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 -16.743 -13.236 6.023 1.00 0.00 N ATOM 71 CA ASN A 5 -16.722 -14.404 5.102 1.00 0.00 C ATOM 72 C ASN A 5 -15.616 -14.181 4.019 1.00 0.00 C ATOM 73 O ASN A 5 -15.705 -13.266 3.195 1.00 0.00 O ATOM 74 CB ASN A 5 -18.153 -14.589 4.528 1.00 0.00 C ATOM 75 CG ASN A 5 -18.365 -15.907 3.776 1.00 0.00 C ATOM 76 OD1 ASN A 5 -18.090 -16.027 2.588 1.00 0.00 O ATOM 77 ND2 ASN A 5 -18.844 -16.937 4.432 1.00 0.00 N ATOM 0 HA ASN A 5 -16.460 -15.332 5.610 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -18.870 -14.532 5.347 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -18.372 -13.761 3.854 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -18.984 -17.827 3.953 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -19.076 -16.848 5.421 1.00 0.00 H new ATOM 84 N LYS A 6 -14.561 -15.015 4.042 1.00 0.00 N ATOM 85 CA LYS A 6 -13.432 -14.944 3.071 1.00 0.00 C ATOM 86 C LYS A 6 -13.060 -16.412 2.645 1.00 0.00 C ATOM 87 O LYS A 6 -12.577 -17.150 3.515 1.00 0.00 O ATOM 88 CB LYS A 6 -12.198 -14.233 3.714 1.00 0.00 C ATOM 89 CG LYS A 6 -12.300 -12.710 4.003 1.00 0.00 C ATOM 90 CD LYS A 6 -12.145 -11.771 2.782 1.00 0.00 C ATOM 91 CE LYS A 6 -10.708 -11.562 2.257 1.00 0.00 C ATOM 92 NZ LYS A 6 -9.917 -10.634 3.116 1.00 0.00 N ATOM 0 H LYS A 6 -14.458 -15.760 4.731 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.729 -14.364 2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.976 -14.737 4.655 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.342 -14.391 3.058 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.267 -12.513 4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.536 -12.448 4.736 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.753 -12.166 1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.558 -10.797 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.200 -12.525 2.204 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.749 -11.167 1.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.961 -10.527 2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.385 -9.706 3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.853 -11.022 4.079 1.00 0.00 H new ATOM 106 N PRO A 7 -13.223 -16.900 1.376 1.00 0.00 N ATOM 107 CA PRO A 7 -12.882 -18.306 1.015 1.00 0.00 C ATOM 108 C PRO A 7 -11.347 -18.609 0.925 1.00 0.00 C ATOM 109 O PRO A 7 -10.551 -17.793 0.449 1.00 0.00 O ATOM 110 CB PRO A 7 -13.628 -18.489 -0.322 1.00 0.00 C ATOM 111 CG PRO A 7 -13.714 -17.088 -0.931 1.00 0.00 C ATOM 112 CD PRO A 7 -13.864 -16.154 0.272 1.00 0.00 C ATOM 0 HA PRO A 7 -13.183 -19.017 1.784 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.092 -19.172 -0.981 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.621 -18.911 -0.164 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.820 -16.851 -1.508 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -14.563 -17.002 -1.609 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.374 -15.196 0.099 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -14.911 -15.942 0.487 1.00 0.00 H new ATOM 120 N ARG A 8 -10.949 -19.805 1.392 1.00 0.00 N ATOM 121 CA ARG A 8 -9.535 -20.277 1.345 1.00 0.00 C ATOM 122 C ARG A 8 -9.515 -21.751 0.823 1.00 0.00 C ATOM 123 O ARG A 8 -10.013 -22.665 1.487 1.00 0.00 O ATOM 124 CB ARG A 8 -8.867 -20.153 2.747 1.00 0.00 C ATOM 125 CG ARG A 8 -8.524 -18.710 3.197 1.00 0.00 C ATOM 126 CD ARG A 8 -7.877 -18.661 4.595 1.00 0.00 C ATOM 127 NE ARG A 8 -7.602 -17.249 4.994 1.00 0.00 N ATOM 128 CZ ARG A 8 -6.406 -16.655 5.026 1.00 0.00 C ATOM 129 NH1 ARG A 8 -5.285 -17.246 4.692 1.00 0.00 N ATOM 130 NH2 ARG A 8 -6.347 -15.413 5.411 1.00 0.00 N ATOM 0 H ARG A 8 -11.589 -20.478 1.814 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.957 -19.653 0.663 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.532 -20.598 3.488 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.950 -20.743 2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.847 -18.259 2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.433 -18.109 3.201 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.538 -19.129 5.325 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.949 -19.232 4.593 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.405 -16.683 5.269 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.293 -18.219 4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.404 -16.733 4.739 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.200 -14.921 5.678 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.448 -14.932 5.446 1.00 0.00 H new ATOM 144 N ARG A 9 -8.936 -21.976 -0.370 1.00 0.00 N ATOM 145 CA ARG A 9 -8.825 -23.327 -0.993 1.00 0.00 C ATOM 146 C ARG A 9 -7.372 -23.475 -1.573 1.00 0.00 C ATOM 147 O ARG A 9 -7.069 -22.751 -2.531 1.00 0.00 O ATOM 148 CB ARG A 9 -9.934 -23.453 -2.082 1.00 0.00 C ATOM 149 CG ARG A 9 -10.156 -24.883 -2.643 1.00 0.00 C ATOM 150 CD ARG A 9 -11.232 -24.976 -3.749 1.00 0.00 C ATOM 151 NE ARG A 9 -10.696 -24.525 -5.065 1.00 0.00 N ATOM 152 CZ ARG