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+ 162:sc= 0.258 (180deg=-0.117!) USER MOD Single : X 7 SER OG : rot -16:sc= 0.461! USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 180:sc= 0.714 USER MOD Single : X 14 DSN OG : rot -139:sc= -2.72! USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 7.232 -8.850 -5.317 1.00 0.00 N ATOM 2 CA MET X 1 7.174 -7.963 -4.161 1.00 0.00 C ATOM 3 C MET X 1 5.727 -7.715 -3.749 1.00 0.00 C ATOM 4 O MET X 1 5.191 -6.625 -3.952 1.00 0.00 O ATOM 5 CB MET X 1 7.852 -6.631 -4.490 1.00 0.00 C ATOM 6 CG MET X 1 9.365 -6.836 -4.587 1.00 0.00 C ATOM 7 SD MET X 1 9.740 -7.913 -5.992 1.00 0.00 S ATOM 8 CE MET X 1 10.754 -9.113 -5.094 1.00 0.00 C ATOM 0 H1 MET X 1 8.165 -8.771 -5.769 1.00 0.00 H new ATOM 0 H2 MET X 1 7.078 -9.832 -5.009 1.00 0.00 H new ATOM 0 H3 MET X 1 6.494 -8.581 -5.998 1.00 0.00 H new ATOM 0 HA MET X 1 7.698 -8.440 -3.333 1.00 0.00 H new ATOM 0 HB2 MET X 1 7.467 -6.238 -5.431 1.00 0.00 H new ATOM 0 HB3 MET X 1 7.623 -5.895 -3.720 1.00 0.00 H new ATOM 0 HG2 MET X 1 9.866 -5.875 -4.708 1.00 0.00 H new ATOM 0 HG3 MET X 1 9.742 -7.278 -3.665 1.00 0.00 H new ATOM 0 HE1 MET X 1 11.100 -9.884 -5.782 1.00 0.00 H new ATOM 0 HE2 MET X 1 11.614 -8.607 -4.655 1.00 0.00 H new ATOM 0 HE3 MET X 1 10.160 -9.572 -4.303 1.00 0.00 H new ATOM 18 N ALA X 2 5.100 -8.734 -3.170 1.00 0.00 N ATOM 19 CA ALA X 2 3.713 -8.618 -2.733 1.00 0.00 C ATOM 20 C ALA X 2 3.321 -9.814 -1.868 1.00 0.00 C ATOM 21 O ALA X 2 2.667 -10.745 -2.341 1.00 0.00 O ATOM 22 CB ALA X 2 2.791 -8.547 -3.946 1.00 0.00 C ATOM 0 H ALA X 2 5.527 -9.644 -2.993 1.00 0.00 H new ATOM 0 HA ALA X 2 3.613 -7.707 -2.143 1.00 0.00 H new ATOM 0 HB1 ALA X 2 1.757 -8.461 -3.612 1.00 0.00 H new ATOM 0 HB2 ALA X 2 3.051 -7.678 -4.550 1.00 0.00 H new ATOM 0 HB3 ALA X 2 2.905 -9.452 -4.543 1.00 0.00 H new ATOM 28 N PRO X 3 3.710 -9.808 -0.621 1.00 0.00 N ATOM 29 CA PRO X 3 3.400 -10.910 0.327 1.00 0.00 C ATOM 30 C PRO X 3 2.008 -10.772 0.935 1.00 0.00 C ATOM 31 O PRO X 3 1.783 -11.115 2.096 1.00 0.00 O ATOM 32 CB PRO X 3 4.490 -10.772 1.388 1.00 0.00 C ATOM 33 CG PRO X 3 4.857 -9.320 1.397 1.00 0.00 C ATOM 34 CD PRO X 3 4.489 -8.745 0.024 1.00 0.00 C ATOM 0 HA PRO X 3 3.390 -11.887 -0.156 1.00 0.00 H new ATOM 0 HB2 PRO X 3 4.129 -11.092 2.366 1.00 0.00 H new ATOM 0 HB3 PRO X 3 5.353 -11.394 1.148 1.00 0.00 H new ATOM 0 HG2 PRO X 3 4.323 -8.794 2.189 1.00 0.00 H new ATOM 0 HG3 PRO X 3 5.922 -9.195 1.593 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.907 -7.829 0.120 1.00 0.00 H new ATOM 0 HD3 PRO X 3 5.379 -8.498 -0.555 1.00 0.00 H new ATOM 42 N ARG X 4 1.075 -10.271 0.136 1.00 0.00 N ATOM 43 CA ARG X 4 -0.298 -10.090 0.591 1.00 0.00 C ATOM 44 C ARG X 4 -0.323 -9.515 2.003 1.00 0.00 C ATOM 45 O ARG X 4 -1.157 -9.894 2.824 1.00 0.00 O ATOM 46 CB ARG X 4 -1.034 -11.431 0.570 1.00 0.00 C ATOM 47 CG ARG X 4 -1.286 -11.855 -0.878 1.00 0.00 C ATOM 48 CD ARG X 