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+ -109:sc= 0.0495 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -129:sc= -0.319 (180deg=-0.501) USER MOD Single : A 6 LYS NZ :NH3+ 160:sc= -0.0183 (180deg=-0.374) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= -0.0608 (180deg=-0.652) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.147 0.144 -4.631 1.00 0.00 N ATOM 2 CA GLY A 1 62.673 0.963 -3.555 1.00 0.00 C ATOM 3 C GLY A 1 61.718 2.076 -3.171 1.00 0.00 C ATOM 4 O GLY A 1 60.921 2.533 -3.990 1.00 0.00 O ATOM 0 H1 GLY A 1 61.883 -0.791 -4.259 1.00 0.00 H new ATOM 0 H2 GLY A 1 61.308 0.604 -5.039 1.00 0.00 H new ATOM 0 H3 GLY A 1 62.872 0.031 -5.368 1.00 0.00 H new ATOM 0 HA2 GLY A 1 62.869 0.337 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 1 63.627 1.393 -3.859 1.00 0.00 H new ATOM 10 N ARG A 2 61.798 2.513 -1.917 1.00 0.00 N ATOM 11 CA ARG A 2 60.929 3.580 -1.434 1.00 0.00 C ATOM 12 C ARG A 2 61.101 4.835 -2.283 1.00 0.00 C ATOM 13 O ARG A 2 62.084 5.564 -2.140 1.00 0.00 O ATOM 14 CB ARG A 2 61.257 3.896 0.027 1.00 0.00 C ATOM 15 CG ARG A 2 61.032 2.647 0.881 1.00 0.00 C ATOM 16 CD ARG A 2 61.563 2.890 2.295 1.00 0.00 C ATOM 17 NE ARG A 2 61.421 1.642 3.097 1.00 0.00 N ATOM 18 CZ ARG A 2 61.736 1.641 4.364 1.00 0.00 C ATOM 19 NH1 ARG A 2 61.361 0.652 5.129 1.00 0.00 N ATOM 20 NH2 ARG A 2 62.427 2.628 4.867 1.00 0.00 N ATOM 0 H ARG A 2 62.450 2.148 -1.223 1.00 0.00 H new ATOM 0 HA ARG A 2 59.894 3.246 -1.509 1.00 0.00 H new ATOM 0 HB2 ARG A 2 62.291 4.228 0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.628 4.712 0.384 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.970 2.405 0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 2 61.538 1.792 0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.609 3.193 2.256 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.013 3.704 2.767 1.00 0.00 H new ATOM 0 HE ARG A 2 61.078 0.789 2.656 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.822 -0.120 4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 2 61.607 0.651 6.119 1.00 0.00 H new ATOM 0 HH21 ARG A 2 62.721 3.401 4.270 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.673 2.626 5.857 1.00 0.00 H new ATOM 34 N ARG A 3 60.140 5.079 -3.170 1.00 0.00 N ATOM 35 CA ARG A 3 60.194 6.247 -4.043 1.00 0.00 C ATOM 36 C ARG A 3 59.872 7.519 -3.262 1.00 0.00 C ATOM 37 O ARG A 3 60.452 8.576 -3.514 1.00 0.00 O ATOM 38 CB ARG A 3 59.192 6.081 -5.196 1.00 0.00 C ATOM 39 CG ARG A 3 59.462 7.127 -6.304 1.00 0.00 C ATOM 40 CD ARG A 3 60.546 6.628 -7.273 1.00 0.00 C ATOM 41 NE ARG A 3 60.650 7.572 -8.422 1.00 0.00 N ATOM 42 CZ ARG A 3 60.907 8.833 -8.210 1.00 0.00 C ATOM 43 NH1 ARG A 3 60.033 9.742 -8.547 1.00 0.00 N ATOM 44 NH2 ARG A 3 62.037 9.186 -7.659 1.00 0.00 N ATOM 0 H ARG A 3 59.320 4.488 -3.303 1.00 0.00 H new ATOM 0 HA ARG A 3 61.203 6.332 -4.446 1.00 0.00 H new ATOM 0 HB2 ARG A 3 59.269 5.076 -5.610 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.175 6.194 -4.821 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.542 7.328 -6.853 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.776 8.068 -5.853 1.00 0.00 H new ATOM 0 HD2 ARG A 3 61.504 6.555 -6.759 1.00 0.00 H new ATOM 0 HD3 ARG A 3 60.299 5.628 -7.630 1.00 0.00 H new ATOM 0 HE ARG A 3 60.520 7.232 -9.375 1.00 0.00 H new ATOM 0 HH11 ARG A 3 59.150 9.466 -8.976 1.00 