USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 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 Set 1.1: A 8 LYS NZ :NH3+ -148:sc= -0.417 (180deg=-1.33) USER MOD Set 1.2: A 9 SER OG : rot 92:sc= 0.94 USER MOD Single : A 1 LEU N :NH3+ -127:sc= -4.34! (180deg=-7.23!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= -0.228 (180deg=-1.1) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.0302) USER MOD Single : A 22 GLN :FLIP amide:sc=-0.00742 F(o=-1.2!,f=-0.0074) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -17.051 0.845 3.091 1.00 0.00 N ATOM 2 CA LEU A 1 -16.364 -0.478 3.094 1.00 0.00 C ATOM 3 C LEU A 1 -14.869 -0.267 3.307 1.00 0.00 C ATOM 4 O LEU A 1 -14.319 0.769 2.933 1.00 0.00 O ATOM 5 CB LEU A 1 -16.606 -1.181 1.755 1.00 0.00 C ATOM 6 CG LEU A 1 -18.016 -1.784 1.726 1.00 0.00 C ATOM 7 CD1 LEU A 1 -18.121 -2.937 2.736 1.00 0.00 C ATOM 8 CD2 LEU A 1 -19.042 -0.701 2.075 1.00 0.00 C ATOM 0 H1 LEU A 1 -17.832 0.832 3.778 1.00 0.00 H new ATOM 0 H2 LEU A 1 -16.373 1.589 3.352 1.00 0.00 H new ATOM 0 H3 LEU A 1 -17.429 1.038 2.141 1.00 0.00 H new ATOM 0 HA LEU A 1 -16.759 -1.098 3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -16.488 -0.472 0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -15.863 -1.965 1.607 1.00 0.00 H new ATOM 0 HG LEU A 1 -18.216 -2.170 0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -19.127 -3.357 2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -17.397 -3.711 2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -17.914 -2.563 3.739 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -20.044 -1.129 2.054 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -18.834 -0.311 3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -18.978 0.108 1.348 1.00 0.00 H new ATOM 22 N LEU A 2 -14.217 -1.256 3.908 1.00 0.00 N ATOM 23 CA LEU A 2 -12.785 -1.166 4.164 1.00 0.00 C ATOM 24 C LEU A 2 -12.011 -0.968 2.874 1.00 0.00 C ATOM 25 O LEU A 2 -11.119 -0.131 2.790 1.00 0.00 O ATOM 26 CB LEU A 2 -12.283 -2.433 4.829 1.00 0.00 C ATOM 27 CG LEU A 2 -10.836 -2.192 5.254 1.00 0.00 C ATOM 28 CD1 LEU A 2 -10.791 -1.450 6.595 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.113 -3.515 5.398 1.00 0.00 C ATOM 0 H LEU A 2 -14.653 -2.122 4.225 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.627 -0.310 4.820 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.899 -2.681 5.693 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.344 -3.276 4.141 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.349 -1.587 4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.753 -1.285 6.885 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.297 -0.490 6.497 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.291 -2.047 7.358 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.082 -3.335 5.701 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.612 -4.122 6.153 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.124 -4.041 4.444 1.00 0.00 H new ATOM 41 N GLY A 3 -12.342 -1.768 1.885 1.00 0.00 N ATOM 42 CA GLY A 3 -11.655 -1.705 0.596 1.00 0.00 C ATOM 43 C GLY A 3 -11.250 -0.272 0.267 1.00 0.00 C ATOM 44 O GLY A 3 -10.190 -0.038 -0.313 1.00 0.00 O ATOM 0 H GLY A 3 -13.079 -2.471 1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.770 -2.341 0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.306 -2.093 -0.187 1.00 0.00 H new ATOM 48 N ASP A 4 -12.080 0.688 0.665 1.00 0.00 N ATOM 49 CA ASP A 4 -11.765 2.092 0.427 1.00 0.00 C ATOM 50 C ASP A 4 -10.583 2.506 1.301 1.00 0.00 C ATOM 51 O ASP A 4 -9.694 3.241 0.865 1.00 0.00 O ATOM 52 CB ASP A 4 -12.979 2.968 0.752 1.00 0.00 C ATOM 53 CG ASP A 4 -12.730 4.398 0.285 1.00 0.00 C