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+ -165:sc= 0 (180deg=-0.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -153:sc= -0.271 (180deg=-1.32!) USER MOD Single : A 16 LYS NZ :NH3+ 148:sc= -0.485 (180deg=-2.44!) USER MOD Single : A 25 HIS : no HD1:sc= -1.74! C(o=-1.7!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.030 -1.510 -0.375 1.00 0.00 N ATOM 2 CA GLY A 1 56.752 -1.450 1.049 1.00 0.00 C ATOM 3 C GLY A 1 56.403 -0.046 1.499 1.00 0.00 C ATOM 4 O GLY A 1 55.243 0.257 1.780 1.00 0.00 O ATOM 0 H1 GLY A 1 57.264 -2.487 -0.642 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.192 -1.197 -0.906 1.00 0.00 H new ATOM 0 H3 GLY A 1 57.833 -0.888 -0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.928 -2.122 1.286 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.621 -1.803 1.604 1.00 0.00 H new ATOM 10 N ARG A 2 57.412 0.816 1.567 1.00 0.00 N ATOM 11 CA ARG A 2 57.198 2.196 1.988 1.00 0.00 C ATOM 12 C ARG A 2 58.424 3.049 1.672 1.00 0.00 C ATOM 13 O ARG A 2 58.945 3.750 2.540 1.00 0.00 O ATOM 14 CB ARG A 2 56.910 2.245 3.490 1.00 0.00 C ATOM 15 CG ARG A 2 57.974 1.444 4.243 1.00 0.00 C ATOM 16 CD ARG A 2 57.830 1.690 5.747 1.00 0.00 C ATOM 17 NE ARG A 2 58.687 0.724 6.491 1.00 0.00 N ATOM 18 CZ ARG A 2 58.855 0.859 7.778 1.00 0.00 C ATOM 19 NH1 ARG A 2 58.164 0.124 8.607 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.713 1.729 8.237 1.00 0.00 N ATOM 0 H ARG A 2 58.379 0.586 1.338 1.00 0.00 H new ATOM 0 HA ARG A 2 56.343 2.595 1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 2 56.906 3.279 3.836 1.00 0.00 H new ATOM 0 HB3 ARG A 2 55.920 1.836 3.694 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.866 0.381 4.026 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.969 1.738 3.909 1.00 0.00 H new ATOM 0 HD2 ARG A 2 58.121 2.712 5.989 1.00 0.00 H new ATOM 0 HD3 ARG A 2 56.788 1.575 6.047 1.00 0.00 H new ATOM 0 HE ARG A 2 59.142 -0.042 5.995 1.00 0.00 H new ATOM 0 HH11 ARG A 2 57.493 -0.556 8.249 1.00 0.00 H new ATOM 0 HH12 ARG A 2 58.295 0.229 9.613 1.00 0.00 H new ATOM 0 HH21 ARG A 2 60.252 2.304 7.590 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.844 1.834 9.243 1.00 0.00 H new ATOM 34 N ARG A 3 58.878 2.984 0.425 1.00 0.00 N ATOM 35 CA ARG A 3 60.042 3.755 0.005 1.00 0.00 C ATOM 36 C ARG A 3 59.789 5.247 0.191 1.00 0.00 C ATOM 37 O ARG A 3 60.548 5.936 0.873 1.00 0.00 O ATOM 38 CB ARG A 3 60.357 3.466 -1.465 1.00 0.00 C ATOM 39 CG ARG A 3 61.638 4.201 -1.869 1.00 0.00 C ATOM 40 CD ARG A 3 62.097 3.708 -3.242 1.00 0.00 C ATOM 41 NE ARG A 3 63.375 4.381 -3.611 1.00 0.00 N ATOM 42 CZ ARG A 3 63.997 4.044 -4.707 1.00 0.00 C ATOM 43 NH1 ARG A 3 63.414 3.263 -5.576 1.00 0.00 N ATOM 44 NH2 ARG A 3 65.203 4.488 -4.937 1.00 0.00 N ATOM 0 H ARG A 3 58.461 2.410 -0.308 1.00 0.00 H new ATOM 0 HA ARG A 3 60.892 3.463 0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 3 60.477 2.393 -1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.527 3.787 -2.095 1.00 0.00 H new ATOM 0 HG2 ARG A 3 61.460 5.276 -1.898 1.00 0.00 H new ATOM 0 HG3 ARG A 3 62.419 4.027 -1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 3 62.235 2.627 -3.224 1.00 0.00 H new ATOM 0 HD3 ARG A 3 61.333 3.920 -3.990 1.00 0.00 H new ATOM 0 HE ARG A 3 63.763 5.105 -3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 3 62.471 2.916 -5.398 1.00 0.00 H new ATOM 0 HH12 ARG A 