USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 237 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+ -116:sc= 0.101 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 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 SER OG : rot 76:sc= 0.934 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 165:sc= 1.02 (180deg=0.875) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= 0.452 K(o=0.45,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.338 -6.661 -0.162 1.00 0.00 N ATOM 2 CA GLY A 1 -18.254 -7.597 0.086 1.00 0.00 C ATOM 3 C GLY A 1 -17.189 -6.975 0.992 1.00 0.00 C ATOM 4 O GLY A 1 -17.187 -5.765 1.212 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.219 -7.035 0.244 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.115 -5.746 0.280 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.456 -6.531 -1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.648 -8.501 0.550 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.803 -7.895 -0.860 1.00 0.00 H new ATOM 8 N LEU A 2 -16.310 -7.831 1.493 1.00 0.00 N ATOM 9 CA LEU A 2 -15.245 -7.381 2.373 1.00 0.00 C ATOM 10 C LEU A 2 -14.239 -6.556 1.567 1.00 0.00 C ATOM 11 O LEU A 2 -13.606 -5.648 2.101 1.00 0.00 O ATOM 12 CB LEU A 2 -14.620 -8.568 3.108 1.00 0.00 C ATOM 13 CG LEU A 2 -13.484 -8.233 4.078 1.00 0.00 C ATOM 14 CD1 LEU A 2 -13.997 -7.402 5.256 1.00 0.00 C ATOM 15 CD2 LEU A 2 -12.768 -9.503 4.541 1.00 0.00 C ATOM 0 H LEU A 2 -16.314 -8.834 1.306 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.642 -6.729 3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.406 -9.081 3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.242 -9.271 2.366 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.751 -7.624 3.550 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.170 -7.177 5.930 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.426 -6.471 4.885 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.761 -7.965 5.793 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.965 -9.238 5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.478 -10.157 5.047 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.350 -10.020 3.678 1.00 0.00 H new ATOM 27 N PHE A 3 -14.122 -6.904 0.294 1.00 0.00 N ATOM 28 CA PHE A 3 -13.216 -6.197 -0.595 1.00 0.00 C ATOM 29 C PHE A 3 -13.515 -4.696 -0.602 1.00 0.00 C ATOM 30 O PHE A 3 -12.599 -3.878 -0.651 1.00 0.00 O ATOM 31 CB PHE A 3 -13.441 -6.757 -2.000 1.00 0.00 C ATOM 32 CG PHE A 3 -12.588 -6.087 -3.081 1.00 0.00 C ATOM 33 CD1 PHE A 3 -11.241 -6.272 -3.096 1.00 0.00 C ATOM 34 CD2 PHE A 3 -13.178 -5.308 -4.026 1.00 0.00 C ATOM 35 CE1 PHE A 3 -10.450 -5.651 -4.098 1.00 0.00 C ATOM 36 CE2 PHE A 3 -12.387 -4.686 -5.028 1.00 0.00 C ATOM 37 CZ PHE A 3 -11.040 -4.871 -5.043 1.00 0.00 C ATOM 0 H PHE A 3 -14.640 -7.666 -0.143 1.00 0.00 H new ATOM 0 HA PHE A 3 -12.187 -6.333 -0.263 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -13.227 -7.826 -1.993 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.493 -6.645 -2.261 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.773 -6.892 -2.345 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -14.248 -5.162 -4.015 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.380 -5.798 -4.110 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -12.855 -4.066 -5.778 1.00 0.00 H new ATOM 0 HZ PHE A 3 -10.439 -4.398 -5.805 1.00 0.00 H new ATOM 47 N GLY A 4 -14.802 -4.382 -0.554 1.00 0.00 N ATOM 48 CA GLY A 4 -15.234 -2.995 -0.557 1.00 0.00 C ATOM 49 C GLY A 4 -14.660 -2.239 0.643 1.00 0.00 C ATOM 50 O GLY A 4 -14.193 -1.110 0.505 1.00 0.00 O ATOM 0 H GLY A 4 -15.559 -5.065 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.915 -2.513 -1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.323 -2.949 -0.533 1.00 0.00 H new ATOM 54 N LYS A 5 -14.714 -2.893 1.794 1.00 0.00 N ATOM 55 CA LYS A 5 -14.239 -2.283 3.025 1.00 0.00 C ATOM 56 C LYS A 5 -12.716 -2.148 