USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 Single : A 1 VAL N :NH3+ 169:sc= -2.02 (180deg=-2.37) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.262 0.226 -0.148 1.00 30.35 N ATOM 2 CA VAL A 1 2.011 0.251 -1.398 1.00 5.31 C ATOM 3 C VAL A 1 2.954 -0.943 -1.498 1.00 51.22 C ATOM 4 O VAL A 1 2.932 -1.683 -2.481 1.00 34.10 O ATOM 5 CB VAL A 1 2.829 1.549 -1.536 1.00 11.52 C ATOM 6 CG1 VAL A 1 3.676 1.516 -2.799 1.00 31.33 C ATOM 7 CG2 VAL A 1 1.909 2.761 -1.533 1.00 73.23 C ATOM 0 H1 VAL A 1 0.772 1.134 -0.019 1.00 30.35 H new ATOM 0 H2 VAL A 1 0.563 -0.544 -0.177 1.00 30.35 H new ATOM 0 H3 VAL A 1 1.916 0.070 0.645 1.00 30.35 H new ATOM 0 HA VAL A 1 1.280 0.202 -2.205 1.00 5.31 H new ATOM 0 HB VAL A 1 3.499 1.628 -0.680 1.00 11.52 H new ATOM 0 HG11 VAL A 1 4.246 2.441 -2.879 1.00 31.33 H new ATOM 0 HG12 VAL A 1 4.362 0.670 -2.755 1.00 31.33 H new ATOM 0 HG13 VAL A 1 3.028 1.413 -3.669 1.00 31.33 H new ATOM 0 HG21 VAL A 1 2.503 3.669 -1.631 1.00 73.23 H new ATOM 0 HG22 VAL A 1 1.212 2.691 -2.368 1.00 73.23 H new ATOM 0 HG23 VAL A 1 1.351 2.792 -0.597 1.00 73.23 H new ATOM 17 N ALA A 2 3.781 -1.124 -0.474 1.00 63.32 N ATOM 18 CA ALA A 2 4.730 -2.230 -0.446 1.00 23.34 C ATOM 19 C ALA A 2 4.492 -3.127 0.765 1.00 43.32 C ATOM 20 O ALA A 2 4.280 -4.331 0.625 1.00 64.31 O ATOM 21 CB ALA A 2 6.157 -1.702 -0.441 1.00 10.41 C ATOM 0 H ALA A 2 3.813 -0.519 0.347 1.00 63.32 H new ATOM 0 HA ALA A 2 4.579 -2.828 -1.345 1.00 23.34 H new ATOM 0 HB1 ALA A 2 6.855 -2.539 -0.420 1.00 10.41 H new ATOM 0 HB2 ALA A 2 6.329 -1.109 -1.339 1.00 10.41 H new ATOM 0 HB3 ALA A 2 6.311 -1.079 0.440 1.00 10.41 H new ATOM 27 N ARG A 3 4.529 -2.532 1.953 1.00 44.44 N ATOM 28 CA ARG A 3 4.320 -3.277 3.188 1.00 73.23 C ATOM 29 C ARG A 3 3.122 -2.728 3.958 1.00 43.13 C ATOM 30 O ARG A 3 2.055 -3.339 3.985 1.00 61.32 O ATOM 31 CB ARG A 3 5.573 -3.219 4.063 1.00 50.41 C ATOM 32 CG ARG A 3 6.680 -4.155 3.605 1.00 13.44 C ATOM 33 CD ARG A 3 8.055 -3.568 3.881 1.00 1.41 C ATOM 34 NE ARG A 3 8.825 -4.390 4.811 1.00 71.15 N ATOM 35 CZ ARG A 3 10.071 -4.114 5.177 1.00 3.25 C ATOM 36 NH1 ARG A 3 10.685 -3.042 4.696 1.00 3.44 N ATOM 37 NH2 ARG A 3 10.706 -4.910 6.028 1.00 60.52 N ATOM 0 H ARG A 3 4.702 -1.536 