3 63.901 3.000 -6.433 1.00 0.00 H new ATOM 0 HH21 ARG A 3 65.659 5.099 -4.259 1.00 0.00 H new ATOM 0 HH22 ARG A 3 65.689 4.224 -5.794 1.00 0.00 H new ATOM 58 N LYS A 4 58.714 5.741 -0.420 1.00 0.00 N ATOM 59 CA LYS A 4 58.360 7.156 -0.320 1.00 0.00 C ATOM 60 C LYS A 4 57.590 7.427 0.970 1.00 0.00 C ATOM 61 O LYS A 4 56.666 8.241 0.993 1.00 0.00 O ATOM 62 CB LYS A 4 57.508 7.563 -1.523 1.00 0.00 C ATOM 63 CG LYS A 4 58.264 7.239 -2.813 1.00 0.00 C ATOM 64 CD LYS A 4 57.514 7.829 -4.009 1.00 0.00 C ATOM 65 CE LYS A 4 58.234 7.445 -5.303 1.00 0.00 C ATOM 66 NZ LYS A 4 59.535 8.165 -5.380 1.00 0.00 N ATOM 0 H LYS A 4 58.075 5.185 -0.988 1.00 0.00 H new ATOM 0 HA LYS A 4 59.278 7.743 -0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.555 7.034 -1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.282 8.628 -1.479 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.274 7.647 -2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.361 6.159 -2.928 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.489 7.459 -4.027 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.460 8.914 -3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.400 6.368 -5.334 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.615 7.697 -6.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.905 8.111 -6.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.396 9.162 -5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 60.214 7.726 -4.726 1.00 0.00 H new ATOM 80 N ARG A 5 57.977 6.742 2.041 1.00 0.00 N ATOM 81 CA ARG A 5 57.318 6.918 3.331 1.00 0.00 C ATOM 82 C ARG A 5 55.807 6.749 3.191 1.00 0.00 C ATOM 83 O ARG A 5 55.287 5.637 3.279 1.00 0.00 O ATOM 84 CB ARG A 5 57.631 8.307 3.891 1.00 0.00 C ATOM 85 CG ARG A 5 59.118 8.394 4.237 1.00 0.00 C ATOM 86 CD ARG A 5 59.453 9.808 4.717 1.00 0.00 C ATOM 87 NE ARG A 5 60.933 9.975 4.782 1.00 0.00 N ATOM 88 CZ ARG A 5 61.656 9.129 5.463 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.081 9.448 6.656 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.955 7.966 4.953 1.00 0.00 N ATOM 0 H ARG A 5 58.739 6.064 2.042 1.00 0.00 H new ATOM 0 HA ARG A 5 57.693 6.158 4.016 1.00 0.00 H new ATOM 0 HB2 ARG A 5 57.371 9.073 3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.028 8.497 4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.364 7.668 5.012 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.720 8.144 3.363 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.023 10.545 4.039 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.013 9.984 5.699 1.00 0.00 H new ATOM 0 HE ARG A 5 61.380 10.751 4.294 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.848 10.358 7.054 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.646 8.788 7.190 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.623 7.717 4.021 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.520 7.305 5.486 1.00 0.00 H new ATOM 104 N LYS A 6 55.108 7.863 2.974 1.00 0.00 N ATOM 105 CA LYS A 6 53.651 7.842 2.822 1.00 0.00 C ATOM 106 C LYS A 6 53.208 8.926 1.845 1.00 0.00 C ATOM 107 O LYS A 6 52.264 9.668 2.110 1.00 0.00 O ATOM 108 CB LYS A 6 52.978 8.068 4.177 1.00 0.00 C ATOM 109 CG LYS A 6 53.377 6.948 5.141 1.00 0.00 C ATOM 110 CD LYS A 6 52.503 7.018 6.396 1.00 0.00 C ATOM 111 CE LYS A 6 53.047 6.055 7.452 1.00 0.00 C ATOM 112 NZ LYS A 6 52.133 6.039 8.629 1.00 0.00 N ATOM 0 