USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 128 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+ -121:sc= -1.04 (180deg=-4.67!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc=-0.00928 X(o=-0.0093,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.759 -0.018 0.885 1.00 22.03 N ATOM 2 CA ARG A 1 2.173 -0.191 -0.502 1.00 23.12 C ATOM 3 C ARG A 1 3.530 -0.884 -0.582 1.00 24.24 C ATOM 4 O ARG A 1 4.290 -0.900 0.388 1.00 14.22 O ATOM 5 CB ARG A 1 2.238 1.163 -1.210 1.00 10.41 C ATOM 6 CG ARG A 1 1.053 1.431 -2.123 1.00 34.41 C ATOM 7 CD ARG A 1 1.135 0.607 -3.399 1.00 4.23 C ATOM 8 NE ARG A 1 0.225 1.101 -4.429 1.00 22.33 N ATOM 9 CZ ARG A 1 0.116 0.556 -5.635 1.00 74.51 C ATOM 10 NH1 ARG A 1 0.855 -0.496 -5.961 1.00 0.32 N ATOM 11 NH2 ARG A 1 -0.736 1.062 -6.518 1.00 64.43 N ATOM 0 H1 ARG A 1 0.851 -0.502 1.039 1.00 22.03 H new ATOM 0 H2 ARG A 1 2.480 -0.424 1.516 1.00 22.03 H new ATOM 0 H3 ARG A 1 1.650 0.996 1.091 1.00 22.03 H new ATOM 0 HA ARG A 1 1.434 -0.819 -1.000 1.00 23.12 H new ATOM 0 HB2 ARG A 1 2.294 1.953 -0.461 1.00 10.41 H new ATOM 0 HB3 ARG A 1 3.156 1.213 -1.796 1.00 10.41 H new ATOM 0 HG2 ARG A 1 0.127 1.198 -1.597 1.00 34.41 H new ATOM 0 HG3 ARG A 1 1.019 2.491 -2.375 1.00 34.41 H new ATOM 0 HD2 ARG A 1 2.157 0.627 -3.778 1.00 4.23 H new ATOM 0 HD3 ARG A 1 0.898 -0.433 -3.175 1.00 4.23 H new ATOM 0 HE ARG A 1 -0.358 1.908 -4.210 1.00 22.33 H new ATOM 0 HH11 ARG A 1 1.510 -0.889 -5.284 1.00 0.32 H new ATOM 0 HH12 ARG A 1 0.769 -0.912 -6.888 1.00 0.32 H new ATOM 0 HH21 ARG A 1 -1.307 1.870 -6.270 1.00 64.43 H new ATOM 0 HH22 ARG A 1 -0.819 0.643 -7.444 1.00 64.43 H new ATOM 25 N LEU A 2 3.829 -1.457 -1.743 1.00 10.45 N ATOM 26 CA LEU A 2 5.095 -2.152 -1.950 1.00 35.25 C ATOM 27 C LEU A 2 6.113 -1.239 -2.624 1.00 65.53 C ATOM 28 O LEU A 2 7.319 -1.476 -2.551 1.00 24.34 O ATOM 29 CB LEU A 2 4.877 -3.407 -2.797 1.00 12.01 C ATOM 30 CG LEU A 2 4.438 -3.173 -4.243 1.00 3.41 C ATOM 31 CD1 LEU A 2 5.072 -4.202 -5.166 1.00 54.22 C ATOM 32 CD2 LEU A 2 2.921 -3.216 -4.354 1.00 3.12 C ATOM 0 H LEU A 2 3.212 -1.454 -2.555 1.00 10.45 H new ATOM 0 HA LEU A 2 5.486 -2.443 -0.975 1.00 35.25 H new ATOM 0 HB2 LEU A 2 5.805 -3.979 -2.808 1.00 