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+ -131:sc= 0.699 (180deg=0.125) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 24:sc= 0.502! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.485 3.450 4.867 1.00 0.00 N ATOM 2 CA ASP A 1 -1.443 4.221 4.210 1.00 0.00 C ATOM 3 C ASP A 1 -1.817 4.431 2.741 1.00 0.00 C ATOM 4 O ASP A 1 -2.995 4.405 2.387 1.00 0.00 O ATOM 5 CB ASP A 1 -0.102 3.485 4.255 1.00 0.00 C ATOM 6 CG ASP A 1 0.196 2.764 5.571 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.741 2.122 6.093 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.354 2.873 6.028 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.756 3.919 5.755 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.314 3.385 4.243 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.131 2.494 5.074 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.350 5.174 4.731 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.077 2.756 3.445 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.696 4.202 4.062 1.00 0.00 H new ATOM 13 N ARG A 2 -0.793 4.631 1.924 1.00 0.00 N ATOM 14 CA ARG A 2 -1.001 4.844 0.503 1.00 0.00 C ATOM 15 C ARG A 2 -0.504 3.636 -0.292 1.00 0.00 C ATOM 16 O ARG A 2 -1.295 2.940 -0.928 1.00 0.00 O ATOM 17 CB ARG A 2 -0.267 6.098 0.022 1.00 0.00 C ATOM 18 CG ARG A 2 -0.182 7.145 1.134 1.00 0.00 C ATOM 19 CD ARG A 2 1.083 6.951 1.973 1.00 0.00 C ATOM 20 NE ARG A 2 0.724 6.498 3.335 1.00 0.00 N ATOM 21 CZ ARG A 2 1.503 6.662 4.412 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.692 7.268 4.293 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.096 6.218 5.608 1.00 0.00 N ATOM 0 H ARG A 2 0.183 4.650 2.220 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.071 4.976 0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.737 5.832 -0.309 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.785 6.519 -0.840 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.184 8.144 0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.062 7.074 1.774 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.735 6.219 1.498 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.640 7.886 2.027 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.174 6.031 3.462 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.004 7.605 3.382 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.285 7.393 5.113 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.192 5.754 5.699 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.690 6.343 6.428 1.00 0.00 H new ATOM 37 N LEU A 3 0.802 3.422 -0.234 1.00 0.00 N ATOM 38 CA LEU A 3 1.412 2.310 -0.941 1.00 0.00 C ATOM 39 C LEU A 3 1.140 1.015 -0.174 1.00 0.00 C ATOM 40 O LEU A 3 0.961 -0.043 -0.776 1.00 0.00 O ATOM 41 CB LEU A 3 2.897 2.580 -1.184 1.00 0.00 C ATOM 42 CG LEU A 3 3.836 1.387 -0.992 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.986 1.040 0.489 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.373 0.186 -1.819 1.00 0.00 C ATOM 0 H LEU A 3 1.455 4.001 0.293 1.00 0.00 H new ATOM 0 HA LEU A 3 0.967 2.196 -1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.017 2.951 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.215 3.379 -0.514 1.00 0.00 H new ATOM 0 HG LEU A 3 4.824 1.668 -1.358 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.658 0.189 0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.396 1.897 1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.010 0.787 0.904 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.058 -0.648 -1.664 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.370 -0.105 -1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.361 0.454 -2.875 1.00 0.00 H new ATOM 56 N TYR A 4 1.120 1.138 1.146 1.00 0.00 N ATOM 57 CA TYR A 4 0.873 -0.012 2.001 1.00 0.00 C ATOM 58 C TYR A 4 -0.627 -0.243 2.188 1.00 0.00 C ATOM 59 O TYR A 4 -1.035 -1.221 2.815 1.00 0.00 O ATOM 60 CB TYR A 4 1.498 0.330 3.356 1.00 0.00 C ATOM 61 CG TYR A 4 2.823 1.086 3.257 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.827 2.455 3.078 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.017 0.399 3.348 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.075 3.165 2.985 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.266 