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+ -172:sc= 0.194 (180deg=0.166) 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 45.621 60.577 44.173 1.00 0.00 N ATOM 2 CA ARG A 1 46.214 59.276 44.413 1.00 0.00 C ATOM 3 C ARG A 1 46.305 58.416 43.155 1.00 0.00 C ATOM 4 O ARG A 1 46.019 58.930 42.086 1.00 0.00 O ATOM 5 CB ARG A 1 45.366 58.591 45.471 1.00 0.00 C ATOM 6 CG ARG A 1 45.483 59.109 46.907 1.00 0.00 C ATOM 7 CD ARG A 1 44.444 58.520 47.860 1.00 0.00 C ATOM 8 NE ARG A 1 44.164 59.289 49.068 1.00 0.00 N ATOM 9 CZ ARG A 1 43.148 60.135 49.290 1.00 0.00 C ATOM 10 NH1 ARG A 1 42.319 60.572 48.334 1.00 0.00 N ATOM 11 NH2 ARG A 1 42.921 60.621 50.525 1.00 0.00 N ATOM 0 H1 ARG A 1 45.710 61.162 45.028 1.00 0.00 H new ATOM 0 H2 ARG A 1 46.112 61.042 43.383 1.00 0.00 H new ATOM 0 H3 ARG A 1 44.615 60.462 43.935 1.00 0.00 H new ATOM 0 HA ARG A 1 47.244 59.409 44.746 1.00 0.00 H new ATOM 0 HB2 ARG A 1 44.322 58.668 45.168 1.00 0.00 H new ATOM 0 HB3 ARG A 1 45.620 57.531 45.473 1.00 0.00 H new ATOM 0 HG2 ARG A 1 46.480 58.882 47.285 1.00 0.00 H new ATOM 0 HG3 ARG A 1 45.384 60.194 46.901 1.00 0.00 H new ATOM 0 HD2 ARG A 1 43.511 58.393 47.312 1.00 0.00 H new ATOM 0 HD3 ARG A 1 44.777 57.526 48.157 1.00 0.00 H new ATOM 0 HE ARG A 1 44.822 59.168 49.838 1.00 0.00 H new ATOM 0 HH11 ARG A 1 42.442 60.261 47.371 1.00 0.00 H new ATOM 0 HH12 ARG A 1 41.564 61.216 48.569 1.00 0.00 H new ATOM 0 HH21 ARG A 1 43.524 60.346 51.300 1.00 0.00 H new ATOM 0 HH22 ARG A 1 42.146 61.264 50.685 1.00 0.00 H new ATOM 25 N VAL A 2 46.827 57.189 43.215 1.00 0.00 N ATOM 26 CA VAL A 2 47.117 56.359 42.057 1.00 0.00 C ATOM 27 C VAL A 2 46.865 54.882 42.321 1.00 0.00 C ATOM 28 O VAL A 2 47.301 54.356 43.355 1.00 0.00 O ATOM 29 CB VAL A 2 48.572 56.472 41.615 1.00 0.00 C ATOM 30 CG1 VAL A 2 48.865 55.869 40.247 1.00 0.00 C ATOM 31 CG2 VAL A 2 49.023 57.935 41.562 1.00 0.00 C ATOM 0 H VAL A 2 47.064 56.738 44.099 1.00 0.00 H new ATOM 0 HA VAL A 2 46.446 56.730 41.282 1.00 0.00 H new ATOM 0 HB VAL A 2 49.119 55.904 42.367 1.00 0.00 H new ATOM 0 HG11 VAL A 2 49.922 55.994 40.013 1.00 0.00 H new ATOM 0 HG12 VAL A 2 48.619 54.807 40.257 1.00 0.00 H new ATOM 0 HG13 VAL A 2 48.264 56.374 39.491 1.00 0.00 H new ATOM 0 HG21 VAL A 2 50.064 57.983 41.244 1.00 0.00 H new ATOM 0 HG22 VAL A 2 48.401 58.482 40.853 1.00 0.00 H new ATOM 0 HG23 VAL A 2 48.925 58.382 42.551 1.00 0.00 H new ATOM 41 N ARG A 3 46.306 54.169 41.342 1.00 0.00 N ATOM 42 CA ARG A 3 46.045 52.742 41.425 1.00 0.00 C ATOM 43 C ARG A 3 46.271 51.994 40.121 1.00 0.00 C ATOM 44 O ARG A 3 46.370 52.606 39.059 1.00 0.00 O ATOM 45 CB ARG A 3 44.671 52.509 42.033 1.00 0.00 C ATOM 46 CG ARG A 3 43.486 53.015 41.222 1.00 0.00 C ATOM 47 CD ARG A 3 42.127 52.716 