ATOM 54 OD1 ASP A 4 -12.864 4.644 -0.902 1.00 0.00 O ATOM 55 OD2 ASP A 4 -12.407 5.226 1.122 1.00 0.00 O ATOM 0 H ASP A 4 -12.964 0.523 1.147 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.505 2.225 -0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.868 2.567 0.265 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.170 2.955 1.825 1.00 0.00 H new ATOM 60 N PHE A 5 -10.576 2.010 2.534 1.00 0.00 N ATOM 61 CA PHE A 5 -9.500 2.305 3.473 1.00 0.00 C ATOM 62 C PHE A 5 -8.164 1.891 2.877 1.00 0.00 C ATOM 63 O PHE A 5 -7.187 2.632 2.935 1.00 0.00 O ATOM 64 CB PHE A 5 -9.736 1.545 4.788 1.00 0.00 C ATOM 65 CG PHE A 5 -8.420 1.108 5.393 1.00 0.00 C ATOM 66 CD1 PHE A 5 -7.815 -0.087 4.980 1.00 0.00 C ATOM 67 CD2 PHE A 5 -7.808 1.899 6.371 1.00 0.00 C ATOM 68 CE1 PHE A 5 -6.598 -0.487 5.545 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.591 1.499 6.936 1.00 0.00 C ATOM 70 CZ PHE A 5 -5.986 0.306 6.523 1.00 0.00 C ATOM 0 H PHE A 5 -11.305 1.401 2.907 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.486 3.377 3.672 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.272 2.182 5.491 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.365 0.674 4.603 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.288 -0.699 4.226 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.275 2.819 6.691 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.131 -1.407 5.226 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.119 2.111 7.690 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.047 -0.003 6.959 1.00 0.00 H new ATOM 80 N PHE A 6 -8.126 0.696 2.317 1.00 0.00 N ATOM 81 CA PHE A 6 -6.898 0.190 1.725 1.00 0.00 C ATOM 82 C PHE A 6 -6.433 1.095 0.592 1.00 0.00 C ATOM 83 O PHE A 6 -5.246 1.385 0.474 1.00 0.00 O ATOM 84 CB PHE A 6 -7.112 -1.235 1.198 1.00 0.00 C ATOM 85 CG PHE A 6 -6.704 -2.234 2.257 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.382 -2.260 2.720 1.00 0.00 C ATOM 87 CD2 PHE A 6 -7.643 -3.133 2.770 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.002 -3.186 3.697 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.263 -4.060 3.748 1.00 0.00 C ATOM 90 CZ PHE A 6 -5.942 -4.086 4.212 1.00 0.00 C ATOM 0 H PHE A 6 -8.922 0.061 2.259 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.128 0.175 2.497 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.158 -1.381 0.930 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.526 -1.390 0.292 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.657 -1.565 2.323 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.662 -3.113 2.412 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.983 -3.207 4.054 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.989 -4.755 4.144 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.649 -4.800 4.967 1.00 0.00 H new ATOM 100 N ARG A 7 -7.365 1.539 -0.242 1.00 0.00 N ATOM 101 CA ARG A 7 -7.010 2.404 -1.360 1.00 0.00 C ATOM 102 C ARG A 7 -6.182 3.591 -0.882 1.00 0.00 C ATOM 103 O ARG A 7 -5.129 3.887 -1.447 1.00 0.00 O ATOM 104 CB ARG A 7 -8.272 2.907 -2.070 1.00 0.00 C ATOM 105 CG ARG A 7 -8.904 1.765 -2.871 1.00 0.00 C ATOM 106 CD ARG A 7 -9.913 2.339 -3.870 1.00 0.00 C ATOM 107 NE ARG A 7 -10.571 3.513 -3.309 1.00 0.00 N ATOM 108 CZ ARG A 7 -11.242 4.359 -4.083 1.00 0.00 C ATOM 109 NH1 ARG A 7 -11.318 4.146 -5.369 1.00 0.00 N ATOM 110 NH2 ARG A 7 -11.824 5.403 -3.558 1.00 0.00 N ATOM 0 H ARG A 7 -8.358 1.319 -0.168 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.415 1.820 -2.062 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.984 3.289 -1.339 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.022 3.735 -2.734 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.131 