2.086 1.00 44.44 H new ATOM 0 HA ARG A 3 4.117 -4.315 2.926 1.00 73.23 H new ATOM 0 HB2 ARG A 3 5.953 -2.197 4.071 1.00 50.41 H new ATOM 0 HB3 ARG A 3 5.301 -3.466 5.089 1.00 50.41 H new ATOM 0 HG2 ARG A 3 6.583 -5.113 4.116 1.00 13.44 H new ATOM 0 HG3 ARG A 3 6.574 -4.351 2.538 1.00 13.44 H new ATOM 0 HD2 ARG A 3 8.603 -3.472 2.944 1.00 1.41 H new ATOM 0 HD3 ARG A 3 7.945 -2.564 4.291 1.00 1.41 H new ATOM 0 HE ARG A 3 8.381 -5.222 5.201 1.00 71.15 H new ATOM 0 HH11 ARG A 3 10.200 -2.427 4.043 1.00 3.44 H new ATOM 0 HH12 ARG A 3 11.642 -2.833 4.979 1.00 3.44 H new ATOM 0 HH21 ARG A 3 10.237 -5.735 6.402 1.00 60.52 H new ATOM 0 HH22 ARG A 3 11.663 -4.697 6.308 1.00 60.52 H new ATOM 51 N GLY A 4 3.308 -1.569 4.583 1.00 23.44 N ATOM 52 CA GLY A 4 2.236 -0.958 5.346 1.00 52.41 C ATOM 53 C GLY A 4 1.821 0.388 4.786 1.00 50.43 C ATOM 54 O GLY A 4 0.950 1.058 5.342 1.00 65.10 O ATOM 0 H GLY A 4 4.182 -1.043 4.574 1.00 23.44 H new ATOM 0 HA2 GLY A 4 1.374 -1.626 5.355 1.00 52.41 H new ATOM 0 HA3 GLY A 4 2.555 -0.835 6.381 1.00 52.41 H new ATOM 58 N TRP A 5 2.446 0.786 3.684 1.00 52.44 N ATOM 59 CA TRP A 5 2.137 2.063 3.049 1.00 24.00 C ATOM 60 C TRP A 5 0.638 2.204 2.811 1.00 41.24 C ATOM 61 O TRP A 5 0.119 1.766 1.785 1.00 41.01 O ATOM 62 CB TRP A 5 2.891 2.193 1.725 1.00 64.14 C ATOM 63 CG TRP A 5 3.657 3.475 1.600 1.00 1.33 C ATOM 64 CD1 TRP A 5 4.832 3.667 0.931 1.00 22.33 C ATOM 65 CD2 TRP A 5 3.302 4.743 2.162 1.00 52.40 C ATOM 66 NE1 TRP A 5 5.229 4.978 1.043 1.00 32.53 N ATOM 67 CE2 TRP A 5 4.307 5.659 1.793 1.00 74.04 C ATOM 68 CE3 TRP A 5 2.232 5.195 2.939 1.00 52.20 C ATOM 69 CZ2 TRP A 5 4.271 6.997 2.176 1.00 44.13 C ATOM 70 CZ3 TRP A 5 2.198 6.524 3.319 1.00 64.53 C ATOM 71 CH2 TRP A 5 3.212 7.412 2.936 1.00 2.03 C ATOM 0 H TRP A 5 3.169 0.244 3.211 1.00 52.44 H new ATOM 0 HA TRP A 5 2.456 2.861 3.720 1.00 24.00 H new ATOM 0 HB2 TRP A 5 3.581 1.355 1.624 1.00 64.14 H new ATOM 0 HB3 TRP A 5 2.180 2.121 0.902 1.00 64.14 H new ATOM 0 HD1 TRP A 5 5.370 2.901 0.393 1.00 22.33 H new ATOM 0 HE1 TRP A 5 6.073 5.379 0.634 1.00 32.53 H new ATOM 0 HE3 TRP A 5 1.445 4.518 3.237 1.00 52.20 H new ATOM 0 HZ2 TRP A 5 5.052 7.683 1.883 1.00 44.13 H new ATOM 0 HZ3 TRP A 5 1.376 6.884 3.921 1.00 64.53 