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+ -170:sc= 1.21 (180deg=1) USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00629 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 115.627 52.762 -30.370 1.00 0.00 N ATOM 2 CA ARG A 1 115.666 52.627 -28.886 1.00 0.00 C ATOM 3 C ARG A 1 116.914 53.329 -28.348 1.00 0.00 C ATOM 4 O ARG A 1 118.029 52.894 -28.569 1.00 0.00 O ATOM 5 CB ARG A 1 115.712 51.148 -28.501 1.00 0.00 C ATOM 6 CG ARG A 1 114.284 50.611 -28.386 1.00 0.00 C ATOM 7 CD ARG A 1 114.318 49.171 -27.867 1.00 0.00 C ATOM 8 NE ARG A 1 114.123 49.168 -26.390 1.00 0.00 N ATOM 9 CZ ARG A 1 115.157 49.202 -25.596 1.00 0.00 C ATOM 10 NH1 ARG A 1 116.362 49.213 -26.096 1.00 0.00 N ATOM 11 NH2 ARG A 1 114.989 49.227 -24.301 1.00 0.00 N ATOM 0 H1 ARG A 1 114.704 52.438 -30.724 1.00 0.00 H new ATOM 0 H2 ARG A 1 115.768 53.759 -30.632 1.00 0.00 H new ATOM 0 H3 ARG A 1 116.382 52.183 -30.791 1.00 0.00 H new ATOM 0 HA ARG A 1 114.773 53.082 -28.459 1.00 0.00 H new ATOM 0 HB2 ARG A 1 116.266 50.582 -29.250 1.00 0.00 H new ATOM 0 HB3 ARG A 1 116.237 51.023 -27.554 1.00 0.00 H new ATOM 0 HG2 ARG A 1 113.702 51.238 -27.711 1.00 0.00 H new ATOM 0 HG3 ARG A 1 113.792 50.647 -29.358 1.00 0.00 H new ATOM 0 HD2 ARG A 1 113.538 48.582 -28.348 1.00 0.00 H new ATOM 0 HD3 ARG A 1 115.271 48.705 -28.119 1.00 0.00 H new ATOM 0 HE ARG A 1 113.181 49.139 -26.000 1.00 0.00 H new ATOM 0 HH11 ARG A 1 116.495 49.195 -27.107 1.00 0.00 H new ATOM 0 HH12 ARG A 1 117.171 49.240 -25.476 1.00 0.00 H new ATOM 0 HH21 ARG A 1 114.048 49.220 -23.909 1.00 0.00 H new ATOM 0 HH22 ARG A 1 115.799 49.254 -23.682 1.00 0.00 H new ATOM 25 N VAL A 2 116.739 54.407 -27.636 1.00 0.00 N ATOM 26 CA VAL A 2 117.917 55.136 -27.094 1.00 0.00 C ATOM 27 C VAL A 2 118.102 54.781 -25.617 1.00 0.00 C ATOM 28 O VAL A 2 117.176 54.829 -24.834 1.00 0.00 O ATOM 29 CB VAL A 2 117.700 56.645 -27.231 1.00 0.00 C ATOM 30 CG1 VAL A 2 116.209 56.939 -27.406 1.00 0.00 C ATOM 31 CG2 VAL A 2 118.211 57.345 -25.970 1.00 0.00 C ATOM 0 H VAL A 2 115.832 54.814 -27.407 1.00 0.00 H new ATOM 0 HA VAL A 2 118.807 54.847 -27.654 1.00 0.00 H new ATOM 0 HB VAL A 2 118.244 57.011 -28.102 1.00 0.00 H new ATOM 0 HG11 VAL A 2 116.059 58.014 -27.503 1.00 0.00 H new ATOM 0 HG12 VAL A 2 115.842 56.439 -28.303 1.00 0.00 H new ATOM 0 HG13 VAL A 2 115.662 56.573 -26.537 1.00 0.00 H new ATOM 0 HG21 VAL A 2 118.058 58.420 -26.063 1.00 0.00 H new ATOM 0 HG22 VAL A 2 117.665 56.975 -25.102 1.00 0.00 H new ATOM 0 HG23 VAL A 2 119.274 57.139 -25.845 1.00 0.00 H new ATOM 41 N ARG A 3 119.296 54.426 -25.231 1.00 0.00 N ATOM 42 CA ARG A 3 119.539 54.065 -23.807 1.00 0.00 C ATOM 43 C ARG A 3 120.939 54.528 -23.403 1.00 0.00 C ATOM 44 O ARG A 3 121.736 54.923 -24.230 1.00 0.00 O ATOM 45 CB ARG A 3 119.430 52.547 -23.633 1.00 0.00 C ATOM 46 CG ARG A 3 118.791 51.928 -24.879 1.00 0.00 C ATOM 47 CD ARG A 3 118.969 50.409 -24.836 1.00 0.00 C ATOM 48 NE ARG A 3 117.934 49.811 -23.944 1.00 0.00 N ATOM 49 CZ ARG A 3 118.133 48.637 -23.410 1.00 0.00 C ATOM 50 NH1 ARG A 3 119.249 48.000 -23.633 1.00 0.00 N ATOM 51 NH2 ARG A 3 117.216 48.102 -22.650 1.00 0.00 N ATOM 0 H ARG A 3 120.113 54.370 -25.839 1.00 0.00 H new ATOM 0 HA ARG A 3 118.795 54.551 -23.176 1.00 0.00 H new ATOM 0 HB2 ARG A 3 120.419 52.118 -23.469 1.00 0.00 H new ATOM 0 HB3 ARG A 3 118.831 52.315 -22.752 1.00 0.00 H new ATOM 0 HG2 ARG A 3 117.732 52.181 -24.922 1.00 0.00 H new ATOM 0 HG3 ARG A 3 119.253 52.335 -25.779 1.00 0.00 H new ATOM 0 HD2 ARG A 3 118.883 49.994 -25.840 1.00 0.00 H new ATOM 0 HD3 ARG A 3 119.966 50.159 -24.472 1.00 0.00 H new ATOM 0 HE ARG A 3 117.071 50.319 -23.751 1.00 0.00 H new ATOM 0 HH11 ARG A 3 119.966 48.419 -24.225 1.00 0.00 H new ATOM 0 HH12 ARG A 3 119.405 47.082 -23.216 1.00 0.00 H new ATOM 0 HH21 ARG A 3 116.344 48.602 -22.474 1.00 0.00 H new ATOM 0 HH22 ARG A 3 117.371 47.184 -22.232 1.00 0.00 H new ATOM 65 N THR A 4 121.245 54.484 -22.136 1.00 0.00 N ATOM 66 CA THR A 4 122.597 54.917 -21.683 1.00 0.00 C ATOM 67 C THR A 4 123.173 53.880 -20.718 1.00 0.00 C ATOM 68 O THR A 4 122.513 53.436 -19.800 1.00 0.00 O ATOM 69 CB THR A 4 122.487 56.267 -20.973 1.00 0.00 C ATOM 70 OG1 THR A 4 122.242 57.286 -21.932 1.00 0.00 O ATOM 71 CG2 THR A 4 123.791 56.564 -20.231 1.00 0.00 C ATOM 0 H THR A 4 120.619 54.168 -21.396 1.00 0.00 H new ATOM 0 HA THR A 4 123.255 55.011 -22.547 1.00 0.00 H new ATOM 0 HB THR A 4 121.665 56.236 -20.258 1.00 0.00 H new ATOM 0 HG1 THR A 4 122.170 58.152 -21.478 1.00 0.00 H new ATOM 0 HG21 THR A 4 123.711 57.526 -19.726 1.00 0.00 H new ATOM 0 HG22 THR A 4 123.977 55.782 -19.495 1.00 0.00 H new ATOM 0 HG23 THR A 4 124.616 56.596 -20.943 1.00 0.00 H new ATOM 