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 5.488 7.483 6.418 1.00 0.00 N ATOM 27 CA TRP A 3 4.059 7.059 6.302 1.00 0.00 C ATOM 28 C TRP A 3 3.655 5.688 6.919 1.00 0.00 C ATOM 29 O TRP A 3 2.553 5.562 7.460 1.00 0.00 O ATOM 30 CB TRP A 3 3.560 7.190 4.832 1.00 0.00 C ATOM 31 CG TRP A 3 3.905 8.475 4.047 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.569 8.499 2.802 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.737 9.806 4.401 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.813 9.813 2.362 1.00 0.00 N ATOM 35 CE2 TRP A 3 4.297 10.605 3.372 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.173 10.415 5.551 1.00 0.00 C ATOM 37 CZ2 TRP A 3 4.275 12.016 3.476 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.160 11.807 5.631 1.00 0.00 C ATOM 39 CH2 TRP A 3 3.701 12.597 4.608 1.00 0.00 C ATOM 0 HA TRP A 3 3.541 7.766 6.949 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.955 6.343 4.271 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.475 7.088 4.840 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.856 7.614 2.253 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.266 10.112 1.498 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.762 9.813 6.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.694 12.632 2.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.725 12.285 6.497 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.673 13.673 4.697 1.00 0.00 H new ATOM 50 N GLY A 4 4.527 4.679 6.817 1.00 0.00 N ATOM 51 CA GLY A 4 4.275 3.321 7.350 1.00 0.00 C ATOM 52 C GLY A 4 3.808 2.354 6.250 1.00 0.00 C ATOM 53 O GLY A 4 2.606 2.252 5.992 1.00 0.00 O ATOM 0 H GLY A 4 5.434 4.774 6.361 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.185 2.936 7.810 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.519 3.372 8.134 1.00 0.00 H new ATOM 68 N SER A 6 3.858 -1.614 5.252 1.00 0.00 N ATOM 69 CA SER A 6 4.054 -3.012 5.748 1.00 0.00 C ATOM 70 C SER A 6 2.690 -3.756 5.660 1.00 0.00 C ATOM 71 O SER A 6 1.759 -3.416 6.400 1.00 0.00 O ATOM 72 CB SER A 6 4.606 -3.065 7.200 1.00 0.00 C ATOM 73 OG SER A 6 4.843 -4.407 7.613 1.00 0.00 O ATOM 0 HA SER A 6 4.803 -3.496 5.121 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.533 -2.494 7.260 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.896 -2.593 7.879 1.00 0.00 H new ATOM 0 HG SER A 6 5.191 -4.411 8.529 1.00 0.00 H new ATOM 79 N GLY A 7 2.569 -4.777 4.782 1.00 0.00 N ATOM 80 CA GLY A 7 1.298 -5.536 4.599 1.00 0.00 C ATOM 81 C GLY A 7 0.337 -4.759 3.674 1.00 0.00 C ATOM 82 O GLY A 7 0.233 -5.038 2.478 1.00 0.00 O ATOM 0 H GLY A 7 3.332 -5.099 4.187 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.510 -6.516 4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.825 -5.705 5.566 1.00 0.00 H new ATOM 86 N LYS A 8 -0.353 -3.781 4.280 1.00 0.00 N ATOM 87 CA LYS A 8 -1.255 -2.842 3.585 1.00 0.00 C ATOM 88 C LYS A 8 -0.372 -1.566 3.455 1.00 0.00 C ATOM 89 O LYS A 8 -0.289 -0.747 4.378 1.00 0.00 O ATOM 90 CB LYS A 8 -2.547 -2.666 4.427 1.00 0.00 C ATOM 91 CG LYS A 8 -3.584 -1.638 3.918 1.00 0.00 C ATOM 92 CD LYS A 8 -4.187 -1.917 2.524 1.00 0.00 C ATOM 93 CE LYS A 8 -3.471 -1.195 1.365 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.158 -1.436 0.080 1.00 0.00 N ATOM 0 H LYS A 8 -0.301 -3.615 5.285 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.619 -3.154 2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.039 -3.636 4.499 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.256 -2.381 5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.399 -1.586 4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.112 -0.656 3.898 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.161 -2.991 2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.236 -1.620 2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.436 -0.124 1.566 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.439 -1.541 1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.654 -0.938 -0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.169 -2.456 -0.