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+ -160:sc= 0.894 (180deg=-0.323) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.257 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 115.210 52.771 -29.403 1.00 0.00 N ATOM 2 CA ARG A 1 115.564 52.798 -27.956 1.00 0.00 C ATOM 3 C ARG A 1 116.862 53.588 -27.768 1.00 0.00 C ATOM 4 O ARG A 1 117.799 53.453 -28.532 1.00 0.00 O ATOM 5 CB ARG A 1 115.762 51.371 -27.442 1.00 0.00 C ATOM 6 CG ARG A 1 114.658 50.474 -28.007 1.00 0.00 C ATOM 7 CD ARG A 1 114.901 49.028 -27.568 1.00 0.00 C ATOM 8 NE ARG A 1 115.120 48.984 -26.095 1.00 0.00 N ATOM 9 CZ ARG A 1 115.780 47.990 -25.565 1.00 0.00 C ATOM 10 NH1 ARG A 1 116.252 47.042 -26.328 1.00 0.00 N ATOM 11 NH2 ARG A 1 115.970 47.944 -24.274 1.00 0.00 N ATOM 0 H1 ARG A 1 114.199 52.549 -29.509 1.00 0.00 H new ATOM 0 H2 ARG A 1 115.407 53.701 -29.826 1.00 0.00 H new ATOM 0 H3 ARG A 1 115.776 52.044 -29.885 1.00 0.00 H new ATOM 0 HA ARG A 1 114.757 53.272 -27.397 1.00 0.00 H new ATOM 0 HB2 ARG A 1 116.741 50.996 -27.742 1.00 0.00 H new ATOM 0 HB3 ARG A 1 115.736 51.357 -26.352 1.00 0.00 H new ATOM 0 HG2 ARG A 1 113.684 50.813 -27.655 1.00 0.00 H new ATOM 0 HG3 ARG A 1 114.644 50.538 -29.095 1.00 0.00 H new ATOM 0 HD2 ARG A 1 114.047 48.407 -27.838 1.00 0.00 H new ATOM 0 HD3 ARG A 1 115.768 48.620 -28.087 1.00 0.00 H new ATOM 0 HE ARG A 1 114.755 49.729 -25.502 1.00 0.00 H new ATOM 0 HH11 ARG A 1 116.105 47.078 -27.337 1.00 0.00 H new ATOM 0 HH12 ARG A 1 116.768 46.265 -25.916 1.00 0.00 H new ATOM 0 HH21 ARG A 1 115.603 48.685 -23.678 1.00 0.00 H new ATOM 0 HH22 ARG A 1 116.486 47.167 -23.862 1.00 0.00 H new ATOM 25 N VAL A 2 116.929 54.404 -26.753 1.00 0.00 N ATOM 26 CA VAL A 2 118.170 55.190 -26.516 1.00 0.00 C ATOM 27 C VAL A 2 118.560 55.096 -25.039 1.00 0.00 C ATOM 28 O VAL A 2 117.737 55.235 -24.159 1.00 0.00 O ATOM 29 CB VAL A 2 117.933 56.654 -26.887 1.00 0.00 C ATOM 30 CG1 VAL A 2 116.471 57.024 -26.628 1.00 0.00 C ATOM 31 CG2 VAL A 2 118.841 57.544 -26.036 1.00 0.00 C ATOM 0 H VAL A 2 116.179 54.560 -26.079 1.00 0.00 H new ATOM 0 HA VAL A 2 118.974 54.787 -27.132 1.00 0.00 H new ATOM 0 HB VAL A 2 118.159 56.800 -27.943 1.00 0.00 H new ATOM 0 HG11 VAL A 2 116.307 58.068 -26.894 1.00 0.00 H new ATOM 0 HG12 VAL A 2 115.823 56.390 -27.232 1.00 0.00 H new ATOM 0 HG13 VAL A 2 116.240 56.878 -25.573 1.00 0.00 H new ATOM 0 HG21 VAL A 2 118.675 58.589 -26.298 1.00 0.00 H new ATOM 0 HG22 VAL A 2 118.613 57.393 -24.981 1.00 0.00 H new ATOM 0 HG23 VAL A 2 119.883 57.284 -26.222 1.00 0.00 H new ATOM 41 N ARG A 3 119.811 54.861 -24.763 1.00 0.00 N ATOM 42 CA ARG A 3 120.257 54.774 -23.346 1.00 0.00 C ATOM 43 C ARG A 3 121.747 55.103 -23.263 1.00 0.00 C ATOM 44 O ARG A 3 122.437 55.154 -24.262 1.00 0.00 O ATOM 45 CB ARG A 3 120.013 53.357 -22.814 1.00 0.00 C ATOM 46 CG ARG A 3 119.565 52.446 -23.958 1.00 0.00 C ATOM 47 CD ARG A 3 119.644 50.986 -23.505 1.00 0.00 C ATOM 48 NE ARG A 3 118.386 50.617 -22.796 1.00 0.00 N ATOM 49 CZ ARG A 3 117.964 49.381 -22.817 1.00 0.00 C ATOM 50 NH1 ARG A 3 118.654 48.468 -23.442 1.00 0.00 N ATOM 51 NH2 ARG A 3 116.853 49.061 -22.210 1.00 0.00 N ATOM 0 H ARG A 3 120.545 54.725 -25.458 1.00 0.00 H new ATOM 0 HA ARG A 3 119.692 55.486 -22.743 1.00 0.00 H new ATOM 0 HB2 ARG A 3 120.924 52.966 -22.361 1.00 0.00 H new ATOM 0 HB3 ARG A 3 119.252 53.377 -22.033 1.00 0.00 H new ATOM 0 HG2 ARG A 3 118.545 52.692 -24.255 1.00 0.00 H new ATOM 0 HG3 ARG A 3 120.198 52.602 -24.831 1.00 0.00 H new ATOM 0 HD2 ARG A 3 119.793 50.335 -24.366 1.00 0.00 H new ATOM 0 HD3 ARG A 3 120.500 50.844 -22.846 1.00 0.00 H new ATOM 0 HE ARG A 3 117.855 51.329 -22.295 1.00 0.00 H new ATOM 0 HH11 ARG A 3 119.523 48.719 -23.914 1.00 0.00 H new ATOM 0 HH12 ARG A 3 118.325 47.503 -23.459 1.00 0.00 H new ATOM 0 HH21 ARG A 3 116.315 49.776 -21.720 1.00 0.00 H new ATOM 0 HH22 ARG A 3 116.523 48.096 -22.226 1.00 0.00 H new ATOM 65 N THR A 4 122.250 55.330 -22.082 1.00 0.00 N ATOM 66 CA THR A 4 123.696 55.661 -21.940 1.00 0.00 C ATOM 67 C THR A 4 124.310 54.817 -20.823 1.00 0.00 C ATOM 68 O THR A 4 123.789 54.742 -19.728 1.00 0.00 O ATOM 69 CB THR A 4 123.846 57.144 -21.599 1.00 0.00 C ATOM 70 OG1 THR A 4 123.733 57.916 -22.787 1.00 0.00 O ATOM 71 CG2 THR A 4 125.214 57.386 -20.958 1.00 0.00 C ATOM 0 H THR A 4 121.723 55.301 -21.209 1.00 0.00 H new ATOM 0 HA THR A 4 124.210 55.447 -22.877 1.00 0.00 H new ATOM 0 HB THR A 4 123.063 57.437 -20.900 1.00 0.00 H new ATOM 0 HG1 THR A 4 123.827 58.867 -22.569 1.00 0.00 H new ATOM 0 HG21 THR A 4 125.320 58.443 -20.715 1.00 0.00 H new ATOM 0 HG22 THR A 4 125.299 56.794 -20.047 1.00 0.00 H new ATOM 0 HG23 THR A 4 125.999 57.093 -21.655 1.00 0.00 H new