12.01 H new ATOM 0 HB3 LEU A 2 4.126 -4.026 -2.306 1.00 12.01 H new ATOM 0 HG LEU A 2 4.776 -2.183 -4.550 1.00 3.41 H new ATOM 0 HD11 LEU A 2 4.748 -4.020 -6.191 1.00 54.22 H new ATOM 0 HD12 LEU A 2 6.158 -4.122 -5.109 1.00 54.22 H new ATOM 0 HD13 LEU A 2 4.765 -5.202 -4.861 1.00 54.22 H new ATOM 0 HD21 LEU A 2 2.627 -3.047 -5.390 1.00 3.12 H new ATOM 0 HD22 LEU A 2 2.560 -4.192 -4.028 1.00 3.12 H new ATOM 0 HD23 LEU A 2 2.488 -2.440 -3.723 1.00 3.12 H new ATOM 44 N PHE A 3 5.621 -0.194 -3.280 1.00 73.13 N ATOM 45 CA PHE A 3 6.488 0.756 -3.967 1.00 62.44 C ATOM 46 C PHE A 3 6.272 2.171 -3.439 1.00 73.31 C ATOM 47 O PHE A 3 7.228 2.903 -3.185 1.00 42.25 O ATOM 48 CB PHE A 3 6.230 0.717 -5.475 1.00 35.21 C ATOM 49 CG PHE A 3 6.834 -0.477 -6.156 1.00 64.34 C ATOM 50 CD1 PHE A 3 6.034 -1.389 -6.826 1.00 11.22 C ATOM 51 CD2 PHE A 3 8.203 -0.688 -6.127 1.00 65.41 C ATOM 52 CE1 PHE A 3 6.587 -2.488 -7.454 1.00 63.52 C ATOM 53 CE2 PHE A 3 8.763 -1.786 -6.754 1.00 55.10 C ATOM 54 CZ PHE A 3 7.953 -2.688 -7.417 1.00 44.33 C ATOM 0 H PHE A 3 4.626 0.017 -3.351 1.00 73.13 H new ATOM 0 HA PHE A 3 7.522 0.470 -3.775 1.00 62.44 H new ATOM 0 HB2 PHE A 3 5.154 0.720 -5.652 1.00 35.21 H new ATOM 0 HB3 PHE A 3 6.630 1.624 -5.928 1.00 35.21 H new ATOM 0 HD1 PHE A 3 4.965 -1.239 -6.857 1.00 11.22 H new ATOM 0 HD2 PHE A 3 8.840 0.013 -5.609 1.00 65.41 H new ATOM 0 HE1 PHE A 3 5.952 -3.190 -7.973 1.00 63.52 H new ATOM 0 HE2 PHE A 3 9.832 -1.938 -6.726 1.00 55.10 H new ATOM 0 HZ PHE A 3 8.387 -3.548 -7.905 1.00 44.33 H new ATOM 64 N ASP A 4 5.008 2.548 -3.276 1.00 65.04 N ATOM 65 CA ASP A 4 4.665 3.875 -2.778 1.00 71.30 C ATOM 66 C ASP A 4 5.314 4.130 -1.421 1.00 55.31 C ATOM 67 O ASP A 4 5.900 5.188 -1.190 1.00 53.02 O ATOM 68 CB ASP A 4 3.147 4.024 -2.668 1.00 12.22 C ATOM 69 CG ASP A 4 2.680 5.433 -2.977 1.00 33.11 C ATOM 70 OD1 ASP A 4 2.898 5.893 -4.117 1.00 10.11 O ATOM 71 OD2 ASP A 4 2.097 6.076 -2.079 1.00 34.34 O ATOM 0 H ASP A 4 4.205 1.954 -3.481 1.00 65.04 H new ATOM 0 HA ASP A 4 5.044 4.612 -3.486 1.00 71.30 H new ATOM 0 HB2 ASP A 4 2.666 3.326 -3.353 1.00 12.22 H new ATOM 0 HB3 ASP A 4 2.830 3.752 -1.661 1.00 12.22 H new ATOM 76 N LYS A 5 5.204 3.155 -0.526 1.00 34.15 N ATOM 