2.967 1.00 0.00 C ATOM 57 O LYS A 5 -12.176 -1.068 3.201 1.00 0.00 O ATOM 58 CB LYS A 5 -14.741 -3.066 4.239 1.00 0.00 C ATOM 59 CG LYS A 5 -16.258 -2.934 4.389 1.00 0.00 C ATOM 60 CD LYS A 5 -16.777 -3.821 5.522 1.00 0.00 C ATOM 61 CE LYS A 5 -18.278 -3.612 5.738 1.00 0.00 C ATOM 62 NZ LYS A 5 -18.768 -4.480 6.832 1.00 0.00 N ATOM 0 H LYS A 5 -15.079 -3.839 1.900 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.645 -1.277 3.133 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.473 -4.117 4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -14.250 -2.700 5.141 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.518 -1.894 4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.745 -3.211 3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.582 -4.868 5.288 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -16.238 -3.594 6.442 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.475 -2.567 5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.819 -3.835 4.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -19.788 -4.327 6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.597 -5.476 6.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -18.264 -4.248 7.712 1.00 0.00 H new ATOM 76 N LEU A 6 -12.067 -3.259 2.653 1.00 0.00 N ATOM 77 CA LEU A 6 -10.623 -3.262 2.491 1.00 0.00 C ATOM 78 C LEU A 6 -10.206 -2.055 1.647 1.00 0.00 C ATOM 79 O LEU A 6 -9.286 -1.325 2.013 1.00 0.00 O ATOM 80 CB LEU A 6 -10.150 -4.601 1.925 1.00 0.00 C ATOM 81 CG LEU A 6 -10.108 -5.770 2.913 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.076 -7.110 2.175 1.00 0.00 C ATOM 83 CD2 LEU A 6 -8.935 -5.623 3.886 1.00 0.00 C ATOM 0 H LEU A 6 -12.514 -4.164 2.506 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.131 -3.160 3.458 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.804 -4.874 1.097 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.151 -4.465 1.511 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.023 -5.750 3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.046 -7.924 2.900 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.969 -7.207 1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.190 -7.156 1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.928 -6.466 4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.999 -5.604 3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.042 -4.695 4.447 1.00 0.00 H new ATOM 95 N ILE A 7 -10.903 -1.883 0.533 1.00 0.00 N ATOM 96 CA ILE A 7 -10.523 -0.872 -0.439 1.00 0.00 C ATOM 97 C ILE A 7 -10.723 0.516 0.171 1.00 0.00 C ATOM 98 O ILE A 7 -9.826 1.357 0.116 1.00 0.00 O ATOM 99 CB ILE A 7 -11.280 -1.082 -1.752 1.00 0.00 C ATOM 100 CG1 ILE A 7 -10.709 -2.269 -2.531 1.00 0.00 C ATOM 101 CG2 ILE A 7 -11.291 0.200 -2.588 1.00 0.00 C ATOM 102 CD1 ILE A 7 -9.460 -1.861 -3.315 1.00 0.00 C ATOM 0 H ILE A 7 -11.729 -2.427 0.282 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.466 -0.961 -0.689 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.316 -1.322 -1.515 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.462 -3.076 -1.841 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.463 -2.655 -3.217 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.835 0.025 -3.516 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.779 0.996 -2.026 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.267 0.493 -2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.074 -2.723 -3.859 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.715 -1.071 -4.021 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.699 -1.498 -2.624 1.00 0.00 H new ATOM 114 N LYS A 8 -11.903 0.714 0.741 1.00 0.00 N ATOM 115 CA LYS A 8 -12.198 1.952 1.441 1.00 0.00 C ATOM 116 C LYS A 8 -11.018 2.315 2.345 1.00 0.00 C ATOM 117 O LYS A 8 -10.575 3.462 2.363 1.00 0.00 O ATOM 118 CB LYS A 8 -13.531 1.842 2.184 1.00 0.00 C ATOM 119 CG LYS A 8 -14.708 2.090 1.239 1.00 0.00 C ATOM 120 CD LYS A 