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+ -136:sc= 0.0962 (180deg=-0.467) 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 45.780 59.981 44.168 1.00 0.00 N ATOM 2 CA ARG A 1 46.437 58.760 44.581 1.00 0.00 C ATOM 3 C ARG A 1 46.480 57.800 43.399 1.00 0.00 C ATOM 4 O ARG A 1 45.847 58.045 42.378 1.00 0.00 O ATOM 5 CB ARG A 1 45.724 58.191 45.806 1.00 0.00 C ATOM 6 CG ARG A 1 45.638 59.116 47.019 1.00 0.00 C ATOM 7 CD ARG A 1 44.846 58.528 48.183 1.00 0.00 C ATOM 8 NE ARG A 1 44.622 59.585 49.156 1.00 0.00 N ATOM 9 CZ ARG A 1 43.607 60.390 49.472 1.00 0.00 C ATOM 10 NH1 ARG A 1 42.384 60.243 48.939 1.00 0.00 N ATOM 11 NH2 ARG A 1 43.732 61.310 50.440 1.00 0.00 N ATOM 0 H1 ARG A 1 46.311 60.800 44.527 1.00 0.00 H new ATOM 0 H2 ARG A 1 45.743 60.021 43.129 1.00 0.00 H new ATOM 0 H3 ARG A 1 44.813 60.001 44.550 1.00 0.00 H new ATOM 0 HA ARG A 1 47.469 58.944 44.881 1.00 0.00 H new ATOM 0 HB2 ARG A 1 44.712 57.910 45.515 1.00 0.00 H new ATOM 0 HB3 ARG A 1 46.234 57.276 46.107 1.00 0.00 H new ATOM 0 HG2 ARG A 1 46.647 59.350 47.359 1.00 0.00 H new ATOM 0 HG3 ARG A 1 45.178 60.056 46.716 1.00 0.00 H new ATOM 0 HD2 ARG A 1 43.896 58.126 47.832 1.00 0.00 H new ATOM 0 HD3 ARG A 1 45.393 57.702 48.637 1.00 0.00 H new ATOM 0 HE ARG A 1 45.442 59.751 49.740 1.00 0.00 H new ATOM 0 HH11 ARG A 1 42.207 59.496 48.268 1.00 0.00 H new ATOM 0 HH12 ARG A 1 41.632 60.879 49.205 1.00 0.00 H new ATOM 0 HH21 ARG A 1 44.613 61.401 50.946 1.00 0.00 H new ATOM 0 HH22 ARG A 1 42.946 61.918 50.670 1.00 0.00 H new ATOM 25 N VAL A 2 47.289 56.737 43.430 1.00 0.00 N ATOM 26 CA VAL A 2 47.444 55.761 42.370 1.00 0.00 C ATOM 27 C VAL A 2 47.000 54.358 42.754 1.00 0.00 C ATOM 28 O VAL A 2 47.204 53.831 43.843 1.00 0.00 O ATOM 29 CB VAL A 2 48.804 55.726 41.677 1.00 0.00 C ATOM 30 CG1 VAL A 2 48.975 56.960 40.806 1.00 0.00 C ATOM 31 CG2 VAL A 2 49.996 55.500 42.608 1.00 0.00 C ATOM 0 H VAL A 2 47.878 56.532 44.237 1.00 0.00 H new ATOM 0 HA VAL A 2 46.750 56.145 41.622 1.00 0.00 H new ATOM 0 HB VAL A 2 48.802 54.838 41.044 1.00 0.00 H new ATOM 0 HG11 VAL A 2 49.948 56.927 40.315 1.00 0.00 H new ATOM 0 HG12 VAL A 2 48.189 56.985 40.052 1.00 0.00 H new ATOM 0 HG13 VAL A 2 48.911 57.854 41.426 1.00 0.00 H new ATOM 0 HG21 VAL A 2 50.917 55.491 42.025 1.00 0.00 H new ATOM 0 HG22 VAL A 2 50.041 56.303 43.344 1.00 0.00 H new ATOM 0 HG23 VAL A 2 49.882 54.545 43.120 1.00 0.00 H new ATOM 41 N ARG A 3 46.402 53.660 41.786 1.00 0.00 N ATOM 42 CA ARG A 3 46.211 52.223 41.688 1.00 0.00 C ATOM 43 C ARG A 3 46.620 51.729 40.307 1.00 0.00 C ATOM 44 O ARG A 3 46.893 52.538 39.419 1.00 0.00 O ATOM 45 CB ARG A 3 44.857 51.859 42.291 1.00 0.00 C ATOM 46 CG ARG A 3 43.586 51.941 41.457 1.00 0.00 C ATOM 47 CD ARG A 3 42.332 51.347 