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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 6.239 6.640 4.599 1.00 0.00 N ATOM 27 CA TRP A 3 5.909 6.854 6.046 1.00 0.00 C ATOM 28 C TRP A 3 5.826 5.551 6.914 1.00 0.00 C ATOM 29 O TRP A 3 5.100 5.521 7.914 1.00 0.00 O ATOM 30 CB TRP A 3 4.583 7.676 6.125 1.00 0.00 C ATOM 31 CG TRP A 3 4.535 8.990 5.328 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.369 10.103 5.534 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.866 9.242 4.145 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.189 11.086 4.542 1.00 0.00 N ATOM 35 CE2 TRP A 3 4.258 10.523 3.684 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.041 8.410 3.346 1.00 0.00 C ATOM 37 CZ2 TRP A 3 3.796 10.997 2.434 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.596 8.901 2.120 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.964 10.177 1.672 1.00 0.00 C ATOM 0 HA TRP A 3 6.742 7.401 6.487 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.768 7.040 5.781 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.388 7.906 7.172 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.065 10.193 6.355 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.639 11.999 4.472 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.765 7.421 3.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.082 11.975 2.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.956 8.287 1.504 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.597 10.531 0.720 1.00 0.00 H new ATOM 50 N GLY A 4 6.594 4.494 6.580 1.00 0.00 N ATOM 51 CA GLY A 4 6.581 3.212 7.330 1.00 0.00 C ATOM 52 C GLY A 4 5.320 2.372 7.035 1.00 0.00 C ATOM 53 O GLY A 4 4.314 2.519 7.734 1.00 0.00 O ATOM 0 H GLY A 4 7.238 4.500 5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.468 2.634 7.072 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.635 3.419 8.399 1.00 0.00 H new ATOM 68 N SER A 6 4.127 -1.816 5.676 1.00 0.00 N ATOM 69 CA SER A 6 4.444 -3.225 5.319 1.00 0.00 C ATOM 70 C SER A 6 3.121 -4.034 5.456 1.00 0.00 C ATOM 71 O SER A 6 2.507 -4.053 6.530 1.00 0.00 O ATOM 72 CB SER A 6 5.565 -3.771 6.234 1.00 0.00 C ATOM 73 OG SER A 6 5.929 -5.095 5.858 1.00 0.00 O ATOM 0 HA SER A 6 4.819 -3.308 4.299 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.437 -3.120 6.176 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.230 -3.763 7.271 1.00 0.00 H new ATOM 0 HG SER A 6 6.640 -5.419 6.449 1.00 0.00 H new ATOM 79 N GLY A 7 2.690 -4.710 4.374 1.00 0.00 N ATOM 80 CA GLY A 7 1.418 -5.483 4.369 1.00 0.00 C ATOM 81 C GLY A 7 0.302 -4.625 3.743 1.00 0.00 C ATOM 82 O GLY A 7 -0.040 -4.810 2.572 1.00 0.00 O ATOM 0 H GLY A 7 3.198 -4.741 3.490 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.543 -6.406 3.804 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.147 -5.766 5.386 1.00 0.00 H new ATOM 86 N LYS A 8 -0.256 -3.688 4.537 1.00 0.00 N ATOM 87 CA LYS A 8 -1.287 -2.729 4.078 1.00 0.00 C ATOM 88 C LYS A 8 -0.432 -1.492 3.682 1.00 0.00 C ATOM 89 O LYS A 8 -0.001 -0.695 4.525 1.00 0.00 O ATOM 90 CB LYS A 8 -2.321 -2.526 5.217 1.00 0.00 C ATOM 91 CG LYS A 8 -3.674 -1.899 4.800 1.00 0.00 C ATOM 92 CD LYS A 8 -3.909 -0.434 5.230 1.00 0.00 C ATOM 93 CE LYS A 8 -3.189 0.677 4.444 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.577 0.740 3.017 1.00 0.00 N ATOM 0 H LYS A 8 -0.004 -3.573 5.519 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.908 -3.027 3.233 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.518 -3.493 5.679 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.870 -1.894 5.982 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.757 -1.955 3.715 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.476 -2.510 5.213 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.980 -0.239 5.178 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.619 -0.343 6.277 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.401 1.638 4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.113 0.520 4.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.055 1.509 2.