USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 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 NoAdj-H: X 14 DSN H : 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+ -131:sc= -0.175 (180deg=-0.912) USER MOD Single : X 7 SER OG : rot -8:sc= 0.652 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -68:sc= 0.0535 USER MOD Single : X 14 DSN OG : rot -100:sc= 0.791 USER MOD Single : X 21 LYS NZ :NH3+ 154:sc= -0.0179 (180deg=-0.333) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 3.392 -9.293 -8.696 1.00 0.00 N ATOM 2 CA MET X 1 2.797 -7.986 -8.442 1.00 0.00 C ATOM 3 C MET X 1 2.752 -7.700 -6.944 1.00 0.00 C ATOM 4 O MET X 1 1.680 -7.499 -6.373 1.00 0.00 O ATOM 5 CB MET X 1 1.379 -7.938 -9.014 1.00 0.00 C ATOM 6 CG MET X 1 1.438 -8.085 -10.536 1.00 0.00 C ATOM 7 SD MET X 1 -0.232 -8.361 -11.180 1.00 0.00 S ATOM 8 CE MET X 1 -0.037 -10.117 -11.569 1.00 0.00 C ATOM 0 H1 MET X 1 4.125 -9.204 -9.428 1.00 0.00 H new ATOM 0 H2 MET X 1 3.820 -9.656 -7.820 1.00 0.00 H new ATOM 0 H3 MET X 1 2.656 -9.952 -9.021 1.00 0.00 H new ATOM 0 HA MET X 1 3.411 -7.228 -8.928 1.00 0.00 H new ATOM 0 HB2 MET X 1 0.775 -8.737 -8.584 1.00 0.00 H new ATOM 0 HB3 MET X 1 0.899 -6.996 -8.747 1.00 0.00 H new ATOM 0 HG2 MET X 1 1.868 -7.188 -10.982 1.00 0.00 H new ATOM 0 HG3 MET X 1 2.086 -8.918 -10.807 1.00 0.00 H new ATOM 0 HE1 MET X 1 -0.967 -10.502 -11.988 1.00 0.00 H new ATOM 0 HE2 MET X 1 0.767 -10.242 -12.294 1.00 0.00 H new ATOM 0 HE3 MET X 1 0.206 -10.666 -10.660 1.00 0.00 H new ATOM 18 N ALA X 2 3.922 -7.685 -6.314 1.00 0.00 N ATOM 19 CA ALA X 2 4.004 -7.423 -4.883 1.00 0.00 C ATOM 20 C ALA X 2 3.138 -8.413 -4.108 1.00 0.00 C ATOM 21 O ALA X 2 2.261 -9.060 -4.680 1.00 0.00 O ATOM 22 CB ALA X 2 3.541 -5.995 -4.588 1.00 0.00 C ATOM 0 H ALA X 2 4.820 -7.850 -6.768 1.00 0.00 H new ATOM 0 HA ALA X 2 5.041 -7.541 -4.568 1.00 0.00 H new ATOM 0 HB1 ALA X 2 3.605 -5.806 -3.516 1.00 0.00 H new ATOM 0 HB2 ALA X 2 4.178 -5.289 -5.120 1.00 0.00 H new ATOM 0 HB3 ALA X 2 2.509 -5.872 -4.917 1.00 0.00 H new ATOM 28 N PRO X 3 3.366 -8.543 -2.826 1.00 0.00 N ATOM 29 CA PRO X 3 2.586 -9.476 -1.962 1.00 0.00 C ATOM 30 C PRO X 3 1.144 -9.011 -1.770 1.00 0.00 C ATOM 31 O PRO X 3 0.668 -8.130 -2.487 1.00 0.00 O ATOM 32 CB PRO X 3 3.346 -9.467 -0.632 1.00 0.00 C ATOM 33 CG PRO X 3 4.091 -8.174 -0.607 1.00 0.00 C ATOM 34 CD PRO X 3 4.391 -7.813 -2.061 1.00 0.00 C ATOM 0 HA PRO X 3 2.507 -10.470 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO X 3 2.660 -9.541 0.212 1.00 0.00 H new ATOM 0 HB3 PRO X 3 4.028 -10.314 -0.564 1.00 0.00 H new ATOM 0 HG2 PRO X 3 3.498 -7.394 -0.129 1.00 0.00 H new ATOM 0 HG3 PRO X 3 5.013 -8.269 -0.034 1.00 0.00 H new ATOM 0 HD2 PRO X 3 4.324 -6.738 -2.228 1.00 0.00 H new ATOM 0 HD3 PRO X 3 5.397 -8.118 -2.349 1.00 0.00 H new ATOM 42 N ARG X 4 0.459 -9.610 -0.799 1.00 0.00 N ATOM 43 CA ARG X 4 -0.928 -9.255 -0.515 1.00 0.00 C ATOM 