USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.342 K(o=-0.34,f=-1.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -0.551 -3.615 3.294 1.00 0.00 N ATOM 25 CA ALA A 3 0.297 -3.539 4.523 1.00 0.00 C ATOM 26 C ALA A 3 1.745 -2.974 4.302 1.00 0.00 C ATOM 27 O ALA A 3 2.263 -2.241 5.147 1.00 0.00 O ATOM 28 CB ALA A 3 0.279 -4.936 5.125 1.00 0.00 C ATOM 0 HA ALA A 3 -0.119 -2.801 5.210 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.884 -4.949 6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.746 -5.214 5.369 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.687 -5.647 4.407 1.00 0.00 H new ATOM 34 N GLU A 4 2.414 -3.319 3.191 1.00 0.00 N ATOM 35 CA GLU A 4 3.638 -2.607 2.719 1.00 0.00 C ATOM 36 C GLU A 4 3.361 -1.082 2.402 1.00 0.00 C ATOM 37 O GLU A 4 4.107 -0.195 2.829 1.00 0.00 O ATOM 38 CB GLU A 4 4.131 -3.351 1.478 1.00 0.00 C ATOM 39 CG GLU A 4 4.732 -4.765 1.701 1.00 0.00 C ATOM 40 CD GLU A 4 4.880 -5.563 0.427 1.00 0.00 C ATOM 41 OE1 GLU A 4 3.876 -6.159 -0.014 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.998 -5.620 -0.122 1.00 0.00 O ATOM 0 H GLU A 4 2.133 -4.093 2.589 1.00 0.00 H new ATOM 0 HA GLU A 4 4.395 -2.607 3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.296 -3.443 0.783 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.886 -2.734 0.990 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.709 -4.666 2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.097 -5.316 2.394 1.00 0.00 H new ATOM 49 N ALA A 5 2.245 -0.791 1.692 1.00 0.00 N ATOM 50 CA ALA A 5 1.686 0.586 1.557 1.00 0.00 C ATOM 51 C ALA A 5 1.427 1.284 2.928 1.00 0.00 C ATOM 52 O ALA A 5 1.842 2.428 3.064 1.00 0.00 O ATOM 53 CB ALA A 5 0.347 0.435 0.825 1.00 0.00 C ATOM 0 H ALA A 5 1.704 -1.499 1.196 1.00 0.00 H new ATOM 0 HA ALA A 5 2.406 1.207 1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.110 1.416 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.516 -0.017 -0.153 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.317 -0.202 1.409 1.00 0.00 H new ATOM 59 N ALA A 6 0.763 0.645 3.913 1.00 0.00 N ATOM 60 CA ALA A 6 0.686 1.145 5.310 1.00 0.00 C ATOM 61 C ALA A 6 2.056 1.379 6.034 1.00 0.00 C ATOM 62 O ALA A 6 2.191 2.404 6.709 1.00 0.00 O ATOM 63 CB ALA A 6 -0.057 0.056 6.062 1.00 0.00 C ATOM 0 H ALA A 6 0.264 -0.232 3.767 1.00 0.00 H new ATOM 0 HA ALA A 6 0.212 2.127 5.291 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.160 0.342 7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.046 -0.079 5.623 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.501 -0.878 5.995 1.00 0.00 H new ATOM 69 N LYS A 7 3.060 0.470 5.894 1.00 0.00 N ATOM 70 CA LYS A 7 4.450 0.759 6.362 1.00 0.00 C ATOM 71 C LYS A 7 5.103 2.023 5.700 1.00 0.00 C ATOM 72 O LYS A 7 5.741 2.809 6.403 1.00 0.00 O ATOM 73 CB LYS A 7 5.302 -0.532 6.231 1.00 0.00 C ATOM 74 CG LYS A 7 6.718 -0.481 6.866 1.00 0.00 C ATOM 75 CD LYS A 7 6.717 -0.252 8.400 1.00 0.00 C ATOM 76 CE LYS A 7 8.094 0.035 9.021 1.00 0.00 C ATOM 77 NZ LYS A 7 8.901 -1.217 9.130 1.00 0.00 N ATOM 0 H LYS A 7 2.940 -0.450 5.471 1.00 0.00 H new ATOM 0 HA LYS A 7 4.405 1.041 7.414 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.751 -1.355 6.686 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.409 -0.767 5.172 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.235 -1.416 6.649 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.289 0.317 6.391 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.053 0.583 8.626 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.296 -1.134 8.882 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.627 0.764 8.411 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.967 0.478 10.