10 48.874 3.689 0.316 1.00 0.00 C ATOM 198 CG ARG A 10 49.525 4.742 1.234 1.00 0.00 C ATOM 199 CD ARG A 10 49.745 4.151 2.631 1.00 0.00 C ATOM 200 NE ARG A 10 50.461 5.142 3.482 1.00 0.00 N ATOM 201 CZ ARG A 10 49.858 6.237 3.856 1.00 0.00 C ATOM 202 NH1 ARG A 10 48.977 6.202 4.819 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.135 7.368 3.266 1.00 0.00 N ATOM 0 H ARG A 10 49.871 5.693 -0.754 1.00 0.00 H new ATOM 0 HA ARG A 10 48.260 3.680 -1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.113 3.135 0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.622 2.966 -0.009 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.477 5.066 0.813 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.888 5.624 1.299 1.00 0.00 H new ATOM 0 HD2 ARG A 10 48.788 3.892 3.083 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.324 3.230 2.561 1.00 0.00 H new ATOM 0 HE ARG A 10 51.423 4.965 3.772 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.760 5.318 5.280 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.506 7.058 5.111 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.823 7.395 2.513 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.664 8.224 3.558 1.00 0.00 H new ATOM 217 N ILE A 11 46.483 5.050 0.638 1.00 0.00 N ATOM 218 CA ILE A 11 45.127 5.426 1.031 1.00 0.00 C ATOM 219 C ILE A 11 44.873 6.893 0.708 1.00 0.00 C ATOM 220 O ILE A 11 43.726 7.317 0.575 1.00 0.00 O ATOM 221 CB ILE A 11 44.906 5.207 2.543 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.471 5.620 2.917 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.917 6.044 3.337 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.149 5.185 4.349 1.00 0.00 C ATOM 0 H ILE A 11 47.158 5.039 1.402 1.00 0.00 H new ATOM 0 HA ILE A 11 44.435 4.795 0.473 1.00 0.00 H new ATOM 0 HB ILE A 11 45.049 4.154 2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.360 6.700 2.824 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.762 5.166 2.224 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.760 5.888 4.404 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.929 5.740 3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.781 7.099 3.100 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.131 5.484 4.600 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.240 4.102 4.429 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.847 5.659 5.039 1.00 0.00 H new ATOM 236 N GLY A 12 45.947 7.665 0.581 1.00 0.00 N ATOM 237 CA GLY A 12 45.820 9.074 0.270 1.00 0.00 C ATOM 238 C GLY A 12 45.009 9.290 -0.987 1.00 0.00 C ATOM 239 O GLY A 12 44.181 10.197 -1.057 1.00 0.00 O ATOM 0 H GLY A 12 46.907 7.337 0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.346 9.591 1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.811 9.511 0.145 1.00 0.00 H new ATOM 243 N LYS A 13 45.234 8.435 -1.979 1.00 0.00 N ATOM 244 CA LYS A 13 44.498 8.524 -3.236 1.00 0.00 C ATOM 245 C LYS A 13 42.999 8.609 -2.954 1.00 0.00 C ATOM 246 O LYS A 13 42.205 8.959 -3.827 1.00 0.00 O ATOM 247 CB LYS A 13 44.797 7.287 -4.090 1.00 0.00 C ATOM 248 CG LYS A 13 43.943 7.305 -5.362 1.00 0.00 C ATOM 249 CD LYS A 13 44.465 6.255 -6.354 1.00 0.00 C ATOM 250 CE LYS A 13 44.527 4.876 -5.681 1.00 0.00 C ATOM 251 NZ LYS A 13 44.593 3.818 -6.729 1.00 0.00 N ATOM 0 H LYS A 13 45.915 7.677 -1.938 1.00 0.00 H new ATOM 0 HA LYS A 13 44.809 9.419 -3.775 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.855 7.264 -4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.592 6.382 -3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.902 7.099 -5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.973 8.295 -5.817 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.814 6.213 -7.227 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.456 6.540 -6.709 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.400 4.815 -5.031 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.650 4.726 -5.