USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (2 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 Single : A 1 ILE N :NH3+ 178:sc= -0.143 (180deg=-0.161) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.887 2.971 11.133 1.00 0.00 N ATOM 2 CA ILE A 1 13.119 2.556 10.386 1.00 0.00 C ATOM 3 C ILE A 1 13.912 1.489 11.095 1.00 0.00 C ATOM 4 O ILE A 1 14.226 1.627 12.268 1.00 0.00 O ATOM 5 CB ILE A 1 13.996 3.729 9.916 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.275 4.850 10.953 1.00 0.00 C ATOM 7 CG2 ILE A 1 13.363 4.326 8.637 1.00 0.00 C ATOM 8 CD1 ILE A 1 15.450 4.586 11.908 1.00 0.00 C ATOM 0 H1 ILE A 1 11.404 3.730 10.611 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.248 2.156 11.229 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.153 3.315 12.078 1.00 0.00 H new ATOM 0 HA ILE A 1 12.740 2.099 9.472 1.00 0.00 H new ATOM 0 HB ILE A 1 14.983 3.303 9.735 1.00 0.00 H new ATOM 0 HG12 ILE A 1 14.467 5.779 10.416 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.374 5.005 11.547 1.00 0.00 H new ATOM 0 HG21 ILE A 1 13.970 5.161 8.286 1.00 0.00 H new ATOM 0 HG22 ILE A 1 13.317 3.560 7.863 1.00 0.00 H new ATOM 0 HG23 ILE A 1 12.356 4.678 8.860 1.00 0.00 H new ATOM 0 HD11 ILE A 1 15.560 5.428 12.591 1.00 0.00 H new ATOM 0 HD12 ILE A 1 15.257 3.678 12.480 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.367 4.464 11.332 1.00 0.00 H new ATOM 22 N LEU A 2 14.244 0.379 10.404 1.00 0.00 N ATOM 23 CA LEU A 2 15.064 -0.667 10.985 1.00 0.00 C ATOM 24 C LEU A 2 16.284 -0.959 10.129 1.00 0.00 C ATOM 25 O LEU A 2 17.395 -1.095 10.631 1.00 0.00 O ATOM 26 CB LEU A 2 14.268 -1.977 11.257 1.00 0.00 C ATOM 27 CG LEU A 2 13.510 -2.621 10.070 1.00 0.00 C ATOM 28 CD1 LEU A 2 13.367 -4.134 10.276 1.00 0.00 C ATOM 29 CD2 LEU A 2 12.113 -2.019 9.879 1.00 0.00 C ATOM 0 H LEU A 2 13.950 0.198 9.444 1.00 0.00 H new ATOM 0 HA LEU A 2 15.398 -0.285 11.950 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.965 -2.717 11.650 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.544 -1.771 12.045 1.00 0.00 H new ATOM 0 HG LEU A 2 14.102 -2.416 9.178 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.832 -4.567 9.431 1.00 0.00 H new ATOM 0 HD12 LEU A 2 14.356 -4.586 10.349 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.811 -4.325 11.194 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.621 -2.503 9.035 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.523 -2.176 10.782 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.201 -0.950 9.684 1.00 0.00 H new ATOM 41 N GLY A 3 16.131 -0.965 8.787 1.00 0.00 N ATOM 42 CA GLY A 3 17.223 -1.306 7.873 1.00 0.00 C ATOM 43 C GLY A 3 18.240 -0.210 7.740 1.00 0.00 C ATOM 44 O GLY A 3 19.347 -0.419 7.279 1.00 0.00 O ATOM 0 H GLY A 3 15.254 -0.735 8.319 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.717 -2.211 8.227 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.810 -1.532 6.890 1.00 0.00 H new ATOM 48 N THR A 4 17.882 1.005 8.191 1.00 0.00 N ATOM 49 CA THR A 4 18.771 2.159 8.212 1.00 0.00 C ATOM 50 C THR A 4 19.894 2.004 9.216 1.00 0.00 C ATOM 51 O THR A 4 21.066 2.063 8.864 1.00 0.00 O ATOM 52 CB THR A 4 18.000 3.438 8.530 1.00 0.00 C ATOM 53 OG1 THR A 4 16.857 3.510 7.703 1.00 0.00 O ATOM 54 CG2 THR A 4 18.847 4.678 8.239 1.00 0.00 C ATOM 0 H THR A 4 16.951 1.206 8.555 1.00 0.00 H new ATOM 0 HA THR A 4 19.206 2.225 7.215 1.00 0.00 H new ATOM 0 HB THR A 4 17.732 3.412 9.586 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.358 4.329 7.905 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.273 5.574 8.474 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.749 4.654 8.850 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.123 4.691 7.185 1.00 0.00 H new ATOM 62 N ILE A 5 19.577 1.734 10.505 1.00 0.00 N ATOM 63 CA ILE A 5 20.556 1.599 11.581 1.00 0.00 C ATOM 64 C ILE A 5 21.358 0.317 11.395 1.00 0.00 C ATOM 65 O ILE A 5 22.569 0.266 11.595 1.00 0.00 