USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 75:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.753 -0.049 -0.806 1.00 25.00 N ATOM 30 CA LEU A 3 -17.497 -1.492 -0.787 1.00 25.00 C ATOM 31 C LEU A 3 -18.205 -2.121 -1.982 1.00 25.00 C ATOM 32 O LEU A 3 -17.626 -2.922 -2.712 1.00 25.00 O ATOM 33 CB LEU A 3 -18.011 -2.133 0.511 1.00 25.00 C ATOM 34 CG LEU A 3 -17.046 -2.292 1.699 1.00 25.00 C ATOM 35 CD1 LEU A 3 -15.947 -3.304 1.388 1.00 25.00 C ATOM 36 CD2 LEU A 3 -16.418 -0.966 2.117 1.00 25.00 C ATOM 0 HA LEU A 3 -16.422 -1.663 -0.840 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -18.861 -1.544 0.855 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -18.390 -3.124 0.261 1.00 25.00 H new ATOM 0 HG LEU A 3 -17.645 -2.659 2.532 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -15.282 -3.394 2.247 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -16.396 -4.274 1.173 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -15.378 -2.968 0.521 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -15.745 -1.131 2.959 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -15.857 -0.549 1.280 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -17.202 -0.269 2.411 1.00 25.00 H new ATOM 48 N LYS A 4 -19.445 -1.707 -2.206 1.00 25.00 N ATOM 49 CA LYS A 4 -20.231 -2.199 -3.340 1.00 25.00 C ATOM 50 C LYS A 4 -19.591 -1.804 -4.669 1.00 25.00 C ATOM 51 O LYS A 4 -19.570 -2.587 -5.611 1.00 25.00 O ATOM 52 CB LYS A 4 -21.665 -1.667 -3.245 1.00 25.00 C ATOM 53 CG LYS A 4 -22.658 -2.406 -4.127 1.00 25.00 C ATOM 54 CD LYS A 4 -24.088 -1.969 -3.822 1.00 25.00 C ATOM 55 CE LYS A 4 -25.113 -2.860 -4.513 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.514 -2.420 -4.203 1.00 25.00 N ATOM 0 H LYS A 4 -19.933 -1.031 -1.619 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.254 -3.288 -3.300 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -21.997 -1.731 -2.209 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.669 -0.611 -3.517 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.431 -2.215 -5.176 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.561 -3.480 -3.970 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.253 -1.993 -2.745 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -24.229 -0.937 -4.143 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.952 -2.835 -5.591 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -24.975 -3.893 -4.193 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -27.189 -3.045 -4.687 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.673 -2.467 -3.176 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -26.651 -1.442 -4.530 1.00 25.00 H new ATOM 70 N TRP A 5 -19.022 -0.610 -4.736 1.00 25.00 N ATOM 71 CA TRP A 5 -18.341 -0.152 -5.950 1.00 25.00 C ATOM 72 C TRP A 5 -17.149 -1.060 -6.292 1.00 25.00 C ATOM 73 O TRP A 5 -16.996 -1.492 -7.434 1.00 25.00 O ATOM 74 CB TRP A 5 -17.875 1.294 -5.774 1.00 25.00 C ATOM 75 CG TRP A 5 -17.393 1.905 -7.049 1.00 25.00 C ATOM 76 CD1 TRP A 5 -18.148 2.313 -8.094 1.00 25.00 C ATOM 77 CD2 TRP A 5 -16.031 2.191 -7.428 1.00 25.00 C ATOM 78 NE1 TRP A 5 -17.387 2.824 -9.105 1.00 25.00 N ATOM 79 CE2 TRP A 5 -16.073 2.773 -8.729 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.784 2.024 -6.798 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.911 3.193 -9.404 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.607 2.445 -7.475 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.689 3.031 -8.772 1.00 25.00 C ATOM 0 H TRP A 5 -19.015 0.062 -3.969 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.048 -0.200 -6.778 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.697 1.890 -5.378 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.074 1.326 -5.035 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -19.225 2.243 -8.125 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -17.739 3.184 -9.992 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.722 1.582 -5.814 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -14.971 3.630 -10.390 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.644 2.320 -7.003 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.786 3.353 -9.269 1.00 25.00 H new ATOM 94 N ILE A 6 -16.351 -1.408 -5.291 1.00 25.00 N ATOM 95 CA ILE A 6 -15.215 -2.315 -5.493 1.00 25.00 C ATOM 96 C ILE A 6 -15.716 -3.710 -5.883 1.00 25.00 C ATOM 97 O ILE A 6 -15.168 -4.343 -6.789 1.00 25.00 O ATOM 98 CB ILE A 6 -14.322 -2.388 -4.200 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.638 -1.020 -3.937 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.260 -3.505 -4.299 1.00 25.00 C ATOM 101 CD1 ILE A 6 -12.669 -0.511 -5.051 1.00 25.00 C ATOM 0 H ILE A 6 -16.464 -1.080 -4.332 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.601 -1.925 -6.305 1.00 25.00 H new ATOM 0 HB ILE A 6 -14.977 -2.627 -3.362 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -14.415 -0.270 -3.790 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -13.081 -1.089 -3.003 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.664 -3.522 -3.386 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.755 -4.467 -4.427 