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 6.935 3.071 0.534 1.00 0.00 N ATOM 27 CA TRP A 3 5.732 3.108 1.423 1.00 0.00 C ATOM 28 C TRP A 3 5.995 3.110 2.962 1.00 0.00 C ATOM 29 O TRP A 3 5.210 3.700 3.709 1.00 0.00 O ATOM 30 CB TRP A 3 4.727 1.978 1.054 1.00 0.00 C ATOM 31 CG TRP A 3 3.998 2.108 -0.290 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.048 1.183 -1.354 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.058 3.050 -0.669 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.142 1.513 -2.380 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.530 2.669 -1.926 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.602 4.226 -0.029 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.521 3.451 -2.539 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.636 5.005 -0.667 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.093 4.616 -1.897 1.00 0.00 C ATOM 0 HA TRP A 3 5.304 4.090 1.221 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.266 1.031 1.057 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.977 1.921 1.843 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.703 0.325 -1.379 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.975 1.016 -3.255 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.994 4.515 0.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.091 3.153 -3.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.302 5.922 -0.205 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.330 5.227 -2.358 1.00 0.00 H new ATOM 50 N GLY A 4 7.060 2.439 3.422 1.00 0.00 N ATOM 51 CA GLY A 4 7.423 2.362 4.858 1.00 0.00 C ATOM 52 C GLY A 4 6.863 1.115 5.572 1.00 0.00 C ATOM 53 O GLY A 4 7.602 0.170 5.856 1.00 0.00 O ATOM 0 H GLY A 4 7.701 1.930 2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.509 2.366 4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.057 3.255 5.365 1.00 0.00 H new ATOM 68 N SER A 6 4.913 -2.376 5.966 1.00 0.00 N ATOM 69 CA SER A 6 4.660 -3.611 5.174 1.00 0.00 C ATOM 70 C SER A 6 3.223 -4.161 5.424 1.00 0.00 C ATOM 71 O SER A 6 2.715 -4.130 6.552 1.00 0.00 O ATOM 72 CB SER A 6 5.748 -4.645 5.542 1.00 0.00 C ATOM 73 OG SER A 6 5.658 -5.800 4.714 1.00 0.00 O ATOM 0 HA SER A 6 4.715 -3.391 4.108 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.734 -4.193 5.436 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.641 -4.934 6.588 1.00 0.00 H new ATOM 0 HG SER A 6 6.358 -6.438 4.965 1.00 0.00 H new ATOM 79 N GLY A 7 2.581 -4.680 4.360 1.00 0.00 N ATOM 80 CA GLY A 7 1.192 -5.205 4.443 1.00 0.00 C ATOM 81 C GLY A 7 0.192 -4.152 3.929 1.00 0.00 C ATOM 82 O GLY A 7 -0.378 -4.309 2.846 1.00 0.00 O ATOM 0 H GLY A 7 2.996 -4.750 3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.105 -6.118 3.853 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.956 -5.468 5.474 1.00 0.00 H new ATOM 86 N LYS A 8 -0.011 -3.081 4.725 1.00 0.00 N ATOM 87 CA LYS A 8 -0.889 -1.944 4.366 1.00 0.00 C ATOM 88 C LYS A 8 0.013 -0.954 3.571 1.00 0.00 C ATOM 89 O LYS A 8 0.675 -0.079 4.142 1.00 0.00 O ATOM 90 CB LYS A 8 -1.466 -1.355 5.680 1.00 0.00 C ATOM 91 CG LYS A 8 -2.500 -0.224 5.477 1.00 0.00 C ATOM 92 CD LYS A 8 -2.961 0.439 6.791 1.00 0.00 C ATOM 93 CE LYS A 8 -1.938 1.430 7.381 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.439 2.046 8.626 1.00 0.00 N ATOM 0 H LYS A 8 0.431 -2.979 5.639 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.746 -2.209 3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.933 -2.159 6.249 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.643 -0.973 6.284 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.069 0.538 4.828 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.370 -0.628 4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.900 0.964 6.612 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.166 -0.339 7.527 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.001 0.911 7.582 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.721 2.209 6.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.727 2.707 8.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.320 2.561 8.