USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 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 ARG N :NH3+ -158:sc= 0.162 (180deg=0.0619) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.335 55.763 39.419 1.00 0.00 N ATOM 2 CA ARG A 1 31.847 54.561 40.031 1.00 0.00 C ATOM 3 C ARG A 1 33.299 54.443 39.574 1.00 0.00 C ATOM 4 O ARG A 1 33.764 54.902 38.536 1.00 0.00 O ATOM 5 CB ARG A 1 31.028 53.365 39.575 1.00 0.00 C ATOM 6 CG ARG A 1 29.868 53.135 40.534 1.00 0.00 C ATOM 7 CD ARG A 1 29.118 51.841 40.209 1.00 0.00 C ATOM 8 NE ARG A 1 29.860 50.597 39.992 1.00 0.00 N ATOM 9 CZ ARG A 1 29.451 49.527 39.293 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.231 49.441 38.743 1.00 0.00 N ATOM 11 NH2 ARG A 1 30.230 48.443 39.317 1.00 0.00 N ATOM 0 H1 ARG A 1 30.513 56.103 39.957 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.075 56.494 39.418 1.00 0.00 H new ATOM 0 H3 ARG A 1 31.048 55.559 38.440 1.00 0.00 H new ATOM 0 HA ARG A 1 31.786 54.594 41.119 1.00 0.00 H new ATOM 0 HB2 ARG A 1 30.650 53.535 38.567 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.658 52.477 39.533 1.00 0.00 H new ATOM 0 HG2 ARG A 1 30.243 53.092 41.556 1.00 0.00 H new ATOM 0 HG3 ARG A 1 29.179 53.978 40.482 1.00 0.00 H new ATOM 0 HD2 ARG A 1 28.415 51.661 41.023 1.00 0.00 H new ATOM 0 HD3 ARG A 1 28.527 52.026 39.312 1.00 0.00 H new ATOM 0 HE ARG A 1 30.785 50.538 40.417 1.00 0.00 H new ATOM 0 HH11 ARG A 1 27.569 50.210 38.848 1.00 0.00 H new ATOM 0 HH12 ARG A 1 27.965 48.607 38.220 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.098 48.450 39.853 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.957 47.607 38.800 1.00 0.00 H new ATOM 25 N VAL A 2 34.086 53.665 40.318 1.00 0.00 N ATOM 26 CA VAL A 2 35.499 53.419 40.116 1.00 0.00 C ATOM 27 C VAL A 2 35.731 51.924 39.964 1.00 0.00 C ATOM 28 O VAL A 2 34.929 51.110 40.424 1.00 0.00 O ATOM 29 CB VAL A 2 36.264 53.936 41.332 1.00 0.00 C ATOM 30 CG1 VAL A 2 37.770 53.806 41.079 1.00 0.00 C ATOM 31 CG2 VAL A 2 35.868 55.378 41.617 1.00 0.00 C ATOM 0 H VAL A 2 33.722 53.162 41.127 1.00 0.00 H new ATOM 0 HA VAL A 2 35.845 53.929 39.217 1.00 0.00 H new ATOM 0 HB VAL A 2 36.013 53.342 42.210 1.00 0.00 H new ATOM 0 HG11 VAL A 2 38.318 54.175 41.946 1.00 0.00 H new ATOM 0 HG12 VAL A 2 38.021 52.759 40.909 1.00 0.00 H new ATOM 0 HG13 VAL A 2 38.043 54.392 40.201 1.00 0.00 H new ATOM 0 HG21 VAL A 2 36.417 55.741 42.486 1.00 0.00 H new ATOM 0 HG22 VAL A 2 36.105 55.998 40.753 1.00 0.00 H new ATOM 0 HG23 VAL A 2 34.798 55.429 41.817 1.00 0.00 H new ATOM 41 N ARG A 3 36.835 51.502 39.334 1.00 0.00 N ATOM 42 CA ARG A 3 37.311 50.166 39.066 1.00 0.00 C ATOM 43 C ARG A 3 38.811 50.151 38.823 1.00 0.00 C ATOM 44 O ARG A 3 39.430 51.200 38.639 1.00 0.00 O ATOM 45 CB ARG A 3 36.764 49.549 37.779 