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+ -166:sc=-0.00298 (180deg=-0.173) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 63.250 1.910 -5.414 1.00 0.00 N ATOM 2 CA GLY A 1 62.295 1.378 -4.459 1.00 0.00 C ATOM 3 C GLY A 1 61.361 2.451 -3.933 1.00 0.00 C ATOM 4 O GLY A 1 60.392 2.821 -4.594 1.00 0.00 O ATOM 0 H1 GLY A 1 63.869 1.144 -5.749 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.741 2.322 -6.222 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.825 2.646 -4.956 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.711 0.589 -4.932 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.830 0.923 -3.626 1.00 0.00 H new ATOM 10 N ARG A 2 61.657 2.951 -2.738 1.00 0.00 N ATOM 11 CA ARG A 2 60.831 3.988 -2.130 1.00 0.00 C ATOM 12 C ARG A 2 60.728 5.193 -3.062 1.00 0.00 C ATOM 13 O ARG A 2 61.571 6.089 -3.027 1.00 0.00 O ATOM 14 CB ARG A 2 61.432 4.421 -0.785 1.00 0.00 C ATOM 15 CG ARG A 2 61.190 3.337 0.279 1.00 0.00 C ATOM 16 CD ARG A 2 61.940 2.049 -0.086 1.00 0.00 C ATOM 17 NE ARG A 2 62.102 1.213 1.138 1.00 0.00 N ATOM 18 CZ ARG A 2 61.052 0.708 1.726 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.702 1.130 2.910 1.00 0.00 N ATOM 20 NH2 ARG A 2 60.353 -0.219 1.130 1.00 0.00 N ATOM 0 H ARG A 2 62.456 2.658 -2.175 1.00 0.00 H new ATOM 0 HA ARG A 2 59.833 3.584 -1.960 1.00 0.00 H new ATOM 0 HB2 ARG A 2 62.502 4.599 -0.897 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.984 5.362 -0.464 1.00 0.00 H new ATOM 0 HG2 ARG A 2 61.523 3.695 1.253 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.123 3.132 0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 2 61.390 1.497 -0.848 1.00 0.00 H new ATOM 0 HD3 ARG A 2 62.916 2.289 -0.509 1.00 0.00 H new ATOM 0 HE ARG A 2 63.033 1.036 1.516 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.249 1.854 3.376 1.00 0.00 H new ATOM 0 HH12 ARG A 2 59.881 0.736 3.370 1.00 0.00 H new ATOM 0 HH21 ARG A 2 60.627 -0.549 0.205 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.532 -0.614 1.590 1.00 0.00 H new ATOM 34 N ARG A 3 59.691 5.207 -3.892 1.00 0.00 N ATOM 35 CA ARG A 3 59.491 6.306 -4.830 1.00 0.00 C ATOM 36 C ARG A 3 59.321 7.625 -4.081 1.00 0.00 C ATOM 37 O ARG A 3 59.816 8.664 -4.518 1.00 0.00 O ATOM 38 CB ARG A 3 58.254 6.043 -5.690 1.00 0.00 C ATOM 39 CG ARG A 3 58.102 7.161 -6.723 1.00 0.00 C ATOM 40 CD ARG A 3 57.001 6.790 -7.718 1.00 0.00 C ATOM 41 NE ARG A 3 55.730 6.541 -6.981 1.00 0.00 N ATOM 42 CZ ARG A 3 54.745 5.915 -7.566 1.00 0.00 C ATOM 43 NH1 ARG A 3 53.566 6.469 -7.632 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.942 4.734 -8.088 1.00 0.00 N ATOM 0 H ARG A 3 58.981 4.476 -3.935 1.00 0.00 H new ATOM 0 HA ARG A 3 60.370 6.375 -5.471 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.345 5.080 -6.192 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.365 5.992 -5.061 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.856 8.099 -6.226 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.044 7.316 -7.248 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.863 7.594 -8.441 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.288 5.901 -8.280 1.00 0.00 H new ATOM 0 HE ARG A 3 55.629 6.860 -6.018 1.00 0.00 H new ATOM 0 HH11 ARG A 3 53.413 7.392 -7.226 1.00 0.00 H new ATOM 0 HH12 ARG A 3 52.797 5.979 -8.089 1.00 0.00 H new ATOM 0 HH21 ARG A 3 55.865 4.302 -8.038 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.173 4.244 -8.545 1.00 0.00 H new ATOM 58 N LYS A 4 58.618 7.577 -2.952 1.00 0.00 N ATOM 59 CA LYS A 4 58.388 8.778 -2.154 1.00 0.00 C ATOM 60 C LYS A 4 57.949 8.402 -0.739 1.00 0.00 C ATOM 61 O LYS A 4 56.914 8.862 -0.257 1.00 0.00 O ATOM 62 CB LYS A 4 57.314 9.645 -2.825 1.00 0.00 C ATOM 63 CG LYS A 4 57.340 11.065 -2.247 1.00 0.00 C ATOM 64 CD LYS A 4 56.358 11.947 -3.023 1.00 0.00 C ATOM 65 CE LYS A 4 56.424 13.379 -2.488 1.00 0.00 C ATOM 66 NZ LYS A 