USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 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 Set 1.1: A 1 ALA N :NH3+ 139:sc= 0.00604 (180deg=0) USER MOD Set 1.2: A 5 LYS NZ :NH3+ 149:sc= 0.0159 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.945 4.709 4.146 1.00 0.00 N ATOM 2 CA ALA A 1 -2.243 4.219 2.811 1.00 0.00 C ATOM 3 C ALA A 1 -3.530 3.394 2.851 1.00 0.00 C ATOM 4 O ALA A 1 -3.691 2.530 3.711 1.00 0.00 O ATOM 5 CB ALA A 1 -1.051 3.416 2.283 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.923 4.631 4.324 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.235 5.705 4.223 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.463 4.142 4.847 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.405 5.050 2.125 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.275 3.049 1.282 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.169 4.056 2.246 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.859 2.571 2.945 1.00 0.00 H new ATOM 11 N LYS A 2 -4.414 3.688 1.909 1.00 0.00 N ATOM 12 CA LYS A 2 -5.682 2.985 1.826 1.00 0.00 C ATOM 13 C LYS A 2 -5.472 1.647 1.113 1.00 0.00 C ATOM 14 O LYS A 2 -6.254 0.714 1.292 1.00 0.00 O ATOM 15 CB LYS A 2 -6.746 3.869 1.172 1.00 0.00 C ATOM 16 CG LYS A 2 -7.440 4.751 2.212 1.00 0.00 C ATOM 17 CD LYS A 2 -7.444 6.217 1.773 1.00 0.00 C ATOM 18 CE LYS A 2 -6.424 7.031 2.570 1.00 0.00 C ATOM 19 NZ LYS A 2 -7.106 7.876 3.577 1.00 0.00 N ATOM 0 H LYS A 2 -4.277 4.404 1.196 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.058 2.761 2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.285 4.495 0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.484 3.244 0.669 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.464 4.409 2.359 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.932 4.656 3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.215 6.282 0.709 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.439 6.639 1.912 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.722 6.360 3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.843 7.658 1.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.398 8.422 4.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.758 8.529 3.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.641 7.271 4.233 1.00 0.00 H new ATOM 32 N PHE A 3 -4.413 1.596 0.318 1.00 0.00 N ATOM 33 CA PHE A 3 -4.090 0.388 -0.423 1.00 0.00 C ATOM 34 C PHE A 3 -3.623 -0.724 0.519 1.00 0.00 C ATOM 35 O PHE A 3 -3.767 -1.906 0.209 1.00 0.00 O ATOM 36 CB PHE A 3 -2.951 0.742 -1.380 1.00 0.00 C ATOM 37 CG PHE A 3 -3.407 1.461 -2.651 1.00 0.00 C ATOM 38 CD1 PHE A 3 -4.293 0.861 -3.491 1.00 0.00 C ATOM 39 CD2 PHE A 3 -2.926 2.699 -2.943 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.716 1.528 -4.671 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.350 3.366 -4.122 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.236 2.767 -4.962 1.00 0.00 C ATOM 0 H PHE A 3 -3.767 2.372 0.171 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.972 0.030 -0.955 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.233 1.373 -0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.428 -0.172 -1.660 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.675 -0.123 -3.260 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.221 3.175 -2.277 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.419 1.051 -5.338 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.969 4.350 -4.352 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.558 3.275 -5.859 1.00 0.00 H new ATOM 52 N ASP A 4 -3.073 -0.306 1.649 1.00 0.00 N ATOM 53 CA ASP A 4 -2.583 -1.252 2.638 1.00 0.00 C ATOM 54 C ASP A 4 -3.739 -1.683 3.541 1.00 0.00 C ATOM 55 O ASP A 4 -3.683 -2.742 4.165 1.00 0.00 O ATOM 56 CB ASP A 4 -1.504 -0.619 3.518 1.00 0.00 C ATOM 57 CG ASP A 4 -0.348 -1.549 3.892 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.748 -1.469 3.317 1.00 0.00 O ATOM 59 OD2 ASP A 4 -0.609 -2.395 4.830 1.00 0.00 O ATOM 0 H ASP A 4 -2.956 0.675 1.902 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.160 -2.106 2.108 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.098 0.251 3.001 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.970 -0.256 4.434 1.00 0.00 H new ATOM 65 N LYS A 5 -4.761 -0.841 3.583 1.00 0.00 N ATOM 66 CA LYS A 5 -5.930 -1.121 4.401 1.00 0.00 C ATOM 67 C LYS A 5 -6.775 -2.200 3.721 1.00 0.00 C ATOM 68 O LYS A 5 -7.476 -2.956 4.390 1.00 0.00 O ATOM 69 CB LYS A 5 -6.699 0.169 4.696 1.00 0.00 C ATOM 70 CG LYS A 5 -6.615 0.529 6.180 1.00 0.00 C ATOM 71 CD LYS A 5 -6.850 2.025 6.395 1.00 0.00 C ATOM 72 CE LYS A 5 -5.552 2.735 6.781 1.00 0.00 C ATOM 73 NZ LYS A 5 -5.431 4.023 6.062 1.00 0.00 N ATOM 0 H LYS A 5 -4.804 0.036 3.064 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.631 -1.515 5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.293 0.984 4.097 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.743 0.049 4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.355 -0.043 6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.636 0.251 6.570 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.254 2.468 5.484 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.595 2.171 7.177 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.532 2.909 7.857 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.699 2.099 6.