USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, 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 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+ 159:sc= -0.362 (180deg=-1.26) USER MOD Single : X 7 SER OG : rot 180:sc= -0.481 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 180:sc= 0 USER MOD Single : X 14 DSN OG : rot -150:sc= -1.55 USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 7.763 -11.415 -0.383 1.00 0.00 N ATOM 2 CA MET X 1 7.362 -10.682 -1.578 1.00 0.00 C ATOM 3 C MET X 1 5.852 -10.465 -1.591 1.00 0.00 C ATOM 4 O MET X 1 5.097 -11.314 -2.064 1.00 0.00 O ATOM 5 CB MET X 1 7.778 -11.455 -2.830 1.00 0.00 C ATOM 6 CG MET X 1 7.782 -12.955 -2.528 1.00 0.00 C ATOM 7 SD MET X 1 7.633 -13.883 -4.074 1.00 0.00 S ATOM 8 CE MET X 1 7.566 -15.536 -3.340 1.00 0.00 C ATOM 0 H1 MET X 1 8.689 -11.860 -0.543 1.00 0.00 H new ATOM 0 H2 MET X 1 7.828 -10.759 0.421 1.00 0.00 H new ATOM 0 H3 MET X 1 7.058 -12.150 -0.174 1.00 0.00 H new ATOM 0 HA MET X 1 7.858 -9.712 -1.569 1.00 0.00 H new ATOM 0 HB2 MET X 1 7.090 -11.240 -3.648 1.00 0.00 H new ATOM 0 HB3 MET X 1 8.769 -11.136 -3.154 1.00 0.00 H new ATOM 0 HG2 MET X 1 8.703 -13.231 -2.013 1.00 0.00 H new ATOM 0 HG3 MET X 1 6.957 -13.205 -1.861 1.00 0.00 H new ATOM 0 HE1 MET X 1 7.472 -16.281 -4.130 1.00 0.00 H new ATOM 0 HE2 MET X 1 8.479 -15.720 -2.774 1.00 0.00 H new ATOM 0 HE3 MET X 1 6.706 -15.604 -2.673 1.00 0.00 H new ATOM 18 N ALA X 2 5.419 -9.322 -1.069 1.00 0.00 N ATOM 19 CA ALA X 2 3.996 -9.005 -1.026 1.00 0.00 C ATOM 20 C ALA X 2 3.192 -10.209 -0.545 1.00 0.00 C ATOM 21 O ALA X 2 2.514 -10.872 -1.330 1.00 0.00 O ATOM 22 CB ALA X 2 3.513 -8.592 -2.411 1.00 0.00 C ATOM 0 H ALA X 2 6.027 -8.605 -0.673 1.00 0.00 H new ATOM 0 HA ALA X 2 3.848 -8.181 -0.328 1.00 0.00 H new ATOM 0 HB1 ALA X 2 2.449 -8.357 -2.370 1.00 0.00 H new ATOM 0 HB2 ALA X 2 4.066 -7.713 -2.742 1.00 0.00 H new ATOM 0 HB3 ALA X 2 3.677 -9.410 -3.112 1.00 0.00 H new ATOM 28 N PRO X 3 3.264 -10.497 0.725 1.00 0.00 N ATOM 29 CA PRO X 3 2.542 -11.641 1.340 1.00 0.00 C ATOM 30 C PRO X 3 1.097 -11.290 1.684 1.00 0.00 C ATOM 31 O PRO X 3 0.554 -11.745 2.690 1.00 0.00 O ATOM 32 CB PRO X 3 3.360 -11.925 2.598 1.00 0.00 C ATOM 33 CG PRO X 3 3.958 -10.610 2.988 1.00 0.00 C ATOM 34 CD PRO X 3 4.050 -9.756 1.718 1.00 0.00 C ATOM 0 HA PRO X 3 2.463 -12.498 0.671 1.00 0.00 H new ATOM 0 HB2 PRO X 3 2.731 -12.322 3.394 1.00 0.00 H new ATOM 0 HB3 PRO X 3 4.135 -12.667 2.404 1.00 0.00 H new ATOM 0 HG2 PRO X 3 3.342 -10.116 3.740 1.00 0.00 H new ATOM 0 HG3 PRO X 3 4.945 -10.752 3.428 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.646 -8.757 1.880 1.00 0.00 H new ATOM 0 HD3 PRO X 3 5.084 -9.633 1.396 1.00 0.00 H new ATOM 42 N ARG X 4 0.482 -10.478 0.833 1.00 0.00 N ATOM 43 CA ARG X 4 -0.901 -10.067 1.047 1.00 0.00 C ATOM 44 C ARG X 4 -1.030 -9.275 2.344 1.00 0.00 C ATOM 45 O ARG X 4 -2.030 -9.386 3.053 1.00 0.00 O