USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 hydrogens (5 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 NoAdj-H: X 14 DSN H2 : X 14 DSN N : X 13 THR C :(H bumps) USER MOD Single : X 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 1 MET N :NH3+ -176:sc= 0.572 (180deg=0.189!) USER MOD Single : X 7 SER OG : rot -140:sc= -0.403 USER MOD Single : X 8 CYS SG : rot -68:sc= -1.34 USER MOD Single : X 13 THR OG1 : rot -66:sc= 0.772 USER MOD Single : X 14 DSN OG : rot -156:sc= -2.35! USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 3.659 -10.901 -8.625 1.00 0.00 N ATOM 2 CA MET X 1 2.516 -10.837 -7.721 1.00 0.00 C ATOM 3 C MET X 1 2.956 -10.381 -6.333 1.00 0.00 C ATOM 4 O MET X 1 3.935 -10.889 -5.785 1.00 0.00 O ATOM 5 CB MET X 1 1.850 -12.211 -7.622 1.00 0.00 C ATOM 6 CG MET X 1 2.198 -13.037 -8.862 1.00 0.00 C ATOM 7 SD MET X 1 1.810 -12.085 -10.351 1.00 0.00 S ATOM 8 CE MET X 1 2.003 -13.433 -11.541 1.00 0.00 C ATOM 0 H1 MET X 1 3.332 -11.147 -9.581 1.00 0.00 H new ATOM 0 H2 MET X 1 4.135 -9.977 -8.649 1.00 0.00 H new ATOM 0 H3 MET X 1 4.326 -11.625 -8.290 1.00 0.00 H new ATOM 0 HA MET X 1 1.802 -10.116 -8.119 1.00 0.00 H new ATOM 0 HB2 MET X 1 2.187 -12.726 -6.722 1.00 0.00 H new ATOM 0 HB3 MET X 1 0.769 -12.098 -7.539 1.00 0.00 H new ATOM 0 HG2 MET X 1 3.256 -13.300 -8.851 1.00 0.00 H new ATOM 0 HG3 MET X 1 1.637 -13.971 -8.859 1.00 0.00 H new ATOM 0 HE1 MET X 1 1.806 -13.062 -12.547 1.00 0.00 H new ATOM 0 HE2 MET X 1 3.021 -13.820 -11.490 1.00 0.00 H new ATOM 0 HE3 MET X 1 1.299 -14.231 -11.304 1.00 0.00 H new ATOM 18 N ALA X 2 2.227 -9.423 -5.772 1.00 0.00 N ATOM 19 CA ALA X 2 2.552 -8.908 -4.447 1.00 0.00 C ATOM 20 C ALA X 2 1.767 -9.660 -3.374 1.00 0.00 C ATOM 21 O ALA X 2 0.773 -10.321 -3.670 1.00 0.00 O ATOM 22 CB ALA X 2 2.222 -7.416 -4.374 1.00 0.00 C ATOM 0 H ALA X 2 1.414 -8.990 -6.209 1.00 0.00 H new ATOM 0 HA ALA X 2 3.618 -9.053 -4.270 1.00 0.00 H new ATOM 0 HB1 ALA X 2 2.467 -7.037 -3.382 1.00 0.00 H new ATOM 0 HB2 ALA X 2 2.804 -6.878 -5.122 1.00 0.00 H new ATOM 0 HB3 ALA X 2 1.159 -7.269 -4.566 1.00 0.00 H new ATOM 28 N PRO X 3 2.194 -9.568 -2.140 1.00 0.00 N ATOM 29 CA PRO X 3 1.513 -10.255 -1.003 1.00 0.00 C ATOM 30 C PRO X 3 0.149 -9.642 -0.696 1.00 0.00 C ATOM 31 O PRO X 3 -0.385 -8.869 -1.492 1.00 0.00 O ATOM 32 CB PRO X 3 2.476 -10.063 0.172 1.00 0.00 C ATOM 33 CG PRO X 3 3.288 -8.858 -0.169 1.00 0.00 C ATOM 34 CD PRO X 3 3.370 -8.804 -1.694 1.00 0.00 C ATOM 0 HA PRO X 3 1.310 -11.303 -1.223 1.00 0.00 H new ATOM 0 HB2 PRO X 3 1.932 -9.918 1.105 1.00 0.00 H new ATOM 0 HB3 PRO X 3 3.111 -10.939 0.306 1.00 0.00 H new ATOM 0 HG2 PRO X 3 2.825 -7.954 0.226 1.00 0.00 H new ATOM 0 HG3 PRO X 3 4.283 -8.924 0.270 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.341 -7.777 -2.059 1.00 0.00 H new ATOM 0 HD3 PRO X 3 4.296 -9.247 -2.060 1.00 0.00 H new ATOM 42 N ARG X 4 -0.404 -9.992 0.462 1.00 0.00 N ATOM 43 