H new ATOM 0 HH2 TRP A 5 3.156 8.445 3.247 1.00 2.03 H new ATOM 82 N GLY A 6 -0.054 2.819 3.765 1.00 5.42 N ATOM 83 CA GLY A 6 -1.487 3.007 3.639 1.00 0.10 C ATOM 84 C GLY A 6 -1.846 4.369 3.080 1.00 53.44 C ATOM 85 O GLY A 6 -2.186 4.495 1.903 1.00 70.30 O ATOM 0 H GLY A 6 0.353 3.191 4.623 1.00 5.42 H new ATOM 0 HA2 GLY A 6 -1.896 2.232 2.991 1.00 0.10 H new ATOM 0 HA3 GLY A 6 -1.954 2.884 4.616 1.00 0.10 H new ATOM 89 N ARG A 7 -1.773 5.392 3.925 1.00 50.42 N ATOM 90 CA ARG A 7 -2.096 6.752 3.509 1.00 72.24 C ATOM 91 C ARG A 7 -0.894 7.675 3.684 1.00 23.53 C ATOM 92 O ARG A 7 -0.202 8.002 2.720 1.00 54.23 O ATOM 93 CB ARG A 7 -3.284 7.285 4.312 1.00 4.22 C ATOM 94 CG ARG A 7 -3.498 6.564 5.633 1.00 54.21 C ATOM 95 CD ARG A 7 -4.455 7.328 6.535 1.00 23.15 C ATOM 96 NE ARG A 7 -5.558 6.490 6.998 1.00 24.23 N ATOM 97 CZ ARG A 7 -6.629 6.214 6.264 1.00 73.13 C ATOM 98 NH1 ARG A 7 -6.742 6.707 5.038 1.00 62.40 N ATOM 99 NH2 ARG A 7 -7.591 5.443 6.755 1.00 53.02 N ATOM 0 H ARG A 7 -1.493 5.305 4.902 1.00 50.42 H new ATOM 0 HA ARG A 7 -2.362 6.728 2.452 1.00 72.24 H new ATOM 0 HB2 ARG A 7 -3.133 8.347 4.507 1.00 4.22 H new ATOM 0 HB3 ARG A 7 -4.188 7.197 3.709 1.00 4.22 H new ATOM 0 HG2 ARG A 7 -3.893 5.566 5.444 1.00 54.21 H new ATOM 0 HG3 ARG A 7 -2.541 6.438 6.139 1.00 54.21 H new ATOM 0 HD2 ARG A 7 -3.910 7.717 7.395 1.00 23.15 H new ATOM 0 HD3 ARG A 7 -4.854 8.187 5.995 1.00 23.15 H new ATOM 0 HE ARG A 7 -5.502 6.095 7.937 1.00 24.23 H new ATOM 0 HH11 ARG A 7 -6.005 7.300 4.657 1.00 62.40 H new ATOM 0 HH12 ARG A 7 -7.566 6.493 4.476 1.00 62.40 H new ATOM 0 HH21 ARG A 7 -7.508 5.062 7.697 1.00 53.02 H new ATOM 0 HH22 ARG A 7 -8.414 5.232 6.190 1.00 53.02 H new ATOM 113 N LYS A 8 -0.650 8.091 4.922 1.00 11.03 N ATOM 114 CA LYS A 8 0.469 8.975 5.226 1.00 13.43 C ATOM 115 C LYS A 8 1.336 8.393 6.338 1.00 14.53 C ATOM 116 O LYS A 8 1.927 9.131 7.127 1.00 3.23 O ATOM 117 CB LYS A 8 -0.044 10.358 5.635 1.00 11.05 C ATOM 118 CG LYS A 8 -0.852 10.351 6.922 1.00 41.03 C ATOM 119 CD LYS A 8 -2.298 9.957 6.670 1.00 43.40 C ATOM 120 CE LYS A 8 -3.240 10.639 7.651 1.00 42.05 C ATOM 121 NZ LYS A 8 -3.757 11.929 7.117 1.00 51.42 N ATOM 0 H LYS A 8 -1.213 7.830 5.732 1.00 11.03 H new ATOM 0 HA