ATOM 46 CB ARG X 4 -1.809 -11.297 1.105 1.00 0.00 C ATOM 47 CG ARG X 4 -3.228 -10.904 0.691 1.00 0.00 C ATOM 48 CD ARG X 4 -4.202 -12.016 1.085 1.00 0.00 C ATOM 49 NE ARG X 4 -3.699 -13.309 0.637 1.00 0.00 N ATOM 50 CZ ARG X 4 -3.680 -13.630 -0.652 1.00 0.00 C ATOM 51 NH1 ARG X 4 -3.224 -14.795 -1.028 1.00 0.00 N ATOM 52 NH2 ARG X 4 -4.117 -12.783 -1.542 1.00 0.00 N ATOM 0 H ARG X 4 0.915 -10.093 -0.006 1.00 0.00 H new ATOM 0 HA ARG X 4 -1.204 -9.431 0.215 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -1.428 -12.075 0.443 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -1.814 -11.711 2.113 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -3.513 -9.969 1.173 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.270 -10.734 -0.385 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -4.337 -12.025 2.167 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.180 -11.826 0.644 1.00 0.00 H new ATOM 0 HE ARG X 4 -3.356 -13.979 1.325 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -2.883 -15.458 -0.332 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -3.209 -15.042 -2.018 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -4.474 -11.874 -1.249 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -4.102 -13.030 -2.532 1.00 0.00 H new ATOM 66 N GLY X 5 -0.012 -8.477 2.649 1.00 0.00 N ATOM 67 CA GLY X 5 -0.023 -7.670 3.863 1.00 0.00 C ATOM 68 C GLY X 5 0.842 -6.426 3.698 1.00 0.00 C ATOM 69 O GLY X 5 0.333 -5.333 3.450 1.00 0.00 O ATOM 0 H GLY X 5 0.826 -8.372 2.076 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.046 -7.378 4.101 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.342 -8.263 4.702 1.00 0.00 H new ATOM 73 N PHE X 6 2.152 -6.598 3.838 1.00 0.00 N ATOM 74 CA PHE X 6 3.078 -5.480 3.702 1.00 0.00 C ATOM 75 C PHE X 6 2.743 -4.655 2.464 1.00 0.00 C ATOM 76 O PHE X 6 2.525 -3.446 2.554 1.00 0.00 O ATOM 77 CB PHE X 6 4.513 -5.999 3.598 1.00 0.00 C ATOM 78 CG PHE X 6 5.324 -5.474 4.760 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.207 -6.069 6.021 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.193 -4.391 4.574 1.00 0.00 C ATOM 81 CE1 PHE X 6 5.958 -5.582 7.097 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.944 -3.905 5.651 1.00 0.00 C ATOM 83 CZ PHE X 6 6.827 -4.500 6.912 1.00 0.00 C ATOM 0 H PHE X 6 2.594 -7.494 4.044 1.00 0.00 H new ATOM 0 HA PHE X 6 2.984 -4.846 4.584 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.518 -7.089 3.600 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.959 -5.680 2.656 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.537 -6.904 6.164 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.284 -3.931 3.601 1.00 0.00 H new ATOM 0 HE1 PHE X 6 5.867 -6.041 8.070 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.614 -3.070 5.508 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.407 -4.125 7.742 1.00 0.00 H new ATOM 93 N SER X 7 2.702 -5.314 1.313 