USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 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+ -165:sc= -0.0421 (180deg=-0.296) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= -0.0261 (180deg=-0.203) USER MOD Single : A 5 GLN : amide:sc= -1.01 K(o=-1,f=-0.092) USER MOD Single : A 9 ASN : amide:sc= -2.15! K(o=-2.1!,f=-1.1) USER MOD Single : A 12 THR OG1 : rot 18:sc= 0.94 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 26.106 2.917 3.127 1.00 13.72 N ATOM 19 CA LYS A 2 25.107 2.647 4.154 1.00 13.19 C ATOM 20 C LYS A 2 24.097 3.787 4.251 1.00 12.05 C ATOM 21 O LYS A 2 23.077 3.668 4.930 1.00 11.96 O ATOM 22 CB LYS A 2 25.787 2.429 5.508 1.00 13.87 C ATOM 23 CG LYS A 2 26.692 3.575 5.924 1.00 14.32 C ATOM 24 CD LYS A 2 27.437 3.258 7.210 1.00 15.08 C ATOM 25 CE LYS A 2 28.342 4.407 7.628 1.00 15.61 C ATOM 26 NZ LYS A 2 29.314 4.765 6.559 1.00 16.09 N ATOM 0 HA LYS A 2 24.570 1.740 3.874 1.00 13.19 H new ATOM 0 HB2 LYS A 2 25.022 2.286 6.271 1.00 13.87 H new ATOM 0 HB3 LYS A 2 26.373 1.511 5.468 1.00 13.87 H new ATOM 0 HG2 LYS A 2 27.408 3.781 5.129 1.00 14.32 H new ATOM 0 HG3 LYS A 2 26.098 4.478 6.060 1.00 14.32 H new ATOM 0 HD2 LYS A 2 26.721 3.050 8.005 1.00 15.08 H new ATOM 0 HD3 LYS A 2 28.033 2.355 7.074 1.00 15.08 H new ATOM 0 HE2 LYS A 2 27.734 5.278 7.872 1.00 15.61 H new ATOM 0 HE3 LYS A 2 28.883 4.132 8.533 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 30.066 5.362 6.959 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 29.733 3.898 6.166 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 28.824 5.286 5.804 1.00 16.09 H new ATOM 40 N LEU A 3 24.386 4.890 3.566 1.00 11.32 N ATOM 41 CA LEU A 3 23.503 6.047 3.570 1.00 10.29 C ATOM 42 C LEU A 3 22.453 5.937 2.469 1.00 9.21 C ATOM 43 O LEU A 3 22.391 4.938 1.753 1.00 9.00 O ATOM 44 CB LEU A 3 24.304 7.341 3.397 1.00 10.27 C ATOM 45 CG LEU A 3 25.176 7.736 4.592 1.00 10.39 C ATOM 46 CD1 LEU A 3 26.415 6.858 4.667 1.00 10.65 C ATOM 47 CD2 LEU A 3 25.567 9.204 4.501 1.00 10.84 C ATOM 0 H LEU A 3 25.227 5.005 3.001 1.00 11.32 H new ATOM 0 HA LEU A 3 22.995 6.073 4.534 1.00 10.29 H new ATOM 0 HB2 LEU A 3 24.943 7.239 2.520 1.00 10.27 H new ATOM 0 HB3 LEU A 3 23.608 8.155 3.191 1.00 10.27 H new ATOM 0 HG LEU A 3 24.597 7.587 5.503 1.00 10.39 H new ATOM 0 HD11 LEU A 3 27.021 7.156 5.523 1.00 10.65 H new ATOM 0 HD12 LEU A 3 26.116 5.816 4.779 1.00 10.65 H new