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+ 169:sc= -0.0345 (180deg=-0.239) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 9 ASN : amide:sc= -3.18! K(o=-3.2!,f=-2.1) USER MOD Single : A 12 THR OG1 : rot 54:sc= 0.53 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 17.647 15.785 0.653 1.00 13.72 N ATOM 19 CA LYS A 2 18.744 15.728 1.613 1.00 13.19 C ATOM 20 C LYS A 2 19.144 14.285 1.896 1.00 12.05 C ATOM 21 O LYS A 2 18.292 13.396 1.950 1.00 11.96 O ATOM 22 CB LYS A 2 18.348 16.426 2.914 1.00 13.87 C ATOM 23 CG LYS A 2 19.467 16.483 3.942 1.00 14.32 C ATOM 24 CD LYS A 2 19.036 17.212 5.204 1.00 15.08 C ATOM 25 CE LYS A 2 18.005 16.415 5.984 1.00 15.61 C ATOM 26 NZ LYS A 2 17.523 17.153 7.185 1.00 16.09 N ATOM 0 HA LYS A 2 19.601 16.244 1.180 1.00 13.19 H new ATOM 0 HB2 LYS A 2 18.023 17.441 2.687 1.00 13.87 H new ATOM 0 HB3 LYS A 2 17.493 15.908 3.349 1.00 13.87 H new ATOM 0 HG2 LYS A 2 19.780 15.470 4.196 1.00 14.32 H new ATOM 0 HG3 LYS A 2 20.333 16.985 3.510 1.00 14.32 H new ATOM 0 HD2 LYS A 2 19.906 17.397 5.834 1.00 15.08 H new ATOM 0 HD3 LYS A 2 18.621 18.185 4.940 1.00 15.08 H new ATOM 0 HE2 LYS A 2 17.159 16.184 5.336 1.00 15.61 H new ATOM 0 HE3 LYS A 2 18.439 15.464 6.293 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 16.821 16.575 7.689 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 18.326 17.351 7.816 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 17.085 18.049 6.889 1.00 16.09 H new ATOM 40 N LEU A 3 20.446 14.065 2.078 1.00 11.32 N ATOM 41 CA LEU A 3 20.983 12.733 2.357 1.00 10.29 C ATOM 42 C LEU A 3 20.761 11.792 1.174 1.00 9.21 C ATOM 43 O LEU A 3 19.685 11.765 0.579 1.00 9.00 O ATOM 44 CB LEU A 3 20.350 12.144 3.622 1.00 10.27 C ATOM 45 CG LEU A 3 20.867 10.761 4.024 1.00 10.39 C ATOM 46 CD1 LEU A 3 22.356 10.815 4.337 1.00 10.65 C ATOM 47 CD2 LEU A 3 20.087 10.228 5.218 1.00 10.84 C ATOM 0 H LEU A 3 21.153 14.799 2.037 1.00 11.32 H new ATOM 0 HA LEU A 3 22.056 12.837 2.519 1.00 10.29 H new ATOM 0 HB2 LEU A 3 20.521 12.833 4.449 1.00 10.27 H new ATOM 0 HB3 LEU A 3 19.272 12.083 3.475 1.00 10.27 H new ATOM 0 HG LEU A 3 20.719 10.081 3.185 1.00 10.39 H new ATOM 0 HD11 LEU A 3 22.704 9.822 4.621 1.00 10.65 H new ATOM 0 HD12 LEU A 3 22.901 11.153 3.456 1.00 10.65 H new ATOM 0 HD13 LEU A 3 22.530 11.509 5.159 1.00 10.65 H new ATOM 0 HD21 LEU A 3 20.467 9.244 5.491 