1.206 -3.399 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.400 1.066 -2.198 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.405 2.607 -4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.657 1.583 -4.121 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.515 3.688 -2.306 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -10.862 3.331 -5.779 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -11.833 4.795 -5.964 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.764 5.569 -2.553 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.339 6.052 -4.152 1.00 0.00 H new ATOM 124 N LYS A 8 -6.653 4.270 0.159 1.00 0.00 N ATOM 125 CA LYS A 8 -5.923 5.420 0.683 1.00 0.00 C ATOM 126 C LYS A 8 -4.632 4.969 1.365 1.00 0.00 C ATOM 127 O LYS A 8 -3.606 5.641 1.277 1.00 0.00 O ATOM 128 CB LYS A 8 -6.808 6.224 1.655 1.00 0.00 C ATOM 129 CG LYS A 8 -6.822 5.580 3.053 1.00 0.00 C ATOM 130 CD LYS A 8 -5.825 6.295 3.971 1.00 0.00 C ATOM 131 CE LYS A 8 -5.439 5.375 5.133 1.00 0.00 C ATOM 132 NZ LYS A 8 -6.619 4.555 5.530 1.00 0.00 N ATOM 0 H LYS A 8 -7.520 4.050 0.649 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.657 6.071 -0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.439 7.247 1.726 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.825 6.278 1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.824 5.636 3.478 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.566 4.523 2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.936 6.577 3.408 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.265 7.216 4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.614 4.726 4.839 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.092 5.967 5.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.581 4.364 6.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.493 5.073 5.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.608 3.655 5.009 1.00 0.00 H new ATOM 146 N SER A 9 -4.688 3.823 2.040 1.00 0.00 N ATOM 147 CA SER A 9 -3.514 3.291 2.724 1.00 0.00 C ATOM 148 C SER A 9 -2.524 2.700 1.721 1.00 0.00 C ATOM 149 O SER A 9 -1.337 3.027 1.737 1.00 0.00 O ATOM 150 CB SER A 9 -3.938 2.213 3.727 1.00 0.00 C ATOM 151 OG SER A 9 -5.225 2.531 4.240 1.00 0.00 O ATOM 0 H SER A 9 -5.527 3.250 2.127 1.00 0.00 H new ATOM 0 HA SER A 9 -3.026 4.109 3.254 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.958 1.237 3.243 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.215 2.151 4.540 1.00 0.00 H new ATOM 0 HG SER A 9 -5.912 2.103 3.688 1.00 0.00 H new ATOM 157 N LYS A 10 -3.023 1.828 0.850 1.00 0.00 N ATOM 158 CA LYS A 10 -2.177 1.193 -0.153 1.00 0.00 C ATOM 159 C LYS A 10 -1.386 2.242 -0.926 1.00 0.00 C ATOM 160 O LYS A 10 -0.230 2.020 -1.287 1.00 0.00 O ATOM 161 CB LYS A 10 -3.038 0.363 -1.115 1.00 0.00 C ATOM 162 CG LYS A 10 -3.343 -1.005 -0.484 1.00 0.00 C ATOM 163 CD LYS A 10 -2.286 -2.036 -0.910 1.00 0.00 C ATOM 164 CE LYS A 10 -2.773 -2.798 -2.146 1.00 0.00 C ATOM 165 NZ LYS A 10 -1.604 -3.376 -2.866 1.00 0.00 N ATOM 0 H LYS A 10 -4.003 1.547 0.819 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.472 0.533 0.352 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.967 0.889 -1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.517 0.230 -2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.358 -0.917 0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.333 -1.342 -0.790 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.343 -1.535 -1.129 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.095 -2.733 -0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.460 -3.591 -1.850 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.325 -2.128 -2.