USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 137 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 PHE N :NH3+ -140:sc= 0.316 (180deg=0.00457) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0104 (180deg=-0.161) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.312 -0.811 -0.173 1.00 12.33 N ATOM 2 CA PHE A 1 2.135 -0.654 -1.366 1.00 61.10 C ATOM 3 C PHE A 1 3.525 -0.138 -1.004 1.00 71.51 C ATOM 4 O PHE A 1 3.790 0.209 0.147 1.00 25.25 O ATOM 5 CB PHE A 1 1.464 0.304 -2.352 1.00 41.22 C ATOM 6 CG PHE A 1 1.363 1.714 -1.844 1.00 22.12 C ATOM 7 CD1 PHE A 1 2.435 2.585 -1.960 1.00 34.31 C ATOM 8 CD2 PHE A 1 0.197 2.168 -1.249 1.00 40.01 C ATOM 9 CE1 PHE A 1 2.345 3.883 -1.493 1.00 71.24 C ATOM 10 CE2 PHE A 1 0.101 3.465 -0.781 1.00 64.02 C ATOM 11 CZ PHE A 1 1.177 4.323 -0.902 1.00 70.03 C ATOM 0 H1 PHE A 1 0.750 -1.682 -0.251 1.00 12.33 H new ATOM 0 H2 PHE A 1 1.924 -0.868 0.666 1.00 12.33 H new ATOM 0 H3 PHE A 1 0.674 0.005 -0.081 1.00 12.33 H new ATOM 0 HA PHE A 1 2.241 -1.632 -1.835 1.00 61.10 H new ATOM 0 HB2 PHE A 1 2.025 0.302 -3.287 1.00 41.22 H new ATOM 0 HB3 PHE A 1 0.464 -0.064 -2.580 1.00 41.22 H new ATOM 0 HD1 PHE A 1 3.351 2.246 -2.421 1.00 34.31 H new ATOM 0 HD2 PHE A 1 -0.646 1.501 -1.150 1.00 40.01 H new ATOM 0 HE1 PHE A 1 3.187 4.552 -1.590 1.00 71.24 H new ATOM 0 HE2 PHE A 1 -0.814 3.807 -0.321 1.00 64.02 H new ATOM 0 HZ PHE A 1 1.105 5.336 -0.535 1.00 70.03 H new ATOM 21 N LEU A 2 4.408 -0.092 -1.995 1.00 5.00 N ATOM 22 CA LEU A 2 5.772 0.381 -1.782 1.00 62.45 C ATOM 23 C LEU A 2 6.060 1.613 -2.634 1.00 65.32 C ATOM 24 O LEU A 2 5.398 1.872 -3.639 1.00 63.33 O ATOM 25 CB LEU A 2 6.774 -0.727 -2.112 1.00 60.34 C ATOM 26 CG LEU A 2 7.014 -1.764 -1.015 1.00 34.44 C ATOM 27 CD1 LEU A 2 7.584 -1.102 0.230 1.00 61.21 C ATOM 28 CD2 LEU A 2 5.723 -2.500 -0.685 1.00 71.34 C ATOM 0 H LEU A 2 4.205 -0.376 -2.953 1.00 5.00 H new ATOM 0 HA LEU A 2 5.876 0.656 -0.732 1.00 62.45 H new ATOM 0 HB2 LEU A 2 6.429 -1.247 -3.006 1.00 60.34 H new ATOM 0 HB3 LEU A 2 7.729 -0.264 -2.361 1.00 60.34 H new ATOM 0 HG LEU A 2 7.740 -2.490 -1.381 1.00 34.44 H new ATOM 0 HD11 LEU A 2 7.748 -1.856 1.000 1.00 61.21 H new ATOM 0 HD12 LEU A 2 8.531 -0.621 -0.015 1.00 61.21 H new ATOM 0 HD13 LEU A 2 6.882 -0.354 0.598 1.00 61.21 H new ATOM 0 HD21 LEU A 2 