USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 64 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 7 LYS NZ :NH3+ 151:sc= -0.331 (180deg=-1.6!) USER MOD Single : A 9 HIS : no HD1:sc= -0.165 X(o=-0.17,f=-0.43) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -1.930 -3.268 4.805 1.00 0.00 N ATOM 25 CA ALA A 3 -0.837 -3.196 5.816 1.00 0.00 C ATOM 26 C ALA A 3 0.576 -2.775 5.297 1.00 0.00 C ATOM 27 O ALA A 3 1.254 -1.991 5.963 1.00 0.00 O ATOM 28 CB ALA A 3 -0.837 -4.560 6.494 1.00 0.00 C ATOM 0 HA ALA A 3 -1.045 -2.376 6.503 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.057 -4.588 7.255 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.806 -4.734 6.961 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.648 -5.335 5.752 1.00 0.00 H new ATOM 34 N GLU A 4 1.042 -3.273 4.141 1.00 0.00 N ATOM 35 CA GLU A 4 2.235 -2.697 3.450 1.00 0.00 C ATOM 36 C GLU A 4 2.045 -1.183 3.041 1.00 0.00 C ATOM 37 O GLU A 4 2.928 -0.344 3.244 1.00 0.00 O ATOM 38 CB GLU A 4 2.548 -3.585 2.245 1.00 0.00 C ATOM 39 CG GLU A 4 3.118 -5.011 2.519 1.00 0.00 C ATOM 40 CD GLU A 4 4.524 -5.052 3.084 1.00 0.00 C ATOM 41 OE1 GLU A 4 4.732 -4.697 4.261 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.475 -5.311 2.324 1.00 0.00 O ATOM 0 H GLU A 4 0.623 -4.068 3.658 1.00 0.00 H new ATOM 0 HA GLU A 4 3.078 -2.688 4.140 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.632 -3.697 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.262 -3.055 1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.451 -5.523 3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.103 -5.575 1.586 1.00 0.00 H new ATOM 49 N ALA A 5 0.854 -0.844 2.508 1.00 0.00 N ATOM 50 CA ALA A 5 0.391 0.564 2.347 1.00 0.00 C ATOM 51 C ALA A 5 0.382 1.371 3.685 1.00 0.00 C ATOM 52 O ALA A 5 0.894 2.483 3.678 1.00 0.00 O ATOM 53 CB ALA A 5 -1.044 0.455 1.818 1.00 0.00 C ATOM 0 H ALA A 5 0.180 -1.533 2.175 1.00 0.00 H new ATOM 0 HA ALA A 5 1.069 1.100 1.682 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.455 1.454 1.673 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.042 -0.078 0.867 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.657 -0.089 2.537 1.00 0.00 H new ATOM 59 N ALA A 6 -0.168 0.856 4.803 1.00 0.00 N ATOM 60 CA ALA A 6 -0.009 1.470 6.149 1.00 0.00 C ATOM 61 C ALA A 6 1.463 1.656 6.665 1.00 0.00 C ATOM 62 O ALA A 6 1.749 2.701 7.251 1.00 0.00 O ATOM 63 CB ALA A 6 -0.706 0.509 7.093 1.00 0.00 C ATOM 0 H ALA A 6 -0.733 0.007 4.805 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.413 2.481 6.099 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.637 0.886 8.113 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.755 0.418 6.810 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.228 -0.469 7.035 1.00 0.00 H new ATOM 69 N LYS A 7 2.377 0.668 6.476 1.00 0.00 N ATOM 70 CA LYS A 7 3.849 0.867 6.710 1.00 0.00 C ATOM 71 C LYS A 7 4.455 2.080 5.913 1.00 0.00 C ATOM 72 O LYS A 7 5.172 2.905 6.484 1.00 0.00 O ATOM 73 CB LYS A 7 4.485 -0.514 6.369 1.00 0.00 C ATOM 74 CG LYS A 7 6.032 -0.605 6.271 1.00 0.00 C ATOM 75 CD LYS A 7 6.504 -1.813 5.430 1.00 0.00 C ATOM 76 CE LYS A 7 6.321 -1.624 3.902 1.00 0.00 C ATOM 77 NZ LYS A 7 6.653 -2.908 3.237 1.00 0.00 N ATOM 0 H LYS A 7 2.132 -0.272 6.164 1.00 0.00 H new ATOM 0 HA LYS A 7 4.065 1.156 7.739 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.157 -1.228 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.071 -0.845 5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.419 0.314 5.830 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.452 -0.679 7.274 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.557 -2.000 5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.954 -2.700 5.745 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.296 -1.331 3.675 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.969 -0.827 3.