USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.0106 (180deg=-0.17) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc=-0.000939 (180deg=-0.000939) USER MOD Single : A 25 HIS : no HD1:sc= -0.0854 X(o=-0.085,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.408 -0.844 2.422 1.00 0.00 N ATOM 2 CA GLY A 1 53.743 0.419 2.160 1.00 0.00 C ATOM 3 C GLY A 1 54.446 1.580 2.835 1.00 0.00 C ATOM 4 O GLY A 1 53.834 2.336 3.589 1.00 0.00 O ATOM 0 H1 GLY A 1 53.896 -1.612 1.943 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.384 -0.803 2.065 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.421 -1.023 3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 1 53.706 0.593 1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 1 52.712 0.366 2.510 1.00 0.00 H new ATOM 10 N ARG A 2 55.738 1.723 2.560 1.00 0.00 N ATOM 11 CA ARG A 2 56.521 2.803 3.150 1.00 0.00 C ATOM 12 C ARG A 2 57.875 2.921 2.458 1.00 0.00 C ATOM 13 O ARG A 2 58.827 3.462 3.022 1.00 0.00 O ATOM 14 CB ARG A 2 56.726 2.547 4.645 1.00 0.00 C ATOM 15 CG ARG A 2 57.417 1.195 4.846 1.00 0.00 C ATOM 16 CD ARG A 2 57.392 0.824 6.330 1.00 0.00 C ATOM 17 NE ARG A 2 57.963 1.942 7.133 1.00 0.00 N ATOM 18 CZ ARG A 2 57.951 1.879 8.437 1.00 0.00 C ATOM 19 NH1 ARG A 2 57.866 2.974 9.142 1.00 0.00 N ATOM 20 NH2 ARG A 2 58.024 0.722 9.036 1.00 0.00 N ATOM 0 H ARG A 2 56.263 1.109 1.937 1.00 0.00 H new ATOM 0 HA ARG A 2 55.975 3.737 3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 2 57.329 3.343 5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 2 55.766 2.556 5.161 1.00 0.00 H new ATOM 0 HG2 ARG A 2 56.913 0.427 4.260 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.446 1.244 4.490 1.00 0.00 H new ATOM 0 HD2 ARG A 2 56.369 0.620 6.647 1.00 0.00 H new ATOM 0 HD3 ARG A 2 57.966 -0.088 6.497 1.00 0.00 H new ATOM 0 HE ARG A 2 58.363 2.755 6.665 1.00 0.00 H new ATOM 0 HH11 ARG A 2 57.809 3.879 8.674 1.00 0.00 H new ATOM 0 HH12 ARG A 2 57.857 2.925 10.161 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.091 -0.134 8.485 1.00 0.00 H new ATOM 0 HH22 ARG A 2 58.015 0.674 10.055 1.00 0.00 H new ATOM 34 N ARG A 3 57.953 2.415 1.232 1.00 0.00 N ATOM 35 CA ARG A 3 59.194 2.470 0.467 1.00 0.00 C ATOM 36 C ARG A 3 59.738 3.896 0.433 1.00 0.00 C ATOM 37 O ARG A 3 60.932 4.109 0.220 1.00 0.00 O ATOM 38 CB ARG A 3 58.950 1.983 -0.963 1.00 0.00 C ATOM 39 CG ARG A 3 58.491 0.515 -0.948 1.00 0.00 C ATOM 40 CD ARG A 3 59.625 -0.416 -0.465 1.00 0.00 C ATOM 41 NE ARG A 3 59.551 -0.563 1.017 1.00 0.00 N ATOM 42 CZ ARG A 3 58.619 -1.300 1.559 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.149 -0.993 2.737 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.159 -2.345 0.926 1.00 0.00 N ATOM 0 H ARG A 3 57.176 1.964 0.748 1.00 0.00 H new ATOM 0 HA ARG A 3 59.926 1.823 0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.194 2.604 -1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.863 2.081 -1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.625 0.408 -0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.174 0.219 -1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 3 59.537 -1.392 -0.943 1.00 0.00 H new ATOM 0 HD3 ARG A 3 60.593 -0.007 -0.753 1.00 0.00 H new ATOM 0 HE ARG A 3 60.231 -0.086 1.610 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.510 -0.178 3.233 1.00 0.00 H new ATOM 0 HH12 ARG A 3 57.421 -1.568 3.161 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.528 -2.587 0.006 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.431 -2.919 1.351 1.00 0.00 H new ATOM 58 N LYS A 4 58.855 4.868 0.646 1.00 0.00 N ATOM 59 CA LYS A 4 59.258 6.273 0.637 1.00 0.00 C ATOM 60 C LYS A 4 58.231 7.122 1.382 1.00 0.00 C ATOM 61 O LYS A 4 57.581 7.986 0.794 1.00 0.00 O ATOM 62 CB LYS A 4 59.395 6.765 -0.808 1.00 0.00 C ATOM 63 CG LYS A 4 58.187 6.299 -1.624 1.00 0.00 C ATOM 64 CD LYS A 4 58.257 6.900 -3.030 1.00 0.00 C ATOM 65 CE LYS A 4 57.205 6.238 -3.922 1.00 0.00 C ATOM 66 NZ LYS A 4 57.246 6.853 -5.279 1.00 0.00 N ATOM 0 H LYS A 4 57.863 4.712 0.826 1.00 0.00 H new ATOM 0 HA LYS A 4 60.221 6.367 1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.463 7.853 -0.828 1.00 0.00 H new ATOM 0 HB3 LYS A 4 60.315 6.380 -1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.173 5.211 -1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.263 6.604 -1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.087 7.976 -2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 4 59.251 6.752 -3.451 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.393 5.167 -3.991 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.214 6.360 -3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.531 6.403 -5.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.046 7.871 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.189 6.714 -5.695 1.00 0.00 H new ATOM 80 N ARG A 5 58.092 6.869 2.679 1.00 0.00 N ATOM 81 CA ARG A 5 57.139 7.615 3.492 1.00 0.00 C ATOM 82 C ARG A 5 55.755 7.580 2.852 1.00 0.00 C ATOM 83 O ARG A 5 55.531 6.859 1.880 1.00 0.00 O ATOM 84 CB ARG A 5 57.604 9.065 3.642 1.00 0.00 C ATOM 85 CG ARG A 5 59.076 9.088 4.058 1.00 0.00 C ATOM 86 CD ARG A 5 59.528 10.535 4.264 1.00 0.00 C ATOM 87 NE ARG A 5 60.951 10.552 4.710 1.00 0.00 N ATOM 88 CZ ARG A 5 61.597 11.682 4.791 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.055 12.701 5.401 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.785 11.794 4.263 1.00 0.00 N ATOM 0 H ARG A 5 58.622 6.160 3.186 1.00 0.00 H new ATOM 0 HA ARG A 5 57.083 7.152 4.477 1.00 0.00 H new ATOM 0 HB2 ARG A 5 57.473 9.599 2.701 1.00 0.00 H new ATOM 0 HB3 ARG A 5 56.996 9.578 4.388 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.214 8.519 4.977 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.688 8.610 3.293 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.420 11.097 3.336 1.00 0.00 H new ATOM 0 HD3 ARG A 5 58.897 11.022 5.007 1.00 0.00 H new ATOM 0 HE ARG A 5 61.420 9.679 4.952 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.127 12.613 5.814 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.560 13.585 5.465 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.209 10.998 3.787 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.290 12.678 4.326 1.00 0.00 H new ATOM 104 N LYS A 6 54.832 8.364 3.398 1.00 0.00 N ATOM 105 CA LYS A 6 53.474 8.414 2.864 1.00 0.00 C ATOM 106 C LYS A 6 53.452 9.227 1.570 1.00 0.00 C ATOM 107 O LYS A 6 53.348 10.454 1.598 1.00 0.00 O ATOM 108 CB LYS A 6 52.515 9.033 3.908 1.00 0.00 C ATOM 109 CG LYS A 6 53.243 10.135 4.724 1.00 0.00 C ATOM 110 CD LYS A 6 53.914 9.533 5.984 1.00 0.00 C ATOM 111 CE LYS A 6 52.908 9.463 7.142 1.00 0.00 C ATOM 112 NZ LYS A 6 52.699 10.828 7.702 1.00 0.00 N ATOM 0 H LYS A 6 54.996 