USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -150:sc=-0.00239 (180deg=-1.19) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 4.091 -1.391 -1.939 1.00 10.13 N ATOM 26 CA LEU A 2 5.431 -1.961 -2.022 1.00 62.03 C ATOM 27 C LEU A 2 6.375 -1.027 -2.773 1.00 55.23 C ATOM 28 O LEU A 2 7.549 -1.340 -2.969 1.00 40.34 O ATOM 29 CB LEU A 2 5.385 -3.323 -2.716 1.00 71.43 C ATOM 30 CG LEU A 2 5.426 -3.300 -4.245 1.00 1.24 C ATOM 31 CD1 LEU A 2 5.558 -4.711 -4.797 1.00 0.31 C ATOM 32 CD2 LEU A 2 4.183 -2.621 -4.801 1.00 60.33 C ATOM 0 HA LEU A 2 5.808 -2.089 -1.007 1.00 62.03 H new ATOM 0 HB2 LEU A 2 6.225 -3.919 -2.359 1.00 71.43 H new ATOM 0 HB3 LEU A 2 4.475 -3.836 -2.405 1.00 71.43 H new ATOM 0 HG LEU A 2 6.299 -2.727 -4.558 1.00 1.24 H new ATOM 0 HD11 LEU A 2 5.586 -4.675 -5.886 1.00 0.31 H new ATOM 0 HD12 LEU A 2 6.478 -5.162 -4.426 1.00 0.31 H new ATOM 0 HD13 LEU A 2 4.705 -5.309 -4.475 1.00 0.31 H new ATOM 0 HD21 LEU A 2 4.229 -2.613 -5.890 1.00 60.33 H new ATOM 0 HD22 LEU A 2 3.296 -3.166 -4.479 1.00 60.33 H new ATOM 0 HD23 LEU A 2 4.133 -1.596 -4.433 1.00 60.33 H new ATOM 44 N PHE A 3 5.853 0.122 -3.190 1.00 2.54 N ATOM 45 CA PHE A 3 6.649 1.104 -3.918 1.00 61.41 C ATOM 46 C PHE A 3 6.412 2.509 -3.373 1.00 72.03 C ATOM 47 O PHE A 3 7.348 3.191 -2.956 1.00 20.22 O ATOM 48 CB PHE A 3 6.312 1.059 -5.410 1.00 31.01 C ATOM 49 CG PHE A 3 6.969 -0.078 -6.139 1.00 43.43 C ATOM 50 CD1 PHE A 3 6.207 -1.022 -6.809 1.00 2.43 C ATOM 51 CD2 PHE A 3 8.349 -0.202 -6.156 1.00 41.42 C ATOM 52 CE1 PHE A 3 6.810 -2.069 -7.480 1.00 13.30 C ATOM 53 CE2 PHE A 3 8.957 -1.247 -6.826 1.00 43.52 C ATOM 54 CZ PHE A 3 8.186 -2.181 -7.490 1.00 4.32 C ATOM 0 H PHE A 3 4.883 0.396 -3.036 1.00 2.54 H new ATOM 0 HA PHE A 3 7.701 0.855 -3.782 1.00 61.41 H new ATOM 0 HB2 PHE A 3 5.231 0.980 -5.528 1.00 31.01 H new ATOM 0 HB3 PHE A 3 6.615 1.999 -5.871 1.00 31.01 H new ATOM 0 HD1 PHE A 3 5.130 -0.939 -6.807 1.00 2.43 H new ATOM 0 HD2 PHE A 3 8.957 0.526 -5.640 1.00 41.42 H new ATOM 0 HE1 PHE A 3 6.205 -2.799 -7.996 1.00 13.30 H new ATOM 0 HE2 PHE A 3 10.034 -1.333 -6.830 1.00 43.52 H new ATOM 0 HZ PHE A 3 8.659 -2.997 -8.016 1.00 4.32 H new ATOM 64 N ASP A 4 5.154 2.935 -3.381 1.00 53.45 N ATOM 65 CA ASP A 4 4.792 4.259 -2.888 1.00 53.11 C ATOM 66 C ASP A 4 5.349 4.488 -1.486 1.00 72.44 C ATOM 67 O ASP A 4 