77 CA LYS A 5 5.779 3.273 0.809 1.00 31.41 C ATOM 78 C LYS A 5 7.251 3.667 0.734 1.00 34.44 C ATOM 79 O LYS A 5 7.767 4.346 1.622 1.00 35.15 O ATOM 80 CB LYS A 5 5.631 1.952 1.569 1.00 44.33 C ATOM 81 CG LYS A 5 4.190 1.586 1.877 1.00 20.14 C ATOM 82 CD LYS A 5 3.549 2.591 2.820 1.00 72.14 C ATOM 83 CE LYS A 5 4.263 2.631 4.162 1.00 42.12 C ATOM 84 NZ LYS A 5 3.453 3.325 5.201 1.00 41.33 N ATOM 0 H LYS A 5 4.722 2.273 -0.701 1.00 34.15 H new ATOM 0 HA LYS A 5 5.239 4.055 1.343 1.00 31.41 H new ATOM 0 HB2 LYS A 5 6.083 1.152 0.982 1.00 44.33 H new ATOM 0 HB3 LYS A 5 6.189 2.016 2.503 1.00 44.33 H new ATOM 0 HG2 LYS A 5 3.619 1.540 0.950 1.00 20.14 H new ATOM 0 HG3 LYS A 5 4.153 0.592 2.323 1.00 20.14 H new ATOM 0 HD2 LYS A 5 3.570 3.582 2.366 1.00 72.14 H new ATOM 0 HD3 LYS A 5 2.501 2.332 2.972 1.00 72.14 H new ATOM 0 HE2 LYS A 5 4.479 1.614 4.489 1.00 42.12 H new ATOM 0 HE3 LYS A 5 5.221 3.139 4.049 1.00 42.12 H new ATOM 0 HZ1 LYS A 5 3.974 3.331 6.101 1.00 41.33 H new ATOM 0 HZ2 LYS A 5 3.269 4.304 4.901 1.00 41.33 H new ATOM 0 HZ3 LYS A 5 2.550 2.826 5.328 1.00 41.33 H new ATOM 98 N ILE A 6 7.920 3.238 -0.330 1.00 71.42 N ATOM 99 CA ILE A 6 9.331 3.548 -0.521 1.00 2.31 C ATOM 100 C ILE A 6 9.508 4.858 -1.281 1.00 53.25 C ATOM 101 O ILE A 6 10.435 5.623 -1.014 1.00 61.45 O ATOM 102 CB ILE A 6 10.057 2.424 -1.282 1.00 63.34 C ATOM 103 CG1 ILE A 6 9.971 1.111 -0.501 1.00 60.13 C ATOM 104 CG2 ILE A 6 11.509 2.804 -1.531 1.00 3.12 C ATOM 105 CD1 ILE A 6 8.696 0.338 -0.757 1.00 40.23 C ATOM 0 H ILE A 6 7.508 2.674 -1.073 1.00 71.42 H new ATOM 0 HA ILE A 6 9.770 3.645 0.472 1.00 2.31 H new ATOM 0 HB ILE A 6 9.568 2.284 -2.246 1.00 63.34 H new ATOM 0 HG12 ILE A 6 10.824 0.485 -0.763 1.00 60.13 H new ATOM 0 HG13 ILE A 6 10.048 1.326 0.565 1.00 60.13 H new ATOM 0 HG21 ILE A 6 12.009 1.999 -2.070 1.00 3.12 H new ATOM 0 HG22 ILE A 6 11.549 3.718 -2.124 1.00 3.12 H new ATOM 0 HG23 ILE A 6 12.011 2.968 -0.577 1.00 3.12 H new ATOM 0 HD11 ILE A 6 8.704 -0.581 -0.171 1.00 40.23 H new ATOM 0 HD12 ILE A 6 7.838 0.945 -0.468 1.00 40.23 H new ATOM 0 HD13 ILE A 6 8.626 0.092 -1.817 1.00 40.23 H new ATOM 117 N ARG A 7 8.611 5.111 -2.229 1.00 12.52 N ATOM 118 CA ARG A 7 8.667 6.330 -3.028 1.00 72.40 C ATOM 119 C ARG A 7 8.812 7.559 -2.136 1.00 34.02 C ATOM 120 O ARG A 7 9.690 8.394 -2.352 1.00 33.32 O ATOM 121 CB ARG A 7 7.410 6.457 -3.891 1.00 11.34 C ATOM 122 CG ARG A 7 7.678 6.325 -5.381 1.00 10.41 C ATOM 123 CD ARG A 7 7.920 4.877 -5.777 1.00 44.53 C ATOM 124 NE ARG A 7 7.609 4.635 -7.183 1.00 54.33 N ATOM 125 CZ ARG A 7 8.409 4.984 -8.184 1.00 64.53 C ATOM 126 NH1 ARG A 7 9.564 5.585 -7.935 1.00 42.41 N ATOM 127 NH2 ARG A 7 8.056 4.729 -9.438 1.00 11.13 N ATOM 0 H ARG A 7 7.837 4.489 -2.462 1.00 12.52 H new ATOM 0 HA ARG A 7 9.541 6.270 -3.677 1.00 72.40 H new ATOM 0 HB2 ARG A 7 6.694 5.692 -3.590 1.00 11.34 H new ATOM 0 HB3 ARG A 7 6.944 7.423 -3.699 1.00 11.34 H new ATOM 0 HG2 ARG A 7 6.830 6.720 -5.941 1.00 10.41 H new ATOM 0 HG3 ARG A 7 8.546 6.927 -5.651 1.00 10.41 H new ATOM 0 HD2 ARG A 7 8.962 4.618 -5.586 1.00 44.53 H new ATOM 0 HD3 ARG A 7 7.310 4.224 -5.153 1.00 44.53 H new ATOM 0 HE ARG A 7 6.729 4.172 -7.409 1.00 54.33 H new ATOM 0 HH11 ARG A 7 9.840 5.780 -6.973 1.00 42.41 H new ATOM 0 HH12 ARG A 7 10.177 5.852 -8.706 1.00 42.41 H new ATOM 0 HH21 ARG A 7 7.169 4.264 -9.634 1.00 11.13 H new ATOM 0 HH22 ARG A 7 8.671 4.998 -10.206 1.00 11.13 H new ATOM 141 N GLN A 8 7.944 7.663 -1.134 1.00 72.55 N ATOM 142 CA GLN A 8 7.975 8.790 -0.211 1.00 12.50 C ATOM 143 C GLN A 8 9.369 8.973 0.379 1.00 63.20 C ATOM 144 O GLN A 8 9.754 10.079 0.760 1.00 71.43 O ATOM 145 CB GLN A 8 6.956 8.586 0.912 1.00 70.15 C ATOM 146 CG GLN A 8 7.397 7.573 1.956 1.00 12.31 C ATOM 147 CD GLN A 8 6.383 7.406 3.071 1.00 42.00 C ATOM 148 OE1 GLN A 8 6.695 7.610 4.245 1.00 53.54 O ATOM 149 NE2 GLN A 8 5.161 7.032 2.709 1.00 3.54 N ATOM 0 H GLN A 8 7.211 6.980 -0.942 1.00 72.55 H new ATOM 0 HA GLN A 8 7.715 9.690 -0.769 1.00 12.50 H new ATOM 0 HB2 GLN A 8 6.770 9.542 1.401 1.00 70.15 H new ATOM 0 HB3 GLN A 8 6.010 8.261 0.479 1.00 70.15 H new ATOM 0 HG2 GLN A 8 7.564 6.610 1.474 1.00 12.31 H new ATOM 0 HG3 GLN A 8 8.351 7.886 2.381 1.00 12.31 H new ATOM 0 HE21 GLN A 8 4.947 6.874 1.724 1.00 3.54 H new ATOM 0 HE22 GLN A 8 4.437 6.903 3.416 1.00 3.54 H new ATOM 158 N VAL A 9 10.123 7.880 0.452 1.00 1.33 N ATOM 159 CA VAL A 9 11.476 7.920 0.995 1.00 34.33 C ATOM 