USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 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 ASP N :NH3+ -160:sc= -0.322 (180deg=-0.359) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 22:sc= 0.479! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.327 2.467 4.355 1.00 0.00 N ATOM 2 CA ASP A 1 -1.278 3.554 4.511 1.00 0.00 C ATOM 3 C ASP A 1 -1.850 3.926 3.140 1.00 0.00 C ATOM 4 O ASP A 1 -3.057 3.836 2.922 1.00 0.00 O ATOM 5 CB ASP A 1 -0.604 4.796 5.095 1.00 0.00 C ATOM 6 CG ASP A 1 -1.489 5.643 6.011 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.328 6.387 5.459 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.307 5.525 7.242 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.193 1.989 5.269 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.690 1.786 3.658 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.584 2.847 4.027 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.065 3.220 5.187 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.277 4.483 5.655 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.254 5.421 4.273 1.00 0.00 H new ATOM 13 N ARG A 2 -0.954 4.336 2.253 1.00 0.00 N ATOM 14 CA ARG A 2 -1.355 4.722 0.911 1.00 0.00 C ATOM 15 C ARG A 2 -0.860 3.694 -0.108 1.00 0.00 C ATOM 16 O ARG A 2 -1.660 2.998 -0.732 1.00 0.00 O ATOM 17 CB ARG A 2 -0.800 6.100 0.546 1.00 0.00 C ATOM 18 CG ARG A 2 -1.565 6.704 -0.634 1.00 0.00 C ATOM 19 CD ARG A 2 -1.168 6.028 -1.948 1.00 0.00 C ATOM 20 NE ARG A 2 -2.100 4.917 -2.246 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.333 4.443 -3.478 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.704 4.978 -4.532 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.196 3.431 -3.653 1.00 0.00 N ATOM 0 H ARG A 2 0.046 4.409 2.438 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.444 4.764 0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.870 6.764 1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.257 6.015 0.294 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.637 6.592 -0.473 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.362 7.773 -0.695 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.184 6.755 -2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.148 5.650 -1.879 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.595 4.486 -1.466 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.047 5.747 -4.398 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.882 4.617 -5.469 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.674 3.023 -2.849 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.374 3.069 -4.590 1.00 0.00 H new ATOM 37 N LEU A 3 0.455 3.630 -0.244 1.00 0.00 N ATOM 38 CA LEU A 3 1.067 2.697 -1.175 1.00 0.00 C ATOM 39 C LEU A 3 1.009 1.285 -0.589 1.00 0.00 C ATOM 40 O LEU A 3 0.855 0.311 -1.323 1.00 0.00 O ATOM 41 CB LEU A 3 2.482 3.153 -1.538 1.00 0.00 C ATOM 42 CG LEU A 3 3.511 2.043 -1.755 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.774 1.279 -0.456 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.081 1.111 -2.891 1.00 0.00 C ATOM 0 H LEU A 3 1.115 4.209 0.275 1.00 0.00 H new ATOM 0 HA LEU A 3 0.512 2.677 -2.113 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.427 3.752 -2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.845 3.808 -0.746 1.00 0.00 H new ATOM 0 HG LEU A 3 4.452 2.503 -2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.509 0.495 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.155 1.966 0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.845 0.831 -0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.830 0.331 -3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.122 0.655 -2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.984 1.683 -3.814 1.00 0.00 H new ATOM 56 N TYR A 4 1.135 1.220 0.728 1.00 0.00 N ATOM 57 CA TYR A 4 1.098 -0.057 1.421 1.00 0.00 C ATOM 58 C TYR A 4 -0.342 -0.475 1.725 1.00 0.00 C ATOM 59 O TYR A 4 -0.582 -1.581 2.206 1.00 0.00 O ATOM 60 CB TYR A 4 1.845 0.157 2.739 1.00 0.00 C ATOM 61 CG TYR A 4 3.111 1.005 2.607 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.020 2.382 2.593 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.344 0.394 2.502 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.212 3.181 2.468 