4 55.817 13.428 -1.128 1.00 0.00 N ATOM 0 H LYS A 4 58.201 6.727 -2.572 1.00 0.00 H new ATOM 0 HA LYS A 4 59.318 9.343 -2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.485 9.680 -3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.330 9.201 -2.672 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.072 11.045 -1.191 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.347 11.478 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.602 11.933 -4.085 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.345 11.557 -2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.460 13.717 -2.448 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.894 14.055 -3.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.644 14.418 -0.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 54.917 12.907 -1.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.466 12.993 -0.442 1.00 0.00 H new ATOM 80 N ARG A 5 58.745 7.562 -0.081 1.00 0.00 N ATOM 81 CA ARG A 5 58.434 7.129 1.282 1.00 0.00 C ATOM 82 C ARG A 5 56.962 6.732 1.397 1.00 0.00 C ATOM 83 O ARG A 5 56.257 6.628 0.393 1.00 0.00 O ATOM 84 CB ARG A 5 58.744 8.260 2.272 1.00 0.00 C ATOM 85 CG ARG A 5 60.264 8.423 2.425 1.00 0.00 C ATOM 86 CD ARG A 5 60.903 8.792 1.078 1.00 0.00 C ATOM 87 NE ARG A 5 62.207 9.472 1.323 1.00 0.00 N ATOM 88 CZ ARG A 5 63.025 9.692 0.330 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.833 8.748 -0.070 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.036 10.855 -0.262 1.00 0.00 N ATOM 0 H ARG A 5 59.604 7.169 -0.465 1.00 0.00 H new ATOM 0 HA ARG A 5 59.049 6.261 1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.304 9.193 1.920 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.294 8.040 3.240 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.481 9.197 3.161 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.699 7.496 2.799 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.054 7.896 0.476 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.238 9.446 0.514 1.00 0.00 H new ATOM 0 HE ARG A 5 62.460 9.765 2.267 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.825 7.839 0.393 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.473 8.919 -0.846 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.405 11.593 0.051 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.676 11.026 -1.038 1.00 0.00 H new ATOM 104 N LYS A 6 56.505 6.515 2.628 1.00 0.00 N ATOM 105 CA LYS A 6 55.115 6.137 2.864 1.00 0.00 C ATOM 106 C LYS A 6 54.205 7.354 2.727 1.00 0.00 C ATOM 107 O LYS A 6 53.581 7.788 3.695 1.00 0.00 O ATOM 108 CB LYS A 6 54.965 5.534 4.265 1.00 0.00 C ATOM 109 CG LYS A 6 56.090 4.525 4.524 1.00 0.00 C ATOM 110 CD LYS A 6 56.069 3.424 3.452 1.00 0.00 C ATOM 111 CE LYS A 6 56.882 2.217 3.930 1.00 0.00 C ATOM 112 NZ LYS A 6 56.869 1.161 2.879 1.00 0.00 N ATOM 0 H LYS A 6 57.073 6.594 3.472 1.00 0.00 H new ATOM 0 HA LYS A 6 54.826 5.394 2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.994 6.324 5.015 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.996 5.043 4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 6 57.054 5.033 4.515 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.972 4.083 5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.042 3.123 3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.482 3.805 2.518 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.907 2.518 4.145 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.463 1.827 4.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.421 0.341 3.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.889 0.867 2.