USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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+ -114:sc= 0.103 (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 77:sc= 0.96 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 1.04 (180deg=1.01) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.646 -7.094 0.469 1.00 0.00 N ATOM 2 CA GLY A 1 -19.511 -6.326 -0.013 1.00 0.00 C ATOM 3 C GLY A 1 -18.231 -6.711 0.732 1.00 0.00 C ATOM 4 O GLY A 1 -18.288 -7.375 1.767 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.988 -7.720 -0.288 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.356 -7.666 1.287 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.408 -6.446 0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.379 -6.497 -1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.706 -5.262 0.118 1.00 0.00 H new ATOM 8 N LEU A 2 -17.108 -6.277 0.179 1.00 0.00 N ATOM 9 CA LEU A 2 -15.815 -6.632 0.736 1.00 0.00 C ATOM 10 C LEU A 2 -14.751 -5.673 0.197 1.00 0.00 C ATOM 11 O LEU A 2 -14.038 -5.034 0.969 1.00 0.00 O ATOM 12 CB LEU A 2 -15.503 -8.106 0.469 1.00 0.00 C ATOM 13 CG LEU A 2 -14.093 -8.572 0.837 1.00 0.00 C ATOM 14 CD1 LEU A 2 -13.829 -8.391 2.334 1.00 0.00 C ATOM 15 CD2 LEU A 2 -13.855 -10.013 0.384 1.00 0.00 C ATOM 0 H LEU A 2 -17.067 -5.683 -0.649 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.825 -6.522 1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.220 -8.714 1.020 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.665 -8.305 -0.590 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.377 -7.945 0.305 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.820 -8.730 2.569 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.928 -7.338 2.596 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.550 -8.976 2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.845 -10.319 0.658 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.577 -10.671 0.868 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.973 -10.079 -0.698 1.00 0.00 H new ATOM 27 N PHE A 3 -14.680 -5.600 -1.124 1.00 0.00 N ATOM 28 CA PHE A 3 -13.664 -4.791 -1.775 1.00 0.00 C ATOM 29 C PHE A 3 -13.731 -3.339 -1.297 1.00 0.00 C ATOM 30 O PHE A 3 -12.700 -2.686 -1.141 1.00 0.00 O ATOM 31 CB PHE A 3 -13.953 -4.835 -3.278 1.00 0.00 C ATOM 32 CG PHE A 3 -12.986 -4.002 -4.122 1.00 0.00 C ATOM 33 CD1 PHE A 3 -11.679 -4.367 -4.218 1.00 0.00 C ATOM 34 CD2 PHE A 3 -13.432 -2.896 -4.774 1.00 0.00 C ATOM 35 CE1 PHE A 3 -10.782 -3.595 -5.002 1.00 0.00 C ATOM 36 CE2 PHE A 3 -12.535 -2.122 -5.557 1.00 0.00 C ATOM 37 CZ PHE A 3 -11.228 -2.489 -5.654 1.00 0.00 C ATOM 0 H PHE A 3 -15.310 -6.088 -1.761 1.00 0.00 H new ATOM 0 HA PHE A 3 -12.672 -5.178 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -13.914 -5.871 -3.615 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.969 -4.481 -3.453 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.324 -5.244 -3.698 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -14.469 -2.606 -4.697 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.745 -3.887 -5.080 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -12.890 -1.243 -6.075 1.00 0.00 H new ATOM 0 HZ PHE A 3 -10.545 -1.901 -6.249 1.00 0.00 H new ATOM 47 N GLY A 4 -14.954 -2.877 -1.080 1.00 0.00 N ATOM 48 CA GLY A 4 -15.165 -1.523 -0.594 1.00 0.00 C ATOM 49 C GLY A 4 -14.433 -1.295 0.730 1.00 0.00 C ATOM 50 O GLY A 4 -13.782 -0.268 0.912 1.00 0.00 O ATOM 0 H GLY A 4 -15.807 -3.415 -1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.812 -0.807 -1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.232 -1.343 -0.460 1.00 0.00 H new ATOM 54 N LYS A 5 -14.567 -2.269 1.619 1.00 0.00 N ATOM 55 CA LYS A 5 -13.981 -2.157 2.943 1.00 0.00 C ATOM 56 C LYS A 5 -12.457 -2.251 2.832 1.00 0.00 C ATOM 57 O LYS A 5 -11.739 -1.414 3.376 1.00 0.00 O ATOM 58 CB LYS A 5 -14.593 -3.192 3.888 1.00 0.00 C ATOM 