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.536 1.193 2.380 1.00 0.00 C ATOM 66 CZ TYR A 4 5.411 2.547 2.368 1.00 0.00 C ATOM 67 OH TYR A 4 6.537 3.302 2.250 1.00 0.00 O ATOM 0 H TYR A 4 1.263 2.031 1.334 1.00 0.00 H new ATOM 0 HA TYR A 4 1.547 -0.839 0.809 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.173 0.635 3.452 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.113 -0.814 3.155 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.055 2.860 2.676 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.415 -0.684 2.511 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.155 4.259 2.454 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.507 0.727 2.300 1.00 0.00 H new ATOM 0 HH TYR A 4 7.319 2.715 2.189 1.00 0.00 H new ATOM 77 N SER A 5 -1.261 0.432 1.432 1.00 0.00 N ATOM 78 CA SER A 5 -2.671 0.173 1.668 1.00 0.00 C ATOM 79 C SER A 5 -3.262 -0.619 0.499 1.00 0.00 C ATOM 80 O SER A 5 -4.448 -0.939 0.498 1.00 0.00 O ATOM 81 CB SER A 5 -3.446 1.477 1.870 1.00 0.00 C ATOM 82 OG SER A 5 -4.769 1.398 1.347 1.00 0.00 O ATOM 0 H SER A 5 -1.057 1.348 1.033 1.00 0.00 H new ATOM 0 HA SER A 5 -2.761 -0.416 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.490 1.712 2.934 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.913 2.295 1.385 1.00 0.00 H new ATOM 0 HG SER A 5 -5.041 0.458 1.285 1.00 0.00 H new ATOM 88 N PHE A 6 -2.405 -0.912 -0.468 1.00 0.00 N ATOM 89 CA PHE A 6 -2.824 -1.659 -1.640 1.00 0.00 C ATOM 90 C PHE A 6 -2.883 -3.159 -1.342 1.00 0.00 C ATOM 91 O PHE A 6 -2.271 -3.960 -2.047 1.00 0.00 O ATOM 92 CB PHE A 6 -1.781 -1.409 -2.730 1.00 0.00 C ATOM 93 CG PHE A 6 -0.345 -1.733 -2.304 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.109 -2.299 -1.090 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.690 -1.454 -3.140 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.221 -2.599 -0.695 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.020 -1.756 -2.745 1.00 0.00 C ATOM 98 CZ PHE A 6 2.258 -2.322 -1.532 1.00 0.00 C ATOM 0 H PHE A 6 -1.421 -0.645 -0.463 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.818 -1.337 -1.949 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.034 -2.008 -3.605 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.832 -0.364 -3.034 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.933 -2.520 -0.427 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.501 -1.003 -4.103 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.410 -3.047 0.269 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.843 -1.536 -3.409 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.270 -2.552 -1.233 1.00 0.00 H new ATOM 108 N GLY A 7 -3.624 -3.494 -0.296 1.00 0.00 N ATOM 109 CA GLY A 7 -3.770 -4.882 0.103 1.00 0.00 C ATOM 110 C GLY A 7 -2.523 -5.376 0.841 1.00 0.00 C ATOM 111 O GLY A 7 -2.620 -5.904 1.947 1.00 0.00 O ATOM 0 H GLY A 7 -4.130 -2.827 0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.644 -4.989 0.746 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.945 -5.501 -0.777 1.00 0.00 H new ATOM 115 N LEU A 8 -1.380 -5.184 0.198 1.00 0.00 N ATOM 116 CA LEU A 8 -0.116 -5.601 0.779 1.00 0.00 C ATOM 117 C LEU A 8 0.316 -4.583 1.836 1.00 0.00 C ATOM 118 O LEU A 8 -0.523 -3.922 2.447 1.00 0.00 O ATOM 119 CB LEU A 8 0.927 -5.829 -0.316 1.00 0.00 C ATOM 120 CG LEU A 8 0.389 -6.317 -1.664 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.642 -5.282 -2.761 1.00 0.00 C ATOM 122 CD2 LEU A 8 0.969 -7.687 -2.021 1.00 0.00 C ATOM 0 H LEU A 8 -1.304 -4.745 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.228 -6.559 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.465 -4.895 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.654 -6.556 0.047 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.691 -6.438 -1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.251 -5.653 -3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.143 -4.348 -2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.714 -5.106 -2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.571 -8.011 -2.983 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.055 -7.618 -2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.695 -8.410 -1.253 1.00 0.00 H new HETATM 134 N NH2 A 9 1.625 -4.488 2.021 1.00 0.00 N TER 137 NH2 A 9