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.934 -3.894 -3.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.965 -2.611 -3.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.096 -4.028 -2.235 1.00 0.00 H new ATOM 179 N GLU A 11 -2.007 3.391 -1.167 1.00 0.00 N ATOM 180 CA GLU A 11 -1.335 4.466 -1.885 1.00 0.00 C ATOM 181 C GLU A 11 -0.228 5.055 -1.015 1.00 0.00 C ATOM 182 O GLU A 11 0.929 5.141 -1.433 1.00 0.00 O ATOM 183 CB GLU A 11 -2.342 5.555 -2.264 1.00 0.00 C ATOM 184 CG GLU A 11 -2.847 5.308 -3.688 1.00 0.00 C ATOM 185 CD GLU A 11 -3.832 4.144 -3.701 1.00 0.00 C ATOM 186 OE1 GLU A 11 -3.388 3.018 -3.557 1.00 0.00 O ATOM 187 OE2 GLU A 11 -5.015 4.397 -3.854 1.00 0.00 O ATOM 0 H GLU A 11 -2.963 3.600 -0.880 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.894 4.064 -2.797 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.178 5.552 -1.564 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.874 6.537 -2.198 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.329 6.207 -4.072 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.007 5.091 -4.347 1.00 0.00 H new ATOM 194 N LYS A 12 -0.590 5.447 0.204 1.00 0.00 N ATOM 195 CA LYS A 12 0.378 6.014 1.133 1.00 0.00 C ATOM 196 C LYS A 12 1.494 5.010 1.398 1.00 0.00 C ATOM 197 O LYS A 12 2.676 5.348 1.332 1.00 0.00 O ATOM 198 CB LYS A 12 -0.308 6.381 2.451 1.00 0.00 C ATOM 199 CG LYS A 12 -1.196 7.610 2.240 1.00 0.00 C ATOM 200 CD LYS A 12 -1.722 8.097 3.592 1.00 0.00 C ATOM 201 CE LYS A 12 -2.659 9.288 3.377 1.00 0.00 C ATOM 202 NZ LYS A 12 -2.032 10.247 2.424 1.00 0.00 N ATOM 0 H LYS A 12 -1.541 5.382 0.568 1.00 0.00 H new ATOM 0 HA LYS A 12 0.802 6.915 0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.907 5.543 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.439 6.587 3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.629 8.402 1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.029 7.362 1.582 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.252 7.291 4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.891 8.386 4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.617 8.945 2.987 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.860 9.782 4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.488 11.177 2.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.018 10.335 2.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.152 9.899 1.451 1.00 0.00 H new ATOM 216 N ILE A 13 1.110 3.770 1.688 1.00 0.00 N ATOM 217 CA ILE A 13 2.073 2.725 1.948 1.00 0.00 C ATOM 218 C ILE A 13 2.868 2.432 0.682 1.00 0.00 C ATOM 219 O ILE A 13 4.061 2.159 0.740 1.00 0.00 O ATOM 220 CB ILE A 13 1.323 1.463 2.404 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.027 1.540 3.910 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.165 0.221 2.118 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.234 2.370 4.151 1.00 0.00 C ATOM 0 H ILE A 13 0.136 3.472 1.747 1.00 0.00 H new ATOM 0 HA ILE A 13 2.764 3.042 2.729 1.00 0.00 H new ATOM 0 HB ILE A 13 0.384 1.399 1.854 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.895 0.537 4.315 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.872 1.987 4.433 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.625 -0.668 2.445 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.362 0.153 1.048 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.110 0.290 2.657 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.438 2.420 5.221 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.086 3.377 3.762 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.078 1.905 3.642 1.00 0.00 H new ATOM 235 N GLY A 14 2.198 2.486 -0.460 