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.350 -0.164 2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.599 0.920 2.943 1.00 0.00 H new ATOM 108 N LEU A 9 -0.164 -1.391 2.372 1.00 0.00 N ATOM 109 CA LEU A 9 0.701 -0.331 1.800 1.00 0.00 C ATOM 110 C LEU A 9 0.007 1.049 1.623 1.00 0.00 C ATOM 111 O LEU A 9 -0.848 1.237 0.752 1.00 0.00 O ATOM 112 CB LEU A 9 1.339 -0.818 0.463 1.00 0.00 C ATOM 113 CG LEU A 9 2.418 -1.942 0.539 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.774 -2.435 -0.877 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.705 -1.502 1.268 1.00 0.00 C ATOM 0 H LEU A 9 -0.536 -2.036 1.675 1.00 0.00 H new ATOM 0 HA LEU A 9 1.483 -0.155 2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.535 -1.169 -0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.789 0.045 -0.028 1.00 0.00 H new ATOM 0 HG LEU A 9 1.978 -2.750 1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.528 -3.219 -0.810 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.880 -2.831 -1.360 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.166 -1.604 -1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.414 -2.330 1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.149 -0.655 0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.463 -1.210 2.290 1.00 0.00 H new ATOM 127 N ILE A 10 0.407 1.996 2.486 1.00 0.00 N ATOM 128 CA ILE A 10 -0.061 3.415 2.458 1.00 0.00 C ATOM 129 C ILE A 10 1.190 4.330 2.200 1.00 0.00 C ATOM 130 O ILE A 10 1.533 5.203 3.001 1.00 0.00 O ATOM 131 CB ILE A 10 -0.944 3.742 3.720 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.639 5.132 3.680 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.226 3.567 5.086 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.638 5.341 2.530 1.00 0.00 C ATOM 0 H ILE A 10 1.072 1.809 3.236 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.748 3.615 1.636 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.715 2.974 3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.162 5.284 4.624 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.870 5.901 3.614 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.915 3.815 5.894 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.103 2.533 5.194 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.639 4.229 5.130 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.064 6.342 2.596 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.123 5.228 1.576 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.435 4.601 2.602 1.00 0.00 H new ATOM 146 N GLU A 11 1.859 4.121 1.045 1.00 0.00 N ATOM 147 CA GLU A 11 3.085 4.862 0.635 1.00 0.00 C ATOM 148 C GLU A 11 2.821 5.638 -0.703 1.00 0.00 C ATOM 149 O GLU A 11 3.522 5.429 -1.699 1.00 0.00 O ATOM 150 CB GLU A 11 4.232 3.796 0.550 1.00 0.00 C ATOM 151 CG GLU A 11 5.059 3.497 1.829 1.00 0.00 C ATOM 152 CD GLU A 11 4.327 3.127 3.133 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.161 4.007 3.983 1.00 0.00 O ATOM 0 H GLU A 11 1.564 3.426 0.359 1.00 0.00 H new ATOM 0 HA GLU A 11 3.378 5.632 1.348 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.789 2.858 0.214 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.926 4.117 -0.227 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.741 2.680 1.594 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.671 4.375 2.035 1.00 0.00 H new ATOM 160 N THR A 12 1.818 6.549 -0.732 1.00 0.00 N ATOM 161 CA THR A 12 1.466 7.347 -1.942 1.00 0.00 C ATOM 162 C THR A 12 1.136 8.802 -1.484 1.00 0.00 C ATOM 163 O THR A 12 1.988 9.680 -1.648 1.00 0.00 O ATOM 164 CB THR A 12 0.371 6.640 -2.810 1.00 0.00 C ATOM 165 OG1 THR A 12 0.805 5.339 -3.195 1.00 0.00 O ATOM 166 CG2 THR A 12 0.016 7.383 -4.110 1.00 0.00 C ATOM 0 H THR A 12 1.230 6.754 0.076 1.00 0.00 H new ATOM 0 HA THR A 12 2.309 7.415 -2.630 1.00 0.00 H new ATOM 0 HB THR A 12 -0.511 6.616 -2.170 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.110 4.909 -3.735 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.749 6.826 -4.650 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.361 8.377 -3.870 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.906 7.473 -4.732 1.00 0.00 H new