H LYS A 6 55.525 8.791 2.899 1.00 0.00 H new ATOM 0 HA LYS A 6 53.356 6.868 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.273 9.035 4.584 1.00 0.00 H new ATOM 0 HB3 LYS A 6 51.895 8.090 4.057 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.260 5.978 4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.429 7.044 5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 6 52.492 8.035 6.788 1.00 0.00 H new ATOM 0 HD3 LYS A 6 51.473 6.760 6.149 1.00 0.00 H new ATOM 0 HE2 LYS A 6 53.136 5.052 7.034 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.047 6.362 7.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 52.503 5.384 9.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 52.070 6.995 9.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 51.187 5.726 8.330 1.00 0.00 H new ATOM 126 N TRP A 7 53.901 9.002 0.709 1.00 0.00 N ATOM 127 CA TRP A 7 53.592 9.988 -0.333 1.00 0.00 C ATOM 128 C TRP A 7 53.299 9.271 -1.644 1.00 0.00 C ATOM 129 O TRP A 7 52.945 9.894 -2.644 1.00 0.00 O ATOM 130 CB TRP A 7 54.780 10.934 -0.522 1.00 0.00 C ATOM 131 CG TRP A 7 54.400 12.034 -1.462 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.784 13.186 -1.100 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.598 12.109 -2.903 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.591 13.965 -2.228 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.073 13.350 -3.365 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.177 11.230 -3.853 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.121 13.708 -4.724 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.228 11.586 -5.222 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.700 12.823 -5.655 1.00 0.00 C ATOM 0 H TRP A 7 54.685 8.390 0.484 1.00 0.00 H new ATOM 0 HA TRP A 7 52.718 10.565 -0.031 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.082 11.351 0.439 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.636 10.385 -0.915 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.491 13.453 -0.095 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.146 14.883 -2.220 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.582 10.282 -3.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.717 14.654 -5.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 55.672 10.910 -5.938 1.00 0.00 H new ATOM 0 HH2 TRP A 7 54.740 13.090 -6.701 1.00 0.00 H new ATOM 150 N LEU A 8 53.444 7.948 -1.620 1.00 0.00 N ATOM 151 CA LEU A 8 53.189 7.130 -2.803 1.00 0.00 C ATOM 152 C LEU A 8 51.682 6.953 -3.008 1.00 0.00 C ATOM 153 O LEU A 8 51.250 6.099 -3.781 1.00 0.00 O ATOM 154 CB LEU A 8 53.890 5.754 -2.676 1.00 0.00 C ATOM 155 CG LEU A 8 53.959 5.308 -1.208 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.555 5.257 -0.603 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.581 3.911 -1.140 1.00 0.00 C ATOM 0 H LEU A 8 53.736 7.421 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 8 53.600 7.640 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.349 5.010 -3.261 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.897 5.815 -3.090 1.00 0.00 H new ATOM 0 HG LEU A 8 54.564 6.021 -0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.619 4.939 0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.101 6.247 -0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 8 51.944 4.548 -1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.634 