8.969 4.203 1.00 0.00 H new ATOM 0 HA LYS A 6 53.140 7.400 2.645 1.00 0.00 H new ATOM 0 HB2 LYS A 6 51.646 9.458 3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.148 8.257 4.579 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.996 10.618 4.101 1.00 0.00 H new ATOM 0 HG3 LYS A 6 52.531 10.906 5.019 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.292 8.535 5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.771 10.141 6.274 1.00 0.00 H new ATOM 0 HE2 LYS A 6 51.961 9.054 6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 6 53.277 8.792 7.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 52.276 10.754 8.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.613 11.320 7.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 52.062 11.365 7.080 1.00 0.00 H new ATOM 126 N TRP A 7 53.550 8.533 0.440 1.00 0.00 N ATOM 127 CA TRP A 7 53.541 9.196 -0.861 1.00 0.00 C ATOM 128 C TRP A 7 53.218 8.197 -1.969 1.00 0.00 C ATOM 129 O TRP A 7 52.914 8.585 -3.095 1.00 0.00 O ATOM 130 CB TRP A 7 54.904 9.840 -1.132 1.00 0.00 C ATOM 131 CG TRP A 7 54.823 10.685 -2.363 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.139 10.270 -3.613 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.405 12.075 -2.486 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.943 11.316 -4.499 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.491 12.451 -3.857 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.961 13.044 -1.551 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.149 13.746 -4.288 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.616 14.348 -1.980 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.710 14.697 -3.346 1.00 0.00 C ATOM 0 H TRP A 7 53.636 7.518 0.398 1.00 0.00 H new ATOM 0 HA TRP A 7 52.772 9.969 -0.848 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.206 10.449 -0.280 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.664 9.068 -1.257 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.488 9.282 -3.876 1.00 0.00 H new ATOM 0 HE1 TRP A 7 55.112 11.255 -5.503 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.886 12.786 -0.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.222 14.009 -5.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 53.279 15.079 -1.260 1.00 0.00 H new ATOM 0 HH2 TRP A 7 53.445 15.693 -3.668 1.00 0.00 H new ATOM 150 N LEU A 8 53.293 6.911 -1.642 1.00 0.00 N ATOM 151 CA LEU A 8 53.008 5.863 -2.623 1.00 0.00 C ATOM 152 C LEU A 8 51.520 5.883 -3.001 1.00 0.00 C ATOM 153 O LEU A 8 51.056 5.027 -3.754 1.00 0.00 O ATOM 154 CB LEU A 8 53.415 4.451 -2.088 1.00 0.00 C ATOM 155 CG LEU A 8 54.263 4.566 -0.800 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.347 4.792 0.420 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.066 3.272 -0.594 1.00 0.00 C ATOM 0 H LEU A 8 53.546 6.569 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 8 53.605 6.065 -3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.519 3.863 -1.886 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.980 3.918 -2.853 1.00 0.00 H new ATOM 0 HG LEU A 8 54.944 5.411 -0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.955 4.871 1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.779 5.712 0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.659 3.952 0.519 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.663 3.355 