160 C VAL A 9 12.480 8.364 -0.062 1.00 54.52 C ATOM 161 O VAL A 9 13.484 9.004 0.251 1.00 24.44 O ATOM 162 CB VAL A 9 11.900 6.545 1.544 1.00 22.34 C ATOM 163 CG1 VAL A 9 13.245 6.131 0.967 1.00 61.02 C ATOM 164 CG2 VAL A 9 11.949 6.570 3.065 1.00 52.54 C ATOM 0 H VAL A 9 9.820 6.957 0.142 1.00 1.33 H new ATOM 0 HA VAL A 9 11.469 8.643 1.811 1.00 34.33 H new ATOM 0 HB VAL A 9 11.158 5.807 1.239 1.00 22.34 H new ATOM 0 HG11 VAL A 9 13.528 5.157 1.366 1.00 61.02 H new ATOM 0 HG12 VAL A 9 13.172 6.071 -0.119 1.00 61.02 H new ATOM 0 HG13 VAL A 9 14.000 6.868 1.239 1.00 61.02 H new ATOM 0 HG21 VAL A 9 12.250 5.590 3.435 1.00 52.54 H new ATOM 0 HG22 VAL A 9 12.669 7.319 3.394 1.00 52.54 H new ATOM 0 HG23 VAL A 9 10.963 6.818 3.457 1.00 52.54 H new ATOM 174 N ILE A 10 12.201 8.023 -1.316 1.00 31.24 N ATOM 175 CA ILE A 10 13.079 8.389 -2.420 1.00 21.51 C ATOM 176 C ILE A 10 13.199 9.903 -2.548 1.00 43.22 C ATOM 177 O ILE A 10 14.296 10.458 -2.471 1.00 72.22 O ATOM 178 CB ILE A 10 12.575 7.810 -3.755 1.00 62.13 C ATOM 179 CG1 ILE A 10 12.313 6.309 -3.619 1.00 62.42 C ATOM 180 CG2 ILE A 10 13.583 8.079 -4.863 1.00 31.01 C ATOM 181 CD1 ILE A 10 11.926 5.642 -4.921 1.00 1.32 C ATOM 0 H ILE A 10 11.374 7.494 -1.592 1.00 31.24 H new ATOM 0 HA ILE A 10 14.059 7.967 -2.197 1.00 21.51 H new ATOM 0 HB ILE A 10 11.637 8.301 -4.016 1.00 62.13 H new ATOM 0 HG12 ILE A 10 13.208 5.827 -3.225 1.00 62.42 H new ATOM 0 HG13 ILE A 10 11.518 6.152 -2.890 1.00 62.42 H new ATOM 0 HG21 ILE A 10 13.213 7.664 -5.800 1.00 31.01 H new ATOM 0 HG22 ILE A 10 13.724 9.154 -4.973 1.00 31.01 H new ATOM 0 HG23 ILE A 10 14.535 7.612 -4.610 1.00 31.01 H new ATOM 0 HD11 ILE A 10 11.756 4.579 -4.749 1.00 1.32 H new ATOM 0 HD12 ILE A 10 11.014 6.098 -5.306 1.00 1.32 H new ATOM 0 HD13 ILE A 10 12.729 5.768 -5.647 1.00 1.32 H new ATOM 193 N ARG A 11 12.065 10.567 -2.742 1.00 55.14 N ATOM 194 CA ARG A 11 12.042 12.018 -2.881 1.00 3.34 C ATOM 195 C ARG A 11 12.887 12.464 -4.070 1.00 42.15 C ATOM 196 O ARG A 11 13.446 13.561 -4.073 1.00 55.42 O ATOM 197 CB ARG A 11 12.554 12.682 -1.601 1.00 24.42 C ATOM 198 CG ARG A 11 11.747 12.323 -0.364 1.00 24.42 C ATOM 199 CD ARG A 11 10.267 12.606 -0.563 1.00 12.41 C ATOM 200 