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 LYS N :NH3+ -118:sc= 0.0346 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -2 X(o=-2,f=-1.9) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.117 0.786 0.387 1.00 20.55 N ATOM 2 CA LYS A 1 2.435 0.377 -0.976 1.00 5.34 C ATOM 3 C LYS A 1 3.483 -0.731 -0.981 1.00 21.42 C ATOM 4 O LYS A 1 4.318 -0.813 -0.080 1.00 63.21 O ATOM 5 CB LYS A 1 2.941 1.575 -1.784 1.00 33.33 C ATOM 6 CG LYS A 1 2.833 1.383 -3.287 1.00 4.14 C ATOM 7 CD LYS A 1 1.480 1.833 -3.811 1.00 2.50 C ATOM 8 CE LYS A 1 1.086 1.069 -5.065 1.00 72.41 C ATOM 9 NZ LYS A 1 -0.337 1.305 -5.434 1.00 53.15 N ATOM 0 H1 LYS A 1 1.113 0.597 0.581 1.00 20.55 H new ATOM 0 H2 LYS A 1 2.705 0.250 1.056 1.00 20.55 H new ATOM 0 H3 LYS A 1 2.306 1.803 0.497 1.00 20.55 H new ATOM 0 HA LYS A 1 1.524 -0.006 -1.436 1.00 5.34 H new ATOM 0 HB2 LYS A 1 2.375 2.461 -1.498 1.00 33.33 H new ATOM 0 HB3 LYS A 1 3.982 1.764 -1.524 1.00 33.33 H new ATOM 0 HG2 LYS A 1 3.622 1.947 -3.784 1.00 4.14 H new ATOM 0 HG3 LYS A 1 2.988 0.332 -3.533 1.00 4.14 H new ATOM 0 HD2 LYS A 1 0.723 1.685 -3.041 1.00 2.50 H new ATOM 0 HD3 LYS A 1 1.510 2.901 -4.028 1.00 2.50 H new ATOM 0 HE2 LYS A 1 1.730 1.370 -5.891 1.00 72.41 H new ATOM 0 HE3 LYS A 1 1.248 0.003 -4.907 1.00 72.41 H new ATOM 0 HZ1 LYS A 1 -0.567 0.767 -6.294 1.00 53.15 H new ATOM 0 HZ2 LYS A 1 -0.953 0.994 -4.656 1.00 53.15 H new ATOM 0 HZ3 LYS A 1 -0.486 2.319 -5.610 1.00 53.15 H new ATOM 23 N ARG A 2 3.433 -1.581 -2.001 1.00 65.33 N ATOM 24 CA ARG A 2 4.379 -2.685 -2.123 1.00 54.33 C ATOM 25 C ARG A 2 5.634 -2.245 -2.871 1.00 71.12 C ATOM 26 O ARG A 2 5.576 -1.904 -4.053 1.00 5.42 O ATOM 27 CB ARG A 2 3.727 -3.864 -2.847 1.00 63.44 C ATOM 28 CG ARG A 2 2.605 -4.519 -2.059 1.00 11.24 C ATOM 29 CD ARG A 2 3.134 -5.603 -1.132 1.00 55.15 C ATOM 30 NE ARG A 2 2.191 -6.709 -0.991 1.00 71.40 N ATOM 31 CZ ARG A 2 2.412 -7.769 -0.221 1.00 60.35 C ATOM 32 NH1 ARG A 2 3.538 -7.866 0.473 1.00 55.44 N ATOM 33 NH2 ARG A 2 1.506 -8.736 -0.145 1.00 11.43 N ATOM 0 H ARG A 2 2.748 -1.527 -2.755 1.00 65.33 H new ATOM 0 HA ARG A 2 4.667 -2.998 -1.119 1.00 54.33 H new ATOM 0 HB2 ARG A 2 3.334 -3.519 -3.804 1.00 63.44 H new ATOM 0 HB3 ARG A 2 4.490 -4.611 -3.066 1.00 63.44 H