USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 hydrogens (0 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 6 SER OG : rot 23:sc= 0.175 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -53:sc= 0.77 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 8.465 5.385 1.022 1.00 0.00 N ATOM 27 CA TRP A 3 7.734 4.934 2.234 1.00 0.00 C ATOM 28 C TRP A 3 7.384 3.433 2.049 1.00 0.00 C ATOM 29 O TRP A 3 6.767 3.024 1.058 1.00 0.00 O ATOM 30 CB TRP A 3 6.469 5.735 2.664 1.00 0.00 C ATOM 31 CG TRP A 3 5.617 6.396 1.578 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.843 7.711 1.174 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.541 5.949 0.837 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.929 8.130 0.190 1.00 0.00 N ATOM 35 CE2 TRP A 3 4.122 7.016 0.000 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.860 4.709 0.811 1.00 0.00 C ATOM 37 CZ2 TRP A 3 3.001 6.852 -0.848 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.752 4.572 -0.025 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.326 5.630 -0.839 1.00 0.00 C ATOM 0 HA TRP A 3 8.419 5.121 3.061 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.824 5.059 3.225 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.790 6.515 3.354 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.629 8.336 1.571 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.873 9.037 -0.274 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.191 3.885 1.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.674 7.657 -1.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.214 3.636 -0.045 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.460 5.498 -1.471 1.00 0.00 H new ATOM 50 N GLY A 4 7.762 2.644 3.058 1.00 0.00 N ATOM 51 CA GLY A 4 7.536 1.184 3.081 1.00 0.00 C ATOM 52 C GLY A 4 6.806 0.679 4.338 1.00 0.00 C ATOM 53 O GLY A 4 7.457 0.249 5.295 1.00 0.00 O ATOM 0 H GLY A 4 8.237 2.995 3.890 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.957 0.903 2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.498 0.677 3.005 1.00 0.00 H new ATOM 68 N SER A 6 4.536 -2.072 6.378 1.00 0.00 N ATOM 69 CA SER A 6 4.383 -3.552 6.374 1.00 0.00 C ATOM 70 C SER A 6 2.923 -4.047 6.144 1.00 0.00 C ATOM 71 O SER A 6 2.027 -3.746 6.941 1.00 0.00 O ATOM 72 CB SER A 6 4.975 -4.122 7.685 1.00 0.00 C ATOM 73 OG SER A 6 4.267 -3.677 8.842 1.00 0.00 O ATOM 0 HA SER A 6 4.936 -3.930 5.514 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.954 -5.211 7.646 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.021 -3.826 7.767 1.00 0.00 H new ATOM 0 HG SER A 6 3.358 -3.414 8.588 1.00 0.00 H new ATOM 79 N GLY A 7 2.699 -4.803 5.051 1.00 0.00 N ATOM 80 CA GLY A 7 1.366 -5.349 4.713 1.00 0.00 C ATOM 81 C GLY A 7 0.570 -4.495 3.710 1.00 0.00 C ATOM 82 O GLY A 7 0.522 -4.817 2.520 1.00 0.00 O ATOM 0 H GLY A 7 3.428 -5.052 4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.490 -6.351 4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.784 -5.450 5.629 1.00 0.00 H new ATOM 86 N LYS A 8 -0.060 -3.423 4.215 1.00 0.00 N ATOM 87 CA LYS A 8 -0.881 -2.496 3.410 1.00 0.00 C ATOM 88 C LYS A 8 -0.071 -1.187 3.195 1.00 0.00 C ATOM 89 O LYS A 8 0.097 -0.369 4.106 1.00 0.00 O ATOM 90 CB LYS A 8 -2.210 -2.286 4.180 1.00 0.00 C ATOM 91 CG LYS A 8 -3.309 -1.561 3.375 1.00 0.00 C ATOM 92 CD LYS A 8 -4.534 -1.168 4.222 1.00 0.00 C ATOM 93 CE LYS A 8 -5.415 -2.354 4.663 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.603 -1.885 5.404 1.00 0.00 N ATOM 0 H LYS A 8 -0.015 -3.170 5.202 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.122 -2.880 2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.590 -3.258 4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.004 -1.715 5.085 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.886 -0.663 2.925 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.634 -2.205 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.190 -0.637 5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.146 -0.470 3.650 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.729 -2.923 3.788 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.834 -3.029 5.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.179 -2.702 5.