USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 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 72:sc= 0.991 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.288 -7.687 12.430 1.00 25.00 N ATOM 30 CA LEU A 3 -0.516 -6.478 12.726 1.00 25.00 C ATOM 31 C LEU A 3 0.568 -6.739 13.762 1.00 25.00 C ATOM 32 O LEU A 3 1.623 -6.120 13.716 1.00 25.00 O ATOM 33 CB LEU A 3 -1.425 -5.344 13.220 1.00 25.00 C ATOM 34 CG LEU A 3 -2.352 -4.691 12.177 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.247 -3.663 12.857 1.00 25.00 C ATOM 36 CD2 LEU A 3 -1.555 -4.004 11.069 1.00 25.00 C ATOM 0 HA LEU A 3 -0.041 -6.177 11.792 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.044 -5.733 14.028 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -0.794 -4.565 13.648 1.00 25.00 H new ATOM 0 HG LEU A 3 -2.955 -5.480 11.728 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -3.901 -3.203 12.116 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -3.851 -4.154 13.620 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -2.630 -2.895 13.323 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.242 -3.555 10.352 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -0.924 -3.228 11.502 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -0.930 -4.739 10.562 1.00 25.00 H new ATOM 48 N LYS A 4 0.351 -7.695 14.651 1.00 25.00 N ATOM 49 CA LYS A 4 1.363 -8.043 15.646 1.00 25.00 C ATOM 50 C LYS A 4 2.551 -8.708 14.959 1.00 25.00 C ATOM 51 O LYS A 4 3.707 -8.495 15.340 1.00 25.00 O ATOM 52 CB LYS A 4 0.774 -8.954 16.728 1.00 25.00 C ATOM 53 CG LYS A 4 1.624 -9.010 17.992 1.00 25.00 C ATOM 54 CD LYS A 4 0.932 -9.802 19.096 1.00 25.00 C ATOM 55 CE LYS A 4 1.743 -9.742 20.388 1.00 25.00 C ATOM 56 NZ LYS A 4 1.114 -10.545 21.488 1.00 25.00 N ATOM 0 H LYS A 4 -0.508 -8.242 14.708 1.00 25.00 H new ATOM 0 HA LYS A 4 1.706 -7.131 16.135 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.225 -8.603 16.985 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.665 -9.961 16.326 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.587 -9.467 17.764 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.826 -7.997 18.341 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -0.067 -9.401 19.268 1.00 25.00 H new ATOM 0 HD3 LYS A 4 0.809 -10.839 18.785 1.00 25.00 H new ATOM 0 HE2 LYS A 4 2.751 -10.113 20.200 1.00 25.00 H new ATOM 0 HE3 LYS A 4 1.839 -8.704 20.707 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 1.698 -10.476 22.346 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 0.162 -10.176 21.686 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 1.045 -11.541 21.195 1.00 25.00 H new ATOM 70 N ARG A 5 2.280 -9.453 13.892 1.00 25.00 N ATOM 71 CA ARG A 5 3.358 -10.071 13.111 1.00 25.00 C ATOM 72 C ARG A 5 4.200 -9.005 12.478 1.00 25.00 C ATOM 73 O ARG A 5 5.422 -9.080 12.458 1.00 25.00 O ATOM 74 CB ARG A 5 2.822 -10.997 12.005 1.00 25.00 C ATOM 75 CG ARG A 5 1.892 -12.105 12.472 1.00 25.00 C ATOM 76 CD ARG A 5 1.464 -12.955 11.280 1.00 25.00 C ATOM 77 NE ARG A 5 0.391 -13.898 11.629 1.00 25.00 N ATOM 78 CZ ARG A 5 -0.145 -14.792 10.805 1.00 25.00 C ATOM 79 NH1 ARG A 5 0.260 -14.953 