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+ -108:sc= -1.29 (180deg=-3.75!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 9 ASN : amide:sc= -2.2 X(o=-2.2,f=-2.5!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 28.041 7.122 9.854 1.00 13.72 N ATOM 19 CA LYS A 2 26.930 6.666 9.019 1.00 13.19 C ATOM 20 C LYS A 2 26.938 7.364 7.660 1.00 12.05 C ATOM 21 O LYS A 2 27.901 8.041 7.303 1.00 11.96 O ATOM 22 CB LYS A 2 25.598 6.915 9.731 1.00 13.87 C ATOM 23 CG LYS A 2 25.491 6.223 11.080 1.00 14.32 C ATOM 24 CD LYS A 2 24.125 6.440 11.720 1.00 15.08 C ATOM 25 CE LYS A 2 23.967 7.855 12.258 1.00 15.61 C ATOM 26 NZ LYS A 2 23.696 8.841 11.175 1.00 16.09 N ATOM 0 HA LYS A 2 27.051 5.596 8.851 1.00 13.19 H new ATOM 0 HB2 LYS A 2 25.465 7.988 9.871 1.00 13.87 H new ATOM 0 HB3 LYS A 2 24.784 6.574 9.091 1.00 13.87 H new ATOM 0 HG2 LYS A 2 25.669 5.155 10.956 1.00 14.32 H new ATOM 0 HG3 LYS A 2 26.268 6.600 11.745 1.00 14.32 H new ATOM 0 HD2 LYS A 2 23.345 6.242 10.985 1.00 15.08 H new ATOM 0 HD3 LYS A 2 23.987 5.726 12.532 1.00 15.08 H new ATOM 0 HE2 LYS A 2 23.151 7.878 12.981 1.00 15.61 H new ATOM 0 HE3 LYS A 2 24.873 8.143 12.791 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 24.537 9.434 11.027 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 23.469 8.336 10.295 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 22.892 9.443 11.446 1.00 16.09 H new ATOM 40 N LEU A 3 25.853 7.192 6.909 1.00 11.32 N ATOM 41 CA LEU A 3 25.726 7.799 5.593 1.00 10.29 C ATOM 42 C LEU A 3 24.264 7.838 5.160 1.00 9.21 C ATOM 43 O LEU A 3 23.547 6.843 5.275 1.00 9.00 O ATOM 44 CB LEU A 3 26.553 7.026 4.563 1.00 10.27 C ATOM 45 CG LEU A 3 26.516 7.593 3.141 1.00 10.39 C ATOM 46 CD1 LEU A 3 27.090 9.002 3.112 1.00 10.65 C ATOM 47 CD2 LEU A 3 27.279 6.688 2.186 1.00 10.84 C ATOM 0 H LEU A 3 25.048 6.634 7.194 1.00 11.32 H new ATOM 0 HA LEU A 3 26.103 8.820 5.653 1.00 10.29 H new ATOM 0 HB2 LEU A 3 27.589 6.998 4.899 1.00 10.27 H new ATOM 0 HB3 LEU A 3 26.199 5.995 4.536 1.00 10.27 H new ATOM 0 HG LEU A 3 25.476 7.638 2.817 1.00 10.39 H new ATOM 0 HD11 LEU A 3 27.055 9.388 2.093 1.00 10.65 H new ATOM 0 HD12 LEU A 3 26.503 9.648 3.765 1.00 10.65 H new ATOM 0 HD13 LEU A 3 28.124 8.981 3.457 1.00 10.65 H new ATOM 0 HD21 LEU A 3 27.242 7.107 1.180 1.00 10.84 H new ATOM 0 HD22 LEU A 3 28.317 6.611 2.509 1.00 10.84 