USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -177:sc= -0.795 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.0243 X(o=-0.024,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -1.909 -10.432 -5.190 1.00 0.00 N ATOM 27 CA LEU A 3 -1.337 -9.102 -5.506 1.00 0.00 C ATOM 28 C LEU A 3 -2.338 -7.936 -5.395 1.00 0.00 C ATOM 29 O LEU A 3 -2.004 -6.878 -4.867 1.00 0.00 O ATOM 30 CB LEU A 3 -0.661 -9.078 -6.884 1.00 0.00 C ATOM 31 CG LEU A 3 -1.624 -9.188 -8.075 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.025 -8.459 -9.277 1.00 0.00 C ATOM 33 CD2 LEU A 3 -1.904 -10.649 -8.442 1.00 0.00 C ATOM 0 HA LEU A 3 -0.585 -8.944 -4.733 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.093 -8.153 -6.978 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.055 -9.898 -6.936 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.571 -8.729 -7.791 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.706 -8.535 -10.125 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.873 -7.409 -9.027 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.069 -8.912 -9.538 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.589 -10.687 -9.289 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.970 -11.143 -8.709 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.353 -11.159 -7.589 1.00 0.00 H new ATOM 45 N ALA A 4 -3.589 -8.206 -5.783 1.00 0.00 N ATOM 46 CA ALA A 4 -4.721 -7.264 -5.640 1.00 0.00 C ATOM 47 C ALA A 4 -4.939 -6.803 -4.185 1.00 0.00 C ATOM 48 O ALA A 4 -5.359 -5.677 -3.941 1.00 0.00 O ATOM 49 CB ALA A 4 -5.991 -7.918 -6.193 1.00 0.00 C ATOM 0 H ALA A 4 -3.854 -9.093 -6.211 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.480 -6.367 -6.210 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.829 -7.229 -6.091 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.847 -8.160 -7.246 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.202 -8.831 -5.636 1.00 0.00 H new ATOM 55 N SER A 5 -4.484 -7.644 -3.256 1.00 0.00 N ATOM 56 CA SER A 5 -4.492 -7.390 -1.801 1.00 0.00 C ATOM 57 C SER A 5 -3.114 -6.933 -1.284 1.00 0.00 C ATOM 58 O SER A 5 -3.025 -6.177 -0.320 1.00 0.00 O ATOM 59 CB SER A 5 -4.925 -8.654 -1.054 1.00 0.00 C ATOM 60 OG SER A 5 -5.041 -8.368 0.340 1.00 0.00 O ATOM 0 H SER A 5 -4.085 -8.552 -3.495 1.00 0.00 H new ATOM 0 HA SER A 5 -5.201 -6.584 -1.615 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.879 -9.010 -1.443 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.198 -9.450 -1.213 1.00 0.00 H new ATOM 0 HG SER A 5 -5.320 -9.177 0.818 1.00 0.00 H new ATOM 66 N THR A 6 -2.036 -7.334 -1.959 1.00 0.00 N ATOM 67 CA THR A 6 -0.658 -6.852 -1.697 1.00 0.00 C ATOM 68 C THR A 6 -0.556 -5.314 -1.767 1.00 0.00 C ATOM 69 O THR A 6 0.182 -4.708 -0.987 1.00 0.00 O ATOM 70 CB THR A 6 0.316 -7.544 -2.670 1.00 0.00 C ATOM 71 OG1 THR A 6 0.116 -8.961 -2.588 1.00 0.00 O ATOM 72 CG2 THR A 6 1.790 -7.224 -2.399 1.00 0.00 C ATOM 0 H THR A 6 -2.085 -8.014 -2.718 1.00 0.00 H new ATOM 0 HA THR A 6 -0.382 -7.118 -0.677 1.00 0.00 H new ATOM 0 HB THR A 6 0.097 -7.163 -3.667 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.761 -9.417 -3.168 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.415 -7.746 -3.123 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.952 -6.150 -2.488 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.053 -7.548 -1.392 1.00 0.00 H new ATOM 80 N LEU A 7 -1.424 -4.694 -2.573 1.00 0.00 N ATOM 81 CA LEU A 7 -1.545 -3.223 -2.634 1.00 0.00 C ATOM 82 C LEU A 7 -2.509 -2.638 -1.577 1.00 0.00 C ATOM 83 O LEU A 7 -2.615 -1.426 -1.461 1.00 0.00 O ATOM 84 CB LEU A 7 -1.897 -2.784 -4.068 1.00 0.00 C ATOM 85 CG LEU A 7 -3.389 -2.587 -4.374 1.00 0.00 C ATOM 86 CD1 LEU A 7 -3.720 -1.094 -4.457 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.777 -3.301 -5.667 1.00 0.00 C ATOM 0 H LEU A 7 -2.060 -5.188 -3.199 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.573 -2.804 -2.374 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.379 -1.848 -4.276 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.501 -3.528 -4.760 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.969 -3.026 -3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.781 -0.968 -4.674 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.485 -0.616 -3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.130 -0.634 -5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.838 -3.147 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.193 -2.898 -6.494 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.577 -4.368 -5.568 1.00 0.00 H new ATOM 99 N THR A 8 -3.109 -3.495 -0.759 1.00 0.00 N ATOM 100 CA THR A 8 -4.062 -3.132 0.318 1.00 0.00 C ATOM 101 C THR A 8 -3.363 -3.155 1.698 1.00 0.00 C ATOM 102 O THR A 8 -3.868 -2.606 2.674 1.00 0.00 O ATOM 103 CB THR A 8 -5.267 -4.094 0.243 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.795 -4.056 -1.088 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.393 -3.783 1.237 1.00 0.00 C ATOM 0 H THR A 8 -2.949 -4.501 -0.818 1.00 0.00 H new ATOM 0 HA THR A 8 -4.424 -2.113 0.183 1.00 0.00 H new ATOM 0 HB THR A 8 -4.894 -5.082 0.513 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.561 -4.664 -1.153 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.197 -4.508 1.114 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.006 -3.839 2.254 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.777 -2.780 1.050 1.00 0.00 H new ATOM 113 N ARG A 9 -2.164 -3.737 1.743 1.00 0.00 N ATOM 114 CA ARG A 9 -1.320 -3.782 2.957 1.00 0.00 C ATOM 115 C ARG A 9 -0.175 -2.761 2.918 1.00 0.00 C ATOM 116 O ARG A 9 -0.075 -1.917 3.805 1.00 0.00 O ATOM 117 CB ARG A 9 -0.727 -5.173 3.176 1.00 0.00 C ATOM 118 CG ARG A 9 -1.810 -6.218 3.447 1.00 0.00 C ATOM 119 CD ARG A 9 -1.745 -7.337 2.410 1.00 0.00 C ATOM 120 NE ARG A 9 -0.469 -8.070 2.527 1.00 0.00 N ATOM 121 CZ ARG A 9 -0.261 -9.332 2.164 1.00 0.00 C ATOM 122 NH1 ARG A 9 -1.226 -10.071 1.638 1.00 0.00 N ATOM 123 NH2 ARG A 9 0.934 -9.881 2.338 1.00 0.00 N ATOM 0 H ARG A 9 -1.740 -4.196 0.937 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.983 -3.529 3.784 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.152 -5.465 2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.033 -5.144 4.016 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.681 -6.633 4.447 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.793 -5.747 3.421 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.580 -8.023 2.552 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.842 -6.919 1.408 1.00 0.00 H new ATOM 0 HE ARG A 9 0.324 -7.563 2.921 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.156 -9.674 1.503 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.039 -11.037 1.368 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.691 -9.335 2.750 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.096 -10.849 2.060 1.00 0.00 H new ATOM 137 N TRP A 10 0.641 -2.802 1.864 1.00 0.00 N ATOM 138 CA TRP A 10 1.676 -1.771 1.631 1.00 0.00 C ATOM 139 C TRP A 10 1.098 -0.339 1.580 1.00 0.00 C ATOM 140 O TRP A 10 1.691 0.570 2.161 1.00 0.00 O ATOM 141 CB TRP A 10 2.514 -2.171 0.406 1.00 0.00 C ATOM 142 CG TRP A 10 2.811 -1.030 -0.572 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.128 -0.809 -1.696 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.748 -0.023 -0.437 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.602 0.296 -2.279 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.587 0.799 -1.548 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.715 0.268 