0.00 H new ATOM 0 HH12 ARG A 3 60.233 10.728 -8.381 1.00 0.00 H new ATOM 0 HH21 ARG A 3 62.719 8.475 -7.394 1.00 0.00 H new ATOM 0 HH22 ARG A 3 62.237 10.172 -7.493 1.00 0.00 H new ATOM 58 N LYS A 4 58.942 7.411 -2.312 1.00 0.00 N ATOM 59 CA LYS A 4 58.540 8.559 -1.492 1.00 0.00 C ATOM 60 C LYS A 4 58.201 8.110 -0.074 1.00 0.00 C ATOM 61 O LYS A 4 57.122 8.404 0.439 1.00 0.00 O ATOM 62 CB LYS A 4 57.320 9.244 -2.114 1.00 0.00 C ATOM 63 CG LYS A 4 57.549 9.436 -3.614 1.00 0.00 C ATOM 64 CD LYS A 4 56.428 10.299 -4.196 1.00 0.00 C ATOM 65 CE LYS A 4 56.591 10.393 -5.715 1.00 0.00 C ATOM 66 NZ LYS A 4 56.318 9.062 -6.327 1.00 0.00 N ATOM 0 H LYS A 4 58.453 6.544 -2.090 1.00 0.00 H new ATOM 0 HA LYS A 4 59.372 9.262 -1.452 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.427 8.642 -1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.148 10.208 -1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.515 9.911 -3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.575 8.468 -4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.458 9.868 -3.950 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.455 11.295 -3.754 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.906 11.139 -6.120 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.601 10.719 -5.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.101 8.805 -6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.230 8.347 -5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 55.432 9.105 -6.870 1.00 0.00 H new ATOM 80 N ARG A 5 59.131 7.397 0.555 1.00 0.00 N ATOM 81 CA ARG A 5 58.918 6.913 1.917 1.00 0.00 C ATOM 82 C ARG A 5 57.573 6.201 2.030 1.00 0.00 C ATOM 83 O ARG A 5 57.458 5.019 1.707 1.00 0.00 O ATOM 84 CB ARG A 5 58.965 8.085 2.901 1.00 0.00 C ATOM 85 CG ARG A 5 60.390 8.637 2.977 1.00 0.00 C ATOM 86 CD ARG A 5 60.440 9.779 3.994 1.00 0.00 C ATOM 87 NE ARG A 5 59.483 10.846 3.590 1.00 0.00 N ATOM 88 CZ ARG A 5 59.306 11.889 4.355 1.00 0.00 C ATOM 89 NH1 ARG A 5 59.160 13.072 3.823 1.00 0.00 N ATOM 90 NH2 ARG A 5 59.276 11.749 5.653 1.00 0.00 N ATOM 0 H ARG A 5 60.031 7.143 0.149 1.00 0.00 H new ATOM 0 HA ARG A 5 59.710 6.205 2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.278 8.868 2.582 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.638 7.757 3.888 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.083 7.847 3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.706 8.994 1.997 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.188 9.407 4.987 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.450 10.185 4.052 1.00 0.00 H new ATOM 0 HE ARG A 5 58.965 10.762 2.715 1.00 0.00 H new ATOM 0 HH11 ARG A 5 59.184 13.182 2.809 1.00 0.00 H new ATOM 0 HH12 ARG A 5 59.022 13.887 4.421 1.00 0.00 H new ATOM 0 HH21 ARG A 5 59.391 10.825 6.069 1.00 0.00 H new ATOM 0 HH22 ARG A 5 59.138 12.564 6.251 1.00 0.00 H new ATOM 104 N LYS A 6 56.556 6.930 2.494 1.00 0.00 N ATOM 105 CA LYS A 6 55.212 6.368 2.654 1.00 0.00 C ATOM 106 C LYS A 6 54.156 7.430 2.357 1.00 0.00 C ATOM 107 O LYS A 6 53.468 7.905 3.261 1.00 0.00 O ATOM 108 CB LYS A 6 55.030 5.847 4.083 1.00 0.00 C ATOM 109 CG LYS A 6 56.251 5.016 4.486 1.00 0.00 C ATOM 110 CD LYS A 6 55.986 4.335 5.829 1.00 0.00 C ATOM 111 CE LYS A 6 57.255 3.620 6.298 1.00 0.00 C ATOM 112 NZ LYS A 6 58.282 4.631 6.680 1.00 0.00 N ATOM 0 H LYS A 6 56.637 7.910 2.765 