42.103 1.00 0.00 C ATOM 48 NE ARG A 3 42.490 49.923 42.422 1.00 0.00 N ATOM 49 CZ ARG A 3 42.568 49.319 43.617 1.00 0.00 C ATOM 50 NH1 ARG A 3 42.826 49.846 44.824 1.00 0.00 N ATOM 51 NH2 ARG A 3 42.427 47.989 43.566 1.00 0.00 N ATOM 0 H ARG A 3 46.004 54.138 40.978 1.00 0.00 H new ATOM 0 HA ARG A 3 46.887 51.631 42.305 1.00 0.00 H new ATOM 0 HB2 ARG A 3 44.934 50.835 42.658 1.00 0.00 H new ATOM 0 HB3 ARG A 3 44.711 52.499 43.161 1.00 0.00 H new ATOM 0 HG2 ARG A 3 43.392 52.988 41.225 1.00 0.00 H new ATOM 0 HG3 ARG A 3 43.761 51.431 40.509 1.00 0.00 H new ATOM 0 HD2 ARG A 3 42.100 51.898 43.015 1.00 0.00 H new ATOM 0 HD3 ARG A 3 41.484 51.474 41.430 1.00 0.00 H new ATOM 0 HE ARG A 3 42.549 49.301 41.616 1.00 0.00 H new ATOM 0 HH11 ARG A 3 42.997 50.847 44.917 1.00 0.00 H new ATOM 0 HH12 ARG A 3 42.851 49.245 45.648 1.00 0.00 H new ATOM 0 HH21 ARG A 3 42.276 47.526 42.670 1.00 0.00 H new ATOM 0 HH22 ARG A 3 42.471 47.438 44.423 1.00 0.00 H new ATOM 65 N THR A 4 46.440 50.448 39.988 1.00 0.00 N ATOM 66 CA THR A 4 46.706 49.872 38.686 1.00 0.00 C ATOM 67 C THR A 4 45.412 49.404 38.041 1.00 0.00 C ATOM 68 O THR A 4 44.649 48.874 38.844 1.00 0.00 O ATOM 69 CB THR A 4 47.723 48.735 38.771 1.00 0.00 C ATOM 70 OG1 THR A 4 48.856 49.308 39.381 1.00 0.00 O ATOM 71 CG2 THR A 4 48.072 48.239 37.366 1.00 0.00 C ATOM 0 H THR A 4 46.092 49.764 40.660 1.00 0.00 H new ATOM 0 HA THR A 4 47.144 50.648 38.058 1.00 0.00 H new ATOM 0 HB THR A 4 47.344 47.880 39.330 1.00 0.00 H new ATOM 0 HG1 THR A 4 49.557 48.629 39.471 1.00 0.00 H new ATOM 0 HG21 THR A 4 48.798 47.429 37.436 1.00 0.00 H new ATOM 0 HG22 THR A 4 47.170 47.877 36.873 1.00 0.00 H new ATOM 0 HG23 THR A 4 48.498 49.058 36.786 1.00 0.00 H new ATOM 79 N ARG A 5 45.146 49.607 36.754 1.00 0.00 N ATOM 80 CA ARG A 5 43.901 49.272 36.085 1.00 0.00 C ATOM 81 C ARG A 5 44.228 48.937 34.638 1.00 0.00 C ATOM 82 O ARG A 5 44.871 49.629 33.855 1.00 0.00 O ATOM 83 CB ARG A 5 42.882 50.407 36.042 1.00 0.00 C ATOM 84 CG ARG A 5 41.581 50.101 35.308 1.00 0.00 C ATOM 85 CD ARG A 5 40.524 51.166 35.597 1.00 0.00 C ATOM 86 NE ARG A 5 39.249 50.839 34.948 1.00 0.00 N ATOM 87 CZ ARG A 5 38.745 51.298 33.790 1.00 0.00 C ATOM 88 NH1 ARG A 5 39.295 52.405 33.263 1.00 0.00 N ATOM 89 NH2 ARG A 5 37.620 50.773 33.287 1.00 0.00 N ATOM 0 H ARG A 5 45.827 50.030 36.123 1.00 0.00 H new ATOM 0 HA ARG A 5 43.461 48.451 36.650 1.00 0.00 H new ATOM 0 HB2 ARG A 5 42.641 50.693 37.066 1.00 0.00 H new ATOM 0 HB3 ARG A 5 43.349 51.272 35.571 1.00 0.00 H new ATOM 0 HG2 ARG A 5 41.768 50.051 34.235 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.209 49.123 35.613 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.376 51.252 36.673 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.876 