1.00 0.00 C ATOM 46 CG ARG A 3 35.265 49.279 37.746 1.00 0.00 C ATOM 47 CD ARG A 3 34.757 48.595 36.475 1.00 0.00 C ATOM 48 NE ARG A 3 35.144 47.188 36.428 1.00 0.00 N ATOM 49 CZ ARG A 3 34.891 46.144 35.629 1.00 0.00 C ATOM 50 NH1 ARG A 3 33.963 46.158 34.662 1.00 0.00 N ATOM 51 NH2 ARG A 3 35.577 45.025 35.901 1.00 0.00 N ATOM 0 H ARG A 3 37.488 52.189 38.958 1.00 0.00 H new ATOM 0 HA ARG A 3 36.988 49.613 39.948 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.011 50.212 36.950 1.00 0.00 H new ATOM 0 HB3 ARG A 3 37.285 48.608 37.602 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.004 48.658 38.603 1.00 0.00 H new ATOM 0 HG3 ARG A 3 34.738 50.226 37.866 1.00 0.00 H new ATOM 0 HD2 ARG A 3 33.671 48.676 36.427 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.154 49.111 35.601 1.00 0.00 H new ATOM 0 HE ARG A 3 35.764 46.937 37.198 1.00 0.00 H new ATOM 0 HH11 ARG A 3 33.404 46.996 34.504 1.00 0.00 H new ATOM 0 HH12 ARG A 3 33.816 45.330 34.084 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.240 45.009 36.676 1.00 0.00 H new ATOM 0 HH22 ARG A 3 35.436 44.189 35.333 1.00 0.00 H new ATOM 65 N THR A 4 39.476 48.992 38.826 1.00 0.00 N ATOM 66 CA THR A 4 40.856 48.814 38.409 1.00 0.00 C ATOM 67 C THR A 4 40.926 47.969 37.153 1.00 0.00 C ATOM 68 O THR A 4 40.198 46.982 37.020 1.00 0.00 O ATOM 69 CB THR A 4 41.668 48.287 39.577 1.00 0.00 C ATOM 70 OG1 THR A 4 43.040 48.249 39.263 1.00 0.00 O ATOM 71 CG2 THR A 4 41.368 46.882 40.110 1.00 0.00 C ATOM 0 H THR A 4 39.043 48.121 39.133 1.00 0.00 H new ATOM 0 HA THR A 4 41.305 49.767 38.131 1.00 0.00 H new ATOM 0 HB THR A 4 41.377 49.000 40.348 1.00 0.00 H new ATOM 0 HG1 THR A 4 43.542 47.908 40.032 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.035 46.659 40.943 1.00 0.00 H new ATOM 0 HG22 THR A 4 40.334 46.835 40.451 1.00 0.00 H new ATOM 0 HG23 THR A 4 41.522 46.151 39.316 1.00 0.00 H new ATOM 79 N ARG A 5 41.764 48.342 36.181 1.00 0.00 N ATOM 80 CA ARG A 5 42.189 47.639 34.981 1.00 0.00 C ATOM 81 C ARG A 5 43.697 47.827 34.834 1.00 0.00 C ATOM 82 O ARG A 5 44.127 48.914 34.481 1.00 0.00 O ATOM 83 CB ARG A 5 41.310 48.085 33.816 1.00 0.00 C ATOM 84 CG ARG A 5 41.688 47.364 32.533 1.00 0.00 C ATOM 85 CD ARG A 5 40.945 47.853 31.287 1.00 0.00 C ATOM 86 NE ARG A 5 41.278 47.099 30.073 1.00 0.00 N ATOM 87 CZ ARG A 5 42.037 47.550 29.069 1.00 0.00 C ATOM 88 NH1 ARG A 5 42.661 48.739 29.036 1.00 0.00 N ATOM 89 NH2 ARG A 5 42.306 46.691 28.081 1.00 0.00 N ATOM 0 H ARG A 5 42.211 49.257 36.230 1.00 0.00 H new ATOM 0 HA ARG A 5 42.045 46.559 35.022 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.264 47.889 34.051 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.409 49.161 33.674 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.760 47.478 32.369 