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+ 166:sc= 0.162! (180deg=-0.325!) USER MOD Single : A 9 HIS : no HD1:sc= -0.344 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 -0.843 -3.928 3.221 1.00 0.00 N ATOM 25 CA ALA A 3 -0.045 -3.739 4.470 1.00 0.00 C ATOM 26 C ALA A 3 1.410 -3.187 4.283 1.00 0.00 C ATOM 27 O ALA A 3 1.915 -2.470 5.148 1.00 0.00 O ATOM 28 CB ALA A 3 -0.098 -5.056 5.226 1.00 0.00 C ATOM 0 HA ALA A 3 -0.497 -2.932 5.046 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.473 -4.968 6.150 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.134 -5.299 5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.329 -5.847 4.609 1.00 0.00 H new ATOM 34 N GLU A 4 2.084 -3.516 3.170 1.00 0.00 N ATOM 35 CA GLU A 4 3.327 -2.798 2.750 1.00 0.00 C ATOM 36 C GLU A 4 3.086 -1.267 2.444 1.00 0.00 C ATOM 37 O GLU A 4 3.848 -0.399 2.882 1.00 0.00 O ATOM 38 CB GLU A 4 3.947 -3.523 1.553 1.00 0.00 C ATOM 39 CG GLU A 4 4.861 -4.742 1.869 1.00 0.00 C ATOM 40 CD GLU A 4 6.113 -4.412 2.662 1.00 0.00 C ATOM 41 OE1 GLU A 4 7.079 -3.865 2.100 1.00 0.00 O ATOM 42 OE2 GLU A 4 6.135 -4.643 3.887 1.00 0.00 O ATOM 0 H GLU A 4 1.803 -4.267 2.540 1.00 0.00 H new ATOM 0 HA GLU A 4 4.024 -2.817 3.588 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.139 -3.863 0.906 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.530 -2.800 0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.280 -5.479 2.424 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.156 -5.210 0.930 1.00 0.00 H new ATOM 49 N ALA A 5 2.011 -0.938 1.696 1.00 0.00 N ATOM 50 CA ALA A 5 1.502 0.462 1.578 1.00 0.00 C ATOM 51 C ALA A 5 1.186 1.118 2.962 1.00 0.00 C ATOM 52 O ALA A 5 1.630 2.241 3.158 1.00 0.00 O ATOM 53 CB ALA A 5 0.222 0.395 0.735 1.00 0.00 C ATOM 0 H ALA A 5 1.472 -1.619 1.160 1.00 0.00 H new ATOM 0 HA ALA A 5 2.272 1.083 1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.190 1.397 0.619 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.454 -0.017 -0.247 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.509 -0.243 1.233 1.00 0.00 H new ATOM 59 N ALA A 6 0.464 0.466 3.896 1.00 0.00 N ATOM 60 CA ALA A 6 0.329 0.933 5.307 1.00 0.00 C ATOM 61 C ALA A 6 1.664 1.145 6.114 1.00 0.00 C ATOM 62 O ALA A 6 1.771 2.134 6.843 1.00 0.00 O ATOM 63 CB ALA A 6 -0.459 -0.170 5.991 1.00 0.00 C ATOM 0 H ALA A 6 -0.044 -0.397 3.703 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.129 1.922 5.288 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.609 0.086 7.040 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.427 -0.282 5.503 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.092 -1.108 5.922 1.00 0.00 H new ATOM 69 N LYS A 7 2.667 0.240 5.987 1.00 0.00 N ATOM 70 CA LYS A 7 4.052 0.469 6.516 1.00 0.00 C ATOM 71 C LYS A 7 4.733 1.774 5.952 1.00 0.00 C ATOM 72 O LYS A 7 5.266 2.583 6.719 1.00 0.00 O ATOM 73 CB LYS A 7 4.764 -0.884 6.234 1.00 0.00 C ATOM 74 CG LYS A 7 6.249 -1.029 6.631 1.00 0.00 C ATOM 75 CD LYS A 7 6.689 -2.519 6.587 1.00 0.00 C ATOM 76 CE LYS A 7 8.093 -2.792 6.017 1.00 0.00 C ATOM 77 NZ LYS A 7 8.033 -2.765 4.529 1.00 0.00 N ATOM 0 H LYS A 7 2.550 -0.661 5.523 1.00 0.00 H new ATOM 0 HA LYS A 7 4.092 0.702 7.580 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.205 -1.667 6.747 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.685 -1.084 5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.870 -0.442 5.955 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.403 -0.629 7.633 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.645 -2.920 7.600 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.963 -3.074 5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.797 -2.042 6.378 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.456 -3.761 6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.997 -2.711 4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.571 -3.630 4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.489 -1.935 4.219 1.00 0.00 H new ATOM 91 N ALA A 8 4.668 2.003 4.628 1.00 0.00 N ATOM 92 CA ALA A 8 4.995 3.314 4.014 1.00 0.00 C ATOM 93 C ALA A 8 4.106 4.519 4.496 1.00 0.00 C ATOM 94 O ALA A 8 4.631 5.608 4.697 1.00 0.00 O ATOM 95 CB ALA A 8 4.802 3.152 2.522 1.00 0.00 C ATOM 0 H ALA A 8 4.389 1.292 3.952 1.00 0.00 H new ATOM 0 HA ALA A 8 6.014 3.564 4.311 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.031 4.093 2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.468 2.372 2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.768 2.874 2.317 1.00 0.00 H new ATOM 101 N HIS A 9 2.773 4.345 4.642 1.00 0.00 N ATOM 102 CA HIS A 9 1.865 5.333 5.302 1.00 0.00 C ATOM 103 C HIS A 9 2.284 5.743 6.764 1.00 0.00 C ATOM 104 O HIS A 9 2.370 6.947 7.001 1.00 0.00 O ATOM 105 CB HIS A 9 0.433 4.778 5.099 1.00 0.00 C ATOM 106 CG HIS A 9 -0.143 4.540 3.680 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.077 3.523 3.445 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.217 5.140 2.480 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.320 3.642 2.069 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.595 4.647 1.528 1.00 0.00 N ATOM 0 H HIS A 9 2.287 3.514 4.306 1.00 0.00 H new ATOM 0 HA HIS A 9 1.931 6.318 4.840 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.383 3.825 5.626 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.248 5.460 5.608 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.003 5.867 2.338 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.999 3.012 1.513 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.654 4.975 0.564 1.00 0.00 H new ATOM 118 N ALA A 10 2.569 4.816 7.703 1.00 0.00 N ATOM 119 CA ALA A 10 3.264 5.132 8.977 1.00 0.00 C ATOM 120 C ALA A 10 4.640 5.885 8.842 1.00 0.00 C ATOM 121 O ALA A 10 4.783 6.986 9.389 1.00 0.00 O ATOM 122 CB ALA A 10 3.399 3.738 9.640 1.00 0.00 C ATOM 0 H ALA A 10 2.327 3.830 7.604 1.00 0.00 H new ATOM 0 HA ALA A 10 2.701 5.856 9.566 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.903 3.839 10.601 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.408 3.311 9.794 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.981 3.082 8.992 1.00 0.00 H new ATOM 128 N LYS A 11 5.594 5.340 8.049 1.00 0.00 N ATOM 129 CA LYS A 11 6.887 6.058 7.745 1.00 0.00 C ATOM 130 C LYS A 11 6.742 7.518 7.173 1.00 0.00 C ATOM 131 O LYS A 11 7.518 8.431 7.465 1.00 0.00 O ATOM 132 CB LYS A 11 7.716 5.126 6.809 1.00 0.00 C ATOM 133 CG LYS A 11 9.173 5.586 6.495 1.00 0.00 C ATOM 134 CD LYS A 11 9.463 5.996 5.026 1.00 0.00 C ATOM 135 CE LYS A 11 8.701 7.253 4.567 1.00 0.00 C ATOM 136 NZ LYS A 11 9.038 7.656 3.181 1.00 0.00 N ATOM 0 H LYS A 11 5.510 4.424 7.609 1.00 0.00 H new ATOM 0 HA LYS A 11 7.403 6.239 8.688 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.759 4.136 7.263 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.179 5.022 5.866 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.411 6.432 7.140 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.853 4.778 6.765 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.533 6.170 4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.203 5.166 4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.629 7.068 4.636 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.926 8.076 5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.497 8.506 2.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.056 7.861 3.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.799 6.884 2.527 1.00 0.00 H new