9.573 1.00 25.00 N ATOM 80 NH2 ARG A 5 -1.116 -15.538 11.238 1.00 25.00 N ATOM 0 H ARG A 5 1.339 -9.645 13.548 1.00 25.00 H new ATOM 0 HA ARG A 5 3.949 -10.673 13.802 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.294 -10.389 11.271 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.670 -11.451 11.492 1.00 25.00 H new ATOM 0 HG2 ARG A 5 2.395 -12.727 13.212 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.016 -11.676 12.958 1.00 25.00 H new ATOM 0 HD2 ARG A 5 1.126 -12.304 10.474 1.00 25.00 H new ATOM 0 HD3 ARG A 5 2.324 -13.509 10.903 1.00 25.00 H new ATOM 0 HE ARG A 5 0.028 -13.863 12.582 1.00 25.00 H new ATOM 0 HH11 ARG A 5 1.019 -14.379 9.207 1.00 25.00 H new ATOM 0 HH12 ARG A 5 -0.183 -15.653 8.978 1.00 25.00 H new ATOM 0 HH21 ARG A 5 -1.453 -15.431 12.195 1.00 25.00 H new ATOM 0 HH22 ARG A 5 -1.541 -16.230 10.621 1.00 25.00 H new ATOM 94 N ILE A 6 3.517 -7.994 11.990 1.00 25.00 N ATOM 95 CA ILE A 6 4.152 -6.863 11.318 1.00 25.00 C ATOM 96 C ILE A 6 4.966 -6.050 12.323 1.00 25.00 C ATOM 97 O ILE A 6 6.102 -5.692 12.042 1.00 25.00 O ATOM 98 CB ILE A 6 3.085 -5.980 10.605 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.458 -6.773 9.439 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.711 -4.663 10.068 1.00 25.00 C ATOM 101 CD1 ILE A 6 1.127 -6.207 8.919 1.00 25.00 C ATOM 0 H ILE A 6 2.501 -7.925 12.044 1.00 25.00 H new ATOM 0 HA ILE A 6 4.832 -7.239 10.553 1.00 25.00 H new ATOM 0 HB ILE A 6 2.316 -5.717 11.331 1.00 25.00 H new ATOM 0 HG12 ILE A 6 3.170 -6.805 8.615 1.00 25.00 H new ATOM 0 HG13 ILE A 6 2.298 -7.802 9.762 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.941 -4.069 9.576 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.132 -4.096 10.898 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.499 -4.900 9.353 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.762 -6.828 8.101 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.394 -6.202 9.726 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.280 -5.189 8.561 1.00 25.00 H new ATOM 113 N LYS A 7 4.436 -5.813 13.516 1.00 25.00 N ATOM 114 CA LYS A 7 5.157 -5.110 14.551 1.00 25.00 C ATOM 115 C LYS A 7 6.429 -5.812 14.969 1.00 25.00 C ATOM 116 O LYS A 7 7.414 -5.182 15.366 1.00 25.00 O ATOM 117 CB LYS A 7 4.239 -4.956 15.760 1.00 25.00 C ATOM 118 CG LYS A 7 4.661 -3.831 16.596 1.00 25.00 C ATOM 119 CD LYS A 7 3.914 -3.747 17.910 1.00 25.00 C ATOM 120 CE LYS A 7 4.442 -2.580 18.738 1.00 25.00 C ATOM 121 NZ LYS A 7 3.786 -2.495 20.085 1.00 25.00 N ATOM 0 H LYS A 7 3.497 -6.105 13.786 1.00 25.00 H new ATOM 0 HA LYS A 7 5.453 -4.141 14.150 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.213 -4.801 15.425 1.00 25.00 H new ATOM 0 HB3 LYS A 7 4.247 -5.874 16.347 1.00 25.00 H new ATOM 0 HG2 LYS A 7 5.729 -3.918 16.798 1.00 25.00 H new ATOM 0 HG3 LYS A 7 4.516 -2.903 16.044 1.00 25.00 H new ATOM 0 HD2 LYS A 7 2.848 -3.618 17.724 1.00 25.00 H new ATOM 0 HD3 LYS A 7 4.031 -4.678 18.464 1.00 25.00 H new ATOM 0 HE2 LYS A 7 5.519 -2.687 18.867 1.00 25.00 H new ATOM 0 HE3 LYS A 7 4.277 -1.649 18.196 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 4.177 -1.687 20.611 