3.586 -0.101 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.968 3.212 -1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.585 3.939 -1.563 1.00 0.00 H new ATOM 169 N ARG A 9 50.894 7.775 -2.315 1.00 0.00 N ATOM 170 CA ARG A 9 49.443 7.722 -2.429 1.00 0.00 C ATOM 171 C ARG A 9 48.898 6.380 -1.956 1.00 0.00 C ATOM 172 O ARG A 9 48.001 5.816 -2.581 1.00 0.00 O ATOM 173 CB ARG A 9 49.009 7.971 -3.878 1.00 0.00 C ATOM 174 CG ARG A 9 49.769 9.174 -4.455 1.00 0.00 C ATOM 175 CD ARG A 9 49.570 10.405 -3.561 1.00 0.00 C ATOM 176 NE ARG A 9 49.908 11.633 -4.330 1.00 0.00 N ATOM 177 CZ ARG A 9 49.883 12.799 -3.744 1.00 0.00 C ATOM 178 NH1 ARG A 9 48.760 13.457 -3.652 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.978 13.305 -3.248 1.00 0.00 N ATOM 0 H ARG A 9 51.240 8.485 -1.669 1.00 0.00 H new ATOM 0 HA ARG A 9 49.035 8.505 -1.790 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.203 7.084 -4.482 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.935 8.155 -3.918 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.831 8.940 -4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.415 9.387 -5.464 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.538 10.453 -3.213 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.202 10.331 -2.676 1.00 0.00 H new ATOM 0 HE ARG A 9 50.159 11.564 -5.316 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.903 13.060 -4.038 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.739 14.368 -3.194 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.855 12.789 -3.318 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.957 14.216 -2.790 1.00 0.00 H new ATOM 193 N ARG A 10 49.423 5.879 -0.839 1.00 0.00 N ATOM 194 CA ARG A 10 48.942 4.611 -0.299 1.00 0.00 C ATOM 195 C ARG A 10 47.421 4.678 -0.160 1.00 0.00 C ATOM 196 O ARG A 10 46.687 4.382 -1.103 1.00 0.00 O ATOM 197 CB ARG A 10 49.597 4.327 1.074 1.00 0.00 C ATOM 198 CG ARG A 10 49.886 5.653 1.808 1.00 0.00 C ATOM 199 CD ARG A 10 50.022 5.401 3.315 1.00 0.00 C ATOM 200 NE ARG A 10 51.085 4.385 3.556 1.00 0.00 N ATOM 201 CZ ARG A 10 51.220 3.852 4.739 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.544 4.327 5.750 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.031 2.844 4.913 1.00 0.00 N ATOM 0 H ARG A 10 50.167 6.322 -0.300 1.00 0.00 H new ATOM 0 HA ARG A 10 49.211 3.800 -0.976 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.938 3.704 1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.523 3.770 0.935 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.802 6.100 1.422 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.081 6.364 1.621 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.269 6.330 3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.073 5.054 3.723 1.00 0.00 H new ATOM 0 HE ARG A 10 51.707 4.107 2.797 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.910 5.115 5.615 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.650 3.910 6.675 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.560 2.473 4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.136 2.428 5.838 1.00 0.00 H new ATOM 217 N ILE A 11 46.958 5.093 1.016 1.00 0.00 N ATOM 218 CA ILE A 11 45.526 5.226 1.270 1.00 0.00 C ATOM 219 C ILE A 11 45.062 6.625 0.883 1.00 0.00 C ATOM 220 O ILE A 11 43.870 6.927 0.928 1.00 0.00 O ATOM 221 CB ILE A 11 45.203 4.983 2.764 