44 C ARG X 4 -1.081 -8.820 0.939 1.00 0.00 C ATOM 45 O ARG X 4 -2.106 -9.076 1.570 1.00 0.00 O ATOM 46 CB ARG X 4 -1.839 -10.453 -0.788 1.00 0.00 C ATOM 47 CG ARG X 4 -1.958 -10.670 -2.298 1.00 0.00 C ATOM 48 CD ARG X 4 -2.113 -12.164 -2.589 1.00 0.00 C ATOM 49 NE ARG X 4 -0.855 -12.860 -2.341 1.00 0.00 N ATOM 50 CZ ARG X 4 -0.829 -14.168 -2.106 1.00 0.00 C ATOM 51 NH1 ARG X 4 0.309 -14.768 -1.888 1.00 0.00 N ATOM 52 NH2 ARG X 4 -1.940 -14.851 -2.094 1.00 0.00 N ATOM 0 H ARG X 4 0.840 -10.341 -0.198 1.00 0.00 H new ATOM 0 HA ARG X 4 -1.212 -8.426 -1.164 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -1.435 -11.347 -0.312 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.825 -10.280 -0.356 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.816 -10.122 -2.688 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -1.074 -10.280 -2.803 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -2.899 -12.584 -1.962 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -2.420 -12.310 -3.625 1.00 0.00 H new ATOM 0 HE ARG X 4 0.019 -12.334 -2.348 1.00 0.00 H new ATOM 0 HH11 ARG X 4 1.178 -14.233 -1.898 1.00 0.00 H new ATOM 0 HH12 ARG X 4 0.330 -15.772 -1.708 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -2.829 -14.381 -2.265 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -1.920 -15.855 -1.914 1.00 0.00 H new ATOM 66 N GLY X 5 -0.053 -8.160 1.463 1.00 0.00 N ATOM 67 CA GLY X 5 -0.081 -7.692 2.844 1.00 0.00 C ATOM 68 C GLY X 5 0.810 -6.469 3.023 1.00 0.00 C ATOM 69 O GLY X 5 0.329 -5.337 3.051 1.00 0.00 O ATOM 0 H GLY X 5 0.804 -7.938 0.956 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.104 -7.446 3.128 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.251 -8.489 3.509 1.00 0.00 H new ATOM 73 N PHE X 6 2.112 -6.706 3.144 1.00 0.00 N ATOM 74 CA PHE X 6 3.064 -5.615 3.321 1.00 0.00 C ATOM 75 C PHE X 6 2.798 -4.503 2.311 1.00 0.00 C ATOM 76 O PHE X 6 2.729 -3.329 2.671 1.00 0.00 O ATOM 77 CB PHE X 6 4.492 -6.134 3.147 1.00 0.00 C ATOM 78 CG PHE X 6 5.243 -5.987 4.449 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.671 -4.722 4.871 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.514 -7.115 5.232 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.368 -4.585 6.078 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.211 -6.979 6.439 1.00 0.00 C ATOM 83 CZ PHE X 6 6.637 -5.713 6.862 1.00 0.00 C ATOM 0 H PHE X 6 2.530 -7.636 3.123 1.00 0.00 H new ATOM 0 HA PHE X 6 2.944 -5.213 4.327 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.475 -7.180 2.840 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.999 -5.578 2.358 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.464 -3.852 4.266 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.185 -8.091 4.905 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.698 -3.610 6.404 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.420 -7.849 7.043 