41.837 1.00 0.00 C ATOM 48 NE ARG A 3 41.587 51.361 41.884 1.00 0.00 N ATOM 49 CZ ARG A 3 40.330 51.017 42.215 1.00 0.00 C ATOM 50 NH1 ARG A 3 39.490 51.954 42.680 1.00 0.00 N ATOM 51 NH2 ARG A 3 39.885 49.762 42.079 1.00 0.00 N ATOM 0 H ARG A 3 46.019 54.581 40.454 1.00 0.00 H new ATOM 0 HA ARG A 3 46.789 52.306 42.091 1.00 0.00 H new ATOM 0 HB2 ARG A 3 44.544 51.439 42.195 1.00 0.00 H new ATOM 0 HB3 ARG A 3 44.644 52.985 43.013 1.00 0.00 H new ATOM 0 HG2 ARG A 3 43.583 54.093 41.094 1.00 0.00 H new ATOM 0 HG3 ARG A 3 43.526 52.571 40.227 1.00 0.00 H new ATOM 0 HD2 ARG A 3 42.159 53.079 42.864 1.00 0.00 H new ATOM 0 HD3 ARG A 3 41.398 53.328 41.305 1.00 0.00 H new ATOM 0 HE ARG A 3 42.224 50.602 41.643 1.00 0.00 H new ATOM 0 HH11 ARG A 3 39.807 52.918 42.780 1.00 0.00 H new ATOM 0 HH12 ARG A 3 38.535 51.702 42.933 1.00 0.00 H new ATOM 0 HH21 ARG A 3 40.505 49.038 41.716 1.00 0.00 H new ATOM 0 HH22 ARG A 3 38.926 49.530 42.338 1.00 0.00 H new ATOM 65 N THR A 4 46.495 50.679 40.169 1.00 0.00 N ATOM 66 CA THR A 4 46.672 49.856 38.987 1.00 0.00 C ATOM 67 C THR A 4 45.321 49.541 38.370 1.00 0.00 C ATOM 68 O THR A 4 44.388 49.411 39.162 1.00 0.00 O ATOM 69 CB THR A 4 47.419 48.560 39.284 1.00 0.00 C ATOM 70 OG1 THR A 4 48.800 48.841 39.286 1.00 0.00 O ATOM 71 CG2 THR A 4 47.293 47.523 38.169 1.00 0.00 C ATOM 0 H THR A 4 46.558 50.157 41.043 1.00 0.00 H new ATOM 0 HA THR A 4 47.280 50.427 38.285 1.00 0.00 H new ATOM 0 HB THR A 4 47.006 48.184 40.220 1.00 0.00 H new ATOM 0 HG1 THR A 4 49.301 48.020 39.477 1.00 0.00 H new ATOM 0 HG21 THR A 4 47.847 46.625 38.443 1.00 0.00 H new ATOM 0 HG22 THR A 4 46.243 47.271 38.023 1.00 0.00 H new ATOM 0 HG23 THR A 4 47.699 47.932 37.244 1.00 0.00 H new ATOM 79 N ARG A 5 45.182 49.410 37.051 1.00 0.00 N ATOM 80 CA ARG A 5 44.026 48.923 36.318 1.00 0.00 C ATOM 81 C ARG A 5 44.468 48.437 34.946 1.00 0.00 C ATOM 82 O ARG A 5 45.274 49.123 34.314 1.00 0.00 O ATOM 83 CB ARG A 5 43.130 50.131 36.082 1.00 0.00 C ATOM 84 CG ARG A 5 41.798 49.872 35.379 1.00 0.00 C ATOM 85 CD ARG A 5 40.738 50.955 35.523 1.00 0.00 C ATOM 86 NE ARG A 5 39.642 50.667 34.595 1.00 0.00 N ATOM 87 CZ ARG A 5 38.825 51.531 33.967 1.00 0.00 C ATOM 88 NH1 ARG A 5 38.944 52.851 34.145 1.00 0.00 N ATOM 89 NH2 ARG A 5 37.899 51.151 33.083 1.00 0.00 N ATOM 0 H ARG A 5 45.942 49.665 36.420 1.00 0.00 H new ATOM 0 HA ARG A 5 43.532 48.120 36.866 1.00 0.00 H new ATOM 0 HB2 ARG A 5 42.921 50.593 37.047 1.00 0.00 H new ATOM 0 HB3 ARG A 5 43.689 50.859 35.494 1.00 0.00 H new ATOM 0 HG2 ARG A 5 41.995 49.725 34.317 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.386 48.937 35.760 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.367 50.987 36.547 1.00 0.00 H new ATOM 0 HD3 ARG A 5 41.167 51.934 