ATOM 79 N ARG A 5 125.419 54.182 -21.091 1.00 0.00 N ATOM 80 CA ARG A 5 126.078 53.356 -20.040 1.00 0.00 C ATOM 81 C ARG A 5 127.547 53.766 -19.920 1.00 0.00 C ATOM 82 O ARG A 5 128.133 54.294 -20.845 1.00 0.00 O ATOM 83 CB ARG A 5 125.993 51.877 -20.424 1.00 0.00 C ATOM 84 CG ARG A 5 126.024 51.741 -21.947 1.00 0.00 C ATOM 85 CD ARG A 5 127.195 50.845 -22.354 1.00 0.00 C ATOM 86 NE ARG A 5 127.218 49.633 -21.487 1.00 0.00 N ATOM 87 CZ ARG A 5 127.945 48.603 -21.825 1.00 0.00 C ATOM 88 NH1 ARG A 5 128.643 48.631 -22.928 1.00 0.00 N ATOM 89 NH2 ARG A 5 127.976 47.548 -21.060 1.00 0.00 N ATOM 0 H ARG A 5 125.897 54.200 -21.992 1.00 0.00 H new ATOM 0 HA ARG A 5 125.575 53.513 -19.086 1.00 0.00 H new ATOM 0 HB2 ARG A 5 126.825 51.328 -19.983 1.00 0.00 H new ATOM 0 HB3 ARG A 5 125.076 51.440 -20.028 1.00 0.00 H new ATOM 0 HG2 ARG A 5 125.086 51.316 -22.304 1.00 0.00 H new ATOM 0 HG3 ARG A 5 126.126 52.723 -22.409 1.00 0.00 H new ATOM 0 HD2 ARG A 5 127.098 50.555 -23.400 1.00 0.00 H new ATOM 0 HD3 ARG A 5 128.134 51.390 -22.260 1.00 0.00 H new ATOM 0 HE ARG A 5 126.666 49.608 -20.630 1.00 0.00 H new ATOM 0 HH11 ARG A 5 128.620 49.458 -23.525 1.00 0.00 H new ATOM 0 HH12 ARG A 5 129.211 47.826 -23.192 1.00 0.00 H new ATOM 0 HH21 ARG A 5 127.432 47.527 -20.197 1.00 0.00 H new ATOM 0 HH22 ARG A 5 128.544 46.743 -21.324 1.00 0.00 H new ATOM 103 N LYS A 6 128.149 53.527 -18.787 1.00 0.00 N ATOM 104 CA LYS A 6 129.579 53.906 -18.606 1.00 0.00 C ATOM 105 C LYS A 6 129.832 55.275 -19.241 1.00 0.00 C ATOM 106 O LYS A 6 130.928 55.580 -19.668 1.00 0.00 O ATOM 107 CB LYS A 6 130.471 52.860 -19.278 1.00 0.00 C ATOM 108 CG LYS A 6 129.732 51.521 -19.339 1.00 0.00 C ATOM 109 CD LYS A 6 130.747 50.378 -19.403 1.00 0.00 C ATOM 110 CE LYS A 6 130.012 49.052 -19.613 1.00 0.00 C ATOM 111 NZ LYS A 6 130.515 48.045 -18.636 1.00 0.00 N ATOM 0 H LYS A 6 127.712 53.085 -17.978 1.00 0.00 H new ATOM 0 HA LYS A 6 129.809 53.953 -17.542 1.00 0.00 H new ATOM 0 HB2 LYS A 6 130.738 53.186 -20.283 1.00 0.00 H new ATOM 0 HB3 LYS A 6 131.402 52.749 -18.721 1.00 0.00 H new ATOM 0 HG2 LYS A 6 129.094 51.406 -18.463 1.00 0.00 H new ATOM 0 HG3 LYS A 6 129.081 51.493 -20.213 1.00 0.00 H new ATOM 0 HD2 LYS A 6 131.451 50.548 -20.217 1.00 0.00 H new ATOM 0 HD3 LYS A 6 131.328 50.342 -18.481 1.00 0.00 H new ATOM 0 HE2 LYS A 6 128.939 49.194 -19.485 1.00 0.00 H new ATOM 0 HE3 LYS A 6 130.167 48.695 -20.