79 N ARG A 5 124.403 53.492 -20.917 1.00 0.00 N ATOM 80 CA ARG A 5 125.028 52.491 -20.007 1.00 0.00 C ATOM 81 C ARG A 5 126.428 52.968 -19.611 1.00 0.00 C ATOM 82 O ARG A 5 127.195 53.423 -20.436 1.00 0.00 O ATOM 83 CB ARG A 5 125.133 51.143 -20.725 1.00 0.00 C ATOM 84 CG ARG A 5 126.270 51.195 -21.747 1.00 0.00 C ATOM 85 CD ARG A 5 126.044 50.123 -22.814 1.00 0.00 C ATOM 86 NE ARG A 5 126.513 48.805 -22.301 1.00 0.00 N ATOM 87 CZ ARG A 5 127.672 48.336 -22.675 1.00 0.00 C ATOM 88 NH1 ARG A 5 128.443 49.044 -23.454 1.00 0.00 N ATOM 89 NH2 ARG A 5 128.061 47.159 -22.266 1.00 0.00 N ATOM 0 H ARG A 5 125.003 53.826 -21.672 1.00 0.00 H new ATOM 0 HA ARG A 5 124.414 52.379 -19.113 1.00 0.00 H new ATOM 0 HB2 ARG A 5 125.316 50.348 -20.002 1.00 0.00 H new ATOM 0 HB3 ARG A 5 124.192 50.911 -21.224 1.00 0.00 H new ATOM 0 HG2 ARG A 5 126.313 52.181 -22.210 1.00 0.00 H new ATOM 0 HG3 ARG A 5 127.227 51.034 -21.251 1.00 0.00 H new ATOM 0 HD2 ARG A 5 124.986 50.069 -23.072 1.00 0.00 H new ATOM 0 HD3 ARG A 5 126.582 50.383 -23.726 1.00 0.00 H new ATOM 0 HE ARG A 5 125.929 48.270 -21.658 1.00 0.00 H new ATOM 0 HH11 ARG A 5 128.140 49.965 -23.771 1.00 0.00 H new ATOM 0 HH12 ARG A 5 129.349 48.677 -23.746 1.00 0.00 H new ATOM 0 HH21 ARG A 5 127.459 46.607 -21.655 1.00 0.00 H new ATOM 0 HH22 ARG A 5 128.967 46.791 -22.558 1.00 0.00 H new ATOM 103 N LYS A 6 126.765 52.866 -18.355 1.00 0.00 N ATOM 104 CA LYS A 6 128.117 53.305 -17.908 1.00 0.00 C ATOM 105 C LYS A 6 128.359 54.751 -18.348 1.00 0.00 C ATOM 106 O LYS A 6 129.478 55.155 -18.595 1.00 0.00 O ATOM 107 CB LYS A 6 129.179 52.396 -18.530 1.00 0.00 C ATOM 108 CG LYS A 6 129.094 51.003 -17.904 1.00 0.00 C ATOM 109 CD LYS A 6 127.664 50.472 -18.031 1.00 0.00 C ATOM 110 CE LYS A 6 127.655 48.961 -17.785 1.00 0.00 C ATOM 111 NZ LYS A 6 127.473 48.696 -16.330 1.00 0.00 N ATOM 0 H LYS A 6 126.163 52.498 -17.619 1.00 0.00 H new ATOM 0 HA LYS A 6 128.177 53.244 -16.821 1.00 0.00 H new ATOM 0 HB2 LYS A 6 129.030 52.331 -19.608 1.00 0.00 H new ATOM 0 HB3 LYS A 6 130.171 52.817 -18.370 1.00 0.00 H new ATOM 0 HG2 LYS A 6 129.790 50.327 -18.401 1.00 0.00 H new ATOM 0 HG3 LYS A 6 129.385 51.046 -16.855 1.00 0.00 H new ATOM 0 HD2 LYS A 6 127.014 50.972 -17.312 1.00 0.00 H new ATOM 0 HD3 LYS A 6 127.270 50.692 -19.