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.173 -5.607 7.794 1.00 0.00 H new ATOM 93 N SER X 7 2.649 -4.884 1.047 1.00 0.00 N ATOM 94 CA SER X 7 2.390 -3.910 -0.008 1.00 0.00 C ATOM 95 C SER X 7 0.902 -3.585 -0.084 1.00 0.00 C ATOM 96 O SER X 7 0.488 -2.689 -0.820 1.00 0.00 O ATOM 97 CB SER X 7 2.866 -4.457 -1.353 1.00 0.00 C ATOM 98 OG SER X 7 2.455 -3.576 -2.390 1.00 0.00 O ATOM 0 H SER X 7 2.702 -5.852 0.729 1.00 0.00 H new ATOM 0 HA SER X 7 2.937 -2.997 0.225 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.951 -4.557 -1.354 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.454 -5.452 -1.521 1.00 0.00 H new ATOM 0 HG SER X 7 1.857 -2.893 -2.021 1.00 0.00 H new ATOM 104 N CYS X 8 0.102 -4.321 0.680 1.00 0.00 N ATOM 105 CA CYS X 8 -1.340 -4.104 0.690 1.00 0.00 C ATOM 106 C CYS X 8 -1.701 -2.937 1.604 1.00 0.00 C ATOM 107 O CYS X 8 -2.496 -2.072 1.238 1.00 0.00 O ATOM 108 CB CYS X 8 -2.056 -5.369 1.169 1.00 0.00 C ATOM 109 SG CYS X 8 -3.603 -5.570 0.251 1.00 0.00 S ATOM 0 H CYS X 8 0.424 -5.067 1.296 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.659 -3.868 -0.325 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.417 -6.240 1.021 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.261 -5.302 2.237 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.211 -6.646 0.655 1.00 0.00 H new ATOM 115 N LEU X 9 -1.113 -2.920 2.797 1.00 0.00 N ATOM 116 CA LEU X 9 -1.382 -1.854 3.755 1.00 0.00 C ATOM 117 C LEU X 9 -0.782 -0.536 3.274 1.00 0.00 C ATOM 118 O LEU X 9 -1.212 0.540 3.692 1.00 0.00 O ATOM 119 CB LEU X 9 -0.799 -2.219 5.122 1.00 0.00 C ATOM 120 CG LEU X 9 0.721 -2.329 5.017 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.369 -1.104 5.666 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.190 -3.594 5.740 1.00 0.00 C ATOM 0 H LEU X 9 -0.452 -3.627 3.121 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.462 -1.735 3.844 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.069 -1.462 5.858 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.219 -3.163 5.468 1.00 0.00 H new ATOM 0 HG LEU X 9 1.009 -2.379 3.967 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.454 -1.183 5.591 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.035 -0.202 5.154 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.081 -1.053 6.716 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.275 -3.674 5.666 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.901 -3.542 6.790 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.729 -4.468 5.280 1.00 0.00 H new ATOM 134 N LEU X 10 0.208 -0.627 2.393 1.00 0.00 N ATOM 135 CA LEU X 10 0.854 0.569 1.860 1.00 0.00 C ATOM 136 C LEU X 10 0.032 1.149 0.715 1.00 0.00 C ATOM 137 O LEU X 10 0.247 2.287 0.297 1.00 0.00 O ATOM 138 CB LEU X 10 2.261 0.227 1.360 1.00 0.00 C ATOM 139 CG LEU X 10 3.148 -0.195 2.537 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.504 -0.665 2.007 