USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.089 6.460 6.669 1.00 0.00 N ATOM 36 CA LYS A 3 -5.683 6.077 6.743 1.00 0.00 C ATOM 37 C LYS A 3 -5.489 4.604 6.416 1.00 0.00 C ATOM 38 O LYS A 3 -4.383 4.079 6.546 1.00 0.00 O ATOM 39 CB LYS A 3 -5.113 6.389 8.128 1.00 0.00 C ATOM 40 CG LYS A 3 -3.595 6.457 8.159 1.00 0.00 C ATOM 41 CD LYS A 3 -3.076 6.665 9.572 1.00 0.00 C ATOM 42 CE LYS A 3 -3.266 8.103 10.029 1.00 0.00 C ATOM 43 NZ LYS A 3 -2.062 8.935 9.758 1.00 0.00 N ATOM 0 HA LYS A 3 -5.143 6.661 5.998 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.518 7.340 8.473 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.449 5.626 8.830 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.180 5.536 7.750 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.253 7.272 7.521 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.597 5.993 10.255 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.018 6.405 9.614 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.128 8.535 9.520 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.485 8.119 11.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.232 9.908 10.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.245 8.538 10.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.867 8.941 8.736 1.00 0.00 H new ATOM 57 N VAL A 4 -6.544 3.941 5.935 1.00 0.00 N ATOM 58 CA VAL A 4 -6.422 2.544 5.538 1.00 0.00 C ATOM 59 C VAL A 4 -5.306 2.429 4.509 1.00 0.00 C ATOM 60 O VAL A 4 -4.743 1.358 4.281 1.00 0.00 O ATOM 61 CB VAL A 4 -7.733 1.995 4.943 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.649 0.487 4.762 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.916 2.368 5.824 1.00 0.00 C ATOM 0 H VAL A 4 -7.474 4.343 5.814 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.196 1.952 6.425 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.882 2.447 3.962 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.584 0.118 4.341 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.828 0.247 4.087 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.475 0.014 5.728 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.833 1.972 5.388 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.776 1.946 6.819 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.988 3.453 5.896 1.00 0.00 H new ATOM 73 N PHE A 5 -4.982 3.579 3.921 1.00 0.00 N ATOM 74 CA PHE A 5 -3.923 3.709 2.939 1.00 0.00 C ATOM 75 C PHE A 5 -2.697 2.910 3.348 1.00 0.00 C ATOM 76 O PHE A 5 -1.955 2.407 2.507 1.00 0.00 O ATOM 77 CB PHE A 5 -3.559 5.186 2.808 1.00 0.00 C ATOM 78 CG PHE A 5 -2.796 5.516 1.557 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.260 5.102 0.318 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.617 6.240 1.619 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.561 5.405 -0.835 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.913 6.545 0.470 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.386 6.127 -0.759 1.00 0.00 C ATOM 0 H PHE A 5 -5.460 4.458 4.121 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.273 3.318 1.983 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.473 5.779 2.831 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.965 5.482 3.673 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.178 4.536 0.253 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.243 6.570 2.577 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.933 5.078 -1.795 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.006 7.109 0.532 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.838 6.364 -1.659 1.00 0.00 H new ATOM 93 N LYS A 6 -2.502 2.800 4.650 1.00 0.00 N ATOM 94 CA LYS A 6 -1.374 2.059 5.196 1.00 0.00 C ATOM 95 C LYS A 6 -1.442 0.604 4.759 1.00 0.00 C ATOM 96 O LYS A 6 -0.451 0.040 4.294 1.00 0.00 O ATOM 97 CB LYS A 6 -1.359 2.151 6.723 1.00 0.00 C ATOM 98 CG LYS A 6 -0.043 1.711 7.345 1.00 0.00 C ATOM 99 CD LYS A 6 0.153 2.322 8.724 1.00 0.00 C ATOM 100 CE LYS A 6 0.971 3.602 8.655 1.00 0.00 C ATOM 101 NZ LYS A 6 1.902 3.730 9.809 1.00 0.00 N ATOM 0 H LYS A 6 -3.112 3.216 5.354 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.453 2.500 4.814 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.566 3.180 7.019 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.165 1.536 7.124 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.021 0.624 7.421 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.783 2.002 6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.818 2.533 9.171 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.653 1.604 9.374 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.541 3.619 7.726 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.300 4.461 8.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.441 4.616 9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.357 3.740 10.