USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 156:sc= -0.172 (180deg=-0.884) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0433 (180deg=-0.369) USER MOD Single : A 25 HIS : no HD1:sc= -0.0642 X(o=-0.064,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.496 -1.234 0.719 1.00 0.00 N ATOM 2 CA GLY A 1 55.326 -0.474 0.320 1.00 0.00 C ATOM 3 C GLY A 1 55.537 1.019 0.482 1.00 0.00 C ATOM 4 O GLY A 1 55.255 1.798 -0.428 1.00 0.00 O ATOM 0 H1 GLY A 1 56.310 -2.249 0.593 1.00 0.00 H new ATOM 0 H2 GLY A 1 57.308 -0.955 0.132 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.710 -1.043 1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.087 -0.696 -0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.470 -0.786 0.918 1.00 0.00 H new ATOM 10 N ARG A 2 56.036 1.417 1.648 1.00 0.00 N ATOM 11 CA ARG A 2 56.283 2.828 1.921 1.00 0.00 C ATOM 12 C ARG A 2 57.504 3.318 1.149 1.00 0.00 C ATOM 13 O ARG A 2 58.573 3.523 1.726 1.00 0.00 O ATOM 14 CB ARG A 2 56.507 3.040 3.419 1.00 0.00 C ATOM 15 CG ARG A 2 55.264 2.592 4.189 1.00 0.00 C ATOM 16 CD ARG A 2 55.571 2.573 5.688 1.00 0.00 C ATOM 17 NE ARG A 2 56.274 3.832 6.064 1.00 0.00 N ATOM 18 CZ ARG A 2 56.794 3.958 7.254 1.00 0.00 C ATOM 19 NH1 ARG A 2 57.763 3.168 7.630 1.00 0.00 N ATOM 20 NH2 ARG A 2 56.345 4.873 8.069 1.00 0.00 N ATOM 0 H ARG A 2 56.276 0.787 2.414 1.00 0.00 H new ATOM 0 HA ARG A 2 55.411 3.398 1.600 1.00 0.00 H new ATOM 0 HB2 ARG A 2 57.377 2.474 3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 2 56.714 4.091 3.621 1.00 0.00 H new ATOM 0 HG2 ARG A 2 54.434 3.268 3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 2 54.956 1.600 3.858 1.00 0.00 H new ATOM 0 HD2 ARG A 2 54.647 2.475 6.259 1.00 0.00 H new ATOM 0 HD3 ARG A 2 56.190 1.710 5.933 1.00 0.00 H new ATOM 0 HE ARG A 2 56.349 4.595 5.391 1.00 0.00 H new ATOM 0 HH11 ARG A 2 58.114 2.452 6.993 1.00 0.00 H new ATOM 0 HH12 ARG A 2 58.169 3.267 8.560 1.00 0.00 H new ATOM 0 HH21 ARG A 2 55.587 5.490 7.776 1.00 0.00 H new ATOM 0 HH22 ARG A 2 56.752 4.971 8.999 1.00 0.00 H new ATOM 34 N ARG A 3 57.339 3.503 -0.156 1.00 0.00 N ATOM 35 CA ARG A 3 58.436 3.969 -0.995 1.00 0.00 C ATOM 36 C ARG A 3 58.756 5.430 -0.695 1.00 0.00 C ATOM 37 O ARG A 3 59.859 5.755 -0.254 1.00 0.00 O ATOM 38 CB ARG A 3 58.065 3.817 -2.472 1.00 0.00 C ATOM 39 CG ARG A 3 57.717 2.356 -2.764 1.00 0.00 C ATOM 40 CD ARG A 3 57.563 2.157 -4.274 1.00 0.00 C ATOM 41 NE ARG A 3 58.868 2.419 -4.945 1.00 0.00 N ATOM 42 CZ ARG A 3 58.962 2.329 -6.243 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.617 3.339 -6.995 1.00 0.00 N ATOM 44 NH2 ARG A 3 59.402 1.229 -6.791 1.00 0.00 N ATOM 0 H ARG A 3 56.463 3.339 -0.653 1.00 0.00 H new ATOM 0 HA ARG A 3 59.317 3.365 -0.779 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.217 4.459 -2.713 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.896 4.137 -3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.499 1.701 -2.379 1.00 0.00 H new ATOM 0 HG3 ARG A 3 56.793 2.083 -2.255 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.231 1.141 -4.486 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.800 2.830 -4.664 1.00 0.00 H new ATOM 0 HE ARG A 3 59.687 2.668 -4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.274 4.199 -6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 3 58.691 3.268 -8.010 