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 57.288 1.536 2.004 1.00 0.00 H new ATOM 126 N TRP A 7 54.137 7.902 1.516 1.00 0.00 N ATOM 127 CA TRP A 7 53.305 9.074 1.252 1.00 0.00 C ATOM 128 C TRP A 7 52.959 9.156 -0.230 1.00 0.00 C ATOM 129 O TRP A 7 52.408 10.155 -0.695 1.00 0.00 O ATOM 130 CB TRP A 7 54.041 10.346 1.680 1.00 0.00 C ATOM 131 CG TRP A 7 54.216 10.347 3.164 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.356 10.009 3.814 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.245 10.696 4.193 1.00 0.00 C ATOM 134 NE1 TRP A 7 55.149 10.128 5.178 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.866 10.547 5.467 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.893 11.124 4.150 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.170 10.815 6.659 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.190 11.395 5.347 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.828 11.240 6.600 1.00 0.00 C ATOM 0 H TRP A 7 54.647 7.555 0.704 1.00 0.00 H new ATOM 0 HA TRP A 7 52.383 8.981 1.826 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.013 10.399 1.189 1.00 0.00 H new ATOM 0 HB3 TRP A 7 53.478 11.226 1.369 1.00 0.00 H new ATOM 0 HD1 TRP A 7 56.277 9.697 3.344 1.00 0.00 H new ATOM 0 HE1 TRP A 7 55.859 9.930 5.884 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.398 11.244 3.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.661 10.696 7.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.161 11.722 5.304 1.00 0.00 H new ATOM 0 HH2 TRP A 7 51.287 11.447 7.511 1.00 0.00 H new ATOM 150 N LEU A 8 53.286 8.098 -0.968 1.00 0.00 N ATOM 151 CA LEU A 8 53.005 8.055 -2.403 1.00 0.00 C ATOM 152 C LEU A 8 51.553 8.465 -2.662 1.00 0.00 C ATOM 153 O LEU A 8 51.285 9.529 -3.219 1.00 0.00 O ATOM 154 CB LEU A 8 53.279 6.632 -2.977 1.00 0.00 C ATOM 155 CG LEU A 8 54.248 5.843 -2.057 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.462 5.150 -0.922 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.989 4.775 -2.879 1.00 0.00 C ATOM 0 H LEU A 8 53.743 7.263 -0.600 1.00 0.00 H new ATOM 0 HA LEU A 8 53.667 8.757 -2.909 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.340 6.088 -3.075 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.706 6.714 -3.977 1.00 0.00 H new ATOM 0 HG LEU A 8 54.965 6.541 -1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.154 4.600 -0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.941 5.901 -0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.736 4.459 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.669 4.223 -2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.266 4.087 -3.317 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.558 5.257 -3.674 1.00 0.00 H new ATOM 169 N ARG A 9 50.626 7.611 -2.243 1.00 0.00 N ATOM 170 CA ARG A 9 49.206 7.888 -2.420 1.00 0.00 C ATOM 171 C ARG A 9 48.373 6.896 -1.617 1.00 0.00 C ATOM 172 O ARG A 9 47.191 6.693 -1.897 1.00 0.00 O ATOM 173 CB ARG A 9 48.823 7.830 -3.911 1.00 0.00 C ATOM 174 CG ARG A 9 49.527 6.652 -4.604 1.00 0.00 C ATOM 175 CD ARG A 9 49.109 5.320 -3.963 1.00 0.00 C ATOM 176 NE ARG A 9 49.365 4.212 -4.925 1.00 0.00 N ATOM 177 CZ ARG A 9 49.009 2.992 -4.625 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.923 2.781 -3.933 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.740 1.985 -5.017 1.00 0.00 N ATOM 0 H ARG A 9 50.831 6.725 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 9 49.001 8.894 -2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.743 7.725 -4.011 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.099 8.764 -4.400 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.277 6.645 -5.665 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.608 6.773 -4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.668 5.155 -3.042 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.053 5.348 -3.694 1.00 0.00 H new ATOM 0 HE ARG A 9 49.818 4.406 -5.818 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.352 3.569 -3.627 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.645 1.828 -3.699 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.589 2.151 -5.557 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.463 