1.00 10.84 H new ATOM 0 HD22 LEU A 3 20.203 10.909 6.062 1.00 10.84 H new ATOM 0 HD23 LEU A 3 19.031 10.150 4.957 1.00 10.84 H new ATOM 59 N LYS A 4 21.792 11.024 0.840 1.00 8.75 N ATOM 60 CA LYS A 4 21.715 10.084 -0.271 1.00 7.88 C ATOM 61 C LYS A 4 21.349 8.686 0.214 1.00 6.56 C ATOM 62 O LYS A 4 21.199 8.454 1.415 1.00 6.12 O ATOM 63 CB LYS A 4 23.053 10.042 -1.011 1.00 8.37 C ATOM 64 CG LYS A 4 23.471 11.385 -1.581 1.00 9.77 C ATOM 65 CD LYS A 4 24.966 11.431 -1.847 1.00 10.39 C ATOM 66 CE LYS A 4 25.381 12.754 -2.470 1.00 11.36 C ATOM 67 NZ LYS A 4 25.033 13.909 -1.598 1.00 12.01 N ATOM 0 H LYS A 4 22.690 11.034 1.323 1.00 8.75 H new ATOM 0 HA LYS A 4 20.933 10.425 -0.950 1.00 7.88 H new ATOM 0 HB2 LYS A 4 23.826 9.689 -0.328 1.00 8.37 H new ATOM 0 HB3 LYS A 4 22.988 9.316 -1.822 1.00 8.37 H new ATOM 0 HG2 LYS A 4 22.929 11.574 -2.507 1.00 9.77 H new ATOM 0 HG3 LYS A 4 23.199 12.178 -0.885 1.00 9.77 H new ATOM 0 HD2 LYS A 4 25.507 11.282 -0.913 1.00 10.39 H new ATOM 0 HD3 LYS A 4 25.244 10.612 -2.511 1.00 10.39 H new ATOM 0 HE2 LYS A 4 26.455 12.748 -2.654 1.00 11.36 H new ATOM 0 HE3 LYS A 4 24.893 12.869 -3.438 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 25.492 14.769 -1.961 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 24.002 14.042 -1.594 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 25.362 13.724 -0.629 1.00 12.01 H new ATOM 81 N GLN A 5 21.207 7.759 -0.728 1.00 6.18 N ATOM 82 CA GLN A 5 20.864 6.381 -0.401 1.00 5.10 C ATOM 83 C GLN A 5 22.114 5.583 -0.041 1.00 4.85 C ATOM 84 O GLN A 5 22.118 4.832 0.934 1.00 5.41 O ATOM 85 CB GLN A 5 20.139 5.722 -1.579 1.00 5.37 C ATOM 86 CG GLN A 5 20.884 5.837 -2.898 1.00 6.31 C ATOM 87 CD GLN A 5 20.122 5.222 -4.055 1.00 6.77 C ATOM 88 OE1 GLN A 5 18.892 5.192 -4.056 1.00 6.74 O ATOM 89 NE2 GLN A 5 20.851 4.730 -5.048 1.00 7.51 N ATOM 0 H GLN A 5 21.325 7.938 -1.725 1.00 6.18 H new ATOM 0 HA GLN A 5 20.200 6.389 0.464 1.00 5.10 H new ATOM 0 HB2 GLN A 5 19.981 4.668 -1.352 1.00 5.37 H new ATOM 0 HB3 GLN A 5 19.154 6.176 -1.688 1.00 5.37 H new ATOM 0 HG2 GLN A 5 21.075 6.888 -3.112 1.00 6.31 H new ATOM 0 HG3 GLN A 5 21.854 5.349 -2.807 1.00 6.31 H new ATOM 0 HE21 GLN A 5 21.869 4.777 -5.005 1.00 7.51 H new ATOM 0 HE22 GLN A 5 20.394 4.305 -5.855 1.00 7.51 H new ATOM 98 N ASP A 6 23.173 5.761 -0.832 1.00 4.37 N ATOM 99 CA ASP A 6 24.437 5.070 -0.604 1.00 4.44 C ATOM 100 C ASP A 6 24.257 3.554 -0.632 1.00 3.95 C ATOM 101 O ASP A 6 23.711 2.967 0.303 1.00 4.03 O ATOM 102 CB ASP A 6 25.045 5.502 0.731 1.00 5.16 C ATOM 103 CG ASP A 6 25.300 6.995 0.792 1.00 6.02 C ATOM 104 OD1 ASP A 6 24.354 7.748 1.109 1.00 6.55 O ATOM 105 OD2 ASP A 6 26.447 7.415 0.524 1.00 6.42 O ATOM 0 H ASP A 6 23.177 6.383 -1.641 1.00 4.37 H new ATOM 0 HA ASP A 6 25.116 5.344 -1.412 1.00 4.44 H new ATOM 0 HB2 ASP A 6 24.375 5.217 1.542 1.00 5.16 H new ATOM 0 HB3 ASP A 6 25.982 4.969 0.890 1.00 5.16 H new ATOM 110 N ILE A 7 24.735 2.924 -1.701 1.00 4.03 N ATOM 111 CA ILE A 7 24.625 1.476 -1.847 1.00 4.18 C ATOM 112 C ILE A 7 25.731 0.768 -1.065 1.00 4.03 C ATOM 113 O ILE A 7 26.078 -0.377 -1.351 1.00 4.59 O ATOM 114 CB ILE A 7 24.696 1.051 -3.330 1.00 5.06 C ATOM 115 CG1 ILE A 7 23.908 2.030 -4.206 1.00 5.77 C ATOM 116 CG2 ILE A 7 24.157 -0.363 -3.503 1.00 5.52 C ATOM 117 CD1 ILE A 7 24.072 1.782 -5.693 1.00 6.57 C ATOM 0 H ILE A 7 25.202 3.392 -2.478 1.00 4.03 H new ATOM 0 HA ILE A 7 23.654 1.184 -1.446 1.00 4.18 H new ATOM 0 HB ILE A 7 25.740 1.067 -3.644 1.00 5.06 H new ATOM 0 HG12 ILE A 7 22.851 1.964 -3.950 1.00 5.77 H new ATOM 0 HG13 ILE A 7 24.228 3.047 -3.978 1.00 5.77 H new ATOM 0 HG21 ILE A 7 24.214 -0.648 -4.554 1.00 5.52 H new ATOM 0 HG22 ILE A 7 24.752 -1.055 -2.907 1.00 5.52 H new ATOM 0 HG23 ILE A 7 23.119 -0.400 -3.173 1.00 5.52 H new ATOM 0 HD11 ILE A 7 23.486 2.513 -6.251 1.00 6.57 H new ATOM 0 HD12 ILE A 7 25.123 1.877 -5.964 1.00 6.57 H new ATOM 0 HD13 ILE A 7 23.725 0.778 -5.935 1.00 6.57 H new ATOM 129 N LEU A 8 26.275 1.461 -0.070 1.00 3.78 N ATOM 130 CA LEU A 8 27.340 0.906 0.756 1.00 4.24 C ATOM 131 C LEU A 8 26.870 0.748 2.197 1.00 4.15 C ATOM 132 O LEU A 8 27.657 0.423 3.087 1.00 4.91 O ATOM 133 CB LEU A 8 28.578 1.808 0.707 1.00 5.10 C ATOM 134 CG LEU A 8 29.103 2.121 -0.699 1.00 6.03 C ATOM 135 CD1 LEU A 8 30.215 3.157 -0.632 1.00 6.66 C ATOM 136 CD2 LEU A 8 29.599 0.854 -1.380 1.00 6.63 C ATOM 0 H LEU A 8 25.995 2.409 0.184 1.00 3.78 H new ATOM 0 HA LEU A 8 27.602 -0.076 0.362 1.00 4.24 H new ATOM 0 HB2 LEU A 8 28.343 2.748 1.207 1.00 5.10 H new ATOM 0 HB3 LEU A 8 29.376 1.334 1.278 1.00 5.10 H new ATOM 0 HG LEU A 8 28.282 2.530 -1.289 1.00 6.03 H new ATOM 0 HD11 LEU A 8 30.577 3.368 -1.638 1.00 6.66 H new ATOM 0 HD12 LEU A 8 29.832 4.074 -0.184 1.00 