8 -16.041 1.956 1.976 1.00 0.00 C ATOM 121 CE LYS A 8 -17.218 2.224 1.035 1.00 0.00 C ATOM 122 NZ LYS A 8 -18.500 2.123 1.767 1.00 0.00 N ATOM 0 H LYS A 8 -12.666 0.037 0.732 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.321 2.771 0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.621 0.852 2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.557 2.564 3.000 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.627 3.087 0.805 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.672 1.379 0.413 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.128 0.955 2.397 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -16.071 2.657 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -17.121 3.217 0.595 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -17.204 1.508 0.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.288 2.308 1.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -18.598 1.168 2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -18.517 2.823 2.536 1.00 0.00 H new ATOM 136 N LYS A 9 -10.542 1.316 3.074 1.00 0.00 N ATOM 137 CA LYS A 9 -9.539 1.549 4.098 1.00 0.00 C ATOM 138 C LYS A 9 -8.165 1.682 3.439 1.00 0.00 C ATOM 139 O LYS A 9 -7.322 2.451 3.900 1.00 0.00 O ATOM 140 CB LYS A 9 -9.603 0.459 5.169 1.00 0.00 C ATOM 141 CG LYS A 9 -10.930 0.514 5.930 1.00 0.00 C ATOM 142 CD LYS A 9 -10.907 1.615 6.992 1.00 0.00 C ATOM 143 CE LYS A 9 -12.163 1.561 7.865 1.00 0.00 C ATOM 144 NZ LYS A 9 -12.156 2.664 8.851 1.00 0.00 N ATOM 0 H LYS A 9 -10.833 0.343 2.975 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.737 2.487 4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.487 -0.520 4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.774 0.581 5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.747 0.695 5.231 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.122 -0.449 6.403 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.021 1.504 7.617 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.837 2.590 6.509 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.052 1.631 7.238 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.213 0.603 8.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.015 2.613 9.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.317 2.580 9.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.131 3.576 8.352 1.00 0.00 H new ATOM 158 N PHE A 10 -7.980 0.920 2.370 1.00 0.00 N ATOM 159 CA PHE A 10 -6.658 0.749 1.793 1.00 0.00 C ATOM 160 C PHE A 10 -6.724 0.741 0.264 1.00 0.00 C ATOM 161 O PHE A 10 -6.383 -0.256 -0.371 1.00 0.00 O ATOM 162 CB PHE A 10 -6.132 -0.605 2.275 1.00 0.00 C ATOM 163 CG PHE A 10 -6.163 -0.778 3.795 1.00 0.00 C ATOM 164 CD1 PHE A 10 -5.418 0.037 4.588 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.936 -1.748 4.353 1.00 0.00 C ATOM 166 CE1 PHE A 10 -5.446 -0.123 5.999 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.963 -1.910 5.764 1.00 0.00 C ATOM 168 CZ PHE A 10 -6.218 -1.093 6.557 1.00 0.00 C ATOM 0 H PHE A 10 -8.724 0.414 1.889 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.010 1.570 2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.724 -1.397 1.817 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.107 -0.731 1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.804 0.807 4.145 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.529 -2.395 3.724 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.854 0.525 6.628 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.575 -2.682 6.207 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.240 -1.215 7.630 1.00 0.00 H new ATOM 178 N GLY A 11 -7.164 1.864 -0.283 1.00 0.00 N ATOM 179 CA GLY A 11 -7.150 2.050 -1.724 1.00 0.00 C ATOM 180 C GLY A 11 -5.720 2.023 -2.268 1.00 0.00 C ATOM 181 O GLY A 11 -5.101 3.069 -2.449 1.00 0.00 O ATOM 0 H GLY A 11 -7.533 2.655 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.739 1.266 -2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.621 3.000 -1.976 1.00 0.00 H new ATOM 185 N ARG A 12 -5.238 0.812 -2.511 1.00 0.00 N ATOM 186 CA ARG A 12 -3.907 0.635 -3.065 1.00 0.00 C ATOM 187 C ARG A 12 -2.857 1.226 -2.123 1.00 0.00 C ATOM 188 O ARG A 12 -1.770 1.604 -2.557 1.00 0.00 O ATOM 189 CB ARG A 12 -3.786 1.305 -4.435 1.00 0.00 C ATOM 190 CG ARG A 12 -4.899 0.835 -5.375 1.00 0.00 C ATOM 191 CD ARG A 12 -4.723 1.429 -6.774 1.00 0.00 C ATOM 192 NE ARG A 12 -5.836 1.000 -7.650 1.00 0.00 N ATOM 193 CZ ARG A 12 -5.921 1.294 -8.955 1.00 0.00 C ATOM 194 NH1 ARG A 12 -4.990 2.067 -9.530 1.00 0.00 N ATOM 195 NH2 ARG A 12 -6.937 0.814 -9.684 1.00 0.00 N ATOM 0 H ARG A 12 -5.746 -0.055 -2.334 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.737 -0.435 -3.180 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.835 2.388 -4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.814 1.075 -4.872 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.894 -0.253 -5.435 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.868 1.127 -4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.694 2.517 -6.715 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.771 1.108 -7.197 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.585 0.446 -7.235 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.216 2.432 -8.975 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.055 2.290 -10.523 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.645 0.225 -9.246 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.002 1.037 -10.677 1.00 0.00 H new ATOM 209 N LYS A 13 -3.218 1.287 -0.849 1.00 0.00 N ATOM 210 CA LYS A 13 -2.285 1.730 0.173 1.00 0.00 C ATOM 211 C LYS A 13 -1.276 0.614 0.454 1.00 0.00 C ATOM 212 O LYS A 13 -0.092 0.878 0.651 1.00 0.00 O ATOM 213 CB LYS A 13 -3.039 2.204 1.417 1.00 0.00 C ATOM 214 CG LYS A 13 -3.831 3.480 1.124 1.00 0.00 C ATOM 215 CD LYS A 13 -2.942 4.719 1.245 1.00 0.00 C ATOM 216 CE LYS A 13 -3.752 5.999 1.032 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.878 7.189 1.138 1.00 0.00 N ATOM 0 H LYS A 13 -4.144 1.037 -0.502 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.718 2.593 -0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.717 1.421 1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.333 2.388 2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.253 3.428 0.120 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.668 3.560 1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.474 4.740 2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.138 4.667 0.511 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.228 5.976 0.052 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.550 6.059 1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.444 8.049 0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.443 7.218 2.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.132 7.137 0.415 1.00 0.00 H new ATOM 231 N ALA A 14 -1.784 -0.610 0.462 1.00 0.00 N ATOM 232 CA ALA A 14 -0.934 -1.771 0.669 1.00 0.00 C ATOM 233 C ALA A 14 0.062 -1.880 -0.487 1.00 0.00 C ATOM 234 O ALA A 14 1.211 -2.271 -0.286 1.00 0.00 O ATOM 235 CB ALA A 14 -1.803 -3.022 0.809 1.00 0.00 C ATOM 0 H ALA A 14 -2.773 -0.823 0.329 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.361 -1.668 1.590 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.165 -3.892 0.964 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.473 -2.906 1.661 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.391 -3.160 -0.098 1.00 0.00 H new ATOM 241 N ILE A 15 -0.415 -1.528 -1.672 1.00 0.00 N ATOM 242 CA ILE A 15 0.413 -1.600 -2.864 1.00 0.00 C ATOM 243 C ILE A 15 1.466 -0.490 -2.817 1.00 0.00 C ATOM 244 O ILE A 15 2.637 -0.728 -3.107 1.00 0.00 O ATOM 245 CB ILE A 15 -0.455 -1.573 -4.123 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.374 -2.795 -4.182 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.406 -1.441 -5.380 