1.00 0.00 H new ATOM 0 HA LYS A 6 55.093 5.543 1.952 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.902 6.682 4.772 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.127 5.240 4.147 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.462 4.267 3.722 1.00 0.00 H new ATOM 0 HG3 LYS A 6 57.131 5.655 4.558 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.678 5.074 6.569 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.168 3.621 5.732 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.029 2.976 7.148 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.638 2.978 5.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 58.991 4.189 7.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 58.748 4.993 5.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 57.824 5.417 7.184 1.00 0.00 H new ATOM 126 N TRP A 7 54.035 7.797 1.083 1.00 0.00 N ATOM 127 CA TRP A 7 53.063 8.805 0.668 1.00 0.00 C ATOM 128 C TRP A 7 52.760 8.668 -0.821 1.00 0.00 C ATOM 129 O TRP A 7 52.122 9.536 -1.418 1.00 0.00 O ATOM 130 CB TRP A 7 53.607 10.209 0.950 1.00 0.00 C ATOM 131 CG TRP A 7 53.679 10.435 2.426 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.773 10.216 3.194 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.638 10.920 3.323 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.472 10.536 4.507 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.171 10.974 4.643 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.290 11.316 3.126 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.394 11.406 5.732 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.504 11.752 4.218 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.057 11.797 5.519 1.00 0.00 C ATOM 0 H TRP A 7 54.596 7.413 0.323 1.00 0.00 H new ATOM 0 HA TRP A 7 52.145 8.652 1.235 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.596 10.322 0.507 1.00 0.00 H new ATOM 0 HB3 TRP A 7 52.964 10.958 0.489 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.726 9.851 2.840 1.00 0.00 H new ATOM 0 HE1 TRP A 7 55.132 10.457 5.280 1.00 0.00 H new ATOM 0 HE3 TRP A 7 50.861 11.284 2.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.819 11.438 6.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.479 12.051 4.058 1.00 0.00 H new ATOM 0 HH2 TRP A 7 50.454 12.131 6.350 1.00 0.00 H new ATOM 150 N LEU A 8 53.227 7.574 -1.414 1.00 0.00 N ATOM 151 CA LEU A 8 53.007 7.333 -2.837 1.00 0.00 C ATOM 152 C LEU A 8 51.522 7.504 -3.182 1.00 0.00 C ATOM 153 O LEU A 8 51.129 8.506 -3.777 1.00 0.00 O ATOM 154 CB LEU A 8 53.508 5.914 -3.245 1.00 0.00 C ATOM 155 CG LEU A 8 54.545 5.379 -2.222 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.824 4.698 -1.040 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.470 4.358 -2.903 1.00 0.00 C ATOM 0 H LEU A 8 53.756 6.845 -0.936 1.00 0.00 H new ATOM 0 HA LEU A 8 53.581 8.067 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.663 5.228 -3.305 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.957 5.954 -4.237 1.00 0.00 H new ATOM 0 HG LEU A 8 55.134 6.218 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.562 4.327 -0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.175 5.420 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.225 3.865 -1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 8 56.196 3.986 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.877 