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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 93:sc= 0.00162 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 6.913 3.118 0.540 1.00 0.00 N ATOM 27 CA TRP A 3 5.712 3.145 1.433 1.00 0.00 C ATOM 28 C TRP A 3 5.985 3.143 2.971 1.00 0.00 C ATOM 29 O TRP A 3 5.213 3.744 3.723 1.00 0.00 O ATOM 30 CB TRP A 3 4.710 2.013 1.064 1.00 0.00 C ATOM 31 CG TRP A 3 3.982 2.140 -0.283 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.033 1.211 -1.343 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.042 3.080 -0.665 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.126 1.535 -2.369 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.514 2.692 -1.920 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.582 4.257 -0.028 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.496 3.466 -2.531 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.611 5.027 -0.666 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.064 4.630 -1.892 1.00 0.00 C ATOM 0 HA TRP A 3 5.275 4.124 1.235 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.251 1.067 1.069 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.959 1.955 1.851 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.689 0.354 -1.365 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.959 1.033 -3.241 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.975 4.553 0.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.063 3.162 -3.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.275 5.945 -0.207 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.295 5.234 -2.351 1.00 0.00 H new ATOM 50 N GLY A 4 7.045 2.458 3.423 1.00 0.00 N ATOM 51 CA GLY A 4 7.416 2.375 4.855 1.00 0.00 C ATOM 52 C GLY A 4 6.862 1.124 5.566 1.00 0.00 C ATOM 53 O GLY A 4 7.604 0.179 5.845 1.00 0.00 O ATOM 0 H GLY A 4 7.675 1.942 2.809 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.503 2.380 4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.052 3.265 5.368 1.00 0.00 H new ATOM 68 N SER A 6 4.914 -2.380 5.973 1.00 0.00 N ATOM 69 CA SER A 6 4.663 -3.617 5.183 1.00 0.00 C ATOM 70 C SER A 6 3.224 -4.163 5.429 1.00 0.00 C ATOM 71 O SER A 6 2.715 -4.135 6.557 1.00 0.00 O ATOM 72 CB SER A 6 5.748 -4.651 5.557 1.00 0.00 C ATOM 73 OG SER A 6 5.658 -5.809 4.733 1.00 0.00 O ATOM 0 HA SER A 6 4.723 -3.400 4.116 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.735 -4.201 5.451 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.638 -4.936 6.603 1.00 0.00 H new ATOM 0 HG SER A 6 6.356 -6.447 4.988 1.00 0.00 H new ATOM 79 N GLY A 7 2.582 -4.680 4.365 1.00 0.00 N ATOM 80 CA GLY A 7 1.193 -5.203 4.446 1.00 0.00 C ATOM 81 C GLY A 7 0.193 -4.150 3.928 1.00 0.00 C ATOM 82 O GLY A 7 -0.372 -4.309 2.844 1.00 0.00 O ATOM 0 H GLY A 7 2.998 -4.750 3.436 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.106 -6.117 3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.955 -5.464 5.477 1.00 0.00 H new ATOM 86 N LYS A 8 -0.012 -3.080 4.722 1.00 0.00 N ATOM 87 CA LYS A 8 -0.891 -1.944 4.360 1.00 0.00 C ATOM 88 C LYS A 8 0.011 -0.953 3.564 1.00 0.00 C ATOM 89 O LYS A 8 0.673 -0.078 4.136 1.00 0.00 O ATOM 90 CB LYS A 8 -1.472 -1.352 5.670 1.00 0.00 C ATOM 91 CG LYS A 8 -2.510 -0.226 5.461 1.00 0.00 C ATOM 92 CD LYS A 8 -2.974 0.443 6.771 1.00 0.00 C ATOM 93 CE LYS A 8 -1.956 1.441 7.357 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.463 2.062 8.598 1.00 0.00 N ATOM 0 H LYS A 8 0.428 -2.977 5.636 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.746 -2.213 3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.937 -2.155 6.242 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.651 -0.965 6.274 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.081 0.534 4.808 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.379 -0.636 4.946 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.914 0.963 6.589 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.176 -0.331 7.511 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.017 0.927 7.563 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.740 2.217 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.755 2.728 8.