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.042 5.939 3.675 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.527 3.519 3.097 1.00 0.00 C ATOM 224 CD1 ILE A 11 45.199 7.146 4.117 1.00 0.00 C ATOM 0 H ILE A 11 47.552 5.343 1.807 1.00 0.00 H new ATOM 0 HA ILE A 11 45.005 4.479 0.671 1.00 0.00 H new ATOM 0 HB ILE A 11 44.148 5.187 2.947 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.397 5.396 4.551 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.924 6.283 3.135 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.306 3.327 4.147 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.922 2.861 2.473 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.583 3.328 2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 11 45.801 7.798 4.750 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.866 7.699 3.238 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.331 6.798 4.677 1.00 0.00 H new ATOM 236 N GLY A 12 46.011 7.478 0.492 1.00 0.00 N ATOM 237 CA GLY A 12 45.673 8.831 0.095 1.00 0.00 C ATOM 238 C GLY A 12 44.838 8.837 -1.165 1.00 0.00 C ATOM 239 O GLY A 12 43.902 9.619 -1.302 1.00 0.00 O ATOM 0 H GLY A 12 47.005 7.253 0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.126 9.323 0.899 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.586 9.404 -0.067 1.00 0.00 H new ATOM 243 N LYS A 13 45.165 7.943 -2.084 1.00 0.00 N ATOM 244 CA LYS A 13 44.417 7.843 -3.329 1.00 0.00 C ATOM 245 C LYS A 13 42.924 7.733 -3.022 1.00 0.00 C ATOM 246 O LYS A 13 42.077 7.945 -3.890 1.00 0.00 O ATOM 247 CB LYS A 13 44.896 6.610 -4.109 1.00 0.00 C ATOM 248 CG LYS A 13 44.006 6.356 -5.360 1.00 0.00 C ATOM 249 CD LYS A 13 42.949 5.261 -5.079 1.00 0.00 C ATOM 250 CE LYS A 13 43.568 3.863 -5.226 1.00 0.00 C ATOM 251 NZ LYS A 13 44.136 3.706 -6.595 1.00 0.00 N ATOM 0 H LYS A 13 45.936 7.281 -1.994 1.00 0.00 H new ATOM 0 HA LYS A 13 44.584 8.734 -3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.931 6.752 -4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.874 5.735 -3.460 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.508 7.281 -5.649 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.632 6.055 -6.200 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.549 5.384 -4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 13 42.113 5.369 -5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.349 3.720 -4.479 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.812 3.099 -5.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.132 2.700 -6.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.560 4.244 -7.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.112 4.064 -6.609 1.00 0.00 H new ATOM 265 N GLY A 14 42.613 7.400 -1.769 1.00 0.00 N ATOM 266 CA GLY A 14 41.231 7.257 -1.332 1.00 0.00 C ATOM 267 C GLY A 14 40.699 8.518 -0.676 1.00 0.00 C ATOM 268 O GLY A 14 39.543 8.888 -0.883 1.00 0.00 O ATOM 0 H GLY A 14 43.304 7.225 -1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.606 7.005 -2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.159 6.427 -0.629 1.00 0.00 H new ATOM 272 N VAL A 15 41.541 9.178 0.131 1.00 0.00 N ATOM 273 CA VAL A 15 41.138 10.408 0.834 1.00 0.00 C ATOM 274 C VAL A 15 41.926 11.615 0.331 1.00 0.00 C ATOM 275 O VAL A 15 41.371 12.695 0.144 1.00 0.00 O ATOM 276 CB VAL A 15 41.365 10.269 2.354 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.398 