ATOM 0 HD13 LEU A 3 26.998 6.972 3.753 1.00 10.65 H new ATOM 0 HD21 LEU A 3 26.187 9.469 5.358 1.00 10.84 H new ATOM 0 HD22 LEU A 3 26.127 9.375 3.581 1.00 10.84 H new ATOM 0 HD23 LEU A 3 24.668 9.820 4.499 1.00 10.84 H new ATOM 59 N LYS A 4 21.637 6.981 2.337 1.00 8.75 N ATOM 60 CA LYS A 4 20.585 7.021 1.328 1.00 7.88 C ATOM 61 C LYS A 4 19.746 5.745 1.345 1.00 6.56 C ATOM 62 O LYS A 4 19.752 4.973 0.387 1.00 6.12 O ATOM 63 CB LYS A 4 21.200 7.229 -0.056 1.00 8.37 C ATOM 64 CG LYS A 4 22.268 8.311 -0.085 1.00 9.77 C ATOM 65 CD LYS A 4 21.703 9.671 0.293 1.00 10.39 C ATOM 66 CE LYS A 4 22.783 10.741 0.302 1.00 11.36 C ATOM 67 NZ LYS A 4 23.418 10.901 -1.034 1.00 12.01 N ATOM 0 H LYS A 4 21.687 7.815 2.922 1.00 8.75 H new ATOM 0 HA LYS A 4 19.925 7.857 1.561 1.00 7.88 H new ATOM 0 HB2 LYS A 4 21.635 6.290 -0.397 1.00 8.37 H new ATOM 0 HB3 LYS A 4 20.410 7.489 -0.761 1.00 8.37 H new ATOM 0 HG2 LYS A 4 23.072 8.047 0.603 1.00 9.77 H new ATOM 0 HG3 LYS A 4 22.706 8.363 -1.082 1.00 9.77 H new ATOM 0 HD2 LYS A 4 20.920 9.949 -0.412 1.00 10.39 H new ATOM 0 HD3 LYS A 4 21.239 9.612 1.278 1.00 10.39 H new ATOM 0 HE2 LYS A 4 22.350 11.691 0.614 1.00 11.36 H new ATOM 0 HE3 LYS A 4 23.545 10.481 1.037 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 23.997 11.765 -1.042 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 24.022 10.078 -1.232 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 22.680 10.972 -1.763 1.00 12.01 H new ATOM 81 N GLN A 5 19.027 5.534 2.445 1.00 6.18 N ATOM 82 CA GLN A 5 18.176 4.356 2.598 1.00 5.10 C ATOM 83 C GLN A 5 18.974 3.070 2.397 1.00 4.85 C ATOM 84 O GLN A 5 20.206 3.086 2.380 1.00 5.41 O ATOM 85 CB GLN A 5 17.013 4.408 1.605 1.00 5.37 C ATOM 86 CG GLN A 5 16.163 5.663 1.726 1.00 6.31 C ATOM 87 CD GLN A 5 15.597 5.867 3.120 1.00 6.77 C ATOM 88 OE1 GLN A 5 15.405 6.999 3.562 1.00 6.74 O ATOM 89 NE2 GLN A 5 15.322 4.770 3.820 1.00 7.51 N ATOM 0 H GLN A 5 19.017 6.165 3.246 1.00 6.18 H new ATOM 0 HA GLN A 5 17.780 4.358 3.614 1.00 5.10 H new ATOM 0 HB2 GLN A 5 17.409 4.344 0.591 1.00 5.37 H new ATOM 0 HB3 GLN A 5 16.379 3.534 1.755 1.00 5.37 H new ATOM 0 HG2 GLN A 5 16.765 6.530 1.454 1.00 6.31 H new ATOM 0 HG3 GLN A 5 15.342 5.609 1.011 1.00 6.31 H new ATOM 0 HE21 GLN A 5 15.496 3.850 3.416 1.00 7.51 H new ATOM 0 HE22 GLN A 5 14.937 4.849 4.761 1.00 7.51 H new ATOM 98 N ASP A 6 18.263 1.955 2.250 1.00 4.37 N ATOM 99 