CA ARG X 4 -1.707 -9.476 0.873 1.00 0.00 C ATOM 44 C ARG X 4 -1.595 -8.753 2.211 1.00 0.00 C ATOM 45 O ARG X 4 -2.526 -8.768 3.015 1.00 0.00 O ATOM 46 CB ARG X 4 -2.709 -10.624 0.995 1.00 0.00 C ATOM 47 CG ARG X 4 -4.109 -10.121 0.637 1.00 0.00 C ATOM 48 CD ARG X 4 -5.158 -11.050 1.250 1.00 0.00 C ATOM 49 NE ARG X 4 -4.735 -12.441 1.125 1.00 0.00 N ATOM 50 CZ ARG X 4 -5.547 -13.438 1.461 1.00 0.00 C ATOM 51 NH1 ARG X 4 -5.146 -14.674 1.341 1.00 0.00 N ATOM 52 NH2 ARG X 4 -6.746 -13.182 1.909 1.00 0.00 N ATOM 0 H ARG X 4 0.028 -10.629 1.131 1.00 0.00 H new ATOM 0 HA ARG X 4 -2.054 -8.771 0.117 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.424 -11.441 0.332 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.702 -11.020 2.010 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.247 -9.105 1.007 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -4.228 -10.085 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.306 -10.800 2.301 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -6.116 -10.908 0.751 1.00 0.00 H new ATOM 0 HE ARG X 4 -3.801 -12.652 0.774 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -4.210 -14.875 0.989 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -5.769 -15.440 1.599 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -7.060 -12.216 2.001 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -7.368 -13.948 2.167 1.00 0.00 H new ATOM 66 N GLY X 5 -0.449 -8.120 2.442 1.00 0.00 N ATOM 67 CA GLY X 5 -0.227 -7.394 3.687 1.00 0.00 C ATOM 68 C GLY X 5 0.785 -6.271 3.487 1.00 0.00 C ATOM 69 O GLY X 5 0.413 -5.104 3.358 1.00 0.00 O ATOM 0 H GLY X 5 0.334 -8.095 1.789 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.170 -6.980 4.045 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.132 -8.080 4.454 1.00 0.00 H new ATOM 73 N PHE X 6 2.064 -6.630 3.465 1.00 0.00 N ATOM 74 CA PHE X 6 3.121 -5.643 3.280 1.00 0.00 C ATOM 75 C PHE X 6 2.785 -4.706 2.126 1.00 0.00 C ATOM 76 O PHE X 6 2.965 -3.493 2.227 1.00 0.00 O ATOM 77 CB PHE X 6 4.450 -6.348 2.997 1.00 0.00 C ATOM 78 CG PHE X 6 5.402 -6.108 4.145 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.987 -4.847 4.317 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.700 -7.146 5.035 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.869 -4.625 5.381 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.583 -6.923 6.099 1.00 0.00 C ATOM 83 CZ PHE X 6 7.167 -5.663 6.272 1.00 0.00 C ATOM 0 H PHE X 6 2.392 -7.590 3.572 1.00 0.00 H new ATOM 0 HA PHE X 6 3.208 -5.057 4.195 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.286 -7.417 2.864 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.882 -5.974 2.068 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.758 -4.047 3.629 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.249 -8.118 4.901 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.320 -3.653 5.515 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.813 -7.724 6.786 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.848 -5.491 7.093 1.00 0.00 H new ATOM 93 N SER X 7 2.296 -5.275 1.030 1.00 0.00 N ATOM 94 CA SER X 7 1.937 -4.479 -0.138 1.00 0.00 C ATOM 95 C SER X 7 0.483 -4.025 -0.050 1.00 0.00 C ATOM 96 O SER X 7 0.013 -3.250 -0.883 1.00 0.00 O ATOM 97 CB SER X 7 2.142 -5.297 -1.412 1.00 0.00 C ATOM 98 OG SER X 7 3.534 -5.465 -1.643 1.00 0.00 O ATOM 0 H SER X 7 2.140 -6.278 0.926 1.00 0.00 H new ATOM 0 HA SER X 7 2.580 -3.599 -0.166 1.00 0.00 H new ATOM 0 HB2 SER X 7 1.658 -6.269 -1.316 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.679 -4.793 -2.260 1.00 0.00 H new ATOM 0 HG SER X 7 3.719 -5.377 -2.601 1.00 0.00 H new ATOM 104 N CYS X 8 -0.224 -4.516 0.963 1.00 0.00 N ATOM 105 CA CYS X 8 -1.625 -4.156 1.149 1.00 0.00 C ATOM 106 C CYS X 8 -1.745 -2.840 1.912 1.00 0.00 C ATOM 107 O CYS X 8 -2.629 -2.030 1.636 1.00 0.00 O ATOM 108 CB CYS X 8 -2.350 -5.261 1.916 1.00 0.00 C ATOM 109 SG CYS X 8 -2.614 -4.736 3.628 1.00 0.00 S ATOM 0 H CYS X 8 0.147 -5.159 1.663 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.083 -4.035 0.167 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -3.306 -5.481 1.441 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.763 -6.179 1.893 1.00 0.00 H new ATOM 0 HG CYS X 8 -1.470 -4.668 4.242 1.00 0.00 H new ATOM 115 N LEU X 9 -0.851 -2.633 2.874 1.00 0.00 N ATOM 116 CA LEU X 9 -0.872 -1.410 3.670 1.00 0.00 C ATOM 117 C LEU X 9 -0.242 -0.255 2.897 1.00 0.00 C ATOM 118 O LEU X 9 -0.496 0.913 3.191 1.00 0.00 O ATOM 119 CB LEU X 9 -0.117 -1.625 4.983 1.00 0.00 C ATOM 120 CG LEU X 9 1.354 -1.917 4.687 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.193 -0.676 4.998 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.827 -3.082 5.560 1.00 0.00 C ATOM 0 H LEU X 9 -0.110 -3.289 3.120 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.910 -1.160 3.888 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.203 -0.739 5.613 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.558 -2.454 5.537 1.00 0.00 H new ATOM 0 HG LEU X 9 1.468 -2.179 3.635 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.242 -0.884 4.787 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.856 0.155 4.379 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.079 -0.414 6.050 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.876 -3.292 5.350 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.713 -2.818 6.611 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.229 -3.967 5.341 1.00 0.00 H new ATOM 134 N LEU X 10 0.578 -0.587 1.904 1.00 0.00 N ATOM 135 CA LEU X 10 1.232 0.432 1.094 1.00 0.00 C ATOM 136 C LEU X 10 0.287 0.925 0.003 1.00 0.00 C ATOM 137 O LEU X 10 0.420 2.045 -0.491 1.00 0.00 O ATOM 138 CB LEU X 10 2.500 -0.144 0.455 1.00 0.00 C ATOM 139 CG LEU X 10 3.521 -0.490 1.548 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.716 -1.209 0.920 