9.226 2.918 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.805 9.825 2.632 1.00 0.00 C ATOM 0 H VAL A 15 42.501 8.884 0.314 1.00 0.00 H new ATOM 0 HA VAL A 15 40.078 10.560 0.632 1.00 0.00 H new ATOM 0 HB VAL A 15 41.189 11.234 2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.556 9.126 3.992 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.372 9.542 2.731 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.576 8.266 2.434 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.955 9.730 3.707 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.988 8.863 2.153 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.498 10.566 2.233 1.00 0.00 H new ATOM 288 N LYS A 16 43.223 11.427 0.118 1.00 0.00 N ATOM 289 CA LYS A 16 44.078 12.509 -0.357 1.00 0.00 C ATOM 290 C LYS A 16 43.700 12.927 -1.777 1.00 0.00 C ATOM 291 O LYS A 16 43.937 14.068 -2.176 1.00 0.00 O ATOM 292 CB LYS A 16 45.542 12.062 -0.331 1.00 0.00 C ATOM 293 CG LYS A 16 46.456 13.272 -0.541 1.00 0.00 C ATOM 294 CD LYS A 16 47.917 12.835 -0.427 1.00 0.00 C ATOM 295 CE LYS A 16 48.820 14.068 -0.387 1.00 0.00 C ATOM 296 NZ LYS A 16 50.247 13.642 -0.433 1.00 0.00 N ATOM 0 H LYS A 16 43.704 10.540 0.266 1.00 0.00 H new ATOM 0 HA LYS A 16 43.940 13.365 0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.769 11.584 0.622 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.720 11.321 -1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.273 13.713 -1.521 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.236 14.040 0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.059 12.238 0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.185 12.203 -1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.598 14.722 -1.230 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.630 14.642 0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.808 14.362 -0.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.607 13.530 0.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.323 12.735 -0.937 1.00 0.00 H new ATOM 310 N ILE A 17 43.121 12.000 -2.542 1.00 0.00 N ATOM 311 CA ILE A 17 42.725 12.286 -3.924 1.00 0.00 C ATOM 312 C ILE A 17 42.103 13.682 -4.047 1.00 0.00 C ATOM 313 O ILE A 17 42.395 14.414 -4.994 1.00 0.00 O ATOM 314 CB ILE A 17 41.719 11.224 -4.433 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.214 11.573 -5.847 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.525 11.151 -3.480 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.396 11.781 -6.810 1.00 0.00 C ATOM 0 H ILE A 17 42.916 11.050 -2.232 1.00 0.00 H new ATOM 0 HA ILE A 17 43.626 12.252 -4.537 1.00 0.00 H new ATOM 0 HB ILE A 17 42.230 10.262 -4.471 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.573 10.773 -6.217 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.606 12.477 -5.809 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.818 10.403 -3.839 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.871 10.874 -2.484 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.034 12.123 -3.437 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.018 12.026 -7.802 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.021 12.597 -6.448 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.987 10.867 -6.863 1.00 0.00 H new ATOM 329 N ILE A 18 41.254 14.051 -3.090 1.00 0.00 N ATOM 330 CA ILE A 18 40.618 15.366 -3.122 