6.66 H new ATOM 0 HD13 LEU A 8 31.035 2.772 -0.025 1.00 6.66 H new ATOM 0 HD21 LEU A 8 29.968 1.097 -2.377 1.00 6.63 H new ATOM 0 HD22 LEU A 8 30.406 0.417 -0.792 1.00 6.63 H new ATOM 0 HD23 LEU A 8 28.780 0.140 -1.460 1.00 6.63 H new ATOM 148 N ASN A 9 25.576 0.977 2.420 1.00 3.64 N ATOM 149 CA ASN A 9 24.999 0.865 3.753 1.00 4.09 C ATOM 150 C ASN A 9 23.479 0.765 3.692 1.00 3.65 C ATOM 151 O ASN A 9 22.871 -0.026 4.414 1.00 4.39 O ATOM 152 CB ASN A 9 25.408 2.065 4.609 1.00 4.82 C ATOM 153 CG ASN A 9 25.193 3.384 3.893 1.00 5.28 C ATOM 154 OD1 ASN A 9 26.083 3.884 3.207 1.00 5.88 O ATOM 155 ND2 ASN A 9 24.004 3.954 4.049 1.00 5.40 N ATOM 0 H ASN A 9 24.911 1.241 1.693 1.00 3.64 H new ATOM 0 HA ASN A 9 25.382 -0.049 4.207 1.00 4.09 H new ATOM 0 HB2 ASN A 9 24.834 2.060 5.536 1.00 4.82 H new ATOM 0 HB3 ASN A 9 26.458 1.971 4.884 1.00 4.82 H new ATOM 0 HD21 ASN A 9 23.800 4.842 3.590 1.00 5.40 H new ATOM 0 HD22 ASN A 9 23.295 3.504 4.627 1.00 5.40 H new ATOM 162 N LEU A 10 22.870 1.566 2.825 1.00 2.89 N ATOM 163 CA LEU A 10 21.416 1.570 2.675 1.00 3.16 C ATOM 164 C LEU A 10 21.007 1.355 1.221 1.00 3.00 C ATOM 165 O LEU A 10 21.233 2.210 0.367 1.00 3.34 O ATOM 166 CB LEU A 10 20.825 2.888 3.186 1.00 4.00 C ATOM 167 CG LEU A 10 20.226 2.840 4.598 1.00 4.95 C ATOM 168 CD1 LEU A 10 19.088 1.832 4.666 1.00 5.53 C ATOM 169 CD2 LEU A 10 21.296 2.506 5.628 1.00 5.82 C ATOM 0 H LEU A 10 23.358 2.221 2.215 1.00 2.89 H new ATOM 0 HA LEU A 10 21.024 0.745 3.270 1.00 3.16 H new ATOM 0 HB2 LEU A 10 21.606 3.648 3.167 1.00 4.00 H new ATOM 0 HB3 LEU A 10 20.049 3.211 2.492 1.00 4.00 H new ATOM 0 HG LEU A 10 19.825 3.827 4.829 1.00 4.95 H new ATOM 0 HD11 LEU A 10 18.678 1.814 5.676 1.00 5.53 H new ATOM 0 HD12 LEU A 10 18.307 2.117 3.962 1.00 5.53 H new ATOM 0 HD13 LEU A 10 19.464 0.841 4.409 1.00 5.53 H new ATOM 0 HD21 LEU A 10 20.848 2.477 6.621 1.00 5.82 H new ATOM 0 HD22 LEU A 10 21.731 1.534 5.398 1.00 5.82 H new ATOM 0 HD23 LEU A 10 22.075 3.268 5.603 1.00 5.82 H new ATOM 181 N ARG A 11 20.400 0.205 0.955 1.00 3.22 N ATOM 182 CA ARG A 11 19.949 -0.135 -0.390 1.00 3.83 C ATOM 183 C ARG A 11 18.793 0.764 -0.822 1.00 3.89 C ATOM 184 O ARG A 11 18.451 1.727 -0.134 1.00 4.53 O ATOM 185 CB ARG A 11 19.514 -1.598 -0.445 1.00 4.72 C ATOM 186 CG ARG A 11 20.618 -2.574 -0.081 1.00 5.10 C ATOM 187 CD ARG A 11 20.141 -4.015 -0.179 1.00 