3.526 -3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.994 4.837 -3.730 1.00 0.00 H new ATOM 169 N ARG A 9 50.710 6.518 -2.803 1.00 0.00 N ATOM 170 CA ARG A 9 49.272 6.557 -3.074 1.00 0.00 C ATOM 171 C ARG A 9 48.544 5.603 -2.125 1.00 0.00 C ATOM 172 O ARG A 9 47.398 5.228 -2.369 1.00 0.00 O ATOM 173 CB ARG A 9 49.011 6.157 -4.557 1.00 0.00 C ATOM 174 CG ARG A 9 48.619 7.383 -5.412 1.00 0.00 C ATOM 175 CD ARG A 9 47.137 7.715 -5.214 1.00 0.00 C ATOM 176 NE ARG A 9 46.771 8.871 -6.086 1.00 0.00 N ATOM 177 CZ ARG A 9 45.526 9.075 -6.421 1.00 0.00 C ATOM 178 NH1 ARG A 9 45.044 8.525 -7.502 1.00 0.00 N ATOM 179 NH2 ARG A 9 44.765 9.828 -5.676 1.00 0.00 N ATOM 0 H ARG A 9 51.022 5.683 -2.308 1.00 0.00 H new ATOM 0 HA ARG A 9 48.895 7.567 -2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.905 5.693 -4.973 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.216 5.413 -4.600 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.231 8.240 -5.133 1.00 0.00 H new ATOM 0 HG3 ARG A 9 48.816 7.179 -6.465 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.522 6.849 -5.461 1.00 0.00 H new ATOM 0 HD3 ARG A 9 46.943 7.957 -4.169 1.00 0.00 H new ATOM 0 HE ARG A 9 47.497 9.504 -6.421 1.00 0.00 H new ATOM 0 HH11 ARG A 9 45.640 7.936 -8.084 1.00 0.00 H new ATOM 0 HH12 ARG A 9 44.071 8.684 -7.765 1.00 0.00 H new ATOM 0 HH21 ARG A 9 45.143 10.258 -4.831 1.00 0.00 H new ATOM 0 HH22 ARG A 9 43.792 9.987 -5.938 1.00 0.00 H new ATOM 193 N ARG A 10 49.216 5.217 -1.041 1.00 0.00 N ATOM 194 CA ARG A 10 48.615 4.309 -0.067 1.00 0.00 C ATOM 195 C ARG A 10 47.183 4.749 0.262 1.00 0.00 C ATOM 196 O ARG A 10 46.226 4.300 -0.370 1.00 0.00 O ATOM 197 CB ARG A 10 49.474 4.267 1.218 1.00 0.00 C ATOM 198 CG ARG A 10 50.125 5.650 1.467 1.00 0.00 C ATOM 199 CD ARG A 10 50.457 5.822 2.958 1.00 0.00 C ATOM 200 NE ARG A 10 50.916 7.216 3.208 1.00 0.00 N ATOM 201 CZ ARG A 10 51.032 7.657 4.430 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.498 6.874 5.364 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.679 8.880 4.719 1.00 0.00 N ATOM 0 H ARG A 10 50.165 5.515 -0.817 1.00 0.00 H new ATOM 0 HA ARG A 10 48.577 3.308 -0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.854 3.989 2.070 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.247 3.504 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.033 5.745 0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.449 6.441 1.144 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.578 5.603 3.565 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.232 5.114 3.253 1.00 0.00 H new ATOM 0 HE ARG A 10 51.140 7.827 2.423 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.771 5.918 5.138 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.589 7.218 6.320 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.312 9.491 3.989 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.770 9.225 5.675 1.00 0.00 H new ATOM 217 N ILE A 11 47.046 5.628 1.252 1.00 0.00 N ATOM 218 CA ILE A 11 45.735 6.129 1.663 1.00 0.00 C ATOM 219 C ILE A 11 45.360 7.367 0.852 1.00 0.00 C ATOM 220 O ILE A 11 44.194 7.751 0.793 1.00 0.00 O ATOM 221 CB ILE A 11 45.738 6.491 3.164 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.311 6.851 3.611 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.678 7.679 3.411 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.262 