4 -2.690 -11.423 -1.302 1.00 0.00 C ATOM 49 NE ARG X 4 -2.926 -11.770 -2.699 1.00 0.00 N ATOM 50 CZ ARG X 4 -2.452 -11.015 -3.684 1.00 0.00 C ATOM 51 NH1 ARG X 4 -2.676 -11.345 -4.926 1.00 0.00 N ATOM 52 NH2 ARG X 4 -1.761 -9.942 -3.409 1.00 0.00 N ATOM 0 H ARG X 4 1.243 -9.983 -0.828 1.00 0.00 H new ATOM 0 HA ARG X 4 -0.796 -9.391 -0.081 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -0.444 -12.189 1.084 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -1.980 -11.347 1.105 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -0.542 -11.404 -1.534 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -1.182 -12.936 -0.974 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -3.434 -11.908 -0.669 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -2.805 -10.348 -1.163 1.00 0.00 H new ATOM 0 HE ARG X 4 -3.464 -12.607 -2.924 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -3.216 -12.183 -5.142 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -2.312 -10.765 -5.682 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -1.585 -9.684 -2.438 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -1.397 -9.362 -4.165 1.00 0.00 H new ATOM 66 N GLY X 5 0.598 -8.598 2.277 1.00 0.00 N ATOM 67 CA GLY X 5 0.674 -7.972 3.592 1.00 0.00 C ATOM 68 C GLY X 5 1.167 -6.535 3.480 1.00 0.00 C ATOM 69 O GLY X 5 0.460 -5.595 3.842 1.00 0.00 O ATOM 0 H GLY X 5 1.299 -8.273 1.611 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.308 -7.988 4.065 1.00 0.00 H new ATOM 0 HA3 GLY X 5 1.346 -8.543 4.233 1.00 0.00 H new ATOM 73 N PHE X 6 2.386 -6.372 2.974 1.00 0.00 N ATOM 74 CA PHE X 6 2.966 -5.044 2.815 1.00 0.00 C ATOM 75 C PHE X 6 2.213 -4.256 1.748 1.00 0.00 C ATOM 76 O PHE X 6 1.562 -3.255 2.046 1.00 0.00 O ATOM 77 CB PHE X 6 4.439 -5.162 2.421 1.00 0.00 C ATOM 78 CG PHE X 6 5.285 -5.279 3.668 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.208 -6.432 4.459 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.147 -4.237 4.032 1.00 0.00 C ATOM 81 CE1 PHE X 6 5.990 -6.541 5.615 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.930 -4.347 5.188 1.00 0.00 C ATOM 83 CZ PHE X 6 6.851 -5.499 5.979 1.00 0.00 C ATOM 0 H PHE X 6 2.987 -7.138 2.669 1.00 0.00 H new ATOM 0 HA PHE X 6 2.886 -4.516 3.765 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.588 -6.034 1.784 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.743 -4.290 1.843 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.545 -7.237 4.177 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.208 -3.348 3.421 1.00 0.00 H new ATOM 0 HE1 PHE X 6 5.929 -7.429 6.226 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.594 -3.543 5.469 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.455 -5.584 6.871 1.00 0.00 H new ATOM 93 N SER X 7 2.305 -4.716 0.507 1.00 0.00 N ATOM 94 CA SER X 7 1.626 -4.048 -0.598 1.00 0.00 C ATOM 95 C SER X 7 0.152 -3.832 -0.268 1.00 0.00 C ATOM 96 O SER X 7 -0.556 -3.123 -0.981 1.00 0.00 O ATOM 97 CB SER X 7 1.745 -4.889 -1.868 1.00 0.00 C ATOM 98 OG SER X 7 0.989 -4.282 -2.907 1.00 0.00 O ATOM 0 H SER X 7 2.839 -5.543 0.240 1.00 0.00 H new ATOM 0 HA SER X 7 2.099 -3.079 -0.757 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.790 -4.973 -2.165 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.383 -5.901 -1.683 1.00 0.00 H new ATOM 0 HG SER X 7 0.369 -3.628 -2.521 1.00 0.00 H new ATOM 104 N CYS X 8 -0.304 -4.455 0.815 1.00 0.00 N ATOM 105 CA CYS X 8 -1.697 -4.328 1.227 1.00 0.00 C ATOM 106 C CYS X 8 -1.919 -3.051 2.032 1.00 0.00 C ATOM 107 O CYS X 8 -2.834 -2.279 1.746 1.00 0.00 O ATOM 108 CB CYS X 8 -2.104 -5.539 2.070 1.00 0.00 C ATOM 109 SG CYS X 8 -3.825 -5.969 1.718 1.00 0.00 S ATOM 0 H CYS X 8 0.266 -5.048 1.418 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.311 -4.281 0.328 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.454 -6.385 1.848 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.984 -5.315 3.130 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.170 -6.999 2.432 1.00 0.00 H new ATOM 115 N LEU X 9 -1.086 -2.836 3.046 1.00 0.00 N ATOM 116 CA LEU X 9 -1.215 -1.650 3.887 1.00 0.00 C ATOM 117 C LEU X 9 -0.529 -0.446 3.247 1.00 0.00 C ATOM 118 O LEU X 9 -0.662 0.680 3.726 1.00 0.00 O ATOM 119 CB LEU X 9 -0.608 -1.916 5.268 1.00 0.00 C ATOM 120 CG LEU X 9 0.911 -2.046 5.151 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.576 -0.764 5.656 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.387 -3.228 5.998 1.00 0.00 C ATOM 0 H LEU X 9 -0.322 -3.460 3.304 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.276 -1.426 3.994 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.861 -1.103 5.949 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.029 -2.829 5.690 1.00 0.00 H new ATOM 0 HG LEU X 9 1.180 -2.209 4.107 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.659 -0.858 5.572 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.238 0.082 5.057 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.306 -0.601 6.699 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.470 -3.322 5.916 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.116 -3.061 7.040 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.915 -4.144 5.642 1.00 0.00 H new ATOM 134 N LEU X 10 0.203 -0.686 2.165 1.00 0.00 N ATOM 135 CA LEU X 10 0.898 0.395 1.475 1.00 0.00 C ATOM 136 C LEU X 10 0.014 0.983 0.380 1.00 0.00 C ATOM 137 O LEU X 10 0.267 2.083 -0.112 1.00 0.00 O ATOM 138 CB LEU X 10 2.200 -0.124 0.858 1.00 0.00 C ATOM 139 CG LEU X 10 3.177 -0.544 1.963 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.412 -1.184 1.329 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.607 0.679 2.783 1.00 0.00 C ATOM 0 H LEU X 10 0.330 -1.609 1.750 1.00 0.00 H new ATOM 0 HA LEU X 10 1.129 1.174 2.202 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.990 -0.972 0.206 