H new ATOM 0 HD23 LEU A 3 26.825 5.697 2.183 1.00 10.84 H new ATOM 59 N LYS A 4 23.831 8.990 4.665 1.00 8.75 N ATOM 60 CA LYS A 4 22.455 9.164 4.219 1.00 7.88 C ATOM 61 C LYS A 4 22.308 8.842 2.736 1.00 6.56 C ATOM 62 O LYS A 4 23.289 8.554 2.052 1.00 6.12 O ATOM 63 CB LYS A 4 22.000 10.595 4.499 1.00 8.37 C ATOM 64 CG LYS A 4 22.106 10.982 5.966 1.00 9.77 C ATOM 65 CD LYS A 4 22.092 12.491 6.150 1.00 10.39 C ATOM 66 CE LYS A 4 22.175 12.872 7.618 1.00 11.36 C ATOM 67 NZ LYS A 4 22.037 14.341 7.820 1.00 12.01 N ATOM 0 H LYS A 4 24.415 9.820 4.562 1.00 8.75 H new ATOM 0 HA LYS A 4 21.824 8.469 4.773 1.00 7.88 H new ATOM 0 HB2 LYS A 4 22.601 11.283 3.904 1.00 8.37 H new ATOM 0 HB3 LYS A 4 20.966 10.711 4.173 1.00 8.37 H new ATOM 0 HG2 LYS A 4 21.278 10.540 6.520 1.00 9.77 H new ATOM 0 HG3 LYS A 4 23.025 10.572 6.385 1.00 9.77 H new ATOM 0 HD2 LYS A 4 22.930 12.932 5.610 1.00 10.39 H new ATOM 0 HD3 LYS A 4 21.181 12.903 5.717 1.00 10.39 H new ATOM 0 HE2 LYS A 4 21.392 12.354 8.172 1.00 11.36 H new ATOM 0 HE3 LYS A 4 23.129 12.538 8.026 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 22.099 14.559 8.835 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 22.799 14.834 7.312 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 21.116 14.657 7.454 1.00 12.01 H new ATOM 81 N GLN A 5 21.072 8.894 2.247 1.00 6.18 N ATOM 82 CA GLN A 5 20.788 8.601 0.845 1.00 5.10 C ATOM 83 C GLN A 5 21.240 9.736 -0.067 1.00 4.85 C ATOM 84 O GLN A 5 21.489 10.852 0.391 1.00 5.41 O ATOM 85 CB GLN A 5 19.291 8.346 0.650 1.00 5.37 C ATOM 86 CG GLN A 5 18.413 9.506 1.090 1.00 6.31 C ATOM 87 CD GLN A 5 16.954 9.307 0.732 1.00 6.77 C ATOM 88 OE1 GLN A 5 16.630 8.668 -0.269 1.00 6.74 O ATOM 89 NE2 GLN A 5 16.064 9.853 1.551 1.00 7.51 N ATOM 0 H GLN A 5 20.251 9.136 2.801 1.00 6.18 H new ATOM 0 HA GLN A 5 21.348 7.706 0.575 1.00 5.10 H new ATOM 0 HB2 GLN A 5 19.101 8.136 -0.403 1.00 5.37 H new ATOM 0 HB3 GLN A 5 19.007 7.454 1.209 1.00 5.37 H new ATOM 0 HG2 GLN A 5 18.503 9.635 2.169 1.00 6.31 H new ATOM 0 HG3 GLN A 5 18.774 10.425 0.627 1.00 6.31 H new ATOM 0 HE21 GLN A 5 16.377 10.375 2.370 1.00 7.51 H new ATOM 0 HE22 GLN A 5 15.067 9.751 1.362 1.00 7.51 H new ATOM 98 N ASP A 6 21.342 9.439 -1.358 1.00 4.37 N ATOM 99 CA ASP A 6 21.755 10.424 -2.349 1.00 4.44 C ATOM 100 C ASP A 6 21.032 10.182 -3.672 1.00 3.95 C ATOM 101 O ASP A 