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 7.324 6.840 4.609 1.00 0.00 N ATOM 27 CA TRP A 3 6.769 5.676 3.861 1.00 0.00 C ATOM 28 C TRP A 3 7.570 4.424 4.307 1.00 0.00 C ATOM 29 O TRP A 3 8.620 4.094 3.746 1.00 0.00 O ATOM 30 CB TRP A 3 6.821 5.907 2.324 1.00 0.00 C ATOM 31 CG TRP A 3 5.538 6.506 1.738 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.173 7.862 1.764 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.492 5.852 1.111 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.941 8.088 1.123 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.525 6.822 0.745 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.265 4.476 0.847 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.326 6.423 0.108 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.082 4.110 0.209 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.127 5.066 -0.159 1.00 0.00 C ATOM 0 HA TRP A 3 5.712 5.536 4.089 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.656 6.569 2.095 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.024 4.956 1.831 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.767 8.639 2.222 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.465 8.977 0.972 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.992 3.731 1.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.579 7.153 -0.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.898 3.068 -0.006 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.222 4.749 -0.657 1.00 0.00 H new ATOM 50 N GLY A 4 7.044 3.743 5.336 1.00 0.00 N ATOM 51 CA GLY A 4 7.686 2.538 5.892 1.00 0.00 C ATOM 52 C GLY A 4 6.759 1.666 6.752 1.00 0.00 C ATOM 53 O GLY A 4 6.744 1.807 7.978 1.00 0.00 O ATOM 0 H GLY A 4 6.175 4.005 5.802 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.073 1.935 5.070 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.542 2.842 6.495 1.00 0.00 H new ATOM 68 N SER A 6 5.037 -2.608 6.284 1.00 0.00 N ATOM 69 CA SER A 6 4.779 -3.841 5.492 1.00 0.00 C ATOM 70 C SER A 6 3.290 -4.285 5.607 1.00 0.00 C ATOM 71 O SER A 6 2.715 -4.291 6.702 1.00 0.00 O ATOM 72 CB SER A 6 5.747 -4.940 5.983 1.00 0.00 C ATOM 73 OG SER A 6 5.660 -6.096 5.155 1.00 0.00 O ATOM 0 HA SER A 6 4.957 -3.649 4.434 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.769 -4.560 5.979 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.510 -5.206 7.013 1.00 0.00 H new ATOM 0 HG SER A 6 6.282 -6.780 5.481 1.00 0.00 H new ATOM 79 N GLY A 7 2.679 -4.659 4.468 1.00 0.00 N ATOM 80 CA GLY A 7 1.255 -5.084 4.430 1.00 0.00 C ATOM 81 C GLY A 7 0.287 -3.976 3.958 1.00 0.00 C ATOM 82 O GLY A 7 -0.434 -4.168 2.975 1.00 0.00 O ATOM 0 H GLY A 7 3.143 -4.678 3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.160 -5.944 3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.957 -5.414 5.425 1.00 0.00 H new ATOM 86 N LYS A 8 0.263 -2.835 4.675 1.00 0.00 N ATOM 87 CA LYS A 8 -0.594 -1.674 4.345 1.00 0.00 C ATOM 88 C LYS A 8 0.149 -0.801 3.289 1.00 0.00 C ATOM 89 O LYS A 8 1.033 0.000 3.608 1.00 0.00 O ATOM 90 CB LYS A 8 -0.915 -0.924 5.666 1.00 0.00 C ATOM 91 CG LYS A 8 -1.931 0.234 5.522 1.00 0.00 C ATOM 92 CD LYS A 8 -2.200 1.007 6.830 1.00 0.00 C ATOM 93 CE LYS A 8 -3.061 0.248 7.859 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.293 1.074 9.061 1.00 0.00 N ATOM 0 H LYS A 8 0.840 -2.690 5.504 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.546 -1.964 3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.302 -1.641 6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.013 -0.526 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.564 0.932 4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.873 -0.169 5.151 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.245 1.259 7.291 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.694 1.947 6.586 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.016 -0.025 7.410 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.565 -0.681 8.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.875 0.543 9.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.381 1.313 9.