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.623 1.304 9.331 1.00 0.00 H new ATOM 108 N LEU A 9 0.026 -1.126 2.239 1.00 0.00 N ATOM 109 CA LEU A 9 0.857 -0.296 1.318 1.00 0.00 C ATOM 110 C LEU A 9 0.176 1.041 0.876 1.00 0.00 C ATOM 111 O LEU A 9 -0.035 1.311 -0.311 1.00 0.00 O ATOM 112 CB LEU A 9 1.346 -1.180 0.128 1.00 0.00 C ATOM 113 CG LEU A 9 2.306 -2.372 0.427 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.576 -3.173 -0.860 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.646 -1.947 1.060 1.00 0.00 C ATOM 0 H LEU A 9 -0.531 -1.835 1.762 1.00 0.00 H new ATOM 0 HA LEU A 9 1.732 0.049 1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.464 -1.583 -0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.844 -0.526 -0.587 1.00 0.00 H new ATOM 0 HG LEU A 9 1.794 -2.992 1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.248 -4.002 -0.638 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.636 -3.562 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.036 -2.522 -1.604 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.260 -2.830 1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.170 -1.271 0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.457 -1.439 2.006 1.00 0.00 H new ATOM 127 N ILE A 10 -0.142 1.885 1.872 1.00 0.00 N ATOM 128 CA ILE A 10 -0.761 3.227 1.685 1.00 0.00 C ATOM 129 C ILE A 10 -0.383 4.093 2.935 1.00 0.00 C ATOM 130 O ILE A 10 -1.249 4.487 3.722 1.00 0.00 O ATOM 131 CB ILE A 10 -2.285 3.159 1.288 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.927 4.535 0.946 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.191 2.407 2.296 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.202 5.347 -0.137 1.00 0.00 C ATOM 0 H ILE A 10 0.024 1.658 2.852 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.357 3.737 0.810 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.245 2.567 0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.955 4.368 0.624 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.971 5.133 1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.220 2.414 1.936 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.848 1.377 2.395 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.143 2.901 3.267 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.729 6.287 -0.300 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.182 5.554 0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.180 4.777 -1.066 1.00 0.00 H new ATOM 146 N GLU A 11 0.926 4.391 3.101 1.00 0.00 N ATOM 147 CA GLU A 11 1.442 5.169 4.269 1.00 0.00 C ATOM 148 C GLU A 11 2.456 6.334 3.995 1.00 0.00 C ATOM 149 O GLU A 11 2.552 7.194 4.878 1.00 0.00 O ATOM 150 CB GLU A 11 2.069 4.183 5.298 1.00 0.00 C ATOM 151 CG GLU A 11 1.095 3.184 5.981 1.00 0.00 C ATOM 152 CD GLU A 11 1.789 2.248 6.984 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.604 2.398 8.194 1.00 0.00 O ATOM 0 H GLU A 11 1.652 4.107 2.443 1.00 0.00 H new ATOM 0 HA GLU A 11 0.557 5.686 4.640 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.846 3.610 4.792 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.559 4.768 6.076 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.314 3.743 6.497 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.604 2.584 5.215 1.00 0.00 H new ATOM 160 N THR A 12 3.219 6.409 2.874 1.00 0.00 N ATOM 161 CA THR A 12 4.209 7.502 2.644 1.00 0.00 C ATOM 162 C THR A 12 4.212 7.904 1.135 1.00 0.00 C ATOM 163 O THR A 12 3.515 8.861 0.783 1.00 0.00 O ATOM 164 CB THR A 12 5.608 7.144 3.260 1.00 0.00 C ATOM 165 OG1 THR A 12 5.492 6.834 4.646 1.00 0.00 O ATOM 166 CG2 THR A 12 6.660 8.261 3.152 1.00 0.00 C ATOM 0 H THR A 12 3.170 5.729 2.115 1.00 0.00 H new ATOM 0 HA THR A 12 3.915 8.403 3.182 1.00 0.00 H new ATOM 0 HB THR A 12 5.942 6.291 2.669 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.376 6.613 5.007 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.594 7.926 3.603 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.829 8.501 2.102 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.303 9.149 3.674 1.00 0.00 H new