35.309 1.00 0.00 H new ATOM 0 HE ARG A 5 39.476 49.680 34.399 1.00 0.00 H new ATOM 0 HH11 ARG A 5 39.664 53.219 34.766 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.314 53.490 33.659 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.786 50.163 32.856 1.00 0.00 H new ATOM 0 HH22 ARG A 5 37.305 51.849 32.635 1.00 0.00 H new ATOM 103 N LYS A 6 43.969 47.317 34.416 1.00 0.00 N ATOM 104 CA LYS A 6 44.271 46.766 33.113 1.00 0.00 C ATOM 105 C LYS A 6 45.763 46.607 32.880 1.00 0.00 C ATOM 106 O LYS A 6 46.197 46.669 31.736 1.00 0.00 O ATOM 107 CB LYS A 6 43.509 47.578 32.069 1.00 0.00 C ATOM 108 CG LYS A 6 42.017 47.219 32.109 1.00 0.00 C ATOM 109 CD LYS A 6 41.435 47.441 30.715 1.00 0.00 C ATOM 110 CE LYS A 6 39.915 47.356 30.850 1.00 0.00 C ATOM 111 NZ LYS A 6 39.333 47.840 29.593 1.00 0.00 N ATOM 0 H LYS A 6 43.300 46.741 34.928 1.00 0.00 H new ATOM 0 HA LYS A 6 43.921 45.737 33.032 1.00 0.00 H new ATOM 0 HB2 LYS A 6 43.640 48.643 32.259 1.00 0.00 H new ATOM 0 HB3 LYS A 6 43.913 47.379 31.076 1.00 0.00 H new ATOM 0 HG2 LYS A 6 41.884 46.182 32.416 1.00 0.00 H new ATOM 0 HG3 LYS A 6 41.497 47.837 32.841 1.00 0.00 H new ATOM 0 HD2 LYS A 6 41.734 48.413 30.322 1.00 0.00 H new ATOM 0 HD3 LYS A 6 41.804 46.688 30.018 1.00 0.00 H new ATOM 0 HE2 LYS A 6 39.604 46.330 31.046 1.00 0.00 H new ATOM 0 HE3 LYS A 6 39.570 47.960 31.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 38.296 47.795 29.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 39.629 48.824 29.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 39.662 47.244 28.806 1.00 0.00 H new ATOM 125 N GLY A 7 46.527 46.527 33.971 1.00 0.00 N ATOM 126 CA GLY A 7 47.941 46.233 33.956 1.00 0.00 C ATOM 127 C GLY A 7 48.849 47.454 33.837 1.00 0.00 C ATOM 128 O GLY A 7 50.048 47.301 33.598 1.00 0.00 O ATOM 0 H GLY A 7 46.158 46.671 34.911 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.196 45.696 34.870 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.149 45.561 33.123 1.00 0.00 H new ATOM 132 N ARG A 8 48.322 48.663 33.999 1.00 0.00 N ATOM 133 CA ARG A 8 49.123 49.858 34.121 1.00 0.00 C ATOM 134 C ARG A 8 48.755 50.722 35.321 1.00 0.00 C ATOM 135 O ARG A 8 47.623 50.608 35.797 1.00 0.00 O ATOM 136 CB ARG A 8 49.127 50.552 32.757 1.00 0.00 C ATOM 137 CG ARG A 8 48.011 51.567 32.537 1.00 0.00 C ATOM 138 CD ARG A 8 48.014 52.206 31.154 1.00 0.00 C ATOM 139 NE ARG A 8 46.745 52.818 30.764 1.00 0.00 N ATOM 140 CZ ARG A 8 46.496 53.236 29.509 1.00 0.00 C ATOM 141 NH1 ARG A 8 47.547 53.399 28.690 1.00 0.00 N ATOM 142 NH2 ARG A 8 45.273 53.643 29.187 1.00 0.00 N ATOM 0 H ARG A 8 47.318 48.834 34.049 1.00 0.00 H new ATOM 0 HA ARG A 8 50.155 49.607 34.366 1.00 0.00 H new ATOM 0 HB2 ARG A 8 50.085 51.056 32.628 1.00 0.00 H new