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.672 0.440 -6.204 1.00 0.00 H new ATOM 0 HH22 ARG A 3 59.475 1.159 -7.806 1.00 0.00 H new ATOM 58 N LYS A 4 57.783 6.309 -0.936 1.00 0.00 N ATOM 59 CA LYS A 4 57.961 7.743 -0.692 1.00 0.00 C ATOM 60 C LYS A 4 57.392 8.133 0.670 1.00 0.00 C ATOM 61 O LYS A 4 56.636 9.097 0.782 1.00 0.00 O ATOM 62 CB LYS A 4 57.249 8.543 -1.785 1.00 0.00 C ATOM 63 CG LYS A 4 57.640 7.993 -3.157 1.00 0.00 C ATOM 64 CD LYS A 4 57.102 8.916 -4.252 1.00 0.00 C ATOM 65 CE LYS A 4 57.346 8.281 -5.622 1.00 0.00 C ATOM 66 NZ LYS A 4 56.940 9.236 -6.690 1.00 0.00 N ATOM 0 H LYS A 4 56.864 6.055 -1.299 1.00 0.00 H new ATOM 0 HA LYS A 4 59.028 7.966 -0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.169 8.481 -1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.519 9.597 -1.713 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.725 7.915 -3.233 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.239 6.988 -3.285 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.036 9.089 -4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.593 9.887 -4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.399 8.021 -5.732 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.778 7.355 -5.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.105 8.805 -7.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.930 9.463 -6.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.500 10.108 -6.607 1.00 0.00 H new ATOM 80 N ARG A 5 57.762 7.378 1.700 1.00 0.00 N ATOM 81 CA ARG A 5 57.283 7.655 3.052 1.00 0.00 C ATOM 82 C ARG A 5 55.759 7.729 3.079 1.00 0.00 C ATOM 83 O ARG A 5 55.085 6.742 3.376 1.00 0.00 O ATOM 84 CB ARG A 5 57.870 8.976 3.556 1.00 0.00 C ATOM 85 CG ARG A 5 59.375 8.815 3.783 1.00 0.00 C ATOM 86 CD ARG A 5 59.992 10.177 4.103 1.00 0.00 C ATOM 87 NE ARG A 5 61.476 10.047 4.167 1.00 0.00 N ATOM 88 CZ ARG A 5 62.228 11.114 4.128 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.742 12.269 4.493 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.466 11.024 3.726 1.00 0.00 N ATOM 0 H ARG A 5 58.387 6.575 1.627 1.00 0.00 H new ATOM 0 HA ARG A 5 57.606 6.843 3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 5 57.684 9.768 2.831 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.381 9.272 4.484 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.557 8.120 4.602 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.844 8.391 2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.712 10.903 3.340 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.607 10.548 5.053 1.00 0.00 H new ATOM 0 HE ARG A 5 61.904 9.124 4.241 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.775 12.338 4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.330 13.102 4.462 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.846 10.121 3.442 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.054 11.857 3.695 1.00 0.00 H new ATOM 104 N LYS A 6 55.220 8.909 2.768 1.00 0.00 N ATOM 105 CA LYS A 6 53.770 9.117 2.756 1.00 0.00 C ATOM 106 C LYS A 6 53.379 10.048 1.613 1.00 0.00 C ATOM 107 O LYS A 6 53.128 11.233 1.823 1.00 0.00 O ATOM 108 CB LYS A 6 53.319 9.728 4.085 1.00 0.00 C ATOM 109 CG LYS A 6 53.757 8.826 5.239 1.00 0.00 C ATOM 110 CD LYS A 6 53.161 9.346 6.548 1.00 0.00 C ATOM 111 CE LYS A 6 53.528 8.398 7.692 1.00 0.00 C ATOM 112 NZ LYS A 6 52.948 8.909 8.967 