52.136 35.245 1.00 0.00 H new ATOM 0 HE ARG A 5 38.663 50.169 35.446 1.00 0.00 H new ATOM 0 HH11 ARG A 5 40.069 52.867 33.741 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.939 52.783 32.385 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.142 50.021 33.783 1.00 0.00 H new ATOM 0 HH22 ARG A 5 37.242 51.125 32.408 1.00 0.00 H new ATOM 103 N LYS A 6 43.780 47.726 34.282 1.00 0.00 N ATOM 104 CA LYS A 6 43.983 47.184 32.962 1.00 0.00 C ATOM 105 C LYS A 6 45.459 47.091 32.595 1.00 0.00 C ATOM 106 O LYS A 6 45.891 47.254 31.454 1.00 0.00 O ATOM 107 CB LYS A 6 43.064 47.833 31.919 1.00 0.00 C ATOM 108 CG LYS A 6 41.634 47.314 32.048 1.00 0.00 C ATOM 109 CD LYS A 6 40.709 47.995 31.053 1.00 0.00 C ATOM 110 CE LYS A 6 39.236 47.659 31.254 1.00 0.00 C ATOM 111 NZ LYS A 6 38.415 47.976 30.077 1.00 0.00 N ATOM 0 H LYS A 6 43.269 47.107 34.911 1.00 0.00 H new ATOM 0 HA LYS A 6 43.660 46.143 32.969 1.00 0.00 H new ATOM 0 HB2 LYS A 6 43.074 48.916 32.044 1.00 0.00 H new ATOM 0 HB3 LYS A 6 43.441 47.625 30.918 1.00 0.00 H new ATOM 0 HG2 LYS A 6 41.619 46.237 31.883 1.00 0.00 H new ATOM 0 HG3 LYS A 6 41.272 47.486 33.062 1.00 0.00 H new ATOM 0 HD2 LYS A 6 40.840 49.074 31.129 1.00 0.00 H new ATOM 0 HD3 LYS A 6 41.003 47.709 30.043 1.00 0.00 H new ATOM 0 HE2 LYS A 6 39.138 46.598 31.485 1.00 0.00 H new ATOM 0 HE3 LYS A 6 38.857 48.209 32.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 37.423 47.728 30.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 38.484 48.993 29.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 38.756 47.432 29.259 1.00 0.00 H new ATOM 125 N GLY A 7 46.345 46.967 33.579 1.00 0.00 N ATOM 126 CA GLY A 7 47.769 46.743 33.417 1.00 0.00 C ATOM 127 C GLY A 7 48.620 48.002 33.303 1.00 0.00 C ATOM 128 O GLY A 7 49.801 47.807 33.052 1.00 0.00 O ATOM 0 H GLY A 7 46.070 47.024 34.560 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.126 46.159 34.265 1.00 0.00 H new ATOM 0 HA3 GLY A 7 47.925 46.137 32.524 1.00 0.00 H new ATOM 132 N ARG A 8 48.106 49.225 33.456 1.00 0.00 N ATOM 133 CA ARG A 8 48.796 50.480 33.655 1.00 0.00 C ATOM 134 C ARG A 8 48.380 51.129 34.968 1.00 0.00 C ATOM 135 O ARG A 8 47.238 50.955 35.396 1.00 0.00 O ATOM 136 CB ARG A 8 48.689 51.251 32.347 1.00 0.00 C ATOM 137 CG ARG A 8 47.454 52.158 32.310 1.00 0.00 C ATOM 138 CD ARG A 8 47.412 52.760 30.904 1.00 0.00 C ATOM 139 NE ARG A 8 46.227 53.606 30.772 1.00 0.00 N ATOM 140 CZ ARG A 8 45.967 54.200 29.591 1.00 0.00 C ATOM 141 NH1 ARG A 8 46.879 54.185 28.609 1.00 0.00 N ATOM 142 NH2 ARG A 8 44.787 54.796 29.372 1.00 0.00 N ATOM 0 H ARG A 8 47.095 49.363 33.440 1.00 0.00 H new ATOM 0 HA ARG A 8 49.868 50.395 33.831 1.00 0.00 H new ATOM 0 HB2 ARG A 8 49.586 51.855 32.209 1.00 0.00 H new