0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.381 2.429 -0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.725 3.113 -1.448 1.00 0.00 H new ATOM 169 N ARG A 9 50.786 6.859 -2.468 1.00 0.00 N ATOM 170 CA ARG A 9 49.356 6.988 -2.746 1.00 0.00 C ATOM 171 C ARG A 9 48.599 5.741 -2.311 1.00 0.00 C ATOM 172 O ARG A 9 47.600 5.370 -2.927 1.00 0.00 O ATOM 173 CB ARG A 9 49.111 7.238 -4.245 1.00 0.00 C ATOM 174 CG ARG A 9 49.867 8.496 -4.721 1.00 0.00 C ATOM 175 CD ARG A 9 49.045 9.760 -4.427 1.00 0.00 C ATOM 176 NE ARG A 9 49.766 10.953 -4.950 1.00 0.00 N ATOM 177 CZ ARG A 9 49.180 12.119 -4.956 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.938 12.223 -5.343 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.834 13.181 -4.572 1.00 0.00 N ATOM 0 H ARG A 9 51.158 7.572 -1.841 1.00 0.00 H new ATOM 0 HA ARG A 9 48.988 7.841 -2.176 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.438 6.372 -4.821 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.043 7.359 -4.429 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.833 8.558 -4.220 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.066 8.425 -5.790 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.062 9.684 -4.891 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.884 9.861 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 9 50.718 10.859 -5.304 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.425 11.393 -5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.480 13.134 -5.348 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.804 13.100 -4.267 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.375 14.092 -4.577 1.00 0.00 H new ATOM 193 N ARG A 10 49.064 5.099 -1.241 1.00 0.00 N ATOM 194 CA ARG A 10 48.389 3.898 -0.743 1.00 0.00 C ATOM 195 C ARG A 10 46.885 4.164 -0.635 1.00 0.00 C ATOM 196 O ARG A 10 46.148 3.979 -1.605 1.00 0.00 O ATOM 197 CB ARG A 10 48.975 3.458 0.625 1.00 0.00 C ATOM 198 CG ARG A 10 49.525 4.669 1.397 1.00 0.00 C ATOM 199 CD ARG A 10 50.035 4.228 2.780 1.00 0.00 C ATOM 200 NE ARG A 10 48.890 4.181 3.740 1.00 0.00 N ATOM 201 CZ ARG A 10 48.886 3.322 4.728 1.00 0.00 C ATOM 202 NH1 ARG A 10 47.796 2.664 5.015 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.971 3.125 5.425 1.00 0.00 N ATOM 0 H ARG A 10 49.888 5.381 -0.710 1.00 0.00 H new ATOM 0 HA ARG A 10 48.554 3.082 -1.446 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.203 2.965 1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.770 2.729 0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.335 5.132 0.833 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.745 5.422 1.512 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.506 3.247 2.710 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.795 4.922 3.138 1.00 0.00 H new ATOM 0 HE ARG A 10 48.106 4.823 3.624 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.948 2.819 4.470 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.792 1.995 5.785 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.822 3.640 5.200 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.968 2.456 6.195 1.00 0.00 H new ATOM 217 N ILE A 11 46.436 4.618 0.532 1.00 0.00 N ATOM 218 CA ILE A 11 45.020 4.930 0.732 1.00 0.00 C ATOM 219 C ILE A 11 44.791 6.420 0.503 1.00 0.00 C ATOM 220 O ILE A 11 43.651 6.886 0.481 1.00 0.00 O ATOM 221 CB ILE A 11 44.556 4.570 2.163 