CA ASP A 6 18.904 0.660 2.051 1.00 4.44 C ATOM 100 C ASP A 6 18.657 0.138 0.639 1.00 3.95 C ATOM 101 O ASP A 6 17.534 -0.224 0.289 1.00 4.03 O ATOM 102 CB ASP A 6 18.386 -0.351 3.078 1.00 5.16 C ATOM 103 CG ASP A 6 18.638 0.096 4.505 1.00 6.02 C ATOM 104 OD1 ASP A 6 19.755 -0.138 5.011 1.00 6.42 O ATOM 105 OD2 ASP A 6 17.717 0.679 5.115 1.00 6.55 O ATOM 0 H ASP A 6 17.244 1.923 2.265 1.00 4.37 H new ATOM 0 HA ASP A 6 19.978 0.791 2.186 1.00 4.44 H new ATOM 0 HB2 ASP A 6 17.316 -0.500 2.930 1.00 5.16 H new ATOM 0 HB3 ASP A 6 18.868 -1.314 2.911 1.00 5.16 H new ATOM 110 N ILE A 7 19.715 0.103 -0.166 1.00 4.03 N ATOM 111 CA ILE A 7 19.616 -0.374 -1.540 1.00 4.18 C ATOM 112 C ILE A 7 20.088 -1.824 -1.641 1.00 4.03 C ATOM 113 O ILE A 7 20.484 -2.290 -2.710 1.00 4.59 O ATOM 114 CB ILE A 7 20.450 0.503 -2.501 1.00 5.06 C ATOM 115 CG1 ILE A 7 20.349 1.978 -2.097 1.00 5.77 C ATOM 116 CG2 ILE A 7 19.981 0.312 -3.937 1.00 5.52 C ATOM 117 CD1 ILE A 7 21.270 2.888 -2.881 1.00 6.57 C ATOM 0 H ILE A 7 20.651 0.400 0.111 1.00 4.03 H new ATOM 0 HA ILE A 7 18.567 -0.312 -1.831 1.00 4.18 H new ATOM 0 HB ILE A 7 21.494 0.195 -2.435 1.00 5.06 H new ATOM 0 HG12 ILE A 7 19.321 2.313 -2.232 1.00 5.77 H new ATOM 0 HG13 ILE A 7 20.578 2.071 -1.035 1.00 5.77 H new ATOM 0 HG21 ILE A 7 20.579 0.937 -4.601 1.00 5.52 H new ATOM 0 HG22 ILE A 7 20.096 -0.734 -4.221 1.00 5.52 H new ATOM 0 HG23 ILE A 7 18.932 0.596 -4.018 1.00 5.52 H new ATOM 0 HD11 ILE A 7 21.143 3.915 -2.540 1.00 6.57 H new ATOM 0 HD12 ILE A 7 22.304 2.580 -2.727 1.00 6.57 H new ATOM 0 HD13 ILE A 7 21.027 2.825 -3.942 1.00 6.57 H new ATOM 129 N LEU A 8 20.034 -2.535 -0.518 1.00 3.78 N ATOM 130 CA LEU A 8 20.457 -3.931 -0.474 1.00 4.24 C ATOM 131 C LEU A 8 19.251 -4.859 -0.434 1.00 4.15 C ATOM 132 O LEU A 8 19.362 -6.056 -0.698 1.00 4.91 O ATOM 133 CB LEU A 8 21.349 -4.184 0.745 1.00 5.10 C ATOM 134 CG LEU A 8 22.740 -3.544 0.693 1.00 6.03 C ATOM 135 CD1 LEU A 8 22.644 -2.028 0.762 1.00 6.66 C ATOM 136 CD2 LEU A 8 23.605 -4.073 1.826 1.00 6.63 C ATOM 0 H LEU A 8 19.701 -2.167 0.373 1.00 3.78 H new ATOM 0 HA LEU A 8 21.028 -4.139 -1.379 1.00 4.24 H new ATOM 0 HB2 LEU A 8 20.833 -3.817 1.632 1.00 5.10 H new ATOM 0 HB3 LEU A 8 21.469 -5.260 0.868 1.00 5.10 H new ATOM 0 HG LEU A 8 23.203 -3.811 -0.257 1.00 6.03 H new ATOM 0 HD11 LEU A 8 23.645 -1.598 0.723 1.00 6.66 H new ATOM 0 HD12 LEU A 8 22.059 -1.662 -0.081 