O ATOM 66 CB ILE A 5 19.915 1.709 12.969 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.985 2.943 13.096 1.00 0.00 C ATOM 68 CG2 ILE A 5 21.026 1.803 14.046 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.854 2.712 14.099 1.00 0.00 C ATOM 0 H ILE A 5 18.615 1.604 10.819 1.00 0.00 H new ATOM 0 HA ILE A 5 21.251 2.437 11.523 1.00 0.00 H new ATOM 0 HB ILE A 5 19.307 0.817 13.116 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.572 3.808 13.405 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.561 3.178 12.120 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.570 1.881 15.033 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.650 0.910 14.004 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.640 2.684 13.859 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.229 3.603 14.154 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.250 1.864 13.777 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.276 2.504 15.082 1.00 0.00 H new ATOM 81 N LEU A 6 20.688 -0.750 10.908 1.00 0.00 N ATOM 82 CA LEU A 6 21.312 -1.998 10.512 1.00 0.00 C ATOM 83 C LEU A 6 22.215 -1.902 9.283 1.00 0.00 C ATOM 84 O LEU A 6 23.129 -2.705 9.142 1.00 0.00 O ATOM 85 CB LEU A 6 20.217 -3.067 10.270 1.00 0.00 C ATOM 86 CG LEU A 6 19.888 -3.887 11.529 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.434 -4.387 11.487 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.852 -5.066 11.685 1.00 0.00 C ATOM 0 H LEU A 6 19.676 -0.751 10.783 1.00 0.00 H new ATOM 0 HA LEU A 6 21.967 -2.278 11.337 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.310 -2.577 9.916 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.544 -3.742 9.479 1.00 0.00 H new ATOM 0 HG LEU A 6 20.006 -3.234 12.394 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.222 -4.965 12.387 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.757 -3.534 11.435 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.291 -5.017 10.609 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.597 -5.629 12.583 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.774 -5.717 10.814 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.873 -4.693 11.769 1.00 0.00 H new ATOM 100 N GLY A 7 21.976 -0.964 8.344 1.00 0.00 N ATOM 101 CA GLY A 7 22.788 -0.838 7.131 1.00 0.00 C ATOM 102 C GLY A 7 24.006 0.012 7.316 1.00 0.00 C ATOM 103 O GLY A 7 25.032 -0.204 6.680 1.00 0.00 O ATOM 0 H GLY A 7 21.221 -0.282 8.410 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.094 -1.831 6.803 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.176 -0.414 6.335 1.00 0.00 H new ATOM 107 N LEU A 8 23.940 0.986 8.230 1.00 0.00 N ATOM 108 CA LEU A 8 25.041 1.894 8.530 1.00 0.00 C ATOM 109 C LEU A 8 26.142 1.243 9.324 1.00 0.00 C ATOM 110 O LEU A 8 27.278 1.677 9.317 1.00 0.00 O ATOM 111 CB LEU A 8 24.490 3.063 9.379 1.00 0.00 C ATOM 112 CG LEU A 8 23.561 3.983 8.570 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.590 4.683 9.517 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.400 4.933 7.703 1.00 0.00 C ATOM 0 H LEU A 8 23.105 1.164 8.788 1.00 0.00 H new ATOM 0 HA LEU A 8 25.457 2.221 7.577 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.946 2.663 10.235 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.322 3.646 9.774 1.00 0.00 H new ATOM 0 HG LEU A 8 22.947 3.411 7.875 1.00 0.00 H new ATOM 0 HD11 LEU A 8 21.931 5.336 8.945 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.995 3.937 10.044 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.150 5.276 10.239 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.738 5.583 7.131 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.041 5.539 8.343 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.017 4.351 7.019 1.00 0.00 H new ATOM 126 N LEU A 9 25.802 0.153 10.047 1.00 0.00 N ATOM 127 CA LEU A 9 26.738 -0.488 10.931 1.00 0.00 C ATOM 128 C LEU A 9 27.551 -1.572 10.259 1.00 0.00 C ATOM 129 O LEU A 9 28.591 -2.027 10.742 