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.651 0.650 0.238 1.00 0.00 H new ATOM 0 HG LEU X 10 2.683 -1.259 2.621 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.109 -1.484 2.112 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.113 -2.060 0.754 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.896 -0.465 0.668 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.300 0.368 3.564 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.097 1.401 2.130 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.730 1.138 3.239 1.00 0.00 H new ATOM 153 N LEU X 11 -1.023 0.243 0.002 1.00 0.00 N ATOM 154 CA LEU X 11 -1.938 0.702 -1.038 1.00 0.00 C ATOM 155 C LEU X 11 -3.036 1.575 -0.439 1.00 0.00 C ATOM 156 O LEU X 11 -3.662 2.370 -1.141 1.00 0.00 O ATOM 157 CB LEU X 11 -2.570 -0.500 -1.745 1.00 0.00 C ATOM 158 CG LEU X 11 -2.136 -0.517 -3.212 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.648 -1.794 -3.880 1.00 0.00 C ATOM 160 CD2 LEU X 11 -2.721 0.702 -3.929 1.00 0.00 C ATOM 0 H LEU X 11 -1.250 -0.670 0.396 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.372 1.292 -1.759 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -2.266 -1.425 -1.254 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.656 -0.445 -1.677 1.00 0.00 H new ATOM 0 HG LEU X 11 -1.048 -0.487 -3.270 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.339 -1.807 -4.925 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.234 -2.663 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -3.736 -1.823 -3.823 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -2.413 0.692 -4.974 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -3.809 0.671 -3.871 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -2.358 1.613 -3.453 1.00 0.00 H new ATOM 172 N LEU X 12 -3.265 1.423 0.862 1.00 0.00 N ATOM 173 CA LEU X 12 -4.291 2.204 1.544 1.00 0.00 C ATOM 174 C LEU X 12 -3.925 3.685 1.542 1.00 0.00 C ATOM 175 O LEU X 12 -4.796 4.550 1.442 1.00 0.00 O ATOM 176 CB LEU X 12 -4.445 1.718 2.986 1.00 0.00 C ATOM 177 CG LEU X 12 -5.505 0.618 3.045 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.248 -0.273 4.262 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.892 1.252 3.163 1.00 0.00 C ATOM 0 H LEU X 12 -2.758 0.771 1.461 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.234 2.072 1.014 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.492 1.340 3.357 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.731 2.548 3.632 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.456 0.017 2.137 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.004 -1.058 4.305 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.260 -0.725 4.180 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.298 0.328 5.170 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.648 0.468 3.205 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.941 1.853 4.071 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.076 