5.913 -3.234 0.098 1.00 71.34 H new ATOM 0 HD22 LEU A 2 4.975 -1.786 -0.339 1.00 71.34 H new ATOM 0 HD23 LEU A 2 5.355 -3.007 -1.577 1.00 71.34 H new ATOM 40 N PRO A 3 7.074 2.391 -2.226 1.00 32.23 N ATOM 41 CA PRO A 3 7.475 3.607 -2.939 1.00 10.22 C ATOM 42 C PRO A 3 8.122 3.303 -4.285 1.00 63.15 C ATOM 43 O PRO A 3 7.902 4.013 -5.267 1.00 4.44 O ATOM 44 CB PRO A 3 8.489 4.255 -1.992 1.00 52.04 C ATOM 45 CG PRO A 3 9.035 3.124 -1.191 1.00 10.32 C ATOM 46 CD PRO A 3 7.906 2.143 -1.037 1.00 23.23 C ATOM 0 HA PRO A 3 6.621 4.243 -3.172 1.00 10.22 H new ATOM 0 HB2 PRO A 3 9.277 4.765 -2.545 1.00 52.04 H new ATOM 0 HB3 PRO A 3 8.014 5.000 -1.353 1.00 52.04 H new ATOM 0 HG2 PRO A 3 9.886 2.664 -1.694 1.00 10.32 H new ATOM 0 HG3 PRO A 3 9.388 3.469 -0.219 1.00 10.32 H new ATOM 0 HD2 PRO A 3 8.268 1.115 -1.007 1.00 23.23 H new ATOM 0 HD3 PRO A 3 7.350 2.312 -0.115 1.00 23.23 H new ATOM 54 N LYS A 4 8.921 2.242 -4.326 1.00 43.14 N ATOM 55 CA LYS A 4 9.600 1.842 -5.553 1.00 70.42 C ATOM 56 C LYS A 4 8.593 1.433 -6.623 1.00 70.53 C ATOM 57 O LYS A 4 8.667 1.889 -7.765 1.00 34.13 O ATOM 58 CB LYS A 4 10.562 0.685 -5.274 1.00 32.51 C ATOM 59 CG LYS A 4 11.764 1.082 -4.435 1.00 32.25 C ATOM 60 CD LYS A 4 12.805 1.815 -5.264 1.00 20.15 C ATOM 61 CE LYS A 4 13.652 0.848 -6.077 1.00 33.11 C ATOM 62 NZ LYS A 4 14.563 1.562 -7.013 1.00 63.45 N ATOM 0 H LYS A 4 9.114 1.643 -3.523 1.00 43.14 H new ATOM 0 HA LYS A 4 10.167 2.697 -5.920 1.00 70.42 H new ATOM 0 HB2 LYS A 4 10.021 -0.112 -4.764 1.00 32.51 H new ATOM 0 HB3 LYS A 4 10.911 0.277 -6.223 1.00 32.51 H new ATOM 0 HG2 LYS A 4 11.440 1.718 -3.611 1.00 32.25 H new ATOM 0 HG3 LYS A 4 12.211 0.191 -3.993 1.00 32.25 H new ATOM 0 HD2 LYS A 4 12.309 2.518 -5.934 1.00 20.15 H new ATOM 0 HD3 LYS A 4 13.448 2.400 -4.607 1.00 20.15 H new ATOM 0 HE2 LYS A 4 14.239 0.225 -5.403 1.00 33.11 H new ATOM 0 HE3 LYS A 4 13.001 0.181 -6.642 1.00 33.11 H new ATOM 0 HZ1 LYS A 4 15.123 0.869 -7.549 1.00 63.45 H new ATOM 0 HZ2 LYS A 4 14.001 2.137 -7.673 1.00 63.45 H new ATOM 0 HZ3 LYS A 4 15.202 2.179 -6.472 1.00 63.45 H new ATOM 76 N ILE A 5 7.653 0.572 -6.247 1.00 24.21 N ATOM 77 CA ILE A 5 6.631 0.104 -7.174 1.00 54.33 C ATOM 78 C ILE A 5 5.635 1.213 -7.500 1.00 25.12 C ATOM 79 O ILE A 5 5.134 1.302 -8.621 1.00 54.32 O ATOM 80 CB ILE A 5 5.866 -1.106 -6.606 1.00 1.20 C ATOM 81 CG1 ILE A 5 5.217 -0.744 -5.269 1.00 32.25 C ATOM 82 CG2 ILE A 5 6.802 -2.294 -6.443 1.00 33.34 C ATOM 83 CD1 ILE A 5 3.792 -0.255 -5.401 1.00 74.14 C ATOM 0 H ILE A 5 7.578 0.185 -5.306 1.00 24.21 H new ATOM 0 HA ILE A 5 7.147 -0.198 -8.085 1.00 54.33 H new ATOM 0 HB ILE A 5 5.079 -1.382 -7.307 1.00 1.20 H new ATOM 0 HG12 ILE A 5 5.234 -1.618 -4.618 1.00 32.25 H new ATOM 0 HG13 ILE A 5 5.814 0.027 -4.782 1.00 32.25 H new ATOM 0 HG21 ILE A 5 6.247 -3.142 -6.041 1.00 33.34 H new ATOM 0 HG22 ILE A 5 7.222 -2.562 -7.413 1.00 33.34 H new ATOM 0 HG23 ILE A 5 7.609 -2.031 -5.759 1.00 33.34 H new ATOM 0 HD11 ILE A 5 3.396 -0.017 -4.414 1.00 74.14 H new ATOM 0 HD12 ILE A 5 3.770 0.638 -6.026 1.00 74.14 H new ATOM 0 HD13 ILE A 5 3.181 -1.033 -5.859 1.00 74.14 H new ATOM 95 N LEU A 6 5.355 2.057 -6.513 1.00 43.11 N ATOM 96 CA LEU A 6 4.421 3.163 -6.694 1.00 60.33 C ATOM 97 C LEU A 6 5.000 4.217 -7.633 1.00 20.33 C ATOM 98 O LEU A 6 4.362 4.610 -8.609 1.00 41.23 O ATOM 99 CB LEU A 6 4.082 3.797 -5.344 1.00 23.40 C ATOM 100 CG LEU A 6 3.503 5.211 -5.393 1.00 21.12 C ATOM 101 CD1 LEU A 6 2.214 5.232 -6.199 1.00 13.11 C ATOM 102 CD2 LEU A 6 3.263 5.738 -3.986 1.00 22.25 C ATOM 0 H LEU A 6 5.761 1.997 -5.579 1.00 43.11 H new ATOM 0 HA LEU A 6 3.509 2.766 -7.141 1.00 60.33 H new ATOM 0 HB2 LEU A 6 3.369 3.152 -4.831 1.00 23.40 H new ATOM 0 HB3 LEU A 6 4.987 3.818 -4.737 1.00 23.40 H new ATOM 0 HG LEU A 6 4.226 5.862 -5.885 1.00 21.12 H new ATOM 0 HD11 LEU A 6 1.816 6.247 -6.223 1.00 13.11 H new ATOM 0 HD12 LEU A 6 2.416 4.897 -7.217 1.00 13.11 H new ATOM 0 HD13 LEU A 6 1.485 4.567 -5.736 1.00 13.11 H new ATOM 0 HD21 LEU A 6 2.851 6.746 -4.040 1.00 22.25 H new ATOM 0 HD22 LEU A 6 2.560 5.086 -3.468 1.00 22.25 H new ATOM 0 HD23 LEU A 6 4.206 5.761 -3.440 1.00 22.25 H new ATOM 114 N ARG A 7 6.213 4.668 -7.331 1.00 0.12 N ATOM 115 CA ARG A 7 6.879 5.675 -8.148 1.00 14.51 C ATOM 116 C ARG A 7 6.863 5.278 -9.621 1.00 54.10 C ATOM 117 O ARG A 7 6.751 6.129 -10.504 1.00 34.11 O ATOM 118 CB ARG A 7 8.321 5.873 -7.678 1.00 32.15 C ATOM 119 CG ARG A 7 8.927 7.198 -8.111 1.00 71.42 C ATOM 120 CD ARG A 7 8.383 8.355 -7.288 1.00 62.02 C ATOM 121 NE ARG A 7 9.242 9.534 -7.367 1.00 21.40 N ATOM 122 CZ ARG A 7 9.183 10.545 -6.508 1.00 34.02 C ATOM 123 NH1 ARG A 