7.026 5.134 1.00 0.00 C ATOM 0 H ILE A 11 47.827 6.009 1.786 1.00 0.00 H new ATOM 0 HA ILE A 11 45.003 5.341 1.484 1.00 0.00 H new ATOM 0 HB ILE A 11 46.089 5.635 3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.990 7.770 3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.618 6.068 3.305 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.676 7.930 4.472 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.689 7.413 3.103 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.337 8.539 2.834 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.247 7.281 5.439 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.563 6.096 5.617 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.941 7.825 5.430 1.00 0.00 H new ATOM 236 N GLY A 12 46.356 7.985 0.223 1.00 0.00 N ATOM 237 CA GLY A 12 46.112 9.170 -0.581 1.00 0.00 C ATOM 238 C GLY A 12 45.015 8.941 -1.598 1.00 0.00 C ATOM 239 O GLY A 12 44.159 9.798 -1.805 1.00 0.00 O ATOM 0 H GLY A 12 47.330 7.685 0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.838 10.001 0.069 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.030 9.457 -1.094 1.00 0.00 H new ATOM 243 N LYS A 13 45.027 7.771 -2.228 1.00 0.00 N ATOM 244 CA LYS A 13 44.004 7.439 -3.218 1.00 0.00 C ATOM 245 C LYS A 13 42.613 7.768 -2.673 1.00 0.00 C ATOM 246 O LYS A 13 41.643 7.866 -3.424 1.00 0.00 O ATOM 247 CB LYS A 13 44.081 5.949 -3.560 1.00 0.00 C ATOM 248 CG LYS A 13 42.988 5.594 -4.572 1.00 0.00 C ATOM 249 CD LYS A 13 43.241 4.189 -5.132 1.00 0.00 C ATOM 250 CE LYS A 13 43.227 3.157 -3.995 1.00 0.00 C ATOM 251 NZ LYS A 13 42.990 1.799 -4.562 1.00 0.00 N ATOM 0 H LYS A 13 45.725 7.043 -2.075 1.00 0.00 H new ATOM 0 HA LYS A 13 44.181 8.029 -4.117 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.062 5.711 -3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.961 5.352 -2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.009 5.635 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.978 6.323 -5.382 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.477 3.940 -5.869 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.202 4.162 -5.646 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.175 3.178 -3.458 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.447 3.404 -3.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.980 1.099 -3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.075 1.784 -5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.749 1.566 -5.233 1.00 0.00 H new ATOM 265 N GLY A 14 42.535 7.934 -1.353 1.00 0.00 N ATOM 266 CA GLY A 14 41.279 8.249 -0.684 1.00 0.00 C ATOM 267 C GLY A 14 41.145 9.728 -0.373 1.00 0.00 C ATOM 268 O GLY A 14 40.078 10.310 -0.564 1.00 0.00 O ATOM 0 H GLY A 14 43.334 7.854 -0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.446 7.936 -1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.210 7.678 0.242 1.00 0.00 H new ATOM 272 N VAL A 15 42.230 10.345 0.118 1.00 0.00 N ATOM 273 CA VAL A 15 42.211 11.776 0.465 1.00 0.00 C ATOM 274 C VAL A 15 42.980 12.602 -0.567 1.00 0.00 C ATOM 275 O VAL A 15 42.540 13.683 -0.957 1.00 0.00 O ATOM 276 CB VAL A 15 42.831 12.017 1.859 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.906 11.438 2.931 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.199 11.335 1.954 1.00 0.00 C ATOM 0 H VAL A 15 43.124 9.882 0.283 1.00 0.00 H new ATOM 