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.135 -1.083 0.137 1.00 0.00 H new ATOM 108 N LEU A 9 0.304 -1.432 2.298 1.00 0.00 N ATOM 109 CA LEU A 9 1.238 -0.310 2.030 1.00 0.00 C ATOM 110 C LEU A 9 0.500 1.046 1.827 1.00 0.00 C ATOM 111 O LEU A 9 -0.086 1.299 0.770 1.00 0.00 O ATOM 112 CB LEU A 9 2.178 -0.632 0.827 1.00 0.00 C ATOM 113 CG LEU A 9 3.346 -1.636 1.069 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.908 -3.112 1.120 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.441 -1.472 -0.004 1.00 0.00 C ATOM 0 H LEU A 9 0.222 -2.091 1.524 1.00 0.00 H new ATOM 0 HA LEU A 9 1.857 -0.197 2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.563 -1.022 0.016 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.609 0.306 0.478 1.00 0.00 H new ATOM 0 HG LEU A 9 3.736 -1.385 2.056 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.779 -3.744 1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.193 -3.252 1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.442 -3.386 0.174 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.245 -2.183 0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.015 -1.660 -0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.837 -0.457 0.033 1.00 0.00 H new ATOM 127 N ILE A 10 0.544 1.895 2.870 1.00 0.00 N ATOM 128 CA ILE A 10 -0.079 3.250 2.856 1.00 0.00 C ATOM 129 C ILE A 10 1.079 4.294 2.764 1.00 0.00 C ATOM 130 O ILE A 10 1.474 4.916 3.754 1.00 0.00 O ATOM 131 CB ILE A 10 -1.124 3.417 4.021 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.944 4.739 3.945 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.556 3.249 5.455 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.909 4.851 2.752 1.00 0.00 C ATOM 0 H ILE A 10 1.009 1.670 3.749 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.706 3.420 1.981 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.792 2.575 3.841 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.518 4.844 4.866 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.248 5.577 3.907 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.357 3.383 6.182 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.131 2.251 5.563 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.220 3.994 5.629 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.430 5.808 2.794 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.346 4.784 1.821 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.636 4.040 2.795 1.00 0.00 H new ATOM 146 N GLU A 11 1.615 4.468 1.539 1.00 0.00 N ATOM 147 CA GLU A 11 2.729 5.410 1.250 1.00 0.00 C ATOM 148 C GLU A 11 2.176 6.694 0.537 1.00 0.00 C ATOM 149 O GLU A 11 2.492 6.951 -0.629 1.00 0.00 O ATOM 150 CB GLU A 11 3.824 4.614 0.461 1.00 0.00 C ATOM 151 CG GLU A 11 5.116 4.275 1.244 1.00 0.00 C ATOM 152 CD GLU A 11 5.020 3.352 2.480 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.187 3.846 3.597 1.00 0.00 O ATOM 0 H GLU A 11 1.290 3.960 0.716 1.00 0.00 H new ATOM 0 HA GLU A 11 3.205 5.792 2.153 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.383 3.682 0.107 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.099 5.192 -0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.815 3.817 0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.561 5.216 1.569 1.00 0.00 H new ATOM 160 N THR A 12 1.336 7.507 1.225 1.00 0.00 N ATOM 161 CA THR A 12 0.749 8.755 0.658 1.00 0.00 C ATOM 162 C THR A 12 0.685 9.799 1.815 1.00 0.00 C ATOM 163 O THR A 12 1.531 10.696 1.855 1.00 0.00 O ATOM 164 CB THR A 12 -0.592 8.481 -0.101 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.371 7.570 -1.173 1.00 0.00 O ATOM 166 CG2 THR A 12 -1.242 9.732 -0.718 1.00 0.00 C ATOM 0 H THR A 12 1.045 7.320 2.185 1.00 0.00 H new ATOM 0 HA THR A 12 1.372 9.179 -0.130 1.00 0.00 H new ATOM 0 HB THR A 12 -1.263 8.084 0.661 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.216 7.404 -1.641 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.165 9.450 -1.224 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.465 10.452 0.069 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.557 10.181 -1.437 1.00 0.00 H new