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.635 2.883 -6.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.747 3.873 -7.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.443 3.959 -7.312 1.00 0.00 H new ATOM 265 N GLY A 14 42.627 8.276 -1.717 1.00 0.00 N ATOM 266 CA GLY A 14 41.235 8.300 -1.291 1.00 0.00 C ATOM 267 C GLY A 14 40.890 9.549 -0.502 1.00 0.00 C ATOM 268 O GLY A 14 39.831 10.141 -0.709 1.00 0.00 O ATOM 0 H GLY A 14 43.280 7.985 -0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.589 8.238 -2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.030 7.420 -0.681 1.00 0.00 H new ATOM 272 N VAL A 15 41.779 9.953 0.419 1.00 0.00 N ATOM 273 CA VAL A 15 41.533 11.147 1.247 1.00 0.00 C ATOM 274 C VAL A 15 42.374 12.334 0.775 1.00 0.00 C ATOM 275 O VAL A 15 41.881 13.460 0.710 1.00 0.00 O ATOM 276 CB VAL A 15 41.850 10.868 2.735 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.795 9.921 3.311 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.230 10.220 2.866 1.00 0.00 C ATOM 0 H VAL A 15 42.662 9.480 0.609 1.00 0.00 H new ATOM 0 HA VAL A 15 40.476 11.393 1.142 1.00 0.00 H new ATOM 0 HB VAL A 15 41.842 11.811 3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.017 9.723 4.360 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.810 10.381 3.229 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.805 8.983 2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.443 10.028 3.917 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.244 9.280 2.315 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.987 10.890 2.459 1.00 0.00 H new ATOM 288 N LYS A 16 43.638 12.087 0.448 1.00 0.00 N ATOM 289 CA LYS A 16 44.515 13.160 -0.010 1.00 0.00 C ATOM 290 C LYS A 16 43.862 13.911 -1.170 1.00 0.00 C ATOM 291 O LYS A 16 43.579 15.105 -1.067 1.00 0.00 O ATOM 292 CB LYS A 16 45.873 12.577 -0.445 1.00 0.00 C ATOM 293 CG LYS A 16 46.978 13.642 -0.353 1.00 0.00 C ATOM 294 CD LYS A 16 46.644 14.841 -1.259 1.00 0.00 C ATOM 295 CE LYS A 16 47.914 15.651 -1.545 1.00 0.00 C ATOM 296 NZ LYS A 16 48.602 15.972 -0.262 1.00 0.00 N ATOM 0 H LYS A 16 44.074 11.166 0.490 1.00 0.00 H new ATOM 0 HA LYS A 16 44.680 13.860 0.809 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.128 11.726 0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.804 12.205 -1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.085 13.976 0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.934 13.210 -0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 16 46.208 14.490 -2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 16 45.899 15.475 -0.778 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.581 15.084 -2.195 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.660 16.570 -2.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.282 16.744 -0.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.898 16.267 0.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.106 15.130 0.082 1.00 0.00 H new ATOM 310 N ILE A 17 43.624 13.203 -2.269 1.00 0.00 N ATOM 311 CA ILE A 17 42.999 13.813 -3.438 1.00 0.00 C ATOM 312 C ILE A 17 41.517 14.080 -3.154 1.00 0.00 C ATOM 313 O ILE A 17 40.756 14.451 -4.044 1.00 0.00 O ATOM 314 CB ILE A 17 43.157 12.891 -4.682 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.945 13.699 -5.977 1.00 0.00 C ATOM 316 CG2 ILE A 17 42.150 11.732 -4.624 1.00 0.00 C ATOM 317 CD1 ILE A 17 43.238 12.819 -7.197 1.00 0.00 C ATOM 0 H ILE A 17 43.852 12.214 -2.375 1.00 0.00 H new ATOM 0 HA ILE A 17 43.494 14.760 -3.650 1.00 0.00 H new ATOM 0 HB ILE A 17 44.167 12.482 -4.678 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.920 14.068 -6.022 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.598 14.572 -5.982 1.00 0.00 H new ATOM 0 HG21 ILE A 17 42.275 11.097 -5.501 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.324 11.144 -3.723 1.00 0.00 H new ATOM 0 HG23 ILE A 17 41.136 12.132 -4.606 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.086 13.398 -8.108 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.270 12.472 -7.156 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.566 11.960 -7.196 1.00 0.00 H new ATOM 329 N ILE A 18 41.123 13.880 -1.899 1.00 0.00 N ATOM 330 CA ILE A 18 39.737 14.094 -1.493 1.00 0.00 C ATOM 331 C ILE A 18 38.815 13.162 -2.272 1.00 0.00 C ATOM 332 O ILE A 18 38.393 13.476 -3.386 1.00 0.00 O ATOM 333 CB ILE A 18 39.287 15.557 -1.737 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.335 16.557 -1.186 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.922 15.796 -1.078 1.00 0.00 C ATOM 336 CD1 ILE A 18 40.233 16.705 0.342 1.00 0.00 C ATOM 0 H ILE A 18 41.741 13.571 -1.149 1.00 0.00 H new ATOM 0 HA ILE A 18 39.676 13.884 -0.425 1.00 0.00 H new ATOM 0 HB ILE A 18 39.199 15.720 -2.811 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.336 16.218 -1.453 1.00 0.00 H new ATOM 0 HG13 ILE A 18 40.192 17.530 -1.656 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.609 16.826 -1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.186 15.116 -1.508 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.999 15.616 -0.006 1.00 0.00 H new ATOM 0 HD11 ILE A 18 40.984 17.414 0.690 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.240 17.069 0.607 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.402 15.737 0.813 1.00 0.00 H new ATOM 348 N GLY A 19 38.508 12.013 -1.678 1.00 0.00 N ATOM 349 CA GLY A 19 37.643 11.043 -2.320 1.00 0.00 C ATOM 350 C GLY A 19 36.231 11.567 -2.497 1.00 0.00 C ATOM 351 O GLY A 19 35.682 12.212 -1.603 1.00 0.00 O ATOM 0 H GLY A 19 38.846 11.736 -0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.056 10.778 -3.294 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.619 10.130 -1.725 1.00 0.00 H new ATOM 355 N GLY A 20 35.642 11.285 -3.654 1.00 0.00 N ATOM 356 CA GLY A 20 34.291 11.732 -3.935 1.00 0.00 C ATOM 357 C GLY A 20 33.282 11.117 -2.984 1.00 0.00 C ATOM 358 O GLY A 20 32.239 11.706 -2.705 1.00 0.00 O ATOM 0 H GLY A 20 36.079 10.752 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.245 12.818 -3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.029 11.472 -4.960 1.00 0.00 H new ATOM 362 N ALA A 21 33.600 9.927 -2.484 1.00 0.00 N ATOM 363 CA ALA A 21 32.710 9.240 -1.556 1.00 0.00 C ATOM 364 C ALA A 21 32.344 10.156 -0.393 1.00 0.00 C ATOM 365 O ALA A 21 31.167 10.399 -0.127 1.00 0.00 O ATOM 366 CB ALA A 21 33.384 7.981 -1.032 1.00 0.00 C ATOM 0 H ALA A 21 34.459 9.423 -2.703 1.00 0.00 H new ATOM 0 HA ALA A 21 31.797 8.966 -2.084 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.715 7.471 -0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.616 7.318 -1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.305 8.250 -0.515 1.00 0.00 H new ATOM 372 N ALA A 22 33.361 10.665 0.295 1.00 0.00 N ATOM 373 CA ALA A 22 33.134 11.558 1.424 1.00 0.00 C ATOM 374 C ALA A 22 32.603 12.903 0.939 1.00 0.00 C ATOM 375 O ALA A 22 31.640 13.437 1.489 1.00 0.00 O ATOM 376 CB ALA A 22 34.432 11.759 2.192 1.00 0.00 C ATOM 0 H ALA A 22 34.343 10.476 0.092 1.00 0.00 H new ATOM 0 HA ALA A 22 32.392 11.108 2.084 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.256 12.427 3.035 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.790 10.797 2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.181 12.196 1.532 1.00 0.00 H new ATOM 382 N LEU A 23 33.238 13.442 -0.099 1.00 0.00 N ATOM 383 CA LEU A 23 32.825 14.726 -0.660 1.00 0.00 C ATOM 384 