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+ -109:sc= 0.0712 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -2.49 K(o=-2.5,f=-1.7) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.053 0.217 -5.158 1.00 0.00 N ATOM 2 CA SER A 1 5.558 1.622 -5.205 1.00 0.00 C ATOM 3 C SER A 1 6.063 2.402 -3.988 1.00 0.00 C ATOM 4 O SER A 1 6.882 1.922 -3.229 1.00 0.00 O ATOM 5 CB SER A 1 4.034 1.506 -5.174 1.00 0.00 C ATOM 6 OG SER A 1 3.557 1.241 -6.486 1.00 0.00 O ATOM 0 H1 SER A 1 6.773 0.078 -5.895 1.00 0.00 H new ATOM 0 H2 SER A 1 6.472 0.027 -4.225 1.00 0.00 H new ATOM 0 H3 SER A 1 5.260 -0.436 -5.321 1.00 0.00 H new ATOM 0 HA SER A 1 5.908 2.154 -6.090 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.732 0.707 -4.497 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.595 2.429 -4.794 1.00 0.00 H new ATOM 0 HG SER A 1 2.580 1.164 -6.470 1.00 0.00 H new ATOM 14 N VAL A 2 5.579 3.601 -3.798 1.00 0.00 N ATOM 15 CA VAL A 2 6.031 4.413 -2.628 1.00 0.00 C ATOM 16 C VAL A 2 5.452 3.838 -1.334 1.00 0.00 C ATOM 17 O VAL A 2 6.178 3.451 -0.438 1.00 0.00 O ATOM 18 CB VAL A 2 5.486 5.819 -2.883 1.00 0.00 C ATOM 19 CG1 VAL A 2 5.906 6.745 -1.741 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.049 6.352 -4.203 1.00 0.00 C ATOM 0 H VAL A 2 4.891 4.053 -4.401 1.00 0.00 H new ATOM 0 HA VAL A 2 7.116 4.413 -2.519 1.00 0.00 H new ATOM 0 HB VAL A 2 4.398 5.782 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.517 7.747 -1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.507 6.366 -0.800 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.994 6.783 -1.684 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.661 7.354 -4.386 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.137 6.389 -4.146 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.750 5.693 -5.018 1.00 0.00 H new ATOM 30 N ALA A 3 4.152 3.773 -1.233 1.00 0.00 N ATOM 31 CA ALA A 3 3.525 3.217 0.003 1.00 0.00 C ATOM 32 C ALA A 3 3.960 1.761 0.207 1.00 0.00 C ATOM 33 O ALA A 3 3.833 1.214 1.285 1.00 0.00 O ATOM 34 CB ALA A 3 2.017 3.296 -0.245 1.00 0.00 C ATOM 0 H ALA A 3 3.497 4.080 -1.952 1.00 0.00 H new ATOM 0 HA ALA A 3 3.819 3.766 0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.485 2.904 0.622 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.729 4.334 -0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.762 2.706 -1.125 1.00 0.00 H new ATOM 40 N GLY A 4 4.471 1.132 -0.819 1.00 0.00 N ATOM 41 CA GLY A 4 4.912 -0.286 -0.679 1.00 0.00 C ATOM 42 C GLY A 4 6.099 -0.360 0.280 1.00 0.00 C ATOM 43 O GLY A 4 6.245 -1.306 1.030 1.00 0.00 O ATOM 0 H GLY A 4 4.602 1.538 -1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.091 -0.898 -0.306 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.192 -0.688 -1.653 1.00 0.00 H new ATOM 47 N ARG A 5 6.949 0.633 0.266 1.00 0.00 N ATOM 48 CA ARG A 5 8.127 0.619 1.181 1.00 0.00 C ATOM 49 C ARG A 5 7.870 1.501 2.407 1.00 0.00 C ATOM 50 O ARG A 5 8.685 1.572 3.306 1.00 0.00 O ATOM 51 CB ARG A 5 9.284 1.177 0.353 1.00 0.00 C ATOM 52 CG ARG A 5 9.700 0.148 -0.701 1.00 0.00 C ATOM 53 CD ARG A 5 11.049 0.550 -1.301 1.00 0.00 C ATOM 54 NE ARG A 5 12.020 0.452 -0.172 1.00 0.00 N ATOM 55 CZ ARG A 5 13.279 0.774 -0.344 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.711 1.191 -1.507 1.00 0.00 N ATOM 57 NH2 ARG A 5 14.112 0.680 0.657 1.00 0.00 N ATOM 0 H ARG A 5 6.878 1.452 -0.339 1.00 0.00 H new ATOM 0 HA ARG A 5 8.338 -0.383 1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.984 2.107 -0.130 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.129 1.412 1.001 