NE ARG A 11 10.014 14.014 -0.861 1.00 64.40 N ATOM 201 CZ ARG A 11 10.063 14.978 0.051 1.00 53.20 C ATOM 202 NH1 ARG A 11 10.353 14.689 1.312 1.00 71.11 N ATOM 203 NH2 ARG A 11 9.821 16.235 -0.298 1.00 10.42 N ATOM 0 H ARG A 11 11.149 10.123 -2.807 1.00 55.14 H new ATOM 0 HA ARG A 11 11.011 12.325 -3.055 1.00 3.34 H new ATOM 0 HB2 ARG A 11 13.593 12.394 -1.443 1.00 24.42 H new ATOM 0 HB3 ARG A 11 12.540 13.764 -1.732 1.00 24.42 H new ATOM 0 HG2 ARG A 11 11.888 11.268 -0.130 1.00 24.42 H new ATOM 0 HG3 ARG A 11 12.116 12.891 0.490 1.00 24.42 H new ATOM 0 HD2 ARG A 11 9.886 11.989 -1.377 1.00 12.41 H new ATOM 0 HD3 ARG A 11 9.719 12.322 0.336 1.00 12.41 H new ATOM 0 HE ARG A 11 9.787 14.270 -1.822 1.00 64.40 H new ATOM 0 HH11 ARG A 11 10.539 13.724 1.584 1.00 71.11 H new ATOM 0 HH12 ARG A 11 10.390 15.432 2.010 1.00 71.11 H new ATOM 0 HH21 ARG A 11 9.597 16.461 -1.267 1.00 10.42 H new ATOM 0 HH22 ARG A 11 9.859 16.975 0.403 1.00 10.42 H new ATOM 217 N LYS A 12 12.977 11.605 -5.080 1.00 42.34 N ATOM 218 CA LYS A 12 13.753 11.909 -6.277 1.00 51.30 C ATOM 219 C LYS A 12 12.975 11.542 -7.537 1.00 45.41 C ATOM 220 O LYS A 12 12.142 10.636 -7.522 1.00 41.12 O ATOM 221 CB LYS A 12 15.086 11.158 -6.250 1.00 72.24 C ATOM 222 CG LYS A 12 16.226 11.963 -5.652 1.00 1.11 C ATOM 223 CD LYS A 12 16.281 11.813 -4.141 1.00 5.52 C ATOM 224 CE LYS A 12 17.624 12.262 -3.585 1.00 65.12 C ATOM 225 NZ LYS A 12 17.573 12.471 -2.112 1.00 1.33 N ATOM 0 H LYS A 12 12.522 10.692 -5.093 1.00 42.34 H new ATOM 0 HA LYS A 12 13.948 12.981 -6.291 1.00 51.30 H new ATOM 0 HB2 LYS A 12 14.963 10.238 -5.679 1.00 72.24 H new ATOM 0 HB3 LYS A 12 15.351 10.869 -7.267 1.00 72.24 H new ATOM 0 HG2 LYS A 12 17.171 11.635 -6.086 1.00 1.11 H new ATOM 0 HG3 LYS A 12 16.104 13.015 -5.910 1.00 1.11 H new ATOM 0 HD2 LYS A 12 15.483 12.400 -3.687 1.00 5.52 H new ATOM 0 HD3 LYS A 12 16.104 10.772 -3.871 1.00 5.52 H new ATOM 0 HE2 LYS A 12 18.382 11.515 -3.820 1.00 65.12 H new ATOM 0 HE3 LYS A 12 17.928 13.188 -4.073 1.00 65.12 H new ATOM 0 HZ1 LYS A 12 18.507 12.776 -1.772 1.00 1.33 H new ATOM 0 HZ2 LYS A 12 16.868 13.202 -1.889 1.00 1.33 H new ATOM 0 HZ3 LYS A 12 17.308 11.581 -1.644 1.00 1.33 H new TER 239 LYS A 12