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.787 1.948 8.791 1.00 0.00 H new ATOM 108 N LEU A 9 -0.243 -0.993 2.023 1.00 0.00 N ATOM 109 CA LEU A 9 0.342 -0.262 0.856 1.00 0.00 C ATOM 110 C LEU A 9 0.064 1.278 0.703 1.00 0.00 C ATOM 111 O LEU A 9 0.617 1.886 -0.218 1.00 0.00 O ATOM 112 CB LEU A 9 0.066 -1.061 -0.459 1.00 0.00 C ATOM 113 CG LEU A 9 -1.327 -0.963 -1.154 1.00 0.00 C ATOM 114 CD1 LEU A 9 -1.263 -1.531 -2.587 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.465 -1.658 -0.381 1.00 0.00 C ATOM 0 H LEU A 9 -0.973 -1.656 1.763 1.00 0.00 H new ATOM 0 HA LEU A 9 1.408 -0.233 1.083 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.815 -0.753 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.247 -2.114 -0.242 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.564 0.101 -1.176 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.245 -1.453 -3.054 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.538 -0.964 -3.171 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.961 -2.578 -2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.400 -1.545 -0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.235 -2.718 -0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.566 -1.204 0.605 1.00 0.00 H new ATOM 127 N ILE A 10 -0.763 1.905 1.566 1.00 0.00 N ATOM 128 CA ILE A 10 -1.083 3.358 1.518 1.00 0.00 C ATOM 129 C ILE A 10 -0.770 3.945 2.931 1.00 0.00 C ATOM 130 O ILE A 10 -1.652 4.031 3.791 1.00 0.00 O ATOM 131 CB ILE A 10 -2.530 3.586 0.939 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.876 5.078 0.671 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.688 2.931 1.740 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.070 5.738 -0.458 1.00 0.00 C ATOM 0 H ILE A 10 -1.235 1.416 2.326 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.464 3.918 0.817 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.464 3.060 -0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.937 5.152 0.431 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.717 5.643 1.589 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.638 3.152 1.253 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.541 1.852 1.776 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.700 3.329 2.755 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.382 6.776 -0.569 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.008 5.703 -0.216 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.247 5.204 -1.392 1.00 0.00 H new ATOM 146 N GLU A 11 0.502 4.330 3.170 1.00 0.00 N ATOM 147 CA GLU A 11 0.946 4.900 4.469 1.00 0.00 C ATOM 148 C GLU A 11 1.703 6.242 4.217 1.00 0.00 C ATOM 149 O GLU A 11 2.921 6.216 4.009 1.00 0.00 O ATOM 150 CB GLU A 11 1.832 3.893 5.253 1.00 0.00 C ATOM 151 CG GLU A 11 1.067 2.692 5.857 1.00 0.00 C ATOM 152 CD GLU A 11 1.862 1.901 6.904 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.528 1.962 8.091 1.00 0.00 O ATOM 0 H GLU A 11 1.247 4.257 2.477 1.00 0.00 H new ATOM 0 HA GLU A 11 0.069 5.100 5.084 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.606 3.515 4.585 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.338 4.426 6.058 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.147 3.055 6.314 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.778 2.017 5.051 1.00 0.00 H new ATOM 160 N THR A 12 1.018 7.416 4.239 1.00 0.00 N ATOM 161 CA THR A 12 1.698 8.746 4.045 1.00 0.00 C ATOM 162 C THR A 12 2.766 9.037 5.156 1.00 0.00 C ATOM 163 O THR A 12 3.919 9.310 4.813 1.00 0.00 O ATOM 164 CB THR A 12 0.686 9.921 3.843 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.211 9.608 2.782 1.00 0.00 O ATOM 166 CG2 THR A 12 1.326 11.288 3.493 1.00 0.00 C ATOM 0 H THR A 12 0.011 7.480 4.386 1.00 0.00 H new ATOM 0 HA THR A 12 2.251 8.675 3.108 1.00 0.00 H new ATOM 0 HB THR A 12 0.192 10.023 4.809 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.844 10.346 2.660 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.543 12.036 3.373 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.998 11.591 4.296 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.888 11.199 2.563 1.00 0.00 H new