6 20.140 9.338 -3.751 1.00 4.03 O ATOM 102 CB ASP A 6 23.270 10.367 -2.561 1.00 5.16 C ATOM 103 CG ASP A 6 24.043 10.566 -1.271 1.00 6.02 C ATOM 104 OD1 ASP A 6 24.351 11.728 -0.937 1.00 6.55 O ATOM 105 OD2 ASP A 6 24.340 9.558 -0.596 1.00 6.42 O ATOM 0 H ASP A 6 21.142 8.516 -1.744 1.00 4.37 H new ATOM 0 HA ASP A 6 21.490 11.415 -1.980 1.00 4.44 H new ATOM 0 HB2 ASP A 6 23.537 9.404 -2.996 1.00 5.16 H new ATOM 0 HB3 ASP A 6 23.563 11.133 -3.279 1.00 5.16 H new ATOM 110 N ILE A 7 21.421 10.920 -4.705 1.00 4.03 N ATOM 111 CA ILE A 7 20.800 10.778 -6.018 1.00 4.18 C ATOM 112 C ILE A 7 21.586 9.805 -6.894 1.00 4.03 C ATOM 113 O ILE A 7 21.502 9.852 -8.122 1.00 4.59 O ATOM 114 CB ILE A 7 20.692 12.136 -6.746 1.00 5.06 C ATOM 115 CG1 ILE A 7 20.403 13.259 -5.745 1.00 5.77 C ATOM 116 CG2 ILE A 7 19.600 12.077 -7.809 1.00 5.52 C ATOM 117 CD1 ILE A 7 20.357 14.638 -6.374 1.00 6.57 C ATOM 0 H ILE A 7 22.161 11.621 -4.660 1.00 4.03 H new ATOM 0 HA ILE A 7 19.797 10.387 -5.851 1.00 4.18 H new ATOM 0 HB ILE A 7 21.644 12.347 -7.234 1.00 5.06 H new ATOM 0 HG12 ILE A 7 19.450 13.061 -5.255 1.00 5.77 H new ATOM 0 HG13 ILE A 7 21.169 13.248 -4.969 1.00 5.77 H new ATOM 0 HG21 ILE A 7 19.533 13.040 -8.316 1.00 5.52 H new ATOM 0 HG22 ILE A 7 19.841 11.301 -8.535 1.00 5.52 H new ATOM 0 HG23 ILE A 7 18.645 11.848 -7.337 1.00 5.52 H new ATOM 0 HD11 ILE A 7 20.148 15.382 -5.605 1.00 6.57 H new ATOM 0 HD12 ILE A 7 21.318 14.858 -6.840 1.00 6.57 H new ATOM 0 HD13 ILE A 7 19.572 14.667 -7.130 1.00 6.57 H new ATOM 129 N LEU A 8 22.344 8.918 -6.258 1.00 3.78 N ATOM 130 CA LEU A 8 23.143 7.938 -6.986 1.00 4.24 C ATOM 131 C LEU A 8 23.052 6.561 -6.335 1.00 4.15 C ATOM 132 O LEU A 8 23.550 5.573 -6.879 1.00 4.91 O ATOM 133 CB LEU A 8 24.606 8.386 -7.050 1.00 5.10 C ATOM 134 CG LEU A 8 24.849 9.731 -7.740 1.00 6.03 C ATOM 135 CD1 LEU A 8 26.311 10.130 -7.624 1.00 6.66 C ATOM 136 CD2 LEU A 8 24.432 9.666 -9.202 1.00 6.63 C ATOM 0 H LEU A 8 22.422 8.857 -5.243 1.00 3.78 H new ATOM 0 HA LEU A 8 22.744 7.867 -7.998 1.00 4.24 H new ATOM 0 HB2 LEU A 8 24.996 8.442 -6.034 1.00 5.10 H new ATOM 0 HB3 LEU A 8 25.181 7.620 -7.571 1.00 5.10 H new ATOM 0 HG LEU A 8 24.242 10.487 -7.242 1.00 6.03 H new ATOM 0 HD11 LEU A 8 26.467 11.088 -8.120 1.00 6.66 H new ATOM 0 HD12 LEU A 8 26.582 10.217 -6.572 1.00 6.66 H new ATOM 0 HD13 LEU A 8 26.934 9.371 -8.097 1.00 6.66 H new ATOM 0 HD21 LEU A 8 24.612 10.631 -9.675 1.00 6.63 H new ATOM 0 HD22 LEU A 8 25.013 8.898 -9.712 1.00 6.63 H new ATOM 0 HD23 LEU A 8 23.372 9.422 -9.267 1.00 6.63 H new ATOM 148 N ASN A 9 22.413 6.498 -5.173 1.00 3.64 N ATOM 149 CA ASN A 9 22.259 5.239 -4.453 1.00 4.09 C ATOM 150 C ASN A 9 20.855 5.103 -3.871 1.00 3.65 C ATOM 151 O ASN A 9 20.627 4.308 -2.959 1.00 4.39 O ATOM 152 CB ASN A 9 23.300 5.135 -3.335 1.00 4.82 C ATOM 153 CG ASN A 9 23.301 6.350 -2.428 1.00 5.28 C ATOM 154 OD1 ASN A 9 24.059 7.295 -2.641 1.00 5.88 O ATOM 155 ND2 ASN A 9 22.449 6.330 -1.411 1.00 5.40 N ATOM 0 H ASN A 9 21.993 7.303 -4.709 1.00 3.64 H new ATOM 0 HA ASN A 9 22.414 4.427 -5.164 1.00 4.09 H new ATOM 0 HB2 ASN A 9 23.103 4.242 -2.741 1.00 4.82 H new ATOM 0 HB3 ASN A 9 24.290 5.013 -3.775 1.00 4.82 H new ATOM 0 HD21 ASN A 9 22.404 7.120 -0.767 1.00 5.40 H new ATOM 0 HD22 ASN A 9 21.839 5.525 -1.273 1.00 5.40 H new ATOM 162 N LEU A 10 19.916 5.875 -4.408 1.00 2.89 N ATOM 163 CA LEU A 10 18.535 5.836 -3.939 1.00 3.16 C ATOM 164 C LEU A 10 17.790 4.639 -4.520 1.00 3.00 C ATOM 165 O LEU A 10 16.568 4.539 -4.403 1.00 3.34 O ATOM 166 CB LEU A 10 17.810 7.139 -4.298 1.00 4.00 C ATOM 167 CG LEU A 10 18.048 7.658 -5.722 1.00 4.95 C ATOM 168 CD1 LEU A 10 17.369 6.762 -6.749 1.00 5.53 C ATOM 169 CD2 LEU A 10 17.546 9.088 -5.850 1.00 5.82 C ATOM 0 H LEU A 10 20.085 6.535 -5.167 1.00 2.89 H new ATOM 0 HA LEU A 10 18.552 5.730 -2.854 1.00 3.16 H new ATOM 0 HB2 LEU A 10 16.739 6.988 -4.159 1.00 4.00 H new ATOM 0 HB3 LEU A 10 18.117 7.911 -3.593 1.00 4.00 H new ATOM 0 HG LEU A 10 19.120 7.642 -5.917 1.00 4.95 H new ATOM 0 HD11 LEU A 10 17.553 7.152 -7.750 1.00 5.53 H new ATOM 0 HD12 LEU A 10 17.771 5.752 -6.673 1.00 5.53 H new ATOM 0 HD13 LEU A 10 16.296 6.740 -6.560 1.00 5.53 H new ATOM 0 HD21 LEU A 10 17.720 9.445 -6.865 1.00 5.82 H new ATOM 0 HD22 LEU A 10 16.478 9.120 -5.633 1.00 5.82 H new ATOM 0 HD23 LEU A 10 18.079 9.725 -5.144 1.00 5.82 H new ATOM 181 N ARG A 11 18.535 3.733 -5.142 1.00 3.22 N ATOM 182 CA ARG A 11 17.950 2.542 -5.743 1.00 3.83 C ATOM 183 C ARG A 11 17.731 1.449 -4.699 1.00 3.89 C ATOM 184 O ARG A 11 17.033 0.469 -4.954 1.00 4.53 O ATOM 185 CB ARG A 11 18.850 2.018 -6.865 1.00 4.72 C ATOM 186 CG ARG A 11 19.097 3.035 -7.964 1.00 5.10 C ATOM 187 CD ARG A 11 19.991 2.471 -9.057 1.00 6.23 C