1.00 0.00 N ATOM 236 CA GLY A 14 2.860 2.206 -1.724 1.00 0.00 C ATOM 237 C GLY A 14 4.156 2.990 -1.845 1.00 0.00 C ATOM 238 O GLY A 14 5.202 2.425 -2.159 1.00 0.00 O ATOM 0 H GLY A 14 1.208 2.718 -0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.068 1.139 -1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.197 2.462 -2.550 1.00 0.00 H new ATOM 242 N LYS A 15 4.088 4.290 -1.595 1.00 0.00 N ATOM 243 CA LYS A 15 5.278 5.128 -1.684 1.00 0.00 C ATOM 244 C LYS A 15 6.194 4.885 -0.483 1.00 0.00 C ATOM 245 O LYS A 15 7.416 4.963 -0.600 1.00 0.00 O ATOM 246 CB LYS A 15 4.853 6.612 -1.803 1.00 0.00 C ATOM 247 CG LYS A 15 5.585 7.513 -0.785 1.00 0.00 C ATOM 248 CD LYS A 15 4.804 7.558 0.537 1.00 0.00 C ATOM 249 CE LYS A 15 5.349 8.683 1.424 1.00 0.00 C ATOM 250 NZ LYS A 15 4.470 9.881 1.302 1.00 0.00 N ATOM 0 H LYS A 15 3.235 4.783 -1.332 1.00 0.00 H new ATOM 0 HA LYS A 15 5.848 4.867 -2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.058 6.967 -2.813 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.777 6.693 -1.649 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.591 7.133 -0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.690 8.520 -1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.744 7.720 0.339 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.889 6.602 1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.392 8.354 2.462 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.367 8.934 1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.839 10.645 1.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.451 10.198 0.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.506 9.636 1.605 1.00 0.00 H new ATOM 264 N GLU A 16 5.599 4.591 0.665 1.00 0.00 N ATOM 265 CA GLU A 16 6.378 4.342 1.873 1.00 0.00 C ATOM 266 C GLU A 16 7.017 2.957 1.836 1.00 0.00 C ATOM 267 O GLU A 16 8.183 2.791 2.190 1.00 0.00 O ATOM 268 CB GLU A 16 5.473 4.467 3.108 1.00 0.00 C ATOM 269 CG GLU A 16 6.152 5.347 4.160 1.00 0.00 C ATOM 270 CD GLU A 16 5.270 5.459 5.398 1.00 0.00 C ATOM 271 OE1 GLU A 16 5.201 4.494 6.142 1.00 0.00 O ATOM 272 OE2 GLU A 16 4.676 6.508 5.585 1.00 0.00 O ATOM 0 H GLU A 16 4.589 4.519 0.787 1.00 0.00 H new ATOM 0 HA GLU A 16 7.175 5.084 1.928 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.513 4.898 2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.269 3.480 3.523 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.119 4.923 4.430 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.342 6.338 3.748 1.00 0.00 H new ATOM 279 N PHE A 17 6.240 1.963 1.421 1.00 0.00 N ATOM 280 CA PHE A 17 6.731 0.592 1.363 1.00 0.00 C ATOM 281 C PHE A 17 7.723 0.405 0.213 1.00 0.00 C ATOM 282 O PHE A 17 8.555 -0.500 0.251 1.00 0.00 O ATOM 283 CB PHE A 17 5.538 -0.371 1.232 1.00 0.00 C ATOM 284 CG PHE A 17 5.729 -1.333 0.085 1.00 0.00 C ATOM 285 CD1 PHE A 17 5.432 -0.927 -1.221 1.00 0.00 C ATOM 286 CD2 PHE A 17 6.179 -2.632 0.331 1.00 0.00 C ATOM 287 CE1 PHE A 17 5.590 -1.822 -2.281 1.00 0.00 C ATOM 288 CE2 PHE A 17 6.334 -3.529 -0.728 1.00 0.00 C ATOM 289 CZ PHE A 17 6.040 -3.125 -2.037 1.00 0.00 C ATOM 0 H PHE A 17 5.272 2.080 1.121 1.00 0.00 H new ATOM 0 HA PHE A 17 7.268 0.369 2.285 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.416 -0.929 2.160 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.622 0.201 1.081 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.081 0.077 -1.409 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.407 -2.943 1.340 1.00 0.00 H new ATOM 0 HE1 PHE A 17 5.365 -1.509 -3.290 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.680 -4.534 -0.538 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.160 -3.818 -2.857 