1.109 3.255 1.00 0.00 C ATOM 66 CZ TYR A 4 5.233 2.458 3.078 1.00 0.00 C ATOM 67 OH TYR A 4 6.413 3.129 2.990 1.00 0.00 O ATOM 0 H TYR A 4 1.271 2.015 1.644 1.00 0.00 H new ATOM 0 HA TYR A 4 1.295 -0.916 1.562 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.791 0.930 3.929 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.659 -0.593 3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.893 2.993 3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.014 -0.672 3.489 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.092 4.236 2.844 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.207 0.583 3.324 1.00 0.00 H new ATOM 0 HH TYR A 4 7.156 2.496 3.074 1.00 0.00 H new ATOM 77 N SER A 5 -1.410 0.671 1.632 1.00 0.00 N ATOM 78 CA SER A 5 -2.856 0.579 1.731 1.00 0.00 C ATOM 79 C SER A 5 -3.394 -0.371 0.658 1.00 0.00 C ATOM 80 O SER A 5 -4.594 -0.630 0.599 1.00 0.00 O ATOM 81 CB SER A 5 -3.507 1.957 1.595 1.00 0.00 C ATOM 82 OG SER A 5 -4.720 1.903 0.849 1.00 0.00 O ATOM 0 H SER A 5 -1.069 1.479 1.111 1.00 0.00 H new ATOM 0 HA SER A 5 -3.107 0.185 2.716 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.709 2.362 2.587 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.812 2.640 1.107 1.00 0.00 H new ATOM 0 HG SER A 5 -5.092 0.997 0.894 1.00 0.00 H new ATOM 88 N PHE A 6 -2.478 -0.860 -0.165 1.00 0.00 N ATOM 89 CA PHE A 6 -2.845 -1.774 -1.234 1.00 0.00 C ATOM 90 C PHE A 6 -2.968 -3.209 -0.711 1.00 0.00 C ATOM 91 O PHE A 6 -3.009 -4.157 -1.493 1.00 0.00 O ATOM 92 CB PHE A 6 -1.726 -1.718 -2.274 1.00 0.00 C ATOM 93 CG PHE A 6 -0.343 -2.066 -1.721 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.202 -2.419 -0.415 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.746 -2.021 -2.533 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.082 -2.741 0.099 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.031 -2.343 -2.019 1.00 0.00 C ATOM 98 CZ PHE A 6 2.171 -2.696 -0.714 1.00 0.00 C ATOM 0 H PHE A 6 -1.483 -0.641 -0.113 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.808 -1.485 -1.656 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.964 -2.405 -3.086 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.693 -0.717 -2.703 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.067 -2.454 0.231 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.635 -1.740 -3.570 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.194 -3.022 1.136 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.896 -2.307 -2.665 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.147 -2.941 -0.323 1.00 0.00 H new ATOM 108 N GLY A 7 -3.023 -3.320 0.608 1.00 0.00 N ATOM 109 CA GLY A 7 -3.140 -4.621 1.244 1.00 0.00 C ATOM 110 C GLY A 7 -1.868 -5.448 1.041 1.00 0.00 C ATOM 111 O GLY A 7 -1.257 -5.899 2.008 1.00 0.00 O ATOM 0 H GLY A 7 -2.989 -2.531 1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.328 -4.493 2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.995 -5.156 0.831 1.00 0.00 H new ATOM 115 N LEU A 8 -1.508 -5.619 -0.223 1.00 0.00 N ATOM 116 CA LEU A 8 -0.320 -6.382 -0.565 1.00 0.00 C ATOM 117 C LEU A 8 0.920 -5.517 -0.335 1.00 0.00 C ATOM 118 O LEU A 8 1.550 -5.064 -1.288 1.00 0.00 O ATOM 119 CB LEU A 8 -0.430 -6.934 -1.989 1.00 0.00 C ATOM 120 CG LEU A 8 -1.848 -7.206 -2.494 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.205 -6.277 -3.655 1.00 0.00 C ATOM 122 CD2 LEU A 8 -2.023 -8.681 -2.865 1.00 0.00 C ATOM 0 H LEU A 8 -2.018 -5.242 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.226 -7.253 0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.048 -6.229 -2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.138 -7.863 -2.043 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.546 -6.991 -1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.218 -6.492 -3.995 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.146 -5.240 -3.323 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.506 -6.436 -4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.039 -8.848 -3.221 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.315 -8.945 -3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.839 -9.301 -1.988 1.00 0.00 H new HETATM 134 N NH2 A 9 1.234 -5.317 0.937 1.00 0.00 N TER 137 NH2 A 9