6.23 C ATOM 188 NE ARG A 11 19.036 -4.286 0.735 1.00 6.90 N ATOM 189 CZ ARG A 11 18.391 -5.447 0.792 1.00 7.99 C ATOM 190 NH1 ARG A 11 18.735 -6.445 -0.015 1.00 8.52 N ATOM 191 NH2 ARG A 11 17.399 -5.613 1.655 1.00 8.73 N ATOM 0 H ARG A 11 20.208 -0.511 1.656 1.00 3.22 H new ATOM 0 HA ARG A 11 20.782 0.020 -1.076 1.00 3.83 H new ATOM 0 HB2 ARG A 11 18.673 -1.744 0.233 1.00 4.72 H new ATOM 0 HB3 ARG A 11 19.157 -1.825 -1.450 1.00 4.72 H new ATOM 0 HG2 ARG A 11 21.470 -2.426 -0.744 1.00 5.10 H new ATOM 0 HG3 ARG A 11 20.964 -2.372 0.933 1.00 5.10 H new ATOM 0 HD2 ARG A 11 19.826 -4.224 -1.201 1.00 6.23 H new ATOM 0 HD3 ARG A 11 20.969 -4.688 0.044 1.00 6.23 H new ATOM 0 HE ARG A 11 18.741 -3.541 1.367 1.00 6.90 H new ATOM 0 HH11 ARG A 11 19.497 -6.322 -0.682 1.00 8.52 H new ATOM 0 HH12 ARG A 11 18.237 -7.334 0.032 1.00 8.52 H new ATOM 0 HH21 ARG A 11 17.130 -4.850 2.276 1.00 8.73 H new ATOM 0 HH22 ARG A 11 16.904 -6.504 1.698 1.00 8.73 H new ATOM 205 N THR A 12 18.196 0.443 -1.965 1.00 3.70 N ATOM 206 CA THR A 12 17.080 1.218 -2.488 1.00 4.16 C ATOM 207 C THR A 12 15.811 0.959 -1.684 1.00 3.92 C ATOM 208 O THR A 12 14.986 0.125 -2.055 1.00 4.67 O ATOM 209 CB THR A 12 16.812 0.900 -3.972 1.00 5.12 C ATOM 210 OG1 THR A 12 16.624 -0.510 -4.147 1.00 5.44 O ATOM 211 CG2 THR A 12 17.967 1.373 -4.843 1.00 5.83 C ATOM 0 H THR A 12 18.468 -0.350 -2.546 1.00 3.70 H new ATOM 0 HA THR A 12 17.357 2.268 -2.400 1.00 4.16 H new ATOM 0 HB THR A 12 15.907 1.427 -4.275 1.00 5.12 H new ATOM 0 HG1 THR A 12 15.923 -0.825 -3.539 1.00 5.44 H new ATOM 0 HG21 THR A 12 17.756 1.138 -5.886 1.00 5.83 H new ATOM 0 HG22 THR A 12 18.090 2.450 -4.731 1.00 5.83 H new ATOM 0 HG23 THR A 12 18.884 0.870 -4.536 1.00 5.83 H new ATOM 219 N ASP A 13 15.672 1.677 -0.575 1.00 3.22 N ATOM 220 CA ASP A 13 14.506 1.532 0.288 1.00 3.33 C ATOM 221 C ASP A 13 13.933 2.897 0.660 1.00 3.09 C ATOM 222 O ASP A 13 14.601 3.707 1.304 1.00 3.22 O ATOM 223 CB ASP A 13 14.875 0.760 1.556 1.00 3.75 C ATOM 224 CG ASP A 13 13.711 0.642 2.520 1.00 4.30 C ATOM 225 OD1 ASP A 13 12.907 -0.300 2.363 1.00 4.78 O ATOM 226 OD2 ASP A 13 13.607 1.489 3.431 1.00 4.64 O ATOM 0 H ASP A 13 16.352 2.365 -0.253 1.00 3.22 H new ATOM 0 HA ASP A 13 13.747 0.974 -0.260 1.00 3.33 H new ATOM 0 HB2 ASP A 13 15.220 -0.237 1.283 1.00 3.75 H new ATOM 0 HB3 ASP A 13 15.706 1.260 2.054 1.00 3.75 H new