59 CG LYS A 5 -16.054 -2.859 4.194 1.00 0.00 C ATOM 60 CD LYS A 5 -16.692 -3.941 5.069 1.00 0.00 C ATOM 61 CE LYS A 5 -18.104 -3.537 5.498 1.00 0.00 C ATOM 62 NZ LYS A 5 -18.694 -4.571 6.376 1.00 0.00 N ATOM 0 H LYS A 5 -15.072 -3.138 1.448 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.210 -1.185 3.380 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.529 -4.183 3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -14.022 -3.225 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.113 -1.896 4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.612 -2.764 3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.730 -4.882 4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -16.075 -4.111 5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.072 -2.582 6.022 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.732 -3.397 4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -19.652 -4.281 6.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.742 -5.475 5.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -18.103 -4.685 7.224 1.00 0.00 H new ATOM 76 N LEU A 6 -12.010 -3.277 2.124 1.00 0.00 N ATOM 77 CA LEU A 6 -10.590 -3.447 1.867 1.00 0.00 C ATOM 78 C LEU A 6 -9.990 -2.107 1.437 1.00 0.00 C ATOM 79 O LEU A 6 -8.951 -1.694 1.950 1.00 0.00 O ATOM 80 CB LEU A 6 -10.359 -4.575 0.859 1.00 0.00 C ATOM 81 CG LEU A 6 -10.570 -5.997 1.385 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.513 -7.017 0.245 1.00 0.00 C ATOM 83 CD2 LEU A 6 -9.573 -6.324 2.497 1.00 0.00 C ATOM 0 H LEU A 6 -12.606 -3.999 1.720 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.072 -3.752 2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.026 -4.420 0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.339 -4.496 0.482 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.568 -6.056 1.820 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.666 -8.019 0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.294 -6.794 -0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.539 -6.965 -0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.745 -7.340 2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.557 -6.242 2.111 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.705 -5.624 3.322 1.00 0.00 H new ATOM 95 N ILE A 7 -10.670 -1.464 0.498 1.00 0.00 N ATOM 96 CA ILE A 7 -10.148 -0.249 -0.106 1.00 0.00 C ATOM 97 C ILE A 7 -10.120 0.865 0.942 1.00 0.00 C ATOM 98 O ILE A 7 -9.104 1.538 1.110 1.00 0.00 O ATOM 99 CB ILE A 7 -10.943 0.108 -1.362 1.00 0.00 C ATOM 100 CG1 ILE A 7 -10.576 -0.815 -2.526 1.00 0.00 C ATOM 101 CG2 ILE A 7 -10.763 1.584 -1.723 1.00 0.00 C ATOM 102 CD1 ILE A 7 -9.286 -0.354 -3.206 1.00 0.00 C ATOM 0 H ILE A 7 -11.578 -1.762 0.141 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.121 -0.399 -0.439 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.001 -0.046 -1.151 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.455 -1.835 -2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.389 -0.831 -3.252 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.339 1.812 -2.620 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.114 2.205 -0.899 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.708 1.787 -1.907 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.048 -1.027 -4.030 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.419 0.657 -3.591 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.470 -0.363 -2.483 1.00 0.00 H new ATOM 114 N LYS A 8 -11.247 1.024 1.620 1.00 0.00 N ATOM 115 CA LYS A 8 -11.338 1.988 2.704 1.00 0.00 C ATOM 116 C LYS A 8 -10.102 1.863 3.598 1.00 0.00 C ATOM 117 O LYS A 8 -9.487 2.866 3.955 1.00 0.00 O ATOM 118 CB LYS A 8 -12.660 1.825 3.456 1.00 0.00 C ATOM 119 CG LYS A 8 -13.828 2.383 2.641 1.00 0.00 C ATOM 120 CD LYS A 8 -13.994 3.885 2.877 1.00 0.00 C ATOM 121 CE LYS A 8 -15.168 4.441 2.068 1.00 0.00 C ATOM 122 NZ LYS A 8 -15.311 