7 8.310 10.521 -5.510 1.00 53.11 N ATOM 124 NH2 ARG A 7 9.998 11.583 -6.646 1.00 33.15 N ATOM 0 H ARG A 7 6.755 4.352 -6.527 1.00 0.12 H new ATOM 0 HA ARG A 7 6.336 6.613 -8.036 1.00 14.51 H new ATOM 0 HB2 ARG A 7 8.352 5.807 -6.590 1.00 32.15 H new ATOM 0 HB3 ARG A 7 8.935 5.059 -8.064 1.00 32.15 H new ATOM 0 HG2 ARG A 7 10.011 7.155 -8.007 1.00 71.42 H new ATOM 0 HG3 ARG A 7 8.714 7.369 -9.166 1.00 71.42 H new ATOM 0 HD2 ARG A 7 7.383 8.611 -7.639 1.00 62.02 H new ATOM 0 HD3 ARG A 7 8.286 8.046 -6.247 1.00 62.02 H new ATOM 0 HE ARG A 7 9.924 9.583 -8.123 1.00 21.40 H new ATOM 0 HH11 ARG A 7 7.682 9.725 -5.401 1.00 53.11 H new ATOM 0 HH12 ARG A 7 8.267 11.299 -4.852 1.00 53.11 H new ATOM 0 HH21 ARG A 7 10.671 11.605 -7.412 1.00 33.15 H new ATOM 0 HH22 ARG A 7 9.952 12.359 -5.986 1.00 33.15 H new ATOM 138 N LYS A 8 6.976 3.980 -9.879 1.00 71.34 N ATOM 139 CA LYS A 8 6.974 3.468 -11.245 1.00 31.34 C ATOM 140 C LYS A 8 5.804 4.040 -12.039 1.00 0.23 C ATOM 141 O LYS A 8 5.976 4.508 -13.165 1.00 30.52 O ATOM 142 CB LYS A 8 6.900 1.939 -11.238 1.00 1.21 C ATOM 143 CG LYS A 8 7.358 1.302 -12.539 1.00 3.45 C ATOM 144 CD LYS A 8 6.927 -0.152 -12.630 1.00 0.23 C ATOM 145 CE LYS A 8 7.847 -1.057 -11.825 1.00 34.42 C ATOM 146 NZ LYS A 8 9.178 -1.213 -12.473 1.00 61.22 N ATOM 0 H LYS A 8 7.070 3.263 -9.160 1.00 71.34 H new ATOM 0 HA LYS A 8 7.902 3.779 -11.724 1.00 31.34 H new ATOM 0 HB2 LYS A 8 7.513 1.558 -10.421 1.00 1.21 H new ATOM 0 HB3 LYS A 8 5.873 1.634 -11.036 1.00 1.21 H new ATOM 0 HG2 LYS A 8 6.947 1.858 -13.382 1.00 3.45 H new ATOM 0 HG3 LYS A 8 8.444 1.366 -12.614 1.00 3.45 H new ATOM 0 HD2 LYS A 8 5.905 -0.253 -12.265 1.00 0.23 H new ATOM 0 HD3 LYS A 8 6.926 -0.468 -13.673 1.00 0.23 H new ATOM 0 HE2 LYS A 8 7.977 -0.645 -10.824 1.00 34.42 H new ATOM 0 HE3 LYS A 8 7.383 -2.036 -11.709 1.00 34.42 H new ATOM 0 HZ1 LYS A 8 9.686 -2.008 -12.035 1.00 61.22 H new ATOM 0 HZ2 LYS A 8 9.050 -1.401 -13.488 1.00 61.22 H new ATOM 0 HZ3 LYS A 8 9.729 -0.340 -12.349 1.00 61.22 H new ATOM 160 N ILE A 9 4.616 4.002 -11.444 1.00 63.54 N ATOM 161 CA ILE A 9 3.419 4.519 -12.096 1.00 25.01 C ATOM 162 C ILE A 9 3.434 6.043 -12.142 1.00 41.12 C ATOM 163 O ILE A 9 2.974 6.650 -13.109 1.00 51.13 O ATOM 164 CB ILE A 9 2.140 4.051 -11.378 1.00 22.45 C ATOM 165 CG1 ILE A 9 2.067 2.522 -11.364 1.00 50.43 C ATOM 166 CG2 ILE A 9 0.909 4.640 -12.050 1.00 62.51 C ATOM 167 CD1 ILE A 9 2.776 1.894 -10.185 1.00 73.31 C ATOM 0 H ILE A 9 4.457 3.619 -10.512 1.00 63.54 H new ATOM 0 HA ILE A 9 3.419 4.127 -13.113 1.00 25.01 H new ATOM 0 HB ILE A 9 2.170 4.404 -10.347 1.00 22.45 H new ATOM 0 HG12 ILE A 9 1.021 2.216 -11.353 1.00 50.43 H new ATOM 0 HG13 ILE A 9 2.502 2.137 -12.286 1.00 50.43 H new ATOM 0 HG21 ILE A 9 0.013 4.300 -11.531 1.00 62.51 H new ATOM 0 HG22 ILE A 9 0.959 5.728 -12.012 1.00 62.51 H new ATOM 0 HG23 ILE A 9 0.871 4.315 -13.090 1.00 62.51 H new ATOM 0 HD11 ILE A 9 2.683 0.809 -10.240 1.00 73.31 H new ATOM 0 HD12 ILE A 9 3.830 2.169 -10.206 1.00 73.31 H new ATOM 0 HD13 ILE A 9 2.326 2.250 -9.258 1.00 73.31 H new ATOM 179 N VAL A 10 3.968 6.657 -11.091 1.00 33.55 N ATOM 180 CA VAL A 10 4.046 8.110 -11.012 1.00 14.32 C ATOM 181 C VAL A 10 4.885 8.678 -12.151 1.00 2.24 C ATOM 182 O VAL A 10 4.452 9.584 -12.863 1.00 74.53 O ATOM 183 CB VAL A 10 4.645 8.568 -9.669 1.00 10.31 C ATOM 184 CG1 VAL A 10 4.618 10.085 -9.562 1.00 2.43 C ATOM 185 CG2 VAL A 10 3.898 7.930 -8.507 1.00 42.33 C ATOM 0 H VAL A 10 4.353 6.170 -10.282 1.00 33.55 H new ATOM 0 HA VAL A 10 3.026 8.487 -11.093 1.00 14.32 H new ATOM 0 HB VAL A 10 5.684 8.243 -9.625 1.00 10.31 H new ATOM 0 HG11 VAL A 10 5.045 10.390 -8.607 1.00 2.43 H new ATOM 0 HG12 VAL A 10 5.201 10.518 -10.375 1.00 2.43 H new ATOM 0 HG13 VAL A 10 3.588 10.436 -9.628 1.00 2.43 H new ATOM 0 HG21 VAL A 10 4.335 8.265 -7.566 1.00 42.33 H new ATOM 0 HG22 VAL A 10 2.849 8.223 -8.544 1.00 42.33 H new ATOM 0 HG23 VAL A 10 3.975 6.845 -8.577 1.00 42.33 H new ATOM 195 N ARG A 11 6.089 8.140 -12.316 1.00 71.13 N ATOM 196 CA ARG A 11 6.990 8.593 -13.369 1.00 3.44 C ATOM 197 C ARG A 11 6.300 8.557 -14.729 1.00 22.50 C ATOM 198 O ARG A 11 6.280 9.551 -15.453 1.00 43.31 O ATOM 199 CB ARG A 11 8.250 7.725 -13.400 1.00 14.41 C ATOM 200 CG ARG A 11 9.468 8.440 -13.960 1.00 5.53 C ATOM 201 CD ARG A 11 10.541 7.455 -14.396 1.00 22.24 C ATOM 202 NE ARG A 11 10.163 6.735 -15.609 1.00 10.21 N ATOM 203 CZ ARG A 11 10.998 5.964 -16.296 1.00 51.04 C ATOM 204 NH1 ARG A 11 12.251 5.813 -15.892 1.00 25.11 N ATOM 205 NH2 ARG A 11 10.579 5.342 -17.391 1.00 22.41 N ATOM 0 H ARG A 11 6.463 7.390 -11.734 1.00 71.13 H new ATOM 0 HA ARG A 11 