1.00 0.00 N ATOM 0 H LYS A 6 55.765 9.735 2.521 1.00 0.00 H new ATOM 0 HA LYS A 6 53.282 8.153 2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.749 10.723 4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.235 9.846 4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.429 7.802 5.059 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.845 8.805 5.305 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.537 10.348 6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.077 9.424 6.460 1.00 0.00 H new ATOM 0 HE2 LYS A 6 53.151 7.397 7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.612 8.319 7.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 53.197 8.265 9.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.329 9.856 9.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 51.913 8.963 8.881 1.00 0.00 H new ATOM 126 N TRP A 7 53.333 9.500 0.402 1.00 0.00 N ATOM 127 CA TRP A 7 52.973 10.290 -0.769 1.00 0.00 C ATOM 128 C TRP A 7 52.770 9.386 -1.980 1.00 0.00 C ATOM 129 O TRP A 7 52.621 9.864 -3.105 1.00 0.00 O ATOM 130 CB TRP A 7 54.074 11.309 -1.070 1.00 0.00 C ATOM 131 CG TRP A 7 53.664 12.159 -2.229 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.161 12.053 -3.484 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.686 13.238 -2.263 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.551 12.999 -4.291 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.635 13.755 -3.589 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.843 13.819 -1.282 1.00 0.00 C ATOM 137 CZ2 TRP A 7 51.775 14.813 -3.933 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.976 14.884 -1.623 1.00 0.00 C ATOM 139 CH2 TRP A 7 50.942 15.380 -2.946 1.00 0.00 C ATOM 0 H TRP A 7 53.539 8.520 0.208 1.00 0.00 H new ATOM 0 HA TRP A 7 52.041 10.814 -0.559 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.256 11.933 -0.195 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.008 10.795 -1.295 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.912 11.345 -3.804 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.754 13.122 -5.283 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.863 13.446 -0.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 51.752 15.189 -4.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.337 15.320 -0.869 1.00 0.00 H new ATOM 0 HH2 TRP A 7 50.278 16.193 -3.201 1.00 0.00 H new ATOM 150 N LEU A 8 52.765 8.078 -1.743 1.00 0.00 N ATOM 151 CA LEU A 8 52.578 7.112 -2.823 1.00 0.00 C ATOM 152 C LEU A 8 51.108 7.082 -3.252 1.00 0.00 C ATOM 153 O LEU A 8 50.690 7.853 -4.115 1.00 0.00 O ATOM 154 CB LEU A 8 53.045 5.702 -2.371 1.00 0.00 C ATOM 155 CG LEU A 8 52.863 5.532 -0.837 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.594 4.059 -0.496 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.135 5.990 -0.096 1.00 0.00 C ATOM 0 H LEU A 8 52.887 7.663 -0.819 1.00 0.00 H new ATOM 0 HA LEU A 8 53.183 7.416 -3.678 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.474 4.937 -2.898 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.092 5.557 -2.637 1.00 0.00 H new ATOM 0 HG LEU A 8 52.016 6.142 -0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.468 3.952 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.687 3.728 -1.002 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.436 3.450 -0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.995 