1.00 0.00 H new ATOM 299 N LYS A 18 7.644 1.262 -0.802 1.00 0.00 N ATOM 300 CA LYS A 18 8.560 1.158 -1.935 1.00 0.00 C ATOM 301 C LYS A 18 9.961 1.615 -1.534 1.00 0.00 C ATOM 302 O LYS A 18 10.952 0.960 -1.856 1.00 0.00 O ATOM 303 CB LYS A 18 8.049 2.004 -3.111 1.00 0.00 C ATOM 304 CG LYS A 18 7.259 1.118 -4.085 1.00 0.00 C ATOM 305 CD LYS A 18 6.269 1.974 -4.888 1.00 0.00 C ATOM 306 CE LYS A 18 6.138 1.421 -6.311 1.00 0.00 C ATOM 307 NZ LYS A 18 7.322 1.838 -7.115 1.00 0.00 N ATOM 0 H LYS A 18 6.968 2.023 -0.864 1.00 0.00 H new ATOM 0 HA LYS A 18 8.608 0.114 -2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.415 2.810 -2.742 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.888 2.470 -3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.944 0.607 -4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.722 0.346 -3.534 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.295 1.976 -4.398 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.612 3.008 -4.920 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.067 0.334 -6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.222 1.790 -6.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.468 1.163 -7.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.159 2.788 -7.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.166 1.854 -6.507 1.00 0.00 H new ATOM 321 N ARG A 19 10.036 2.740 -0.829 1.00 0.00 N ATOM 322 CA ARG A 19 11.325 3.269 -0.395 1.00 0.00 C ATOM 323 C ARG A 19 11.902 2.422 0.734 1.00 0.00 C ATOM 324 O ARG A 19 13.064 2.017 0.686 1.00 0.00 O ATOM 325 CB ARG A 19 11.164 4.714 0.079 1.00 0.00 C ATOM 326 CG ARG A 19 10.657 5.579 -1.076 1.00 0.00 C ATOM 327 CD ARG A 19 10.319 6.981 -0.561 1.00 0.00 C ATOM 328 NE ARG A 19 11.258 7.385 0.478 1.00 0.00 N ATOM 329 CZ ARG A 19 11.387 8.660 0.829 1.00 0.00 C ATOM 330 NH1 ARG A 19 10.664 9.576 0.242 1.00 0.00 N ATOM 331 NH2 ARG A 19 12.237 8.999 1.759 1.00 0.00 N ATOM 0 H ARG A 19 9.229 3.298 -0.549 1.00 0.00 H new ATOM 0 HA ARG A 19 12.011 3.239 -1.242 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.464 4.758 0.914 1.00 0.00 H new ATOM 0 HB3 ARG A 19 12.118 5.097 0.442 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.415 5.641 -1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.774 5.123 -1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.350 7.694 -1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.303 6.994 -0.166 1.00 0.00 H new ATOM 0 HE ARG A 19 11.826 6.677 0.944 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.000 9.313 -0.486 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.763 10.555 0.512 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.803 8.285 2.217 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.335 9.978 2.028 1.00 0.00 H new ATOM 345 N ILE A 20 11.088 2.160 1.751 1.00 0.00 N ATOM 346 CA ILE A 20 11.533 1.364 2.883 1.00 0.00 C ATOM 347 C ILE A 20 12.092 0.022 2.408 1.00 0.00 C ATOM 348 O ILE A 20 13.100 -0.458 2.926 1.00 0.00 O ATOM 349 CB ILE A 20 10.361 1.159 3.857 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.885 1.118 5.291 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.626 -0.146 3.547 1.00 0.00 C ATOM 352 CD1 ILE A 20 9.707 1.034 6.263 1.00 0.00 C ATOM 0 H ILE A 20 10.123 2.486 1.813 1.00 0.00 H new ATOM 0 HA ILE A 20 12.333 1.891 3.402 1.00 0.00 H new ATOM 0 HB ILE A 20 9.665 1.990 3.743 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.542 0.259 5.425 1.00 0.00 H new ATOM 0 HG13 ILE A 20 11.478 2.009 5.498 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.800 -0.273 4.247 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.237 -0.112 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.316 -0.984 3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.081 1.005 7.286 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.067 1.907 6.135 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.132 0.130 6.061 1.00 0.00 H new ATOM 364 N VAL A 21 11.436 -0.574 1.414 1.00 0.00 N ATOM 365 CA VAL A 21 11.885 -1.854 0.872 1.00 0.00 C ATOM 366 C VAL A 21 12.827 -1.624 -0.304 1.00 0.00 C ATOM 367 O VAL A 21 12.409 -1.641 -1.461 1.00 0.00 O ATOM 368 CB VAL A 21 10.687 -2.692 0.408 1.00 0.00 C ATOM 369 CG1 VAL A 21 11.192 -3.989 -0.231 1.00 0.00 C ATOM 370 CG2 VAL A 21 9.788 -3.030 1.609 1.00 0.00 C ATOM 0 H VAL A 21 10.599 -0.195 0.971 1.00 0.00 H new ATOM 0 HA VAL A 21 12.412 -2.393 1.660 1.00 0.00 H new ATOM 0 HB VAL A 21 10.111 -2.122 -0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.342 -4.587 -0.562 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.823 -3.751 -1.087 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.770 -4.554 0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.939 -3.625 1.272 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.360 -3.597 2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.427 -2.108 2.064 1.00 0.00 H new ATOM 380 N GLN A 22 14.101 -1.407 0.001 1.00 0.00 N ATOM 381 CA GLN A 22 15.096 -1.174 -1.038 1.00 0.00 C ATOM 382 C GLN A 22 15.572 -2.500 -1.623 1.00 0.00 C ATOM 383 O GLN A 22 16.608 -3.028 -1.221 1.00 0.00 O ATOM 384 CB GLN A 22 16.289 -0.404 -0.458 1.00 0.00 C ATOM 385 CG GLN A 22 16.509 -0.822 0.999 1.00 0.00 C ATOM 386 CD GLN A 22 17.903 -0.407 1.458 1.00 0.00 C ATOM 387 OE1 GLN A 22 18.626 0.369 0.698 1.00 0.00 O flip ATOM 388 NE2 GLN A 22 18.344 -0.801 2.537 1.00 0.00 N flip ATOM 0 H GLN A 22 14.467 -1.388 0.953 1.00 0.00 H new ATOM 0 HA GLN A 22 14.639 -0.583 -1.832 1.00 0.00 H new ATOM 0 HB2 GLN A 22 17.185 -0.606 -1.044 1.00 0.00 H new ATOM 0 HB3 GLN A 22 16.105 0.669 -0.516 1.00 0.00 H new ATOM 0 HG2 GLN A 22 15.755 -0.359 1.636 1.00 0.00 H new ATOM 0 HG3 GLN A 22 16.391 -1.901 1.098 1.00 0.00 H new ATOM 0 HE21 GLN A 22 17.777 -1.408 3.129 1.00 0.00 H new ATOM 0 HE22 GLN A 22 19.277 -0.521 2.839 1.00 0.00 H new ATOM 397 N ARG A 23 14.805 -3.033 -2.570 1.00 0.00 N ATOM 398 CA ARG A 23 15.153 -4.303 -3.204 1.00 0.00 C ATOM 399 C ARG A 23 16.663 -4.408 -3.418 1.00 0.00 C ATOM 400 O ARG A 23 17.115 -4.046 -4.492 1.00 0.00 O ATOM 401 CB ARG A 23 14.436 -4.429 -4.552 1.00 0.00 C ATOM 402 CG ARG A 23 14.505 -3.092 -5.303 1.00 0.00 C ATOM 403 CD ARG A 23 14.550 -3.350 -6.811 1.00 0.00 C ATOM 404 NE ARG A 23 13.594 -4.387 -7.177 1.00 0.00 N ATOM 405 CZ ARG A 23 13.227 -4.570 -8.442 1.00 0.00 C ATOM 406 NH1 ARG A 23 13.729 -3.816 -9.381 1.00 0.00 N ATOM 407 NH2 ARG A 23 12.366 -5.503 -8.744 1.00 0.00 N ATOM 408 OXT ARG A 23 17.341 -4.851 -2.506 1.00 0.00 O ATOM 0 H ARG A 23 13.943 -2.609 -2.914 1.00 0.00 H new ATOM 0 HA ARG A 23 14.836 -5.111 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 23 14.898 -5.216 -5.148 1.00 0.00 H new ATOM 0 HB3 ARG A 23 13.396 -4.716 -4.396 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.638 -2.479 -5.055 1.00 0.00 H new ATOM 0 HG3 ARG A 23 15.389 -2.535 -4.993 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.323 -2.431 -7.351 1.00 0.00 H new ATOM 0 HD3 ARG A 23 15.555 -3.653 -7.105 1.00 0.00 H new ATOM 0 HE ARG A 23 13.199 -4.983 -6.450 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.402 -3.087 -9.144 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.448 -3.955 -10.352 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.974 -6.092 -8.010 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.085 -5.643 -9.714 1.00 0.00 H new TER 422 ARG A 23