ATOM 0 HB3 ARG A 8 48.647 50.548 31.515 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.547 51.590 32.518 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.522 52.940 33.067 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.313 53.346 30.721 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.390 51.966 30.157 1.00 0.00 H new ATOM 0 HE ARG A 8 45.603 53.745 31.567 1.00 0.00 H new ATOM 0 HH11 ARG A 8 47.776 53.722 28.753 1.00 0.00 H new ATOM 0 HH12 ARG A 8 46.676 54.637 27.717 1.00 0.00 H new ATOM 0 HH21 ARG A 8 44.076 54.803 30.103 1.00 0.00 H new ATOM 0 HH22 ARG A 8 44.600 55.243 28.474 1.00 0.00 H new ATOM 156 N ARG A 9 49.279 51.941 35.536 1.00 0.00 N ATOM 157 CA ARG A 9 48.979 52.779 36.672 1.00 0.00 C ATOM 158 C ARG A 9 48.133 53.989 36.297 1.00 0.00 C ATOM 159 O ARG A 9 48.421 54.669 35.309 1.00 0.00 O ATOM 160 CB ARG A 9 50.224 53.265 37.417 1.00 0.00 C ATOM 161 CG ARG A 9 50.591 52.093 38.335 1.00 0.00 C ATOM 162 CD ARG A 9 52.030 52.244 38.801 1.00 0.00 C ATOM 163 NE ARG A 9 52.452 51.388 39.919 1.00 0.00 N ATOM 164 CZ ARG A 9 52.689 51.771 41.172 1.00 0.00 C ATOM 165 NH1 ARG A 9 52.761 53.056 41.525 1.00 0.00 N ATOM 166 NH2 ARG A 9 52.677 50.774 42.066 1.00 0.00 N ATOM 0 H ARG A 9 50.241 52.026 35.207 1.00 0.00 H new ATOM 0 HA ARG A 9 48.410 52.131 37.339 1.00 0.00 H new ATOM 0 HB2 ARG A 9 51.035 53.500 36.728 1.00 0.00 H new ATOM 0 HB3 ARG A 9 50.019 54.170 37.989 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.920 52.066 39.194 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.467 51.149 37.804 1.00 0.00 H new ATOM 0 HD2 ARG A 9 52.686 52.045 37.953 1.00 0.00 H new ATOM 0 HD3 ARG A 9 52.188 53.283 39.089 1.00 0.00 H new ATOM 0 HE ARG A 9 52.576 50.397 39.713 1.00 0.00 H new ATOM 0 HH11 ARG A 9 52.633 53.785 40.824 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.944 53.309 42.496 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.496 49.818 41.761 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.849 50.971 43.052 1.00 0.00 H new ATOM 180 N ILE A 10 47.051 54.215 37.046 1.00 0.00 N ATOM 181 CA ILE A 10 46.049 55.243 36.883 1.00 0.00 C ATOM 182 C ILE A 10 45.901 56.181 38.063 1.00 0.00 C ATOM 183 O ILE A 10 46.237 55.835 39.190 1.00 0.00 O ATOM 184 CB ILE A 10 44.677 54.652 36.546 1.00 0.00 C ATOM 185 CG1 ILE A 10 44.026 53.710 37.551 1.00 0.00 C ATOM 186 CG2 ILE A 10 44.730 54.164 35.098 1.00 0.00 C ATOM 187 CD1 ILE A 10 42.519 53.591 37.404 1.00 0.00 C ATOM 0 H ILE A 10 46.846 53.624 37.851 1.00 0.00 H new ATOM 0 HA ILE A 10 46.422 55.837 36.048 1.00 0.00 H new ATOM 0 HB ILE A 10 43.945 55.454 36.644 1.00 0.00 H new ATOM 0 HG12 ILE A 10 44.470 52.720 37.445 1.00 0.00 H new ATOM 0 HG13 ILE A 10 44.256 54.056 38.559 1.00 0.00 H new ATOM 0 