5.897 2.297 1.00 0.00 N ATOM 0 H LYS A 8 -12.105 0.502 1.440 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.345 3.004 2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.833 0.770 3.670 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.603 2.340 4.415 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.659 2.195 1.581 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.747 1.865 2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.157 4.074 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.077 4.404 2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.010 4.247 1.007 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -16.088 3.930 2.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.112 6.259 1.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.483 6.074 3.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.439 6.382 2.004 1.00 0.00 H new ATOM 136 N LYS A 9 -9.777 0.623 3.932 1.00 0.00 N ATOM 137 CA LYS A 9 -8.738 0.361 4.913 1.00 0.00 C ATOM 138 C LYS A 9 -7.368 0.493 4.246 1.00 0.00 C ATOM 139 O LYS A 9 -6.406 0.930 4.877 1.00 0.00 O ATOM 140 CB LYS A 9 -8.966 -0.994 5.586 1.00 0.00 C ATOM 141 CG LYS A 9 -10.258 -0.988 6.405 1.00 0.00 C ATOM 142 CD LYS A 9 -10.049 -0.302 7.756 1.00 0.00 C ATOM 143 CE LYS A 9 -11.289 -0.442 8.641 1.00 0.00 C ATOM 144 NZ LYS A 9 -11.092 0.267 9.926 1.00 0.00 N ATOM 0 H LYS A 9 -10.215 -0.211 3.541 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.776 1.099 5.714 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.015 -1.777 4.829 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.122 -1.229 6.234 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.042 -0.473 5.850 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.598 -2.012 6.562 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.187 -0.739 8.260 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.826 0.754 7.601 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.159 -0.036 8.125 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.492 -1.496 8.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.943 0.162 10.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.274 -0.138 10.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.920 1.276 9.743 1.00 0.00 H new ATOM 158 N PHE A 10 -7.321 0.108 2.979 1.00 0.00 N ATOM 159 CA PHE A 10 -6.051 -0.051 2.291 1.00 0.00 C ATOM 160 C PHE A 10 -6.144 0.444 0.846 1.00 0.00 C ATOM 161 O PHE A 10 -5.998 -0.338 -0.092 1.00 0.00 O ATOM 162 CB PHE A 10 -5.730 -1.547 2.285 1.00 0.00 C ATOM 163 CG PHE A 10 -5.775 -2.199 3.669 1.00 0.00 C ATOM 164 CD1 PHE A 10 -4.900 -1.808 4.634 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.691 -3.169 3.934 1.00 0.00 C ATOM 166 CE1 PHE A 10 -4.942 -2.413 5.918 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.733 -3.774 5.218 1.00 0.00 C ATOM 168 CZ PHE A 10 -5.857 -3.383 6.183 1.00 0.00 C ATOM 0 H PHE A 10 -8.142 -0.099 2.411 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.279 0.529 2.797 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.437 -2.057 1.631 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.738 -1.694 1.858 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.173 -1.037 4.424 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.386 -3.479 3.168 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.247 -2.103 6.684 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.460 -4.544 5.429 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.889 -3.843 7.160 1.00 0.00 H new ATOM 178 N GLY A 11 -6.388 1.740 0.713 1.00 0.00 N ATOM 179 CA GLY A 11 -6.355 2.376 -0.592 1.00 0.00 C ATOM 180 C GLY A 11 -4.955 2.305 -1.203 1.00 0.00 C ATOM 181 O GLY A 11 -4.178 3.253 -1.096 1.00 0.00 O ATOM 0 H GLY A 11 -6.609 2.366 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.070 1.889 -1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.663 3.418 -0.500 1.00 0.00 H