USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 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 SER N :NH3+ -141:sc= 0.19 (180deg=0.0464) USER MOD Single : A 1 SER OG : rot 180:sc= 0.1 USER MOD Single : A 7 GLN : amide:sc= -0.0921 X(o=-0.092,f=-0.32) USER MOD Single : A 9 MET CE :methyl -127:sc= -0.0356 (180deg=-1.92) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.070 0.445 -5.192 1.00 0.00 N ATOM 2 CA SER A 1 5.590 1.855 -5.112 1.00 0.00 C ATOM 3 C SER A 1 6.045 2.494 -3.798 1.00 0.00 C ATOM 4 O SER A 1 6.569 1.831 -2.924 1.00 0.00 O ATOM 5 CB SER A 1 4.066 1.758 -5.161 1.00 0.00 C ATOM 6 OG SER A 1 3.625 0.818 -4.190 1.00 0.00 O ATOM 0 H1 SER A 1 6.369 0.235 -6.166 1.00 0.00 H new ATOM 0 H2 SER A 1 6.875 0.315 -4.547 1.00 0.00 H new ATOM 0 H3 SER A 1 5.301 -0.200 -4.919 1.00 0.00 H new ATOM 0 HA SER A 1 5.985 2.472 -5.919 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.621 2.734 -4.968 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.741 1.451 -6.155 1.00 0.00 H new ATOM 0 HG SER A 1 2.647 0.754 -4.217 1.00 0.00 H new ATOM 14 N VAL A 2 5.850 3.777 -3.654 1.00 0.00 N ATOM 15 CA VAL A 2 6.271 4.462 -2.395 1.00 0.00 C ATOM 16 C VAL A 2 5.509 3.883 -1.200 1.00 0.00 C ATOM 17 O VAL A 2 6.098 3.422 -0.242 1.00 0.00 O ATOM 18 CB VAL A 2 5.906 5.932 -2.599 1.00 0.00 C ATOM 19 CG1 VAL A 2 6.293 6.732 -1.352 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.661 6.481 -3.811 1.00 0.00 C ATOM 0 H VAL A 2 5.418 4.381 -4.353 1.00 0.00 H new ATOM 0 HA VAL A 2 7.334 4.331 -2.191 1.00 0.00 H new ATOM 0 HB VAL A 2 4.833 6.020 -2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.033 7.781 -1.497 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.756 6.341 -0.488 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.366 6.645 -1.182 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.401 7.529 -3.957 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.734 6.393 -3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.386 5.912 -4.699 1.00 0.00 H new ATOM 30 N ALA A 3 4.204 3.900 -1.254 1.00 0.00 N ATOM 31 CA ALA A 3 3.400 3.347 -0.124 1.00 0.00 C ATOM 32 C ALA A 3 3.753 1.874 0.107 1.00 0.00 C ATOM 33 O ALA A 3 3.484 1.320 1.155 1.00 0.00 O ATOM 34 CB ALA A 3 1.943 3.484 -0.567 1.00 0.00 C ATOM 0 H ALA A 3 3.659 4.273 -2.032 1.00 0.00 H new ATOM 0 HA ALA A 3 3.592 3.871 0.812 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.288 3.098 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.714 4.535 -0.746 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.787 2.918 -1.485 1.00 0.00 H new ATOM 40 N GLY A 4 4.356 1.238 -0.863 1.00 0.00 N ATOM 41 CA GLY A 4 4.726 -0.197 -0.699 1.00 0.00 C ATOM 42 C GLY A 4 5.931 -0.309 0.235 1.00 0.00 C ATOM 43 O GLY A 4 6.066 -1.263 0.976 1.00 0.00 O ATOM 0 H GLY A 4 4.608 1.651 -1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.884 -0.757 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.962 -0.636 -1.668 1.00 0.00 H new ATOM 47 N ARG A 5 6.807 0.660 0.206 1.00 0.00 N ATOM 48 CA ARG A 5 8.003 0.607 1.095 1.00 0.00 C ATOM 49 C ARG A 5 7.787 1.475 2.340 1.00 0.00 C ATOM 50 O ARG A 5 8.607 1.491 3.237 1.00 0.00 O ATOM 51 CB ARG A 5 9.155 1.153 0.249 1.00 0.00 C ATOM 52 CG ARG A 5 10.365 0.224 0.371 1.00 0.00 C ATOM 53 CD ARG A 5 11.200 0.632 1.588 1.00 0.00 C ATOM 54 NE ARG A 5 11.759 1.971 1.243 1.00 0.00 N ATOM 55 CZ ARG A 5 12.640 2.548 2.022 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.042 1.966 3.123 1.00 0.00 N ATOM 57 NH2 ARG A 5 13.122 3.716 1.696 1.00 0.00 N ATOM 0 H ARG A 5 6.746 1.483 -0.393 1.00 0.00 H new ATOM 0 HA ARG A 5 8.203 -0.404 1.450 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.848 