1.00 6.66 H new ATOM 0 HD13 LEU A 8 22.159 -1.736 1.694 1.00 6.66 H new ATOM 0 HD21 LEU A 8 24.591 -3.610 1.778 1.00 6.63 H new ATOM 0 HD22 LEU A 8 23.139 -3.834 2.782 1.00 6.63 H new ATOM 0 HD23 LEU A 8 23.707 -5.154 1.732 1.00 6.63 H new ATOM 148 N ASN A 9 18.100 -4.293 -0.100 1.00 3.64 N ATOM 149 CA ASN A 9 16.861 -5.057 -0.018 1.00 4.09 C ATOM 150 C ASN A 9 15.754 -4.402 -0.840 1.00 3.65 C ATOM 151 O ASN A 9 14.901 -5.088 -1.404 1.00 4.39 O ATOM 152 CB ASN A 9 16.417 -5.193 1.439 1.00 4.82 C ATOM 153 CG ASN A 9 16.251 -3.848 2.119 1.00 5.28 C ATOM 154 OD1 ASN A 9 17.201 -3.303 2.681 1.00 5.88 O ATOM 155 ND2 ASN A 9 15.039 -3.307 2.073 1.00 5.40 N ATOM 0 H ASN A 9 17.997 -3.302 0.120 1.00 3.64 H new ATOM 0 HA ASN A 9 17.051 -6.049 -0.429 1.00 4.09 H new ATOM 0 HB2 ASN A 9 15.473 -5.737 1.479 1.00 4.82 H new ATOM 0 HB3 ASN A 9 17.150 -5.786 1.986 1.00 4.82 H new ATOM 0 HD21 ASN A 9 14.866 -2.404 2.515 1.00 5.40 H new ATOM 0 HD22 ASN A 9 14.281 -3.795 1.596 1.00 5.40 H new ATOM 162 N LEU A 10 15.771 -3.073 -0.904 1.00 2.89 N ATOM 163 CA LEU A 10 14.765 -2.332 -1.657 1.00 3.16 C ATOM 164 C LEU A 10 15.394 -1.172 -2.421 1.00 3.00 C ATOM 165 O LEU A 10 15.889 -0.215 -1.824 1.00 3.34 O ATOM 166 CB LEU A 10 13.671 -1.811 -0.719 1.00 4.00 C ATOM 167 CG LEU A 10 12.716 -2.879 -0.179 1.00 4.95 C ATOM 168 CD1 LEU A 10 11.790 -2.286 0.871 1.00 5.53 C ATOM 169 CD2 LEU A 10 11.908 -3.492 -1.313 1.00 5.82 C ATOM 0 H LEU A 10 16.469 -2.489 -0.444 1.00 2.89 H new ATOM 0 HA LEU A 10 14.318 -3.015 -2.379 1.00 3.16 H new ATOM 0 HB2 LEU A 10 14.146 -1.310 0.125 1.00 4.00 H new ATOM 0 HB3 LEU A 10 13.087 -1.058 -1.249 1.00 4.00 H new ATOM 0 HG LEU A 10 13.309 -3.665 0.289 1.00 4.95 H new ATOM 0 HD11 LEU A 10 11.119 -3.060 1.243 1.00 5.53 H new ATOM 0 HD12 LEU A 10 12.382 -1.891 1.697 1.00 5.53 H new ATOM 0 HD13 LEU A 10 11.205 -1.481 0.427 1.00 5.53 H new ATOM 0 HD21 LEU A 10 11.234 -4.249 -0.912 1.00 5.82 H new ATOM 0 HD22 LEU A 10 11.326 -2.714 -1.807 1.00 5.82 H new ATOM 0 HD23 LEU A 10 12.584 -3.953 -2.034 1.00 5.82 H new ATOM 181 N ARG A 11 15.369 -1.267 -3.747 1.00 3.22 N ATOM 182 CA ARG A 11 15.934 -0.229 -4.604 1.00 3.83 C ATOM 183 C ARG A 11 15.226 1.104 -4.385 1.00 3.89 C ATOM 184 O ARG A 11 14.078 1.280 -4.796 1.00 4.53 O ATOM 185 CB ARG A 11 15.831 -0.647 -6.073 1.00 4.72 C ATOM 186 CG ARG A 11 16.577 -1.935 -6.390 1.00 5.10 C ATOM 187 CD ARG A 11 16.326 -2.392 -7.818 1.00 6.23 C ATOM 188 NE ARG A 11 16.714 -1.379 -8.797 1.00 6.90 N ATOM 189 CZ ARG A 11 16.402 -1.445 -10.088 1.00 7.99 C ATOM 190 NH1 ARG A 11 15.698 -2.468 -10.554 1.00 8.52 N ATOM 191 NH2 ARG A 11 16.795 -0.488 -10.917 1.00 8.73 N ATOM 0 H ARG A 11 14.963 -2.054 -4.253 1.00 3.22 H new ATOM 0 HA ARG A 11 16.985 -0.103 -4.342 1.00 3.83 H new ATOM 0 HB2 ARG A 11 14.780 -0.771 -6.335 1.00 4.72 H new ATOM 0 HB3 ARG A 11 16.223 0.154 -6.699 1.00 4.72 H new ATOM 0 HG2 ARG A 11 17.646 -1.783 -6.239 1.00 5.10 H new ATOM 0 HG3 ARG A 11 16.265 -2.717 -5.697 1.00 5.10 H new ATOM 0 HD2 ARG A 11 16.883 -3.310 -8.007 1.00 6.23 H new ATOM 0 HD3 ARG A 11 15.269 -2.629 -7.942 1.00 6.23 H new ATOM 0 HE ARG A 11 17.254 -0.577 -8.472 1.00 6.90 H new ATOM 0 HH11 ARG A 11 15.394 -3.208 -9.921 1.00 8.52 H new ATOM 0 HH12 ARG A 11 15.461 -2.515 -11.545 1.00 8.52 H new ATOM 0 HH21 ARG A 11 17.338 0.301 -10.565 1.00 8.73 H new ATOM 0 HH22 ARG A 11 16.555 -0.540 -11.907 1.00 8.73 H new ATOM 205 N THR A 12 15.922 2.034 -3.731 1.00 3.70 N ATOM 206 CA THR A 12 15.378 3.361 -3.441 1.00 4.16 C ATOM 207 C THR A 12 13.982 3.278 -2.830 1.00 3.92 C ATOM 208 O THR A 12 12.978 3.265 -3.543 1.00 4.67 O ATOM 209 CB THR A 12 15.330 4.248 -4.702 1.00 5.12 C ATOM 210 OG1 THR A 12 14.559 3.613 -5.729 1.00 5.44 O ATOM 211 CG2 THR A 12 16.734 4.531 -5.216 1.00 5.83 C ATOM 0 H THR A 12 16.872 1.891 -3.389 1.00 3.70 H new ATOM 0 HA THR A 12 16.054 3.816 -2.717 1.00 4.16 H new ATOM 0 HB THR A 12 14.858 5.193 -4.433 1.00 5.12 H new ATOM 0 HG1 THR A 12 14.007 2.906 -5.334 1.00 5.44 H new ATOM 0 HG21 THR A 12 16.676 5.158 -6.106 1.00 5.83 H new ATOM 0 HG22 THR A 12 17.307 5.047 -4.445 1.00 5.83 H new ATOM 0 HG23 THR A 12 17.226 3.591 -5.466 1.00 5.83 H new ATOM 219 N ASP A 13 13.930 3.223 -1.502 1.00 3.22 N ATOM 220 CA ASP A 13 12.660 3.143 -0.787 1.00 3.33 C ATOM 221 C ASP A 13 12.514 4.304 0.194 1.00 3.09 C ATOM 222 O ASP A 13 13.183 4.343 1.226 1.00 3.22 O ATOM 223 CB ASP A 13 12.552 1.812 -0.040 1.00 3.75 C ATOM 224 CG ASP A 13 11.222 1.653 0.670 1.00 4.30 C ATOM 225 OD1 ASP A 13 10.275 1.129 0.047 1.00 4.78 O ATOM 226 OD2 ASP A 13 11.128 2.052 1.850 1.00 4.64 O ATOM 0 H ASP A 13 14.753 3.232 -0.899 1.00 3.22 H new ATOM 0 HA ASP A 13 11.855 3.206 -1.520 1.00 3.33 H new ATOM 0 HB2 ASP A 13 12.685 0.991 -0.745 1.00 3.75 H new ATOM 0 HB3 ASP A 13 13.360 1.741 0.688 1.00 3.75 H new