1.00 0.00 N ATOM 94 CA SER X 7 2.391 -4.630 0.062 1.00 0.00 C ATOM 95 C SER X 7 0.884 -4.459 -0.093 1.00 0.00 C ATOM 96 O SER X 7 0.398 -4.105 -1.168 1.00 0.00 O ATOM 97 CB SER X 7 2.940 -5.429 -1.120 1.00 0.00 C ATOM 98 OG SER X 7 2.957 -4.603 -2.276 1.00 0.00 O ATOM 0 H SER X 7 2.879 -6.314 1.218 1.00 0.00 H new ATOM 0 HA SER X 7 2.857 -3.645 0.082 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.946 -5.784 -0.898 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.323 -6.310 -1.297 1.00 0.00 H new ATOM 0 HG SER X 7 3.310 -5.111 -3.036 1.00 0.00 H new ATOM 104 N CYS X 8 0.150 -4.711 0.986 1.00 0.00 N ATOM 105 CA CYS X 8 -1.303 -4.582 0.961 1.00 0.00 C ATOM 106 C CYS X 8 -1.743 -3.309 1.676 1.00 0.00 C ATOM 107 O CYS X 8 -2.709 -2.662 1.273 1.00 0.00 O ATOM 108 CB CYS X 8 -1.946 -5.795 1.635 1.00 0.00 C ATOM 109 SG CYS X 8 -3.255 -6.454 0.573 1.00 0.00 S ATOM 0 H CYS X 8 0.535 -5.004 1.884 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.625 -4.530 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.194 -6.562 1.821 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.358 -5.510 2.603 1.00 0.00 H new ATOM 0 HG CYS X 8 -3.800 -7.486 1.145 1.00 0.00 H new ATOM 115 N LEU X 9 -1.029 -2.957 2.740 1.00 0.00 N ATOM 116 CA LEU X 9 -1.359 -1.759 3.505 1.00 0.00 C ATOM 117 C LEU X 9 -0.796 -0.514 2.827 1.00 0.00 C ATOM 118 O LEU X 9 -1.235 0.603 3.098 1.00 0.00 O ATOM 119 CB LEU X 9 -0.794 -1.871 4.922 1.00 0.00 C ATOM 120 CG LEU X 9 0.733 -1.940 4.860 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.324 -0.609 5.327 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.228 -3.064 5.772 1.00 0.00 C ATOM 0 H LEU X 9 -0.225 -3.478 3.090 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.444 -1.671 3.553 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.106 -1.013 5.518 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.189 -2.760 5.413 1.00 0.00 H new ATOM 0 HG LEU X 9 1.047 -2.137 3.835 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.412 -0.658 5.283 1.00 0.00 H new ATOM 0 HD12 LEU X 9 0.971 0.193 4.679 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.011 -0.412 6.352 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.316 -3.115 5.729 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.914 -2.866 6.797 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.807 -4.013 5.441 1.00 0.00 H new ATOM 134 N LEU X 10 0.175 -0.714 1.940 1.00 0.00 N ATOM 135 CA LEU X 10 0.786 0.402 1.228 1.00 0.00 C ATOM 136 C LEU X 10 -0.111 0.853 0.081 1.00 0.00 C ATOM 137 O LEU X 10 0.066 1.939 -0.471 1.00 0.00 O ATOM 138 CB LEU X 10 2.154 -0.015 0.680 1.00 0.00 C ATOM 139 CG LEU X 10 3.101 -0.345 1.840 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.418 -0.886 1.281 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.382 0.916 2.667 1.00 0.00 C ATOM 0 H LEU X 10 0.552 -1.631 1.699 1.00 0.00 H new ATOM 0 HA LEU X 10 0.914 