1.032 -4.783 1.00 0.00 H new ATOM 193 N ARG A 10 48.994 6.286 -0.609 1.00 0.00 N ATOM 194 CA ARG A 10 48.297 5.321 0.241 1.00 0.00 C ATOM 195 C ARG A 10 46.909 5.854 0.619 1.00 0.00 C ATOM 196 O ARG A 10 45.931 5.620 -0.090 1.00 0.00 O ATOM 197 CB ARG A 10 49.133 5.041 1.511 1.00 0.00 C ATOM 198 CG ARG A 10 49.920 6.305 1.915 1.00 0.00 C ATOM 199 CD ARG A 10 50.338 6.213 3.387 1.00 0.00 C ATOM 200 NE ARG A 10 51.049 7.463 3.783 1.00 0.00 N ATOM 201 CZ ARG A 10 51.216 7.748 5.047 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.080 7.078 5.759 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.515 8.701 5.598 1.00 0.00 N ATOM 0 H ARG A 10 49.971 6.441 -0.362 1.00 0.00 H new ATOM 0 HA ARG A 10 48.170 4.388 -0.309 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.478 4.734 2.327 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.822 4.217 1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.802 6.412 1.284 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.306 7.192 1.757 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.460 6.067 4.017 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.986 5.350 3.538 1.00 0.00 H new ATOM 0 HE ARG A 10 51.405 8.096 3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.626 6.331 5.329 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.210 7.301 6.746 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.837 9.223 5.042 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.645 8.924 6.585 1.00 0.00 H new ATOM 217 N ILE A 11 46.839 6.574 1.734 1.00 0.00 N ATOM 218 CA ILE A 11 45.576 7.143 2.189 1.00 0.00 C ATOM 219 C ILE A 11 45.205 8.337 1.316 1.00 0.00 C ATOM 220 O ILE A 11 44.042 8.733 1.246 1.00 0.00 O ATOM 221 CB ILE A 11 45.677 7.601 3.663 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.371 8.278 4.124 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.827 8.600 3.806 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.163 7.355 3.887 1.00 0.00 C ATOM 0 H ILE A 11 47.637 6.776 2.336 1.00 0.00 H new ATOM 0 HA ILE A 11 44.807 6.374 2.113 1.00 0.00 H new ATOM 0 HB ILE A 11 45.855 6.722 4.282 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.440 8.529 5.182 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.231 9.214 3.583 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.900 8.924 4.844 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.761 8.124 3.508 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.640 9.464 3.168 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.253 7.854 4.220 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.083 7.126 2.824 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.296 6.430 4.449 1.00 0.00 H new ATOM 236 N GLY A 12 46.207 8.903 0.647 1.00 0.00 N ATOM 237 CA GLY A 12 45.974 10.045 -0.218 1.00 0.00 C ATOM 238 C GLY A 12 44.961 9.729 -1.297 1.00 0.00 C ATOM 239 O GLY A 12 44.056 10.518 -1.562 1.00 0.00 O ATOM 0 H GLY A 12 47.177 8.590 0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.621 10.887 0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.913 10.351 -0.678 1.00 0.00 H new ATOM 243 N LYS A 13 45.101 8.562 -1.914 1.00 0.00 N ATOM 244 CA LYS A 13 44.171 8.152 -2.958 1.00 0.00 C ATOM 245 C LYS A 13 42.737 8.269 -2.448 1.00 0.00 C ATOM 246 O LYS A 13 41.781 8.214 -3.221 1.00 0.00 O ATOM 247 CB LYS A 13 44.468 6.702 -3.376 1.00 0.00 C ATOM 248 CG LYS A 13 43.454 6.210 -4.452 1.00 0.00 C ATOM 249 CD LYS A 13 42.363 5.313 -3.822 1.00 0.00 C ATOM 250 CE LYS A 13 42.961 3.983 -3.308 1.00 0.00 C ATOM 251 NZ LYS A 13 41.956 2.898 -3.485 1.00 0.00 N ATOM 0 H LYS A 13 45.841 7.890 -1.712 1.00 0.00 H new ATOM 0 HA LYS A 13 44.291 8.802 -3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.482 6.634 -3.770 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.421 6.051 -2.503 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.988 7.068 -4.936 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.983 5.655 -5.227 1.00 0.00 H new ATOM 0 HD2 LYS A 13 41.885 5.842 -2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 13 41.588 5.105 -4.560 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.873 3.744 -3.855 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.235 4.075 -2.