1.232 -0.794 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.419 2.157 0.581 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.035 -0.810 0.473 1.00 0.00 H new ATOM 0 HG3 ARG A 5 10.971 0.277 -0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.587 0.680 2.488 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.994 -0.089 1.781 1.00 0.00 H new ATOM 0 HE ARG A 5 11.452 2.442 0.392 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.669 1.053 3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.729 2.425 3.721 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.812 4.174 0.839 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.808 4.171 2.298 1.00 0.00 H new ATOM 71 N ALA A 6 6.688 2.189 2.412 1.00 0.00 N ATOM 72 CA ALA A 6 6.427 3.040 3.614 1.00 0.00 C ATOM 73 C ALA A 6 6.586 2.192 4.876 1.00 0.00 C ATOM 74 O ALA A 6 7.041 2.654 5.904 1.00 0.00 O ATOM 75 CB ALA A 6 4.981 3.516 3.463 1.00 0.00 C ATOM 0 H ALA A 6 5.965 2.218 1.693 1.00 0.00 H new ATOM 0 HA ALA A 6 7.117 3.880 3.693 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.716 4.148 4.310 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.880 4.086 2.539 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.315 2.653 3.431 1.00 0.00 H new ATOM 81 N GLN A 7 6.229 0.941 4.785 1.00 0.00 N ATOM 82 CA GLN A 7 6.369 0.026 5.951 1.00 0.00 C ATOM 83 C GLN A 7 7.483 -0.988 5.669 1.00 0.00 C ATOM 84 O GLN A 7 8.028 -1.595 6.570 1.00 0.00 O ATOM 85 CB GLN A 7 5.015 -0.675 6.070 1.00 0.00 C ATOM 86 CG GLN A 7 5.042 -1.648 7.252 1.00 0.00 C ATOM 87 CD GLN A 7 5.136 -0.860 8.559 1.00 0.00 C ATOM 88 OE1 GLN A 7 4.363 0.049 8.792 1.00 0.00 O ATOM 89 NE2 GLN A 7 6.057 -1.172 9.429 1.00 0.00 N ATOM 0 H GLN A 7 5.843 0.510 3.945 1.00 0.00 H new ATOM 0 HA GLN A 7 6.630 0.549 6.871 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.224 0.062 6.210 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.790 -1.212 5.149 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.143 -2.264 7.250 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.892 -2.324 7.161 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.706 -1.935 9.234 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.128 -0.653 10.304 1.00 0.00 H new ATOM 98 N GLY A 8 7.825 -1.172 4.417 1.00 0.00 N ATOM 99 CA GLY A 8 8.902 -2.138 4.065 1.00 0.00 C ATOM 100 C GLY A 8 8.281 -3.503 3.765 1.00 0.00 C ATOM 101 O GLY A 8 8.685 -4.512 4.307 1.00 0.00 O ATOM 0 H GLY A 8 7.401 -0.691 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.458 -1.780 3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.613 -2.222 4.887 1.00 0.00 H new ATOM 105 N MET A 9 7.299 -3.539 2.903 1.00 0.00 N ATOM 106 CA MET A 9 6.647 -4.837 2.565 1.00 0.00 C ATOM 107 C MET A 9 7.000 -5.250 1.134 1.00 0.00 C ATOM 108 O MET A 9 6.427 -4.755 0.183 1.00 0.00 O ATOM 109 CB MET A 9 5.146 -4.571 2.692 1.00 0.00 C ATOM 110 CG MET A 9 4.800 -4.280 4.154 1.00 0.00 C ATOM 111 SD MET A 9 3.001 -4.187 4.341 1.00 0.00 S ATOM 112 CE MET A 9 2.771 -2.586 3.530 1.00 0.00 C ATOM 0 H MET A 9 6.921 -2.725 2.419 1.00 0.00 H new ATOM 0 HA MET A 9 6.974 -5.646 3.218 1.00 0.00 H new ATOM 0 HB2 MET A 9 4.862 -3.726 2.065 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.582 -5.434 2.339 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.203 -5.062 4.797 1.00 0.00 H new ATOM 0 HG3 MET A 9 5.258 -3.342 4.468 1.00 0.00 H new ATOM 0 HE1 MET A 9 2.210 -1.922 4.188 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.744 -2.145 3.313 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.220 -2.725 2.600 1.00 0.00 H new HETATM 122 N NH2 A 10 7.928 -6.146 0.940 1.00 0.00 N TER 125 NH2 A 10