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.496 46.299 32.660 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.872 47.786 31.464 1.00 0.00 H new ATOM 0 HD3 ARG A 5 41.176 48.906 31.126 1.00 0.00 H new ATOM 0 HE ARG A 5 40.900 46.155 29.988 1.00 0.00 H new ATOM 0 HH11 ARG A 5 42.575 49.382 29.823 1.00 0.00 H new ATOM 0 HH12 ARG A 5 43.221 48.999 28.224 1.00 0.00 H new ATOM 0 HH21 ARG A 5 41.936 45.741 28.116 1.00 0.00 H new ATOM 0 HH22 ARG A 5 42.881 46.986 27.292 1.00 0.00 H new ATOM 103 N LYS A 6 44.493 46.755 34.853 1.00 0.00 N ATOM 104 CA LYS A 6 45.816 46.594 34.276 1.00 0.00 C ATOM 105 C LYS A 6 46.807 47.693 34.647 1.00 0.00 C ATOM 106 O LYS A 6 47.672 48.046 33.858 1.00 0.00 O ATOM 107 CB LYS A 6 45.709 46.553 32.754 1.00 0.00 C ATOM 108 CG LYS A 6 44.832 45.453 32.162 1.00 0.00 C ATOM 109 CD LYS A 6 45.438 44.091 32.514 1.00 0.00 C ATOM 110 CE LYS A 6 44.547 42.991 31.960 1.00 0.00 C ATOM 111 NZ LYS A 6 44.772 41.695 32.617 1.00 0.00 N ATOM 0 H LYS A 6 44.191 45.900 35.320 1.00 0.00 H new ATOM 0 HA LYS A 6 46.200 45.662 34.689 1.00 0.00 H new ATOM 0 HB2 LYS A 6 45.326 47.515 32.413 1.00 0.00 H new ATOM 0 HB3 LYS A 6 46.713 46.446 32.344 1.00 0.00 H new ATOM 0 HG2 LYS A 6 43.818 45.527 32.555 1.00 0.00 H new ATOM 0 HG3 LYS A 6 44.764 45.567 31.080 1.00 0.00 H new ATOM 0 HD2 LYS A 6 46.442 44.007 32.097 1.00 0.00 H new ATOM 0 HD3 LYS A 6 45.532 43.990 33.595 1.00 0.00 H new ATOM 0 HE2 LYS A 6 43.503 43.279 32.081 1.00 0.00 H new ATOM 0 HE3 LYS A 6 44.727 42.888 30.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 44.140 40.981 32.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 45.761 41.403 32.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 44.575 41.783 33.634 1.00 0.00 H new ATOM 125 N GLY A 7 46.828 48.151 35.901 1.00 0.00 N ATOM 126 CA GLY A 7 47.711 49.166 36.433 1.00 0.00 C ATOM 127 C GLY A 7 47.268 50.620 36.315 1.00 0.00 C ATOM 128 O GLY A 7 48.084 51.507 36.547 1.00 0.00 O ATOM 0 H GLY A 7 46.185 47.794 36.608 1.00 0.00 H new ATOM 0 HA2 GLY A 7 47.874 48.949 37.489 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.675 49.067 35.934 1.00 0.00 H new ATOM 132 N ARG A 8 45.995 50.770 35.955 1.00 0.00 N ATOM 133 CA ARG A 8 45.283 52.029 35.999 1.00 0.00 C ATOM 134 C ARG A 8 43.872 51.906 36.565 1.00 0.00 C ATOM 135 O ARG A 8 43.236 50.872 36.410 1.00 0.00 O ATOM 136 CB ARG A 8 45.132 52.501 34.557 1.00 0.00 C ATOM 137 CG ARG A 8 46.405 53.066 33.923 1.00 0.00 C ATOM 138 CD ARG A 8 46.220 53.473 32.462 1.00 0.00 C ATOM 139 NE ARG A 8 47.156 54.561 32.200 1.00 0.00 N ATOM 140 CZ ARG A 8 48.431 54.424 31.831 1.00 0.00 C ATOM 141 NH1 ARG A 8 49.124 53.289 31.728 1.00 0.00 N ATOM 142 NH2 ARG A 8 49.191 55.458 31.436 1.00 0.00 N ATOM 0 H ARG A 8 45.423 49.996 35.618 1.00 0.00 H new ATOM 0 HA ARG A 8 45.846 