new ATOM 185 N ARG A 12 -4.674 1.172 -1.829 1.00 0.00 N ATOM 186 CA ARG A 12 -3.391 0.976 -2.483 1.00 0.00 C ATOM 187 C ARG A 12 -2.255 1.086 -1.465 1.00 0.00 C ATOM 188 O ARG A 12 -1.126 1.419 -1.824 1.00 0.00 O ATOM 189 CB ARG A 12 -3.176 2.007 -3.593 1.00 0.00 C ATOM 190 CG ARG A 12 -4.359 2.025 -4.562 1.00 0.00 C ATOM 191 CD ARG A 12 -4.097 2.977 -5.731 1.00 0.00 C ATOM 192 NE ARG A 12 -5.279 3.025 -6.620 1.00 0.00 N ATOM 193 CZ ARG A 12 -5.408 3.869 -7.653 1.00 0.00 C ATOM 194 NH1 ARG A 12 -4.390 4.671 -7.994 1.00 0.00 N ATOM 195 NH2 ARG A 12 -6.556 3.912 -8.343 1.00 0.00 N ATOM 0 H ARG A 12 -5.313 0.380 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.392 -0.021 -2.925 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.045 2.996 -3.155 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.260 1.776 -4.136 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.538 1.019 -4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.262 2.332 -4.034 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.874 3.975 -5.355 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.223 2.645 -6.292 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.043 2.375 -6.435 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.517 4.639 -7.467 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.488 5.313 -8.780 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.331 3.303 -8.082 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.655 4.554 -9.129 1.00 0.00 H new ATOM 209 N LYS A 13 -2.591 0.802 -0.216 1.00 0.00 N ATOM 210 CA LYS A 13 -1.597 0.788 0.843 1.00 0.00 C ATOM 211 C LYS A 13 -0.746 -0.477 0.722 1.00 0.00 C ATOM 212 O LYS A 13 0.468 -0.434 0.917 1.00 0.00 O ATOM 213 CB LYS A 13 -2.267 0.951 2.209 1.00 0.00 C ATOM 214 CG LYS A 13 -2.878 2.346 2.358 1.00 0.00 C ATOM 215 CD LYS A 13 -1.823 3.362 2.802 1.00 0.00 C ATOM 216 CE LYS A 13 -2.451 4.739 3.029 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.420 5.716 3.445 1.00 0.00 N ATOM 0 H LYS A 13 -3.539 0.579 0.087 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.921 1.637 0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.043 0.195 2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.535 0.785 2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.313 2.660 1.409 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.688 2.316 3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.347 3.019 3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.042 3.435 2.046 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.935 5.080 2.114 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.225 4.671 3.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.863 6.645 3.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.976 5.397 4.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.696 5.793 2.703 1.00 0.00 H new ATOM 231 N ALA A 14 -1.416 -1.574 0.400 1.00 0.00 N ATOM 232 CA ALA A 14 -0.731 -2.841 0.207 1.00 0.00 C ATOM 233 C ALA A 14 0.226 -2.722 -0.981 1.00 0.00 C ATOM 234 O ALA A 14 1.322 -3.279 -0.959 1.00 0.00 O ATOM 235 CB ALA A 14 -1.762 -3.955 0.017 1.00 0.00 C ATOM 0 H ALA A 14 -2.427 -1.612 0.268 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.137 -3.094 1.085 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.248 -4.905 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.398 -4.017 0.900 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.376 -3.737 -0.857 1.00 0.00 H new ATOM 241 N ILE A 15 -0.225 -1.992 -1.991 1.00 0.00 N ATOM 242 CA ILE A 15 0.564 -1.819 -3.200 1.00 0.00 C ATOM 243 C ILE A 15 1.758 -0.911 -2.897 1.00 0.00 C ATOM 244 O ILE A 15 2.883 -1.203 -3.300 1.00 0.00 O ATOM 245 CB ILE A 15 -0.315 -1.317 -4.347 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.382 -2.350 -4.711 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.535 -0.920 -5.555 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.449 -1.738 -5.621 1.00 0.00 C ATOM 0 H ILE A 15 -1.126 -1.514 -1.997 1.00 0.00 H new ATOM 0 HA ILE A 15 0.966 -2.776 -3.533 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.836 -0.420 -4.012 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.916 -3.199 -5.211 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.849 -2.732 -3.803 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.114 -0.567 -6.356 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.224 -0.125 -5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.101 -1.785 -5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.196 -2.493 -5.865 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.930 -0.905 -5.109 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.983 -1.379 -6.539 1.00 0.00 H new ATOM 260 N SER A 16 1.473 0.172 -2.189 1.00 0.00 N ATOM 261 CA SER A 16 2.507 1.130 -1.837 1.00 0.00 C ATOM 262 C SER A 16 3.596 0.444 -1.008 1.00 0.00 C ATOM 263 O SER A 16 4.783 0.682 -1.218 1.00 0.00 O ATOM 264 CB SER A 16 1.921 2.315 -1.066 1.00 0.00 C ATOM 265 OG SER A 16 1.089 3.128 -1.890 1.00 0.00 O ATOM 0 H SER A 16 0.540 0.407 -1.849 1.00 0.00 H new ATOM 0 HA SER A 16 2.947 1.512 -2.758 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.343 1.946 -0.219 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.732 2.920 -0.660 1.00 0.00 H new ATOM 0 HG SER A 16 0.224 2.686 -2.018 1.00 0.00 H new ATOM 271 N TYR A 17 3.151 -0.394 -0.084 1.00 0.00 N ATOM 272 CA TYR A 17 4.069 -1.086 0.805 1.00 0.00 C ATOM 273 C TYR A 17 4.885 -2.133 0.043 1.00 0.00 C ATOM 274 O TYR A 17 6.049 -2.371 0.361 1.00 0.00 O ATOM 275 CB TYR A 17 3.199 -1.793 1.845 1.00 0.00 C ATOM 276 CG TYR A 17 3.993 -2.548 2.912 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.442 -1.885 4.036 1.00 0.00 C ATOM 278 CD2 TYR A 17 4.262 -3.892 2.750 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.190 -2.596 5.041 1.00 0.00 C ATOM 280 CE2 TYR A 17 5.010 -4.602 3.755 1.00 0.00 C ATOM 281 CZ TYR A 17 5.438 -3.920 4.851 1.00 0.00 C ATOM 282 OH TYR A 17 6.144 -4.590 5.799 1.00 0.00 O ATOM 0 H TYR A 17 2.166 -0.610 0.069 1.00 0.00 H new ATOM 0 HA TYR A 17 4.769 -0.383 1.256 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.564 -1.055 2.334 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.538 -2.494 1.335 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.233 -0.833 4.162 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.912 -4.411 1.870 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.546 -2.089 5.926 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.227 -5.654 3.641 1.00 0.00 H new ATOM 0 HH TYR A 17 6.244 -5.527 5.531 1.00 0.00 H new ATOM 292 N ALA A 18 4.241 -2.730 -0.949 1.00 0.00 N ATOM 293 CA ALA A 18 4.897 -3.734 -1.769 1.00 0.00 C ATOM 294 C ALA A 18 6.008 -3.073 -2.588 1.00 0.00 C ATOM 295 O ALA A 18 7.099 -3.623 -2.720 1.00 0.00 O ATOM 296 CB ALA A 18 3.859 -4.432 -2.651 1.00 0.00 C ATOM 0 H ALA A 18 3.272 -2.538 -1.203 1.00 0.00 H new ATOM 0 HA ALA A 18 5.359 -4.497 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.352 -5.185 -3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.110 -4.911 -2.021 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.376 -3.697 -3.295 1.00 0.00 H new ATOM 302 N VAL A 19 5.690 -1.900 -3.117 1.00 0.00 N ATOM 303 CA VAL A 19 6.637 -1.171 -3.944 1.00 0.00 C ATOM 304 C VAL A 19 7.796 -0.682 -3.075 1.00 0.00 C ATOM 305 O VAL A 19 8.959 -0.809 -3.456 1.00 0.00 O ATOM 306 CB VAL A 19 5.922 -0.036 -4.680 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.930 0.950 -5.277 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.988 -0.586 -5.761 1.00 0.00 C ATOM 0 H VAL A 19 4.790 -1.437 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 19 7.058 -1.824 -4.709 1.00 0.00 H new ATOM 0 HB VAL A 19 5.314 0.504 -3.954 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.396 1.747 -5.795 