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.771 -0.842 -0.250 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.945 0.088 -1.485 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.329 -0.112 -2.121 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.015 1.562 -1.705 1.00 0.00 H new ATOM 0 HE ARG A 5 11.701 0.131 0.742 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.065 1.269 -2.293 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.693 1.438 -1.627 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.782 0.357 1.567 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.093 0.929 0.529 1.00 0.00 H new ATOM 71 N ALA A 6 6.743 2.169 2.460 1.00 0.00 N ATOM 72 CA ALA A 6 6.444 3.036 3.642 1.00 0.00 C ATOM 73 C ALA A 6 6.608 2.225 4.929 1.00 0.00 C ATOM 74 O ALA A 6 7.065 2.723 5.939 1.00 0.00 O ATOM 75 CB ALA A 6 4.990 3.472 3.461 1.00 0.00 C ATOM 0 H ALA A 6 6.021 2.152 1.740 1.00 0.00 H new ATOM 0 HA ALA A 6 7.114 3.893 3.712 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.696 4.113 4.292 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.889 4.022 2.525 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.347 2.592 3.437 1.00 0.00 H new ATOM 81 N GLN A 7 6.251 0.970 4.886 1.00 0.00 N ATOM 82 CA GLN A 7 6.394 0.103 6.090 1.00 0.00 C ATOM 83 C GLN A 7 7.460 -0.969 5.832 1.00 0.00 C ATOM 84 O GLN A 7 8.004 -1.550 6.751 1.00 0.00 O ATOM 85 CB GLN A 7 5.018 -0.537 6.295 1.00 0.00 C ATOM 86 CG GLN A 7 4.600 -1.291 5.029 1.00 0.00 C ATOM 87 CD GLN A 7 3.656 -2.435 5.406 1.00 0.00 C ATOM 88 OE1 GLN A 7 2.489 -2.413 5.066 1.00 0.00 O ATOM 89 NE2 GLN A 7 4.114 -3.442 6.099 1.00 0.00 N ATOM 0 H GLN A 7 5.864 0.506 4.064 1.00 0.00 H new ATOM 0 HA GLN A 7 6.707 0.663 6.971 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.048 -1.221 7.143 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.282 0.231 6.531 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.106 -0.612 4.334 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.480 -1.684 4.519 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.093 -3.461 6.385 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.493 -4.210 6.355 1.00 0.00 H new ATOM 98 N GLY A 8 7.764 -1.229 4.585 1.00 0.00 N ATOM 99 CA GLY A 8 8.795 -2.256 4.262 1.00 0.00 C ATOM 100 C GLY A 8 8.114 -3.512 3.716 1.00 0.00 C ATOM 101 O GLY A 8 8.398 -4.616 4.138 1.00 0.00 O ATOM 0 H GLY A 8 7.341 -0.772 3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.497 -1.862 3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.371 -2.501 5.154 1.00 0.00 H new ATOM 105 N MET A 9 7.218 -3.352 2.779 1.00 0.00 N ATOM 106 CA MET A 9 6.516 -4.537 2.203 1.00 0.00 C ATOM 107 C MET A 9 6.896 -4.708 0.729 1.00 0.00 C ATOM 108 O MET A 9 7.858 -4.132 0.261 1.00 0.00 O ATOM 109 CB MET A 9 5.026 -4.221 2.339 1.00 0.00 C ATOM 110 CG MET A 9 4.453 -4.970 3.544 1.00 0.00 C ATOM 111 SD MET A 9 3.952 -6.634 3.037 1.00 0.00 S ATOM 112 CE MET A 9 2.166 -6.390 3.189 1.00 0.00 C ATOM 0 H MET A 9 6.941 -2.452 2.387 1.00 0.00 H new ATOM 0 HA MET A 9 6.783 -5.464 2.711 1.00 0.00 H new ATOM 0 HB2 MET A 9 4.881 -3.148 2.462 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.497 -4.512 1.431 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.198 -5.029 4.337 1.00 0.00 H new ATOM 0 HG3 MET A 9 3.598 -4.429 3.949 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.649 -7.311 2.919 1.00 0.00 H new ATOM 0 HE2 MET A 9 1.921 -6.125 4.218 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.850 -5.587 2.523 1.00 0.00 H new HETATM 122 N NH2 A 10 6.171 -5.484 -0.029 1.00 0.00 N TER 125 NH2 A 10