USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : X 7 SER OG : rot 120:sc= 0.0466 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -6:sc= 0.999 USER MOD Single : X 14 DSN OG : rot 180:sc= 0 USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 5.769 -10.292 -4.346 1.00 0.00 N ATOM 2 CA MET X 1 5.553 -10.416 -2.910 1.00 0.00 C ATOM 3 C MET X 1 4.365 -9.566 -2.471 1.00 0.00 C ATOM 4 O MET X 1 4.487 -8.353 -2.300 1.00 0.00 O ATOM 5 CB MET X 1 6.807 -9.974 -2.152 1.00 0.00 C ATOM 6 CG MET X 1 6.840 -10.650 -0.780 1.00 0.00 C ATOM 7 SD MET X 1 8.164 -9.924 0.218 1.00 0.00 S ATOM 8 CE MET X 1 7.367 -10.122 1.830 1.00 0.00 C ATOM 0 H1 MET X 1 6.582 -10.877 -4.627 1.00 0.00 H new ATOM 0 H2 MET X 1 4.920 -10.612 -4.854 1.00 0.00 H new ATOM 0 H3 MET X 1 5.960 -9.298 -4.584 1.00 0.00 H new ATOM 0 HA MET X 1 5.341 -11.461 -2.683 1.00 0.00 H new ATOM 0 HB2 MET X 1 7.699 -10.237 -2.720 1.00 0.00 H new ATOM 0 HB3 MET X 1 6.811 -8.890 -2.035 1.00 0.00 H new ATOM 0 HG2 MET X 1 5.881 -10.525 -0.278 1.00 0.00 H new ATOM 0 HG3 MET X 1 7.002 -11.722 -0.894 1.00 0.00 H new ATOM 0 HE1 MET X 1 8.021 -9.732 2.610 1.00 0.00 H new ATOM 0 HE2 MET X 1 6.425 -9.574 1.840 1.00 0.00 H new ATOM 0 HE3 MET X 1 7.174 -11.179 2.013 1.00 0.00 H new ATOM 18 N ALA X 2 3.217 -10.211 -2.290 1.00 0.00 N ATOM 19 CA ALA X 2 2.013 -9.502 -1.871 1.00 0.00 C ATOM 20 C ALA X 2 1.033 -10.459 -1.199 1.00 0.00 C ATOM 21 O ALA X 2 0.009 -10.825 -1.774 1.00 0.00 O ATOM 22 CB ALA X 2 1.343 -8.854 -3.077 1.00 0.00 C ATOM 0 H ALA X 2 3.095 -11.215 -2.425 1.00 0.00 H new ATOM 0 HA ALA X 2 2.300 -8.731 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA X 2 0.445 -8.327 -2.755 1.00 0.00 H new ATOM 0 HB2 ALA X 2 2.032 -8.148 -3.540 1.00 0.00 H new ATOM 0 HB3 ALA X 2 1.072 -9.624 -3.800 1.00 0.00 H new ATOM 28 N PRO X 3 1.337 -10.865 0.002 1.00 0.00 N ATOM 29 CA PRO X 3 0.485 -11.798 0.784 1.00 0.00 C ATOM 30 C PRO X 3 -0.642 -11.072 1.514 1.00 0.00 C ATOM 31 O PRO X 3 -1.019 -11.439 2.627 1.00 0.00 O ATOM 32 CB PRO X 3 1.475 -12.420 1.768 1.00 0.00 C ATOM 33 CG PRO X 3 2.523 -11.375 1.990 1.00 0.00 C ATOM 34 CD PRO X 3 2.538 -10.473 0.750 1.00 0.00 C ATOM 0 HA PRO X 3 -0.023 -12.531 0.157 1.00 0.00 H new ATOM 0 HB2 PRO X 3 0.983 -12.689 2.703 1.00 0.00 H new ATOM 0 HB3 PRO X 3 1.910 -13.333 1.363 1.00 0.00 H new ATOM 0 HG2 PRO X 3 2.302 -10.794 2.885 1.00 0.00 H new ATOM 0 HG3 PRO X 3 3.499 -11.836 2.142 1.00 0.00 H new ATOM 0 HD2 PRO X 3 2.509 -9.419 1.025 1.00 0.00 H new ATOM 0 HD3 PRO X 3 3.442 -10.624 0.159 1.00 0.00 H new ATOM 42 N ARG X 4 -1.177 -10.042 0.872 1.00 0.00 N ATOM 43 CA ARG X 4 -2.262 -9.266 1.460 1.00 0.00 C ATOM 44 C ARG X 4 -1.808 -8.605 2.758 1.00 0.00 C ATOM 45 O ARG X 4 -2.537 -8.596 3.749 1.00 0.00 O ATOM 46 CB ARG X 4 -3.462 -10.174 1.741 1.00 0.00 C ATOM 47 CG ARG X 4 -4.730 -9.327 1.851 1.00 0.00 C ATOM 48 CD ARG X 4 -5.719 -10.008 2.798 1.00 0.00 C ATOM 49 NE ARG X 4 -5.295 -9.833 4.183 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.018 -10.314 5.189 1.00 0.00 C ATOM 51 NH1 ARG X 4 -5.617 -10.144 6.420 1.00 0.00 N ATOM 52 NH2 ARG X 4 -7.128 -10.956 4.947 1.00 0.00 N ATOM 0 H ARG X 4 -0.880 -9.725 -0.051 1.00 0.00 H new ATOM 0 HA ARG X 4 -2.551 -8.489 0.752 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -3.571 -10.908 0.942 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.302 -10.730 2.665 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.484 -8.331 2.220 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -5.181 -9.200 0.867 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -6.715 -9.587 2.659 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.786 -11.070 2.562 1.00 0.00 H new ATOM 0 HE ARG X 4 -4.429 -9.333 4.383 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -4.749 -9.642 6.609 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -6.171 -10.513 7.193 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -7.441 -11.089 3.985 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -7.683 -11.325 5.719 1.00 0.00 H new ATOM 66 N GLY X 5 -0.599 -8.052 2.742 1.00 0.00 N ATOM 67 CA GLY X 5 -0.058 -7.391 3.924 1.00 0.00 C ATOM 68 C GLY X 5 0.896 -6.268 3.532 1.00 0.00 C ATOM 69 O GLY X 5 0.496 -5.109 3.424 1.00 0.00 O ATOM 0 H GLY X 5 0.020 -8.048 1.931 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.873 -6.988 4.525 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.466 -8.118 4.544 1.00 0.00 H new ATOM 73 N PHE X 6 2.160 -6.620 3.320 1.00 0.00 N ATOM 74 CA PHE X 6 3.165 -5.633 2.940 1.00 0.00 C ATOM 75 C PHE X 6 2.636 -4.732 1.829 1.00 0.00 C ATOM 76 O PHE X 6 2.559 -3.515 1.987 1.00 0.00 O ATOM 77 CB PHE X 6 4.436 -6.338 2.466 1.00 0.00 C ATOM 78 CG PHE X 6 5.601 -5.908 3.327 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.432 -4.863 2.907 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.849 -6.556 4.543 1.00 0.00 C ATOM 81 CE1 PHE X 6 7.511 -4.464 3.705 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.929 -6.157 5.340 1.00 0.00 C ATOM 83 CZ PHE X 6 7.760 -5.111 4.921 1.00 0.00 C ATOM 0 H PHE X 6 2.511 -7.574 3.404 1.00 0.00 H new ATOM 0 HA PHE X 6 3.394 -5.020 3.812 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.308 -7.419 2.522 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.632 -6.094 1.422 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.241 -4.365 1.968 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.208 -7.363 4.866 1.00 0.00 H new ATOM 0 HE1 PHE X 6 8.152 -3.657 3.382 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.121 -6.656 6.278 1.00 0.00 H new ATOM 0 HZ PHE X 6 8.593 -4.803 5.536 1.00 0.00 H new ATOM 93 N SER X 7 2.274 -5.340 0.704 1.00 0.00 N ATOM 94 CA SER X 7 1.753 -4.582 -0.428 1.00 0.00 C ATOM 95 C SER X 7 0.294 -4.205 -0.195 1.00 0.00 C ATOM 96 O SER X 7 -0.395 -3.758 -1.112 1.00 0.00 O ATOM 97 CB SER X 7 1.869 -5.411 -1.707 1.00 0.00 C ATOM 98 OG SER X 7 3.206 -5.350 -2.186 1.00 0.00 O ATOM 0 H SER X 7 2.331 -6.347 0.552 1.00 0.00 H new ATOM 0 HA SER X 7 2.340 -3.669 -0.531 1.00 0.00 H new ATOM 0 HB2 SER X 7 1.588 -6.446 -1.510 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.182 -5.032 -2.463 1.00 0.00 H new ATOM 0 HG SER X 7 3.584 -6.254 -2.216 1.00 0.00 H new ATOM 104 N CYS X 8 -0.170 -4.389 1.037 1.00 0.00 N ATOM 105 CA CYS X 8 -1.550 -4.065 1.380 1.00 0.00 C ATOM 106 C CYS X 8 -1.618 -2.746 2.143 1.00 0.00 C ATOM 107 O CYS X 8 -2.496 -1.919 1.894 1.00 0.00 O ATOM 108 CB CYS X 8 -2.151 -5.183 2.236 1.00 0.00 C ATOM 109 SG CYS X 8 -3.955 -5.132 2.111 1.00 0.00 S ATOM 0 H CYS X 8 0.385 -4.758 1.809 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.120 -3.967 0.456 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.780 -6.152 1.902 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.844 -5.065 3.275 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.467 -6.082 2.836 1.00 0.00 H new ATOM 115 N LEU X 9 -0.688 -2.555 3.073 1.00 0.00 N ATOM 116 CA LEU X 9 -0.656 -1.331 3.865 1.00 0.00 C ATOM 117 C LEU X 9 -0.166 -0.159 3.021 1.00 0.00 C ATOM 118 O LEU X 9 -0.423 1.001 3.344 1.00 0.00 O ATOM 119 CB LEU X 9 0.264 -1.514 5.075 1.00 0.00 C ATOM 120 CG LEU X 9 1.693 -1.773 4.598 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.561 -0.548 4.894 1.00 0.00 C ATOM 122 CD2 LEU X 9 2.260 -2.989 5.333 1.00 0.00 C ATOM 0 H LEU X 9 0.048 -3.226 3.296 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.668 -1.117 4.209 1.00 0.00 H new ATOM 0 HB2 LEU X 9 0.235 -0.624 5.704 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.083 -2.348 5.686 1.00 0.00 H new ATOM 0 HG LEU X 9 1.690 -1.964 3.525 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.580 -0.733 4.554 1.00 0.00 H new ATOM 0 HD12 LEU X 9 2.156 0.319 4.372 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.566 -0.356 5.967 1.00 0.00 H new ATOM 0 HD21 LEU X 9 3.279 -3.176 4.995 1.00 0.00 H new ATOM 0 HD22 LEU X 9 2.263 -2.797 6.406 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.642 -3.862 5.123 1.00 0.00 H new ATOM 134 N LEU X 10 0.537 -0.468 1.936 1.00 0.00 N ATOM 135 CA LEU X 10 1.054 0.572 1.051 1.00 0.00 C ATOM 136 C LEU X 10 -0.069 1.148 0.195 1.00 0.00 C ATOM 137 O LEU X 10 -0.162 2.361 0.011 1.00 0.00 O ATOM 138 CB LEU X 10 2.143 -0.006 0.142 1.00 0.00 C ATOM 139 CG LEU X 10 3.323 -0.497 0.989 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.350 -1.177 0.083 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.987 0.686 1.705 1.00 0.00 C ATOM 0 H LEU X 10 0.761 -1.421 1.649 1.00 0.00 H new ATOM 0 HA LEU X 10 1.478 1.367 1.664 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.739 -0.830 -0.446 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.481 