0 HA VAL A 15 41.167 12.090 0.474 1.00 0.00 H new ATOM 0 HB VAL A 15 42.954 13.089 2.012 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.341 11.606 3.916 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.933 11.927 2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.784 10.367 2.767 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.626 11.512 2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.083 10.263 1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.863 11.744 1.193 1.00 0.00 H new ATOM 288 N LYS A 16 44.125 12.092 -1.003 1.00 0.00 N ATOM 289 CA LYS A 16 44.938 12.799 -1.987 1.00 0.00 C ATOM 290 C LYS A 16 44.191 12.929 -3.312 1.00 0.00 C ATOM 291 O LYS A 16 44.397 13.885 -4.058 1.00 0.00 O ATOM 292 CB LYS A 16 46.254 12.052 -2.213 1.00 0.00 C ATOM 293 CG LYS A 16 47.179 12.901 -3.087 1.00 0.00 C ATOM 294 CD LYS A 16 48.541 12.214 -3.206 1.00 0.00 C ATOM 295 CE LYS A 16 49.518 13.138 -3.935 1.00 0.00 C ATOM 296 NZ LYS A 16 48.912 13.591 -5.219 1.00 0.00 N ATOM 0 H LYS A 16 44.510 11.199 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 16 45.148 13.797 -1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.733 11.840 -1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.062 11.092 -2.693 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.740 13.036 -4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.297 13.894 -2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.925 11.971 -2.215 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.440 11.274 -3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.756 13.998 -3.310 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.455 12.615 -4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.662 13.923 -5.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.404 12.799 -5.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.246 14.368 -5.034 1.00 0.00 H new ATOM 310 N ILE A 17 43.325 11.960 -3.599 1.00 0.00 N ATOM 311 CA ILE A 17 42.554 11.972 -4.840 1.00 0.00 C ATOM 312 C ILE A 17 41.959 13.356 -5.105 1.00 0.00 C ATOM 313 O ILE A 17 41.652 13.702 -6.247 1.00 0.00 O ATOM 314 CB ILE A 17 41.411 10.939 -4.784 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.730 10.854 -6.158 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.387 11.352 -3.719 1.00 0.00 C ATOM 317 CD1 ILE A 17 39.695 9.722 -6.166 1.00 0.00 C ATOM 0 H ILE A 17 43.140 11.161 -2.993 1.00 0.00 H new ATOM 0 HA ILE A 17 43.238 11.715 -5.649 1.00 0.00 H new ATOM 0 HB ILE A 17 41.819 9.963 -4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.245 11.802 -6.391 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.477 10.679 -6.932 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.582 10.618 -3.684 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.875 11.402 -2.745 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.976 12.330 -3.969 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.219 9.671 -7.145 1.00 0.00 H new ATOM 0 HD12 ILE A 17 40.190 8.775 -5.954 1.00 0.00 H new ATOM 0 HD13 ILE A 17 38.939 9.915 -5.404 1.00 0.00 H new ATOM 329 N ILE A 18 41.803 14.149 -4.046 1.00 0.00 N ATOM 330 CA ILE A 18 41.246 15.495 -4.183 1.00 0.00 C ATOM 331 C ILE A 18 41.645 16.362 -2.989 1.00 0.00 C ATOM 332 O ILE A 18 42.070 17.504 -3.156 1.00 0.00 O ATOM 333 CB ILE A 18 39.702 15.441 -4.288 1.00 0.00 C ATOM 334 CG1 ILE