LYS A 8 1.078 9.071 4.327 1.00 13.43 H new ATOM 0 HB2 LYS A 8 0.805 11.031 5.753 1.00 11.05 H new ATOM 0 HB3 LYS A 8 -0.660 10.760 4.831 1.00 11.05 H new ATOM 0 HG2 LYS A 8 -0.403 9.656 7.631 1.00 41.03 H new ATOM 0 HG3 LYS A 8 -0.818 11.340 7.380 1.00 41.03 H new ATOM 0 HD2 LYS A 8 -2.577 10.224 5.651 1.00 43.40 H new ATOM 0 HD3 LYS A 8 -2.402 8.875 6.756 1.00 43.40 H new ATOM 0 HE2 LYS A 8 -4.076 9.976 7.872 1.00 42.05 H new ATOM 0 HE3 LYS A 8 -2.718 10.818 8.591 1.00 42.05 H new ATOM 0 HZ1 LYS A 8 -4.395 12.363 7.814 1.00 51.42 H new ATOM 0 HZ2 LYS A 8 -2.961 12.571 6.930 1.00 51.42 H new ATOM 0 HZ3 LYS A 8 -4.277 11.755 6.233 1.00 51.42 H new ATOM 135 N CYS A 9 1.407 7.068 6.394 1.00 3.30 N ATOM 136 CA CYS A 9 2.203 6.388 7.409 1.00 21.44 C ATOM 137 C CYS A 9 3.262 5.500 6.765 1.00 64.51 C ATOM 138 O CYS A 9 3.143 4.275 6.730 1.00 61.33 O ATOM 139 CB CYS A 9 1.301 5.550 8.317 1.00 23.11 C ATOM 140 SG CYS A 9 0.318 6.523 9.482 1.00 61.42 S ATOM 0 H CYS A 9 0.923 6.443 5.749 1.00 3.30 H new ATOM 0 HA CYS A 9 2.707 7.146 8.009 1.00 21.44 H new ATOM 0 HB2 CYS A 9 0.628 4.958 7.696 1.00 23.11 H new ATOM 0 HB3 CYS A 9 1.919 4.848 8.877 1.00 23.11 H new ATOM 0 HG CYS A 9 -0.413 5.727 10.204 1.00 61.42 H new ATOM 146 N PRO A 10 4.324 6.130 6.241 1.00 61.33 N ATOM 147 CA PRO A 10 5.425 5.416 5.586 1.00 13.04 C ATOM 148 C PRO A 10 6.265 4.615 6.575 1.00 21.10 C ATOM 149 O PRO A 10 6.670 5.127 7.620 1.00 54.23 O ATOM 150 CB PRO A 10 6.257 6.541 4.965 1.00 21.53 C ATOM 151 CG PRO A 10 5.960 7.737 5.801 1.00 3.51 C ATOM 152 CD PRO A 10 4.532 7.587 6.247 1.00 40.52 C ATOM 0 HA PRO A 10 5.064 4.685 4.862 1.00 13.04 H new ATOM 0 HB2 PRO A 10 7.320 6.302 4.980 1.00 21.53 H new ATOM 0 HB3 PRO A 10 5.982 6.708 3.923 1.00 21.53 H new ATOM 0 HG2 PRO A 10 6.632 7.791 6.657 1.00 3.51 H new ATOM 0 HG3 PRO A 10 6.096 8.656 5.230 1.00 3.51 H new ATOM 0 HD2 PRO A 10 4.374 8.011 7.239 1.00 40.52 H new ATOM 0 HD3 PRO A 10 3.844 8.094 5.570 1.00 40.52 H new ATOM 160 N LEU A 11 6.525 3.356 6.239 1.00 11.24 N ATOM 161 CA LEU A 11 7.318 2.484 7.098 1.00 24.40 C ATOM 162 C LEU A 11 8.559 1.982 6.366 1.00 22.25 C ATOM 163 O LEU A 11 9.080 0.909 6.671 1.00 65.44 O ATOM 164 CB LEU A 11 6.476 1.297 7.571 1.00 43.34 C