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 2.761 -2.366 19.964 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 3.965 -3.372 20.614 1.00 25.00 H new ATOM 135 N THR A 8 6.415 -7.121 14.868 1.00 25.00 N ATOM 136 CA THR A 8 7.579 -7.912 15.198 1.00 25.00 C ATOM 137 C THR A 8 8.578 -7.877 14.063 1.00 25.00 C ATOM 138 O THR A 8 9.785 -7.770 14.260 1.00 25.00 O ATOM 139 CB THR A 8 7.181 -9.363 15.552 1.00 25.00 C ATOM 140 OG1 THR A 8 6.134 -9.334 16.528 1.00 25.00 O ATOM 141 CG2 THR A 8 8.351 -10.129 16.140 1.00 25.00 C ATOM 0 H THR A 8 5.608 -7.663 14.559 1.00 25.00 H new ATOM 0 HA THR A 8 8.052 -7.479 16.079 1.00 25.00 H new ATOM 0 HB THR A 8 6.857 -9.858 14.636 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.304 -9.025 16.108 1.00 25.00 H new ATOM 0 HG21 THR A 8 8.038 -11.146 16.378 1.00 25.00 H new ATOM 0 HG22 THR A 8 9.166 -10.160 15.417 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.691 -9.632 17.049 1.00 25.00 H new ATOM 149 N LEU A 9 8.041 -7.919 12.865 1.00 25.00 N ATOM 150 CA LEU A 9 8.831 -7.919 11.649 1.00 25.00 C ATOM 151 C LEU A 9 9.555 -6.590 11.431 1.00 25.00 C ATOM 152 O LEU A 9 10.681 -6.571 10.937 1.00 25.00 O ATOM 153 CB LEU A 9 7.925 -8.236 10.452 1.00 25.00 C ATOM 154 CG LEU A 9 8.600 -8.588 9.119 1.00 25.00 C ATOM 155 CD1 LEU A 9 9.497 -9.827 9.230 1.00 25.00 C ATOM 156 CD2 LEU A 9 7.509 -8.839 8.079 1.00 25.00 C ATOM 0 H LEU A 9 7.035 -7.955 12.703 1.00 25.00 H new ATOM 0 HA LEU A 9 9.598 -8.687 11.747 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.280 -9.069 10.731 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.279 -7.375 10.283 1.00 25.00 H new ATOM 0 HG LEU A 9 9.238 -7.754 8.827 1.00 25.00 H new ATOM 0 HD11 LEU A 9 9.952 -10.035 8.261 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.280 -9.645 9.967 1.00 25.00 H new ATOM 0 HD13 LEU A 9 8.898 -10.683 9.541 1.00 25.00 H new ATOM 0 HD21 LEU A 9 7.968 -9.091 7.123 1.00 25.00 H new ATOM 0 HD22 LEU A 9 6.877 -9.664 8.407 1.00 25.00 H new ATOM 0 HD23 LEU A 9 6.902 -7.941 7.964 1.00 25.00 H new ATOM 168 N LEU A 10 8.929 -5.481 11.804 1.00 25.00 N ATOM 169 CA LEU A 10 9.502 -4.181 11.566 1.00 25.00 C ATOM 170 C LEU A 10 10.648 -3.831 12.521 1.00 25.00 C ATOM 171 O LEU A 10 11.369 -2.862 12.324 1.00 25.00 O ATOM 172 CB LEU A 10 8.417 -3.085 11.540 1.00 25.00 C ATOM 173 CG LEU A 10 7.634 -2.722 12.814 1.00 25.00 C ATOM 174 CD1 LEU A 10 8.412 -1.813 13.765 1.00 25.00 C ATOM 175 CD2 LEU A 10 6.336 -2.021 12.410 1.00 25.00 C ATOM 0 H LEU A 10 8.023 -5.466 12.273 1.00 25.00 H new ATOM 0 HA LEU A 10 9.955 -4.228 10.576 1.00 25.00 H new ATOM 0 HB2 LEU A 10 8.893 -2.171 11.185 1.00 25.00 H new ATOM 0 HB3 LEU A 10 7.685 -3.376 10.786 1.00 25.00 H new ATOM 0 HG LEU A 10 7.441 -3.652 13.349 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.802 -1.596 14.642 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.330 -2.312 14.076 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.660 -0.881 13.256 1.00 25.00 H new ATOM 0 HD21 LEU A 10 5.771 -1.758 13.304 1.00 25.00 H new ATOM 0 HD22 LEU A 10 6.570 -1.116 11.850 1.00 25.00 H new ATOM 0 HD23 LEU A 10 5.740 -2.689 11.788 1.00 25.00 H new