1.232 1.923 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.046 -0.883 0.029 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.573 0.788 0.074 1.00 0.00 H new ATOM 0 HG LEU X 10 2.633 -1.094 2.479 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.093 -1.121 2.104 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.224 -1.788 0.701 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.877 -0.134 0.639 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.055 0.670 3.488 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.844 1.672 2.032 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.446 1.303 3.069 1.00 0.00 H new ATOM 153 N LEU X 11 -1.077 0.011 -0.271 1.00 0.00 N ATOM 154 CA LEU X 11 -2.003 0.330 -1.351 1.00 0.00 C ATOM 155 C LEU X 11 -3.098 1.267 -0.850 1.00 0.00 C ATOM 156 O LEU X 11 -3.933 1.734 -1.625 1.00 0.00 O ATOM 157 CB LEU X 11 -2.636 -0.957 -1.889 1.00 0.00 C ATOM 158 CG LEU X 11 -3.194 -0.711 -3.292 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.199 -1.221 -4.336 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.521 -1.459 -3.447 1.00 0.00 C ATOM 0 H LEU X 11 -1.238 -0.893 0.173 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.451 0.825 -2.150 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.893 -1.754 -1.917 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.433 -1.287 -1.223 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.355 0.357 -3.437 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.598 -1.045 -5.335 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.252 -0.692 -4.225 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.037 -2.289 -4.193 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.922 -1.286 -4.446 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.356 -2.527 -3.302 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.231 -1.098 -2.703 1.00 0.00 H new ATOM 172 N LEU X 12 -3.085 1.536 0.452 1.00 0.00 N ATOM 173 CA LEU X 12 -4.079 2.417 1.054 1.00 0.00 C ATOM 174 C LEU X 12 -3.467 3.787 1.330 1.00 0.00 C ATOM 175 O LEU X 12 -4.126 4.816 1.175 1.00 0.00 O ATOM 176 CB LEU X 12 -4.620 1.761 2.346 1.00 0.00 C ATOM 177 CG LEU X 12 -4.389 2.635 3.592 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.241 3.907 3.515 1.00 0.00 C ATOM 179 CD2 LEU X 12 -4.804 1.841 4.833 1.00 0.00 C ATOM 0 H LEU X 12 -2.401 1.159 1.107 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.913 2.565 0.368 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -5.687 1.570 2.233 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.136 0.795 2.489 1.00 0.00 H new ATOM 0 HG LEU X 12 -3.336 2.912 3.645 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.068 4.515 4.403 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.967 4.475 2.626 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -6.295 3.636 3.461 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -4.645 2.449 5.724 