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 130.016 47.144 -18.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 131.535 47.902 -18.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 130.345 48.386 -17.668 1.00 0.00 H new ATOM 125 N GLY A 7 128.825 56.104 -19.310 1.00 0.00 N ATOM 126 CA GLY A 7 129.011 57.455 -19.910 1.00 0.00 C ATOM 127 C GLY A 7 128.860 57.359 -21.430 1.00 0.00 C ATOM 128 O GLY A 7 128.575 58.334 -22.098 1.00 0.00 O ATOM 0 H GLY A 7 127.882 55.903 -18.977 1.00 0.00 H new ATOM 0 HA2 GLY A 7 128.277 58.150 -19.503 1.00 0.00 H new ATOM 0 HA3 GLY A 7 129.996 57.846 -19.655 1.00 0.00 H new ATOM 132 N ARG A 8 129.048 56.192 -21.979 1.00 0.00 N ATOM 133 CA ARG A 8 128.921 56.033 -23.455 1.00 0.00 C ATOM 134 C ARG A 8 127.439 55.996 -23.833 1.00 0.00 C ATOM 135 O ARG A 8 126.626 55.414 -23.144 1.00 0.00 O ATOM 136 CB ARG A 8 129.595 54.730 -23.887 1.00 0.00 C ATOM 137 CG ARG A 8 130.685 55.037 -24.915 1.00 0.00 C ATOM 138 CD ARG A 8 130.041 55.290 -26.279 1.00 0.00 C ATOM 139 NE ARG A 8 130.251 54.103 -27.155 1.00 0.00 N ATOM 140 CZ ARG A 8 130.232 54.237 -28.453 1.00 0.00 C ATOM 141 NH1 ARG A 8 130.059 55.415 -28.987 1.00 0.00 N ATOM 142 NH2 ARG A 8 130.385 53.190 -29.219 1.00 0.00 N ATOM 0 H ARG A 8 129.284 55.341 -21.470 1.00 0.00 H new ATOM 0 HA ARG A 8 129.403 56.871 -23.957 1.00 0.00 H new ATOM 0 HB2 ARG A 8 130.027 54.227 -23.022 1.00 0.00 H new ATOM 0 HB3 ARG A 8 128.857 54.051 -24.315 1.00 0.00 H new ATOM 0 HG2 ARG A 8 131.258 55.910 -24.604 1.00 0.00 H new ATOM 0 HG3 ARG A 8 131.384 54.203 -24.980 1.00 0.00 H new ATOM 0 HD2 ARG A 8 128.975 55.483 -26.160 1.00 0.00 H new ATOM 0 HD3 ARG A 8 130.476 56.177 -26.740 1.00 0.00 H new ATOM 0 HE ARG A 8 130.410 53.185 -26.740 1.00 0.00 H new ATOM 0 HH11 ARG A 8 129.938 56.233 -28.390 1.00 0.00 H new ATOM 0 HH12 ARG A 8 130.044 55.518 -30.002 1.00 0.00 H new ATOM 0 HH21 ARG A 8 130.519 52.269 -28.803 1.00 0.00 H new ATOM 0 HH22 ARG A 8 130.370 53.294 -30.234 1.00 0.00 H new ATOM 156 N ARG A 9 127.080 56.619 -24.923 1.00 0.00 N ATOM 157 CA ARG A 9 125.646 56.635 -25.330 1.00 0.00 C ATOM 158 C ARG A 9 125.285 55.323 -26.028 1.00 0.00 C ATOM 159 O ARG A 9 125.645 55.095 -27.167 1.00 0.00 O ATOM 160 CB ARG A 9 125.397 57.803 -26.287 1.00 0.00 C ATOM 