1.00 0.00 C ATOM 141 CD2 LEU X 10 4.009 0.787 2.242 1.00 0.00 C ATOM 0 H LEU X 10 0.803 -1.547 1.643 1.00 0.00 H new ATOM 0 HA LEU X 10 1.501 1.271 1.736 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.255 -1.036 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.928 0.578 -0.240 1.00 0.00 H new ATOM 0 HG LEU X 10 3.043 -1.136 2.284 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.441 -1.455 1.696 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.377 -2.125 0.437 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.183 -0.560 0.179 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.732 0.527 3.015 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.480 1.442 1.509 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.162 1.301 2.696 1.00 0.00 H new ATOM 153 N LEU X 11 -0.672 0.082 -0.365 1.00 0.00 N ATOM 154 CA LEU X 11 -1.641 0.440 -1.393 1.00 0.00 C ATOM 155 C LEU X 11 -2.801 1.221 -0.784 1.00 0.00 C ATOM 156 O LEU X 11 -3.533 1.916 -1.488 1.00 0.00 O ATOM 157 CB LEU X 11 -2.173 -0.824 -2.072 1.00 0.00 C ATOM 158 CG LEU X 11 -2.858 -0.452 -3.388 1.00 0.00 C ATOM 159 CD1 LEU X 11 -1.929 -0.785 -4.558 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.157 -1.247 -3.529 1.00 0.00 C ATOM 0 H LEU X 11 -0.798 -0.849 0.031 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.144 1.067 -2.134 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.355 -1.519 -2.260 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.878 -1.332 -1.415 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.082 0.615 -3.392 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.416 -0.520 -5.496 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.002 -0.220 -4.459 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.706 -1.852 -4.553 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.646 -0.982 -4.467 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -3.933 -2.314 -3.525 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.819 -1.012 -2.696 1.00 0.00 H new ATOM 172 N LEU X 12 -2.962 1.101 0.530 1.00 0.00 N ATOM 173 CA LEU X 12 -4.035 1.800 1.226 1.00 0.00 C ATOM 174 C LEU X 12 -3.787 3.305 1.216 1.00 0.00 C ATOM 175 O LEU X 12 -4.519 4.061 0.577 1.00 0.00 O ATOM 176 CB LEU X 12 -4.130 1.306 2.672 1.00 0.00 C ATOM 177 CG LEU X 12 -5.352 0.398 2.827 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.262 -0.353 4.156 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.628 1.246 2.809 1.00 0.00 C ATOM 0 H LEU X 12 -2.367 0.530 1.130 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.973 1.593 0.710 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.224 0.762 2.941 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.206 2.154 3.352 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.379 -0.316 2.004 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.132 -1.000 4.268 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.355 -0.958 4.171 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.235 0.363 4.977 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.497 0.598 2.919 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.601 1.961 3.632 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -6.694 1.784 1.863 1.00 0.00 H new ATOM 191 N THR X 13 -2.749 3.733 1.925 1.00 0.00 N ATOM 192 CA THR X 13 -2.412 5.151 1.989 1.00 0.00 C ATOM 193 C THR X 13 -2.164 5.701 0.589 1.00 0.00 C ATOM 194 O THR X 13 -2.746 6.712 0.197 1.00 0.00 O ATOM 195 CB THR X 13 -1.161 5.352 2.848 1.00 0.00 C ATOM 196 OG1 THR X 13 -0.025 4.866 2.147 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.316 4.590 4.165 1.00 0.00 C ATOM 0 H THR X 13 -2.130 3.124 2.460 1.00 0.00 H new ATOM 0 HA THR X 13 -3.249 5.687 2.437 1.00 0.00 H new ATOM 0 HB THR X 13 -1.031 6.413 3.059 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.096 3.894 2.042 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.425 4.734 4.776 1.00 0.00 H new ATOM 0 HG22 THR X 13 -2.188 4.964 4.702 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.446 3.528 3.958 1.00 0.00 H new HETATM 205 N DSN X 14 -1.299 5.024 -0.160 1.00 0.00 N HETATM 206 CA DSN X 14 -0.978 5.446 -1.519 1.00 0.00 C HETATM 207 C DSN X 14 0.531 5.466 -1.732 1.00 0.00 C HETATM 208 O DSN X 14 1.060 6.347 -2.408 1.00 0.00 O HETATM 209 CB DSN X 14 -1.626 4.494 -2.524 1.00 0.00 C HETATM 210 OG DSN X 14 -2.219 5.252 -3.571 1.00 0.00 O HETATM 0 HG DSN X 14 -2.932 4.728 -3.991 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -0.879 3.812 -2.931 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.381 3.882 -2.029 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.366 6.453 -1.670 1.00 0.00 H new HETATM 0 H DSN X 14 -0.550 4.793 0.493 1.00 0.00 H new ATOM 216 N GLU X 15 1.220 4.490 -1.150 1.00 0.00 N ATOM 217 CA GLU X 15 2.669 4.410 -1.288 1.00 0.00 C ATOM 218 C GLU X 15 3.040 3.797 -2.635 1.00 0.00 C ATOM 219 O GLU X 15 3.795 4.390 -3.406 1.00 0.00 O ATOM 220 CB GLU X 15 3.258 3.570 -0.154 1.00 0.00 C ATOM 221 CG GLU X 15 3.656 4.486 1.005 1.00 0.00 C ATOM 222 CD GLU X 15 5.031 5.091 0.744 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.109 6.301 0.611 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.986 4.335 0.680 1.00 0.00 O ATOM 0 H GLU X 15 0.804 3.751 -0.584 1.00 0.00 H new ATOM 0 HA GLU X 15 3.080 5.418 -1.236 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.529 2.834 0.184 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.127 3.017 -0.510 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.917 5.279 1.123 1.00 0.00 H new ATOM 0 HG3 GLU X 15 3.669 3.922 1.937 1.00 0.00 H new ATOM 231 N ILE X 16 2.504 2.609 -2.911 1.00 0.00 N ATOM 232 CA ILE X 16 2.785 1.927 -4.171 1.00 0.00 C ATOM 233 C ILE X 16 1.550 1.926 -5.067 1.00 0.00 C ATOM 234 O ILE X 16 0.884 0.902 -5.224 1.00 0.00 O ATOM 235 CB ILE X 16 3.224 0.487 -3.904 1.00 0.00 C