USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= -0.0532 (180deg=-0.29) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 9 ASN : amide:sc= -0.266 K(o=-0.27,f=-1.3) USER MOD Single : A 12 THR OG1 : rot -15:sc= 0.603 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 21.553 13.204 9.921 1.00 13.72 N ATOM 19 CA LYS A 2 20.170 12.813 10.173 1.00 13.19 C ATOM 20 C LYS A 2 19.469 12.399 8.882 1.00 12.05 C ATOM 21 O LYS A 2 18.245 12.274 8.842 1.00 11.96 O ATOM 22 CB LYS A 2 19.410 13.962 10.835 1.00 13.87 C ATOM 23 CG LYS A 2 19.399 15.237 10.012 1.00 14.32 C ATOM 24 CD LYS A 2 18.680 16.362 10.737 1.00 15.08 C ATOM 25 CE LYS A 2 18.700 17.648 9.928 1.00 15.61 C ATOM 26 NZ LYS A 2 18.003 18.758 10.633 1.00 16.09 N ATOM 0 HA LYS A 2 20.180 11.954 10.845 1.00 13.19 H new ATOM 0 HB2 LYS A 2 18.382 13.649 11.018 1.00 13.87 H new ATOM 0 HB3 LYS A 2 19.858 14.171 11.807 1.00 13.87 H new ATOM 0 HG2 LYS A 2 20.423 15.539 9.794 1.00 14.32 H new ATOM 0 HG3 LYS A 2 18.912 15.049 9.055 1.00 14.32 H new ATOM 0 HD2 LYS A 2 17.648 16.070 10.932 1.00 15.08 H new ATOM 0 HD3 LYS A 2 19.151 16.532 11.705 1.00 15.08 H new ATOM 0 HE2 LYS A 2 19.732 17.936 9.729 1.00 15.61 H new ATOM 0 HE3 LYS A 2 18.225 17.477 8.962 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 18.039 19.617 10.048 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 17.011 18.494 10.800 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 18.471 18.939 11.544 1.00 16.09 H new ATOM 40 N LEU A 3 20.249 12.184 7.828 1.00 11.32 N ATOM 41 CA LEU A 3 19.699 11.785 6.543 1.00 10.29 C ATOM 42 C LEU A 3 20.182 10.392 6.148 1.00 9.21 C ATOM 43 O LEU A 3 21.377 10.102 6.196 1.00 9.00 O ATOM 44 CB LEU A 3 20.080 12.794 5.459 1.00 10.27 C ATOM 45 CG LEU A 3 19.590 14.226 5.697 1.00 10.39 C ATOM 46 CD1 LEU A 3 20.058 15.142 4.576 1.00 10.65 C ATOM 47 CD2 LEU A 3 18.072 14.264 5.817 1.00 10.84 C ATOM 0 H LEU A 3 21.264 12.280 7.841 1.00 11.32 H new ATOM 0 HA LEU A 3 18.614 11.760 6.639 1.00 10.29 H new ATOM 0 HB2 LEU A 3 21.166 12.810 5.366 1.00 10.27 H new ATOM 0 HB3 LEU A 3 19.683 12.445 4.505 1.00 10.27 H new ATOM 0 HG LEU A 3 20.016 14.581 6.635 1.00 10.39 H new ATOM 0 HD11 LEU A 3 19.701 16.155 4.761 1.00 10.65 H new ATOM 0 HD12 LEU A 3 21.147 15.142 4.537 1.00 10.65 H new ATOM 0 HD13 LEU A 3 19.661 14.786 3.625 1.00 10.65 H new ATOM 0 HD21 LEU A 3 17.746 