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.362 0.989 3.491 1.00 0.00 C ATOM 0 H LEU X 10 0.579 -1.507 2.035 1.00 0.00 H new ATOM 0 HA LEU X 10 0.925 1.309 2.657 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.209 -0.577 0.626 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.697 1.090 0.857 1.00 0.00 H new ATOM 0 HG LEU X 10 2.658 -1.005 3.077 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.137 -0.966 2.842 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.359 -1.513 1.338 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.984 0.149 1.463 1.00 0.00 H new ATOM 0 HD21 LEU X 10 3.993 0.677 4.323 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.846 1.805 2.955 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.399 1.327 3.874 1.00 0.00 H new ATOM 153 N LEU X 11 -0.912 0.358 0.213 1.00 0.00 N ATOM 154 CA LEU X 11 -1.765 0.803 -0.883 1.00 0.00 C ATOM 155 C LEU X 11 -2.871 1.714 -0.362 1.00 0.00 C ATOM 156 O LEU X 11 -3.367 2.579 -1.083 1.00 0.00 O ATOM 157 CB LEU X 11 -2.384 -0.407 -1.586 1.00 0.00 C ATOM 158 CG LEU X 11 -2.956 0.025 -2.938 1.00 0.00 C ATOM 159 CD1 LEU X 11 -1.893 -0.153 -4.022 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.175 -0.836 -3.272 1.00 0.00 C ATOM 0 H LEU X 11 -1.104 -0.587 0.545 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.155 1.361 -1.593 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.631 -1.182 -1.729 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.171 -0.837 -0.967 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.252 1.073 -2.890 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.300 0.155 -4.985 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.024 0.460 -3.783 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.596 -1.201 -4.072 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.584 -0.530 -4.235 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -3.878 -1.884 -3.321 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.933 -0.709 -2.499 1.00 0.00 H new ATOM 172 N LEU X 12 -3.253 1.514 0.895 1.00 0.00 N ATOM 173 CA LEU X 12 -4.301 2.324 1.504 1.00 0.00 C ATOM 174 C LEU X 12 -3.824 3.761 1.689 1.00 0.00 C ATOM 175 O LEU X 12 -4.627 4.670 1.896 1.00 0.00 O ATOM 176 CB LEU X 12 -4.695 1.736 2.860 1.00 0.00 C ATOM 177 CG LEU X 12 -5.811 0.709 2.667 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.773 -0.308 3.810 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.165 1.423 2.667 1.00 0.00 C ATOM 0 H LEU X 12 -2.855 0.803 1.508 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.168 2.322 0.843 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.831 1.266 3.329 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.028 2.529 3.529 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.670 0.194 1.717 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.569 -1.040 3.672 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.809 -0.816 3.813 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.914 0.207 4.760 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.962 0.692 2.529 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.305 1.938 3.618 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.194 2.148 1.854 1.00 0.00 H new ATOM 191 N THR X 13 -2.512 3.958 1.612 1.00 0.00 N ATOM 192 CA THR X 13 -1.938 5.288 1.772 1.00 0.00 C ATOM 193 C THR X 13 -1.629 5.904 0.411 1.00 0.00 C ATOM 194 O THR X 13 -1.638 7.125 0.256 1.00 0.00 O ATOM 195 CB THR X 13 -0.653 5.207 2.601 1.00 0.00 C ATOM 196 OG1 THR X 13 0.469 5.184 1.731 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.671 3.934 3.449 1.00 0.00 C ATOM 0 H THR X 13 -1.830 3.219 1.441 1.00 0.00 H new ATOM 0 HA THR X 13 -2.664 5.917 2.288 1.00 0.00 H new ATOM 0 HB THR X 13 -0.587 6.076 3.256 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.481 4.339 1.234 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.244 3.877 4.039 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.533 3.954 4.116 1.00 0.00 H new ATOM 0 HG23 THR X 13 -0.737 3.063 2.797 1.00 0.00 H new HETATM 205 N DSN X 14 -1.360 5.049 -0.571 1.00 0.00 N HETATM 206 CA DSN X 14 -1.050 5.518 -1.917 1.00 0.00 C HETATM 207 C DSN X 14 0.447 5.425 -2.189 1.00 0.00 C HETATM 208 O DSN X 14 0.977 6.132 -3.046 1.00 0.00 O HETATM 209 CB DSN X 14 -1.809 4.682 -2.946 1.00 0.00 C HETATM 210 OG DSN X 14 -3.138 4.469 -2.490 1.00 0.00 O HETATM 0 HG DSN X 14 -3.209 3.575 -2.094 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -1.820 5.192 -3.909 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -1.307 3.727 -3.097 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.356 6.561 -1.996 1.00 0.00 H new ATOM 216 N GLU X 15 1.127 4.553 -1.450 1.00 0.00 N ATOM 217 CA GLU X 15 2.564 4.382 -1.621 1.00 0.00 C ATOM 218 C GLU X 15 2.867 3.506 -2.834 1.00 0.00 C ATOM 219 O GLU X 15 3.461 3.967 -3.810 1.00 0.00 O ATOM 220 CB GLU X 15 3.163 3.746 -0.365 1.00 0.00 C ATOM 221 CG GLU X 15 3.888 4.815 0.454 1.00 0.00 C ATOM 222 CD GLU X 15 5.196 5.199 -0.231 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.059 4.343 -0.337 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.315 6.342 -0.638 1.00 0.00 O ATOM 0 H GLU X 15 0.710 3.959 -0.733 1.00 0.00 H new ATOM 0 HA GLU X 15 3.010 5.363 -1.783 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.376 3.286 0.233 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.857 2.953 -0.642 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.253 5.694 0.563 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.090 4.441 1.458 1.00 0.00 H new ATOM 231 N ILE X 16 2.459 2.242 -2.768 1.00 0.00 N ATOM 232 CA ILE X 16 2.699 1.313 -3.868 1.00 0.00 C ATOM 233 C ILE X 16 1.544 1.342 -4.866 1.00 0.00 C ATOM 234 O ILE X 16 0.916 0.315 -5.128 1.00 0.00 O ATOM 235 CB ILE X 16 2.868 -0.108 -3.324 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.787 -0.083 -2.098 1.00 0.00 C ATOM 237 CG2 ILE X 16 3.481 -1.001 -4.404 1.00 0.00 C ATOM 238 CD1 ILE X 16 5.063 0.699 -2.420 1.00 0.00 C ATOM 0 H ILE X 16 1.965 1.840 -1.972 1.00 0.00 H new ATOM 0 HA ILE X 16 3.611 1.620 -4.380 1.00 0.00 H new ATOM 0 HB ILE X 16 1.893 -0.503 -3.038 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.271 0.377 -1.255 1.00 0.00 H new ATOM 0 HG13 ILE X 16 4.039 -1.101 -1.801 1.00 0.00 H new ATOM 0 HG21 ILE X 16 3.601 -2.012 -4.015 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.825 -1.022 -5.274 1.00 0.00 H new ATOM 0 HG23 ILE X 16 4.455 -0.606 -4.693 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.712 0.713 -1.544 1.00 0.00 H new ATOM 0 HD12 ILE X 16 5.583 0.221 -3.250 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.804 1.721 -2.696 1.00 0.00 H new ATOM 250 N ASP X 17 1.275 2.520 -5.421 1.00 0.00 N ATOM 251 CA ASP X 17 0.197 2.675 -6.394 1.00 0.00 C ATOM 252 C ASP X 17 0.764 2.957 -7.781 1.00 0.00 C ATOM 253 O ASP X 17 0.048 2.899 -8.781 1.00 0.00 O ATOM 254 CB ASP X 17 -0.720 3.824 -5.976 1.00 0.00 C ATOM 255 CG ASP X 17 -1.273 4.529 -7.210 1.00 0.00 C ATOM 256 OD1 ASP X 17 -1.956 3.880 -7.983 1.00 0.00 O ATOM 257 OD2 ASP X 17 -1.008 5.710 -7.361 1.00 0.00 O ATOM 0 H ASP X 17 1.786 3.378 -5.215 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.373 1.747 -6.428 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -1.540 3.442 -5.368 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -0.169 4.533 -5.359 1.00 0.00 H new ATOM 262 N LEU X 18 2.056 3.267 -7.830 1.00 0.00 N ATOM 263 CA LEU X 18 2.718 3.564 -9.096 1.00 0.00 C ATOM 264 C LEU X 18 3.572 2.382 -9.566 1.00 0.00 C ATOM 265 O LEU X 18 3.597 2.069 -10.755 1.00 0.00 O ATOM 266 CB LEU X 18 3.607 4.812 -8.970 1.00 0.00 C ATOM 267 CG LEU X 18 3.200 5.658 -7.754 1.00 0.00 C ATOM 268 CD1 LEU X 18 4.210 6.789 -7.571 1.00 0.00 C ATOM 269 CD2 LEU X 18 1.809 6.254 -7.985 1.00 0.00 C ATOM 0 H LEU X 18 2.663 3.319 -7.012 1.00 0.00 H new ATOM 0 HA LEU X 18 1.937 3.751 -9.833 1.00 0.00 H new ATOM 0 HB2 LEU X 18 4.650 4.511 -8.875 1.00 0.00 H new ATOM 0 HB3 LEU X 18 3.529 5.411 -9.877 1.00 0.00 H new ATOM 0 HG LEU X 18 3.181 5.031 -6.863 1.00 0.00 H new ATOM 0 HD11 LEU X 18 3.927 7.394 -6.709 1.00 0.00 H new ATOM 0 HD12 LEU X 18 5.202 6.368 -7.409 1.00 0.00 H new ATOM 0 HD13 LEU X 18 4.223 7.414 -8.464 1.00 0.00 H new ATOM 0 HD21 LEU X 18 1.522 6.854 -7.121 1.00 0.00 H new ATOM 0 HD22 LEU X 18 1.826 6.884 -8.875 1.00 0.00 H new ATOM 0 HD23 LEU X 18 1.087 5.449 -8.124 1.00 0.00 H new ATOM 281 N PRO X 19 4.273 1.730 -8.669 1.00 0.00 N ATOM 282 CA PRO X 19 5.141 0.576 -9.025 1.00 0.00 C ATOM 283 C PRO X 19 4.351 -0.715 -9.226 1.00 0.00 C ATOM 284 O PRO X 19 4.925 -1.804 -9.252 1.00 0.00 O ATOM 285 CB PRO X 19 6.106 0.444 -7.843 1.00 0.00 C ATOM 286 CG PRO X 19 5.564 1.287 -6.726 1.00 0.00 C ATOM 287 CD PRO X 19 4.315 2.017 -7.231 1.00 0.00 C ATOM 0 HA PRO X 19 5.649 0.744 -9.974 1.00 0.00 H new ATOM 0 HB2 PRO X 19 6.192 -0.597 -7.532 1.00 0.00 H new ATOM 0 HB3 PRO X 19 7.105 0.776 -8.124 1.00 0.00 H new ATOM 0 HG2 PRO X 19 5.317 0.664 -5.866 1.00 0.00 H new ATOM 0 HG3 PRO X 19 6.314 2.005 -6.394 1.00 0.00 H new ATOM 0 HD2 PRO X 19 3.416 1.658 -6.729 1.00 0.00 H new ATOM 0 HD3 PRO X 19 4.379 3.089 -7.043 1.00 0.00 H new ATOM 295 N VAL X 20 3.037 -0.590 -9.378 1.00 0.00 N ATOM 296 CA VAL X 20 2.191 -1.760 -9.586 1.00 0.00 C ATOM 297 C VAL X 20 1.906 -1.947 -11.073 1.00 0.00 C ATOM 298 O VAL X 20 0.879 -2.508 -11.458 1.00 0.00 O ATOM 299 CB VAL X 20 0.878 -1.604 -8.814 1.00 0.00 C ATOM 300 CG1 VAL X 20 1.079 -2.057 -7.368 1.00 0.00 C ATOM 301 CG2 VAL X 20 0.450 -0.135 -8.830 1.00 0.00 C ATOM 0 H VAL X 20 2.538 0.300 -9.361 1.00 0.00 H new ATOM 0 HA VAL X 20 2.715 -2.641 -9.216 1.00 0.00 H new ATOM 0 HB VAL X 20 0.107 -2.215 -9.283 1.00 0.00 H new ATOM 0 HG11 VAL X 20 0.144 -1.946 -6.819 1.00 0.00 H new ATOM 0 HG12 VAL X 20 1.386 -3.103 -7.354 1.00 0.00 H new ATOM 0 HG13 VAL X 20 1.850 -1.446 -6.899 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -0.485 -0.022 -8.281 1.00 0.00 H new ATOM 0 HG22 VAL X 20 1.222 0.474 -8.361 1.00 0.00 H new ATOM 0 HG23 VAL X 20 0.307 0.191 -9.860 1.00 0.00 H new ATOM 311 N LYS X 21 2.827 -1.473 -11.905 1.00 0.00 N ATOM 312 CA LYS X 21 2.676 -1.591 -13.352 1.00 0.00 C ATOM 313 C LYS X 21 3.975 -2.072 -13.989 1.00 0.00 C ATOM 314 O LYS X 21 3.959 -2.802 -14.979 1.00 0.00 O ATOM 315 CB LYS X 21 2.285 -0.236 -13.947 1.00 0.00 C ATOM 316 CG LYS X 21 1.684 -0.444 -15.339 1.00 0.00 C ATOM 317 CD LYS X 21 1.283 0.910 -15.929 1.00 0.00 C ATOM 318 CE LYS X 21 1.937 1.084 -17.301 1.00 0.00 C ATOM 319 NZ LYS X 21 1.438 0.026 -18.226 1.00 0.00 N ATOM 0 H LYS X 21 3.682 -1.005 -11.605 1.00 0.00 H new ATOM 0 HA LYS X 21 1.892 -2.320 -13.559 1.00 0.00 H new ATOM 0 HB2 LYS X 21 1.565 0.263 -13.299 1.00 0.00 H new ATOM 0 HB3 LYS X 21 3.160 0.412 -14.010 1.00 0.00 H new ATOM 0 HG2 LYS X 21 2.407 -0.936 -15.989 1.00 0.00 H new ATOM 0 HG3 LYS X 21 0.814 -1.098 -15.277 1.00 0.00 H new ATOM 0 HD2 LYS X 21 0.199 0.971 -16.021 1.00 0.00 H new ATOM 0 HD3 LYS X 21 1.592 1.715 -15.262 1.00 0.00 H new ATOM 0 HE2 LYS X 21 1.708 2.071 -17.703 1.00 0.00 H new ATOM 0 HE3 LYS X 21 3.021 1.021 -17.210 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 1.503 0.364 -19.207 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 2.016 -0.832 -18.116 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 0.447 -0.193 -18.000 1.00 0.00 H new ATOM 333 N ARG X 22 5.100 -1.659 -13.412 1.00 0.00 N ATOM 334 CA ARG X 22 6.402 -2.056 -13.932 1.00 0.00 C ATOM 335 C ARG X 22 6.955 -3.239 -13.145 1.00 0.00 C ATOM 336 O ARG X 22 6.204 -3.975 -12.503 1.00 0.00 O ATOM 337 CB ARG X 22 7.381 -0.882 -13.843 1.00 0.00 C ATOM 338 CG ARG X 22 6.690 0.396 -14.321 1.00 0.00 C ATOM 339 