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 126.851 48.494 -18.354 1.00 0.00 H new ATOM 0 HE3 LYS A 6 128.589 48.520 -18.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 127.467 47.670 -16.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 128.255 49.129 -15.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 126.570 49.104 -16.013 1.00 0.00 H new ATOM 125 N GLY A 7 127.319 55.532 -18.452 1.00 0.00 N ATOM 126 CA GLY A 7 127.491 56.950 -18.877 1.00 0.00 C ATOM 127 C GLY A 7 127.620 57.010 -20.400 1.00 0.00 C ATOM 128 O GLY A 7 127.763 58.069 -20.981 1.00 0.00 O ATOM 0 H GLY A 7 126.358 55.250 -18.261 1.00 0.00 H new ATOM 0 HA2 GLY A 7 126.639 57.546 -18.549 1.00 0.00 H new ATOM 0 HA3 GLY A 7 128.378 57.377 -18.408 1.00 0.00 H new ATOM 132 N ARG A 8 127.570 55.882 -21.053 1.00 0.00 N ATOM 133 CA ARG A 8 127.681 55.872 -22.538 1.00 0.00 C ATOM 134 C ARG A 8 126.284 55.771 -23.150 1.00 0.00 C ATOM 135 O ARG A 8 125.539 54.852 -22.873 1.00 0.00 O ATOM 136 CB ARG A 8 128.524 54.674 -22.977 1.00 0.00 C ATOM 137 CG ARG A 8 129.760 55.169 -23.731 1.00 0.00 C ATOM 138 CD ARG A 8 129.380 55.489 -25.178 1.00 0.00 C ATOM 139 NE ARG A 8 129.428 54.240 -25.990 1.00 0.00 N ATOM 140 CZ ARG A 8 129.726 54.298 -27.260 1.00 0.00 C ATOM 141 NH1 ARG A 8 129.979 55.450 -27.819 1.00 0.00 N ATOM 142 NH2 ARG A 8 129.771 53.204 -27.970 1.00 0.00 N ATOM 0 H ARG A 8 127.457 54.965 -20.621 1.00 0.00 H new ATOM 0 HA ARG A 8 128.158 56.792 -22.876 1.00 0.00 H new ATOM 0 HB2 ARG A 8 128.825 54.089 -22.108 1.00 0.00 H new ATOM 0 HB3 ARG A 8 127.935 54.016 -23.615 1.00 0.00 H new ATOM 0 HG2 ARG A 8 130.164 56.057 -23.245 1.00 0.00 H new ATOM 0 HG3 ARG A 8 130.541 54.409 -23.708 1.00 0.00 H new ATOM 0 HD2 ARG A 8 128.381 55.922 -25.216 1.00 0.00 H new ATOM 0 HD3 ARG A 8 130.065 56.230 -25.590 1.00 0.00 H new ATOM 0 HE ARG A 8 129.228 53.340 -25.554 1.00 0.00 H new ATOM 0 HH11 ARG A 8 129.944 56.305 -27.264 1.00 0.00 H new ATOM 0 HH12 ARG A 8 130.212 55.495 -28.811 1.00 0.00 H new ATOM 0 HH21 ARG A 8 129.573 52.304 -27.533 1.00 0.00 H new ATOM 0 HH22 ARG A 8 130.004 53.249 -28.962 1.00 0.00 H new ATOM 156 N ARG A 9 125.918 56.713 -23.975 1.00 0.00 N ATOM 157 CA ARG A 9 124.562 56.671 -24.594 1.00 0.00 C ATOM 158 C ARG A 9 124.451 55.465 -25.528 1.00 0.00 C ATOM 159 O ARG A 9 124.797 55.533 -26.692 1.00 0.00 O ATOM 160 CB ARG A 9 124.324 57.953 -25.395 1.00 0.00 C ATOM 