52.708 36.639 1.00 0.00 H new ATOM 0 HB2 ARG A 8 44.784 51.664 33.952 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.356 53.266 34.521 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.735 53.933 34.496 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.197 52.320 33.988 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.414 52.630 31.799 1.00 0.00 H new ATOM 0 HD3 ARG A 8 45.195 53.794 32.278 1.00 0.00 H new ATOM 0 HE ARG A 8 46.804 55.512 32.309 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.678 52.398 31.944 1.00 0.00 H new ATOM 0 HH12 ARG A 8 50.100 53.312 31.434 1.00 0.00 H new ATOM 0 HH21 ARG A 8 48.798 56.399 31.409 1.00 0.00 H new ATOM 0 HH22 ARG A 8 50.161 55.303 31.163 1.00 0.00 H new ATOM 156 N ARG A 9 43.409 52.919 37.308 1.00 0.00 N ATOM 157 CA ARG A 9 42.106 53.066 37.918 1.00 0.00 C ATOM 158 C ARG A 9 41.159 53.724 36.923 1.00 0.00 C ATOM 159 O ARG A 9 41.202 54.940 36.745 1.00 0.00 O ATOM 160 CB ARG A 9 42.226 53.845 39.228 1.00 0.00 C ATOM 161 CG ARG A 9 42.852 52.982 40.308 1.00 0.00 C ATOM 162 CD ARG A 9 42.997 53.672 41.659 1.00 0.00 C ATOM 163 NE ARG A 9 43.811 54.881 41.771 1.00 0.00 N ATOM 164 CZ ARG A 9 45.135 55.085 41.732 1.00 0.00 C ATOM 165 NH1 ARG A 9 45.978 54.059 41.860 1.00 0.00 N ATOM 166 NH2 ARG A 9 45.749 56.277 41.768 1.00 0.00 N ATOM 0 H ARG A 9 44.002 53.725 37.508 1.00 0.00 H new ATOM 0 HA ARG A 9 41.691 52.091 38.171 1.00 0.00 H new ATOM 0 HB2 ARG A 9 42.831 54.738 39.072 1.00 0.00 H new ATOM 0 HB3 ARG A 9 41.240 54.181 39.549 1.00 0.00 H new ATOM 0 HG2 ARG A 9 42.247 52.084 40.435 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.837 52.658 39.972 1.00 0.00 H new ATOM 0 HD2 ARG A 9 41.994 53.921 42.007 1.00 0.00 H new ATOM 0 HD3 ARG A 9 43.404 52.940 42.357 1.00 0.00 H new ATOM 0 HE ARG A 9 43.267 55.733 41.905 1.00 0.00 H new ATOM 0 HH11 ARG A 9 45.616 53.114 41.988 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.985 54.219 41.830 1.00 0.00 H new ATOM 0 HH21 ARG A 9 45.198 57.133 41.831 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.767 56.327 41.733 1.00 0.00 H new ATOM 180 N ILE A 10 40.348 52.859 36.310 1.00 0.00 N ATOM 181 CA ILE A 10 39.368 53.248 35.317 1.00 0.00 C ATOM 182 C ILE A 10 38.114 53.663 36.072 1.00 0.00 C ATOM 183 O ILE A 10 37.833 53.245 37.194 1.00 0.00 O ATOM 184 CB ILE A 10 39.221 52.127 34.288 1.00 0.00 C ATOM 185 CG1 ILE A 10 38.368 52.562 33.099 1.00 0.00 C ATOM 186 CG2 ILE A 10 38.739 50.745 34.734 1.00 0.00 C ATOM 187 CD1 ILE A 10 38.510 51.692 31.854 1.00 0.00 C ATOM 0 H ILE A 10 40.361 51.857 36.498 1.00 0.00 H new ATOM 0 HA ILE A 10 39.656 54.110 34.715 1.00 0.00 H new ATOM 0 HB ILE A 10 40.270 51.972 34.037 1.00 0.00 H new ATOM 0 HG12 ILE A 10 37.321 52.567 33.404 1.00 0.00 H new ATOM 0 HG13 ILE A 10 38.629 53.588 