ATOM 236 CG1 ILE X 16 4.422 0.487 -2.950 1.00 0.00 C ATOM 237 CG2 ILE X 16 3.630 -0.176 -5.223 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.677 -0.936 -2.457 1.00 0.00 C ATOM 0 H ILE X 16 1.878 2.103 -2.284 1.00 0.00 H new ATOM 0 HA ILE X 16 3.589 2.462 -4.677 1.00 0.00 H new ATOM 0 HB ILE X 16 2.398 -0.065 -3.455 1.00 0.00 H new ATOM 0 HG12 ILE X 16 5.306 0.871 -3.459 1.00 0.00 H new ATOM 0 HG13 ILE X 16 4.228 1.147 -2.105 1.00 0.00 H new ATOM 0 HG21 ILE X 16 3.943 -1.203 -5.033 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.781 -0.176 -5.907 1.00 0.00 H new ATOM 0 HG23 ILE X 16 4.455 0.378 -5.670 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.529 -0.938 -1.778 1.00 0.00 H new ATOM 0 HD12 ILE X 16 3.794 -1.303 -1.933 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.889 -1.583 -3.308 1.00 0.00 H new ATOM 250 N ASP X 17 1.251 3.085 -5.646 1.00 0.00 N ATOM 251 CA ASP X 17 0.093 3.223 -6.524 1.00 0.00 C ATOM 252 C ASP X 17 0.523 3.645 -7.924 1.00 0.00 C ATOM 253 O ASP X 17 -0.310 3.958 -8.775 1.00 0.00 O ATOM 254 CB ASP X 17 -0.865 4.267 -5.957 1.00 0.00 C ATOM 255 CG ASP X 17 -0.090 5.343 -5.203 1.00 0.00 C ATOM 256 OD1 ASP X 17 0.655 4.991 -4.305 1.00 0.00 O ATOM 257 OD2 ASP X 17 -0.255 6.506 -5.537 1.00 0.00 O ATOM 0 H ASP X 17 1.793 3.940 -5.524 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.407 2.256 -6.585 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -1.438 4.721 -6.765 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -1.581 3.789 -5.288 1.00 0.00 H new ATOM 262 N LEU X 18 1.827 3.657 -8.150 1.00 0.00 N ATOM 263 CA LEU X 18 2.366 4.049 -9.448 1.00 0.00 C ATOM 264 C LEU X 18 2.631 2.833 -10.339 1.00 0.00 C ATOM 265 O LEU X 18 2.327 2.863 -11.531 1.00 0.00 O ATOM 266 CB LEU X 18 3.659 4.856 -9.274 1.00 0.00 C ATOM 267 CG LEU X 18 3.765 5.363 -7.833 1.00 0.00 C ATOM 268 CD1 LEU X 18 5.035 6.197 -7.679 1.00 0.00 C ATOM 269 CD2 LEU X 18 2.548 6.232 -7.510 1.00 0.00 C ATOM 0 H LEU X 18 2.531 3.402 -7.457 1.00 0.00 H new ATOM 0 HA LEU X 18 1.616 4.672 -9.936 1.00 0.00 H new ATOM 0 HB2 LEU X 18 4.521 4.234 -9.515 1.00 0.00 H new ATOM 0 HB3 LEU X 18 3.669 5.697 -9.967 1.00 0.00 H new ATOM 0 HG LEU X 18 3.801 4.514 -7.151 1.00 0.00 H new ATOM 0 HD11 LEU X 18 5.111 6.558 -6.653 1.00 0.00 H new ATOM 0 HD12 LEU X 18 5.904 5.582 -7.913 1.00 0.00 H new ATOM 0 HD13 LEU X 18 4.997 7.046 -8.361 1.00 0.00 H new ATOM 0 HD21 LEU X 18 2.621 6.594 -6.485 1.00 0.00 H new ATOM 0 HD22 LEU X 18 2.515 7.081 -8.193 1.00 0.00 H new ATOM 0 HD23 LEU X 18 1.639 5.641 -7.622 1.00 0.00 H new ATOM 281 N PRO X 19 3.189 1.773 -9.803 1.00 0.00 N ATOM 282 CA PRO X 19 3.489 0.550 -10.594 1.00 0.00 C ATOM 283 C PRO X 19 2.285 -0.384 -10.696 1.00 0.00 C ATOM 284 O PRO X 19 2.286 -1.328 -11.485 1.00 0.00 O ATOM 285 CB PRO X 19 4.622 -0.101 -9.807 1.00 0.00 C ATOM 286 CG PRO X 19 4.398 0.300 -8.384 1.00 0.00 C ATOM 287 CD PRO X 19 3.599 1.610 -8.397 1.00 0.00 C ATOM 0 HA PRO X 19 3.750 0.778 -11.628 1.00 0.00 H new ATOM 0 HB2 PRO X 19 4.605 -1.185 -9.917 1.00 0.00 H new ATOM 0 HB3 PRO X 19 5.594 0.240 -10.163 1.00 0.00 H new ATOM 0 HG2 PRO X 19 3.853 -0.477 -7.848 1.00 0.00 H new ATOM 0 HG3 PRO X 19 5.349 0.436 -7.869 1.00 0.00 H new ATOM 0 HD2 PRO X 19 2.735 1.556 -7.735 1.00 0.00 H new ATOM 0 HD3 PRO X 19 4.207 2.450 -8.060 1.00 0.00 H new ATOM 295 N VAL X 20 1.261 -0.112 -9.894 1.00 0.00 N ATOM 296 CA VAL X 20 0.057 -0.935 -9.904 1.00 0.00 C ATOM 297 C VAL X 20 -0.971 -0.367 -10.876 1.00 0.00 C ATOM 298 O VAL X 20 -2.177 -0.494 -10.664 1.00 0.00 O ATOM 299 CB VAL X 20 -0.544 -0.998 -8.500 1.00 0.00 C ATOM 300 CG1 VAL X 20 -1.384 -2.269 -8.362 1.00 0.00 C ATOM 301 CG2 VAL X 20 0.582 -1.018 -7.465 1.00 0.00 C ATOM 0 H VAL X 20 1.240 0.665 -9.234 1.00 0.00 H new ATOM 0 HA VAL X 20 0.329 -1.940 -10.227 1.00 0.00 H new ATOM 0 HB VAL X 20 -1.175 -0.125 -8.335 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -1.813 -2.315 -7.361 1.00 0.00 H new ATOM 0 HG12 VAL X 20 -2.186 -2.257 -9.100 1.00 0.00 H new ATOM 0 HG13 VAL X 20 -0.753 -3.142 -8.526 1.00 0.00 H new ATOM 0 HG21 VAL X 20 0.155 -1.063 -6.463 1.00 0.00 H new ATOM 0 HG22 VAL X 20 1.212 -1.892 -7.630 1.00 0.00 H new ATOM 0 HG23 VAL X 20 1.182 -0.114 -7.563 1.00 0.00 H new ATOM 311 N LYS X 21 -0.486 0.262 -11.940 1.00 0.00 N ATOM 312 CA LYS X 21 -1.372 0.848 -12.940 1.00 0.00 C ATOM 313 C LYS X 21 -0.804 0.650 -14.342 1.00 0.00 C ATOM 314 O LYS X 21 -1.434 0.027 -15.196 1.00 0.00 O ATOM 315 CB LYS X 21 -1.553 2.343 -12.666 1.00 0.00 C ATOM 316 CG LYS X 21 -2.840 2.834 -13.333 1.00 0.00 C ATOM 317 CD LYS X 21 -3.978 2.831 -12.312 1.00 0.00 C ATOM 318 CE LYS X 21 -5.315 3.002 -13.036 1.00 0.00 C ATOM 319 NZ LYS X 21 -6.364 3.396 -12.054 1.00 0.00 N ATOM 0 H LYS X 21 0.509 0.379 -12.132 1.00 0.00 H new ATOM 0 HA LYS X 21 -2.339 0.348 -12.879 1.00 0.00 H new ATOM 0 HB2 LYS X 21 -1.596 2.524 -11.592 1.00 0.00 H new ATOM 0 HB3 LYS X 21 -0.698 2.900 -13.049 1.00 0.00 H new ATOM 0 HG2 LYS X 21 -2.696 3.839 -13.730 1.00 0.00 H new ATOM 0 HG3 LYS X 21 -3.093 2.192 -14.177 1.00 0.00 H new ATOM 0 HD2 LYS X 21 -3.974 1.897 -11.750 1.00 0.00 H new ATOM 0 HD3 LYS X 21 -3.837 3.637 -11.592 1.00 0.00 H new ATOM 0 HE2 LYS X 21 -5.226 3.761 -13.813 1.00 0.00 H new ATOM 0 HE3 LYS X 21 -5.595 2.072 -13.530 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 -7.273 3.512 -12.545 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -6.455 2.657 -11.328 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 -6.097 4.294 -11.602 1.00 0.00 H new ATOM 333 N ARG X 22 0.390 1.187 -14.571 1.00 0.00 N ATOM 334 CA ARG X 22 1.033 1.064 -15.874 1.00 0.00 C ATOM 335 C ARG X 22 2.545 1.221 -15.742 1.00 0.00 C ATOM 336 O ARG X 22 3.028 1.995 -14.916 1.00 0.00 O ATOM 337 CB ARG X 22 0.489 2.128 -16.828 1.00 0.00 C ATOM 338 CG ARG X 22 0.657 1.654 -18.273 1.00 0.00 C ATOM 