new ATOM 0 HG2 ARG A 2 2.080 -3.763 -1.475 1.00 11.24 H new ATOM 0 HG3 ARG A 2 1.879 -4.950 -2.748 1.00 11.24 H new ATOM 0 HD2 ARG A 2 4.081 -5.981 -1.518 1.00 55.15 H new ATOM 0 HD3 ARG A 2 3.339 -5.174 -0.151 1.00 55.15 H new ATOM 0 HE ARG A 2 1.315 -6.665 -1.512 1.00 71.40 H new ATOM 0 HH11 ARG A 2 4.237 -7.126 0.417 1.00 55.44 H new ATOM 0 HH12 ARG A 2 3.705 -8.681 1.063 1.00 55.44 H new ATOM 0 HH21 ARG A 2 0.639 -8.666 -0.678 1.00 11.43 H new ATOM 0 HH22 ARG A 2 1.677 -9.549 0.446 1.00 11.43 H new ATOM 47 N ILE A 3 6.765 -2.256 -2.175 1.00 4.02 N ATOM 48 CA ILE A 3 8.034 -1.859 -2.773 1.00 71.12 C ATOM 49 C ILE A 3 8.838 -3.077 -3.216 1.00 32.02 C ATOM 50 O ILE A 3 9.935 -2.946 -3.758 1.00 24.41 O ATOM 51 CB ILE A 3 8.882 -1.026 -1.794 1.00 62.30 C ATOM 52 CG1 ILE A 3 8.700 -1.539 -0.364 1.00 12.31 C ATOM 53 CG2 ILE A 3 8.507 0.445 -1.887 1.00 52.12 C ATOM 54 CD1 ILE A 3 9.028 -3.006 -0.202 1.00 34.55 C ATOM 0 H ILE A 3 6.829 -2.535 -1.196 1.00 4.02 H new ATOM 0 HA ILE A 3 7.795 -1.248 -3.644 1.00 71.12 H new ATOM 0 HB ILE A 3 9.932 -1.130 -2.066 1.00 62.30 H new ATOM 0 HG12 ILE A 3 9.334 -0.957 0.305 1.00 12.31 H new ATOM 0 HG13 ILE A 3 7.669 -1.369 -0.054 1.00 12.31 H new ATOM 0 HG21 ILE A 3 9.115 1.020 -1.189 1.00 52.12 H new ATOM 0 HG22 ILE A 3 8.683 0.802 -2.902 1.00 52.12 H new ATOM 0 HG23 ILE A 3 7.453 0.568 -1.637 1.00 52.12 H new ATOM 0 HD11 ILE A 3 8.876 -3.300 0.837 1.00 34.55 H new ATOM 0 HD12 ILE A 3 8.377 -3.598 -0.845 1.00 34.55 H new ATOM 0 HD13 ILE A 3 10.068 -3.179 -0.480 1.00 34.55 H new ATOM 66 N VAL A 4 8.283 -4.262 -2.983 1.00 30.25 N ATOM 67 CA VAL A 4 8.946 -5.505 -3.360 1.00 5.53 C ATOM 68 C VAL A 4 9.092 -5.612 -4.873 1.00 45.14 C ATOM 69 O VAL A 4 10.032 -6.230 -5.373 1.00 72.23 O ATOM 70 CB VAL A 4 8.175 -6.733 -2.841 1.00 2.31 C ATOM 71 CG1 VAL A 4 7.982 -6.645 -1.335 1.00 14.33 C ATOM 72 CG2 VAL A 4 6.837 -6.860 -3.552 1.00 73.22 C ATOM 0 H VAL A 4 7.375 -4.388 -2.535 1.00 30.25 H new ATOM 0 HA VAL A 4 9.935 -5.487 -2.903 1.00 5.53 H new ATOM 0 HB VAL A 4 8.761 -7.627 -3.056 1.00 2.31 H new ATOM 0 HG11 VAL A 4 7.435 -7.521 -0.986 1.00 14.33 H new ATOM 0 HG12 VAL A 4 8.955 -6.606 -0.845 1.00 14.33 H new ATOM 0 HG13 VAL A 4 7.417 -5.745 -1.093 1.00 14.33 H new ATOM 