5.866 0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.983 5.389 -0.423 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.327 7.040 -0.318 1.00 0.00 H new ATOM 169 N ARG A 9 50.331 6.184 -2.649 1.00 0.00 N ATOM 170 CA ARG A 9 48.917 6.067 -2.985 1.00 0.00 C ATOM 171 C ARG A 9 48.206 5.145 -1.993 1.00 0.00 C ATOM 172 O ARG A 9 47.181 4.545 -2.315 1.00 0.00 O ATOM 173 CB ARG A 9 48.757 5.532 -4.424 1.00 0.00 C ATOM 174 CG ARG A 9 49.807 4.447 -4.715 1.00 0.00 C ATOM 175 CD ARG A 9 49.685 3.294 -3.712 1.00 0.00 C ATOM 176 NE ARG A 9 50.373 2.090 -4.258 1.00 0.00 N ATOM 177 CZ ARG A 9 50.414 0.989 -3.561 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.408 0.665 -2.795 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.459 0.210 -3.629 1.00 0.00 N ATOM 0 H ARG A 9 50.654 5.534 -1.933 1.00 0.00 H new ATOM 0 HA ARG A 9 48.461 7.055 -2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.756 5.122 -4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.864 6.350 -5.136 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.676 4.069 -5.729 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.807 4.878 -4.662 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.128 3.579 -2.758 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.635 3.072 -3.522 1.00 0.00 H new ATOM 0 HE ARG A 9 50.812 2.127 -5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.591 1.273 -2.742 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.439 -0.196 -2.249 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.245 0.462 -4.228 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.490 -0.651 -3.083 1.00 0.00 H new ATOM 193 N ARG A 10 48.761 5.037 -0.791 1.00 0.00 N ATOM 194 CA ARG A 10 48.175 4.185 0.240 1.00 0.00 C ATOM 195 C ARG A 10 46.765 4.645 0.570 1.00 0.00 C ATOM 196 O ARG A 10 46.546 5.332 1.563 1.00 0.00 O ATOM 197 CB ARG A 10 49.047 4.228 1.500 1.00 0.00 C ATOM 198 CG ARG A 10 49.472 5.681 1.775 1.00 0.00 C ATOM 199 CD ARG A 10 49.965 5.812 3.220 1.00 0.00 C ATOM 200 NE ARG A 10 51.081 4.852 3.453 1.00 0.00 N ATOM 201 CZ ARG A 10 51.461 4.575 4.670 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.969 3.403 4.944 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.332 5.466 5.614 1.00 0.00 N ATOM 0 H ARG A 10 49.610 5.525 -0.506 1.00 0.00 H new ATOM 0 HA ARG A 10 48.128 3.162 -0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.495 3.831 2.352 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.927 3.598 1.369 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.261 5.976 1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.632 6.354 1.605 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.302 6.831 3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.148 5.612 3.914 1.00 0.00 H new ATOM 0 HE ARG A 10 51.548 4.411 2.660 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.068 2.705 4.207 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.266 3.186 5.895 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.934 6.381 5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.629 5.248 6.565 1.00 0.00 H new ATOM 217 N ILE A 11 45.825 4.281 -0.291 1.00 0.00 N ATOM 218 CA ILE A 11 44.424 4.667 -0.140 1.00 0.00 C ATOM 219 C ILE A 11 44.267 6.187 -0.041 1.00 0.00 C ATOM 220 O ILE A 11 43.153 6.701 -0.149 1.00 0.00 O ATOM 221 CB ILE A 11 