USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 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 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N ASN A 5 -14.693 -11.120 4.482 1.00 0.00 N ATOM 71 CA ASN A 5 -14.844 -12.368 3.686 1.00 0.00 C ATOM 72 C ASN A 5 -13.596 -12.542 2.760 1.00 0.00 C ATOM 73 O ASN A 5 -13.381 -11.754 1.834 1.00 0.00 O ATOM 74 CB ASN A 5 -16.193 -12.281 2.921 1.00 0.00 C ATOM 75 CG ASN A 5 -16.643 -13.594 2.274 1.00 0.00 C ATOM 76 OD1 ASN A 5 -17.263 -14.445 2.901 1.00 0.00 O ATOM 77 ND2 ASN A 5 -16.346 -13.812 1.016 1.00 0.00 N ATOM 0 HA ASN A 5 -14.879 -13.260 4.312 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -16.967 -11.947 3.612 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -16.108 -11.519 2.146 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -16.631 -14.683 0.568 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -15.830 -13.110 0.485 1.00 0.00 H new ATOM 84 N LYS A 6 -12.788 -13.590 3.003 1.00 0.00 N ATOM 85 CA LYS A 6 -11.582 -13.909 2.185 1.00 0.00 C ATOM 86 C LYS A 6 -11.582 -15.436 1.806 1.00 0.00 C ATOM 87 O LYS A 6 -11.503 -16.253 2.735 1.00 0.00 O ATOM 88 CB LYS A 6 -10.279 -13.418 2.892 1.00 0.00 C ATOM 89 CG LYS A 6 -9.906 -14.037 4.268 1.00 0.00 C ATOM 90 CD LYS A 6 -8.635 -13.453 4.928 1.00 0.00 C ATOM 91 CE LYS A 6 -7.315 -14.024 4.374 1.00 0.00 C ATOM 92 NZ LYS A 6 -6.158 -13.431 5.102 1.00 0.00 N ATOM 0 H LYS A 6 -12.944 -14.245 3.769 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.614 -13.361 1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.446 -13.594 2.212 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.360 -12.339 3.024 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.746 -13.901 4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.770 -15.111 4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.634 -12.371 4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.677 -13.641 6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.305 -15.109 4.481 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.234 -13.808 3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.272 -13.821 4.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.162 -12.398 4.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.231 -13.659 6.114 1.00 0.00 H new ATOM 106 N PRO A 7 -11.657 -15.900 0.517 1.00 0.00 N ATOM 107 CA PRO A 7 -11.645 -17.355 0.187 1.00 0.00 C ATOM 108 C PRO A 7 -10.339 -18.128 0.557 1.00 0.00 C ATOM 109 O PRO A 7 -9.227 -17.643 0.324 1.00 0.00 O ATOM 110 CB PRO A 7 -11.917 -17.373 -1.332 1.00 0.00 C ATOM 111 CG PRO A 7 -12.610 -16.044 -1.626 1.00 0.00 C ATOM 112 CD PRO A 7 -11.951 -15.057 -0.662 1.00 0.00 C ATOM 0 HA PRO A 7 -12.385 -17.887 0.785 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.990 -17.468 -1.898 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.548 -18.217 -1.610 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.469 -15.742 -2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -13.685 -16.109 -1.457 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.045 -14.622 -1.085 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.616 -14.230 -0.413 1.00 0.00 H new ATOM 120 N ARG A 8 -10.488 -19.340 1.117 1.00 0.00 N ATOM 121 CA ARG A 8 -9.336 -20.218 1.468 1.00 0.00 C ATOM 122 C ARG A 8 -9.493 -21.616 0.781 1.00 0.00 C ATOM 123 O ARG A 8 -10.157 -22.517 1.300 1.00 0.00 O ATOM 124 CB ARG A 8 -9.093 -20.208 3.008 1.00 0.00 C ATOM 125 CG ARG A 8 -10.184 -20.790 3.951 1.00 0.00 C ATOM 126 CD ARG A 8 -9.819 -20.735 5.451 1.00 0.00 C ATOM 127 NE ARG A 8 -10.024 -19.370 6.017 1.00 0.00 N ATOM 128 CZ ARG A 8 -9.546 -18.936 7.186 1.00 0.00 C ATOM 129 NH1 ARG A 8 -8.769 -19.649 7.965 1.00 0.00 N ATOM 130 NH2 ARG A 8 -9.868 -17.737 7.577 1.00 0.00 N ATOM 0 H ARG A 8 -11.397 -19.745 1.341 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.402 -19.831 1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.169 -20.754 3.198 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.919 -19.174 3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.113 -20.243 3.794 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.374 -21.827 3.672 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.428 -21.453 6.001 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.779 -21.032 5.584 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.575 -18.713 5.465 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.497 -20.593 7.689 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.436 -19.260 8.847 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.471 -17.155 6.995 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.518 -17.379 8.466 1.00 0.00 H new ATOM 144 N ARG A 9 -8.891 -21.778 -0.414 1.00 0.00 N ATOM 145 CA ARG A 9 -8.908 -23.055 -1.186 1.00 0.00 C ATOM 146 C ARG A 9 -7.433 -23.490 -1.522 1.00 0.00 C ATOM 147 O ARG A 9 -6.781 -22.761 -2.281 1.00 0.00 O ATOM 148 CB ARG A 9 -9.854 -22.940 -2.424 1.00 0.00 C ATOM 149 CG ARG A 9 -9.498 -21.932 -3.552 1.00 0.00 C ATOM 150 CD ARG A 9 -10.495 -21.962 -4.729 1.00 0.00 C ATOM 151 NE ARG A 9 -10.057 -21.027 -5.808 1.00 0.00 N ATOM 152 CZ ARG A 9 -10.593 -19.836 -6.087 1.00 0.00 C ATOM 153 NH1 ARG A 9 -11.590 -19.309 -5.421 1.00 0.00 N ATOM 154 NH2 ARG A 9 -10.096 -19.155 -7.080 1.00 0.00 N ATOM 0 H ARG A 9 -8.376 -21.031 -0.879 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.331 -23.860 -0.584 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.925 -23.929 -2.877 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.848 -22.685 -2.056 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.468 -20.925 -3.135 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.498 -22.152 -3.925 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.569 -22.975 -5.125 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.489 -21.683 -4.379 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.273 -21.327 -6.388 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.003 -19.814 -4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.953 -18.393 -5.686 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.319 -19.535 -7.620 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.484 -18.242 -7.317 1.00 0.00 H new ATOM 168 N PRO A 10 -6.838 -24.618 -1.020 1.00 0.00 N ATOM 169 CA PRO A 10 -5.447 -25.020 -1.381 1.00 0.00 C ATOM 170 C PRO A 10 -5.252 -25.433 -2.875 1.00 0.00 C ATOM 171 O PRO A 10 -5.943 -26.319 -3.384 1.00 0.00 O ATOM 172 CB PRO A 10 -5.147 -26.172 -0.398 1.00 0.00 C ATOM 173 CG PRO A 10 -6.146 -25.992 0.744 1.00 0.00 C ATOM 174 CD PRO A 10 -7.403 -25.464 0.052 1.00 0.00 C ATOM 0 HA PRO A 10 -4.755 -24.183 -1.293 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.269 -27.142 -0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.120 -26.123 -0.035 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.339 -26.933 1.259 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.776 -25.290 1.491 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.017 -26.271 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.033 -24.892 0.733 1.00 0.00 H new ATOM 182 N TYR A 11 -4.315 -24.779 -3.582 1.00 0.00 N ATOM 183 CA TYR A 11 -4.087 -25.042 -5.036 1.00 0.00 C ATOM 184 C TYR A 11 -3.318 -26.365 -5.382 1.00 0.00 C ATOM 185 O TYR