0 HG21 VAL A 4 6.305 -7.733 -3.173 1.00 73.22 H new ATOM 0 HG22 VAL A 4 6.242 -5.965 -3.370 1.00 73.22 H new ATOM 0 HG23 VAL A 4 7.004 -6.973 -4.623 1.00 73.22 H new ATOM 82 N GLN A 5 8.157 -5.005 -5.597 1.00 61.41 N ATOM 83 CA GLN A 5 8.182 -5.033 -7.055 1.00 20.33 C ATOM 84 C GLN A 5 9.407 -4.301 -7.592 1.00 51.34 C ATOM 85 O GLN A 5 9.853 -4.556 -8.711 1.00 42.41 O ATOM 86 CB GLN A 5 6.908 -4.404 -7.620 1.00 13.42 C ATOM 87 CG GLN A 5 6.667 -2.981 -7.140 1.00 23.43 C ATOM 88 CD GLN A 5 5.382 -2.391 -7.685 1.00 10.21 C ATOM 89 OE1 GLN A 5 4.576 -1.834 -6.939 1.00 74.12 O ATOM 90 NE2 GLN A 5 5.184 -2.509 -8.993 1.00 11.04 N ATOM 0 H GLN A 5 7.373 -4.488 -5.198 1.00 61.41 H new ATOM 0 HA GLN A 5 8.236 -6.074 -7.373 1.00 20.33 H new ATOM 0 HB2 GLN A 5 6.963 -4.407 -8.709 1.00 13.42 H new ATOM 0 HB3 GLN A 5 6.054 -5.022 -7.343 1.00 13.42 H new ATOM 0 HG2 GLN A 5 6.634 -2.970 -6.051 1.00 23.43 H new ATOM 0 HG3 GLN A 5 7.506 -2.353 -7.440 1.00 23.43 H new ATOM 0 HE21 GLN A 5 5.879 -2.978 -9.574 1.00 11.04 H new ATOM 0 HE22 GLN A 5 4.337 -2.130 -9.417 1.00 11.04 H new ATOM 99 N ARG A 6 9.946 -3.390 -6.789 1.00 14.25 N ATOM 100 CA ARG A 6 11.118 -2.619 -7.185 1.00 20.05 C ATOM 101 C ARG A 6 12.387 -3.457 -7.059 1.00 41.05 C ATOM 102 O ARG A 6 13.224 -3.471 -7.962 1.00 64.53 O ATOM 103 CB ARG A 6 11.240 -1.359 -6.326 1.00 52.53 C ATOM 104 CG ARG A 6 10.508 -0.157 -6.902 1.00 32.04 C ATOM 105 CD ARG A 6 9.001 -0.302 -6.759 1.00 32.11 C ATOM 106 NE ARG A 6 8.311 -0.134 -8.035 1.00 45.04 N ATOM 107 CZ ARG A 6 7.029 0.194 -8.140 1.00 54.51 C ATOM 108 NH1 ARG A 6 6.300 0.389 -7.050 1.00 13.40 N ATOM 109 NH2 ARG A 6 6.473 0.329 -9.337 1.00 54.04 N ATOM 0 H ARG A 6 9.589 -3.168 -5.860 1.00 14.25 H new ATOM 0 HA ARG A 6 10.996 -2.329 -8.229 1.00 20.05 H new ATOM 0 HB2 ARG A 6 10.849 -1.569 -5.330 1.00 52.53 H new ATOM 0 HB3 ARG A 6 12.295 -1.110 -6.209 1.00 52.53 H new ATOM 0 HG2 ARG A 6 10.837 0.749 -6.393 1.00 32.04 H new ATOM 0 HG3 ARG A 6 10.765 -0.043 -7.955 1.00 32.04 H new ATOM 0 HD2 ARG A 6 8.769 -1.285 -6.348 1.00 32.11 H new ATOM 0 HD3 ARG A 6 8.632 0.436 -6.047 1.00 32.11 H new ATOM 0 HE ARG A 6 8.844 -0.277 -8.893 1.00 45.04 H new ATOM 0 HH11 ARG A 6 6.724 0.287 -6.128 1.00 13.40 H new ATOM 0 HH12 ARG