1.00 0.00 C ATOM 331 C ILE A 18 39.871 15.637 -1.809 1.00 0.00 C ATOM 332 O ILE A 18 39.168 16.637 -1.677 1.00 0.00 O ATOM 333 CB ILE A 18 39.638 15.474 -4.329 1.00 0.00 C ATOM 334 CG1 ILE A 18 39.416 16.952 -4.702 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.285 14.819 -3.999 1.00 0.00 C ATOM 336 CD1 ILE A 18 38.512 17.047 -5.937 1.00 0.00 C ATOM 0 H ILE A 18 40.993 13.468 -2.294 1.00 0.00 H new ATOM 0 HA ILE A 18 41.399 16.117 -3.240 1.00 0.00 H new ATOM 0 HB ILE A 18 40.084 14.949 -5.173 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.961 17.483 -3.866 1.00 0.00 H new ATOM 0 HG13 ILE A 18 40.373 17.433 -4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.619 14.908 -4.857 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.438 13.765 -3.766 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.838 15.320 -3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 18 38.359 18.095 -6.196 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.984 16.532 -6.774 1.00 0.00 H new ATOM 0 HD13 ILE A 18 37.550 16.582 -5.720 1.00 0.00 H new ATOM 348 N GLY A 19 40.032 14.738 -0.844 1.00 0.00 N ATOM 349 CA GLY A 19 39.373 14.891 0.442 1.00 0.00 C ATOM 350 C GLY A 19 39.520 16.294 0.999 1.00 0.00 C ATOM 351 O GLY A 19 38.717 16.731 1.823 1.00 0.00 O ATOM 0 H GLY A 19 40.610 13.902 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.315 14.653 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.791 14.175 1.150 1.00 0.00 H new ATOM 355 N GLY A 20 40.550 17.002 0.545 1.00 0.00 N ATOM 356 CA GLY A 20 40.796 18.358 1.006 1.00 0.00 C ATOM 357 C GLY A 20 41.433 18.382 2.381 1.00 0.00 C ATOM 358 O GLY A 20 42.458 19.033 2.589 1.00 0.00 O ATOM 0 H GLY A 20 41.224 16.658 -0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 20 41.446 18.870 0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 20 39.856 18.909 1.032 1.00 0.00 H new ATOM 362 N ALA A 21 40.827 17.667 3.323 1.00 0.00 N ATOM 363 CA ALA A 21 41.351 17.613 4.682 1.00 0.00 C ATOM 364 C ALA A 21 42.711 16.924 4.701 1.00 0.00 C ATOM 365 O ALA A 21 43.702 17.495 5.158 1.00 0.00 O ATOM 366 CB ALA A 21 40.378 16.865 5.580 1.00 0.00 C ATOM 0 H ALA A 21 39.979 17.121 3.172 1.00 0.00 H new ATOM 0 HA ALA A 21 41.472 18.631 5.052 1.00 0.00 H new ATOM 0 HB1 ALA A 21 40.775 16.828 6.595 1.00 0.00 H new ATOM 0 HB2 ALA A 21 39.417 17.380 5.585 1.00 0.00 H new ATOM 0 HB3 ALA A 21 40.244 15.850 5.205 1.00 0.00 H new ATOM 372 N ALA A 22 42.753 15.695 4.197 1.00 0.00 N ATOM 373 CA ALA A 22 43.999 14.938 4.157 1.00 0.00 C ATOM 374 C ALA A 22 44.992 15.603 3.209 1.00 0.00 C ATOM 375 O ALA A 22 46.203 15.417 3.331 1.00 0.00 O ATOM 376 CB ALA A 22 43.723 13.514 3.702 1.00 0.00 C ATOM 0 H ALA A 22 41.945 15.205 3.813 1.00 0.00 H new ATOM 0 HA ALA A 22 44.430 14.918 5.158 1.00 0.00 H new ATOM 0 HB1 ALA A 22 44.657 12.953 3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 22 43.034 13.036 4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 22 43.279 13.530 2.706 1.00 0.00 H new ATOM 382 N LEU A 23 44.469 16.380 2.266 1.00 0.00 N ATOM 383 CA LEU A 23 45.315 17.072 1.300 1.00 0.00 C ATOM 384 C LEU A 23 46.373 17.908 2.023 1.00 0.00 C ATOM 385 O LEU A 23 47.315 18.405 1.406 1.00 0.00 O ATOM 386 CB LEU A 23 44.443 17.977 0.407 1.00 0.00 C ATOM 387 CG LEU A 23 45.187 18.331 -0.909 1.00 0.00 C ATOM 388 CD1 LEU A 23 44.982 17.230 -1.960 1.00 0.00 C