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.907 4.701 6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.922 3.875 5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.380 4.399 5.862 1.00 0.00 H new ATOM 86 N PHE A 6 -6.681 -2.235 2.401 1.00 0.00 N ATOM 87 CA PHE A 6 -7.428 -3.209 1.622 1.00 0.00 C ATOM 88 C PHE A 6 -6.990 -4.635 1.962 1.00 0.00 C ATOM 89 O PHE A 6 -7.803 -5.558 1.946 1.00 0.00 O ATOM 90 CB PHE A 6 -7.125 -2.932 0.148 1.00 0.00 C ATOM 91 CG PHE A 6 -8.354 -2.993 -0.761 1.00 0.00 C ATOM 92 CD1 PHE A 6 -9.296 -2.014 -0.698 1.00 0.00 C ATOM 93 CD2 PHE A 6 -8.505 -4.026 -1.632 1.00 0.00 C ATOM 94 CE1 PHE A 6 -10.436 -2.071 -1.543 1.00 0.00 C ATOM 95 CE2 PHE A 6 -9.645 -4.084 -2.477 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.586 -3.104 -2.414 1.00 0.00 C ATOM 0 H PHE A 6 -6.099 -1.604 1.850 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.492 -3.123 1.841 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.669 -1.946 0.060 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.389 -3.655 -0.203 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.177 -1.194 -0.006 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.757 -4.803 -1.681 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.184 -1.294 -1.494 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.765 -4.905 -3.168 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.453 -3.146 -3.056 1.00 0.00 H new ATOM 106 N TYR A 7 -5.707 -4.770 2.262 1.00 0.00 N ATOM 107 CA TYR A 7 -5.150 -6.068 2.605 1.00 0.00 C ATOM 108 C TYR A 7 -5.559 -6.482 4.020 1.00 0.00 C ATOM 109 O TYR A 7 -5.618 -7.671 4.330 1.00 0.00 O ATOM 110 CB TYR A 7 -3.631 -5.902 2.553 1.00 0.00 C ATOM 111 CG TYR A 7 -2.856 -7.204 2.765 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.102 -8.294 1.955 1.00 0.00 C ATOM 113 CD2 TYR A 7 -1.910 -7.289 3.768 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.372 -9.519 2.156 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.181 -8.513 3.968 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.448 -9.569 3.152 1.00 0.00 C ATOM 117 OH TYR A 7 -0.759 -10.726 3.341 1.00 0.00 O ATOM 0 H TYR A 7 -5.036 -4.002 2.275 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.510 -6.834 1.918 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.355 -5.480 1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.328 -5.183 3.314 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.842 -8.228 1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.718 -6.436 4.402 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.555 -10.379 1.529 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.438 -8.592 4.748 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.132 -10.615 4.086 1.00 0.00 H new ATOM 127 N GLY A 8 -5.830 -5.478 4.841 1.00 0.00 N ATOM 128 CA GLY A 8 -6.231 -5.725 6.216 1.00 0.00 C ATOM 129 C GLY A 8 -7.687 -6.187 6.289 1.00 0.00 C ATOM 130 O GLY A 8 -8.068 -6.907 7.209 1.00 0.00 O ATOM 0 H GLY A 8 -5.780 -4.493 4.581 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.583 -6.483 6.657 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.104 -4.816 6.804 1.00 0.00 H new ATOM 134 N LEU A 9 -8.463 -5.753 5.305 1.00 0.00 N ATOM 135 CA LEU A 9 -9.868 -6.114 5.245 1.00 0.00 C ATOM 136 C LEU A 9 -10.015 -7.465 4.544 1.00 0.00 C ATOM 137 O LEU A 9 -11.026 -8.146 4.707 1.00 0.00 O ATOM 138 CB LEU A 9 -10.681 -4.992 4.596 1.00 0.00 C ATOM 139 CG LEU A 9 -11.303 -3.972 5.553 1.00 0.00 C ATOM 140 CD1 LEU A 9 -10.665 -2.594 5.373 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.823 -3.926 5.394 1.00 0.00 C ATOM 0 H LEU A 9 -8.144 -5.154 4.543 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.274 -6.232 6.250 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.035 -4.459 3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.480 -5.443 4.008 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.097 -4.292 6.575 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.124 -1.887 6.064 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.596 -2.658 5.577 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.819 -2.253 4.349 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.239 -3.193 6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.073 -3.643 4.372 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.241 -4.909 5.611 1.00 0.00 H new ATOM 153 N MET A 10 -8.990 -7.812 3.779 1.00 0.00 N ATOM 154 CA MET A 10 -8.992 -9.071 3.052 1.00 0.00 C ATOM 155 C MET A 10 -8.604 -10.234 3.968 1.00 0.00 C ATOM 156 O MET A 10 -9.467 -10.860 4.581 1.00 0.00 O ATOM 157 CB MET A 10 -8.006 -8.988 1.885 1.00 0.00 C ATOM 158 CG MET A 10 -8.740 -9.024 0.544 1.00 0.00 C ATOM 159 SD MET A 10 -7.619 -8.591 -0.777 1.00 0.00 S ATOM 160 CE MET A 10 -8.343 -9.523 -2.116 1.00 0.00 C ATOM 0 H MET A 10 -8.153 -7.244 3.647 1.00 0.00 H new ATOM 0 HA MET A 10 -9.999 -9.251 2.676 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.424 -8.069 1.961 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.301 -9.817 1.940 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.151 -10.019 0.372 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.580 -8.330 0.561 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.762 -9.365 -3.025 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.342 -10.583 -1.864 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.368 -9.190 -2.278 1.00 0.00 H new TER 170 MET A 10