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.351 1.999 -3.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 41.098 3.128 -2.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 41.716 2.808 -4.493 1.00 0.00 H new ATOM 265 N GLY A 14 42.602 8.436 -1.130 1.00 0.00 N ATOM 266 CA GLY A 14 41.296 8.563 -0.495 1.00 0.00 C ATOM 267 C GLY A 14 40.934 10.008 -0.202 1.00 0.00 C ATOM 268 O GLY A 14 39.755 10.359 -0.168 1.00 0.00 O ATOM 0 H GLY A 14 43.388 8.486 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.536 8.125 -1.142 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.290 7.994 0.435 1.00 0.00 H new ATOM 272 N VAL A 15 41.951 10.855 0.023 1.00 0.00 N ATOM 273 CA VAL A 15 41.717 12.278 0.328 1.00 0.00 C ATOM 274 C VAL A 15 42.527 13.182 -0.601 1.00 0.00 C ATOM 275 O VAL A 15 42.019 14.193 -1.088 1.00 0.00 O ATOM 276 CB VAL A 15 42.102 12.601 1.786 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.143 11.878 2.736 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.536 12.137 2.065 1.00 0.00 C ATOM 0 H VAL A 15 42.934 10.584 0.000 1.00 0.00 H new ATOM 0 HA VAL A 15 40.653 12.465 0.180 1.00 0.00 H new ATOM 0 HB VAL A 15 42.037 13.678 1.942 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.413 12.105 3.767 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.123 12.211 2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.210 10.803 2.571 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.799 12.369 3.097 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.608 11.061 1.905 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.222 12.650 1.391 1.00 0.00 H new ATOM 288 N LYS A 16 43.782 12.821 -0.843 1.00 0.00 N ATOM 289 CA LYS A 16 44.637 13.619 -1.715 1.00 0.00 C ATOM 290 C LYS A 16 43.963 13.841 -3.065 1.00 0.00 C ATOM 291 O LYS A 16 43.824 14.975 -3.522 1.00 0.00 O ATOM 292 CB LYS A 16 45.990 12.912 -1.913 1.00 0.00 C ATOM 293 CG LYS A 16 46.989 13.815 -2.697 1.00 0.00 C ATOM 294 CD LYS A 16 47.017 13.438 -4.188 1.00 0.00 C ATOM 295 CE LYS A 16 48.075 14.280 -4.903 1.00 0.00 C ATOM 296 NZ LYS A 16 47.990 14.043 -6.372 1.00 0.00 N ATOM 0 H LYS A 16 44.227 11.990 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 16 44.805 14.589 -1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.414 12.654 -0.942 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.839 11.978 -2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.702 14.861 -2.588 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.988 13.712 -2.273 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.241 12.378 -4.303 1.00 0.00 H new ATOM 0 HD3 LYS A 16 46.038 13.607 -4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 16 47.922 15.337 -4.685 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.069 14.020 -4.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.709 14.615 -6.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.156 13.036 -6.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.045 14.312 -6.713 1.00 0.00 H new ATOM 310 N ILE A 17 43.545 12.748 -3.700 1.00 0.00 N ATOM 311 CA ILE A 17 42.885 12.835 -4.999 1.00 0.00 C ATOM 312 C ILE A 17 41.471 13.406 -4.837 1.00 0.00 C ATOM 313 O ILE A 17 40.672 13.406 -5.774 1.00 0.00 O ATOM 314 CB ILE A 17 42.830 11.433 -5.678 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.634 11.574 -7.214 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.685 10.598 -5.077 1.00 0.00 C ATOM 317 CD1 ILE A 17 43.992 11.726 -7.915 1.00 0.00 C ATOM 0 H ILE A 17 43.651 11.800 -3.339 1.00 0.00 H new ATOM 