15.290 5.986 1.00 10.84 H new ATOM 0 HD22 LEU A 3 17.625 13.888 4.897 1.00 10.84 H new ATOM 0 HD23 LEU A 3 17.758 13.641 6.654 1.00 10.84 H new ATOM 59 N LYS A 4 19.241 9.540 5.759 1.00 8.75 N ATOM 60 CA LYS A 4 19.562 8.178 5.350 1.00 7.88 C ATOM 61 C LYS A 4 19.307 7.982 3.860 1.00 6.56 C ATOM 62 O LYS A 4 18.748 8.855 3.197 1.00 6.12 O ATOM 63 CB LYS A 4 18.725 7.186 6.153 1.00 8.37 C ATOM 64 CG LYS A 4 18.908 7.319 7.655 1.00 9.77 C ATOM 65 CD LYS A 4 17.684 6.830 8.411 1.00 10.39 C ATOM 66 CE LYS A 4 17.475 5.334 8.239 1.00 11.36 C ATOM 67 NZ LYS A 4 18.622 4.548 8.772 1.00 12.01 N ATOM 0 H LYS A 4 18.248 9.769 5.718 1.00 8.75 H new ATOM 0 HA LYS A 4 20.620 8.002 5.543 1.00 7.88 H new ATOM 0 HB2 LYS A 4 17.672 7.329 5.909 1.00 8.37 H new ATOM 0 HB3 LYS A 4 18.988 6.172 5.851 1.00 8.37 H new ATOM 0 HG2 LYS A 4 19.782 6.748 7.968 1.00 9.77 H new ATOM 0 HG3 LYS A 4 19.101 8.362 7.908 1.00 9.77 H new ATOM 0 HD2 LYS A 4 17.794 7.062 9.470 1.00 10.39 H new ATOM 0 HD3 LYS A 4 16.801 7.363 8.058 1.00 10.39 H new ATOM 0 HE2 LYS A 4 16.560 5.034 8.751 1.00 11.36 H new ATOM 0 HE3 LYS A 4 17.338 5.106 7.182 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 18.349 3.548 8.856 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 19.432 4.633 8.125 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 18.888 4.914 9.709 1.00 12.01 H new ATOM 81 N GLN A 5 19.721 6.826 3.344 1.00 6.18 N ATOM 82 CA GLN A 5 19.538 6.503 1.931 1.00 5.10 C ATOM 83 C GLN A 5 20.208 7.549 1.043 1.00 4.85 C ATOM 84 O GLN A 5 19.656 8.622 0.807 1.00 5.41 O ATOM 85 CB GLN A 5 18.051 6.407 1.592 1.00 5.37 C ATOM 86 CG GLN A 5 17.300 5.376 2.420 1.00 6.31 C ATOM 87 CD GLN A 5 15.847 5.249 2.010 1.00 6.77 C ATOM 88 OE1 GLN A 5 15.498 5.450 0.847 1.00 6.74 O ATOM 89 NE2 GLN A 5 14.988 4.912 2.967 1.00 7.51 N ATOM 0 H GLN A 5 20.186 6.097 3.885 1.00 6.18 H new ATOM 0 HA GLN A 5 20.007 5.537 1.743 1.00 5.10 H new ATOM 0 HB2 GLN A 5 17.590 7.384 1.739 1.00 5.37 H new ATOM 0 HB3 GLN A 5 17.944 6.160 0.536 1.00 5.37 H new ATOM 0 HG2 GLN A 5 17.789 4.407 2.318 1.00 6.31 H new ATOM 0 HG3 GLN A 5 17.354 5.651 3.473 1.00 6.31 H new ATOM 0 HE21 GLN A 5 15.320 4.755 3.918 1.00 7.51 H new ATOM 0 HE22 GLN A 5 13.997 4.811 2.750 1.00 7.51 H new ATOM 98 N ASP A 6 21.401 7.224 0.554 1.00 4.37 N ATOM 99 CA ASP A 6 22.146 8.134 -0.302 1.00 4.44 C ATOM 100 C ASP