C LEU A 23 31.588 14.547 -1.536 1.00 0.00 C ATOM 385 O LEU A 23 31.645 14.722 -2.752 1.00 0.00 O ATOM 386 CB LEU A 23 33.969 15.315 -1.497 1.00 0.00 C ATOM 387 CG LEU A 23 33.671 16.788 -1.876 1.00 0.00 C ATOM 388 CD1 LEU A 23 34.052 17.735 -0.726 1.00 0.00 C ATOM 389 CD2 LEU A 23 34.484 17.175 -3.119 1.00 0.00 C ATOM 0 H LEU A 23 34.036 13.012 -0.567 1.00 0.00 H new ATOM 0 HA LEU A 23 32.583 15.406 0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.902 15.261 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.106 14.723 -2.402 1.00 0.00 H new ATOM 0 HG LEU A 23 32.604 16.879 -2.077 1.00 0.00 H new ATOM 0 HD11 LEU A 23 33.834 18.763 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.476 17.478 0.163 1.00 0.00 H new ATOM 0 HD13 LEU A 23 35.116 17.636 -0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.273 18.211 -3.384 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.547 17.064 -2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.210 16.525 -3.950 1.00 0.00 H new ATOM 401 N ASP A 24 30.470 14.197 -0.906 1.00 0.00 N ATOM 402 CA ASP A 24 29.224 13.997 -1.637 1.00 0.00 C ATOM 403 C ASP A 24 28.047 13.928 -0.671 1.00 0.00 C ATOM 404 O ASP A 24 26.889 13.913 -1.090 1.00 0.00 O ATOM 405 CB ASP A 24 29.296 12.706 -2.452 1.00 0.00 C ATOM 406 CG ASP A 24 27.989 12.517 -3.226 1.00 0.00 C ATOM 407 OD1 ASP A 24 27.842 13.144 -4.262 1.00 0.00 O ATOM 408 OD2 ASP A 24 27.160 11.748 -2.769 1.00 0.00 O ATOM 0 H ASP A 24 30.402 14.047 0.101 1.00 0.00 H new ATOM 0 HA ASP A 24 29.079 14.841 -2.312 1.00 0.00 H new ATOM 0 HB2 ASP A 24 30.138 12.746 -3.143 1.00 0.00 H new ATOM 0 HB3 ASP A 24 29.466 11.856 -1.792 1.00 0.00 H new ATOM 413 N HIS A 25 28.350 13.886 0.622 1.00 0.00 N ATOM 414 CA HIS A 25 27.309 13.818 1.642 1.00 0.00 C ATOM 415 C HIS A 25 26.628 15.174 1.801 1.00 0.00 C ATOM 416 O HIS A 25 25.686 15.319 2.580 1.00 0.00 O ATOM 417 CB HIS A 25 27.916 13.390 2.979 1.00 0.00 C ATOM 418 CG HIS A 25 28.650 12.089 2.802 1.00 0.00 C ATOM 419 ND1 HIS A 25 28.204 11.100 1.940 1.00 0.00 N ATOM 420 CD2 HIS A 25 29.801 11.602 3.370 1.00 0.00 C ATOM 421 CE1 HIS A 25 29.074 10.077 2.012 1.00 0.00 C ATOM 422 NE2 HIS A 25 30.067 10.330 2.868 1.00 0.00 N ATOM 0 H HIS A 25 29.302 13.898 0.988 1.00 0.00 H new ATOM 0 HA HIS A 25 26.566 13.084 1.329 1.00 0.00 H new ATOM 0 HB2 HIS A 25 28.598 14.158 3.344 1.00 0.00 H new ATOM 0 HB3 HIS A 25 27.132 13.279 3.728 1.00 0.00 H new ATOM 0 HD2 HIS A 25 30.407 12.125 4.095 1.00 0.00 H new ATOM 0 HE1 HIS A 25 28.981 9.162 1.446 1.00 0.00 H new ATOM 0 HE2 HIS A 25 30.852 9.722 3.104 1.00 0.00 H new ATOM 430 N LEU A 26 27.111 16.165 1.058 1.00 0.00 N ATOM 431 CA LEU A 26 26.542 17.506 1.123 1.00 0.00 C ATOM 432 C LEU A 26 26.474 17.987 2.571 1.00 0.00 C ATOM 433 O LEU A 26 26.611 19.180 2.845 1.00 0.00 O ATOM 434 CB LEU A 26 25.137 17.510 0.504 1.00 0.00 C ATOM 435 CG LEU A 26 25.124 16.650 -0.766 1.00 0.00 C ATOM 436 CD1 LEU A 26 23.750 16.754 -1.432 1.00 0.00 C ATOM 437 CD2 LEU A 26 26.205 17.139 -1.741 1.00 0.00 C ATOM 0 H LEU A 26 27.890 16.066 0.408 1.00 0.00 H new ATOM 0 HA LEU A 26 27.183 18.184 0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 26 24.413 17.125 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 26 24.838 18.531 0.266 1.00 0.00 H new ATOM 0 HG LEU A 26 25.327 15.612 -0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 26 23.736 16.144 -2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 26 22.984 16.399 -0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 26 23.550 17.793 -1.693 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.189 16.523 -2.640 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.010 18.178 -2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.184 17.064 -1.267 1.00 0.00 H new TER 449 LEU A 26