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -5.858 1.574 4.759 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -4.204 0.933 4.902 1.00 0.00 H new ATOM 191 N THR X 13 -2.206 3.790 1.745 1.00 0.00 N ATOM 192 CA THR X 13 -1.512 5.035 2.048 1.00 0.00 C ATOM 193 C THR X 13 -1.182 5.795 0.767 1.00 0.00 C ATOM 194 O THR X 13 -0.808 6.968 0.809 1.00 0.00 O ATOM 195 CB THR X 13 -0.223 4.736 2.818 1.00 0.00 C ATOM 196 OG1 THR X 13 0.716 4.123 1.947 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.531 3.795 3.985 1.00 0.00 C ATOM 0 H THR X 13 -1.646 2.948 1.879 1.00 0.00 H new ATOM 0 HA THR X 13 -2.166 5.655 2.660 1.00 0.00 H new ATOM 0 HB THR X 13 0.194 5.666 3.205 1.00 0.00 H new ATOM 0 HG1 THR X 13 1.542 3.933 2.438 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.387 3.582 4.533 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.251 4.267 4.653 1.00 0.00 H new ATOM 0 HG23 THR X 13 -0.948 2.864 3.601 1.00 0.00 H new HETATM 205 N DSN X 14 -1.322 5.121 -0.370 1.00 0.00 N HETATM 206 CA DSN X 14 -1.036 5.748 -1.655 1.00 0.00 C HETATM 207 C DSN X 14 0.423 5.534 -2.044 1.00 0.00 C HETATM 208 O DSN X 14 0.932 6.179 -2.960 1.00 0.00 O HETATM 209 CB DSN X 14 -1.945 5.159 -2.735 1.00 0.00 C HETATM 210 OG DSN X 14 -2.166 6.135 -3.745 1.00 0.00 O HETATM 0 HG DSN X 14 -3.047 5.993 -4.150 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -1.487 4.269 -3.167 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.894 4.849 -2.298 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.222 6.818 -1.566 1.00 0.00 H new ATOM 216 N GLU X 15 1.090 4.626 -1.340 1.00 0.00 N ATOM 217 CA GLU X 15 2.491 4.335 -1.619 1.00 0.00 C ATOM 218 C GLU X 15 2.632 3.608 -2.953 1.00 0.00 C ATOM 219 O GLU X 15 3.233 4.130 -3.893 1.00 0.00 O ATOM 220 CB GLU X 15 3.074 3.473 -0.499 1.00 0.00 C ATOM 221 CG GLU X 15 4.036 4.311 0.345 1.00 0.00 C ATOM 222 CD GLU X 15 5.302 4.611 -0.450 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.120 5.372 0.041 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.436 4.074 -1.537 1.00 0.00 O ATOM 0 H GLU X 15 0.686 4.082 -0.577 1.00 0.00 H new ATOM 0 HA GLU X 15 3.037 5.277 -1.675 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.272 3.081 0.127 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.597 2.615 -0.921 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.555 5.242 0.643 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.290 3.776 1.260 1.00 0.00 H new ATOM 231 N ILE X 16 2.073 2.404 -3.031 1.00 0.00 N ATOM 232 CA ILE X 16 2.146 1.620 -4.259 1.00 0.00 C ATOM 233 C ILE X 16 1.157 2.152 -5.292 1.00 0.00 C ATOM 234 O ILE X 16 0.375 1.396 -5.868 1.00 0.00 O ATOM 235 CB ILE X 16 1.837 0.153 -3.963 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.877 -0.395 -2.984 1.00 0.00 C ATOM 237 CG2 ILE X 16 1.888 -0.654 -5.262 1.00 0.00 C ATOM 238 CD1 ILE X 16 2.414 -1.753 -2.459 1.00 0.00 C ATOM 0 H ILE X 16 1.569 