CD ARG X 22 7.745 1.420 -14.740 1.00 0.00 C ATOM 340 NE ARG X 22 8.696 1.639 -13.656 1.00 0.00 N ATOM 341 CZ ARG X 22 9.857 2.248 -13.872 1.00 0.00 C ATOM 342 NH1 ARG X 22 10.691 2.431 -12.884 1.00 0.00 N ATOM 343 NH2 ARG X 22 10.163 2.664 -15.070 1.00 0.00 N ATOM 0 H ARG X 22 5.136 -1.055 -12.591 1.00 0.00 H new ATOM 0 HA ARG X 22 6.281 -2.351 -14.974 1.00 0.00 H new ATOM 0 HB2 ARG X 22 7.726 -0.759 -12.816 1.00 0.00 H new ATOM 0 HB3 ARG X 22 8.262 -1.082 -14.453 1.00 0.00 H new ATOM 0 HG2 ARG X 22 6.030 0.174 -15.160 1.00 0.00 H new ATOM 0 HG3 ARG X 22 6.067 0.805 -13.525 1.00 0.00 H new ATOM 0 HD2 ARG X 22 8.270 1.069 -15.628 1.00 0.00 H new ATOM 0 HD3 ARG X 22 7.263 2.361 -15.006 1.00 0.00 H new ATOM 0 HE ARG X 22 8.466 1.319 -12.715 1.00 0.00 H new ATOM 0 HH11 ARG X 22 10.451 2.106 -11.947 1.00 0.00 H new ATOM 0 HH12 ARG X 22 11.582 2.898 -13.049 1.00 0.00 H new ATOM 0 HH21 ARG X 22 9.511 2.522 -15.841 1.00 0.00 H new ATOM 0 HH22 ARG X 22 11.054 3.131 -15.235 1.00 0.00 H new ATOM 357 N ARG X 23 8.271 -3.418 -13.200 1.00 0.00 N ATOM 358 CA ARG X 23 8.911 -4.517 -12.487 1.00 0.00 C ATOM 359 C ARG X 23 8.184 -5.829 -12.762 1.00 0.00 C ATOM 360 O ARG X 23 7.699 -6.060 -13.869 1.00 0.00 O ATOM 361 CB ARG X 23 8.911 -4.236 -10.983 1.00 0.00 C ATOM 362 CG ARG X 23 9.493 -2.845 -10.722 1.00 0.00 C ATOM 363 CD ARG X 23 9.856 -2.713 -9.242 1.00 0.00 C ATOM 364 NE ARG X 23 10.130 -1.320 -8.912 1.00 0.00 N ATOM 365 CZ ARG X 23 10.379 -0.947 -7.661 1.00 0.00 C ATOM 366 NH1 ARG X 23 10.622 0.307 -7.390 1.00 0.00 N ATOM 367 NH2 ARG X 23 10.380 -1.833 -6.704 1.00 0.00 N ATOM 0 H ARG X 23 8.910 -2.822 -13.726 1.00 0.00 H new ATOM 0 HA ARG X 23 9.939 -4.604 -12.839 1.00 0.00 H new ATOM 0 HB2 ARG X 23 7.896 -4.296 -10.591 1.00 0.00 H new ATOM 0 HB3 ARG X 23 9.499 -4.991 -10.461 1.00 0.00 H new ATOM 0 HG2 ARG X 23 10.377 -2.687 -11.340 1.00 0.00 H new ATOM 0 HG3 ARG X 23 8.769 -2.078 -11.000 1.00 0.00 H new ATOM 0 HD2 ARG X 23 9.039 -3.086 -8.625 1.00 0.00 H new ATOM 0 HD3 ARG X 23 10.729 -3.326 -9.018 1.00 0.00 H new ATOM 0 HE ARG X 23 10.131 -0.620 -9.654 1.00 0.00 H new ATOM 0 HH11 ARG X 23 10.621 1.000 -8.138 1.00 0.00 H new ATOM 0 HH12 ARG X 23 10.813 0.594 -6.430 1.00 0.00 H new ATOM 0 HH21 ARG X 23 10.190 -2.812 -6.916 1.00 0.00 H new ATOM 0 HH22 ARG X 23 10.571 -1.546 -5.744 1.00 0.00 H new ATOM 381 N ALA X 24 8.111 -6.683 -11.747 1.00 0.00 N ATOM 382 CA ALA X 24 7.439 -7.970 -11.892 1.00 0.00 C ATOM 383 C ALA X 24 7.999 -8.736 -13.087 1.00 0.00 C ATOM 384 O ALA X 24 7.791 -9.942 -13.215 1.00 0.00 O ATOM 385 CB ALA X 24 5.937 -7.754 -12.079 1.00 0.00 C ATOM 0 H ALA X 24 8.505 -6.510 -10.822 1.00 0.00 H new ATOM 0 HA ALA X 24 7.613 -8.554 -10.988 1.00 0.00 H new ATOM 0 HB1 ALA X 24 5.441 -8.719 -12.187 1.00 0.00 H new ATOM 0 HB2 ALA X 24 5.533 -7.234 -11.210 1.00 0.00 H new ATOM 0 HB3 ALA X 24 5.764 -7.155 -12.973 1.00 0.00 H new TER 391 ALA X 24