1.888 2.297 1.00 0.00 H new ATOM 191 N THR X 13 -2.633 3.969 1.654 1.00 0.00 N ATOM 192 CA THR X 13 -2.160 5.349 1.665 1.00 0.00 C ATOM 193 C THR X 13 -1.855 5.822 0.248 1.00 0.00 C ATOM 194 O THR X 13 -2.249 6.919 -0.149 1.00 0.00 O ATOM 195 CB THR X 13 -0.900 5.459 2.526 1.00 0.00 C ATOM 196 OG1 THR X 13 0.244 5.211 1.720 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.964 4.431 3.657 1.00 0.00 C ATOM 0 H THR X 13 -1.898 3.267 1.738 1.00 0.00 H new ATOM 0 HA THR X 13 -2.943 5.981 2.084 1.00 0.00 H new ATOM 0 HB THR X 13 -0.834 6.460 2.952 1.00 0.00 H new ATOM 0 HG1 THR X 13 1.053 5.283 2.269 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.067 4.509 4.271 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.843 4.622 4.273 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.028 3.428 3.234 1.00 0.00 H new HETATM 205 N DSN X 14 -1.148 4.987 -0.509 1.00 0.00 N HETATM 206 CA DSN X 14 -0.790 5.323 -1.883 1.00 0.00 C HETATM 207 C DSN X 14 0.703 5.112 -2.110 1.00 0.00 C HETATM 208 O DSN X 14 1.246 5.505 -3.142 1.00 0.00 O HETATM 209 CB DSN X 14 -1.583 4.452 -2.856 1.00 0.00 C HETATM 210 OG DSN X 14 -2.104 5.266 -3.899 1.00 0.00 O HETATM 0 HG DSN X 14 -3.020 4.986 -4.106 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -0.942 3.675 -3.272 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.395 3.948 -2.332 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.030 6.372 -2.057 1.00 0.00 H new HETATM 0 H DSN X 14 -0.431 4.664 0.140 1.00 0.00 H new ATOM 216 N GLU X 15 1.360 4.489 -1.138 1.00 0.00 N ATOM 217 CA GLU X 15 2.791 4.230 -1.239 1.00 0.00 C ATOM 218 C GLU X 15 3.098 3.412 -2.489 1.00 0.00 C ATOM 219 O GLU X 15 3.994 3.757 -3.261 1.00 0.00 O ATOM 220 CB GLU X 15 3.274 3.475 0.000 1.00 0.00 C ATOM 221 CG GLU X 15 3.896 4.461 0.990 1.00 0.00 C ATOM 222 CD GLU X 15 5.306 4.833 0.541 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.086 3.928 0.299 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.582 6.018 0.446 1.00 0.00 O ATOM 0 H GLU X 15 0.928 4.156 -0.276 1.00 0.00 H new ATOM 0 HA GLU X 15 3.312 5.185 -1.306 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.440 2.952 0.468 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.006 2.719 -0.284 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.279 5.357 1.059 1.00 0.00 H new ATOM 0 HG3 GLU X 15 3.928 4.018 1.985 1.00 0.00 H new ATOM 231 N ILE X 16 2.349 2.331 -2.682 1.00 0.00 N ATOM 232 CA ILE X 16 2.549 1.473 -3.844 1.00 0.00 C ATOM 233 C ILE X 16 1.446 1.714 -4.872 1.00 0.00 C ATOM 234 O ILE X 16 0.540 0.896 -5.031 1.00 0.00 O ATOM 235 CB ILE X 16 2.555 -0.003 -3.421 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.661 -0.237 -2.379 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.804 -0.893 -4.644 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.986 -0.570 -3.075 1.00 0.00 C ATOM 0 H ILE X 16 1.604 2.030 -2.054 1.00 