USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 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+ -140:sc= 0.302 (180deg=0.0553) USER MOD Single : A 1 SER OG : rot 180:sc= 0.133 USER MOD Single : A 7 GLN : amide:sc= -0.249 X(o=-0.25,f=-0.7) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.759 1.183 -5.401 1.00 0.00 N ATOM 2 CA SER A 1 4.343 2.580 -5.084 1.00 0.00 C ATOM 3 C SER A 1 5.095 3.088 -3.851 1.00 0.00 C ATOM 4 O SER A 1 5.864 2.371 -3.242 1.00 0.00 O ATOM 5 CB SER A 1 2.844 2.491 -4.798 1.00 0.00 C ATOM 6 OG SER A 1 2.598 1.405 -3.914 1.00 0.00 O ATOM 0 H1 SER A 1 4.845 1.072 -6.431 1.00 0.00 H new ATOM 0 H2 SER A 1 5.676 0.984 -4.954 1.00 0.00 H new ATOM 0 H3 SER A 1 4.046 0.518 -5.039 1.00 0.00 H new ATOM 0 HA SER A 1 4.563 3.271 -5.898 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.491 3.422 -4.355 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.292 2.350 -5.728 1.00 0.00 H new ATOM 0 HG SER A 1 1.638 1.346 -3.727 1.00 0.00 H new ATOM 14 N VAL A 2 4.877 4.322 -3.479 1.00 0.00 N ATOM 15 CA VAL A 2 5.578 4.879 -2.285 1.00 0.00 C ATOM 16 C VAL A 2 5.178 4.098 -1.031 1.00 0.00 C ATOM 17 O VAL A 2 6.017 3.630 -0.286 1.00 0.00 O ATOM 18 CB VAL A 2 5.107 6.330 -2.186 1.00 0.00 C ATOM 19 CG1 VAL A 2 5.744 6.992 -0.963 1.00 0.00 C ATOM 20 CG2 VAL A 2 5.522 7.086 -3.449 1.00 0.00 C ATOM 0 H VAL A 2 4.244 4.968 -3.950 1.00 0.00 H new ATOM 0 HA VAL A 2 6.662 4.811 -2.373 1.00 0.00 H new ATOM 0 HB VAL A 2 4.022 6.354 -2.087 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.408 8.027 -0.893 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.449 6.453 -0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.829 6.969 -1.061 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.187 8.121 -3.380 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.607 7.062 -3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.068 6.615 -4.321 1.00 0.00 H new ATOM 30 N ALA A 3 3.902 3.950 -0.798 1.00 0.00 N ATOM 31 CA ALA A 3 3.443 3.195 0.405 1.00 0.00 C ATOM 32 C ALA A 3 3.967 1.756 0.359 1.00 0.00 C ATOM 33 O ALA A 3 3.977 1.059 1.354 1.00 0.00 O ATOM 34 CB ALA A 3 1.915 3.210 0.326 1.00 0.00 C ATOM 0 H ALA A 3 3.157 4.319 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 3 3.808 3.637 1.332 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.501 2.673 1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.560 4.241 0.339 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.594 2.728 -0.597 1.00 0.00 H new ATOM 40 N GLY A 4 4.404 1.307 -0.791 1.00 0.00 N ATOM 41 CA GLY A 4 4.927 -0.086 -0.899 1.00 0.00 C ATOM 42 C GLY A 4 6.149 -0.246 0.007 1.00 0.00 C ATOM 43 O GLY A 4 6.356 -1.284 0.606 1.00 0.00 O ATOM 0 H GLY A 4 4.421 1.845 -1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.154 -0.799 -0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.196 -0.305 -1.932 1.00 0.00 H new ATOM 47 N ARG A 5 6.959 0.773 0.113 1.00 0.00 N ATOM 48 CA ARG A 5 8.168 0.679 0.982 1.00 0.00 C ATOM 49 C ARG A 5 7.988 1.528 2.247 1.00 0.00 C ATOM 50 O ARG A 5 8.767 1.436 3.175 1.00 0.00 O ATOM 51 CB ARG A 5 9.317 1.221 0.134 1.00 0.00 C ATOM 52 CG ARG A 5 9.581 0.272 -1.039 1.00 0.00 C ATOM 53 CD ARG A 5 8.978 0.854 -2.320 1.00 0.00 C ATOM 54 NE ARG A 5 10.143 1.373 -3.095 1.00 0.00 N ATOM 55 CZ ARG A 5 10.018 1.683 -4.363 1.00 0.00 C ATOM 56 NH1 ARG A 5 8.868 1.545 -4.974 1.00 0.00 N ATOM 57 NH2 ARG A 5 11.049 2.133 -5.023 1.00 0.00 N ATOM 0 H ARG A 5 6.836 1.666 -0.364 1.00 0.00 H new ATOM 0 HA ARG A 5 8.353 -0.343 1.312 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.070 2.215 -0.238 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.216 