0.753 -0.563 1.00 0.00 H new ATOM 0 HG LEU X 10 2.956 -1.205 1.732 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.190 -1.527 0.683 1.00 0.00 H new ATOM 0 HD12 LEU X 10 3.886 -2.025 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.707 -0.465 -0.661 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.824 0.326 2.304 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.350 1.401 0.967 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.260 1.173 2.354 1.00 0.00 H new ATOM 153 N LEU X 11 -0.919 0.270 -0.326 1.00 0.00 N ATOM 154 CA LEU X 11 -2.034 0.703 -1.162 1.00 0.00 C ATOM 155 C LEU X 11 -3.086 1.420 -0.322 1.00 0.00 C ATOM 156 O LEU X 11 -3.750 2.341 -0.796 1.00 0.00 O ATOM 157 CB LEU X 11 -2.666 -0.505 -1.855 1.00 0.00 C ATOM 158 CG LEU X 11 -3.662 -0.025 -2.912 1.00 0.00 C ATOM 159 CD1 LEU X 11 -3.106 -0.315 -4.308 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.991 -0.761 -2.731 1.00 0.00 C ATOM 0 H LEU X 11 -0.859 -0.739 -0.186 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.654 1.394 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.893 -1.116 -2.320 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.172 -1.134 -1.123 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.821 1.048 -2.800 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -3.816 0.027 -5.061 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.159 0.208 -4.438 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.947 -1.387 -4.421 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.701 -0.420 -3.484 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.831 -1.833 -2.843 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.389 -0.555 -1.737 1.00 0.00 H new ATOM 172 N LEU X 12 -3.233 0.990 0.927 1.00 0.00 N ATOM 173 CA LEU X 12 -4.207 1.598 1.824 1.00 0.00 C ATOM 174 C LEU X 12 -3.765 3.002 2.225 1.00 0.00 C ATOM 175 O LEU X 12 -4.359 3.623 3.106 1.00 0.00 O ATOM 176 CB LEU X 12 -4.374 0.736 3.077 1.00 0.00 C ATOM 177 CG LEU X 12 -5.468 -0.306 2.838 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.228 -1.516 3.742 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.833 0.308 3.160 1.00 0.00 C ATOM 0 H LEU X 12 -2.694 0.228 1.338 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.161 1.666 1.300 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.433 0.242 3.319 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.634 1.363 3.930 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.447 -0.623 1.795 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.008 -2.258 3.571 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.255 -1.953 3.515 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.249 -1.201 4.785 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.614 -0.433 2.990 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.853 0.624 4.203 