A 6 5.315 0.641 -7.133 1.00 13.40 H new ATOM 0 HH21 ARG A 6 7.031 0.181 -10.178 1.00 54.04 H new ATOM 0 HH22 ARG A 6 5.488 0.581 -9.416 1.00 54.04 H new ATOM 123 N ILE A 7 12.522 -4.152 -5.935 1.00 63.44 N ATOM 124 CA ILE A 7 13.688 -4.993 -5.693 1.00 45.31 C ATOM 125 C ILE A 7 13.620 -6.277 -6.512 1.00 64.03 C ATOM 126 O ILE A 7 14.543 -6.599 -7.261 1.00 41.11 O ATOM 127 CB ILE A 7 13.822 -5.355 -4.202 1.00 54.50 C ATOM 128 CG1 ILE A 7 14.036 -4.091 -3.365 1.00 74.44 C ATOM 129 CG2 ILE A 7 14.967 -6.334 -3.995 1.00 3.10 C ATOM 130 CD1 ILE A 7 12.751 -3.369 -3.022 1.00 25.50 C ATOM 0 H ILE A 7 11.839 -4.150 -5.178 1.00 63.44 H new ATOM 0 HA ILE A 7 14.561 -4.416 -5.998 1.00 45.31 H new ATOM 0 HB ILE A 7 12.898 -5.833 -3.875 1.00 54.50 H new ATOM 0 HG12 ILE A 7 14.550 -4.359 -2.442 1.00 74.44 H new ATOM 0 HG13 ILE A 7 14.691 -3.411 -3.909 1.00 74.44 H new ATOM 0 HG21 ILE A 7 15.049 -6.580 -2.936 1.00 3.10 H new ATOM 0 HG22 ILE A 7 14.776 -7.243 -4.565 1.00 3.10 H new ATOM 0 HG23 ILE A 7 15.899 -5.882 -4.335 1.00 3.10 H new ATOM 0 HD11 ILE A 7 12.978 -2.484 -2.428 1.00 25.50 H new ATOM 0 HD12 ILE A 7 12.245 -3.070 -3.940 1.00 25.50 H new ATOM 0 HD13 ILE A 7 12.102 -4.033 -2.450 1.00 25.50 H new ATOM 142 N LYS A 8 12.520 -7.007 -6.367 1.00 21.54 N ATOM 143 CA LYS A 8 12.328 -8.256 -7.095 1.00 20.13 C ATOM 144 C LYS A 8 12.569 -8.058 -8.588 1.00 5.13 C ATOM 145 O LYS A 8 13.025 -8.969 -9.279 1.00 32.42 O ATOM 146 CB LYS A 8 10.914 -8.793 -6.863 1.00 31.22 C ATOM 147 CG LYS A 8 9.846 -8.054 -7.650 1.00 12.11 C ATOM 148 CD LYS A 8 9.576 -8.722 -8.988 1.00 32.35 C ATOM 149 CE LYS A 8 8.441 -9.731 -8.888 1.00 3.51 C ATOM 150 NZ LYS A 8 8.517 -10.758 -9.963 1.00 34.31 N ATOM 0 H LYS A 8 11.747 -6.755 -5.751 1.00 21.54 H new ATOM 0 HA LYS A 8 13.051 -8.980 -6.721 1.00 20.13 H new ATOM 0 HB2 LYS A 8 10.887 -9.849 -7.132 1.00 31.22 H new ATOM 0 HB3 LYS A 8 10.680 -8.729 -5.800 1.00 31.22 H new ATOM 0 HG2 LYS A 8 8.925 -8.017 -7.069 1.00 12.11 H new ATOM 0 HG3 LYS A 8 10.161 -7.024 -7.814 1.00 12.11 H new ATOM 0 HD2 LYS A 8 9.326 -7.964 -9.731 1.00 32.35 H new ATOM 0 HD3 LYS A 8 10.480 -9.223 -9.335 1.00 32.35 H new ATOM 0 HE2 LYS A 8 8.475 -10.221 -7.915 1.00 3.51 H new ATOM 0 HE3 LYS A 8 7.485 -9.210 -8.950 