A 6 22.622 7.425 -1.563 1.00 3.95 C ATOM 101 O ASP A 6 22.286 6.265 -1.803 1.00 4.03 O ATOM 102 CB ASP A 6 23.342 8.710 0.459 1.00 5.16 C ATOM 103 CG ASP A 6 22.935 9.364 1.764 1.00 6.02 C ATOM 104 OD1 ASP A 6 22.819 8.644 2.778 1.00 6.42 O ATOM 105 OD2 ASP A 6 22.729 10.596 1.773 1.00 6.55 O ATOM 0 H ASP A 6 21.870 6.337 0.737 1.00 4.37 H new ATOM 0 HA ASP A 6 21.483 8.948 -0.596 1.00 4.44 H new ATOM 0 HB2 ASP A 6 24.058 7.913 0.663 1.00 5.16 H new ATOM 0 HB3 ASP A 6 23.850 9.442 -0.168 1.00 5.16 H new ATOM 110 N ILE A 7 23.407 8.134 -2.365 1.00 4.03 N ATOM 111 CA ILE A 7 23.936 7.583 -3.606 1.00 4.18 C ATOM 112 C ILE A 7 25.218 6.795 -3.344 1.00 4.03 C ATOM 113 O ILE A 7 25.706 6.068 -4.210 1.00 4.59 O ATOM 114 CB ILE A 7 24.217 8.702 -4.633 1.00 5.06 C ATOM 115 CG1 ILE A 7 22.981 9.593 -4.808 1.00 5.77 C ATOM 116 CG2 ILE A 7 24.641 8.113 -5.972 1.00 5.52 C ATOM 117 CD1 ILE A 7 21.771 8.865 -5.358 1.00 6.57 C ATOM 0 H ILE A 7 23.692 9.095 -2.177 1.00 4.03 H new ATOM 0 HA ILE A 7 23.182 6.911 -4.016 1.00 4.18 H new ATOM 0 HB ILE A 7 25.036 9.314 -4.254 1.00 5.06 H new ATOM 0 HG12 ILE A 7 22.722 10.031 -3.844 1.00 5.77 H new ATOM 0 HG13 ILE A 7 23.231 10.417 -5.476 1.00 5.77 H new ATOM 0 HG21 ILE A 7 24.834 8.919 -6.680 1.00 5.52 H new ATOM 0 HG22 ILE A 7 25.548 7.523 -5.839 1.00 5.52 H new ATOM 0 HG23 ILE A 7 23.846 7.475 -6.357 1.00 5.52 H new ATOM 0 HD11 ILE A 7 20.939 9.562 -5.453 1.00 6.57 H new ATOM 0 HD12 ILE A 7 22.010 8.450 -6.337 1.00 6.57 H new ATOM 0 HD13 ILE A 7 21.493 8.058 -4.680 1.00 6.57 H new ATOM 129 N LEU A 8 25.751 6.936 -2.134 1.00 3.78 N ATOM 130 CA LEU A 8 26.973 6.238 -1.746 1.00 4.24 C ATOM 131 C LEU A 8 26.753 5.450 -0.461 1.00 4.15 C ATOM 132 O LEU A 8 27.591 4.641 -0.062 1.00 4.91 O ATOM 133 CB LEU A 8 28.123 7.231 -1.557 1.00 5.10 C ATOM 134 CG LEU A 8 28.509 8.028 -2.806 1.00 6.03 C ATOM 135 CD1 LEU A 8 29.539 9.095 -2.461 1.00 6.66 C ATOM 136 CD2 LEU A 8 29.047 7.102 -3.887 1.00 6.63 C ATOM 0 H LEU A 8 25.355 7.528 -1.404 1.00 3.78 H new ATOM 0 HA LEU A 8 27.235 5.544 -2.545 1.00 4.24 H new ATOM 0 HB2 LEU A 8 27.850 7.932 -0.768 1.00 5.10 H new ATOM 0 HB3 LEU A 8 29.000 6.685 -1.209 1.00 5.10 H new ATOM 0 HG LEU A 8 27.615 8.520 -3.188 1.00 6.03 H new ATOM 0 HD11 LEU A 8 29.802 9.652 -3.361 1.00 6.66 H new ATOM 0 HD12 LEU A 8 29.122 9.778 -1.721 1.00 6.66 H new ATOM 0 HD13 LEU