32.839 1.00 0.00 H new ATOM 0 HG21 ILE A 10 38.696 50.079 33.872 1.00 0.00 H new ATOM 0 HG22 ILE A 10 39.431 50.339 35.472 1.00 0.00 H new ATOM 0 HG23 ILE A 10 37.746 50.831 35.176 1.00 0.00 H new ATOM 0 HD11 ILE A 10 37.866 52.079 31.064 1.00 0.00 H new ATOM 0 HD12 ILE A 10 39.546 51.706 31.517 1.00 0.00 H new ATOM 0 HD13 ILE A 10 38.219 50.669 32.090 1.00 0.00 H new ATOM 199 N ARG A 11 37.352 54.558 35.444 1.00 0.00 N ATOM 200 CA ARG A 11 36.070 54.959 35.979 1.00 0.00 C ATOM 201 C ARG A 11 34.898 54.495 35.119 1.00 0.00 C ATOM 202 O ARG A 11 35.018 54.168 33.938 1.00 0.00 O ATOM 203 CB ARG A 11 35.981 56.463 36.205 1.00 0.00 C ATOM 204 CG ARG A 11 37.178 56.970 36.998 1.00 0.00 C ATOM 205 CD ARG A 11 37.153 58.458 37.327 1.00 0.00 C ATOM 206 NE ARG A 11 38.463 58.823 37.877 1.00 0.00 N ATOM 207 CZ ARG A 11 38.752 60.056 38.301 1.00 0.00 C ATOM 208 NH1 ARG A 11 37.988 61.108 37.983 1.00 0.00 N ATOM 209 NH2 ARG A 11 39.821 60.265 39.083 1.00 0.00 N ATOM 0 H ARG A 11 37.607 55.013 34.567 1.00 0.00 H new ATOM 0 HA ARG A 11 35.996 54.460 36.945 1.00 0.00 H new ATOM 0 HB2 ARG A 11 35.934 56.976 35.244 1.00 0.00 H new ATOM 0 HB3 ARG A 11 35.061 56.700 36.739 1.00 0.00 H new ATOM 0 HG2 ARG A 11 37.240 56.409 37.930 1.00 0.00 H new ATOM 0 HG3 ARG A 11 38.085 56.754 36.434 1.00 0.00 H new ATOM 0 HD2 ARG A 11 36.939 59.043 36.432 1.00 0.00 H new ATOM 0 HD3 ARG A 11 36.364 58.676 38.046 1.00 0.00 H new ATOM 0 HE ARG A 11 39.184 58.104 37.938 1.00 0.00 H new ATOM 0 HH11 ARG A 11 37.160 60.980 37.402 1.00 0.00 H new ATOM 0 HH12 ARG A 11 38.234 62.038 38.322 1.00 0.00 H new ATOM 0 HH21 ARG A 11 40.415 59.482 39.355 1.00 0.00 H new ATOM 0 HH22 ARG A 11 40.040 61.207 39.406 1.00 0.00 H new ATOM 223 N ILE A 12 33.687 54.510 35.671 1.00 0.00 N ATOM 224 CA ILE A 12 32.447 54.117 35.023 1.00 0.00 C ATOM 225 C ILE A 12 31.381 55.074 35.552 1.00 0.00 C ATOM 226 O ILE A 12 30.617 54.769 36.462 1.00 0.00 O ATOM 227 CB ILE A 12 32.035 52.667 35.223 1.00 0.00 C ATOM 228 CG1 ILE A 12 32.553 52.097 36.545 1.00 0.00 C ATOM 229 CG2 ILE A 12 32.504 51.784 34.074 1.00 0.00 C ATOM 230 CD1 ILE A 12 31.786 50.874 37.056 1.00 0.00 C ATOM 0 H ILE A 12 33.541 54.814 36.634 1.00 0.00 H new ATOM 0 HA ILE A 12 32.582 54.183 33.943 1.00 0.00 H new ATOM 0 HB ILE A 12 30.945 52.665 35.249 1.00 0.00 H new ATOM 0 HG12 ILE A 12 33.602 51.827 36.423 1.00 0.00 H new ATOM 0 HG13 ILE A 12 32.512 52.879 37.304 1.00 0.00 H new ATOM 0 HG21 ILE A 12 32.190 50.756 34.254 1.00 0.00 H new ATOM 0 HG22 ILE A 12 32.067 52.139 33.141 1.00 0.00 H new ATOM 0 HG23 ILE A 12 33.591 51.825 34.004 1.00 0.00 H new ATOM 0 HD11 ILE A 12 32.222 50.538 37.997 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.741 51.140 37.215 1.00 0.00 H new ATOM 0 HD13 ILE A 12 31.848 50.072 36.320 1.00 0.00 H new