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.558 5.138 3.194 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.469 3.042 2.296 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.903 5.244 4.580 1.00 0.00 C ATOM 0 H ILE A 11 47.025 4.778 1.349 1.00 0.00 H new ATOM 0 HA ILE A 11 44.444 4.338 0.021 1.00 0.00 H new ATOM 0 HB ILE A 11 43.574 5.004 2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.436 4.495 3.249 1.00 0.00 H new ATOM 0 HG13 ILE A 11 45.902 6.121 2.872 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.142 2.782 3.303 1.00 0.00 H new ATOM 0 HG22 ILE A 11 43.754 2.654 1.571 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.449 2.604 2.108 1.00 0.00 H new ATOM 0 HD11 ILE A 11 45.623 5.646 5.293 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.039 5.906 4.524 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.582 4.255 4.907 1.00 0.00 H new ATOM 236 N GLY A 12 45.882 7.163 0.325 1.00 0.00 N ATOM 237 CA GLY A 12 45.776 8.589 0.092 1.00 0.00 C ATOM 238 C GLY A 12 44.979 8.875 -1.158 1.00 0.00 C ATOM 239 O GLY A 12 44.224 9.845 -1.218 1.00 0.00 O ATOM 0 H GLY A 12 46.835 6.800 0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.300 9.067 0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.772 9.021 -0.001 1.00 0.00 H new ATOM 243 N LYS A 13 45.133 8.015 -2.158 1.00 0.00 N ATOM 244 CA LYS A 13 44.398 8.182 -3.403 1.00 0.00 C ATOM 245 C LYS A 13 42.908 8.300 -3.104 1.00 0.00 C ATOM 246 O LYS A 13 42.118 8.708 -3.956 1.00 0.00 O ATOM 247 CB LYS A 13 44.648 6.984 -4.320 1.00 0.00 C ATOM 248 CG LYS A 13 43.862 7.157 -5.623 1.00 0.00 C ATOM 249 CD LYS A 13 44.365 6.155 -6.670 1.00 0.00 C ATOM 250 CE LYS A 13 44.233 4.723 -6.136 1.00 0.00 C ATOM 251 NZ LYS A 13 44.304 3.763 -7.273 1.00 0.00 N ATOM 0 H LYS A 13 45.752 7.205 -2.131 1.00 0.00 H new ATOM 0 HA LYS A 13 44.739 9.089 -3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.713 6.895 -4.536 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.346 6.063 -3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.799 7.003 -5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.977 8.175 -5.996 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.793 6.262 -7.591 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.406 6.365 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.028 4.515 -5.420 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.288 4.606 -5.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.215 2.791 -6.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.530 3.957 -7.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.217 3.869 -7.760 1.00 0.00 H new ATOM 265 N GLY A 14 42.535 7.934 -1.876 1.00 0.00 N ATOM 266 CA GLY A 14 41.145 7.987 -1.443 1.00 0.00 C ATOM 267 C GLY A 14 40.846 9.224 -0.617 1.00 0.00 C ATOM 268 O GLY A 14 39.808 9.859 -0.801 1.00 0.00 O ATOM 0 H GLY A 14 43.183 7.597 -1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.494 7.970 -2.317 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.915 7.097 -0.857 1.00 0.00 H new ATOM 272 N VAL A 15 41.752 9.567 0.310 1.00 0.00 N ATOM 273 CA VAL A 15 41.563 10.740 1.177 1.00 0.00 C ATOM 274 C VAL A 15 42.525 11.866 0.804 1.00 0.00 C ATOM 275 O VAL A 15 42.140 13.036 0.790 1.00 0.00 O ATOM 276 CB VAL A 15 41.785 10.375 2.660 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.677 9.428 3.122 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.142 