43.714 3.959 1.053 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.183 4.497 2.438 1.00 0.00 C ATOM 223 CG2 ILE A 11 43.994 2.453 0.958 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.081 4.278 3.486 1.00 0.00 C ATOM 0 H ILE A 11 46.010 3.709 -1.115 1.00 0.00 H new ATOM 0 HA ILE A 11 43.924 4.325 -1.046 1.00 0.00 H new ATOM 0 HB ILE A 11 42.646 4.166 0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 11 45.096 3.987 2.746 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.420 5.558 2.364 1.00 0.00 H new ATOM 0 HG21 ILE A 11 43.505 1.939 1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 11 43.607 2.070 0.014 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.069 2.279 1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.417 4.657 4.451 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.179 4.809 3.182 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.865 3.213 3.569 1.00 0.00 H new ATOM 236 N GLY A 12 45.377 6.915 0.128 1.00 0.00 N ATOM 237 CA GLY A 12 45.302 8.355 0.192 1.00 0.00 C ATOM 238 C GLY A 12 45.014 8.899 -1.180 1.00 0.00 C ATOM 239 O GLY A 12 44.450 9.982 -1.335 1.00 0.00 O ATOM 0 H GLY A 12 46.316 6.527 0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 12 44.520 8.659 0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.240 8.763 0.568 1.00 0.00 H new ATOM 243 N LYS A 13 45.383 8.116 -2.189 1.00 0.00 N ATOM 244 CA LYS A 13 45.134 8.512 -3.567 1.00 0.00 C ATOM 245 C LYS A 13 43.656 8.847 -3.737 1.00 0.00 C ATOM 246 O LYS A 13 43.254 9.469 -4.718 1.00 0.00 O ATOM 247 CB LYS A 13 45.515 7.371 -4.517 1.00 0.00 C ATOM 248 CG LYS A 13 45.172 7.763 -5.960 1.00 0.00 C ATOM 249 CD LYS A 13 45.845 6.792 -6.941 1.00 0.00 C ATOM 250 CE LYS A 13 45.293 5.371 -6.754 1.00 0.00 C ATOM 251 NZ LYS A 13 43.805 5.411 -6.663 1.00 0.00 N ATOM 0 H LYS A 13 45.849 7.215 -2.079 1.00 0.00 H new ATOM 0 HA LYS A 13 45.738 9.388 -3.804 1.00 0.00 H new ATOM 0 HB2 LYS A 13 46.580 7.155 -4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.982 6.461 -4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 13 44.092 7.747 -6.103 1.00 0.00 H new ATOM 0 HG3 LYS A 13 45.505 8.782 -6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 13 45.674 7.123 -7.965 1.00 0.00 H new ATOM 0 HD3 LYS A 13 46.923 6.794 -6.782 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.598 4.740 -7.589 1.00 0.00 H new ATOM 0 HE3 LYS A 13 45.709 4.926 -5.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.415 4.488 -6.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.523 5.626 -5.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.438 6.148 -7.299 1.00 0.00 H new ATOM 265 N GLY A 14 42.850 8.417 -2.761 1.00 0.00 N ATOM 266 CA GLY A 14 41.412 8.653 -2.783 1.00 0.00 C ATOM 267 C GLY A 14 40.985 9.752 -1.826 1.00 0.00 C ATOM 268 O GLY A 14 40.241 10.655 -2.208 1.00 0.00 O ATOM 0 H GLY A 14 43.176 7.901 -1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 14 41.107 8.919 -3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.892 7.730 -2.526 1.00 0.00 H new ATOM 272 N VAL A 15 41.439 9.674 -0.569 1.00 0.00 N ATOM 273 CA VAL A 15 41.066 10.679 0.436 1.00 0.00 C ATOM 274 C VAL A 15 42.138 11.759 0.574 1.00 0.00 C ATOM 275 O VAL A 15 41.823 12.925 0.817 1.00 0.00 O ATOM 276 CB VAL A 15 40.847 10.023 1.816 1.00 0.00 C ATOM 277 CG1 VAL A 15 39.611 9.124 1.763 