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.005 1.171 2.516 1.00 0.00 H new ATOM 191 N THR X 13 -2.718 3.495 1.572 1.00 0.00 N ATOM 192 CA THR X 13 -2.203 4.828 1.868 1.00 0.00 C ATOM 193 C THR X 13 -1.790 5.539 0.584 1.00 0.00 C ATOM 194 O THR X 13 -1.550 6.747 0.582 1.00 0.00 O ATOM 195 CB THR X 13 -1.000 4.726 2.807 1.00 0.00 C ATOM 196 OG1 THR X 13 -0.005 3.902 2.213 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.439 4.117 4.140 1.00 0.00 C ATOM 0 H THR X 13 -2.212 2.997 0.840 1.00 0.00 H new ATOM 0 HA THR X 13 -2.992 5.404 2.351 1.00 0.00 H new ATOM 0 HB THR X 13 -0.592 5.721 2.982 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.353 3.516 1.382 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.580 4.045 4.808 1.00 0.00 H new ATOM 0 HG22 THR X 13 -2.201 4.749 4.596 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.849 3.122 3.968 1.00 0.00 H new HETATM 205 N DSN X 14 -1.710 4.783 -0.506 1.00 0.00 N HETATM 206 CA DSN X 14 -1.325 5.352 -1.793 1.00 0.00 C HETATM 207 C DSN X 14 0.191 5.493 -1.884 1.00 0.00 C HETATM 208 O DSN X 14 0.706 6.574 -2.169 1.00 0.00 O HETATM 209 CB DSN X 14 -1.825 4.459 -2.928 1.00 0.00 C HETATM 210 OG DSN X 14 -2.779 5.174 -3.702 1.00 0.00 O HETATM 0 HG DSN X 14 -3.101 4.605 -4.432 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -0.990 4.147 -3.556 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.274 3.553 -2.522 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.776 6.340 -1.882 1.00 0.00 H new ATOM 216 N GLU X 15 0.895 4.390 -1.650 1.00 0.00 N ATOM 217 CA GLU X 15 2.352 4.390 -1.716 1.00 0.00 C ATOM 218 C GLU X 15 2.808 3.548 -2.898 1.00 0.00 C ATOM 219 O GLU X 15 3.687 3.949 -3.661 1.00 0.00 O ATOM 220 CB GLU X 15 2.936 3.821 -0.421 1.00 0.00 C ATOM 221 CG GLU X 15 3.051 4.935 0.621 1.00 0.00 C ATOM 222 CD GLU X 15 4.403 5.629 0.495 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.369 5.101 1.020 1.00 0.00 O ATOM 224 OE2 GLU X 15 4.453 6.679 -0.125 1.00 0.00 O ATOM 0 H GLU X 15 0.482 3.488 -1.414 1.00 0.00 H new ATOM 0 HA GLU X 15 2.703 5.414 -1.843 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.300 3.020 -0.044 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.917 3.385 -0.613 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.247 5.658 0.482 1.00 0.00 H new ATOM 0 HG3 GLU X 15 2.938 4.520 1.623 1.00 0.00 H new ATOM 231 N ILE X 16 2.193 2.382 -3.043 1.00 0.00 N ATOM 232 CA ILE X 16 2.518 1.484 -4.129 1.00 0.00 C ATOM 233 C ILE X 16 1.825 1.937 -5.411 1.00 0.00 C ATOM 234 O ILE X 16 1.360 1.119 -6.205 1.00 0.00 O ATOM 235 CB ILE X 16 2.063 0.080 -3.756 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.399 -0.880 -4.886 1.00 0.00 C ATOM 237 CG2 ILE X 16 0.556 0.091 -3.529 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.087 -2.116 -4.311 1.00 0.00 C ATOM 0 H ILE X 16 1.464 2.040 -2.417 1.00 0.00 H new ATOM 0 HA