A 8 30.432 8.621 -2.054 1.00 6.66 H new ATOM 0 HD21 LEU A 8 29.316 7.687 -4.767 1.00 6.63 H new ATOM 0 HD22 LEU A 8 29.929 6.581 -3.514 1.00 6.63 H new ATOM 0 HD23 LEU A 8 28.282 6.373 -4.156 1.00 6.63 H new ATOM 148 N ASN A 9 25.618 5.697 0.183 1.00 3.64 N ATOM 149 CA ASN A 9 25.273 5.016 1.422 1.00 4.09 C ATOM 150 C ASN A 9 24.242 3.922 1.163 1.00 3.65 C ATOM 151 O ASN A 9 23.930 3.123 2.047 1.00 4.39 O ATOM 152 CB ASN A 9 24.730 6.019 2.444 1.00 4.82 C ATOM 153 CG ASN A 9 24.389 5.369 3.771 1.00 5.28 C ATOM 154 OD1 ASN A 9 25.002 4.378 4.169 1.00 5.88 O ATOM 155 ND2 ASN A 9 23.402 5.926 4.465 1.00 5.40 N ATOM 0 H ASN A 9 24.919 6.368 -0.136 1.00 3.64 H new ATOM 0 HA ASN A 9 26.175 4.555 1.824 1.00 4.09 H new ATOM 0 HB2 ASN A 9 25.469 6.803 2.607 1.00 4.82 H new ATOM 0 HB3 ASN A 9 23.839 6.499 2.039 1.00 4.82 H new ATOM 0 HD21 ASN A 9 23.126 5.533 5.365 1.00 5.40 H new ATOM 0 HD22 ASN A 9 22.920 6.747 4.098 1.00 5.40 H new ATOM 162 N LEU A 10 23.725 3.891 -0.059 1.00 2.89 N ATOM 163 CA LEU A 10 22.730 2.905 -0.450 1.00 3.16 C ATOM 164 C LEU A 10 22.694 2.772 -1.965 1.00 3.00 C ATOM 165 O LEU A 10 22.887 3.750 -2.688 1.00 3.34 O ATOM 166 CB LEU A 10 21.348 3.296 0.081 1.00 4.00 C ATOM 167 CG LEU A 10 20.240 2.262 -0.147 1.00 4.95 C ATOM 168 CD1 LEU A 10 20.556 0.967 0.589 1.00 5.53 C ATOM 169 CD2 LEU A 10 18.900 2.819 0.302 1.00 5.82 C ATOM 0 H LEU A 10 23.982 4.543 -0.800 1.00 2.89 H new ATOM 0 HA LEU A 10 23.005 1.943 -0.018 1.00 3.16 H new ATOM 0 HB2 LEU A 10 21.429 3.487 1.151 1.00 4.00 H new ATOM 0 HB3 LEU A 10 21.049 4.233 -0.388 1.00 4.00 H new ATOM 0 HG LEU A 10 20.184 2.043 -1.213 1.00 4.95 H new ATOM 0 HD11 LEU A 10 19.758 0.245 0.415 1.00 5.53 H new ATOM 0 HD12 LEU A 10 21.499 0.561 0.222 1.00 5.53 H new ATOM 0 HD13 LEU A 10 20.638 1.166 1.657 1.00 5.53 H new ATOM 0 HD21 LEU A 10 18.122 2.074 0.134 1.00 5.82 H new ATOM 0 HD22 LEU A 10 18.945 3.064 1.363 1.00 5.82 H new ATOM 0 HD23 LEU A 10 18.670 3.719 -0.269 1.00 5.82 H new ATOM 181 N ARG A 11 22.453 1.555 -2.433 1.00 3.22 N ATOM 182 CA ARG A 11 22.391 1.271 -3.866 1.00 3.83 C ATOM 183 C ARG A 11 21.544 2.300 -4.605 1.00 3.89 C ATOM 184 O ARG A 11 22.062 3.282 -5.135 1.00 4.53 O ATOM 185 CB ARG A 11 21.830 -0.134 -4.105 1.00 4.72 C ATOM 186 CG ARG A 11 22.608 -1.228 -3.394 1.00 5.10 C ATOM 187 CD ARG A 11 22.003 -2.598 -3.656 1.00 6.23 C ATOM 188 