1.954 -2.267 1.00 0.00 H new ATOM 0 HA ILE X 16 3.156 1.703 -4.661 1.00 0.00 H new ATOM 0 HB ILE X 16 0.842 0.072 -3.525 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.842 -0.495 -3.480 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.014 0.300 -2.156 1.00 0.00 H new ATOM 0 HG21 ILE X 16 1.667 -1.700 -5.049 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.150 -0.263 -5.963 1.00 0.00 H new ATOM 0 HG23 ILE X 16 2.883 -0.575 -5.701 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.154 -2.145 -1.761 1.00 0.00 H new ATOM 0 HD12 ILE X 16 1.458 -1.639 -1.948 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.299 -2.446 -3.293 1.00 0.00 H new ATOM 250 N ASP X 17 1.199 3.460 -5.518 1.00 0.00 N ATOM 251 CA ASP X 17 0.303 4.088 -6.482 1.00 0.00 C ATOM 252 C ASP X 17 1.026 4.338 -7.802 1.00 0.00 C ATOM 253 O ASP X 17 0.649 5.221 -8.571 1.00 0.00 O ATOM 254 CB ASP X 17 -0.216 5.414 -5.926 1.00 0.00 C ATOM 255 CG ASP X 17 -1.630 5.676 -6.433 1.00 0.00 C ATOM 256 OD1 ASP X 17 -2.484 4.834 -6.208 1.00 0.00 O ATOM 257 OD2 ASP X 17 -1.839 6.713 -7.040 1.00 0.00 O ATOM 0 H ASP X 17 1.839 4.102 -5.051 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.536 3.415 -6.661 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -0.211 5.387 -4.836 1.00 0.00 H new ATOM 0 HB3 ASP X 17 0.444 6.227 -6.228 1.00 0.00 H new ATOM 262 N LEU X 18 2.068 3.554 -8.055 1.00 0.00 N ATOM 263 CA LEU X 18 2.838 3.696 -9.284 1.00 0.00 C ATOM 264 C LEU X 18 2.369 2.706 -10.351 1.00 0.00 C ATOM 265 O LEU X 18 2.256 3.065 -11.523 1.00 0.00 O ATOM 266 CB LEU X 18 4.334 3.492 -9.010 1.00 0.00 C ATOM 267 CG LEU X 18 4.621 3.641 -7.512 1.00 0.00 C ATOM 268 CD1 LEU X 18 6.115 3.445 -7.260 1.00 0.00 C ATOM 269 CD2 LEU X 18 4.207 5.040 -7.051 1.00 0.00 C ATOM 0 H LEU X 18 2.397 2.818 -7.430 1.00 0.00 H new ATOM 0 HA LEU X 18 2.677 4.707 -9.658 1.00 0.00 H new ATOM 0 HB2 LEU X 18 4.642 2.504 -9.351 1.00 0.00 H new ATOM 0 HB3 LEU X 18 4.917 4.220 -9.574 1.00 0.00 H new ATOM 0 HG LEU X 18 4.056 2.893 -6.956 1.00 0.00 H new ATOM 0 HD11 LEU X 18 6.321 3.551 -6.195 1.00 0.00 H new ATOM 0 HD12 LEU X 18 6.412 2.450 -7.590 1.00 0.00 H new ATOM 0 HD13 LEU X 18 6.679 4.195 -7.815 1.00 0.00 H new ATOM 0 HD21 LEU X 18 4.411 5.147 -5.986 1.00 0.00 H new ATOM 0 HD22 LEU X 18 4.773 5.788 -7.606 1.00 0.00 H new ATOM 0 HD23 LEU X 18 3.142 5.183 -7.233 1.00 0.00 H new ATOM 281 N PRO X 19 2.097 1.475 -9.983 1.00 0.00 N ATOM 282 CA PRO X 19 1.638 0.440 -10.947 1.00 0.00 C ATOM 283 C PRO X 19 0.127 0.480 -11.163 1.00 0.00 C ATOM 284 O PRO X 19 -0.347 0.492 -12.299 1.00 0.00 O ATOM 285 CB PRO X 19 2.062 -0.865 -10.280 1.00 0.00 C ATOM 286 CG PRO X 19 2.044 -0.591 -8.809 1.00 0.00 C ATOM 287 CD PRO X 19 2.194 0.925 -8.619 1.00 0.00 C ATOM 0 HA PRO X 19 2.062 0.580 -11.941 1.00 0.00 H new ATOM 0 HB2 PRO X 19 1.380 -1.675 -10.536 1.00 0.00 H new ATOM 0 HB3 PRO X 19 3.056 -1.169 -10.610 1.00 0.00 