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.416 -2.644 -5.292 1.00 0.00 C ATOM 0 H ILE A 15 -1.365 -1.192 -1.832 1.00 0.00 H new ATOM 0 HA ILE A 15 0.951 -2.548 -2.897 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.095 -0.692 -4.078 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.781 -3.693 -4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.875 -2.924 -3.223 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.236 -1.424 -6.261 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.980 -0.516 -5.332 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.088 -2.289 -5.444 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.056 -3.526 -5.312 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.023 -1.759 -5.103 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.912 -2.539 -6.253 1.00 0.00 H new ATOM 260 N SER A 16 1.009 0.698 -2.452 1.00 0.00 N ATOM 261 CA SER A 16 1.895 1.846 -2.365 1.00 0.00 C ATOM 262 C SER A 16 3.007 1.573 -1.348 1.00 0.00 C ATOM 263 O SER A 16 4.164 1.917 -1.582 1.00 0.00 O ATOM 264 CB SER A 16 1.124 3.110 -1.980 1.00 0.00 C ATOM 265 OG SER A 16 0.234 3.526 -3.012 1.00 0.00 O ATOM 0 H SER A 16 0.036 0.891 -2.213 1.00 0.00 H new ATOM 0 HA SER A 16 2.340 2.009 -3.347 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.559 2.926 -1.066 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.829 3.913 -1.763 1.00 0.00 H new ATOM 0 HG SER A 16 -0.551 2.939 -3.023 1.00 0.00 H new ATOM 271 N TYR A 17 2.615 0.956 -0.243 1.00 0.00 N ATOM 272 CA TYR A 17 3.559 0.657 0.821 1.00 0.00 C ATOM 273 C TYR A 17 4.537 -0.439 0.395 1.00 0.00 C ATOM 274 O TYR A 17 5.703 -0.422 0.788 1.00 0.00 O ATOM 275 CB TYR A 17 2.721 0.148 1.996 1.00 0.00 C ATOM 276 CG TYR A 17 3.533 -0.142 3.260 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.768 0.865 4.175 1.00 0.00 C ATOM 278 CD2 TYR A 17 4.031 -1.409 3.484 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.533 0.592 5.364 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.796 -1.681 4.674 1.00 0.00 C ATOM 281 CZ TYR A 17 5.009 -0.667 5.556 1.00 0.00 C ATOM 282 OH TYR A 17 5.731 -0.924 6.679 1.00 0.00 O ATOM 0 H TYR A 17 1.657 0.655 -0.061 1.00 0.00 H new ATOM 0 HA TYR A 17 4.143 1.541 1.075 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.955 0.888 2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.203 -0.762 1.692 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.378 1.857 3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.847 -2.196 2.768 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.725 1.371 6.088 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.192 -2.668 4.862 1.00 0.00 H new ATOM 0 HH TYR A 17 6.005 -1.865 6.683 1.00 0.00 H new ATOM 292 N ALA A 18 4.026 -1.366 -0.403 1.00 0.00 N ATOM 293 CA ALA A 18 4.847 -2.454 -0.906 1.00 0.00 C ATOM 294 C ALA A 18 5.908 -1.891 -1.855 1.00 0.00 C ATOM 295 O ALA A 18 7.067 -2.300 -1.809 1.00 0.00 O ATOM 296 CB ALA A 18 3.954 -3.496 -1.583 1.00 0.00 C ATOM 0 H ALA A 18 3.054 -1.386 -0.713 1.00 0.00 H new ATOM 0 HA ALA A 18 5.367 -2.952 -0.088 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.570 -4.312 -1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.238 -3.886 -0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.418 -3.033 -2.411 1.00 0.00 H new ATOM 302 N VAL A 19 5.474 -0.960 -2.692 1.00 0.00 N ATOM 303 CA VAL A 19 6.365 -0.353 -3.665 1.00 0.00 C ATOM 304 C VAL A 19 7.418 0.482 -2.932 1.00 0.00 C ATOM 305 O VAL A 19 8.607 0.397 -3.238 1.00 0.00 O ATOM 306 CB VAL A 19 5.559 0.460 -4.680 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.468 1.390 -5.485 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.757 -0.459 -5.604 1.00 0.00 C ATOM 0 H VAL A 19 4.516 -0.611 -2.716 1.00 0.00 H new ATOM 0 HA VAL A 19 6.892 -1.121 -4.231 1.00 0.00 H new ATOM 0 HB VAL A 19 4.853 1.080 -4.128 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.869 1.956 -6.199 