ATOM 188 NE ARG A 11 21.326 2.148 -8.558 1.00 6.90 N ATOM 189 CZ ARG A 11 22.393 2.019 -9.340 1.00 7.99 C ATOM 190 NH1 ARG A 11 22.285 2.193 -10.651 1.00 8.52 N ATOM 191 NH2 ARG A 11 23.570 1.718 -8.810 1.00 8.73 N ATOM 0 H ARG A 11 19.548 3.801 -5.243 1.00 3.22 H new ATOM 0 HA ARG A 11 16.981 2.817 -6.159 1.00 3.83 H new ATOM 0 HB2 ARG A 11 19.807 1.713 -6.441 1.00 4.72 H new ATOM 0 HB3 ARG A 11 18.395 1.128 -7.299 1.00 4.72 H new ATOM 0 HG2 ARG A 11 18.145 3.344 -8.395 1.00 5.10 H new ATOM 0 HG3 ARG A 11 19.559 3.926 -7.539 1.00 5.10 H new ATOM 0 HD2 ARG A 11 19.533 1.574 -9.474 1.00 6.23 H new ATOM 0 HD3 ARG A 11 20.072 3.194 -9.869 1.00 6.23 H new ATOM 0 HE ARG A 11 21.446 2.014 -7.554 1.00 6.90 H new ATOM 0 HH11 ARG A 11 21.381 2.427 -11.062 1.00 8.52 H new ATOM 0 HH12 ARG A 11 23.106 2.093 -11.248 1.00 8.52 H new ATOM 0 HH21 ARG A 11 23.657 1.585 -7.802 1.00 8.73 H new ATOM 0 HH22 ARG A 11 24.389 1.619 -9.410 1.00 8.73 H new ATOM 205 N THR A 12 18.331 1.626 -3.525 1.00 3.70 N ATOM 206 CA THR A 12 18.197 0.651 -2.448 1.00 4.16 C ATOM 207 C THR A 12 17.532 1.269 -1.222 1.00 3.92 C ATOM 208 O THR A 12 16.758 0.609 -0.529 1.00 4.67 O ATOM 209 CB THR A 12 19.565 0.068 -2.043 1.00 5.12 C ATOM 210 OG1 THR A 12 19.407 -0.841 -0.947 1.00 5.44 O ATOM 211 CG2 THR A 12 20.536 1.173 -1.654 1.00 5.83 C ATOM 0 H THR A 12 18.912 2.432 -3.296 1.00 3.70 H new ATOM 0 HA THR A 12 17.568 -0.154 -2.828 1.00 4.16 H new ATOM 0 HB THR A 12 19.973 -0.465 -2.902 1.00 5.12 H new ATOM 0 HG1 THR A 12 20.281 -1.208 -0.697 1.00 5.44 H new ATOM 0 HG21 THR A 12 21.493 0.734 -1.373 1.00 5.83 H new ATOM 0 HG22 THR A 12 20.680 1.845 -2.500 1.00 5.83 H new ATOM 0 HG23 THR A 12 20.132 1.732 -0.810 1.00 5.83 H new ATOM 219 N ASP A 13 17.839 2.535 -0.959 1.00 3.22 N ATOM 220 CA ASP A 13 17.269 3.236 0.185 1.00 3.33 C ATOM 221 C ASP A 13 16.491 4.467 -0.266 1.00 3.09 C ATOM 222 O ASP A 13 17.054 5.389 -0.857 1.00 3.22 O ATOM 223 CB ASP A 13 18.370 3.644 1.165 1.00 3.75 C ATOM 224 CG ASP A 13 19.139 2.451 1.697 1.00 4.30 C ATOM 225 OD1 ASP A 13 18.536 1.630 2.420 1.00 4.78 O ATOM 226 OD2 ASP A 13 20.345 2.336 1.391 1.00 4.64 O ATOM 0 H ASP A 13 18.479 3.096 -1.522 1.00 3.22 H new ATOM 0 HA ASP A 13 16.581 2.557 0.689 1.00 3.33 H new ATOM 0 HB2 ASP A 13 19.060 4.326 0.669 1.00 3.75 H new ATOM 0 HB3 ASP A 13 17.927 4.189 1.999 1.00 3.75 H new