H new ATOM 0 HG2 PRO X 19 1.113 -0.943 -8.365 1.00 0.00 H new ATOM 0 HG3 PRO X 19 2.855 -1.122 -8.310 1.00 0.00 H new ATOM 0 HD2 PRO X 19 1.412 1.324 -7.973 1.00 0.00 H new ATOM 0 HD3 PRO X 19 3.149 1.175 -8.156 1.00 0.00 H new ATOM 295 N VAL X 20 -0.620 0.499 -10.066 1.00 0.00 N ATOM 296 CA VAL X 20 -2.075 0.534 -10.144 1.00 0.00 C ATOM 297 C VAL X 20 -2.555 1.907 -10.604 1.00 0.00 C ATOM 298 O VAL X 20 -3.566 2.416 -10.118 1.00 0.00 O ATOM 299 CB VAL X 20 -2.675 0.214 -8.775 1.00 0.00 C ATOM 300 CG1 VAL X 20 -2.367 -1.239 -8.410 1.00 0.00 C ATOM 301 CG2 VAL X 20 -2.067 1.145 -7.724 1.00 0.00 C ATOM 0 H VAL X 20 -0.245 0.491 -9.117 1.00 0.00 H new ATOM 0 HA VAL X 20 -2.401 -0.212 -10.869 1.00 0.00 H new ATOM 0 HB VAL X 20 -3.755 0.358 -8.808 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -2.795 -1.467 -7.434 1.00 0.00 H new ATOM 0 HG12 VAL X 20 -2.799 -1.902 -9.160 1.00 0.00 H new ATOM 0 HG13 VAL X 20 -1.287 -1.385 -8.376 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -2.494 0.918 -6.747 1.00 0.00 H new ATOM 0 HG22 VAL X 20 -0.987 1.000 -7.691 1.00 0.00 H new ATOM 0 HG23 VAL X 20 -2.287 2.180 -7.984 1.00 0.00 H new ATOM 311 N LYS X 21 -1.826 2.502 -11.542 1.00 0.00 N ATOM 312 CA LYS X 21 -2.191 3.816 -12.058 1.00 0.00 C ATOM 313 C LYS X 21 -3.088 3.679 -13.284 1.00 0.00 C ATOM 314 O LYS X 21 -4.309 3.814 -13.190 1.00 0.00 O ATOM 315 CB LYS X 21 -0.931 4.601 -12.431 1.00 0.00 C ATOM 316 CG LYS X 21 -1.329 5.899 -13.137 1.00 0.00 C ATOM 317 CD LYS X 21 -0.141 6.862 -13.143 1.00 0.00 C ATOM 318 CE LYS X 21 -0.506 8.117 -13.939 1.00 0.00 C ATOM 319 NZ LYS X 21 0.709 8.961 -14.121 1.00 0.00 N ATOM 0 H LYS X 21 -0.986 2.099 -11.958 1.00 0.00 H new ATOM 0 HA LYS X 21 -2.735 4.352 -11.280 1.00 0.00 H new ATOM 0 HB2 LYS X 21 -0.351 4.825 -11.536 1.00 0.00 H new ATOM 0 HB3 LYS X 21 -0.295 4.001 -13.082 1.00 0.00 H new ATOM 0 HG2 LYS X 21 -1.644 5.688 -14.159 1.00 0.00 H new ATOM 0 HG3 LYS X 21 -2.178 6.356 -12.629 1.00 0.00 H new ATOM 0 HD2 LYS X 21 0.128 7.132 -12.122 1.00 0.00 H new ATOM 0 HD3 LYS X 21 0.730 6.379 -13.585 1.00 0.00 H new ATOM 0 HE2 LYS X 21 -0.917 7.838 -14.909 1.00 0.00 H new ATOM 0 HE3 LYS X 21 -1.278 8.681 -13.416 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 0.461 9.814 -14.662 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 1.082 9.237 -13.190 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 1.432 8.421 -14.638 1.00 0.00 H new ATOM 333 N ARG X 22 -2.477 3.412 -14.433 1.00 0.00 N ATOM 334 CA ARG X 22 -3.231 3.259 -15.672 1.00 0.00 C ATOM 335 C ARG X 22 -3.927 4.565 -16.041 1.00 0.00 C ATOM 336 O ARG X 22 -3.383 5.650 -15.831 1.00 0.00 O ATOM 337 CB ARG X 22 -4.274 2.150 -15.514 1.00 0.00 C ATOM 338 CG ARG X 22 -4.586 1.545 -16.883 1.00 0.00 C ATOM 339 CD ARG X 22 -3.590 0.423 -17.185 1.00 0.00 C ATOM 340 NE ARG X 22 -4.093 -0.849 -16.680 1.00 0.00 N ATOM 341 CZ ARG X 22 -3.265 -1.848 -16.390 1.00 0.00 