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.068 9.180 2.193 1.00 0.00 C ATOM 0 H VAL A 15 42.056 8.938 -0.226 1.00 0.00 H new ATOM 0 HA VAL A 15 40.138 11.137 0.093 1.00 0.00 H new ATOM 0 HB VAL A 15 40.703 10.804 2.563 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.456 8.661 2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 15 38.737 9.721 1.502 1.00 0.00 H new ATOM 0 HG13 VAL A 15 39.757 8.348 1.011 1.00 0.00 H new ATOM 0 HG21 VAL A 15 41.906 8.720 3.168 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.217 8.401 1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 15 42.951 9.817 2.235 1.00 0.00 H new ATOM 288 N LYS A 16 43.403 11.375 0.432 1.00 0.00 N ATOM 289 CA LYS A 16 44.501 12.334 0.559 1.00 0.00 C ATOM 290 C LYS A 16 44.628 13.195 -0.697 1.00 0.00 C ATOM 291 O LYS A 16 45.078 14.338 -0.627 1.00 0.00 O ATOM 292 CB LYS A 16 45.820 11.595 0.810 1.00 0.00 C ATOM 293 CG LYS A 16 46.895 12.591 1.255 1.00 0.00 C ATOM 294 CD LYS A 16 48.184 11.838 1.589 1.00 0.00 C ATOM 295 CE LYS A 16 49.208 12.813 2.174 1.00 0.00 C ATOM 296 NZ LYS A 16 49.481 13.897 1.187 1.00 0.00 N ATOM 0 H LYS A 16 43.694 10.418 0.231 1.00 0.00 H new ATOM 0 HA LYS A 16 44.281 12.986 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.680 10.831 1.575 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.139 11.083 -0.098 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.081 13.318 0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.551 13.148 2.126 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.977 11.040 2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.586 11.367 0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.831 13.239 3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.131 12.286 2.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.324 14.430 1.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.645 13.479 0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.664 14.539 1.142 1.00 0.00 H new ATOM 310 N ILE A 17 44.241 12.643 -1.844 1.00 0.00 N ATOM 311 CA ILE A 17 44.333 13.384 -3.097 1.00 0.00 C ATOM 312 C ILE A 17 43.589 14.716 -2.991 1.00 0.00 C ATOM 313 O ILE A 17 43.994 15.707 -3.601 1.00 0.00 O ATOM 314 CB ILE A 17 43.751 12.559 -4.270 1.00 0.00 C ATOM 315 CG1 ILE A 17 43.801 13.358 -5.589 1.00 0.00 C ATOM 316 CG2 ILE A 17 42.298 12.198 -3.964 1.00 0.00 C ATOM 317 CD1 ILE A 17 45.237 13.820 -5.892 1.00 0.00 C ATOM 0 H ILE A 17 43.866 11.699 -1.931 1.00 0.00 H new ATOM 0 HA ILE A 17 45.388 13.578 -3.291 1.00 0.00 H new ATOM 0 HB ILE A 17 44.352 11.657 -4.384 1.00 0.00 H new ATOM 0 HG12 ILE A 17 43.432 12.741 -6.408 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.142 14.224 -5.521 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.886 11.617 -4.789 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.255 11.609 -3.048 1.00 0.00 H new ATOM 0 HG23 ILE A 17 41.715 13.110 -3.837 1.00 0.00 H new ATOM 0 HD11 ILE A 17 45.249 14.381 -6.826 1.00 0.00 H new ATOM 0 HD12 ILE A 17 45.593 14.456 -5.082 1.00 0.00 H new ATOM 0 HD13 ILE A 17 45.888 12.950 -5.983 1.00 0.00 H new ATOM 329 N ILE A 18 42.508 14.743 -2.212 1.00 0.00 N ATOM 330 CA ILE A 18 41.737 15.974 -2.042 1.00 0.00 C ATOM 331 C ILE A 18 40.746 15.842 -0.884 1.00 0.00 C ATOM 332 O ILE A 18 40.321 16.841 -0.303 1.00 0.00 O ATOM 333 CB ILE A 18 40.968 16.334 -3.343 