ATOM 165 CG LEU A 11 5.593 0.637 6.511 1.00 23.33 C ATOM 166 CD1 LEU A 11 5.294 -0.805 6.890 1.00 74.41 C ATOM 167 CD2 LEU A 11 4.302 1.421 6.328 1.00 3.33 C ATOM 0 H LEU A 11 6.198 2.917 5.378 1.00 11.24 H new ATOM 0 HA LEU A 11 7.638 3.062 7.965 1.00 24.40 H new ATOM 0 HB2 LEU A 11 7.147 0.541 7.979 1.00 43.34 H new ATOM 0 HB3 LEU A 11 5.838 1.632 8.389 1.00 43.34 H new ATOM 0 HG LEU A 11 6.132 0.639 5.564 1.00 23.33 H new ATOM 0 HD11 LEU A 11 4.665 -1.259 6.125 1.00 74.41 H new ATOM 0 HD12 LEU A 11 6.228 -1.362 6.969 1.00 74.41 H new ATOM 0 HD13 LEU A 11 4.775 -0.829 7.848 1.00 74.41 H new ATOM 0 HD21 LEU A 11 3.686 0.937 5.570 1.00 3.33 H new ATOM 0 HD22 LEU A 11 3.758 1.452 7.272 1.00 3.33 H new ATOM 0 HD23 LEU A 11 4.535 2.437 6.011 1.00 3.33 H new ATOM 179 N PHE A 12 9.029 2.766 5.402 1.00 52.10 N ATOM 180 CA PHE A 12 10.210 2.402 4.628 1.00 54.15 C ATOM 181 C PHE A 12 11.272 3.495 4.709 1.00 32.44 C ATOM 182 O PHE A 12 12.094 3.646 3.807 1.00 74.45 O ATOM 183 CB PHE A 12 9.830 2.152 3.166 1.00 3.44 C ATOM 184 CG PHE A 12 8.437 1.619 2.992 1.00 62.05 C ATOM 185 CD1 PHE A 12 7.337 2.413 3.273 1.00 72.35 C ATOM 186 CD2 PHE A 12 8.228 0.324 2.547 1.00 70.54 C ATOM 187 CE1 PHE A 12 6.053 1.925 3.112 1.00 4.03 C ATOM 188 CE2 PHE A 12 6.947 -0.169 2.384 1.00 21.41 C ATOM 189 CZ PHE A 12 5.858 0.632 2.668 1.00 25.24 C ATOM 0 H PHE A 12 8.610 3.658 5.138 1.00 52.10 H new ATOM 0 HA PHE A 12 10.623 1.486 5.051 1.00 54.15 H new ATOM 0 HB2 PHE A 12 9.926 3.084 2.609 1.00 3.44 H new ATOM 0 HB3 PHE A 12 10.538 1.446 2.730 1.00 3.44 H new ATOM 0 HD1 PHE A 12 7.484 3.425 3.622 1.00 72.35 H new ATOM 0 HD2 PHE A 12 9.075 -0.308 2.325 1.00 70.54 H new ATOM 0 HE1 PHE A 12 5.204 2.554 3.333 1.00 4.03 H new ATOM 0 HE2 PHE A 12 6.798 -1.180 2.035 1.00 21.41 H new ATOM 0 HZ PHE A 12 4.856 0.248 2.543 1.00 25.24 H new ATOM 199 N GLY A 13 11.247 4.255 5.800 1.00 42.22 N ATOM 200 CA GLY A 13 12.212 5.325 5.980 1.00 34.41 C ATOM 201 C GLY A 13 13.598 4.806 6.304 1.00 5.05 C ATOM 202 O GLY A 13 14.469 5.566 6.728 1.00 20.04 O ATOM 0 H GLY A 13 10.577 4.149 6.562 1.00 42.22 H new ATOM 0 HA2 GLY A 13 12.256 5.927 5.073 1.00 34.41 H new ATOM 0 HA3 GLY A 13 11.876 5.982 6.783 1.00 34.41 H new TER 206 GLY A 13