ILE X 16 3.594 1.489 -4.301 1.00 0.00 H new ATOM 0 HB ILE X 16 2.571 -0.243 -2.847 1.00 0.00 H new ATOM 0 HG12 ILE X 16 1.491 -1.168 -5.415 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.050 -0.392 -5.612 1.00 0.00 H new ATOM 0 HG21 ILE X 16 0.221 -0.911 -3.261 1.00 0.00 H new ATOM 0 HG22 ILE X 16 0.315 0.782 -2.721 1.00 0.00 H new ATOM 0 HG23 ILE X 16 0.053 0.410 -4.442 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.329 -2.806 -5.119 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.003 -1.818 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.420 -2.607 -3.602 1.00 0.00 H new ATOM 250 N ASP X 17 1.754 3.252 -5.599 1.00 0.00 N ATOM 251 CA ASP X 17 1.111 3.813 -6.781 1.00 0.00 C ATOM 252 C ASP X 17 2.149 4.151 -7.849 1.00 0.00 C ATOM 253 O ASP X 17 1.970 5.086 -8.629 1.00 0.00 O ATOM 254 CB ASP X 17 0.339 5.077 -6.400 1.00 0.00 C ATOM 255 CG ASP X 17 -1.035 5.068 -7.062 1.00 0.00 C ATOM 256 OD1 ASP X 17 -1.312 5.981 -7.821 1.00 0.00 O ATOM 257 OD2 ASP X 17 -1.791 4.148 -6.798 1.00 0.00 O ATOM 0 H ASP X 17 2.131 3.944 -4.952 1.00 0.00 H new ATOM 0 HA ASP X 17 0.422 3.071 -7.184 1.00 0.00 H new ATOM 0 HB2 ASP X 17 0.230 5.134 -5.317 1.00 0.00 H new ATOM 0 HB3 ASP X 17 0.896 5.961 -6.711 1.00 0.00 H new ATOM 262 N LEU X 18 3.234 3.385 -7.877 1.00 0.00 N ATOM 263 CA LEU X 18 4.293 3.616 -8.852 1.00 0.00 C ATOM 264 C LEU X 18 4.113 2.737 -10.093 1.00 0.00 C ATOM 265 O LEU X 18 4.291 3.208 -11.217 1.00 0.00 O ATOM 266 CB LEU X 18 5.670 3.357 -8.227 1.00 0.00 C ATOM 267 CG LEU X 18 5.560 3.353 -6.699 1.00 0.00 C ATOM 268 CD1 LEU X 18 6.943 3.125 -6.091 1.00 0.00 C ATOM 269 CD2 LEU X 18 5.010 4.700 -6.224 1.00 0.00 C ATOM 0 H LEU X 18 3.403 2.605 -7.242 1.00 0.00 H new ATOM 0 HA LEU X 18 4.231 4.660 -9.160 1.00 0.00 H new ATOM 0 HB2 LEU X 18 6.062 2.401 -8.574 1.00 0.00 H new ATOM 0 HB3 LEU X 18 6.374 4.125 -8.547 1.00 0.00 H new ATOM 0 HG LEU X 18 4.888 2.555 -6.384 1.00 0.00 H new ATOM 0 HD11 LEU X 18 6.866 3.122 -5.004 1.00 0.00 H new ATOM 0 HD12 LEU X 18 7.336 2.166 -6.430 1.00 0.00 H new ATOM 0 HD13 LEU X 18 7.615 3.924 -6.405 1.00 0.00 H new ATOM 0 HD21 LEU X 18 4.931 4.698 -5.137 1.00 0.00 H new ATOM 0 HD22 LEU X 18 5.682 5.499 -6.538 1.00 0.00 H new ATOM 0 HD23 LEU X 18 4.024 4.864 -6.659 1.00 0.00 H new ATOM 281 N PRO X 19 3.769 1.481 -9.926 1.00 0.00 N ATOM 282 CA PRO X 19 3.573 0.552 -11.069 1.00 0.00 C ATOM 283 C PRO X 19 2.168 0.651 -11.659 1.00 0.00 C ATOM 284 O PRO X 19 1.960 0.379 -12.841 1.00 0.00 O ATOM 285 CB PRO X 19 3.811 -0.822 -10.448 1.00 0.00 C ATOM 286 CG PRO X 19 3.416 -0.685 -9.011 1.00 0.00 C ATOM 287 CD PRO X 19 3.527 0.801 -8.641 1.00 0.00 C ATOM 0 HA PRO X 19 4.240 0.774 -11.902 1.00 0.00 H new ATOM 0 HB2 PRO X 19 3.216 -1.587 -10.947 1.00 0.00 H new ATOM 0 HB3 PRO X 19 4.856 -1.119 -10.541 1.00 0.00 H new ATOM 0 HG2 PRO X 19 2.398 -1.043 -8.857 1.00 0.00 H