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.548 17.811 -3.301 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.717 15.446 -3.501 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.789 18.172 -4.581 1.00 0.00 C ATOM 0 H ILE A 18 42.150 13.939 -1.696 1.00 0.00 H new ATOM 0 HA ILE A 18 42.443 16.773 -1.816 1.00 0.00 H new ATOM 0 HB ILE A 18 41.626 16.162 -4.194 1.00 0.00 H new ATOM 0 HG12 ILE A 18 39.919 17.995 -2.430 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.428 18.446 -3.198 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.193 15.715 -4.418 1.00 0.00 H new ATOM 0 HG22 ILE A 18 40.017 14.399 -3.548 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.055 15.595 -2.648 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.494 19.221 -4.545 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.432 18.005 -5.445 1.00 0.00 H new ATOM 0 HD13 ILE A 18 38.900 17.547 -4.665 1.00 0.00 H new ATOM 348 N GLY A 19 40.379 14.606 -0.561 1.00 0.00 N ATOM 349 CA GLY A 19 39.439 14.358 0.518 1.00 0.00 C ATOM 350 C GLY A 19 40.050 14.606 1.884 1.00 0.00 C ATOM 351 O GLY A 19 39.525 14.149 2.900 1.00 0.00 O ATOM 0 H GLY A 19 40.718 13.766 -1.030 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.567 14.999 0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.088 13.328 0.461 1.00 0.00 H new ATOM 355 N GLY A 20 41.159 15.337 1.912 1.00 0.00 N ATOM 356 CA GLY A 20 41.829 15.639 3.163 1.00 0.00 C ATOM 357 C GLY A 20 42.871 16.727 2.996 1.00 0.00 C ATOM 358 O GLY A 20 42.927 17.672 3.783 1.00 0.00 O ATOM 0 H GLY A 20 41.608 15.728 1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 20 41.093 15.952 3.903 1.00 0.00 H new ATOM 0 HA3 GLY A 20 42.304 14.737 3.548 1.00 0.00 H new ATOM 362 N ALA A 21 43.698 16.594 1.964 1.00 0.00 N ATOM 363 CA ALA A 21 44.739 17.580 1.702 1.00 0.00 C ATOM 364 C ALA A 21 44.116 18.913 1.299 1.00 0.00 C ATOM 365 O ALA A 21 44.821 19.874 0.996 1.00 0.00 O ATOM 366 CB ALA A 21 45.655 17.082 0.595 1.00 0.00 C ATOM 0 H ALA A 21 43.668 15.820 1.301 1.00 0.00 H new ATOM 0 HA ALA A 21 45.322 17.726 2.612 1.00 0.00 H new ATOM 0 HB1 ALA A 21 46.431 17.823 0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 21 46.117 16.143 0.900 1.00 0.00 H new ATOM 0 HB3 ALA A 21 45.074 16.922 -0.313 1.00 0.00 H new ATOM 372 N ALA A 22 42.785 18.961 1.302 1.00 0.00 N ATOM 373 CA ALA A 22 42.061 20.178 0.939 1.00 0.00 C ATOM 374 C ALA A 22 40.695 20.201 1.617 1.00 0.00 C ATOM 375 O ALA A 22 40.228 21.252 2.057 1.00 0.00 O ATOM 376 CB ALA A 22 41.890 20.244 -0.571 1.00 0.00 C ATOM 0 H ALA A 22 42.187 18.173 1.551 1.00 0.00 H new ATOM 0 HA ALA A 22 42.634 21.043 1.274 1.00 0.00 H new ATOM 0 HB1 ALA A 22 41.350 21.153 -0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 22 42.870 20.252 -1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 22 41.327 19.375 -0.912 1.00 0.00 H new ATOM 382 N LEU A 23 40.060 19.034 1.701 1.00 0.00 N ATOM 383 CA LEU A 23 38.746 18.927 2.332 1.00 0.00 C ATOM 384 C LEU A 23 38.888 18.887 3.852 1.00 0.00 C ATOM 385 O LEU A 23 38.353 17.997 4.512 1.00 0.00 O ATOM 386 CB LEU A 23 38.037 17.654 1.844 1.00 0.00 C ATOM 387 CG LEU A 23 36.529 17.700 2.207 1.00 0.00 C ATOM 388 CD1 LEU A 23 35.736 18.454 1.127 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.976 16.271 2.311 1.00 0.00 C ATOM 0 H LEU A 23 40.431 18.154 1.343 1.00 