161 CG ARG A 9 123.894 58.086 -26.368 1.00 0.00 C ATOM 162 CD ARG A 9 123.550 58.618 -27.760 1.00 0.00 C ATOM 163 NE ARG A 9 124.717 59.363 -28.310 1.00 0.00 N ATOM 164 CZ ARG A 9 124.782 59.621 -29.588 1.00 0.00 C ATOM 165 NH1 ARG A 9 123.873 59.147 -30.396 1.00 0.00 N ATOM 166 NH2 ARG A 9 125.755 60.354 -30.056 1.00 0.00 N ATOM 0 H ARG A 9 127.715 57.116 -25.547 1.00 0.00 H new ATOM 0 HA ARG A 9 125.027 56.751 -24.441 1.00 0.00 H new ATOM 0 HB2 ARG A 9 125.927 58.690 -25.940 1.00 0.00 H new ATOM 0 HB3 ARG A 9 125.787 57.565 -27.277 1.00 0.00 H new ATOM 0 HG2 ARG A 9 123.330 57.175 -26.165 1.00 0.00 H new ATOM 0 HG3 ARG A 9 123.609 58.813 -25.608 1.00 0.00 H new ATOM 0 HD2 ARG A 9 123.287 57.793 -28.422 1.00 0.00 H new ATOM 0 HD3 ARG A 9 122.680 59.272 -27.706 1.00 0.00 H new ATOM 0 HE ARG A 9 125.465 59.671 -27.688 1.00 0.00 H new ATOM 0 HH11 ARG A 9 123.112 58.575 -30.029 1.00 0.00 H new ATOM 0 HH12 ARG A 9 123.923 59.348 -31.395 1.00 0.00 H new ATOM 0 HH21 ARG A 9 126.464 60.725 -29.423 1.00 0.00 H new ATOM 0 HH22 ARG A 9 125.807 60.556 -31.054 1.00 0.00 H new ATOM 180 N ILE A 10 124.565 54.466 -25.359 1.00 0.00 N ATOM 181 CA ILE A 10 124.172 53.171 -25.984 1.00 0.00 C ATOM 182 C ILE A 10 122.746 53.304 -26.518 1.00 0.00 C ATOM 183 O ILE A 10 121.824 53.591 -25.782 1.00 0.00 O ATOM 184 CB ILE A 10 124.223 52.060 -24.938 1.00 0.00 C ATOM 185 CG1 ILE A 10 124.693 50.762 -25.600 1.00 0.00 C ATOM 186 CG2 ILE A 10 122.829 51.855 -24.348 1.00 0.00 C ATOM 187 CD1 ILE A 10 123.883 50.513 -26.874 1.00 0.00 C ATOM 0 H ILE A 10 124.231 54.606 -24.405 1.00 0.00 H new ATOM 0 HA ILE A 10 124.856 52.926 -26.796 1.00 0.00 H new ATOM 0 HB ILE A 10 124.917 52.336 -24.144 1.00 0.00 H new ATOM 0 HG12 ILE A 10 125.754 50.827 -25.839 1.00 0.00 H new ATOM 0 HG13 ILE A 10 124.572 49.926 -24.911 1.00 0.00 H new ATOM 0 HG21 ILE A 10 122.863 51.062 -23.601 1.00 0.00 H new ATOM 0 HG22 ILE A 10 122.492 52.780 -23.880 1.00 0.00 H new ATOM 0 HG23 ILE A 10 122.135 51.576 -25.141 1.00 0.00 H new ATOM 0 HD11 ILE A 10 124.219 49.589 -27.344 1.00 0.00 H new ATOM 0 HD12 ILE A 10 122.826 50.429 -26.622 1.00 0.00 H new ATOM 0 HD13 ILE A 10 124.026 51.344 -27.565 1.00 0.00 H new ATOM 199 N ARG A 11 122.556 53.115 -27.794 1.00 0.00 N ATOM 200 CA ARG A 11 121.182 53.226 -28.361 1.00 0.00 C ATOM 201 C ARG A 11 120.883 52.026 -29.256 