5.960 5.520 -1.210 1.00 15.22 O ATOM 68 CB ASP A 4 3.271 4.425 -2.879 1.00 44.45 C ATOM 69 CG ASP A 4 2.807 5.548 -3.786 1.00 53.11 C ATOM 70 OD1 ASP A 4 1.779 5.369 -4.472 1.00 41.25 O ATOM 71 OD2 ASP A 4 3.471 6.606 -3.810 1.00 62.51 O ATOM 0 H ASP A 4 4.368 2.383 -3.723 1.00 53.45 H new ATOM 0 HA ASP A 4 5.227 5.001 -3.558 1.00 53.11 H new ATOM 0 HB2 ASP A 4 2.804 3.491 -3.193 1.00 44.45 H new ATOM 0 HB3 ASP A 4 2.936 4.622 -1.861 1.00 44.45 H new ATOM 76 N LYS A 5 5.133 3.518 -0.604 1.00 63.43 N ATOM 77 CA LYS A 5 5.613 3.611 0.769 1.00 2.43 C ATOM 78 C LYS A 5 7.113 3.889 0.804 1.00 54.30 C ATOM 79 O LYS A 5 7.621 4.482 1.756 1.00 45.11 O ATOM 80 CB LYS A 5 5.306 2.319 1.528 1.00 32.52 C ATOM 81 CG LYS A 5 3.821 2.029 1.660 1.00 54.11 C ATOM 82 CD LYS A 5 3.112 3.104 2.468 1.00 65.24 C ATOM 83 CE LYS A 5 3.628 3.156 3.898 1.00 55.32 C ATOM 84 NZ LYS A 5 2.701 3.902 4.794 1.00 32.41 N ATOM 0 H LYS A 5 4.628 2.658 -0.816 1.00 63.43 H new ATOM 0 HA LYS A 5 5.096 4.440 1.252 1.00 2.43 H new ATOM 0 HB2 LYS A 5 5.787 1.485 1.017 1.00 32.52 H new ATOM 0 HB3 LYS A 5 5.746 2.379 2.524 1.00 32.52 H new ATOM 0 HG2 LYS A 5 3.373 1.963 0.669 1.00 54.11 H new ATOM 0 HG3 LYS A 5 3.680 1.060 2.139 1.00 54.11 H new ATOM 0 HD2 LYS A 5 3.257 4.074 1.992 1.00 65.24 H new ATOM 0 HD3 LYS A 5 2.040 2.909 2.474 1.00 65.24 H new ATOM 0 HE2 LYS A 5 3.759 2.141 4.274 1.00 55.32 H new ATOM 0 HE3 LYS A 5 4.609 3.631 3.913 1.00 55.32 H new ATOM 0 HZ1 LYS A 5 3.087 3.915 5.760 1.00 32.41 H new ATOM 0 HZ2 LYS A 5 2.595 4.878 4.450 1.00 32.41 H new ATOM 0 HZ3 LYS A 5 1.772 3.434 4.799 1.00 32.41 H new ATOM 98 N ILE A 6 7.814 3.459 -0.240 1.00 13.15 N ATOM 99 CA ILE A 6 9.254 3.664 -0.329 1.00 0.55 C ATOM 100 C ILE A 6 9.579 4.990 -1.008 1.00 43.14 C ATOM 101 O ILE A 6 10.542 5.666 -0.645 1.00 64.34 O ATOM 102 CB ILE A 6 9.939 2.522 -1.102 1.00 12.20 C ATOM 103 CG1 ILE A 6 9.693 1.184 -0.402 1.00 1.00 C ATOM 104 CG2 ILE A 6 11.430 2.791 -1.233 1.00 44.34 C ATOM 105 CD1 ILE A 6 8.386 0.530 -0.791 1.00 32.22 C ATOM 0 H ILE A 6 7.408 2.967 -1.036 1.00 13.15 H new ATOM 0 HA ILE A 6 9.634 3.679 0.692 1.00 0.55 H new ATOM 0 HB ILE A 6 9.510 2.472 -2.103 1.00 12.20 H new ATOM 0 HG12 ILE A 6 10.513 0.505 -0.635 1.00 1.00 H new ATOM 0 HG13 ILE A 6 9.705 1.340 0.677 1.00 1.00 H new ATOM 0 HG21 ILE A 6 11.900 1.975 -1.782 