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.108 -2.993 2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.670 -2.934 3.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.414 -3.698 3.869 1.00 0.00 H new ATOM 91 N ALA A 8 4.156 2.179 4.608 1.00 0.00 N ATOM 92 CA ALA A 8 4.415 3.395 3.798 1.00 0.00 C ATOM 93 C ALA A 8 3.728 4.704 4.336 1.00 0.00 C ATOM 94 O ALA A 8 4.376 5.737 4.467 1.00 0.00 O ATOM 95 CB ALA A 8 3.890 3.047 2.417 1.00 0.00 C ATOM 0 H ALA A 8 3.727 1.421 4.078 1.00 0.00 H new ATOM 0 HA ALA A 8 5.478 3.636 3.822 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.040 3.893 1.747 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.426 2.179 2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.826 2.818 2.479 1.00 0.00 H new ATOM 101 N HIS A 9 2.420 4.662 4.679 1.00 0.00 N ATOM 102 CA HIS A 9 1.714 5.771 5.393 1.00 0.00 C ATOM 103 C HIS A 9 2.412 6.272 6.712 1.00 0.00 C ATOM 104 O HIS A 9 2.704 7.469 6.770 1.00 0.00 O ATOM 105 CB HIS A 9 0.227 5.317 5.472 1.00 0.00 C ATOM 106 CG HIS A 9 -0.596 5.009 4.190 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.613 4.040 4.170 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.379 5.483 2.911 1.00 0.00 C ATOM 109 CE1 HIS A 9 -2.018 4.044 2.816 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.303 4.942 2.097 1.00 0.00 N ATOM 0 H HIS A 9 1.819 3.864 4.473 1.00 0.00 H new ATOM 0 HA HIS A 9 1.767 6.715 4.850 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.202 4.418 6.088 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.313 6.092 6.017 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.400 6.171 2.615 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.795 3.414 2.408 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.441 5.168 1.112 1.00 0.00 H new ATOM 118 N ALA A 10 2.743 5.416 7.704 1.00 0.00 N ATOM 119 CA ALA A 10 3.675 5.767 8.807 1.00 0.00 C ATOM 120 C ALA A 10 5.068 6.350 8.368 1.00 0.00 C ATOM 121 O ALA A 10 5.462 7.427 8.828 1.00 0.00 O ATOM 122 CB ALA A 10 3.817 4.421 9.559 1.00 0.00 C ATOM 0 H ALA A 10 2.376 4.466 7.766 1.00 0.00 H new ATOM 0 HA ALA A 10 3.283 6.589 9.406 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.489 4.547 10.408 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.839 4.099 9.916 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.223 3.668 8.884 1.00 0.00 H new ATOM 128 N LYS A 11 5.769 5.669 7.431 1.00 0.00 N ATOM 129 CA LYS A 11 7.061 6.178 6.871 1.00 0.00 C ATOM 130 C LYS A 11 7.033 7.632 6.279 1.00 0.00 C ATOM 131 O LYS A 11 7.934 8.436 6.555 1.00 0.00 O ATOM 132 CB LYS A 11 7.597 5.103 5.881 1.00 0.00 C ATOM 133 CG LYS A 11 8.915 5.433 5.139 1.00 0.00 C ATOM 134 CD LYS A 11 10.156 5.643 6.052 1.00 0.00 C ATOM 135 CE LYS A 11 11.146 6.718 5.562 1.00 0.00 C ATOM 136 NZ LYS A 11 11.735 6.309 4.252 1.00 0.00 N ATOM 0 H LYS A 11 5.472 4.773 7.044 1.00 0.00 H new ATOM 0 HA LYS A 11 7.756 6.313 7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.741 4.174 6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.825 4.913 5.135 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.131 4.625 4.440 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.763 6.335 4.547 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.813 5.914 7.051 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.687 4.695 6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.635 7.675 5.457 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.937 6.858 6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.401 7.039 3.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.238 5.406 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.976 6.197 3.550 1.00 0.00 H new