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.974 2.079 -4.809 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.210 0.799 -6.022 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.193 0.143 -6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.438 -1.116 -6.144 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.068 -1.060 -5.011 1.00 0.00 H new ATOM 318 N LYS A 20 6.944 1.270 -1.979 1.00 0.00 N ATOM 319 CA LYS A 20 7.827 2.130 -1.210 1.00 0.00 C ATOM 320 C LYS A 20 8.857 1.269 -0.475 1.00 0.00 C ATOM 321 O LYS A 20 10.044 1.587 -0.467 1.00 0.00 O ATOM 322 CB LYS A 20 7.017 3.041 -0.286 1.00 0.00 C ATOM 323 CG LYS A 20 6.315 4.144 -1.082 1.00 0.00 C ATOM 324 CD LYS A 20 7.218 5.368 -1.236 1.00 0.00 C ATOM 325 CE LYS A 20 6.487 6.502 -1.958 1.00 0.00 C ATOM 326 NZ LYS A 20 7.363 7.689 -2.080 1.00 0.00 N ATOM 0 H LYS A 20 5.959 1.331 -1.721 1.00 0.00 H new ATOM 0 HA LYS A 20 8.381 2.796 -1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.277 2.451 0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.675 3.488 0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.037 3.767 -2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.392 4.430 -0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.545 5.709 -0.254 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.114 5.095 -1.793 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.176 6.169 -2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.582 6.765 -1.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.851 8.449 -2.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.639 8.015 -1.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.215 7.438 -2.622 1.00 0.00 H new ATOM 340 N LYS A 21 8.364 0.195 0.124 1.00 0.00 N ATOM 341 CA LYS A 21 9.225 -0.713 0.863 1.00 0.00 C ATOM 342 C LYS A 21 10.302 -1.264 -0.076 1.00 0.00 C ATOM 343 O LYS A 21 11.480 -1.295 0.276 1.00 0.00 O ATOM 344 CB LYS A 21 8.395 -1.798 1.550 1.00 0.00 C ATOM 345 CG LYS A 21 9.287 -2.731 2.373 1.00 0.00 C ATOM 346 CD LYS A 21 8.463 -3.841 3.029 1.00 0.00 C ATOM 347 CE LYS A 21 9.370 -4.859 3.723 1.00 0.00 C ATOM 348 NZ LYS A 21 9.890 -4.307 4.994 1.00 0.00 N ATOM 0 H LYS A 21 7.378 -0.067 0.113 1.00 0.00 H new ATOM 0 HA LYS A 21 9.740 -0.183 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.650 -1.336 2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.852 -2.375 0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.050 -3.171 1.730 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.808 -2.158 3.140 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.775 -3.408 3.755 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.857 -4.343 2.275 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.815 -5.776 3.918 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.200 -5.122 3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.286 -5.077 5.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.633 -3.608 4.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.116 -3.847 5.515 1.00 0.00 H new ATOM 362 N ALA A 22 9.857 -1.684 -1.252 1.00 0.00 N ATOM 363 CA ALA A 22 10.703 -2.473 -2.132 1.00 0.00 C ATOM 364 C ALA A 22 11.429 -1.541 -3.104 1.00 0.00 C ATOM 365 O ALA A 22 12.133 -2.002 -4.001 1.00 0.00 O ATOM 366 CB ALA A 22 9.852 -3.520 -2.854 1.00 0.00 C ATOM 0 H ALA A 22 8.923 -1.493 -1.615 1.00 0.00 H new ATOM 0 HA ALA A 22 11.461 -3.007 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.486 -4.112 -3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.381 -4.174 -2.121 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.082 -3.020 -3.442 1.00 0.00 H new ATOM 372 N ARG A 23 11.233 -0.248 -2.892 1.00 0.00 N ATOM 373 CA ARG A 23 12.057 0.752 -3.551 1.00 0.00 C ATOM 374 C ARG A 23 13.194 1.194 -2.629 1.00 0.00 C ATOM 375 O ARG A 23 14.298 1.477 -3.090 1.00 0.00 O ATOM 376 CB ARG A 23 11.227 1.974 -3.948 1.00 0.00 C ATOM 377 CG ARG A 23 12.066 2.968 -4.754 1.00 0.00 C