7.272 9.623 -13.152 1.00 3.44 H new ATOM 0 HB2 ARG A 11 8.472 7.385 -12.388 1.00 14.41 H new ATOM 0 HB3 ARG A 11 8.054 6.836 -13.999 1.00 14.41 H new ATOM 0 HG2 ARG A 11 9.171 9.056 -14.809 1.00 5.53 H new ATOM 0 HG3 ARG A 11 9.875 9.113 -13.205 1.00 5.53 H new ATOM 0 HD2 ARG A 11 11.475 7.989 -14.568 1.00 22.24 H new ATOM 0 HD3 ARG A 11 10.725 6.741 -13.593 1.00 22.24 H new ATOM 0 HE ARG A 11 9.205 6.829 -15.947 1.00 10.21 H new ATOM 0 HH11 ARG A 11 12.577 6.290 -15.051 1.00 25.11 H new ATOM 0 HH12 ARG A 11 12.890 5.220 -16.422 1.00 25.11 H new ATOM 0 HH21 ARG A 11 9.615 5.456 -17.705 1.00 22.41 H new ATOM 0 HH22 ARG A 11 11.221 4.750 -17.918 1.00 22.41 H new ATOM 219 N ALA A 12 5.736 7.402 -15.069 1.00 40.44 N ATOM 220 CA ALA A 12 5.044 7.236 -16.341 1.00 51.24 C ATOM 221 C ALA A 12 3.892 8.226 -16.473 1.00 14.32 C ATOM 222 O ALA A 12 3.741 8.887 -17.502 1.00 25.05 O ATOM 223 CB ALA A 12 4.535 5.809 -16.483 1.00 0.31 C ATOM 0 H ALA A 12 5.745 6.568 -14.481 1.00 40.44 H new ATOM 0 HA ALA A 12 5.755 7.438 -17.142 1.00 51.24 H new ATOM 0 HB1 ALA A 12 4.020 5.700 -17.438 1.00 0.31 H new ATOM 0 HB2 ALA A 12 5.376 5.117 -16.443 1.00 0.31 H new ATOM 0 HB3 ALA A 12 3.843 5.587 -15.670 1.00 0.31 H new ATOM 229 N LEU A 13 3.080 8.324 -15.426 1.00 53.10 N ATOM 230 CA LEU A 13 1.939 9.234 -15.425 1.00 23.13 C ATOM 231 C LEU A 13 2.384 10.665 -15.706 1.00 44.52 C ATOM 232 O LEU A 13 3.037 11.298 -14.876 1.00 70.01 O ATOM 233 CB LEU A 13 1.212 9.169 -14.081 1.00 35.02 C ATOM 234 CG LEU A 13 0.101 8.124 -13.969 1.00 23.44 C ATOM 235 CD1 LEU A 13 -0.288 7.913 -12.514 1.00 31.53 C ATOM 236 CD2 LEU A 13 -1.109 8.541 -14.791 1.00 60.54 C ATOM 0 H LEU A 13 3.190 7.785 -14.567 1.00 53.10 H new ATOM 0 HA LEU A 13 1.257 8.923 -16.216 1.00 23.13 H new ATOM 0 HB2 LEU A 13 1.948 8.973 -13.301 1.00 35.02 H new ATOM 0 HB3 LEU A 13 0.783 10.150 -13.875 1.00 35.02 H new ATOM 0 HG LEU A 13 0.476 7.180 -14.365 1.00 23.44 H new ATOM 0 HD11 LEU A 13 -1.080 7.166 -12.454 1.00 31.53 H new ATOM 0 HD12 LEU A 13 0.580 7.568 -11.952 1.00 31.53 H new ATOM 0 HD13 LEU A 13 -0.643 8.853 -12.092 1.00 31.53 H new ATOM 0 HD21 LEU A 13 -1.889 7.785 -14.699 1.00 60.54 H new ATOM 0 HD22 LEU A 13 -1.485 9.497 -14.426 1.00 60.54 H new ATOM 0 HD23 LEU A 13 -0.821 8.640 -15.838 1.00 60.54 H new TER 248 LEU A 13