339 CD ARG X 22 -0.605 0.912 -18.717 1.00 0.00 C ATOM 340 NE ARG X 22 -0.396 0.297 -20.022 1.00 0.00 N ATOM 341 CZ ARG X 22 -1.356 -0.410 -20.610 1.00 0.00 C ATOM 342 NH1 ARG X 22 -1.146 -0.951 -21.779 1.00 0.00 N ATOM 343 NH2 ARG X 22 -2.509 -0.563 -20.018 1.00 0.00 N ATOM 0 H ARG X 22 0.928 1.707 -13.878 1.00 0.00 H new ATOM 0 HA ARG X 22 0.815 0.074 -16.273 1.00 0.00 H new ATOM 0 HB2 ARG X 22 -0.563 2.317 -16.616 1.00 0.00 H new ATOM 0 HB3 ARG X 22 1.018 3.069 -16.679 1.00 0.00 H new ATOM 0 HG2 ARG X 22 0.840 2.506 -18.927 1.00 0.00 H new ATOM 0 HG3 ARG X 22 1.524 0.999 -18.353 1.00 0.00 H new ATOM 0 HD2 ARG X 22 -0.863 0.148 -17.984 1.00 0.00 H new ATOM 0 HD3 ARG X 22 -1.445 1.605 -18.764 1.00 0.00 H new ATOM 0 HE ARG X 22 0.502 0.411 -20.492 1.00 0.00 H new ATOM 0 HH11 ARG X 22 -0.245 -0.831 -22.242 1.00 0.00 H new ATOM 0 HH12 ARG X 22 -1.883 -1.493 -22.230 1.00 0.00 H new ATOM 0 HH21 ARG X 22 -2.673 -0.140 -19.104 1.00 0.00 H new ATOM 0 HH22 ARG X 22 -3.246 -1.105 -20.469 1.00 0.00 H new ATOM 357 N ARG X 23 3.286 0.482 -16.561 1.00 0.00 N ATOM 358 CA ARG X 23 4.743 0.549 -16.527 1.00 0.00 C ATOM 359 C ARG X 23 5.332 0.080 -17.853 1.00 0.00 C ATOM 360 O ARG X 23 6.085 0.807 -18.501 1.00 0.00 O ATOM 361 CB ARG X 23 5.280 -0.323 -15.391 1.00 0.00 C ATOM 362 CG ARG X 23 6.663 0.177 -14.973 1.00 0.00 C ATOM 363 CD ARG X 23 7.493 -0.996 -14.448 1.00 0.00 C ATOM 364 NE ARG X 23 8.775 -0.521 -13.940 1.00 0.00 N ATOM 365 CZ ARG X 23 8.890 -0.041 -12.707 1.00 0.00 C ATOM 366 NH1 ARG X 23 10.048 0.378 -12.275 1.00 0.00 N ATOM 367 NH2 ARG X 23 7.846 0.009 -11.925 1.00 0.00 N ATOM 0 H ARG X 23 2.906 -0.165 -17.251 1.00 0.00 H new ATOM 0 HA ARG X 23 5.036 1.585 -16.359 1.00 0.00 H new ATOM 0 HB2 ARG X 23 4.598 -0.292 -14.541 1.00 0.00 H new ATOM 0 HB3 ARG X 23 5.340 -1.362 -15.714 1.00 0.00 H new ATOM 0 HG2 ARG X 23 7.166 0.641 -15.822 1.00 0.00 H new ATOM 0 HG3 ARG X 23 6.567 0.942 -14.203 1.00 0.00 H new ATOM 0 HD2 ARG X 23 6.948 -1.510 -13.656 1.00 0.00 H new ATOM 0 HD3 ARG X 23 7.656 -1.721 -15.246 1.00 0.00 H new ATOM 0 HE ARG X 23 9.597 -0.558 -14.542 1.00 0.00 H new ATOM 0 HH11 ARG X 23 10.865 0.337 -12.884 1.00 0.00 H new ATOM 0 HH12 ARG X 23 10.136 0.747 -11.328 1.00 0.00 H new ATOM 0 HH21 ARG X 23 6.941 -0.321 -12.261 1.00 0.00 H new ATOM 0 HH22 ARG X 23 7.935 0.378 -10.978 1.00 0.00 H new ATOM 381 N ALA X 24 4.983 -1.140 -18.251 1.00 0.00 N ATOM 382 CA ALA X 24 5.484 -1.696 -19.502 1.00 0.00 C ATOM 383 C ALA X 24 4.372 -2.431 -20.245 1.00 0.00 C ATOM 384 O ALA X 24 4.572 -2.918 -21.357 1.00 0.00 O ATOM 385 CB ALA X 24 6.636 -2.662 -19.221 1.00 0.00 C ATOM 0 H ALA X 24 4.360 -1.757 -17.730 1.00 0.00 H new ATOM 0 HA ALA X 24 5.842 -0.876 -20.124 1.00 0.00 H new ATOM 0 HB1 ALA X 24 7.004 -3.073 -20.161 1.00 0.00 H new ATOM 0 HB2 ALA X 24 7.443 -2.130 -18.717 1.00 0.00 H new ATOM 0 HB3 ALA X 24 6.283 -3.473 -18.584 1.00 0.00 H new TER 391 ALA X 24