1.00 0.00 C ATOM 202 O ARG A 11 121.774 51.337 -29.712 1.00 0.00 O ATOM 203 CB ARG A 11 121.084 54.502 -29.194 1.00 0.00 C ATOM 204 CG ARG A 11 121.488 55.699 -28.333 1.00 0.00 C ATOM 205 CD ARG A 11 120.991 56.990 -28.982 1.00 0.00 C ATOM 206 NE ARG A 11 121.856 57.318 -30.147 1.00 0.00 N ATOM 207 CZ ARG A 11 121.470 58.217 -31.009 1.00 0.00 C ATOM 208 NH1 ARG A 11 120.304 58.787 -30.879 1.00 0.00 N ATOM 209 NH2 ARG A 11 122.249 58.542 -32.004 1.00 0.00 N ATOM 0 H ARG A 11 123.289 52.889 -28.467 1.00 0.00 H new ATOM 0 HA ARG A 11 120.462 53.253 -27.543 1.00 0.00 H new ATOM 0 HB2 ARG A 11 121.733 54.431 -30.067 1.00 0.00 H new ATOM 0 HB3 ARG A 11 120.067 54.632 -29.563 1.00 0.00 H new ATOM 0 HG2 ARG A 11 121.068 55.598 -27.332 1.00 0.00 H new ATOM 0 HG3 ARG A 11 122.572 55.730 -28.222 1.00 0.00 H new ATOM 0 HD2 ARG A 11 119.956 56.874 -29.304 1.00 0.00 H new ATOM 0 HD3 ARG A 11 121.010 57.805 -28.259 1.00 0.00 H new ATOM 0 HE ARG A 11 122.749 56.841 -30.271 1.00 0.00 H new ATOM 0 HH11 ARG A 11 119.694 58.530 -30.103 1.00 0.00 H new ATOM 0 HH12 ARG A 11 120.002 59.490 -31.553 1.00 0.00 H new ATOM 0 HH21 ARG A 11 123.159 58.093 -32.107 1.00 0.00 H new ATOM 0 HH22 ARG A 11 121.948 59.245 -32.679 1.00 0.00 H new ATOM 223 N ILE A 12 119.631 51.784 -29.527 1.00 0.00 N ATOM 224 CA ILE A 12 119.261 50.641 -30.405 1.00 0.00 C ATOM 225 C ILE A 12 117.982 51.003 -31.165 1.00 0.00 C ATOM 226 O ILE A 12 116.891 50.862 -30.648 1.00 0.00 O ATOM 227 CB ILE A 12 119.010 49.405 -29.543 1.00 0.00 C ATOM 228 CG1 ILE A 12 119.993 49.392 -28.367 1.00 0.00 C ATOM 229 CG2 ILE A 12 119.200 48.147 -30.391 1.00 0.00 C ATOM 230 CD1 ILE A 12 119.768 48.131 -27.527 1.00 0.00 C ATOM 0 H ILE A 12 118.845 52.332 -29.176 1.00 0.00 H new ATOM 0 HA ILE A 12 120.066 50.432 -31.110 1.00 0.00 H new ATOM 0 HB ILE A 12 117.991 49.429 -29.158 1.00 0.00 H new ATOM 0 HG12 ILE A 12 121.018 49.418 -28.736 1.00 0.00 H new ATOM 0 HG13 ILE A 12 119.853 50.281 -27.752 1.00 0.00 H new ATOM 0 HG21 ILE A 12 119.021 47.264 -29.777 1.00 0.00 H new ATOM 0 HG22 ILE A 12 118.496 48.159 -31.223 1.00 0.00 H new ATOM 0 HG23 ILE A 12 120.219 48.120 -30.778 1.00 0.00 H new ATOM 0 HD11 ILE A 12 120.467 48.121 -26.691 1.00 0.00 H new ATOM 0 HD12 ILE A 12 118.747 48.125 -27.146 1.00 0.00 H new ATOM 0 HD13 ILE A 12 119.930 47.248 -28.145 1.00 0.00 H new