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.346 2.573 8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.646 1.323 9.307 1.00 0.00 H new ATOM 108 N LEU A 9 0.022 -1.125 2.232 1.00 0.00 N ATOM 109 CA LEU A 9 0.854 -0.294 1.312 1.00 0.00 C ATOM 110 C LEU A 9 0.169 1.043 0.871 1.00 0.00 C ATOM 111 O LEU A 9 -0.050 1.313 -0.314 1.00 0.00 O ATOM 112 CB LEU A 9 1.341 -1.175 0.120 1.00 0.00 C ATOM 113 CG LEU A 9 2.304 -2.365 0.419 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.576 -3.164 -0.870 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.644 -1.939 1.052 1.00 0.00 C ATOM 0 H LEU A 9 -0.536 -1.833 1.755 1.00 0.00 H new ATOM 0 HA LEU A 9 1.730 0.049 1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.458 -1.579 -0.376 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.837 -0.519 -0.596 1.00 0.00 H new ATOM 0 HG LEU A 9 1.794 -2.986 1.155 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.249 -3.992 -0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.637 -3.554 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.035 -2.511 -1.613 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.259 -2.821 1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.167 -1.263 0.376 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.455 -1.432 1.998 1.00 0.00 H new ATOM 127 N ILE A 10 -0.142 1.888 1.871 1.00 0.00 N ATOM 128 CA ILE A 10 -0.763 3.229 1.687 1.00 0.00 C ATOM 129 C ILE A 10 -0.384 4.087 2.942 1.00 0.00 C ATOM 130 O ILE A 10 -1.249 4.468 3.738 1.00 0.00 O ATOM 131 CB ILE A 10 -2.288 3.163 1.293 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.932 4.541 0.966 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.192 2.401 2.296 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.210 5.366 -0.109 1.00 0.00 C ATOM 0 H ILE A 10 0.031 1.661 2.850 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.363 3.741 0.812 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.248 2.579 0.373 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.960 4.375 0.644 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.976 5.129 1.883 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.221 2.410 1.938 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.848 1.370 2.385 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.143 2.886 3.271 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.739 6.307 -0.262 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.190 5.571 0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.188 4.806 -1.044 1.00 0.00 H new ATOM 146 N GLU A 11 0.925 4.393 3.104 1.00 0.00 N ATOM 147 CA GLU A 11 1.440 5.164 4.278 1.00 0.00 C ATOM 148 C GLU A 11 2.454 6.330 4.014 1.00 0.00 C ATOM 149 O GLU A 11 2.552 7.179 4.907 1.00 0.00 O ATOM 150 CB GLU A 11 2.067 4.170 5.301 1.00 0.00 C ATOM 151 CG GLU A 11 1.092 3.171 5.981 1.00 0.00 C ATOM 152 CD GLU A 11 1.786 2.233 6.983 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.599 2.382 8.193 1.00 0.00 O ATOM 0 H GLU A 11 1.650 4.121 2.440 1.00 0.00 H new ATOM 0 HA GLU A 11 0.554 5.679 4.651 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.841 3.597 4.790 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.561 4.749 6.081 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.311 3.730 6.497 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.601 2.573 5.213 1.00 0.00 H new ATOM 160 N THR A 12 3.221 6.416 2.897 1.00 0.00 N ATOM 161 CA THR A 12 4.212 7.512 2.678 1.00 0.00 C ATOM 162 C THR A 12 4.207 7.941 1.177 1.00 0.00 C ATOM 163 O THR A 12 3.517 8.911 0.846 1.00 0.00 O ATOM 164 CB THR A 12 5.613 7.139 3.277 1.00 0.00 C ATOM 165 OG1 THR A 12 5.504 6.829 4.662 1.00 0.00 O ATOM 166 CG2 THR A 12 6.681 8.242 3.163 1.00 0.00 C ATOM 0 H THR A 12 3.175 5.742 2.132 1.00 0.00 H new ATOM 0 HA THR A 12 3.922 8.404 3.233 1.00 0.00 H new ATOM 0 HB THR A 12 5.933 6.286 2.678 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.373 5.864 4.772 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.614 7.892 3.604 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.844 8.483 2.113 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.342 9.133 3.692 1.00 0.00 H new