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 -15.439 -11.029 3.021 1.00 0.00 N ATOM 71 CA ASN A 5 -15.252 -12.321 2.309 1.00 0.00 C ATOM 72 C ASN A 5 -13.747 -12.522 1.926 1.00 0.00 C ATOM 73 O ASN A 5 -13.167 -11.731 1.174 1.00 0.00 O ATOM 74 CB ASN A 5 -16.206 -12.327 1.083 1.00 0.00 C ATOM 75 CG ASN A 5 -16.352 -13.693 0.403 1.00 0.00 C ATOM 76 OD1 ASN A 5 -15.572 -14.075 -0.460 1.00 0.00 O ATOM 77 ND2 ASN A 5 -17.337 -14.479 0.770 1.00 0.00 N ATOM 0 HA ASN A 5 -15.506 -13.168 2.947 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -17.191 -11.986 1.402 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -15.842 -11.607 0.350 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -17.446 -15.396 0.337 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -17.994 -14.173 1.488 1.00 0.00 H new ATOM 84 N LYS A 6 -13.128 -13.594 2.446 1.00 0.00 N ATOM 85 CA LYS A 6 -11.704 -13.931 2.175 1.00 0.00 C ATOM 86 C LYS A 6 -11.634 -15.432 1.709 1.00 0.00 C ATOM 87 O LYS A 6 -11.832 -16.303 2.567 1.00 0.00 O ATOM 88 CB LYS A 6 -10.905 -13.633 3.482 1.00 0.00 C ATOM 89 CG LYS A 6 -9.359 -13.739 3.400 1.00 0.00 C ATOM 90 CD LYS A 6 -8.626 -12.534 2.753 1.00 0.00 C ATOM 91 CE LYS A 6 -8.470 -11.257 3.615 1.00 0.00 C ATOM 92 NZ LYS A 6 -7.420 -11.434 4.662 1.00 0.00 N ATOM 0 H LYS A 6 -13.592 -14.257 3.067 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.261 -13.338 1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.159 -12.626 3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.251 -14.319 4.255 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.970 -13.875 4.409 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.106 -14.637 2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.631 -12.864 2.454 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.159 -12.264 1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.210 -10.413 2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.422 -11.017 4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.339 -10.562 5.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.681 -12.224 5.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.507 -11.639 4.207 1.00 0.00 H new ATOM 106 N PRO A 7 -11.371 -15.814 0.420 1.00 0.00 N ATOM 107 CA PRO A 7 -11.386 -17.243 -0.004 1.00 0.00 C ATOM 108 C PRO A 7 -10.159 -18.080 0.492 1.00 0.00 C ATOM 109 O PRO A 7 -9.004 -17.651 0.399 1.00 0.00 O ATOM 110 CB PRO A 7 -11.479 -17.132 -1.539 1.00 0.00 C ATOM 111 CG PRO A 7 -10.838 -15.786 -1.885 1.00 0.00 C ATOM 112 CD PRO A 7 -11.199 -14.874 -0.709 1.00 0.00 C ATOM 0 HA PRO A 7 -12.211 -17.801 0.440 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.954 -17.954 -2.026 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.515 -17.172 -1.874 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.758 -15.879 -1.998 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.224 -15.393 -2.825 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.412 -14.147 -0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.111 -14.310 -0.904 1.00 0.00 H new ATOM 120 N ARG A 8 -10.434 -19.288 1.011 1.00 0.00 N ATOM 121 CA ARG A 8 -9.387 -20.226 1.504 1.00 0.00 C ATOM 122 C ARG A 8 -9.571 -21.597 0.772 1.00 0.00 C ATOM 123 O ARG A 8 -10.410 -22.416 1.159 1.00 0.00 O ATOM 124 CB ARG A 8 -9.492 -20.281 3.060 1.00 0.00 C ATOM 125 CG ARG A 8 -8.328 -21.016 3.777 1.00 0.00 C ATOM 126 CD ARG A 8 -8.458 -21.121 5.315 1.00 0.00 C ATOM 127 NE ARG A 8 -8.103 -19.839 5.985 1.00 0.00 N ATOM 128 CZ ARG A 8 -8.054 -19.633 7.304 1.00 0.00 C ATOM 129 NH1 ARG A 8 -8.313 -20.558 8.194 1.00 0.00 N ATOM 130 NH2 ARG A 8 -7.731 -18.446 7.734 1.00 0.00 N ATOM 0 H ARG A 8 -11.383 -19.650 1.105 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.371 -19.904 1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.545 -19.261 3.441 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.429 -20.770 3.328 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.248 -22.023 3.366 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.396 -20.501 3.542 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.479 -21.398 5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.809 -21.916 5.682 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.877 -19.047 5.383 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.569 -21.498 7.893 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.258 -20.338 9.189 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.523 -17.702 7.068 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.686 -18.261 8.736 1.00 0.00 H new ATOM 144 N ARG A 9 -8.795 -21.831 -0.304 1.00 0.00 N ATOM 145 CA ARG A 9 -8.840 -23.095 -1.098 1.00 0.00 C ATOM 146 C ARG A 9 -7.372 -23.527 -1.459 1.00 0.00 C ATOM 147 O ARG A 9 -6.732 -22.788 -2.220 1.00 0.00 O ATOM 148 CB ARG A 9 -9.802 -22.979 -2.326 1.00 0.00 C ATOM 149 CG ARG A 9 -9.478 -21.946 -3.442 1.00 0.00 C ATOM 150 CD ARG A 9 -10.477 -21.977 -4.617 1.00 0.00 C ATOM 151 NE ARG A 9 -10.076 -20.963 -5.634 1.00 0.00 N ATOM 152 CZ ARG A 9 -10.693 -20.744 -6.798 1.00 0.00 C ATOM 153 NH1 ARG A 9 -11.750 -21.407 -7.199 1.00 0.00 N ATOM 154 NH2 ARG A 9 -10.219 -19.819 -7.583 1.00 0.00 N ATOM 0 H ARG A 9 -8.116 -21.155 -0.655 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.273 -23.896 -0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.859 -23.962 -2.794 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.797 -22.750 -1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.469 -20.946 -3.009 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.475 -22.137 -3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.497 -22.970 -5.066 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.485 -21.769 -4.258 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.261 -20.387 -5.423 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.147 -22.138 -6.609 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.175 -21.191 -8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.397 -19.284 -7.302 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.670 -19.630 -8.478 1.00 0.00 H new ATOM 168 N PRO A 10 -6.766 -24.657 -0.976 1.00 0.00 N ATOM 169 CA PRO A 10 -5.382 -25.054 -1.368 1.00 0.00 C ATOM 170 C PRO A 10 -5.224 -25.456 -2.870 1.00 0.00 C ATOM 171 O PRO A 10 -5.926 -26.337 -3.371 1.00 0.00 O ATOM 172 CB PRO A 10 -5.056 -26.205 -0.393 1.00 0.00 C ATOM 173 CG PRO A 10 -6.048 -26.050 0.760 1.00 0.00 C ATOM 174 CD PRO A 10 -7.316 -25.524 0.086 1.00 0.00 C ATOM 0 HA PRO A 10 -4.685 -24.219 -1.293 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.166 -27.175 -0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.027 -26.141 -0.038 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.228 -27.000 1.263 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.679 -25.355 1.514 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.925 -26.331 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.946 -24.968 0.780 1.00 0.00 H new ATOM 182 N TYR A 11 -4.310 -24.792 -3.597 1.00 0.00 N ATOM 183 CA TYR A 11 -4.113 -25.048 -5.058 1.00 0.00 C ATOM 184 C TYR A 11 -3.347 -26.366 -5.427 1.00 0.00 C ATOM 185 O TYR A 11 -3.705 -27.020 -6.409 1.00 0.00 O ATOM 186 CB TYR A 11 -3.475 -23.773 -5.682 1.00 0.00 C ATOM 187 CG TYR A 11 -3.548 -23.709 -7.218 1.00 0.00 C ATOM 188 CD1 TYR A 11 -2.519 -24.249 -8.000 1.00 0.00 C ATOM 189 CD2 TYR A 11 -4.663 -23.147 -7.849 1.00 0.00 C ATOM 190 CE1 TYR A 11 -2.610 -24.231 -9.389 1.00 0.00 C ATOM 191 CE2 TYR A 11 -4.749 -23.124 -9.239 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.721 -23.667 -10.008 1.00 0.00 C ATOM 193 OH TYR A 11 -3.800 -23.653 -11.374 1.00 0.00 O ATOM 0 H TYR A 11 -3.693 -24.076 -3.212 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.094 -25.240 -5.493 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.972 -22.895 -5.270 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.430 -23.719 -5.378 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.651 -24.681 -7.523 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.462 -22.728 -7.255 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.817 -24.655 -9.987 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.611 -22.686 -9.720 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.638 -23.225 -11.649 1.00 0.00 H new ATOM 203 N ILE A 12 -2.293 -26.742 -4.681 1.00 0.00 N ATOM 204 CA ILE A 12 -1.512 -28.001 -4.935 1.00 0.00 C ATOM 205 C ILE A 12 -2.268 -29.331 -4.521 1.00 0.00 C ATOM 206 O ILE A 12 -1.918 -30.389 -5.053 1.00 0.00 O ATOM 207 CB ILE A 12 -0.054 -27.804 -4.353 1.00 0.00 C ATOM 208 CG1 ILE A 12 0.733 -26.626 -5.025 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.844 -29.068 -4.447 1.00 0.00 C ATOM 210 CD1 ILE A 12 1.807 -25.963 -4.144 1.00 0.00 C ATOM 0 H ILE A 12 -1.948 -26.199 -3.889 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.411 -28.166 -6.008 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.248 -27.575 -3.305 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.210 -27.000 -5.931 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.018 -25.863 -5.333 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.826 -28.849 -4.027 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.384 -29.883 -3.889 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.953 -29.360 -5.492 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.292 -25.162 -4.702 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.340 -25.551 -3.249 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.551 -26.706 -3.856 1.00 0.00 H new ATOM 222 N LEU A 13 -3.278 -29.300 -3.622 1.00 0.00 N ATOM 223 CA LEU A 13 -4.134 -30.474 -3.284 1.00 0.00 C ATOM 224 C LEU A 13 -5.614 -30.015 -3.118 1.00 0.00 C ATOM 225 O LEU A 13 -6.478 -30.464 -3.908 1.00 0.00 O ATOM 226 CB LEU A 13 -3.639 -31.182 -1.988 1.00 0.00 C ATOM 227 CG LEU A 13 -2.302 -31.964 -2.074 1.00 0.00 C ATOM 228 CD1 LEU A 13 -1.748 -32.233 -0.666 1.00 0.00 C ATOM 229 CD2 LEU A 13 -2.453 -33.293 -2.837 1.00 0.00 C ATOM 230 OXT LEU A 13 -5.924 -29.232 -2.187 1.00 0.00 O ATOM 0 H LEU A 13 -3.528 -28.458 -3.104 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.067 -31.193 -4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.539 -30.427 -1.208 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.415 -31.875 -1.664 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.602 -31.340 -2.630 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.810 -32.782 -0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.573 -31.285 -0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.468 -32.822 -0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.491 -33.804 -2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.182 -33.924 -2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.793 -33.093 -3.853 1.00 0.00 H new