1.322 0.743 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.654 0.124 -1.165 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.146 -0.706 -0.833 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.437 0.093 -2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.267 1.650 -2.096 1.00 0.00 H new ATOM 0 HE ARG A 5 11.045 1.488 -2.634 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.058 1.193 -4.463 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.782 1.789 -5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.947 2.242 -4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.957 2.375 -6.009 1.00 0.00 H new ATOM 71 N ALA A 6 6.968 2.349 2.294 1.00 0.00 N ATOM 72 CA ALA A 6 6.743 3.194 3.508 1.00 0.00 C ATOM 73 C ALA A 6 6.755 2.315 4.760 1.00 0.00 C ATOM 74 O ALA A 6 7.187 2.725 5.820 1.00 0.00 O ATOM 75 CB ALA A 6 5.365 3.824 3.307 1.00 0.00 C ATOM 0 H ALA A 6 6.284 2.471 1.547 1.00 0.00 H new ATOM 0 HA ALA A 6 7.517 3.951 3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.128 4.460 4.160 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.368 4.423 2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.615 3.038 3.221 1.00 0.00 H new ATOM 81 N GLN A 7 6.295 1.100 4.634 1.00 0.00 N ATOM 82 CA GLN A 7 6.288 0.172 5.799 1.00 0.00 C ATOM 83 C GLN A 7 7.326 -0.933 5.583 1.00 0.00 C ATOM 84 O GLN A 7 7.813 -1.534 6.522 1.00 0.00 O ATOM 85 CB GLN A 7 4.876 -0.414 5.832 1.00 0.00 C ATOM 86 CG GLN A 7 4.730 -1.327 7.051 1.00 0.00 C ATOM 87 CD GLN A 7 4.767 -0.485 8.328 1.00 0.00 C ATOM 88 OE1 GLN A 7 5.822 -0.242 8.878 1.00 0.00 O ATOM 89 NE2 GLN A 7 3.650 -0.028 8.826 1.00 0.00 N ATOM 0 H GLN A 7 5.922 0.709 3.769 1.00 0.00 H new ATOM 0 HA GLN A 7 6.538 0.672 6.735 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.139 0.388 5.875 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.683 -0.976 4.918 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.792 -1.879 6.994 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.533 -2.063 7.065 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.764 -0.232 8.364 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.663 0.533 9.677 1.00 0.00 H new ATOM 98 N GLY A 8 7.669 -1.202 4.350 1.00 0.00 N ATOM 99 CA GLY A 8 8.676 -2.262 4.062 1.00 0.00 C ATOM 100 C GLY A 8 7.963 -3.537 3.610 1.00 0.00 C ATOM 101 O GLY A 8 8.229 -4.616 4.101 1.00 0.00 O ATOM 0 H GLY A 8 7.292 -0.730 3.528 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.364 -1.924 3.287 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.272 -2.463 4.952 1.00 0.00 H new ATOM 105 N MET A 9 7.059 -3.419 2.673 1.00 0.00 N ATOM 106 CA MET A 9 6.327 -4.624 2.185 1.00 0.00 C ATOM 107 C MET A 9 6.533 -4.793 0.677 1.00 0.00 C ATOM 108 O MET A 9 5.654 -4.506 -0.110 1.00 0.00 O ATOM 109 CB MET A 9 4.855 -4.346 2.497 1.00 0.00 C ATOM 110 CG MET A 9 4.669 -4.216 4.009 1.00 0.00 C ATOM 111 SD MET A 9 4.858 -5.843 4.782 1.00 0.00 S ATOM 112 CE MET A 9 3.419 -5.742 5.875 1.00 0.00 C ATOM 0 H MET A 9 6.796 -2.541 2.225 1.00 0.00 H new ATOM 0 HA MET A 9 6.678 -5.541 2.658 1.00 0.00 H new ATOM 0 HB2 MET A 9 4.534 -3.430 2.000 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.232 -5.153 2.111 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.401 -3.520 4.418 1.00 0.00 H new ATOM 0 HG3 MET A 9 3.683 -3.808 4.231 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.340 -6.659 6.459 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.532 -4.892 6.548 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.516 -5.614 5.277 1.00 0.00 H new HETATM 122 N NH2 A 10 7.673 -5.252 0.238 1.00 0.00 N TER 125 NH2 A 10