ATOM 389 CD2 LEU A 23 44.642 19.651 -1.472 1.00 0.00 C ATOM 0 H LEU A 23 43.469 16.546 2.150 1.00 0.00 H new ATOM 0 HA LEU A 23 45.823 16.335 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.505 17.473 0.176 1.00 0.00 H new ATOM 0 HB3 LEU A 23 44.190 18.891 0.944 1.00 0.00 H new ATOM 0 HG LEU A 23 46.250 18.424 -0.686 1.00 0.00 H new ATOM 0 HD11 LEU A 23 45.511 17.497 -2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 23 45.371 16.286 -1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 23 43.918 17.125 -2.174 1.00 0.00 H new ATOM 0 HD21 LEU A 23 45.166 19.897 -2.396 1.00 0.00 H new ATOM 0 HD22 LEU A 23 43.576 19.547 -1.676 1.00 0.00 H new ATOM 0 HD23 LEU A 23 44.796 20.448 -0.744 1.00 0.00 H new ATOM 401 N ASP A 24 46.209 18.058 3.337 1.00 0.00 N ATOM 402 CA ASP A 24 47.153 18.836 4.139 1.00 0.00 C ATOM 403 C ASP A 24 47.127 18.377 5.594 1.00 0.00 C ATOM 404 O ASP A 24 47.729 19.006 6.463 1.00 0.00 O ATOM 405 CB ASP A 24 46.796 20.322 4.066 1.00 0.00 C ATOM 406 CG ASP A 24 47.836 21.136 4.837 1.00 0.00 C ATOM 407 OD1 ASP A 24 48.913 21.344 4.303 1.00 0.00 O ATOM 408 OD2 ASP A 24 47.539 21.538 5.951 1.00 0.00 O ATOM 0 H ASP A 24 45.436 17.654 3.866 1.00 0.00 H new ATOM 0 HA ASP A 24 48.155 18.681 3.739 1.00 0.00 H new ATOM 0 HB2 ASP A 24 46.762 20.648 3.026 1.00 0.00 H new ATOM 0 HB3 ASP A 24 45.804 20.489 4.485 1.00 0.00 H new ATOM 413 N HIS A 25 46.429 17.275 5.849 1.00 0.00 N ATOM 414 CA HIS A 25 46.334 16.737 7.202 1.00 0.00 C ATOM 415 C HIS A 25 45.863 17.812 8.178 1.00 0.00 C ATOM 416 O HIS A 25 46.633 18.688 8.571 1.00 0.00 O ATOM 417 CB HIS A 25 47.695 16.201 7.647 1.00 0.00 C ATOM 418 CG HIS A 25 48.193 15.199 6.642 1.00 0.00 C ATOM 419 ND1 HIS A 25 48.327 15.505 5.298 1.00 0.00 N ATOM 420 CD2 HIS A 25 48.591 13.891 6.771 1.00 0.00 C ATOM 421 CE1 HIS A 25 48.790 14.406 4.675 1.00 0.00 C ATOM 422 NE2 HIS A 25 48.968 13.393 5.527 1.00 0.00 N ATOM 0 H HIS A 25 45.924 16.740 5.142 1.00 0.00 H new ATOM 0 HA HIS A 25 45.607 15.925 7.198 1.00 0.00 H new ATOM 0 HB2 HIS A 25 48.407 17.021 7.742 1.00 0.00 H new ATOM 0 HB3 HIS A 25 47.611 15.736 8.629 1.00 0.00 H new ATOM 0 HD2 HIS A 25 48.609 13.334 7.696 1.00 0.00 H new ATOM 0 HE1 HIS A 25 48.993 14.350 3.616 1.00 0.00 H new ATOM 0 HE2 HIS A 25 49.307 12.455 5.312 1.00 0.00 H new ATOM 430 N LEU A 26 44.594 17.736 8.567 1.00 0.00 N ATOM 431 CA LEU A 26 44.032 18.707 9.500 1.00 0.00 C ATOM 432 C LEU A 26 44.684 18.548 10.875 1.00 0.00 C ATOM 433 O LEU A 26 44.993 17.435 11.301 1.00 0.00 O ATOM 434 CB LEU A 26 42.505 18.502 9.596 1.00 0.00 C ATOM 435 CG LEU A 26 41.775 19.797 10.023 1.00 0.00 C ATOM 436 CD1 LEU A 26 42.431 20.391 11.277 1.00 0.00 C ATOM 437 CD2 LEU A 26 41.773 20.841 8.878 1.00 0.00 C ATOM 0 H LEU A 26 43.940 17.019 8.254 1.00 0.00 H new ATOM 0 HA LEU A 26 44.231 19.716 9.140 1.00 0.00 H new ATOM 0 HB2 LEU A 26 42.122 18.171 8.631 1.00 0.00 H new ATOM 0 HB3 LEU A 26 42.289 17.710 10.313 1.00 0.00 H new ATOM 0 HG LEU A 26 40.741 19.540 10.251 1.00 0.00 H new ATOM 0 HD11 LEU A 26 41.906 21.302 11.565 1.00 0.00 H new ATOM 0 HD12 LEU A 26 42.379 19.669 12.092 1.00 0.00 H new ATOM 0 HD13 LEU A 26 43.474 20.625 11.066 1.00 0.00 H new ATOM 0 HD21 LEU A 26 41.253 21.741 9.207 1.00 0.00 H new ATOM 0 HD22 LEU A 26 42.800 21.092 8.613 1.00 0.00 H new ATOM 0 HD23 LEU A 26 41.265 20.426 8.008 1.00 0.00 H new TER 449 LEU A 26