0.00 H new ATOM 0 HA ILE X 16 3.512 1.715 -4.293 1.00 0.00 H new ATOM 0 HB ILE X 16 1.588 -0.255 -2.985 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.781 0.652 -1.760 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.377 -1.052 -1.714 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.807 -1.939 -4.338 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.014 -0.732 -5.378 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.768 -0.642 -5.087 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.760 -0.733 -2.325 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.865 -1.472 -3.674 1.00 0.00 H new ATOM 0 HD13 ILE X 16 5.276 0.259 -3.721 1.00 0.00 H new ATOM 250 N ASP X 17 1.536 2.846 -5.562 1.00 0.00 N ATOM 251 CA ASP X 17 0.550 3.201 -6.579 1.00 0.00 C ATOM 252 C ASP X 17 1.229 3.359 -7.936 1.00 0.00 C ATOM 253 O ASP X 17 0.725 4.053 -8.818 1.00 0.00 O ATOM 254 CB ASP X 17 -0.148 4.508 -6.200 1.00 0.00 C ATOM 255 CG ASP X 17 -1.659 4.344 -6.317 1.00 0.00 C ATOM 256 OD1 ASP X 17 -2.190 3.452 -5.676 1.00 0.00 O ATOM 257 OD2 ASP X 17 -2.264 5.113 -7.046 1.00 0.00 O ATOM 0 H ASP X 17 2.280 3.533 -5.437 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.190 2.403 -6.640 1.00 0.00 H new ATOM 0 HB2 ASP X 17 0.118 4.790 -5.181 1.00 0.00 H new ATOM 0 HB3 ASP X 17 0.190 5.313 -6.852 1.00 0.00 H new ATOM 262 N LEU X 18 2.377 2.706 -8.090 1.00 0.00 N ATOM 263 CA LEU X 18 3.126 2.774 -9.337 1.00 0.00 C ATOM 264 C LEU X 18 2.818 1.574 -10.237 1.00 0.00 C ATOM 265 O LEU X 18 2.667 1.733 -11.449 1.00 0.00 O ATOM 266 CB LEU X 18 4.631 2.833 -9.054 1.00 0.00 C ATOM 267 CG LEU X 18 4.877 3.237 -7.597 1.00 0.00 C ATOM 268 CD1 LEU X 18 6.381 3.322 -7.342 1.00 0.00 C ATOM 269 CD2 LEU X 18 4.237 4.602 -7.332 1.00 0.00 C ATOM 0 H LEU X 18 2.806 2.126 -7.369 1.00 0.00 H new ATOM 0 HA LEU X 18 2.820 3.682 -9.857 1.00 0.00 H new ATOM 0 HB2 LEU X 18 5.084 1.862 -9.252 1.00 0.00 H new ATOM 0 HB3 LEU X 18 5.107 3.549 -9.724 1.00 0.00 H new ATOM 0 HG LEU X 18 4.436 2.494 -6.933 1.00 0.00 H new ATOM 0 HD11 LEU X 18 6.559 3.609 -6.306 1.00 0.00 H new ATOM 0 HD12 LEU X 18 6.838 2.351 -7.533 1.00 0.00 H new ATOM 0 HD13 LEU X 18 6.821 4.066 -8.005 1.00 0.00 H new ATOM 0 HD21 LEU X 18 4.411 4.891 -6.295 1.00 0.00 H new ATOM 0 HD22 LEU X 18 4.679 5.346 -7.995 1.00 0.00 H new ATOM 0 HD23 LEU X 18 3.164 4.543 -7.517 1.00 0.00 H new ATOM 281 N PRO X 19 2.728 0.384 -9.687 1.00 0.00 N ATOM 282 CA PRO X 19 2.438 -0.835 -10.486 1.00 0.00 C ATOM 283 C PRO X 19 0.947 -0.999 -10.767 1.00 0.00 C ATOM 284 O PRO X 19 0.476 -2.101 -11.047 1.00 0.00 O ATOM 285 CB PRO X 19 2.965 -1.972 -9.613 1.00 0.00 C ATOM 286 CG PRO X 19 2.916 -1.469 -8.206 1.00 0.00 C ATOM 287 CD PRO X 19 2.886 0.064 -8.257 1.00 0.00 C ATOM 0 HA PRO X 19 2.903 -0.801 -11.471 1.00 0.00 H new ATOM 0 HB2 PRO X 19 2.354 -2.868 -9.729 1.00 0.00 H new ATOM 0 HB3 PRO X 19 3.983 -2.241 -9.896 1.00 0.00 H new ATOM 