1.00 44.34 H new ATOM 0 HG22 ILE A 6 11.585 3.726 -1.771 1.00 44.34 H new ATOM 0 HG23 ILE A 6 11.875 2.865 -0.241 1.00 44.34 H new ATOM 0 HD11 ILE A 6 8.278 -0.414 -0.257 1.00 32.22 H new ATOM 0 HD12 ILE A 6 7.558 1.190 -0.533 1.00 32.22 H new ATOM 0 HD13 ILE A 6 8.379 0.342 -1.865 1.00 32.22 H new ATOM 117 N ARG A 7 8.769 5.357 -1.995 1.00 54.24 N ATOM 118 CA ARG A 7 8.970 6.603 -2.726 1.00 34.20 C ATOM 119 C ARG A 7 9.146 7.774 -1.765 1.00 4.54 C ATOM 120 O ARG A 7 10.098 8.546 -1.881 1.00 52.30 O ATOM 121 CB ARG A 7 7.786 6.868 -3.659 1.00 5.54 C ATOM 122 CG ARG A 7 8.147 6.801 -5.134 1.00 14.23 C ATOM 123 CD ARG A 7 8.350 5.366 -5.593 1.00 22.24 C ATOM 124 NE ARG A 7 8.128 5.213 -7.028 1.00 44.30 N ATOM 125 CZ ARG A 7 9.025 5.547 -7.950 1.00 10.04 C ATOM 126 NH1 ARG A 7 10.198 6.049 -7.588 1.00 35.15 N ATOM 127 NH2 ARG A 7 8.749 5.378 -9.237 1.00 5.53 N ATOM 0 H ARG A 7 7.967 4.810 -2.307 1.00 54.24 H new ATOM 0 HA ARG A 7 9.878 6.504 -3.321 1.00 34.20 H new ATOM 0 HB2 ARG A 7 7.001 6.140 -3.452 1.00 5.54 H new ATOM 0 HB3 ARG A 7 7.374 7.853 -3.439 1.00 5.54 H new ATOM 0 HG2 ARG A 7 7.357 7.265 -5.725 1.00 14.23 H new ATOM 0 HG3 ARG A 7 9.057 7.374 -5.313 1.00 14.23 H new ATOM 0 HD2 ARG A 7 9.363 5.047 -5.347 1.00 22.24 H new ATOM 0 HD3 ARG A 7 7.669 4.712 -5.049 1.00 22.24 H new ATOM 0 HE ARG A 7 7.236 4.829 -7.340 1.00 44.30 H new ATOM 0 HH11 ARG A 7 10.414 6.180 -6.600 1.00 35.15 H new ATOM 0 HH12 ARG A 7 10.884 6.304 -8.298 1.00 35.15 H new ATOM 0 HH21 ARG A 7 7.848 4.992 -9.519 1.00 5.53 H new ATOM 0 HH22 ARG A 7 9.438 5.635 -9.944 1.00 5.53 H new ATOM 141 N GLN A 8 8.223 7.900 -0.817 1.00 22.03 N ATOM 142 CA GLN A 8 8.277 8.978 0.163 1.00 0.24 C ATOM 143 C GLN A 8 9.637 9.021 0.852 1.00 63.33 C ATOM 144 O GLN A 8 10.078 10.073 1.314 1.00 42.10 O ATOM 145 CB GLN A 8 7.170 8.805 1.205 1.00 24.30 C ATOM 146 CG GLN A 8 7.455 7.708 2.218 1.00 21.23 C ATOM 147 CD GLN A 8 6.360 7.576 3.258 1.00 22.35 C ATOM 148 OE1 GLN A 8 5.186 7.414 2.924 1.00 42.32 O ATOM 149 NE2 GLN A 8 6.739 7.643 4.529 1.00 4.43 N ATOM 0 H GLN A 8 7.429 7.269 -0.707 1.00 22.03 H new ATOM 0 HA GLN A 8 8.127 9.921 -0.364 1.00 0.24 H new ATOM 0 HB2 GLN A 8 7.029 9.748 1.733 1.00 24.30 H new ATOM 0 HB3 GLN A 8 6.233 8.582 0.694 1.00 24.30 H new ATOM 0 HG2 GLN A 8 7.572 6.758 1.696 1.00 21.23 H new ATOM 0 HG3 