ATOM 0 HB3 ARG A 8 49.061 49.790 31.980 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.051 51.076 32.696 1.00 0.00 H new ATOM 0 HG3 ARG A 8 48.096 52.352 33.288 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.794 52.966 31.121 1.00 0.00 H new ATOM 0 HD3 ARG A 8 48.278 51.447 30.418 1.00 0.00 H new ATOM 0 HE ARG A 8 46.019 52.933 31.471 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.491 53.207 29.027 1.00 0.00 H new ATOM 0 HH12 ARG A 8 47.402 53.714 27.731 1.00 0.00 H new ATOM 0 HH21 ARG A 8 44.532 53.637 29.888 1.00 0.00 H new ATOM 0 HH22 ARG A 8 45.075 53.962 28.239 1.00 0.00 H new ATOM 156 N ARG A 9 49.549 51.628 35.882 1.00 0.00 N ATOM 157 CA ARG A 9 49.019 52.547 36.872 1.00 0.00 C ATOM 158 C ARG A 9 48.347 53.841 36.449 1.00 0.00 C ATOM 159 O ARG A 9 48.837 54.514 35.541 1.00 0.00 O ATOM 160 CB ARG A 9 50.105 53.030 37.831 1.00 0.00 C ATOM 161 CG ARG A 9 50.498 52.000 38.893 1.00 0.00 C ATOM 162 CD ARG A 9 51.183 52.595 40.118 1.00 0.00 C ATOM 163 NE ARG A 9 50.893 51.704 41.238 1.00 0.00 N ATOM 164 CZ ARG A 9 51.728 50.877 41.868 1.00 0.00 C ATOM 165 NH1 ARG A 9 53.004 50.745 41.465 1.00 0.00 N ATOM 166 NH2 ARG A 9 51.322 50.084 42.875 1.00 0.00 N ATOM 0 H ARG A 9 50.541 51.742 35.672 1.00 0.00 H new ATOM 0 HA ARG A 9 48.246 51.894 37.278 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.990 53.300 37.255 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.760 53.936 38.328 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.603 51.467 39.214 1.00 0.00 H new ATOM 0 HG3 ARG A 9 51.163 51.264 38.441 1.00 0.00 H new ATOM 0 HD2 ARG A 9 52.258 52.677 39.958 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.813 53.600 40.318 1.00 0.00 H new ATOM 0 HE ARG A 9 49.932 51.716 41.581 1.00 0.00 H new ATOM 0 HH11 ARG A 9 53.345 51.282 40.667 1.00 0.00 H new ATOM 0 HH12 ARG A 9 53.631 50.108 41.957 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.348 50.103 43.179 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.988 49.463 43.335 1.00 0.00 H new ATOM 180 N ILE A 10 47.098 54.015 36.912 1.00 0.00 N ATOM 181 CA ILE A 10 46.274 55.155 36.557 1.00 0.00 C ATOM 182 C ILE A 10 46.018 56.124 37.691 1.00 0.00 C ATOM 183 O ILE A 10 46.060 55.746 38.860 1.00 0.00 O ATOM 184 CB ILE A 10 44.951 54.827 35.877 1.00 0.00 C ATOM 185 CG1 ILE A 10 43.935 53.824 36.424 1.00 0.00 C ATOM 186 CG2 ILE A 10 45.316 54.213 34.527 1.00 0.00 C ATOM 187 CD1 ILE A 10 43.204 54.202 37.708 1.00 0.00 C ATOM 0 H ILE A 10 46.640 53.359 37.545 1.00 0.00 H new ATOM 0 HA ILE A 10 46.909 55.643 35.817 1.00 0.00 H new ATOM 0 HB ILE A 10 44.446 55.788 35.968 1.00 0.00 H new ATOM 0 HG12 ILE A 10 43.188 53.644 35.651 1.00 0.00 H new ATOM 0 HG13 ILE A 10 44.451 52.879 36.595 1.00 0.00 H new ATOM 0 