0 HG2 PRO X 19 2.033 -1.852 -7.694 1.00 0.00 H new ATOM 0 HG3 PRO X 19 3.784 -1.816 -7.646 1.00 0.00 H new ATOM 0 HD2 PRO X 19 2.061 0.464 -7.667 1.00 0.00 H new ATOM 0 HD3 PRO X 19 3.804 0.492 -7.854 1.00 0.00 H new ATOM 295 N VAL X 20 0.217 0.111 -10.691 1.00 0.00 N ATOM 296 CA VAL X 20 -1.221 0.097 -10.944 1.00 0.00 C ATOM 297 C VAL X 20 -1.563 1.063 -12.074 1.00 0.00 C ATOM 298 O VAL X 20 -2.667 1.602 -12.134 1.00 0.00 O ATOM 299 CB VAL X 20 -1.980 0.495 -9.676 1.00 0.00 C ATOM 300 CG1 VAL X 20 -1.876 2.008 -9.469 1.00 0.00 C ATOM 301 CG2 VAL X 20 -3.453 0.100 -9.815 1.00 0.00 C ATOM 0 H VAL X 20 0.596 1.029 -10.457 1.00 0.00 H new ATOM 0 HA VAL X 20 -1.516 -0.911 -11.235 1.00 0.00 H new ATOM 0 HB VAL X 20 -1.545 -0.019 -8.819 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -2.417 2.290 -8.566 1.00 0.00 H new ATOM 0 HG12 VAL X 20 -0.828 2.290 -9.367 1.00 0.00 H new ATOM 0 HG13 VAL X 20 -2.309 2.523 -10.327 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -3.993 0.384 -8.911 1.00 0.00 H new ATOM 0 HG22 VAL X 20 -3.888 0.612 -10.673 1.00 0.00 H new ATOM 0 HG23 VAL X 20 -3.529 -0.978 -9.959 1.00 0.00 H new ATOM 311 N LYS X 21 -0.602 1.276 -12.965 1.00 0.00 N ATOM 312 CA LYS X 21 -0.800 2.179 -14.091 1.00 0.00 C ATOM 313 C LYS X 21 -1.273 1.408 -15.319 1.00 0.00 C ATOM 314 O LYS X 21 -2.394 1.599 -15.790 1.00 0.00 O ATOM 315 CB LYS X 21 0.508 2.905 -14.413 1.00 0.00 C ATOM 316 CG LYS X 21 0.222 4.094 -15.332 1.00 0.00 C ATOM 317 CD LYS X 21 1.543 4.738 -15.761 1.00 0.00 C ATOM 318 CE LYS X 21 1.959 4.193 -17.130 1.00 0.00 C ATOM 319 NZ LYS X 21 3.399 4.491 -17.367 1.00 0.00 N ATOM 0 H LYS X 21 0.318 0.838 -12.930 1.00 0.00 H new ATOM 0 HA LYS X 21 -1.563 2.909 -13.819 1.00 0.00 H new ATOM 0 HB2 LYS X 21 0.981 3.249 -13.493 1.00 0.00 H new ATOM 0 HB3 LYS X 21 1.207 2.221 -14.894 1.00 0.00 H new ATOM 0 HG2 LYS X 21 -0.335 3.764 -16.209 1.00 0.00 H new ATOM 0 HG3 LYS X 21 -0.400 4.825 -14.816 1.00 0.00 H new ATOM 0 HD2 LYS X 21 1.433 5.821 -15.808 1.00 0.00 H new ATOM 0 HD3 LYS X 21 2.318 4.528 -15.024 1.00 0.00 H new ATOM 0 HE2 LYS X 21 1.788 3.117 -17.172 1.00 0.00 H new ATOM 0 HE3 LYS X 21 1.350 4.644 -17.913 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 3.682 4.121 -18.297 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 3.549 5.520 -17.344 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 3.973 4.041 -16.626 1.00 0.00 H new ATOM 333 N ARG X 22 -0.411 0.536 -15.834 1.00 0.00 N ATOM 334 CA ARG X 22 -0.753 -0.259 -17.008 1.00 0.00 C ATOM 335 C ARG X 22 -2.177 -0.793 -16.897 1.00 0.00 C ATOM 336 O ARG X 22 -3.040 -0.460 -17.709 1.00 0.00 O ATOM 337 CB ARG X 22 0.224 -1.428 -17.149 1.00 0.00 C ATOM 338 CG ARG X 22 0.298 -1.859 -18.615 1.00 0.00 C ATOM 339 CD ARG X 22 0.776 -3.311 -18.696 1.00 0.00 C ATOM 340 NE ARG X 22 1.225 -3.620 -20.048 1.00 0.00 N ATOM 341 CZ ARG X 22 1.360 -4.876 -20.457 1.00 0.00 C ATOM 342 NH1 ARG