1.00 3.51 H new ATOM 0 HZ1 LYS A 8 7.727 -11.427 -9.861 1.00 34.31 H new ATOM 0 HZ2 LYS A 8 8.459 -10.293 -10.892 1.00 34.31 H new ATOM 0 HZ3 LYS A 8 9.418 -11.272 -9.889 1.00 34.31 H new ATOM 164 N ASP A 9 12.263 -6.862 -9.078 1.00 61.02 N ATOM 165 CA ASP A 9 12.449 -6.544 -10.489 1.00 44.31 C ATOM 166 C ASP A 9 13.855 -6.007 -10.744 1.00 74.32 C ATOM 167 O ASP A 9 14.395 -6.149 -11.841 1.00 70.42 O ATOM 168 CB ASP A 9 11.409 -5.520 -10.945 1.00 13.44 C ATOM 169 CG ASP A 9 11.414 -5.318 -12.447 1.00 74.42 C ATOM 170 OD1 ASP A 9 10.944 -6.223 -13.169 1.00 22.30 O ATOM 171 OD2 ASP A 9 11.886 -4.256 -12.901 1.00 51.44 O ATOM 0 H ASP A 9 11.885 -6.097 -8.519 1.00 61.02 H new ATOM 0 HA ASP A 9 12.320 -7.462 -11.063 1.00 44.31 H new ATOM 0 HB2 ASP A 9 10.419 -5.847 -10.629 1.00 13.44 H new ATOM 0 HB3 ASP A 9 11.602 -4.567 -10.453 1.00 13.44 H new ATOM 176 N PHE A 10 14.441 -5.389 -9.724 1.00 73.31 N ATOM 177 CA PHE A 10 15.782 -4.829 -9.838 1.00 63.42 C ATOM 178 C PHE A 10 16.796 -5.914 -10.190 1.00 62.11 C ATOM 179 O PHE A 10 17.492 -5.825 -11.203 1.00 10.14 O ATOM 180 CB PHE A 10 16.185 -4.144 -8.531 1.00 32.13 C ATOM 181 CG PHE A 10 16.385 -2.662 -8.668 1.00 3.12 C ATOM 182 CD1 PHE A 10 17.519 -2.053 -8.155 1.00 43.53 C ATOM 183 CD2 PHE A 10 15.440 -1.878 -9.310 1.00 22.03 C ATOM 184 CE1 PHE A 10 17.706 -0.689 -8.279 1.00 53.25 C ATOM 185 CE2 PHE A 10 15.621 -0.514 -9.437 1.00 44.33 C ATOM 186 CZ PHE A 10 16.756 0.081 -8.922 1.00 43.43 C ATOM 0 H PHE A 10 14.008 -5.263 -8.809 1.00 73.31 H new ATOM 0 HA PHE A 10 15.773 -4.090 -10.639 1.00 63.42 H new ATOM 0 HB2 PHE A 10 15.417 -4.331 -7.780 1.00 32.13 H new ATOM 0 HB3 PHE A 10 17.107 -4.595 -8.163 1.00 32.13 H new ATOM 0 HD1 PHE A 10 18.265 -2.651 -7.653 1.00 43.53 H new ATOM 0 HD2 PHE A 10 14.551 -2.338 -9.716 1.00 22.03 H new ATOM 0 HE1 PHE A 10 18.594 -0.226 -7.874 1.00 53.25 H new ATOM 0 HE2 PHE A 10 14.876 0.086 -9.938 1.00 44.33 H new ATOM 0 HZ PHE A 10 16.901 1.147 -9.022 1.00 43.43 H new ATOM 196 N LEU A 11 16.875 -6.938 -9.347 1.00 52.21 N ATOM 197 CA LEU A 11 17.804 -8.041 -9.567 1.00 53.24 C ATOM 198 C LEU A 11 17.329 -8.933 -10.710 1.00 14.03 C ATOM 199 O LEU A 11 16.192 -8.819 -11.168 1.00 34.03 O ATOM 200 CB LEU A 11 17.957 -8.867 -8.289 