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.610 -3.315 -5.153 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.251 0.452 -4.758 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -11.862 -1.230 -5.187 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -13.217 -0.399 -5.987 1.00 25.00 H new ATOM 113 N LYS A 7 -16.790 -4.173 -5.255 1.00 25.00 N ATOM 114 CA LYS A 7 -17.383 -5.471 -5.600 1.00 25.00 C ATOM 115 C LYS A 7 -17.924 -5.510 -7.026 1.00 25.00 C ATOM 116 O LYS A 7 -17.925 -6.557 -7.657 1.00 25.00 O ATOM 117 CB LYS A 7 -18.528 -5.785 -4.644 1.00 25.00 C ATOM 118 CG LYS A 7 -18.077 -6.153 -3.251 1.00 25.00 C ATOM 119 CD LYS A 7 -19.271 -6.206 -2.344 1.00 25.00 C ATOM 120 CE LYS A 7 -18.903 -6.607 -0.932 1.00 25.00 C ATOM 121 NZ LYS A 7 -20.154 -6.701 -0.121 1.00 25.00 N ATOM 0 H LYS A 7 -17.271 -3.675 -4.506 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.587 -6.211 -5.518 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.187 -4.919 -4.585 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.116 -6.606 -5.054 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -17.571 -7.118 -3.263 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.358 -5.421 -2.883 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -19.755 -5.230 -2.327 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -19.996 -6.915 -2.743 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -18.381 -7.564 -0.935 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -18.224 -5.875 -0.496 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -19.916 -6.976 0.853 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -20.633 -5.778 -0.113 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -20.785 -7.415 -0.538 1.00 25.00 H new ATOM 135 N THR A 8 -18.380 -4.374 -7.525 1.00 25.00 N ATOM 136 CA THR A 8 -18.904 -4.289 -8.889 1.00 25.00 C ATOM 137 C THR A 8 -17.762 -4.427 -9.899 1.00 25.00 C ATOM 138 O THR A 8 -17.898 -5.103 -10.914 1.00 25.00 O ATOM 139 CB THR A 8 -19.649 -2.950 -9.108 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.672 -2.811 -8.113 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.325 -2.899 -10.470 1.00 25.00 C ATOM 0 H THR A 8 -18.401 -3.494 -7.010 1.00 25.00 H new ATOM 0 HA THR A 8 -19.612 -5.104 -9.038 1.00 25.00 H new ATOM 0 HB THR A 8 -18.912 -2.150 -9.043 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.263 -2.575 -7.254 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.837 -1.944 -10.586 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.574 -3.006 -11.253 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.048 -3.711 -10.548 1.00 25.00 H new ATOM 149 N LEU A 9 -16.616 -3.826 -9.600 1.00 25.00 N ATOM 150 CA LEU A 9 -15.442 -3.946 -10.470 1.00 25.00 C ATOM 151 C LEU A 9 -14.909 -5.380 -10.446 1.00 25.00 C ATOM 152 O LEU A 9 -14.371 -5.874 -11.433 1.00 25.00 O ATOM 153 CB LEU A 9 -14.336 -2.987 -10.017 1.00 25.00 C ATOM 154 CG LEU A 9 -14.630 -1.480 -10.120 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.498 -0.709 -9.456 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.771 -1.039 -11.574 1.00 25.00 C ATOM 0 H LEU A 9 -16.471 -3.253 -8.769 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.744 -3.688 -11.485 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.095 -3.215 -8.979 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.443 -3.199 -10.605 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.574 -1.274 -9.616 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.697 0.360 -9.524 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.426 -0.999 -8.408 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.559 -0.936 -9.960 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.978 0.030 -11.611 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.845 -1.248 -12.109 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.591 -1.584 -12.042 1.00 25.00 H new ATOM 168 N LEU A 10 -15.082 -6.042 -9.313 1.00 25.00 N ATOM 169 CA LEU A 10 -14.662 -7.437 -9.137 1.00 25.00 C ATOM 170 C LEU A 10 -15.888 -8.356 -9.184 1.00 25.00 C ATOM 171 O LEU A 10 -16.111 -9.203 -8.319 1.00 25.00 O ATOM 172 CB LEU A 10 -13.935 -7.594 -7.800 1.00 25.00 C ATOM 173 CG LEU A 10 -12.686 -6.717 -7.610 1.00 25.00 C ATOM 174 CD1 LEU A 10 -12.172 -6.895 -6.199 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.591 -7.069 -8.607 1.00 25.00 C ATOM 0 H LEU A 10 -15.517 -5.634 -8.485 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.982 -7.714 -9.942 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -14.638 -7.371 -6.997 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -13.643 -8.638 -7.687 1.00 25.00 H new ATOM 0 HG LEU A 10 -12.965 -5.678 -7.785 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -11.286 -6.277 -6.054 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -12.944 -6.595 -5.490 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -11.915 -7.942 -6.035 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -10.726 -6.427 -8.439 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.300 -8.111 -8.475 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.961 -6.921 -9.621 1.00 25.00 H new