0 HA ILE A 17 43.461 13.504 -5.638 1.00 0.00 H new ATOM 0 HB ILE A 17 43.777 10.925 -5.494 1.00 0.00 H new ATOM 0 HG12 ILE A 17 42.113 10.699 -7.602 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.008 12.440 -7.429 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.656 9.621 -5.559 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.850 10.471 -4.007 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.737 11.111 -5.239 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.838 11.824 -8.990 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.498 12.615 -7.539 1.00 0.00 H new ATOM 0 HD13 ILE A 17 44.605 10.847 -7.715 1.00 0.00 H new ATOM 329 N ILE A 18 41.170 13.892 -3.637 1.00 0.00 N ATOM 330 CA ILE A 18 39.856 14.461 -3.361 1.00 0.00 C ATOM 331 C ILE A 18 38.761 13.430 -3.629 1.00 0.00 C ATOM 332 O ILE A 18 38.133 13.439 -4.688 1.00 0.00 O ATOM 333 CB ILE A 18 39.599 15.703 -4.239 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.838 16.608 -4.206 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.381 16.473 -3.708 1.00 0.00 C ATOM 336 CD1 ILE A 18 40.574 17.897 -4.995 1.00 0.00 C ATOM 0 H ILE A 18 41.813 13.903 -2.845 1.00 0.00 H new ATOM 0 HA ILE A 18 39.836 14.753 -2.311 1.00 0.00 H new ATOM 0 HB ILE A 18 39.401 15.390 -5.264 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.093 16.850 -3.174 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.693 16.082 -4.630 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.204 17.349 -4.332 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.503 15.827 -3.732 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.570 16.790 -2.682 1.00 0.00 H new ATOM 0 HD11 ILE A 18 41.460 18.531 -4.964 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.342 17.649 -6.031 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.732 18.429 -4.552 1.00 0.00 H new ATOM 348 N GLY A 19 38.539 12.545 -2.664 1.00 0.00 N ATOM 349 CA GLY A 19 37.523 11.518 -2.805 1.00 0.00 C ATOM 350 C GLY A 19 36.123 12.090 -2.692 1.00 0.00 C ATOM 351 O GLY A 19 35.773 12.702 -1.684 1.00 0.00 O ATOM 0 H GLY A 19 39.048 12.521 -1.781 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.637 11.024 -3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.667 10.757 -2.039 1.00 0.00 H new ATOM 355 N GLY A 20 35.320 11.889 -3.732 1.00 0.00 N ATOM 356 CA GLY A 20 33.958 12.391 -3.738 1.00 0.00 C ATOM 357 C GLY A 20 33.217 12.037 -2.464 1.00 0.00 C ATOM 358 O GLY A 20 32.610 12.899 -1.828 1.00 0.00 O ATOM 0 H GLY A 20 35.591 11.384 -4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.971 13.474 -3.861 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.424 11.980 -4.594 1.00 0.00 H new ATOM 362 N ALA A 21 33.263 10.761 -2.092 1.00 0.00 N ATOM 363 CA ALA A 21 32.586 10.301 -0.885 1.00 0.00 C ATOM 364 C ALA A 21 32.947 11.186 0.305 1.00 0.00 C ATOM 365 O ALA A 21 32.086 11.541 1.110 1.00 0.00 O ATOM 366 CB ALA A 21 32.975 8.859 -0.593 1.00 0.00 C ATOM 0 H ALA A 21 33.759 10.032 -2.605 1.00 0.00 H new ATOM 0 HA ALA A 21 31.510 10.360 -1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.466 8.521 0.310 1.00 0.00 H new ATOM 0 HB2 ALA A 21 32.684 8.227 -1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.053 8.795 -0.447 1.00 0.00 H new ATOM 372 N ALA A 22 34.224 11.539 0.408 1.00 0.00 N ATOM 373 CA ALA A 22 34.688 12.384 1.503 1.00 0.00 C ATOM 374 C ALA A 22 34.244 13.828 1.288 1.00 0.00 C ATOM 375 O ALA A 22 33.921 14.536 2.242 1.00 0.00 O ATOM 376 CB ALA A 22 36.205 12.319 1.596 1.00 0.00 C ATOM 0 H ALA A 22 34.952 11.256 -0.248 1.00 0.00 H new ATOM 0 HA ALA A 22 34.253 12.020 2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.547 12.952 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 22 36.515 11.290 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 22 36.642 12.669 0.661 1.00 0.00 H new ATOM 382 N LEU A 23 34.230 14.257 0.028 1.00 