HG21 ILE A 10 43.766 53.735 34.823 1.00 0.00 H new ATOM 0 HG22 ILE A 10 44.955 55.003 34.439 1.00 0.00 H new ATOM 0 HG23 ILE A 10 45.506 53.405 34.998 1.00 0.00 H new ATOM 0 HD11 ILE A 10 42.133 52.902 38.156 1.00 0.00 H new ATOM 0 HD12 ILE A 10 42.062 54.571 37.541 1.00 0.00 H new ATOM 0 HD13 ILE A 10 42.279 53.214 36.410 1.00 0.00 H new ATOM 199 N ARG A 11 45.408 57.385 37.746 1.00 0.00 N ATOM 200 CA ARG A 11 45.020 58.321 38.781 1.00 0.00 C ATOM 201 C ARG A 11 43.642 57.963 39.308 1.00 0.00 C ATOM 202 O ARG A 11 42.691 57.822 38.532 1.00 0.00 O ATOM 203 CB ARG A 11 45.147 59.736 38.214 1.00 0.00 C ATOM 204 CG ARG A 11 46.607 60.110 37.988 1.00 0.00 C ATOM 205 CD ARG A 11 46.885 61.587 37.726 1.00 0.00 C ATOM 206 NE ARG A 11 46.279 61.962 36.445 1.00 0.00 N ATOM 207 CZ ARG A 11 46.850 61.885 35.239 1.00 0.00 C ATOM 208 NH1 ARG A 11 48.123 61.488 35.162 1.00 0.00 N ATOM 209 NH2 ARG A 11 46.191 62.307 34.157 1.00 0.00 N ATOM 0 H ARG A 11 45.274 57.720 36.792 1.00 0.00 H new ATOM 0 HA ARG A 11 45.676 58.270 39.650 1.00 0.00 H new ATOM 0 HB2 ARG A 11 44.602 59.804 37.273 1.00 0.00 H new ATOM 0 HB3 ARG A 11 44.688 60.448 38.900 1.00 0.00 H new ATOM 0 HG2 ARG A 11 47.180 59.802 38.863 1.00 0.00 H new ATOM 0 HG3 ARG A 11 46.982 59.534 37.142 1.00 0.00 H new ATOM 0 HD2 ARG A 11 46.474 62.197 38.531 1.00 0.00 H new ATOM 0 HD3 ARG A 11 47.959 61.771 37.703 1.00 0.00 H new ATOM 0 HE ARG A 11 45.324 62.318 36.477 1.00 0.00 H new ATOM 0 HH11 ARG A 11 48.636 61.252 36.012 1.00 0.00 H new ATOM 0 HH12 ARG A 11 48.582 61.421 34.254 1.00 0.00 H new ATOM 0 HH21 ARG A 11 45.250 62.689 34.250 1.00 0.00 H new ATOM 0 HH22 ARG A 11 46.629 62.247 33.238 1.00 0.00 H new ATOM 223 N ILE A 12 43.456 58.100 40.620 1.00 0.00 N ATOM 224 CA ILE A 12 42.164 58.040 41.283 1.00 0.00 C ATOM 225 C ILE A 12 42.060 59.281 42.140 1.00 0.00 C ATOM 226 O ILE A 12 42.196 59.246 43.367 1.00 0.00 O ATOM 227 CB ILE A 12 42.114 56.701 42.012 1.00 0.00 C ATOM 228 CG1 ILE A 12 43.263 56.280 42.929 1.00 0.00 C ATOM 229 CG2 ILE A 12 41.977 55.572 40.988 1.00 0.00 C ATOM 230 CD1 ILE A 12 43.037 55.194 43.977 1.00 0.00 C ATOM 0 H ILE A 12 44.228 58.261 41.267 1.00 0.00 H new ATOM 0 HA ILE A 12 41.291 58.057 40.630 1.00 0.00 H new ATOM 0 HB ILE A 12 41.268 56.866 42.679 1.00 0.00 H new ATOM 0 HG12 ILE A 12 44.084 55.951 42.292 1.00 0.00 H new ATOM 0 HG13 ILE A 12 43.604 57.172 43.454 1.00 0.00 H new ATOM 0 HG21 ILE A 12 41.941 54.614 41.506 1.00 0.00 H new ATOM 0 HG22 ILE A 12 41.060 55.710 40.415 1.00 0.00 H new ATOM 0 HG23 ILE A 12 42.832 55.588 40.313 1.00 0.00 H new ATOM 0 HD11 ILE A 12 43.960 55.027 44.533 1.00 0.00 H new ATOM 0 HD12 ILE A 12 42.251 55.509 44.664 1.00 0.00 H new ATOM 0 HD13 ILE A 12 42.739 54.269 43.484 1.00 0.00 H new