A 18 39.134 16.836 -4.626 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.104 14.959 -2.960 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.553 17.276 -6.046 1.00 0.00 C ATOM 0 H ILE A 18 42.052 13.887 -3.092 1.00 0.00 H new ATOM 0 HA ILE A 18 41.648 15.934 -5.096 1.00 0.00 H new ATOM 0 HB ILE A 18 39.435 14.746 -5.084 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.047 16.817 -4.554 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.489 17.564 -3.896 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.018 14.924 -3.042 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.483 13.963 -2.730 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.386 15.647 -2.163 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.139 18.262 -6.258 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.640 17.318 -6.108 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.175 16.559 -6.775 1.00 0.00 H new ATOM 348 N GLY A 19 41.504 15.811 -1.783 1.00 0.00 N ATOM 349 CA GLY A 19 41.852 16.540 -0.571 1.00 0.00 C ATOM 350 C GLY A 19 41.089 16.028 0.635 1.00 0.00 C ATOM 351 O GLY A 19 41.173 16.600 1.722 1.00 0.00 O ATOM 0 H GLY A 19 41.153 14.867 -1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 19 42.923 16.450 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 19 41.640 17.600 -0.711 1.00 0.00 H new ATOM 355 N GLY A 20 40.341 14.946 0.442 1.00 0.00 N ATOM 356 CA GLY A 20 39.562 14.365 1.522 1.00 0.00 C ATOM 357 C GLY A 20 38.297 15.153 1.798 1.00 0.00 C ATOM 358 O GLY A 20 37.403 14.684 2.502 1.00 0.00 O ATOM 0 H GLY A 20 40.260 14.458 -0.450 1.00 0.00 H new ATOM 0 HA2 GLY A 20 39.301 13.338 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 20 40.169 14.326 2.426 1.00 0.00 H new ATOM 362 N ALA A 21 38.222 16.356 1.237 1.00 0.00 N ATOM 363 CA ALA A 21 37.050 17.203 1.431 1.00 0.00 C ATOM 364 C ALA A 21 35.792 16.480 0.965 1.00 0.00 C ATOM 365 O ALA A 21 34.922 16.145 1.770 1.00 0.00 O ATOM 366 CB ALA A 21 37.219 18.502 0.659 1.00 0.00 C ATOM 0 H ALA A 21 38.950 16.763 0.650 1.00 0.00 H new ATOM 0 HA ALA A 21 36.950 17.428 2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 21 36.341 19.130 0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.105 19.026 1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 21 37.332 18.282 -0.403 1.00 0.00 H new ATOM 372 N ALA A 22 35.702 16.238 -0.339 1.00 0.00 N ATOM 373 CA ALA A 22 34.547 15.549 -0.901 1.00 0.00 C ATOM 374 C ALA A 22 34.402 14.164 -0.279 1.00 0.00 C ATOM 375 O ALA A 22 33.307 13.758 0.108 1.00 0.00 O ATOM 376 CB ALA A 22 34.700 15.428 -2.409 1.00 0.00 C ATOM 0 H ALA A 22 36.410 16.507 -1.022 1.00 0.00 H new ATOM 0 HA ALA A 22 33.651 16.128 -0.678 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.833 14.912 -2.822 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.774 16.423 -2.848 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.603 14.862 -2.639 1.00 0.00 H new ATOM 382 N LEU A 23 35.518 13.445 -0.185 1.00 0.00 N ATOM 383 CA LEU A 23 35.510 12.104 0.393 1.00 0.00 C ATOM 384 C LEU A 23 35.435 12.192 1.916 1.00 0.00 C ATOM 385 O LEU A 23 35.264 13.274 2.476 1.00 0.00 O ATOM 386 CB LEU A 23 36.783 11.344 -0.027 1.00 0.00 C ATOM 387 CG LEU A 23 36.690 10.851 -1.491 1.00 0.00 C ATOM 388 CD1 LEU A 23 35.755 9.628 -1.608 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.188 11.982 -2.404 1.00 