9.686 2.832 1.00 0.00 C ATOM 0 H VAL A 15 42.617 9.053 0.478 1.00 0.00 H new ATOM 0 HA VAL A 15 40.537 11.078 1.032 1.00 0.00 H new ATOM 0 HB VAL A 15 41.766 11.286 3.258 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.833 9.169 4.169 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.710 9.917 3.009 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.698 8.521 2.517 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.291 9.432 3.881 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.167 8.777 2.231 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.935 10.358 2.506 1.00 0.00 H new ATOM 288 N LYS A 16 43.772 11.518 0.507 1.00 0.00 N ATOM 289 CA LYS A 16 44.761 12.529 0.145 1.00 0.00 C ATOM 290 C LYS A 16 44.339 13.252 -1.130 1.00 0.00 C ATOM 291 O LYS A 16 44.627 14.436 -1.307 1.00 0.00 O ATOM 292 CB LYS A 16 46.137 11.882 -0.054 1.00 0.00 C ATOM 293 CG LYS A 16 47.210 12.973 -0.206 1.00 0.00 C ATOM 294 CD LYS A 16 48.609 12.361 -0.051 1.00 0.00 C ATOM 295 CE LYS A 16 48.901 11.411 -1.216 1.00 0.00 C ATOM 296 NZ LYS A 16 50.358 11.098 -1.241 1.00 0.00 N ATOM 0 H LYS A 16 44.120 10.559 0.509 1.00 0.00 H new ATOM 0 HA LYS A 16 44.825 13.253 0.957 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.374 11.242 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.125 11.245 -0.939 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.119 13.450 -1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.059 13.750 0.544 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.359 13.152 -0.020 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.676 11.821 0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.322 10.494 -1.107 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.599 11.868 -2.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.561 10.453 -2.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.900 11.977 -1.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.631 10.645 -0.345 1.00 0.00 H new ATOM 310 N ILE A 17 43.647 12.536 -2.012 1.00 0.00 N ATOM 311 CA ILE A 17 43.181 13.125 -3.262 1.00 0.00 C ATOM 312 C ILE A 17 42.197 14.261 -2.973 1.00 0.00 C ATOM 313 O ILE A 17 41.702 14.919 -3.886 1.00 0.00 O ATOM 314 CB ILE A 17 42.495 12.050 -4.144 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.225 12.610 -5.557 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.178 11.608 -3.487 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.922 11.464 -6.533 1.00 0.00 C ATOM 0 H ILE A 17 43.398 11.555 -1.885 1.00 0.00 H new ATOM 0 HA ILE A 17 44.042 13.524 -3.798 1.00 0.00 H new ATOM 0 HB ILE A 17 43.156 11.188 -4.235 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.384 13.303 -5.527 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.091 13.174 -5.904 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.697 10.852 -4.108 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.385 11.190 -2.502 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.516 12.468 -3.384 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.733 11.872 -7.526 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.775 10.787 -6.575 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.042 10.919 -6.192 1.00 0.00 H new ATOM 329 N ILE A 18 41.923 14.482 -1.687 1.00 0.00 N ATOM 330 CA ILE A 18 40.998 15.533 -1.268 1.00 0.00 C ATOM 331 C ILE A 18 39.591 15.234 -1.775 1.00 0.00 C ATOM 332 O ILE A 18 39.077 15.923 -2.656 1.00 0.00 O ATOM 333 CB ILE A 18 41.436 16.921 -1.789 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.939 17.110 -1.534 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.648 18.020 -1.061 1.00 0.00 C ATOM 336 CD1 ILE A 18 43.371 18.527 -1.936 1.00 0.00 C ATOM 0 H ILE A 18 42.328 13.947 -0.919 1.00 0.00 H new ATOM 0 HA ILE A 18 41.005 15.553 -0.178 1.00 0.00 H new ATOM 0 HB ILE A 18 41.237 16.986 -2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 18 43.161 16.940 -0.481 1.00 0.00 H new ATOM 0 HG13 ILE A 18 43.507 16.374 -2.103 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.960 18.997 -1.431 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.582 17.886 -1.244 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.842 17.959 0.010 1.00 0.00 H new ATOM 0 HD11 ILE A 18 44.438 18.648 -1.750 1.00 0.00 H new ATOM 0 HD12 ILE A 18 43.167 18.683 -2.995 1.00 0.00 H new ATOM 0 HD13 ILE A 18 42.815 19.257 -1.348 1.00 0.00 H new ATOM 348 N GLY A 19 38.973 14.201 -1.208 1.00 0.00 N ATOM 349 CA GLY A 19 37.628 13.816 -1.602 1.00 0.00 C ATOM 350 C GLY A 19 36.579 14.728 -0.998 1.00 0.00 C ATOM 351 O GLY A 19 35.430 14.746 -1.440 1.00 0.00 O ATOM 0 H GLY A 19 39.383 13.620 -0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.547 13.840 -2.689 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.439 12.789 -1.291 1.00 0.00 H new ATOM 355 N GLY A 20 36.976 15.489 0.019 1.00 0.00 N ATOM 356 CA GLY A 20 36.061 16.402 0.679 1.00 0.00 C ATOM 357 C GLY A 20 35.095 15.675 1.594 1.00 0.00 C ATOM 358 O GLY A 20 34.396 16.297 2.394 1.00 0.00 O ATOM 0 H GLY A 20 37.923 15.488 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.630 17.130 1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 20 35.500 16.959 -0.072 1.00 0.00 H new ATOM 362 N ALA A 21 35.060 14.350 1.478 1.00 0.00 N ATOM 363 CA ALA A 21 34.171 13.541 2.308 1.00 0.00 C ATOM 364 C ALA A 21 34.729 13.418 3.721 1.00 0.00 C ATOM 365 O ALA A 21 34.329 12.536 4.482 1.00 0.00 O ATOM 366 CB ALA A 21 34.009 12.160 1.692 1.00 0.00 C ATOM 0 H ALA A 21 35.632 13.817 0.823 1.00 0.00 H new ATOM 0 HA ALA A 21 33.198 14.029 2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.345 11.560 2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.583 12.255 0.693 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.983 11.674 1.627 1.00 0.00 H new ATOM 372 N ALA A 22 35.655 14.307 4.066 1.00 0.00 N ATOM 373 CA ALA A 22 36.266 14.293 5.392 1.00 0.00 C ATOM 374 C ALA A 22 36.938 15.633 5.679 1.00 0.00 C ATOM 375 O ALA A 22 36.723 16.232 6.733 1.00 0.00 O ATOM 376 CB ALA A 22 37.290 13.172 5.477 1.00 0.00 C ATOM 0 H ALA A 22 35.998 15.043 3.449 1.00 0.00 H new ATOM 0 HA ALA A 22 35.487 14.125 6.136 1.00 0.00 H new ATOM 0 HB1 ALA A 22 37.742 13.167 6.469 1.00 0.00 H new ATOM 0 HB2 ALA A 22 36.798 12.216 5.297 1.00 0.00 H new ATOM 0 HB3 ALA A 22 38.064 13.329 4.726 1.00 0.00 H new ATOM 382 N LEU A 23 37.748 16.099 4.732 1.00 0.00 N ATOM 383 CA LEU A 23 38.446 17.373 4.890 1.00 0.00 C ATOM 384 C LEU A 23 37.506 18.537 4.583 1.00 0.00 C ATOM 385 O LEU A 23 37.693 19.257 3.601 1.00 0.00 O ATOM 386 CB LEU A 23 39.660 17.422 3.951 1.00 0.00 C ATOM 387 CG LEU A 23 40.383 16.069 3.961 1.00 0.00 C ATOM 388 CD1 LEU A 23 41.661 16.176 3.124 1.00 0.00 C ATOM 389 CD2 LEU A 23 40.744 15.678 5.401 