ATOM 378 CD ARG A 23 11.177 4.013 -5.431 1.00 0.00 C ATOM 379 NE ARG A 23 12.010 4.969 -6.193 1.00 0.00 N ATOM 380 CZ ARG A 23 11.516 5.957 -6.953 1.00 0.00 C ATOM 381 NH1 ARG A 23 10.191 6.136 -7.041 1.00 0.00 N ATOM 382 NH2 ARG A 23 12.348 6.765 -7.625 1.00 0.00 N ATOM 0 H ARG A 23 10.516 0.131 -2.273 1.00 0.00 H new ATOM 0 HA ARG A 23 12.471 0.300 -4.452 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.366 1.658 -4.537 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.839 2.461 -3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.780 3.464 -4.096 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.644 2.434 -5.508 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.469 3.522 -6.099 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.592 4.545 -4.681 1.00 0.00 H new ATOM 0 HE ARG A 23 13.024 4.870 -6.137 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.558 5.521 -6.530 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.815 6.888 -7.619 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.357 6.628 -7.558 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.973 7.517 -8.203 1.00 0.00 H new ATOM 396 N GLY A 24 12.885 1.239 -1.340 1.00 0.00 N ATOM 397 CA GLY A 24 13.903 1.497 -0.336 1.00 0.00 C ATOM 398 C GLY A 24 14.711 0.233 -0.037 1.00 0.00 C ATOM 399 O GLY A 24 15.849 0.315 0.423 1.00 0.00 O ATOM 0 H GLY A 24 11.945 1.101 -0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 24 14.570 2.286 -0.684 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.433 1.858 0.579 1.00 0.00 H new ATOM 403 N LYS A 25 14.092 -0.906 -0.311 1.00 0.00 N ATOM 404 CA LYS A 25 14.719 -2.185 -0.029 1.00 0.00 C ATOM 405 C LYS A 25 14.809 -2.381 1.487 1.00 0.00 C ATOM 406 O LYS A 25 15.668 -3.115 1.971 1.00 0.00 O ATOM 407 CB LYS A 25 16.068 -2.290 -0.743 1.00 0.00 C ATOM 408 CG LYS A 25 16.403 -3.748 -1.069 1.00 0.00 C ATOM 409 CD LYS A 25 15.752 -4.180 -2.384 1.00 0.00 C ATOM 410 CE LYS A 25 16.102 -5.631 -2.718 1.00 0.00 C ATOM 411 NZ LYS A 25 15.487 -6.030 -4.004 1.00 0.00 N ATOM 0 H LYS A 25 13.162 -0.969 -0.726 1.00 0.00 H new ATOM 0 HA LYS A 25 14.112 -3.001 -0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.044 -1.704 -1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 25 16.850 -1.865 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.484 -3.870 -1.137 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.060 -4.393 -0.260 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.670 -4.071 -2.311 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.085 -3.527 -3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.184 -5.746 -2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 25 15.753 -6.288 -1.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.735 -7.018 -4.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.453 -5.939 -3.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.841 -5.414 -4.764 1.00 0.00 H new ATOM 425 N HIS A 26 13.910 -1.711 2.192 1.00 0.00 N ATOM 426 CA HIS A 26 13.839 -1.848 3.637 1.00 0.00 C ATOM 427 C HIS A 26 12.420 -1.529 4.113 1.00 0.00 C ATOM 428 O HIS A 26 11.832 -0.577 3.657 1.00 0.00 O ATOM 429 CB HIS A 26 14.901 -0.983 4.318 1.00 0.00 C ATOM 430 CG HIS A 26 14.740 0.498 4.067 1.00 0.00 C ATOM 431 ND1 HIS A 26 15.394 1.160 3.043 1.00 0.00 N ATOM 432 CD2 HIS A 26 13.993 1.435 4.718 1.00 0.00 C ATOM 433 CE1 HIS A 26 15.050 2.439 3.086 1.00 0.00 C ATOM 434 NE2 HIS A 26 14.182 2.608 4.125 1.00 0.00 N ATOM 435 OXT HIS A 26 11.961 -2.348 5.002 1.00 0.00 O ATOM 0 H HIS A 26 13.224 -1.072 1.790 1.00 0.00 H new ATOM 0 HA HIS A 26 14.057 -2.878 3.919 1.00 0.00 H new ATOM 0 HB2 HIS A 26 14.869 -1.165 5.392 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.886 -1.295 3.971 1.00 0.00 H new ATOM 0 HD1 HIS A 26 16.032 0.736 2.370 1.00 0.00 H new ATOM 0 HD2 HIS A 26 13.356 1.254 5.571 1.00 0.00 H new ATOM 0 HE1 HIS A 26 15.396 3.212 2.416 1.00 0.00 H new TER 444 HIS A 26