USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -135:sc= -0.0254 (180deg=-0.449) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.122 6.376 10.263 1.00 0.00 N ATOM 36 CA LYS A 3 0.512 6.275 8.861 1.00 0.00 C ATOM 37 C LYS A 3 0.788 4.834 8.466 1.00 0.00 C ATOM 38 O LYS A 3 1.391 4.579 7.423 1.00 0.00 O ATOM 39 CB LYS A 3 1.743 7.141 8.585 1.00 0.00 C ATOM 40 CG LYS A 3 2.987 6.686 9.330 1.00 0.00 C ATOM 41 CD LYS A 3 3.815 7.868 9.813 1.00 0.00 C ATOM 42 CE LYS A 3 5.280 7.714 9.439 1.00 0.00 C ATOM 43 NZ LYS A 3 5.924 9.028 9.160 1.00 0.00 N ATOM 0 HA LYS A 3 -0.320 6.638 8.258 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.948 7.135 7.515 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.521 8.172 8.861 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.697 6.072 10.182 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.594 6.059 8.677 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.423 8.789 9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.723 7.960 10.895 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.811 7.215 10.249 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.365 7.074 8.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.922 8.879 8.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.434 9.494 8.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.866 9.630 10.006 1.00 0.00 H new ATOM 57 N VAL A 4 0.297 3.882 9.263 1.00 0.00 N ATOM 58 CA VAL A 4 0.459 2.474 8.922 1.00 0.00 C ATOM 59 C VAL A 4 -0.120 2.246 7.533 1.00 0.00 C ATOM 60 O VAL A 4 0.209 1.280 6.845 1.00 0.00 O ATOM 61 CB VAL A 4 -0.240 1.549 9.939 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.728 1.857 10.009 1.00 0.00 C ATOM 63 CG2 VAL A 4 -0.005 0.089 9.584 1.00 0.00 C ATOM 0 H VAL A 4 -0.206 4.059 10.132 1.00 0.00 H new ATOM 0 HA VAL A 4 1.521 2.231 8.944 1.00 0.00 H new ATOM 0 HB VAL A 4 0.191 1.732 10.923 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.203 1.194 10.732 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.871 2.893 10.318 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.177 1.706 9.028 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.506 -0.548 10.313 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.405 -0.113 8.590 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.065 -0.120 9.594 1.00 0.00 H new ATOM 73 N SER A 5 -0.968 3.191 7.132 1.00 0.00 N ATOM 74 CA SER A 5 -1.606 3.194 5.831 1.00 0.00 C ATOM 75 C SER A 5 -0.617 2.821 4.740 1.00 0.00 C ATOM 76 O SER A 5 -0.975 2.212 3.734 1.00 0.00 O ATOM 77 CB SER A 5 -2.168 4.591 5.568 1.00 0.00 C ATOM 78 OG SER A 5 -3.115 4.579 4.514 1.00 0.00 O ATOM 0 H SER A 5 -1.231 3.985 7.716 1.00 0.00 H new ATOM 0 HA SER A 5 -2.408 2.456 5.823 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.636 4.973 6.475 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.353 5.271 5.319 1.00 0.00 H new ATOM 0 HG SER A 5 -3.457 5.486 4.371 1.00 0.00 H new ATOM 84 N LYS A 6 0.632 3.191 4.962 1.00 0.00 N ATOM 85 CA LYS A 6 1.700 2.901 4.017 1.00 0.00 C ATOM 86 C LYS A 6 1.818 1.399 3.805 1.00 0.00 C ATOM 87 O LYS A 6 1.917 0.928 2.672 1.00 0.00 O ATOM 88 CB LYS A 6 3.029 3.473 4.517 1.00 0.00 C ATOM 89 CG LYS A 6 3.647 4.490 3.572 1.00 0.00 C ATOM 90 CD LYS A 6 3.004 5.859 3.726 1.00 0.00 C ATOM 91 CE LYS A 6 1.992 6.129 2.623 1.00 0.00 C ATOM 92 NZ LYS A 6 0.591 6.028 3.117 1.00 0.00 N ATOM 0 H LYS A 6 0.935 3.697 5.795 1.00 0.00 H new ATOM 0 HA LYS A 6 1.459 3.373 3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.871 3.941 5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.733 2.655 4.668 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.717 4.566 3.767 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.534 4.148 2.543 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.512 5.923 4.696 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.776 6.628 3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.161 7.124 2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.142 5.418 1.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.022 5.481 2.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.582 5.551 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.188 6.982 3.216 1.00 0.00 H new ATOM 106 N ARG A 7 1.786 0.648 4.902 1.00 0.00 N ATOM 107 CA ARG A 7 1.868 -0.803 4.821 1.00 0.00 C ATOM 108 C ARG A 7 0.689 -1.340 4.024 1.00 0.00 C ATOM 109 O ARG A 7 0.852 -2.187 3.146 1.00 0.00 O ATOM 110 CB ARG A 7 1.885 -1.423 6.217 1.00 0.00 C ATOM 111 CG ARG A 7 3.266 -1.462 6.850 1.00 0.00 C ATOM 112 CD ARG A 7 3.412 -2.643 7.797 1.00 0.00 C ATOM 113 NE ARG A 7 3.910 -3.834 7.114 1.00 0.00 N ATOM 114 CZ ARG A 7 5.164 -3.974 6.688 1.00 0.00 C ATOM 115 NH1 ARG A 7 6.048 -3.002 6.874 1.00 0.00 N ATOM 116 NH2 ARG A 7 5.534 -5.090 6.075 1.00 0.00 N ATOM 0 H ARG A 7 1.705 1.018 5.849 1.00 0.00 H new ATOM 0 HA ARG A 7 2.796 -1.072 4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.214 -0.858 6.864 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.492 -2.438 6.159 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.024 -1.525 6.069 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.445 -0.534 7.394 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.093 -2.377 8.605 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.447 -2.864 8.253 1.00 0.00 H new ATOM 0 HE ARG A 7 3.260 -4.603 6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.768 -2.142 7.346 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.007 -3.115 6.546 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.858 -5.840 5.930 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.494 -5.198 5.748 1.00 0.00 H new ATOM 130 N LEU A 8 -0.498 -0.821 4.321 1.00 0.00 N ATOM 131 CA LEU A 8 -1.699 -1.230 3.612 1.00 0.00 C ATOM 132 C LEU A 8 -1.592 -0.810 2.155 1.00 0.00 C ATOM 133 O LEU A 8 -1.940 -1.569 1.250 1.00 0.00 O ATOM 134 CB LEU A 8 -2.942 -0.608 4.252 1.00 0.00 C ATOM 135 CG LEU A 8 -3.618 -1.469 5.324 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.748 -0.697 6.629 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.983 -1.944 4.848 1.00 0.00 C ATOM 0 H LEU A 8 -0.651 -0.119 5.045 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.794 -2.314 3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.664 0.347 4.697 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.668 -0.395 3.467 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.993 -2.344 5.503 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.230 -1.326 7.377 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.758 -0.409 6.981 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.349 0.197 6.464 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.447 -2.554 5.623 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.615 -1.081 4.638 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.866 -2.537 3.941 1.00 0.00 H new ATOM 149 N GLU A 9 -1.084 0.400 1.935 1.00 0.00 N ATOM 150 CA GLU A 9 -0.906 0.910 0.586 1.00 0.00 C ATOM 151 C GLU A 9 0.103 0.051 -0.168 1.00 0.00 C ATOM 152 O GLU A 9 0.054 -0.048 -1.394 1.00 0.00 O ATOM 153 CB GLU A 9 -0.436 2.366 0.621 1.00 0.00 C ATOM 154 CG GLU A 9 -1.523 3.346 1.030 1.00 0.00 C ATOM 155 CD GLU A 9 -1.552 4.585 0.155 1.00 0.00 C ATOM 156 OE1 GLU A 9 -0.482 4.972 -0.360 1.00 0.00 O ATOM 157 OE2 GLU A 9 -2.644 5.167 -0.015 1.00 0.00 O ATOM 0 H GLU A 9 -0.791 1.040 2.673 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.865 0.868 0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.400 2.453 1.315 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.062 2.642 -0.365 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.492 2.849 0.982 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.368 3.642 2.068 1.00 0.00 H new ATOM 164 N LYS A 10 1.012 -0.580 0.575 1.00 0.00 N ATOM 165 CA LYS A 10 2.019 -1.441 -0.028 1.00 0.00 C ATOM 166 C LYS A 10 1.371 -2.703 -0.583 1.00 0.00 C ATOM 167 O LYS A 10 1.738 -3.185 -1.655 1.00 0.00 O ATOM 168 CB LYS A 10 3.092 -1.809 0.998 1.00 0.00 C ATOM 169 CG LYS A 10 4.490 -1.903 0.410 1.00 0.00 C ATOM 170 CD LYS A 10 5.339 -2.923 1.151 1.00 0.00 C ATOM 171 CE LYS A 10 6.487 -3.424 0.289 1.00 0.00 C ATOM 172 NZ LYS A 10 7.643 -2.486 0.303 1.00 0.00 N ATOM 0 H LYS A 10 1.069 -0.509 1.591 1.00 0.00 H new ATOM 0 HA LYS A 10 2.491 -0.898 -0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.091 -1.065 1.795 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.834 -2.765 1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.425 -2.178 -0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.971 -0.926 0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.735 -2.475 2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.716 -3.765 1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.809 -4.402 0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.140 -3.557 -0.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.404 -2.864 -0.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.343 -1.560 -0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.991 -2.378 1.277 1.00 0.00 H new ATOM 186 N LEU A 11 0.397 -3.230 0.154 1.00 0.00 N ATOM 187 CA LEU A 11 -0.312 -4.432 -0.265 1.00 0.00 C ATOM 188 C LEU A 11 -1.203 -4.139 -1.469 1.00 0.00 C ATOM 189 O LEU A 11 -1.317 -4.956 -2.383 1.00 0.00 O ATOM 190 CB LEU A 11 -1.152 -4.984 0.890 1.00 0.00 C ATOM 191 CG LEU A 11 -0.585 -6.236 1.562 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.512 -5.862 2.547 1.00 0.00 C ATOM 193 CD2 LEU A 11 -1.691 -7.012 2.261 1.00 0.00 C ATOM 0 H LEU A 11 0.082 -2.843 1.043 1.00 0.00 H new ATOM 0 HA LEU A 11 0.425 -5.181 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.263 -4.204 1.644 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.151 -5.211 0.517 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.151 -6.875 0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.904 -6.765 3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.316 -5.349 2.019 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.104 -5.203 3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.270 -7.899 2.734 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.154 -6.382 3.020 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.443 -7.312 1.531 1.00 0.00 H new