A 11 -3.676 -27.020 -6.364 1.00 0.00 O ATOM 186 CB TYR A 11 -3.445 -23.769 -5.661 1.00 0.00 C ATOM 187 CG TYR A 11 -3.496 -23.717 -7.199 1.00 0.00 C ATOM 188 CD1 TYR A 11 -4.602 -23.161 -7.852 1.00 0.00 C ATOM 189 CD2 TYR A 11 -2.454 -24.262 -7.960 1.00 0.00 C ATOM 190 CE1 TYR A 11 -4.666 -23.150 -9.244 1.00 0.00 C ATOM 191 CE2 TYR A 11 -2.523 -24.256 -9.351 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.625 -23.699 -9.992 1.00 0.00 C ATOM 193 OH TYR A 11 -3.682 -23.698 -11.360 1.00 0.00 O ATOM 0 H TYR A 11 -3.701 -24.067 -3.185 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.059 -25.237 -5.490 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.952 -22.890 -5.263 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.404 -23.709 -5.342 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.410 -22.738 -7.274 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.594 -24.689 -7.466 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.520 -22.717 -9.743 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.720 -24.684 -9.933 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.874 -24.118 -11.721 1.00 0.00 H new ATOM 203 N ILE A 12 -2.270 -26.755 -4.628 1.00 0.00 N ATOM 204 CA ILE A 12 -1.525 -28.037 -4.877 1.00 0.00 C ATOM 205 C ILE A 12 -2.275 -29.381 -4.548 1.00 0.00 C ATOM 206 O ILE A 12 -1.871 -30.416 -5.086 1.00 0.00 O ATOM 207 CB ILE A 12 -0.067 -28.009 -4.283 1.00 0.00 C ATOM 208 CG1 ILE A 12 0.021 -27.819 -2.738 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.848 -26.998 -5.023 1.00 0.00 C ATOM 210 CD1 ILE A 12 1.302 -28.384 -2.095 1.00 0.00 C ATOM 0 H ILE A 12 -1.911 -26.213 -3.842 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.458 -28.061 -5.965 1.00 0.00 H new ATOM 0 HB ILE A 12 0.306 -29.017 -4.465 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.045 -26.755 -2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.843 -28.297 -2.276 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.843 -27.014 -4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.917 -27.272 -6.076 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.428 -25.996 -4.936 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.278 -28.207 -1.020 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.363 -29.456 -2.286 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.173 -27.889 -2.524 1.00 0.00 H new ATOM 222 N LEU A 13 -3.316 -29.387 -3.690 1.00 0.00 N ATOM 223 CA LEU A 13 -4.142 -30.593 -3.393 1.00 0.00 C ATOM 224 C LEU A 13 -5.629 -30.162 -3.225 1.00 0.00 C ATOM 225 O LEU A 13 -6.486 -30.632 -4.010 1.00 0.00 O ATOM 226 CB LEU A 13 -3.641 -31.336 -2.118 1.00 0.00 C ATOM 227 CG LEU A 13 -2.274 -32.068 -2.202 1.00 0.00 C ATOM 228 CD1 LEU A 13 -1.748 -32.387 -0.794 1.00 0.00 C ATOM 229 CD2 LEU A 13 -2.353 -33.364 -3.031 1.00 0.00 C ATOM 230 OXT LEU A 13 -5.950 -29.372 -2.301 1.00 0.00 O ATOM 0 H LEU A 13 -3.615 -28.557 -3.178 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.051 -31.290 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.584 -30.610 -1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.398 -32.069 -1.837 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.584 -31.392 -2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.789 -32.900 -0.871 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.620 -31.460 -0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.461 -33.028 -0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.372 -33.838 -3.059 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.072 -34.045 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.671 -33.128 -4.046 1.00 0.00 H new