new ATOM 0 HG3 PRO X 19 4.065 -1.288 -8.376 1.00 0.00 H new ATOM 0 HD2 PRO X 19 2.615 1.162 -8.166 1.00 0.00 H new ATOM 0 HD3 PRO X 19 4.342 0.976 -7.939 1.00 0.00 H new ATOM 295 N VAL X 20 1.208 1.041 -10.826 1.00 0.00 N ATOM 296 CA VAL X 20 -0.173 1.172 -11.276 1.00 0.00 C ATOM 297 C VAL X 20 -0.517 2.637 -11.529 1.00 0.00 C ATOM 298 O VAL X 20 -1.532 3.139 -11.045 1.00 0.00 O ATOM 299 CB VAL X 20 -1.121 0.597 -10.223 1.00 0.00 C ATOM 300 CG1 VAL X 20 -2.542 0.543 -10.788 1.00 0.00 C ATOM 301 CG2 VAL X 20 -0.668 -0.815 -9.847 1.00 0.00 C ATOM 0 H VAL X 20 1.359 1.270 -9.844 1.00 0.00 H new ATOM 0 HA VAL X 20 -0.287 0.618 -12.208 1.00 0.00 H new ATOM 0 HB VAL X 20 -1.107 1.232 -9.337 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -3.217 0.133 -10.037 1.00 0.00 H new ATOM 0 HG12 VAL X 20 -2.865 1.549 -11.056 1.00 0.00 H new ATOM 0 HG13 VAL X 20 -2.557 -0.091 -11.674 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -1.343 -1.226 -9.096 1.00 0.00 H new ATOM 0 HG22 VAL X 20 -0.681 -1.449 -10.733 1.00 0.00 H new ATOM 0 HG23 VAL X 20 0.344 -0.777 -9.443 1.00 0.00 H new ATOM 311 N LYS X 21 0.334 3.317 -12.288 1.00 0.00 N ATOM 312 CA LYS X 21 0.109 4.724 -12.599 1.00 0.00 C ATOM 313 C LYS X 21 -0.756 4.865 -13.847 1.00 0.00 C ATOM 314 O LYS X 21 -1.843 5.441 -13.799 1.00 0.00 O ATOM 315 CB LYS X 21 1.448 5.431 -12.821 1.00 0.00 C ATOM 316 CG LYS X 21 1.287 6.927 -12.545 1.00 0.00 C ATOM 317 CD LYS X 21 2.539 7.670 -13.013 1.00 0.00 C ATOM 318 CE LYS X 21 2.518 9.101 -12.471 1.00 0.00 C ATOM 319 NZ LYS X 21 3.487 9.936 -13.235 1.00 0.00 N ATOM 0 H LYS X 21 1.180 2.921 -12.697 1.00 0.00 H new ATOM 0 HA LYS X 21 -0.409 5.184 -11.758 1.00 0.00 H new ATOM 0 HB2 LYS X 21 2.208 5.009 -12.163 1.00 0.00 H new ATOM 0 HB3 LYS X 21 1.789 5.274 -13.844 1.00 0.00 H new ATOM 0 HG2 LYS X 21 0.408 7.311 -13.064 1.00 0.00 H new ATOM 0 HG3 LYS X 21 1.128 7.096 -11.480 1.00 0.00 H new ATOM 0 HD2 LYS X 21 3.433 7.152 -12.666 1.00 0.00 H new ATOM 0 HD3 LYS X 21 2.581 7.683 -14.102 1.00 0.00 H new ATOM 0 HE2 LYS X 21 1.515 9.519 -12.557 1.00 0.00 H new ATOM 0 HE3 LYS X 21 2.775 9.104 -11.412 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 3.473 10.909 -12.867 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 4.443 9.540 -13.132 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 3.222 9.943 -14.241 1.00 0.00 H new ATOM 333 N ARG X 22 -0.266 4.336 -14.964 1.00 0.00 N ATOM 334 CA ARG X 22 -1.004 4.410 -16.220 1.00 0.00 C ATOM 335 C ARG X 22 -2.188 3.449 -16.202 1.00 0.00 C ATOM 336 O ARG X 22 -2.977 3.439 -15.258 1.00 0.00 O ATOM 337 CB ARG X 22 -0.080 4.062 -17.389 1.00 0.00 C ATOM 338 CG ARG X 22 1.192 4.909 -17.306 1.00 0.00 C ATOM 339 CD ARG X 22 2.363 4.030 -16.865 1.00 0.00 C ATOM 340 NE ARG X 22 2.570 2.949 -17.822 1.00 0.00 N ATOM 341 CZ ARG X 22 3.719 2.281 -17.866 1.00 0.00 C ATOM 342 NH1 ARG X 22 3.881 