HG21 ILE A 10 44.405 53.954 33.987 1.00 0.00 H new ATOM 0 HG22 ILE A 10 45.892 54.932 33.944 1.00 0.00 H new ATOM 0 HG23 ILE A 10 45.912 53.314 34.685 1.00 0.00 H new ATOM 0 HD11 ILE A 10 42.515 53.403 37.983 1.00 0.00 H new ATOM 0 HD12 ILE A 10 43.928 54.348 38.509 1.00 0.00 H new ATOM 0 HD13 ILE A 10 42.646 55.125 37.551 1.00 0.00 H new ATOM 199 N ARG A 11 45.848 57.428 37.415 1.00 0.00 N ATOM 200 CA ARG A 11 45.597 58.515 38.338 1.00 0.00 C ATOM 201 C ARG A 11 44.208 58.311 38.937 1.00 0.00 C ATOM 202 O ARG A 11 43.252 58.020 38.232 1.00 0.00 O ATOM 203 CB ARG A 11 45.656 59.940 37.811 1.00 0.00 C ATOM 204 CG ARG A 11 47.043 60.266 37.254 1.00 0.00 C ATOM 205 CD ARG A 11 47.296 61.685 36.749 1.00 0.00 C ATOM 206 NE ARG A 11 46.520 62.066 35.573 1.00 0.00 N ATOM 207 CZ ARG A 11 47.043 62.084 34.339 1.00 0.00 C ATOM 208 NH1 ARG A 11 48.263 61.598 34.069 1.00 0.00 N ATOM 209 NH2 ARG A 11 46.270 62.346 33.276 1.00 0.00 N ATOM 0 H ARG A 11 45.889 57.763 36.452 1.00 0.00 H new ATOM 0 HA ARG A 11 46.427 58.452 39.042 1.00 0.00 H new ATOM 0 HB2 ARG A 11 44.907 60.073 37.030 1.00 0.00 H new ATOM 0 HB3 ARG A 11 45.409 60.637 38.612 1.00 0.00 H new ATOM 0 HG2 ARG A 11 47.775 60.053 38.033 1.00 0.00 H new ATOM 0 HG3 ARG A 11 47.243 59.578 36.432 1.00 0.00 H new ATOM 0 HD2 ARG A 11 47.076 62.386 37.554 1.00 0.00 H new ATOM 0 HD3 ARG A 11 48.356 61.789 36.516 1.00 0.00 H new ATOM 0 HE ARG A 11 45.542 62.329 35.695 1.00 0.00 H new ATOM 0 HH11 ARG A 11 48.829 61.196 34.816 1.00 0.00 H new ATOM 0 HH12 ARG A 11 48.625 61.630 33.116 1.00 0.00 H new ATOM 0 HH21 ARG A 11 45.275 62.534 33.403 1.00 0.00 H new ATOM 0 HH22 ARG A 11 46.676 62.358 32.340 1.00 0.00 H new ATOM 223 N ILE A 12 44.037 58.595 40.230 1.00 0.00 N ATOM 224 CA ILE A 12 42.718 58.728 40.812 1.00 0.00 C ATOM 225 C ILE A 12 42.710 59.957 41.708 1.00 0.00 C ATOM 226 O ILE A 12 42.781 59.939 42.935 1.00 0.00 O ATOM 227 CB ILE A 12 42.404 57.452 41.606 1.00 0.00 C ATOM 228 CG1 ILE A 12 43.477 56.980 42.578 1.00 0.00 C ATOM 229 CG2 ILE A 12 42.059 56.325 40.636 1.00 0.00 C ATOM 230 CD1 ILE A 12 42.960 55.954 43.596 1.00 0.00 C ATOM 0 H ILE A 12 44.804 58.736 40.888 1.00 0.00 H new ATOM 0 HA ILE A 12 41.954 58.853 40.045 1.00 0.00 H new ATOM 0 HB ILE A 12 41.560 57.720 42.241 1.00 0.00 H new ATOM 0 HG12 ILE A 12 44.301 56.541 42.015 1.00 0.00 H new ATOM 0 HG13 ILE A 12 43.879 57.841 43.112 1.00 0.00 H new ATOM 0 HG21 ILE A 12 41.836 55.418 41.197 1.00 0.00 H new ATOM 0 HG22 ILE A 12 41.189 56.609 40.043 1.00 0.00 H new ATOM 0 HG23 ILE A 12 42.905 56.143 39.974 1.00 0.00 H new ATOM 0 HD11 ILE A 12 43.773 55.658 44.259 1.00 0.00 H new ATOM 0 HD12 ILE A 12 42.156 56.397 44.183 1.00 0.00 H new ATOM 0 HD13 ILE A 12 42.584 55.077 43.070 1.00 0.00 H new