1.00 0.00 C ATOM 0 H LEU A 23 37.937 15.618 3.853 1.00 0.00 H new ATOM 0 HA LEU A 23 38.785 17.460 5.922 1.00 0.00 H new ATOM 0 HB2 LEU A 23 39.338 17.664 2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 23 40.343 18.211 4.266 1.00 0.00 H new ATOM 0 HG LEU A 23 39.728 15.306 3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.179 15.217 3.127 1.00 0.00 H new ATOM 0 HD12 LEU A 23 41.404 16.446 2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 23 42.311 16.941 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 23 41.257 14.716 5.399 1.00 0.00 H new ATOM 0 HD22 LEU A 23 41.397 16.437 5.831 1.00 0.00 H new ATOM 0 HD23 LEU A 23 39.834 15.603 5.997 1.00 0.00 H new ATOM 401 N ASP A 24 36.495 18.713 5.427 1.00 0.00 N ATOM 402 CA ASP A 24 35.532 19.792 5.235 1.00 0.00 C ATOM 403 C ASP A 24 34.622 19.922 6.452 1.00 0.00 C ATOM 404 O ASP A 24 34.095 20.998 6.733 1.00 0.00 O ATOM 405 CB ASP A 24 34.686 19.520 3.989 1.00 0.00 C ATOM 406 CG ASP A 24 33.726 20.689 3.758 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.135 21.651 3.130 1.00 0.00 O ATOM 408 OD2 ASP A 24 32.598 20.601 4.214 1.00 0.00 O ATOM 0 H ASP A 24 36.321 18.128 6.244 1.00 0.00 H new ATOM 0 HA ASP A 24 36.081 20.725 5.106 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.331 19.388 3.120 1.00 0.00 H new ATOM 0 HB3 ASP A 24 34.125 18.594 4.113 1.00 0.00 H new ATOM 413 N HIS A 25 34.442 18.818 7.170 1.00 0.00 N ATOM 414 CA HIS A 25 33.592 18.820 8.355 1.00 0.00 C ATOM 415 C HIS A 25 34.140 19.775 9.411 1.00 0.00 C ATOM 416 O HIS A 25 33.632 20.883 9.583 1.00 0.00 O ATOM 417 CB HIS A 25 33.503 17.408 8.938 1.00 0.00 C ATOM 418 CG HIS A 25 32.962 16.468 7.896 1.00 0.00 C ATOM 419 ND1 HIS A 25 33.484 15.199 7.703 1.00 0.00 N ATOM 420 CD2 HIS A 25 31.945 16.598 6.982 1.00 0.00 C ATOM 421 CE1 HIS A 25 32.786 14.620 6.708 1.00 0.00 C ATOM 422 NE2 HIS A 25 31.836 15.430 6.233 1.00 0.00 N ATOM 0 H HIS A 25 34.870 17.917 6.954 1.00 0.00 H new ATOM 0 HA HIS A 25 32.597 19.156 8.062 1.00 0.00 H new ATOM 0 HB2 HIS A 25 34.488 17.076 9.266 1.00 0.00 H new ATOM 0 HB3 HIS A 25 32.857 17.406 9.816 1.00 0.00 H new ATOM 0 HD2 HIS A 25 31.324 17.474 6.863 1.00 0.00 H new ATOM 0 HE1 HIS A 25 32.972 13.622 6.339 1.00 0.00 H new ATOM 0 HE2 HIS A 25 31.173 15.235 5.483 1.00 0.00 H new ATOM 430 N LEU A 26 35.180 19.339 10.114 1.00 0.00 N ATOM 431 CA LEU A 26 35.789 20.163 11.154 1.00 0.00 C ATOM 432 C LEU A 26 34.718 20.666 12.121 1.00 0.00 C ATOM 433 O LEU A 26 34.373 21.848 12.121 1.00 0.00 O ATOM 434 CB LEU A 26 36.523 21.357 10.514 1.00 0.00 C ATOM 435 CG LEU A 26 37.883 20.910 9.961 1.00 0.00 C ATOM 436 CD1 LEU A 26 37.693 19.764 8.958 1.00 0.00 C ATOM 437 CD2 LEU A 26 38.556 22.097 9.263 1.00 0.00 C ATOM 0 H LEU A 26 35.617 18.426 9.985 1.00 0.00 H new ATOM 0 HA LEU A 26 36.507 19.559 11.708 1.00 0.00 H new ATOM 0 HB2 LEU A 26 35.917 21.778 9.712 1.00 0.00 H new ATOM 0 HB3 LEU A 26 36.664 22.145 11.254 1.00 0.00 H new ATOM 0 HG LEU A 26 38.509 20.560 10.782 1.00 0.00 H new ATOM 0 HD11 LEU A 26 38.664 19.454 8.571 1.00 0.00 H new ATOM 0 HD12 LEU A 26 37.215 18.921 9.456 1.00 0.00 H new ATOM 0 HD13 LEU A 26 37.065 20.102 8.134 1.00 0.00 H new ATOM 0 HD21 LEU A 26 39.523 21.786 8.868 1.00 0.00 H new ATOM 0 HD22 LEU A 26 37.924 22.444 8.445 1.00 0.00 H new ATOM 0 HD23 LEU A 26 38.700 22.906 9.979 1.00 0.00 H new TER 449 LEU A 26