C ATOM 342 NH1 ARG X 22 -3.739 -2.977 -15.940 1.00 0.00 N ATOM 343 NH2 ARG X 22 -1.980 -1.699 -16.556 1.00 0.00 N ATOM 0 H ARG X 22 -1.468 3.298 -14.533 1.00 0.00 H new ATOM 0 HA ARG X 22 -2.536 2.994 -16.468 1.00 0.00 H new ATOM 0 HB2 ARG X 22 -3.901 1.379 -14.840 1.00 0.00 H new ATOM 0 HB3 ARG X 22 -5.183 2.552 -15.066 1.00 0.00 H new ATOM 0 HG2 ARG X 22 -5.604 1.155 -16.897 1.00 0.00 H new ATOM 0 HG3 ARG X 22 -4.529 2.314 -17.654 1.00 0.00 H new ATOM 0 HD2 ARG X 22 -3.423 0.355 -18.260 1.00 0.00 H new ATOM 0 HD3 ARG X 22 -2.627 0.649 -16.727 1.00 0.00 H new ATOM 0 HE ARG X 22 -5.096 -0.974 -16.547 1.00 0.00 H new ATOM 0 HH11 ARG X 22 -4.744 -3.093 -15.811 1.00 0.00 H new ATOM 0 HH12 ARG X 22 -3.104 -3.744 -15.717 1.00 0.00 H new ATOM 0 HH21 ARG X 22 -1.610 -0.816 -16.908 1.00 0.00 H new ATOM 0 HH22 ARG X 22 -1.345 -2.465 -16.333 1.00 0.00 H new ATOM 357 N ARG X 23 -5.130 4.453 -16.594 1.00 0.00 N ATOM 358 CA ARG X 23 -5.891 5.632 -16.990 1.00 0.00 C ATOM 359 C ARG X 23 -6.684 6.181 -15.807 1.00 0.00 C ATOM 360 O ARG X 23 -6.108 6.642 -14.821 1.00 0.00 O ATOM 361 CB ARG X 23 -6.850 5.278 -18.128 1.00 0.00 C ATOM 362 CG ARG X 23 -6.047 4.950 -19.388 1.00 0.00 C ATOM 363 CD ARG X 23 -6.643 3.716 -20.068 1.00 0.00 C ATOM 364 NE ARG X 23 -6.022 3.509 -21.371 1.00 0.00 N ATOM 365 CZ ARG X 23 -6.397 2.507 -22.160 1.00 0.00 C ATOM 366 NH1 ARG X 23 -5.827 2.342 -23.322 1.00 0.00 N ATOM 367 NH2 ARG X 23 -7.337 1.688 -21.773 1.00 0.00 N ATOM 0 H ARG X 23 -5.596 3.565 -16.777 1.00 0.00 H new ATOM 0 HA ARG X 23 -5.191 6.395 -17.330 1.00 0.00 H new ATOM 0 HB2 ARG X 23 -7.468 4.426 -17.845 1.00 0.00 H new ATOM 0 HB3 ARG X 23 -7.526 6.111 -18.321 1.00 0.00 H new ATOM 0 HG2 ARG X 23 -6.062 5.798 -20.072 1.00 0.00 H new ATOM 0 HG3 ARG X 23 -5.004 4.768 -19.130 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -6.491 2.837 -19.441 1.00 0.00 H new ATOM 0 HD3 ARG X 23 -7.719 3.841 -20.186 1.00 0.00 H new ATOM 0 HE ARG X 23 -5.287 4.144 -21.682 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -5.093 2.982 -23.626 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -6.115 1.573 -23.927 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -7.784 1.817 -20.865 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -7.625 0.919 -22.378 1.00 0.00 H new ATOM 381 N ALA X 24 -8.008 6.127 -15.914 1.00 0.00 N ATOM 382 CA ALA X 24 -8.870 6.621 -14.846 1.00 0.00 C ATOM 383 C ALA X 24 -9.352 5.469 -13.970 1.00 0.00 C ATOM 384 O ALA X 24 -9.233 4.302 -14.342 1.00 0.00 O ATOM 385 CB ALA X 24 -10.076 7.348 -15.442 1.00 0.00 C ATOM 0 H ALA X 24 -8.504 5.750 -16.722 1.00 0.00 H new ATOM 0 HA ALA X 24 -8.294 7.314 -14.232 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -10.714 7.714 -14.638 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -9.733 8.189 -16.044 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -10.642 6.660 -16.070 1.00 0.00 H new TER 391 ALA X 24