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.537 1.378 -4.479 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.576 0.428 -5.983 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.492 0.241 -6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.567 -1.161 -6.484 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.239 -1.231 -5.301 1.00 0.00 H new ATOM 318 N LYS A 20 7.440 -0.135 -1.921 1.00 0.00 N ATOM 319 CA LYS A 20 8.435 0.403 -1.009 1.00 0.00 C ATOM 320 C LYS A 20 9.361 -0.725 -0.550 1.00 0.00 C ATOM 321 O LYS A 20 10.580 -0.559 -0.519 1.00 0.00 O ATOM 322 CB LYS A 20 7.759 1.150 0.141 1.00 0.00 C ATOM 323 CG LYS A 20 7.168 2.477 -0.340 1.00 0.00 C ATOM 324 CD LYS A 20 8.208 3.596 -0.278 1.00 0.00 C ATOM 325 CE LYS A 20 7.597 4.937 -0.689 1.00 0.00 C ATOM 326 NZ LYS A 20 8.606 6.016 -0.603 1.00 0.00 N ATOM 0 H LYS A 20 6.476 -0.053 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 20 9.057 1.141 -1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.971 0.530 0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.483 1.336 0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.806 2.368 -1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.308 2.741 0.276 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.608 3.670 0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.044 3.357 -0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.213 4.871 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.751 5.171 -0.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.150 6.933 -0.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.027 6.023 0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.351 5.852 -1.310 1.00 0.00 H new ATOM 340 N LYS A 21 8.748 -1.848 -0.204 1.00 0.00 N ATOM 341 CA LYS A 21 9.502 -3.000 0.262 1.00 0.00 C ATOM 342 C LYS A 21 10.530 -3.394 -0.801 1.00 0.00 C ATOM 343 O LYS A 21 11.669 -3.724 -0.475 1.00 0.00 O ATOM 344 CB LYS A 21 8.556 -4.136 0.654 1.00 0.00 C ATOM 345 CG LYS A 21 9.339 -5.359 1.136 1.00 0.00 C ATOM 346 CD LYS A 21 8.392 -6.465 1.608 1.00 0.00 C ATOM 347 CE LYS A 21 9.171 -7.714 2.020 1.00 0.00 C ATOM 348 NZ LYS A 21 8.244 -8.789 2.440 1.00 0.00 N ATOM 0 H LYS A 21 7.738 -1.985 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 21 10.057 -2.752 1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.882 -3.798 1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.937 -4.410 -0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.968 -5.734 0.329 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.004 -5.072 1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.800 -6.107 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.693 -6.715 0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.783 -8.059 1.187 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.851 -7.473 2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.790 -9.630 2.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.678 -8.463 3.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.612 -9.031 1.650 1.00 0.00 H new ATOM 362 N ALA A 22 10.090 -3.348 -2.050 1.00 0.00 N ATOM 363 CA ALA A 22 10.874 -3.904 -3.140 1.00 0.00 C ATOM 364 C ALA A 22 11.703 -2.792 -3.785 1.00 0.00 C ATOM 365 O ALA A 22 12.379 -3.018 -4.787 1.00 0.00 O ATOM 366 CB ALA A 22 9.941 -4.590 -4.140 1.00 0.00 C ATOM 0 H ALA A 22 9.201 -2.934 -2.331 1.00 0.00 H new ATOM 0 HA ALA A 22 11.567 -4.659 -2.769 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.528 -5.007 -4.958 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.396 -5.390 -3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.233 -3.862 -4.536 1.00 0.00 H new ATOM 372 N ARG A 23 11.625 -1.614 -3.183 1.00 0.00 N ATOM 373 CA ARG A 23 12.342 -0.461 -3.699 1.00 0.00 C ATOM 374 C ARG A 23 12.311 0.683 -2.683 1.00 0.00 C ATOM 375 O ARG A 23 11.469 1.575 -2.772 1.00 0.00 O ATOM 376 CB ARG A 23 11.732 0.022 -5.017 1.00 0.00 C ATOM 377 CG ARG A 