1.318 -18.731 1.00 0.00 N ATOM 343 NH2 ARG X 22 4.685 2.589 -17.044 1.00 0.00 N ATOM 0 H ARG X 22 0.631 3.855 -15.025 1.00 0.00 H new ATOM 0 HA ARG X 22 -1.377 5.427 -16.342 1.00 0.00 H new ATOM 0 HB2 ARG X 22 0.174 3.002 -17.362 1.00 0.00 H new ATOM 0 HB3 ARG X 22 -0.589 4.244 -18.335 1.00 0.00 H new ATOM 0 HG2 ARG X 22 1.406 5.359 -18.276 1.00 0.00 H new ATOM 0 HG3 ARG X 22 1.051 5.727 -16.599 1.00 0.00 H new ATOM 0 HD2 ARG X 22 3.268 4.632 -16.784 1.00 0.00 H new ATOM 0 HD3 ARG X 22 2.165 3.617 -15.876 1.00 0.00 H new ATOM 0 HE ARG X 22 1.821 2.701 -18.468 1.00 0.00 H new ATOM 0 HH11 ARG X 22 3.126 1.077 -19.374 1.00 0.00 H new ATOM 0 HH12 ARG X 22 4.762 0.806 -18.765 1.00 0.00 H new ATOM 0 HH21 ARG X 22 4.559 3.342 -16.368 1.00 0.00 H new ATOM 0 HH22 ARG X 22 5.566 2.077 -17.078 1.00 0.00 H new ATOM 357 N ARG X 23 -2.306 2.643 -17.252 1.00 0.00 N ATOM 358 CA ARG X 23 -3.398 1.681 -17.347 1.00 0.00 C ATOM 359 C ARG X 23 -4.730 2.351 -17.023 1.00 0.00 C ATOM 360 O ARG X 23 -4.886 3.561 -17.195 1.00 0.00 O ATOM 361 CB ARG X 23 -3.160 0.522 -16.377 1.00 0.00 C ATOM 362 CG ARG X 23 -1.657 0.367 -16.127 1.00 0.00 C ATOM 363 CD ARG X 23 -1.374 -1.032 -15.579 1.00 0.00 C ATOM 364 NE ARG X 23 -2.271 -1.330 -14.468 1.00 0.00 N ATOM 365 CZ ARG X 23 -2.226 -2.503 -13.844 1.00 0.00 C ATOM 366 NH1 ARG X 23 -3.038 -2.746 -12.852 1.00 0.00 N ATOM 367 NH2 ARG X 23 -1.368 -3.411 -14.222 1.00 0.00 N ATOM 0 H ARG X 23 -1.664 2.636 -18.044 1.00 0.00 H new ATOM 0 HA ARG X 23 -3.433 1.299 -18.367 1.00 0.00 H new ATOM 0 HB2 ARG X 23 -3.679 0.708 -15.437 1.00 0.00 H new ATOM 0 HB3 ARG X 23 -3.568 -0.401 -16.789 1.00 0.00 H new ATOM 0 HG2 ARG X 23 -1.105 0.525 -17.054 1.00 0.00 H new ATOM 0 HG3 ARG X 23 -1.315 1.123 -15.420 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -1.503 -1.772 -16.368 1.00 0.00 H new ATOM 0 HD3 ARG X 23 -0.338 -1.097 -15.247 1.00 0.00 H new ATOM 0 HE ARG X 23 -2.944 -0.626 -14.165 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -3.707 -2.036 -12.555 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -3.003 -3.646 -12.373 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -0.732 -3.221 -14.996 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -1.334 -4.311 -13.743 1.00 0.00 H new ATOM 381 N ALA X 24 -5.688 1.558 -16.554 1.00 0.00 N ATOM 382 CA ALA X 24 -7.003 2.086 -16.210 1.00 0.00 C ATOM 383 C ALA X 24 -7.640 1.254 -15.102 1.00 0.00 C ATOM 384 O ALA X 24 -7.915 0.068 -15.281 1.00 0.00 O ATOM 385 CB ALA X 24 -7.908 2.076 -17.443 1.00 0.00 C ATOM 0 H ALA X 24 -5.580 0.555 -16.404 1.00 0.00 H new ATOM 0 HA ALA X 24 -6.882 3.110 -15.857 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -8.888 2.472 -17.178 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -7.466 2.695 -18.224 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -8.016 1.054 -17.807 1.00 0.00 H new TER 391 ALA X 24