0.00 H new ATOM 0 HA LEU A 23 38.153 19.800 2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 23 38.155 17.556 0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 23 38.500 16.777 2.296 1.00 0.00 H new ATOM 0 HG LEU A 23 36.424 18.216 3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.681 18.476 1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.111 19.474 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 23 35.853 17.947 0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.917 16.308 2.566 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.101 15.762 1.355 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.517 15.727 3.086 1.00 0.00 H new ATOM 401 N ASP A 24 39.612 19.857 4.402 1.00 0.00 N ATOM 402 CA ASP A 24 39.818 19.919 5.846 1.00 0.00 C ATOM 403 C ASP A 24 40.384 21.276 6.251 1.00 0.00 C ATOM 404 O ASP A 24 40.469 21.595 7.437 1.00 0.00 O ATOM 405 CB ASP A 24 40.779 18.813 6.284 1.00 0.00 C ATOM 406 CG ASP A 24 40.908 18.821 7.809 1.00 0.00 C ATOM 407 OD1 ASP A 24 42.005 19.053 8.289 1.00 0.00 O ATOM 408 OD2 ASP A 24 39.907 18.595 8.469 1.00 0.00 O ATOM 0 H ASP A 24 40.063 20.605 3.875 1.00 0.00 H new ATOM 0 HA ASP A 24 38.855 19.780 6.337 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.413 17.844 5.945 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.756 18.963 5.825 1.00 0.00 H new ATOM 413 N HIS A 25 40.770 22.072 5.259 1.00 0.00 N ATOM 414 CA HIS A 25 41.327 23.393 5.525 1.00 0.00 C ATOM 415 C HIS A 25 40.249 24.337 6.049 1.00 0.00 C ATOM 416 O HIS A 25 40.354 24.859 7.159 1.00 0.00 O ATOM 417 CB HIS A 25 41.938 23.971 4.247 1.00 0.00 C ATOM 418 CG HIS A 25 42.661 25.249 4.572 1.00 0.00 C ATOM 419 ND1 HIS A 25 44.013 25.277 4.880 1.00 0.00 N ATOM 420 CD2 HIS A 25 42.233 26.552 4.642 1.00 0.00 C ATOM 421 CE1 HIS A 25 44.348 26.557 5.118 1.00 0.00 C ATOM 422 NE2 HIS A 25 43.301 27.377 4.986 1.00 0.00 N ATOM 0 H HIS A 25 40.708 21.828 4.271 1.00 0.00 H new ATOM 0 HA HIS A 25 42.103 23.291 6.284 1.00 0.00 H new ATOM 0 HB2 HIS A 25 42.628 23.253 3.804 1.00 0.00 H new ATOM 0 HB3 HIS A 25 41.157 24.159 3.510 1.00 0.00 H new ATOM 0 HD2 HIS A 25 41.222 26.886 4.458 1.00 0.00 H new ATOM 0 HE1 HIS A 25 45.343 26.883 5.384 1.00 0.00 H new ATOM 0 HE2 HIS A 25 43.287 28.389 5.110 1.00 0.00 H new ATOM 430 N LEU A 26 39.214 24.550 5.243 1.00 0.00 N ATOM 431 CA LEU A 26 38.122 25.433 5.637 1.00 0.00 C ATOM 432 C LEU A 26 38.659 26.817 6.000 1.00 0.00 C ATOM 433 O LEU A 26 38.927 27.104 7.166 1.00 0.00 O ATOM 434 CB LEU A 26 37.370 24.837 6.834 1.00 0.00 C ATOM 435 CG LEU A 26 37.172 23.331 6.628 1.00 0.00 C ATOM 436 CD1 LEU A 26 36.337 22.769 7.780 1.00 0.00 C ATOM 437 CD2 LEU A 26 36.450 23.075 5.297 1.00 0.00 C ATOM 0 H LEU A 26 39.108 24.127 4.321 1.00 0.00 H new ATOM 0 HA LEU A 26 37.436 25.532 4.796 1.00 0.00 H new ATOM 0 HB2 LEU A 26 37.929 25.017 7.752 1.00 0.00 H new ATOM 0 HB3 LEU A 26 36.403 25.328 6.948 1.00 0.00 H new ATOM 0 HG LEU A 26 38.145 22.839 6.605 1.00 0.00 H new ATOM 0 HD11 LEU A 26 36.194 21.698 7.637 1.00 0.00 H new ATOM 0 HD12 LEU A 26 36.855 22.943 8.723 1.00 0.00 H new ATOM 0 HD13 LEU A 26 35.367 23.265 7.802 1.00 0.00 H new ATOM 0 HD21 LEU A 26 36.313 22.003 5.158 1.00 0.00 H new ATOM 0 HD22 LEU A 26 35.477 23.566 5.310 1.00 0.00 H new ATOM 0 HD23 LEU A 26 37.047 23.474 4.477 1.00 0.00 H new TER 449 LEU A 26