23 12.637 1.055 -5.693 1.00 0.00 C ATOM 378 CD ARG A 23 12.057 1.491 -7.041 1.00 0.00 C ATOM 379 NE ARG A 23 12.944 2.494 -7.672 1.00 0.00 N ATOM 380 CZ ARG A 23 12.707 3.064 -8.860 1.00 0.00 C ATOM 381 NH1 ARG A 23 11.610 2.736 -9.555 1.00 0.00 N ATOM 382 NH2 ARG A 23 13.569 3.964 -9.356 1.00 0.00 N ATOM 0 H ARG A 23 11.076 -1.434 -2.343 1.00 0.00 H new ATOM 0 HA ARG A 23 13.373 -0.765 -3.878 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.580 -0.826 -5.684 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.751 0.459 -4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.752 1.923 -5.044 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.631 0.633 -5.840 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.948 0.627 -7.696 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.061 1.912 -6.899 1.00 0.00 H new ATOM 0 HE ARG A 23 13.789 2.768 -7.170 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.954 2.051 -9.179 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.431 3.171 -10.460 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.405 4.214 -8.828 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.388 4.398 -10.261 1.00 0.00 H new ATOM 396 N GLY A 24 13.238 0.618 -1.739 1.00 0.00 N ATOM 397 CA GLY A 24 13.397 1.691 -0.771 1.00 0.00 C ATOM 398 C GLY A 24 12.243 1.699 0.233 1.00 0.00 C ATOM 399 O GLY A 24 11.167 2.220 -0.056 1.00 0.00 O ATOM 0 H GLY A 24 13.887 -0.161 -1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 24 14.343 1.572 -0.242 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.440 2.649 -1.289 1.00 0.00 H new ATOM 403 N LYS A 25 12.507 1.116 1.393 1.00 0.00 N ATOM 404 CA LYS A 25 11.483 0.988 2.416 1.00 0.00 C ATOM 405 C LYS A 25 11.058 2.380 2.884 1.00 0.00 C ATOM 406 O LYS A 25 9.929 2.571 3.335 1.00 0.00 O ATOM 407 CB LYS A 25 11.967 0.080 3.548 1.00 0.00 C ATOM 408 CG LYS A 25 13.097 0.743 4.339 1.00 0.00 C ATOM 409 CD LYS A 25 13.658 -0.209 5.397 1.00 0.00 C ATOM 410 CE LYS A 25 14.526 -1.292 4.755 1.00 0.00 C ATOM 411 NZ LYS A 25 15.221 -2.083 5.795 1.00 0.00 N ATOM 0 H LYS A 25 13.415 0.727 1.647 1.00 0.00 H new ATOM 0 HA LYS A 25 10.596 0.504 2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.136 -0.148 4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.314 -0.867 3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.893 1.046 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.727 1.649 4.819 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.248 0.353 6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.838 -0.673 5.945 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.906 -1.948 4.144 1.00 0.00 H new ATOM 0 HE3 LYS A 25 15.257 -0.833 4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.806 -2.814 5.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 15.827 -1.456 6.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.519 -2.536 6.414 1.00 0.00 H new ATOM 425 N HIS A 26 11.985 3.320 2.762 1.00 0.00 N ATOM 426 CA HIS A 26 11.665 4.720 2.978 1.00 0.00 C ATOM 427 C HIS A 26 10.966 5.284 1.741 1.00 0.00 C ATOM 428 O HIS A 26 11.513 5.231 0.664 1.00 0.00 O ATOM 429 CB HIS A 26 12.917 5.510 3.364 1.00 0.00 C ATOM 430 CG HIS A 26 13.530 5.088 4.678 1.00 0.00 C ATOM 431 ND1 HIS A 26 13.143 5.625 5.893 1.00 0.00 N ATOM 432 CD2 HIS A 26 14.505 4.175 4.954 1.00 0.00 C ATOM 433 CE1 HIS A 26 13.860 5.054 6.850 1.00 0.00 C ATOM 434 NE2 HIS A 26 14.703 4.157 6.266 1.00 0.00 N ATOM 435 OXT HIS A 26 9.798 5.788 1.972 1.00 0.00 O ATOM 0 H HIS A 26 12.958 3.138 2.516 1.00 0.00 H new ATOM 0 HA HIS A 26 10.974 4.813 3.816 1.00 0.00 H new ATOM 0 HB2 HIS A 26 13.661 5.399 2.576 1.00 0.00 H new ATOM 0 HB3 HIS A 26 12.664 6.569 3.417 1.00 0.00 H new ATOM 0 HD2 HIS A 26 15.027 3.570 4.228 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.789 5.263 7.907 1.00 0.00 H new ATOM 0 HE2 HIS A 26 15.376 3.568 6.757 1.00 0.00 H new TER 444 HIS A 26