GLN A 8 8.402 7.916 2.717 1.00 21.23 H new ATOM 0 HE21 GLN A 8 7.723 7.778 4.761 1.00 4.43 H new ATOM 0 HE22 GLN A 8 6.046 7.559 5.273 1.00 4.43 H new ATOM 158 N VAL A 9 10.298 7.869 0.917 1.00 45.32 N ATOM 159 CA VAL A 9 11.609 7.775 1.548 1.00 3.01 C ATOM 160 C VAL A 9 12.714 8.196 0.586 1.00 63.53 C ATOM 161 O VAL A 9 13.740 8.736 1.001 1.00 62.34 O ATOM 162 CB VAL A 9 11.892 6.344 2.044 1.00 41.34 C ATOM 163 CG1 VAL A 9 13.242 5.860 1.536 1.00 55.15 C ATOM 164 CG2 VAL A 9 11.833 6.285 3.562 1.00 14.45 C ATOM 0 H VAL A 9 9.947 6.988 0.540 1.00 45.32 H new ATOM 0 HA VAL A 9 11.598 8.452 2.402 1.00 3.01 H new ATOM 0 HB VAL A 9 11.122 5.682 1.647 1.00 41.34 H new ATOM 0 HG11 VAL A 9 13.425 4.848 1.896 1.00 55.15 H new ATOM 0 HG12 VAL A 9 13.243 5.863 0.446 1.00 55.15 H new ATOM 0 HG13 VAL A 9 14.027 6.522 1.901 1.00 55.15 H new ATOM 0 HG21 VAL A 9 12.035 5.267 3.895 1.00 14.45 H new ATOM 0 HG22 VAL A 9 12.580 6.959 3.982 1.00 14.45 H new ATOM 0 HG23 VAL A 9 10.841 6.587 3.900 1.00 14.45 H new ATOM 174 N ILE A 10 12.498 7.945 -0.701 1.00 73.20 N ATOM 175 CA ILE A 10 13.475 8.299 -1.723 1.00 31.01 C ATOM 176 C ILE A 10 13.711 9.805 -1.759 1.00 54.15 C ATOM 177 O ILE A 10 14.839 10.271 -1.598 1.00 14.24 O ATOM 178 CB ILE A 10 13.026 7.827 -3.119 1.00 22.15 C ATOM 179 CG1 ILE A 10 12.634 6.348 -3.079 1.00 45.43 C ATOM 180 CG2 ILE A 10 14.132 8.061 -4.137 1.00 74.34 C ATOM 181 CD1 ILE A 10 12.289 5.779 -4.437 1.00 75.32 C ATOM 0 H ILE A 10 11.655 7.498 -1.061 1.00 73.20 H new ATOM 0 HA ILE A 10 14.404 7.794 -1.460 1.00 31.01 H new ATOM 0 HB ILE A 10 12.153 8.406 -3.420 1.00 22.15 H new ATOM 0 HG12 ILE A 10 13.456 5.774 -2.651 1.00 45.43 H new ATOM 0 HG13 ILE A 10 11.779 6.225 -2.414 1.00 45.43 H new ATOM 0 HG21 ILE A 10 13.800 7.723 -5.119 1.00 74.34 H new ATOM 0 HG22 ILE A 10 14.368 9.124 -4.180 1.00 74.34 H new ATOM 0 HG23 ILE A 10 15.021 7.504 -3.843 1.00 74.34 H new ATOM 0 HD11 ILE A 10 12.021 4.728 -4.334 1.00 75.32 H new ATOM 0 HD12 ILE A 10 11.447 6.328 -4.858 1.00 75.32 H new ATOM 0 HD13 ILE A 10 13.150 5.870 -5.099 1.00 75.32 H new ATOM 193 N ARG A 11 12.639 10.561 -1.971 1.00 55.45 N ATOM 194 CA ARG A 11 12.728 12.015 -2.028 1.00 44.45 C ATOM 195 C ARG A 11 13.667 12.459 -3.147 1.00 20.41 C ATOM 196 O ARG A 11 14.328 13.492 -3.045 1.00 1.34 O ATOM 197 CB ARG A 11 13.216 12.570 -0.689 1.00 0.41 C ATOM 198 CG ARG A 11 12.312 12.219 0.481 1.00 21.24 C ATOM 199 CD ARG A 11 10.874 12.636 0.219 1.00 14.22 C ATOM 200 NE ARG A 11 10.751 14.077 0.012 1.00 33.33 N ATOM 201 CZ ARG A 11 10.728 14.962 1.002 1.00 14.04 C ATOM 202 NH1 ARG A 11 10.819 14.556 2.261 1.00 0.23 N ATOM 203 NH2 ARG A 11 10.613 16.256 0.734 1.00 44.50 N ATOM 0 H ARG A 11 11.698 10.191 -2.106 1.00 55.45 H new ATOM 0 HA ARG A 11 11.732 12.407 -2.235 1.00 44.45 H new ATOM 0 HB2 ARG A 11 14.218 12.189 -0.491 1.00 0.41 H new ATOM 0 HB3 ARG A 11 13.297 13.655 -0.762 1.00 0.41 H new ATOM 0 HG2 ARG A 11 12.353 11.145 0.664 1.00 21.24 H new ATOM 0 HG3 ARG A 11 12.676 12.710 1.383 1.00 21.24 H new ATOM 0 HD2 ARG A 11 10.498 12.110 -0.659 1.00 14.22 H new ATOM 0 HD3 ARG A 11 10.250 12.336 1.061 1.00 14.22 H new ATOM 0 HE ARG A 11 10.679 14.422 -0.945 1.00 33.33 H new ATOM 0 HH11 ARG A 11 10.907 13.562 2.471 1.00 0.23 H new ATOM 0 HH12 ARG A 11 10.801 15.238 3.019 1.00 0.23 H new ATOM 0 HH21 ARG A 11 10.542 16.572 -0.233 1.00 44.50 H new ATOM 0 HH22 ARG A 11 10.595 16.935 1.495 1.00 44.50 H new ATOM 217 N LYS A 12 13.721 11.670 -4.215 1.00 31.55 N ATOM 218 CA LYS A 12 14.577 11.979 -5.353 1.00 43.42 C ATOM 219 C LYS A 12 14.339 13.405 -5.841 1.00 72.34 C ATOM 220 O LYS A 12 15.269 14.087 -6.272 1.00 55.41 O ATOM 221 CB LYS A 12 14.324 10.990 -6.492 1.00 71.45 C ATOM 222 CG LYS A 12 12.909 11.044 -7.042 1.00 50.00 C ATOM 223 CD LYS A 12 12.008 10.026 -6.363 1.00 54.42 C ATOM 224 CE LYS A 12 11.554 8.948 -7.335 1.00 22.31 C ATOM 225 NZ LYS A 12 12.654 7.999 -7.663 1.00 30.32 N ATOM 0 H LYS A 12 13.181 10.811 -4.316 1.00 31.55 H new ATOM 0 HA LYS A 12 15.614 11.892 -5.029 1.00 43.42 H new ATOM 0 HB2 LYS A 12 15.027 11.192 -7.300 1.00 71.45 H new ATOM 0 HB3 LYS A 12 14.528 9.980 -6.137 1.00 71.45 H new ATOM 0 HG2 LYS A 12 12.500 12.045 -6.900 1.00 50.00 H new ATOM 0 HG3 LYS A 12 12.927 10.856 -8.116 1.00 50.00 H new ATOM 0 HD2 LYS A 12 12.540 9.566 -5.530 1.00 54.42 H new ATOM 0 HD3 LYS A 12 11.137 10.531 -5.945 1.00 54.42 H new ATOM 0 HE2 LYS A 12 10.717 8.399 -6.904 1.00 22.31 H new ATOM 0 HE3 LYS A 12 11.191 9.414 -8.251 1.00 22.31 H new ATOM 0 HZ1 LYS A 12 12.519 7.630 -8.626 1.00 30.32 H new ATOM 0 HZ2 LYS A 12 13.567 8.493 -7.607 1.00 30.32 H new ATOM 0 HZ3 LYS A 12 12.645 7.210 -6.986 1.00 30.32 H new