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.300 -1.362 6.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.168 -1.259 4.795 1.00 0.00 H new ATOM 108 N LEU A 9 0.415 -1.021 1.958 1.00 0.00 N ATOM 109 CA LEU A 9 1.213 0.165 1.531 1.00 0.00 C ATOM 110 C LEU A 9 0.289 1.394 1.259 1.00 0.00 C ATOM 111 O LEU A 9 -0.159 1.622 0.130 1.00 0.00 O ATOM 112 CB LEU A 9 2.056 -0.213 0.272 1.00 0.00 C ATOM 113 CG LEU A 9 3.320 -1.086 0.515 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.765 -1.797 -0.778 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.487 -0.247 1.067 1.00 0.00 C ATOM 0 H LEU A 9 0.272 -1.702 1.212 1.00 0.00 H new ATOM 0 HA LEU A 9 1.891 0.454 2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.407 -0.741 -0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.368 0.709 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 9 3.048 -1.837 1.256 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.651 -2.399 -0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.961 -2.442 -1.134 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.998 -1.054 -1.540 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.354 -0.889 1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.741 0.537 0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.193 0.206 2.014 1.00 0.00 H new ATOM 127 N ILE A 10 0.002 2.178 2.317 1.00 0.00 N ATOM 128 CA ILE A 10 -0.865 3.385 2.233 1.00 0.00 C ATOM 129 C ILE A 10 -0.450 4.383 3.360 1.00 0.00 C ATOM 130 O ILE A 10 -1.085 4.464 4.416 1.00 0.00 O ATOM 131 CB ILE A 10 -2.396 3.007 2.159 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.324 4.193 1.777 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.965 2.294 3.414 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.096 4.755 0.366 1.00 0.00 C ATOM 0 H ILE A 10 0.361 1.999 3.255 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.709 3.914 1.293 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.404 2.282 1.345 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.361 3.867 1.861 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.182 4.996 2.501 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.022 2.078 3.262 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.425 1.362 3.579 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.848 2.940 4.284 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.787 5.579 0.186 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.071 5.116 0.279 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.268 3.970 -0.370 1.00 0.00 H new ATOM 146 N GLU A 11 0.637 5.143 3.130 1.00 0.00 N ATOM 147 CA GLU A 11 1.148 6.149 4.103 1.00 0.00 C ATOM 148 C GLU A 11 1.783 7.339 3.301 1.00 0.00 C ATOM 149 O GLU A 11 3.005 7.515 3.329 1.00 0.00 O ATOM 150 CB GLU A 11 2.058 5.501 5.192 1.00 0.00 C ATOM 151 CG GLU A 11 3.336 4.742 4.752 1.00 0.00 C ATOM 152 CD GLU A 11 3.229 3.221 4.525 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.362 2.769 3.386 1.00 0.00 O ATOM 0 H GLU A 11 1.188 5.084 2.274 1.00 0.00 H new ATOM 0 HA GLU A 11 0.333 6.569 4.692 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.365 6.292 5.877 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.443 4.805 5.763 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.691 5.194 3.826 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.104 4.914 5.506 1.00 0.00 H new ATOM 160 N THR A 12 0.975 8.185 2.605 1.00 0.00 N ATOM 161 CA THR A 12 1.510 9.337 1.802 1.00 0.00 C ATOM 162 C THR A 12 1.803 10.586 2.715 1.00 0.00 C ATOM 163 O THR A 12 1.090 11.593 2.644 1.00 0.00 O ATOM 164 CB THR A 12 0.588 9.663 0.575 1.00 0.00 C ATOM 165 OG1 THR A 12 0.247 8.474 -0.135 1.00 0.00 O ATOM 166 CG2 THR A 12 1.221 10.620 -0.463 1.00 0.00 C ATOM 0 H THR A 12 -0.041 8.098 2.579 1.00 0.00 H new ATOM 0 HA THR A 12 2.470 9.040 1.381 1.00 0.00 H new ATOM 0 HB THR A 12 -0.281 10.148 1.019 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.065 7.987 -0.370 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.517 10.791 -1.277 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.460 11.569 0.016 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.133 10.174 -0.860 1.00 0.00 H new