0.00 N ATOM 383 CA LEU A 23 33.824 15.620 -0.307 1.00 0.00 C ATOM 384 C LEU A 23 32.301 15.739 -0.303 1.00 0.00 C ATOM 385 O LEU A 23 31.704 16.221 -1.266 1.00 0.00 O ATOM 386 CB LEU A 23 34.370 15.996 -1.695 1.00 0.00 C ATOM 387 CG LEU A 23 34.277 17.528 -1.919 1.00 0.00 C ATOM 388 CD1 LEU A 23 35.504 18.239 -1.326 1.00 0.00 C ATOM 389 CD2 LEU A 23 34.217 17.830 -3.422 1.00 0.00 C ATOM 0 H LEU A 23 34.493 13.684 -0.774 1.00 0.00 H new ATOM 0 HA LEU A 23 34.230 16.301 0.441 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.407 15.672 -1.784 1.00 0.00 H new ATOM 0 HB3 LEU A 23 33.805 15.475 -2.468 1.00 0.00 H new ATOM 0 HG LEU A 23 33.375 17.889 -1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 23 35.419 19.313 -1.494 1.00 0.00 H new ATOM 0 HD12 LEU A 23 35.556 18.042 -0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 23 36.408 17.867 -1.808 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.152 18.907 -3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.116 17.449 -3.906 1.00 0.00 H new ATOM 0 HD23 LEU A 23 33.340 17.349 -3.855 1.00 0.00 H new ATOM 401 N ASP A 24 31.680 15.296 0.784 1.00 0.00 N ATOM 402 CA ASP A 24 30.227 15.358 0.900 1.00 0.00 C ATOM 403 C ASP A 24 29.792 15.086 2.335 1.00 0.00 C ATOM 404 O ASP A 24 29.082 15.887 2.942 1.00 0.00 O ATOM 405 CB ASP A 24 29.582 14.333 -0.035 1.00 0.00 C ATOM 406 CG ASP A 24 28.070 14.556 -0.072 1.00 0.00 C ATOM 407 OD1 ASP A 24 27.655 15.594 -0.561 1.00 0.00 O ATOM 408 OD2 ASP A 24 27.351 13.685 0.388 1.00 0.00 O ATOM 0 H ASP A 24 32.155 14.893 1.592 1.00 0.00 H new ATOM 0 HA ASP A 24 29.902 16.360 0.618 1.00 0.00 H new ATOM 0 HB2 ASP A 24 29.999 14.427 -1.038 1.00 0.00 H new ATOM 0 HB3 ASP A 24 29.803 13.322 0.308 1.00 0.00 H new ATOM 413 N HIS A 25 30.223 13.948 2.874 1.00 0.00 N ATOM 414 CA HIS A 25 29.875 13.575 4.242 1.00 0.00 C ATOM 415 C HIS A 25 30.761 14.314 5.241 1.00 0.00 C ATOM 416 O HIS A 25 31.819 13.819 5.631 1.00 0.00 O ATOM 417 CB HIS A 25 30.044 12.066 4.429 1.00 0.00 C ATOM 418 CG HIS A 25 29.548 11.671 5.793 1.00 0.00 C ATOM 419 ND1 HIS A 25 30.402 11.227 6.790 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.289 11.646 6.338 1.00 0.00 C ATOM 421 CE1 HIS A 25 29.653 10.956 7.874 1.00 0.00 C ATOM 422 NE2 HIS A 25 28.358 11.195 7.654 1.00 0.00 N ATOM 0 H HIS A 25 30.811 13.271 2.387 1.00 0.00 H new ATOM 0 HA HIS A 25 28.836 13.851 4.421 1.00 0.00 H new ATOM 0 HB2 HIS A 25 29.490 11.529 3.659 1.00 0.00 H new ATOM 0 HB3 HIS A 25 31.093 11.790 4.318 1.00 0.00 H new ATOM 0 HD2 HIS A 25 27.383 11.932 5.825 1.00 0.00 H new ATOM 0 HE1 HIS A 25 30.051 10.590 8.809 1.00 0.00 H new ATOM 0 HE2 HIS A 25 27.585 11.073 8.309 1.00 0.00 H new ATOM 430 N LEU A 26 30.322 15.499 5.651 1.00 0.00 N ATOM 431 CA LEU A 26 31.086 16.295 6.606 1.00 0.00 C ATOM 432 C LEU A 26 31.310 15.501 7.892 1.00 0.00 C ATOM 433 O LEU A 26 32.397 14.971 8.124 1.00 0.00 O ATOM 434 CB LEU A 26 30.333 17.601 6.921 1.00 0.00 C ATOM 435 CG LEU A 26 30.510 18.606 5.774 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.946 18.023 4.470 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.766 19.900 6.123 1.00 0.00 C ATOM 0 H LEU A 26 29.450 15.927 5.341 1.00 0.00 H new ATOM 0 HA LEU A 26 32.054 16.538 6.168 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.274 17.391 7.070 1.00 0.00 H new ATOM 0 HB3 LEU A 26 30.707 18.030 7.851 1.00 0.00 H new ATOM 0 HG LEU A 26 31.571 18.814 5.636 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.077 18.744 3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 26 30.476 17.103 4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.885 17.808 4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 26 29.887 20.619 5.313 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.707 19.684 6.262 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.175 20.318 7.043 1.00 0.00 H new TER 449 LEU A 26