0.00 C ATOM 0 H LEU A 23 36.434 13.766 -0.499 1.00 0.00 H new ATOM 0 HA LEU A 23 34.636 11.565 0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.650 11.995 0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.936 10.492 0.636 1.00 0.00 H new ATOM 0 HG LEU A 23 37.689 10.551 -1.808 1.00 0.00 H new ATOM 0 HD11 LEU A 23 35.709 9.303 -2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.139 8.816 -0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.756 9.900 -1.268 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.128 11.621 -3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.201 12.305 -2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.880 12.823 -2.355 1.00 0.00 H new ATOM 401 N ASP A 24 35.562 11.046 2.578 1.00 0.00 N ATOM 402 CA ASP A 24 35.505 11.006 4.036 1.00 0.00 C ATOM 403 C ASP A 24 34.203 11.625 4.537 1.00 0.00 C ATOM 404 O ASP A 24 34.018 11.818 5.739 1.00 0.00 O ATOM 405 CB ASP A 24 36.695 11.765 4.628 1.00 0.00 C ATOM 406 CG ASP A 24 37.995 11.233 4.021 1.00 0.00 C ATOM 407 OD1 ASP A 24 37.916 10.480 3.063 1.00 0.00 O ATOM 408 OD2 ASP A 24 39.048 11.587 4.524 1.00 0.00 O ATOM 0 H ASP A 24 35.704 10.139 2.133 1.00 0.00 H new ATOM 0 HA ASP A 24 35.546 9.964 4.354 1.00 0.00 H new ATOM 0 HB2 ASP A 24 36.597 12.831 4.425 1.00 0.00 H new ATOM 0 HB3 ASP A 24 36.712 11.647 5.711 1.00 0.00 H new ATOM 413 N HIS A 25 33.301 11.934 3.603 1.00 0.00 N ATOM 414 CA HIS A 25 32.008 12.534 3.944 1.00 0.00 C ATOM 415 C HIS A 25 30.902 11.484 3.888 1.00 0.00 C ATOM 416 O HIS A 25 30.392 11.162 2.814 1.00 0.00 O ATOM 417 CB HIS A 25 31.688 13.660 2.959 1.00 0.00 C ATOM 418 CG HIS A 25 30.411 14.340 3.371 1.00 0.00 C ATOM 419 ND1 HIS A 25 29.205 14.098 2.734 1.00 0.00 N ATOM 420 CD2 HIS A 25 30.138 15.258 4.356 1.00 0.00 C ATOM 421 CE1 HIS A 25 28.269 14.855 3.335 1.00 0.00 C ATOM 422 NE2 HIS A 25 28.784 15.581 4.330 1.00 0.00 N ATOM 0 H HIS A 25 33.441 11.779 2.605 1.00 0.00 H new ATOM 0 HA HIS A 25 32.065 12.935 4.956 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.505 14.381 2.936 1.00 0.00 H new ATOM 0 HB3 HIS A 25 31.589 13.258 1.951 1.00 0.00 H new ATOM 0 HD2 HIS A 25 30.863 15.666 5.045 1.00 0.00 H new ATOM 0 HE1 HIS A 25 27.228 14.873 3.048 1.00 0.00 H new ATOM 0 HE2 HIS A 25 28.291 16.233 4.940 1.00 0.00 H new ATOM 430 N LEU A 26 30.534 10.954 5.051 1.00 0.00 N ATOM 431 CA LEU A 26 29.486 9.942 5.121 1.00 0.00 C ATOM 432 C LEU A 26 28.116 10.574 4.888 1.00 0.00 C ATOM 433 O LEU A 26 27.148 9.882 4.571 1.00 0.00 O ATOM 434 CB LEU A 26 29.516 9.251 6.491 1.00 0.00 C ATOM 435 CG LEU A 26 30.965 8.956 6.895 1.00 0.00 C ATOM 436 CD1 LEU A 26 30.970 8.184 8.218 1.00 0.00 C ATOM 437 CD2 LEU A 26 31.652 8.117 5.807 1.00 0.00 C ATOM 0 H LEU A 26 30.943 11.206 5.951 1.00 0.00 H new ATOM 0 HA LEU A 26 29.665 9.201 4.342 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.043 9.887 7.239 1.00 0.00 H new ATOM 0 HB3 LEU A 26 28.944 8.324 6.453 1.00 0.00 H new ATOM 0 HG LEU A 26 31.506 9.895 7.013 1.00 0.00 H new ATOM 0 HD11 LEU A 26 31.998 7.971 8.511 1.00 0.00 H new ATOM 0 HD12 LEU A 26 30.489 8.784 8.991 1.00 0.00 H new ATOM 0 HD13 LEU A 26 30.426 7.247 8.095 1.00 0.00 H new ATOM 0 HD21 LEU A 26 32.681 7.912 6.102 1.00 0.00 H new ATOM 0 HD22 LEU A 26 31.116 7.176 5.680 1.00 0.00 H new ATOM 0 HD23 LEU A 26 31.647 8.667 4.866 1.00 0.00 H new TER 449 LEU A 26