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.559 2.924 9.816 1.00 0.00 H new ATOM 115 N ARG A 7 -2.621 0.004 4.891 1.00 0.00 N ATOM 116 CA ARG A 7 -2.807 -1.380 4.484 1.00 0.00 C ATOM 117 C ARG A 7 -2.584 -1.506 2.986 1.00 0.00 C ATOM 118 O ARG A 7 -1.924 -2.435 2.520 1.00 0.00 O ATOM 119 CB ARG A 7 -4.208 -1.870 4.851 1.00 0.00 C ATOM 120 CG ARG A 7 -4.315 -2.403 6.270 1.00 0.00 C ATOM 121 CD ARG A 7 -5.756 -2.420 6.752 1.00 0.00 C ATOM 122 NE ARG A 7 -6.621 -3.195 5.866 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.880 -3.519 6.156 1.00 0.00 C ATOM 124 NH1 ARG A 7 -8.423 -3.137 7.305 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.597 -4.227 5.294 1.00 0.00 N ATOM 0 H ARG A 7 -3.454 0.452 5.273 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.081 -2.000 5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.915 -1.050 4.726 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.503 -2.654 4.154 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.904 -3.412 6.313 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.714 -1.786 6.938 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.797 -2.840 7.757 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.128 -1.398 6.818 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.239 -3.506 4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.876 -2.592 7.972 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.388 -3.388 7.522 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.184 -4.523 4.409 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.561 -4.475 5.516 1.00 0.00 H new ATOM 139 N LEU A 8 -3.118 -0.547 2.237 1.00 0.00 N ATOM 140 CA LEU A 8 -2.952 -0.535 0.794 1.00 0.00 C ATOM 141 C LEU A 8 -1.484 -0.328 0.459 1.00 0.00 C ATOM 142 O LEU A 8 -0.949 -0.953 -0.457 1.00 0.00 O ATOM 143 CB LEU A 8 -3.807 0.567 0.161 1.00 0.00 C ATOM 144 CG LEU A 8 -4.971 0.068 -0.700 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.294 0.262 0.025 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.988 0.784 -2.043 1.00 0.00 C ATOM 0 H LEU A 8 -3.667 0.229 2.607 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.283 -1.491 0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.206 1.198 0.955 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.164 1.197 -0.454 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.832 -0.998 -0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.109 -0.098 -0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.282 -0.297 0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.441 1.321 0.237 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.822 0.416 -2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.102 1.856 -1.882 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.053 0.593 -2.569 1.00 0.00 H new ATOM 158 N GLU A 9 -0.830 0.543 1.225 1.00 0.00 N ATOM 159 CA GLU A 9 0.584 0.814 1.023 1.00 0.00 C ATOM 160 C GLU A 9 1.396 -0.457 1.243 1.00 0.00 C ATOM 161 O GLU A 9 2.465 -0.631 0.658 1.00 0.00 O ATOM 162 CB GLU A 9 1.059 1.915 1.974 1.00 0.00 C ATOM 163 CG GLU A 9 1.011 3.307 1.363 1.00 0.00 C ATOM 164 CD GLU A 9 2.387 3.835 1.005 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.359 3.480 1.704 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.492 4.602 0.026 1.00 0.00 O ATOM 0 H GLU A 9 -1.258 1.069 1.987 1.00 0.00 H new ATOM 0 HA GLU A 9 0.731 1.155 -0.002 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.442 1.900 2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.081 1.699 2.286 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.390 3.285 0.467 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.535 3.992 2.065 1.00 0.00 H new ATOM 173 N LYS A 10 0.875 -1.351 2.084 1.00 0.00 N ATOM 174 CA LYS A 10 1.550 -2.610 2.365 1.00 0.00 C ATOM 175 C LYS A 10 1.545 -3.502 1.129 1.00 0.00 C ATOM 176 O LYS A 10 2.569 -4.076 0.760 1.00 0.00 O ATOM 177 CB LYS A 10 0.872 -3.330 3.533 1.00 0.00 C ATOM 178 CG LYS A 10 1.644 -4.542 4.031 1.00 0.00 C ATOM 179 CD LYS A 10 2.365 -4.246 5.336 1.00 0.00 C ATOM 180 CE LYS A 10 2.533 -5.502 6.176 1.00 0.00 C ATOM 181 NZ LYS A 10 3.821 -5.502 6.923 1.00 0.00 N ATOM 0 H LYS A 10 -0.008 -1.224 2.578 1.00 0.00 H new ATOM 0 HA LYS A 10 2.583 -2.393 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.744 -2.628 4.357 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.125 -3.646 3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.959 -5.377 4.174 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.368 -4.849 3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.344 -3.816 5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.805 -3.501 5.901 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.705 -5.581 6.880 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.488 -6.379 5.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.897 -6.375 7.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.613 -5.452 6.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.854 -4.679 7.558 1.00 0.00 H new ATOM 195 N SER A 11 0.384 -3.606 0.488 1.00 0.00 N ATOM 196 CA SER A 11 0.245 -4.421 -0.712 1.00 0.00 C ATOM 197 C SER A 11 0.982 -3.783 -1.886 1.00 0.00 C ATOM 198 O SER A 11 1.484 -4.479 -2.769 1.00 0.00 O ATOM 199 CB SER A 11 -1.233 -4.605 -1.062 1.00 0.00 C ATOM 200 OG SER A 11 -1.921 -5.287 -0.028 1.00 0.00 O ATOM 0 H SER A 11 -0.473 -3.136 0.780 1.00 0.00 H new ATOM 0 HA SER A 11 0.687 -5.397 -0.513 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.694 -3.632 -1.229 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.322 -5.165 -1.993 1.00 0.00 H new ATOM 0 HG SER A 11 -2.864 -5.390 -0.275 1.00 0.00 H new