USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 43 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 1 ASP N :NH3+ -124:sc= 0.159 (180deg=-0.63) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.472 K(o=-0.47,f=-3.1!) USER MOD Single : A 9 SER OG : rot 180:sc= -0.769 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.798 2.708 5.995 1.00 0.00 N ATOM 2 CA ASP A 1 -3.885 2.713 5.032 1.00 0.00 C ATOM 3 C ASP A 1 -3.531 1.789 3.865 1.00 0.00 C ATOM 4 O ASP A 1 -2.534 1.070 3.918 1.00 0.00 O ATOM 5 CB ASP A 1 -4.117 4.117 4.470 1.00 0.00 C ATOM 6 CG ASP A 1 -3.091 4.575 3.432 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.987 3.886 2.394 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.435 5.605 3.699 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.163 2.434 6.929 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.071 2.027 5.695 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.380 3.659 6.052 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.788 2.375 5.541 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.109 4.152 4.019 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.117 4.828 5.297 1.00 0.00 H new ATOM 12 N LYS A 2 -4.368 1.837 2.839 1.00 0.00 N ATOM 13 CA LYS A 2 -4.155 1.013 1.661 1.00 0.00 C ATOM 14 C LYS A 2 -4.208 1.894 0.411 1.00 0.00 C ATOM 15 O LYS A 2 -5.127 2.696 0.252 1.00 0.00 O ATOM 16 CB LYS A 2 -5.147 -0.151 1.635 1.00 0.00 C ATOM 17 CG LYS A 2 -5.199 -0.798 0.249 1.00 0.00 C ATOM 18 CD LYS A 2 -5.213 -2.324 0.355 1.00 0.00 C ATOM 19 CE LYS A 2 -6.070 -2.783 1.536 1.00 0.00 C ATOM 20 NZ LYS A 2 -6.781 -4.037 1.203 1.00 0.00 N ATOM 0 H LYS A 2 -5.195 2.433 2.799 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.165 0.558 1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.859 -0.896 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.139 0.206 1.911 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.089 -0.459 -0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.338 -0.479 -0.338 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.601 -2.753 -0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.194 -2.693 0.475 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.440 -2.937 2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.791 -2.007 1.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.358 -4.335 2.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.397 -3.879 0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.088 -4.780 0.979 1.00 0.00 H new ATOM 30 N ASN A 3 -3.212 1.715 -0.443 1.00 0.00 N ATOM 31 CA ASN A 3 -3.133 2.484 -1.673 1.00 0.00 C ATOM 32 C ASN A 3 -2.478 1.630 -2.762 1.00 0.00 C ATOM 33 O ASN A 3 -3.095 1.346 -3.787 1.00 0.00 O ATOM 34 CB ASN A 3 -2.283 3.742 -1.483 1.00 0.00 C ATOM 35 CG ASN A 3 -3.117 5.005 -1.706 1.00 0.00 C ATOM 36 OD1 ASN A 3 -4.326 4.962 -1.866 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.407 6.130 -1.708 1.00 0.00 N ATOM 0 H ASN A 3 -2.452 1.048 -0.308 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.145 2.773 -1.956 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.862 3.753 -0.478 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.445 3.728 -2.179 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.872 7.027 -1.849 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.397 6.096 -1.568 1.00 0.00 H new ATOM 43 N GLY A 4 -1.237 1.247 -2.501 1.00 0.00 N ATOM 44 CA GLY A 4 -0.491 0.432 -3.447 1.00 0.00 C ATOM 45 C GLY A 4 0.993 0.803 -3.438 1.00 0.00 C ATOM 46 O GLY A 4 1.851 -0.049 -3.663 1.00 0.00 O ATOM 0 H GLY A 4 -0.729 1.485 -1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.608 -0.622 -3.196 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.898 0.568 -4.449 1.00 0.00 H new ATOM 50 N ASP A 5 1.251 2.076 -3.175 1.00 0.00 N ATOM 51 CA ASP A 5 2.617 2.570 -3.134 1.00 0.00 C ATOM 52 C ASP A 5 2.818 3.397 -1.863 1.00 0.00 C ATOM 53 O ASP A 5 3.831 3.256 -1.180 1.00 0.00 O ATOM 54 CB ASP A 5 2.913 3.470 -4.335 1.00 0.00 C ATOM 55 CG ASP A 5 2.159 4.801 -4.348 1.00 0.00 C ATOM 56 OD1 ASP A 5 0.911 4.746 -4.319 1.00 0.00 O ATOM 57 OD2 ASP A 5 2.848 5.843 -4.387 1.00 0.00 O ATOM 0 H ASP A 5 0.537 2.780 -2.988 1.00 0.00 H new ATOM 0 HA ASP A 5 3.287 1.710 -3.153 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.983 3.676 -4.360 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.672 2.924 -5.247 1.00 0.00 H new ATOM 61 N GLY A 6 1.837 4.242 -1.585 1.00 0.00 N ATOM 62 CA GLY A 6 1.893 5.093 -0.407 1.00 0.00 C ATOM 63 C GLY A 6 2.397 4.311 0.809 1.00 0.00 C ATOM 64 O GLY A 6 3.542 4.477 1.227 1.00 0.00 O ATOM 0 H GLY A 6 0.999 4.356 -2.154 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.551 5.941 -0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.903 5.498 -0.199 1.00 0.00 H new ATOM 68 N GLU A 7 1.516 3.479 1.343 1.00 0.00 N ATOM 69 CA GLU A 7 1.857 2.672 2.503 1.00 0.00 C ATOM 70 C GLU A 7 2.776 1.519 2.097 1.00 0.00 C ATOM 71 O GLU A 7 2.308 0.488 1.612 1.00 0.00 O ATOM 72 CB GLU A 7 0.597 2.151 3.197 1.00 0.00 C ATOM 73 CG GLU A 7 -0.570 3.125 3.022 1.00 0.00 C ATOM 74 CD GLU A 7 -0.104 4.573 3.190 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.484 4.860 4.255 1.00 0.00 O ATOM 76 OE2 GLU A 7 -0.347 5.359 2.249 1.00 0.00 O ATOM 0 H GLU A 7 0.567 3.346 0.995 1.00 0.00 H new ATOM 0 HA GLU A 7 2.391 3.302 3.215 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.328 1.178 2.786 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.797 2.005 4.259 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.013 2.994 2.035 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.347 2.902 3.753 1.00 0.00 H new ATOM 81 N VAL A 8 4.066 1.730 2.308 1.00 0.00 N ATOM 82 CA VAL A 8 5.055 0.721 1.969 1.00 0.00 C ATOM 83 C VAL A 8 4.546 -0.110 0.790 1.00 0.00 C ATOM 84 O VAL A 8 4.706 -1.331 0.770 1.00 0.00 O ATOM 85 CB VAL A 8 5.382 -0.127 3.201 1.00 0.00 C ATOM 86 CG1 VAL A 8 4.163 -0.937 3.647 1.00 0.00 C ATOM 87 CG2 VAL A 8 6.581 -1.039 2.937 1.00 0.00 C ATOM 0 H VAL A 8 4.450 2.585 2.710 1.00 0.00 H new ATOM 0 HA VAL A 8 5.988 1.191 1.657 1.00 0.00 H new ATOM 0 HB VAL A 8 5.650 0.550 4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.422 -1.531 4.524 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.347 -0.259 3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.851 -1.599 2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.792 -1.630 3.828 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.355 -1.705 2.105 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.452 -0.432 2.690 1.00 0.00 H new ATOM 97 N SER A 9 3.942 0.583 -0.165 1.00 0.00 N ATOM 98 CA SER A 9 3.409 -0.077 -1.345 1.00 0.00 C ATOM 99 C SER A 9 2.848 -1.450 -0.968 1.00 0.00 C ATOM 100 O SER A 9 2.441 -1.667 0.172 1.00 0.00 O ATOM 101 CB SER A 9 4.479 -0.219 -2.428 1.00 0.00 C ATOM 102 OG SER A 9 5.283 0.952 -2.541 1.00 0.00 O ATOM 0 H SER A 9 3.810 1.594 -0.145 1.00 0.00 H new ATOM 0 HA SER A 9 2.605 0.539 -1.747 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.115 -1.075 -2.200 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.001 -0.424 -3.386 1.00 0.00 H new ATOM 0 HG SER A 9 5.955 0.821 -3.242 1.00 0.00 H new