1.00 0.00 O ATOM 130 CB LEU A 9 25.936 -1.104 12.087 1.00 0.00 C ATOM 131 CG LEU A 9 26.794 -1.211 13.347 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.907 0.177 13.998 1.00 0.00 C ATOM 133 CD2 LEU A 9 26.241 -2.274 14.298 1.00 0.00 C ATOM 0 H LEU A 9 24.881 -0.284 10.020 1.00 0.00 H new ATOM 0 HA LEU A 9 27.449 0.264 11.274 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.057 -0.493 12.291 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.578 -2.093 11.801 1.00 0.00 H new ATOM 0 HG LEU A 9 27.800 -1.540 13.086 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.518 0.108 14.898 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.371 0.871 13.297 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.913 0.537 14.261 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.870 -2.330 15.186 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.225 -2.009 14.589 1.00 0.00 H new ATOM 0 HD23 LEU A 9 26.234 -3.242 13.797 1.00 0.00 H new ATOM 145 N LYS A 10 27.105 -2.009 9.073 1.00 0.00 N ATOM 146 CA LYS A 10 27.761 -3.060 8.332 1.00 0.00 C ATOM 147 C LYS A 10 28.706 -2.468 7.305 1.00 0.00 C ATOM 148 O LYS A 10 29.308 -3.188 6.516 1.00 0.00 O ATOM 149 CB LYS A 10 26.665 -3.881 7.614 1.00 0.00 C ATOM 150 CG LYS A 10 25.791 -4.663 8.602 1.00 0.00 C ATOM 151 CD LYS A 10 24.544 -5.233 7.919 1.00 0.00 C ATOM 152 CE LYS A 10 23.560 -5.785 8.934 1.00 0.00 C ATOM 153 NZ LYS A 10 22.315 -6.135 8.235 1.00 0.00 N ATOM 0 H LYS A 10 26.276 -1.634 8.612 1.00 0.00 H new ATOM 0 HA LYS A 10 28.340 -3.691 9.006 1.00 0.00 H new ATOM 0 HB2 LYS A 10 26.037 -3.211 7.026 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.132 -4.575 6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.372 -5.476 9.039 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.492 -4.009 9.421 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.062 -4.453 7.329 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.836 -6.022 7.226 1.00 0.00 H new ATOM 0 HE2 LYS A 10 23.977 -6.663 9.427 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.363 -5.046 9.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.629 -6.516 8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 21.920 -5.286 7.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.515 -6.852 7.509 1.00 0.00 H new ATOM 167 N GLY A 11 28.826 -1.129 7.305 1.00 0.00 N ATOM 168 CA GLY A 11 29.607 -0.347 6.361 1.00 0.00 C ATOM 169 C GLY A 11 30.822 0.326 6.924 1.00 0.00 C ATOM 170 O GLY A 11 31.335 1.263 6.318 1.00 0.00 O ATOM 0 H GLY A 11 28.356 -0.547 7.998 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.921 -1.001 5.547 1.00 0.00 H new ATOM 0 HA3 GLY A 11 28.961 0.415 5.926 1.00 0.00 H new ATOM 174 N LEU A 12 31.241 -0.088 8.123 1.00 0.00 N ATOM 175 CA LEU A 12 32.263 0.583 8.895 1.00 0.00 C ATOM 176 C LEU A 12 33.704 0.017 8.678 1.00 0.00 C ATOM 177 O LEU A 12 33.885 -1.022 8.000 1.00 0.00 O ATOM 178 CB LEU A 12 31.904 0.459 10.405 1.00 0.00 C ATOM 179 CG LEU A 12 30.642 1.229 10.856 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.216 0.777 12.266 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.825 2.748 10.822 1.00 0.00 C ATOM 0 H LEU A 12 30.865 -0.917 8.584 1.00 0.00 H new ATOM 0 HA LEU A 12 32.281 1.619 8.555 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.768 -0.596 10.643 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.752 0.811 10.992 1.00 0.00 H new ATOM 0 HG LEU A 12 29.856 0.989 10.140 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.326 1.327 12.571 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.996 -0.291 12.255 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.024 0.974 12.971 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.905 3.233 11.149 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.641 3.031 11.487 1.00 0.00 H new ATOM 0 HD23 LEU A 12 31.060 3.064 9.805 1.00 0.00 H new HETATM 193 N NH2 A 13 34.817 0.727 9.322 1.00 0.00 N TER 196 NH2 A 13