1.00 60.44 C ATOM 201 CG LEU A 11 16.883 -9.928 -8.043 1.00 2.40 C ATOM 202 CD1 LEU A 11 17.247 -10.787 -6.842 1.00 40.21 C ATOM 203 CD2 LEU A 11 15.524 -9.273 -7.841 1.00 22.42 C ATOM 0 H LEU A 11 16.307 -7.027 -8.505 1.00 52.21 H new ATOM 0 HA LEU A 11 18.772 -7.620 -9.838 1.00 53.24 H new ATOM 0 HB2 LEU A 11 18.928 -9.361 -8.314 1.00 60.44 H new ATOM 0 HB3 LEU A 11 17.967 -8.185 -7.439 1.00 60.44 H new ATOM 0 HG LEU A 11 16.827 -10.572 -8.920 1.00 2.40 H new ATOM 0 HD11 LEU A 11 16.472 -11.536 -6.682 1.00 40.21 H new ATOM 0 HD12 LEU A 11 18.200 -11.284 -7.026 1.00 40.21 H new ATOM 0 HD13 LEU A 11 17.331 -10.157 -5.956 1.00 40.21 H new ATOM 0 HD21 LEU A 11 14.772 -10.042 -7.667 1.00 22.42 H new ATOM 0 HD22 LEU A 11 15.566 -8.606 -6.980 1.00 22.42 H new ATOM 0 HD23 LEU A 11 15.260 -8.701 -8.731 1.00 22.42 H new ATOM 215 N ARG A 12 18.206 -9.822 -11.164 1.00 1.14 N ATOM 216 CA ARG A 12 17.876 -10.734 -12.252 1.00 31.54 C ATOM 217 C ARG A 12 17.377 -12.070 -11.708 1.00 61.33 C ATOM 218 O ARG A 12 17.977 -12.645 -10.800 1.00 64.11 O ATOM 219 CB ARG A 12 19.097 -10.959 -13.146 1.00 32.25 C ATOM 220 CG ARG A 12 19.437 -9.766 -14.023 1.00 41.21 C ATOM 221 CD ARG A 12 18.609 -9.758 -15.298 1.00 53.14 C ATOM 222 NE ARG A 12 19.129 -10.690 -16.295 1.00 31.43 N ATOM 223 CZ ARG A 12 18.704 -10.734 -17.553 1.00 24.03 C ATOM 224 NH1 ARG A 12 17.758 -9.902 -17.966 1.00 23.12 N ATOM 225 NH2 ARG A 12 19.227 -11.611 -18.400 1.00 51.04 N ATOM 0 H ARG A 12 19.151 -9.930 -10.795 1.00 1.14 H new ATOM 0 HA ARG A 12 17.080 -10.281 -12.844 1.00 31.54 H new ATOM 0 HB2 ARG A 12 19.957 -11.195 -12.519 1.00 32.25 H new ATOM 0 HB3 ARG A 12 18.917 -11.827 -13.781 1.00 32.25 H new ATOM 0 HG2 ARG A 12 19.262 -8.844 -13.469 1.00 41.21 H new ATOM 0 HG3 ARG A 12 20.497 -9.790 -14.276 1.00 41.21 H new ATOM 0 HD2 ARG A 12 17.577 -10.019 -15.062 1.00 53.14 H new ATOM 0 HD3 ARG A 12 18.596 -8.751 -15.715 1.00 53.14 H new ATOM 0 HE ARG A 12 19.859 -11.343 -16.010 1.00 31.43 H new ATOM 0 HH11 ARG A 12 17.355 -9.226 -17.317 1.00 23.12 H new ATOM 0 HH12 ARG A 12 17.434 -9.938 -18.932 1.00 23.12 H new ATOM 0 HH21 ARG A 12 19.956 -12.252 -18.085 1.00 51.04 H new ATOM 0 HH22 ARG A 12 18.900 -11.645 -19.366 1.00 51.04 H new TER 239 ARG A 12