X 22 1.763 -5.127 -21.673 1.00 0.00 N ATOM 343 NH2 ARG X 22 1.088 -5.860 -19.644 1.00 0.00 N ATOM 0 H ARG X 22 0.522 0.363 -15.460 1.00 0.00 H new ATOM 0 HA ARG X 22 -0.685 0.379 -17.889 1.00 0.00 H new ATOM 0 HB2 ARG X 22 1.212 -1.134 -16.795 1.00 0.00 H new ATOM 0 HB3 ARG X 22 -0.101 -2.264 -16.529 1.00 0.00 H new ATOM 0 HG2 ARG X 22 -0.681 -1.760 -19.084 1.00 0.00 H new ATOM 0 HG3 ARG X 22 0.981 -1.209 -19.162 1.00 0.00 H new ATOM 0 HD2 ARG X 22 1.590 -3.473 -17.989 1.00 0.00 H new ATOM 0 HD3 ARG X 22 -0.033 -3.984 -18.411 1.00 0.00 H new ATOM 0 HE ARG X 22 1.439 -2.858 -20.691 1.00 0.00 H new ATOM 0 HH11 ARG X 22 1.974 -4.358 -22.309 1.00 0.00 H new ATOM 0 HH12 ARG X 22 1.867 -6.092 -21.987 1.00 0.00 H new ATOM 0 HH21 ARG X 22 0.772 -5.664 -18.694 1.00 0.00 H new ATOM 0 HH22 ARG X 22 1.192 -6.825 -19.958 1.00 0.00 H new ATOM 357 N ARG X 23 -2.415 -1.623 -15.886 1.00 0.00 N ATOM 358 CA ARG X 23 -3.740 -2.197 -15.679 1.00 0.00 C ATOM 359 C ARG X 23 -4.744 -1.108 -15.317 1.00 0.00 C ATOM 360 O ARG X 23 -4.432 -0.190 -14.558 1.00 0.00 O ATOM 361 CB ARG X 23 -3.688 -3.240 -14.560 1.00 0.00 C ATOM 362 CG ARG X 23 -2.811 -4.415 -14.996 1.00 0.00 C ATOM 363 CD ARG X 23 -2.141 -5.036 -13.770 1.00 0.00 C ATOM 364 NE ARG X 23 -1.583 -6.341 -14.106 1.00 0.00 N ATOM 365 CZ ARG X 23 -1.090 -7.141 -13.165 1.00 0.00 C ATOM 366 NH1 ARG X 23 -0.597 -8.304 -13.492 1.00 0.00 N ATOM 367 NH2 ARG X 23 -1.099 -6.763 -11.917 1.00 0.00 N ATOM 0 H ARG X 23 -1.715 -1.911 -15.203 1.00 0.00 H new ATOM 0 HA ARG X 23 -4.058 -2.675 -16.606 1.00 0.00 H new ATOM 0 HB2 ARG X 23 -3.288 -2.793 -13.650 1.00 0.00 H new ATOM 0 HB3 ARG X 23 -4.694 -3.590 -14.328 1.00 0.00 H new ATOM 0 HG2 ARG X 23 -3.415 -5.162 -15.510 1.00 0.00 H new ATOM 0 HG3 ARG X 23 -2.055 -4.075 -15.703 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -1.352 -4.378 -13.406 1.00 0.00 H new ATOM 0 HD3 ARG X 23 -2.867 -5.140 -12.964 1.00 0.00 H new ATOM 0 HE ARG X 23 -1.571 -6.645 -15.079 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -0.590 -8.599 -14.468 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -0.219 -8.918 -12.771 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -1.484 -5.854 -11.662 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -0.721 -7.377 -11.195 1.00 0.00 H new ATOM 381 N ALA X 24 -5.950 -1.215 -15.865 1.00 0.00 N ATOM 382 CA ALA X 24 -6.992 -0.232 -15.593 1.00 0.00 C ATOM 383 C ALA X 24 -7.765 -0.606 -14.332 1.00 0.00 C ATOM 384 O ALA X 24 -8.604 -1.507 -14.352 1.00 0.00 O ATOM 385 CB ALA X 24 -7.954 -0.147 -16.778 1.00 0.00 C ATOM 0 H ALA X 24 -6.229 -1.967 -16.496 1.00 0.00 H new ATOM 0 HA ALA X 24 -6.519 0.738 -15.441 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -8.729 0.590 -16.566 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -7.405 0.151 -17.671 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -8.415 -1.121 -16.943 1.00 0.00 H new TER 391 ALA X 24