0.518 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.411 1.903 -1.716 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.515 1.399 0.365 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.372 2.205 -0.751 1.00 0.00 C ATOM 0 H TRP A 10 0.612 -3.534 1.154 1.00 0.00 H new ATOM 0 HA TRP A 10 2.349 -1.732 2.487 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.459 -2.589 0.751 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.992 -2.963 -0.130 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.323 -1.423 -2.073 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.258 0.692 -3.154 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.846 -0.378 1.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.308 2.527 -2.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.248 1.647 1.119 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.006 3.070 -0.875 1.00 0.00 H new ATOM 161 N ALA A 11 -0.150 -0.231 1.112 1.00 0.00 N ATOM 162 CA ALA A 11 -0.921 1.033 1.107 1.00 0.00 C ATOM 163 C ALA A 11 -1.365 1.519 2.501 1.00 0.00 C ATOM 164 O ALA A 11 -1.942 2.595 2.638 1.00 0.00 O ATOM 165 CB ALA A 11 -2.156 0.911 0.217 1.00 0.00 C ATOM 0 H ALA A 11 -0.664 -1.020 0.721 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.228 1.777 0.716 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.707 1.851 0.229 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.848 0.683 -0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.796 0.111 0.590 1.00 0.00 H new ATOM 171 N HIS A 12 -1.036 0.737 3.524 1.00 0.00 N ATOM 172 CA HIS A 12 -1.263 1.082 4.942 1.00 0.00 C ATOM 173 C HIS A 12 0.052 1.374 5.694 1.00 0.00 C ATOM 174 O HIS A 12 0.070 1.502 6.916 1.00 0.00 O ATOM 175 CB HIS A 12 -2.007 -0.078 5.606 1.00 0.00 C ATOM 176 CG HIS A 12 -3.536 0.101 5.689 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.266 -0.379 6.682 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.334 0.775 4.871 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.532 0.012 6.487 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.572 0.723 5.372 1.00 0.00 N ATOM 0 H HIS A 12 -0.595 -0.174 3.399 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.855 1.996 4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.791 -0.993 5.055 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.615 -0.213 6.614 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.036 1.276 3.962 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.372 -0.213 7.127 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.402 1.155 4.966 1.00 0.00 H new ATOM 189 N TYR A 13 1.122 1.542 4.922 1.00 0.00 N ATOM 190 CA TYR A 13 2.469 1.851 5.437 1.00 0.00 C ATOM 191 C TYR A 13 2.952 3.217 4.917 1.00 0.00 C ATOM 192 O TYR A 13 2.934 4.219 5.632 1.00 0.00 O ATOM 193 CB TYR A 13 3.404 0.701 5.041 1.00 0.00 C ATOM 194 CG TYR A 13 4.841 0.960 5.484 1.00 0.00 C ATOM 195 CD1 TYR A 13 5.140 1.002 6.840 1.00 0.00 C ATOM 196 CD2 TYR A 13 5.838 1.162 4.537 1.00 0.00 C ATOM 197 CE1 TYR A 13 6.442 1.227 7.255 1.00 0.00 C ATOM 198 CE2 TYR A 13 7.144 1.383 4.951 1.00 0.00 C ATOM 199 CZ TYR A 13 7.439 1.423 6.307 1.00 0.00 C ATOM 200 OH TYR A 13 8.715 1.655 6.708 1.00 0.00 O ATOM 0 H TYR A 13 1.086 1.468 3.905 1.00 0.00 H new ATOM 0 HA TYR A 13 2.458 1.934 6.524 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.048 -0.227 5.488 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.376 0.566 3.960 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.357 0.859 7.570 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.598 1.147 3.484 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.681 1.250 8.308 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.928 1.523 4.221 1.00 0.00 H new ATOM 0 HH TYR A 13 9.289 1.769 5.922 1.00 0.00 H new