NE ARG A 11 22.090 -2.975 -5.063 1.00 6.90 N ATOM 189 CZ ARG A 11 21.530 -4.070 -5.571 1.00 7.99 C ATOM 190 NH1 ARG A 11 20.836 -4.886 -4.789 1.00 8.52 N ATOM 191 NH2 ARG A 11 21.663 -4.348 -6.860 1.00 8.73 N ATOM 0 H ARG A 11 22.296 0.741 -1.839 1.00 3.22 H new ATOM 0 HA ARG A 11 23.407 1.326 -4.258 1.00 3.83 H new ATOM 0 HB2 ARG A 11 20.792 -0.163 -3.773 1.00 4.72 H new ATOM 0 HB3 ARG A 11 21.828 -0.338 -5.176 1.00 4.72 H new ATOM 0 HG2 ARG A 11 23.645 -1.216 -3.730 1.00 5.10 H new ATOM 0 HG3 ARG A 11 22.618 -1.032 -2.322 1.00 5.10 H new ATOM 0 HD2 ARG A 11 22.517 -3.343 -3.049 1.00 6.23 H new ATOM 0 HD3 ARG A 11 20.958 -2.598 -3.345 1.00 6.23 H new ATOM 0 HE ARG A 11 22.610 -2.364 -5.693 1.00 6.90 H new ATOM 0 HH11 ARG A 11 20.731 -4.675 -3.797 1.00 8.52 H new ATOM 0 HH12 ARG A 11 20.407 -5.725 -5.180 1.00 8.52 H new ATOM 0 HH21 ARG A 11 22.195 -3.722 -7.464 1.00 8.73 H new ATOM 0 HH22 ARG A 11 21.233 -5.188 -7.248 1.00 8.73 H new ATOM 205 N THR A 12 20.239 2.062 -4.637 1.00 3.70 N ATOM 206 CA THR A 12 19.311 2.963 -5.312 1.00 4.16 C ATOM 207 C THR A 12 17.894 2.806 -4.764 1.00 3.92 C ATOM 208 O THR A 12 17.197 1.845 -5.092 1.00 4.67 O ATOM 209 CB THR A 12 19.294 2.714 -6.833 1.00 5.12 C ATOM 210 OG1 THR A 12 20.616 2.856 -7.370 1.00 5.44 O ATOM 211 CG2 THR A 12 18.357 3.684 -7.536 1.00 5.83 C ATOM 0 H THR A 12 19.798 1.251 -4.203 1.00 3.70 H new ATOM 0 HA THR A 12 19.659 3.978 -5.122 1.00 4.16 H new ATOM 0 HB THR A 12 18.936 1.699 -7.003 1.00 5.12 H new ATOM 0 HG1 THR A 12 21.188 3.309 -6.716 1.00 5.44 H new ATOM 0 HG21 THR A 12 18.365 3.485 -8.608 1.00 5.83 H new ATOM 0 HG22 THR A 12 17.345 3.556 -7.151 1.00 5.83 H new ATOM 0 HG23 THR A 12 18.688 4.706 -7.354 1.00 5.83 H new ATOM 219 N ASP A 13 17.477 3.755 -3.927 1.00 3.22 N ATOM 220 CA ASP A 13 16.141 3.723 -3.333 1.00 3.33 C ATOM 221 C ASP A 13 15.664 5.132 -2.989 1.00 3.09 C ATOM 222 O ASP A 13 16.304 5.842 -2.211 1.00 3.22 O ATOM 223 CB ASP A 13 16.135 2.856 -2.069 1.00 3.75 C ATOM 224 CG ASP A 13 16.432 1.399 -2.361 1.00 4.30 C ATOM 225 OD1 ASP A 13 15.511 0.685 -2.813 1.00 4.78 O ATOM 226 OD2 ASP A 13 17.581 0.969 -2.136 1.00 4.64 O ATOM 0 H ASP A 13 18.044 4.555 -3.645 1.00 3.22 H new ATOM 0 HA ASP A 13 15.460 3.291 -4.067 1.00 3.33 H new ATOM 0 HB2 ASP A 13 16.874 3.240 -1.366 1.00 3.75 H new ATOM 0 HB3 ASP A 13 15.162 2.935 -1.583 1.00 3.75 H new