161 CG ARG A 9 122.919 57.922 -26.003 1.00 0.00 C ATOM 162 CD ARG A 9 122.678 59.210 -26.795 1.00 0.00 C ATOM 163 NE ARG A 9 123.954 59.652 -27.424 1.00 0.00 N ATOM 164 CZ ARG A 9 124.486 58.948 -28.385 1.00 0.00 C ATOM 165 NH1 ARG A 9 123.901 57.855 -28.794 1.00 0.00 N ATOM 166 NH2 ARG A 9 125.603 59.338 -28.937 1.00 0.00 N ATOM 0 H ARG A 9 126.497 57.508 -24.247 1.00 0.00 H new ATOM 0 HA ARG A 9 123.815 56.586 -23.805 1.00 0.00 H new ATOM 0 HB2 ARG A 9 124.433 58.824 -24.749 1.00 0.00 H new ATOM 0 HB3 ARG A 9 125.071 58.046 -26.183 1.00 0.00 H new ATOM 0 HG2 ARG A 9 122.812 57.056 -26.656 1.00 0.00 H new ATOM 0 HG3 ARG A 9 122.172 57.821 -25.215 1.00 0.00 H new ATOM 0 HD2 ARG A 9 121.921 59.042 -27.561 1.00 0.00 H new ATOM 0 HD3 ARG A 9 122.296 59.989 -26.135 1.00 0.00 H new ATOM 0 HE ARG A 9 124.412 60.505 -27.103 1.00 0.00 H new ATOM 0 HH11 ARG A 9 123.028 57.552 -28.362 1.00 0.00 H new ATOM 0 HH12 ARG A 9 124.317 57.304 -29.545 1.00 0.00 H new ATOM 0 HH21 ARG A 9 126.059 60.192 -28.617 1.00 0.00 H new ATOM 0 HH22 ARG A 9 126.020 58.788 -29.688 1.00 0.00 H new ATOM 180 N ILE A 10 123.957 54.364 -25.031 1.00 0.00 N ATOM 181 CA ILE A 10 123.810 53.156 -25.888 1.00 0.00 C ATOM 182 C ILE A 10 122.426 53.185 -26.536 1.00 0.00 C ATOM 183 O ILE A 10 121.419 53.044 -25.871 1.00 0.00 O ATOM 184 CB ILE A 10 123.947 51.898 -25.032 1.00 0.00 C ATOM 185 CG1 ILE A 10 123.134 50.764 -25.664 1.00 0.00 C ATOM 186 CG2 ILE A 10 123.417 52.182 -23.627 1.00 0.00 C ATOM 187 CD1 ILE A 10 123.532 50.605 -27.132 1.00 0.00 C ATOM 0 H ILE A 10 123.648 54.250 -24.066 1.00 0.00 H new ATOM 0 HA ILE A 10 124.583 53.148 -26.656 1.00 0.00 H new ATOM 0 HB ILE A 10 124.996 51.606 -24.974 1.00 0.00 H new ATOM 0 HG12 ILE A 10 123.310 49.833 -25.126 1.00 0.00 H new ATOM 0 HG13 ILE A 10 122.068 50.980 -25.587 1.00 0.00 H new ATOM 0 HG21 ILE A 10 123.513 51.286 -23.014 1.00 0.00 H new ATOM 0 HG22 ILE A 10 123.992 52.992 -23.178 1.00 0.00 H new ATOM 0 HG23 ILE A 10 122.367 52.470 -23.685 1.00 0.00 H new ATOM 0 HD11 ILE A 10 122.953 49.798 -27.581 1.00 0.00 H new ATOM 0 HD12 ILE A 10 123.333 51.534 -27.666 1.00 0.00 H new ATOM 0 HD13 ILE A 10 124.594 50.369 -27.198 1.00 0.00 H new ATOM 199 N ARG A 11 122.363 53.383 -27.823 1.00 0.00 N ATOM 200 CA ARG A 11 121.034 53.437 -28.497 1.00 0.00 C ATOM 201 C ARG A 11 120.932 52.334 -29.549 1.00 0.00 C ATOM 202 O ARG A 11 121.814 52.155 -30.365 1.00 0.00 O ATOM 203 CB ARG A 11 120.873 54.792 -29.182 1.00 0.00 C ATOM 204 CG ARG A 11 122.129 55.097 -29.997 1.00 0.00 C ATOM 205 CD ARG A 11 121.739 55.788 -31.304 1.00 0.00 C ATOM 206 NE ARG A 11 122.675 56.915 -31.562 1.00 0.00 N ATOM 207 CZ ARG A 11 122.482 58.067 -30.983 1.00 0.00 C ATOM 208 NH1 ARG A 11 121.459 58.235 -30.191 1.00 0.00 N ATOM 209 NH2 ARG A 11 123.310 59.051 -31.199 1.00 0.00 N ATOM 0 H ARG A 11 123.169 53.509 -28.435 1.00 0.00 H new ATOM 0 HA ARG A 11 120.252 53.296 -27.751 1.00 0.00 H new ATOM 0 HB2 ARG A 11 119.997 54.783 -29.831 1.00 0.00 H new ATOM 0 HB3 ARG A 11 120.710 55.572 -28.438 1.00 0.00 H new ATOM 0 HG2 ARG A 11 122.801 55.735 -29.423 1.00 0.00 H new ATOM 0 HG3 ARG A 11 122.670 54.175 -30.209 1.00 0.00 H new ATOM 0 HD2 ARG A 11 121.772 55.076 -32.129 1.00 0.00 H new ATOM 0 HD3 ARG A 11 120.715 56.157 -31.242 1.00 0.00 H new ATOM 0 HE ARG A 11 123.467 56.787 -32.191 1.00 0.00 H new ATOM 0 HH11 ARG A 11 120.811 57.465 -30.025 1.00 0.00 H new ATOM 0 HH12 ARG A 11 121.308 59.136 -29.738 1.00 0.00 H new ATOM 0 HH21 ARG A 11 124.108 58.919 -31.821 1.00 0.00 H new ATOM 0 HH22 ARG A 11 123.160 59.953 -30.746 1.00 0.00 H new ATOM 223 N ILE A 12 119.849 51.610 -29.545 1.00 0.00 N ATOM 224 CA ILE A 12 119.661 50.540 -30.562 1.00 0.00 C ATOM 225 C ILE A 12 118.627 51.015 -31.586 1.00 0.00 C ATOM 226 O ILE A 12 117.438 50.868 -31.383 1.00 0.00 O ATOM 227 CB ILE A 12 119.151 49.275 -29.872 1.00 0.00 C ATOM 228 CG1 ILE A 12 120.130 48.864 -28.766 1.00 0.00 C ATOM 229 CG2 ILE A 12 119.029 48.149 -30.901 1.00 0.00 C ATOM 230 CD1 ILE A 12 121.269 48.039 -29.371 1.00 0.00 C ATOM 0 H ILE A 12 119.083 51.714 -28.879 1.00 0.00 H new ATOM 0 HA ILE A 12 120.606 50.324 -31.061 1.00 0.00 H new ATOM 0 HB ILE A 12 118.173 49.468 -29.431 1.00 0.00 H new ATOM 0 HG12 ILE A 12 120.531 49.750 -28.273 1.00 0.00 H new ATOM 0 HG13 ILE A 12 119.611 48.283 -28.004 1.00 0.00 H new ATOM 0 HG21 ILE A 12 118.665 47.246 -30.411 1.00 0.00 H new ATOM 0 HG22 ILE A 12 118.329 48.445 -31.683 1.00 0.00 H new ATOM 0 HG23 ILE A 12 120.006 47.953 -31.344 1.00 0.00 H new ATOM 0 HD11 ILE A 12 121.965 47.747 -28.584 1.00 0.00 H new ATOM 0 HD12 ILE A 12 120.860 47.146 -29.844 1.00 0.00 H new ATOM 0 HD13 ILE A 12 121.794 48.636 -30.117 1.00 0.00 H new