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.826 -0.998 9.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.400 -1.902 9.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.040 -1.624 8.183 1.00 0.00 H new ATOM 91 N ALA A 8 4.946 2.219 4.382 1.00 0.00 N ATOM 92 CA ALA A 8 5.254 3.504 3.709 1.00 0.00 C ATOM 93 C ALA A 8 4.410 4.728 4.211 1.00 0.00 C ATOM 94 O ALA A 8 4.977 5.794 4.419 1.00 0.00 O ATOM 95 CB ALA A 8 4.964 3.305 2.235 1.00 0.00 C ATOM 0 H ALA A 8 4.603 1.497 3.748 1.00 0.00 H new ATOM 0 HA ALA A 8 6.294 3.746 3.930 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.176 4.228 1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.592 2.504 1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.915 3.041 2.103 1.00 0.00 H new ATOM 101 N HIS A 9 3.075 4.586 4.395 1.00 0.00 N ATOM 102 CA HIS A 9 2.215 5.607 5.064 1.00 0.00 C ATOM 103 C HIS A 9 2.730 6.039 6.489 1.00 0.00 C ATOM 104 O HIS A 9 3.057 7.219 6.628 1.00 0.00 O ATOM 105 CB HIS A 9 0.760 5.059 4.949 1.00 0.00 C ATOM 106 CG HIS A 9 0.090 4.739 3.587 1.00 0.00 C ATOM 107 ND1 HIS A 9 -0.842 3.694 3.461 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.344 5.297 2.346 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.194 3.748 2.101 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.526 4.747 1.475 1.00 0.00 N ATOM 0 H HIS A 9 2.559 3.762 4.086 1.00 0.00 H new ATOM 0 HA HIS A 9 2.254 6.580 4.575 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.727 4.141 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.115 5.781 5.450 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.098 6.035 2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.899 3.085 1.622 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.659 5.035 0.506 1.00 0.00 H new ATOM 118 N ALA A 10 2.899 5.138 7.487 1.00 0.00 N ATOM 119 CA ALA A 10 3.660 5.431 8.728 1.00 0.00 C ATOM 120 C ALA A 10 5.100 6.033 8.553 1.00 0.00 C ATOM 121 O ALA A 10 5.409 7.056 9.166 1.00 0.00 O ATOM 122 CB ALA A 10 3.710 4.053 9.428 1.00 0.00 C ATOM 0 H ALA A 10 2.515 4.194 7.456 1.00 0.00 H new ATOM 0 HA ALA A 10 3.167 6.227 9.286 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.254 4.142 10.368 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.695 3.709 9.627 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.216 3.335 8.783 1.00 0.00 H new ATOM 128 N LYS A 11 5.957 5.431 7.699 1.00 0.00 N ATOM 129 CA LYS A 11 7.324 5.992 7.415 1.00 0.00 C ATOM 130 C LYS A 11 7.361 7.462 6.863 1.00 0.00 C ATOM 131 O LYS A 11 8.194 8.277 7.282 1.00 0.00 O ATOM 132 CB LYS A 11 8.095 4.991 6.510 1.00 0.00 C ATOM 133 CG LYS A 11 9.594 5.275 6.195 1.00 0.00 C ATOM 134 CD LYS A 11 10.596 5.027 7.348 1.00 0.00 C ATOM 135 CE LYS A 11 10.756 6.161 8.378 1.00 0.00 C ATOM 136 NZ LYS A 11 11.601 7.315 7.967 1.00 0.00 N ATOM 0 H LYS A 11 5.744 4.570 7.195 1.00 0.00 H new ATOM 0 HA LYS A 11 7.826 6.097 8.377 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.035 4.008 6.977 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.564 4.926 5.561 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.888 4.657 5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.686 6.314 5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.289 4.126 7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.574 4.822 6.912 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.764 6.537 8.629 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.177 5.737 9.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.635 8.012 8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.564 6.983 7.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.195 7.757 7.118 1.00 0.00 H new