A 9 -11.400 -24.428 -6.195 1.00 0.00 C ATOM 153 NH1 ARG A 9 -12.685 -24.672 -6.277 1.00 0.00 N ATOM 154 NH2 ARG A 9 -10.777 -24.071 -7.282 1.00 0.00 N ATOM 0 H ARG A 9 -8.529 -21.233 -0.937 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.978 -24.133 -0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.874 -23.096 -1.662 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.683 -22.791 -2.911 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.211 -25.255 -3.040 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.438 -25.542 -1.822 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.585 -26.004 -3.831 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.092 -24.365 -3.475 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.709 -24.269 -5.105 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.205 -24.954 -5.446 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.166 -24.579 -7.172 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.777 -23.874 -7.255 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.290 -23.989 -8.160 1.00 0.00 H new ATOM 168 N PRO A 10 -6.437 -24.340 -1.070 1.00 0.00 N ATOM 169 CA PRO A 10 -5.052 -24.416 -1.614 1.00 0.00 C ATOM 170 C PRO A 10 -4.934 -25.051 -3.041 1.00 0.00 C ATOM 171 O PRO A 10 -5.681 -25.953 -3.425 1.00 0.00 O ATOM 172 CB PRO A 10 -4.305 -25.194 -0.512 1.00 0.00 C ATOM 173 CG PRO A 10 -5.369 -26.050 0.178 1.00 0.00 C ATOM 174 CD PRO A 10 -6.656 -25.226 0.094 1.00 0.00 C ATOM 0 HA PRO A 10 -4.628 -23.431 -1.808 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.516 -25.815 -0.936 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.830 -24.514 0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.484 -27.013 -0.319 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.099 -26.256 1.214 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.529 -25.863 -0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.824 -24.653 1.006 1.00 0.00 H new ATOM 182 N TYR A 11 -3.970 -24.558 -3.832 1.00 0.00 N ATOM 183 CA TYR A 11 -3.789 -24.982 -5.259 1.00 0.00 C ATOM 184 C TYR A 11 -3.174 -26.401 -5.502 1.00 0.00 C ATOM 185 O TYR A 11 -3.495 -27.038 -6.508 1.00 0.00 O ATOM 186 CB TYR A 11 -2.961 -23.895 -6.004 1.00 0.00 C ATOM 187 CG TYR A 11 -3.694 -22.564 -6.237 1.00 0.00 C ATOM 188 CD1 TYR A 11 -4.489 -22.388 -7.375 1.00 0.00 C ATOM 189 CD2 TYR A 11 -3.594 -21.525 -5.303 1.00 0.00 C ATOM 190 CE1 TYR A 11 -5.176 -21.194 -7.574 1.00 0.00 C ATOM 191 CE2 TYR A 11 -4.287 -20.335 -5.500 1.00 0.00 C ATOM 192 CZ TYR A 11 -5.076 -20.168 -6.636 1.00 0.00 C ATOM 193 OH TYR A 11 -5.756 -18.999 -6.836 1.00 0.00 O ATOM 0 H TYR A 11 -3.293 -23.862 -3.521 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.799 -25.076 -5.658 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.053 -23.697 -5.434 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.650 -24.295 -6.969 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.570 -23.182 -8.102 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.976 -21.648 -4.426 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.786 -21.063 -8.455 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.213 -19.540 -4.772 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.581 -18.387 -6.091 1.00 0.00 H new ATOM 203 N ILE A 12 -2.302 -26.889 -4.606 1.00 0.00 N ATOM 204 CA ILE A 12 -1.797 -28.301 -4.622 1.00 0.00 C ATOM 205 C ILE A 12 -2.847 -29.431 -4.299 1.00 0.00 C ATOM 206 O ILE A 12 -2.611 -30.573 -4.704 1.00 0.00 O ATOM 207 CB ILE A 12 -0.475 -28.428 -3.774 1.00 0.00 C ATOM 208 CG1 ILE A 12 -0.601 -27.935 -2.298 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.725 -27.757 -4.496 1.00 0.00 C ATOM 210 CD1 ILE A 12 0.525 -28.370 -1.343 1.00 0.00 C ATOM 0 H ILE A 12 -1.918 -26.329 -3.845 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.569 -28.501 -5.669 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.285 -29.499 -3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.646 -26.846 -2.302 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.549 -28.292 -1.896 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.622 -27.862 -3.885 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.885 -28.238 -5.461 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.512 -26.699 -4.649 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.332 -27.970 -0.347 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.562 -29.458 -1.296 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.479 -27.990 -1.708 1.00 0.00 H new ATOM 222 N LEU A 13 -3.972 -29.139 -3.610 1.00 0.00 N ATOM 223 CA LEU A 13 -5.129 -30.067 -3.485 1.00 0.00 C ATOM 224 C LEU A 13 -6.403 -29.243 -3.118 1.00 0.00 C ATOM 225 O LEU A 13 -6.489 -28.690 -1.993 1.00 0.00 O ATOM 226 CB LEU A 13 -4.844 -31.214 -2.468 1.00 0.00 C ATOM 227 CG LEU A 13 -5.868 -32.382 -2.458 1.00 0.00 C ATOM 228 CD1 LEU A 13 -5.700 -33.322 -3.667 1.00 0.00 C ATOM 229 CD2 LEU A 13 -5.741 -33.196 -1.160 1.00 0.00 C ATOM 230 OXT LEU A 13 -7.334 -29.161 -3.955 1.00 0.00 O ATOM 0 H LEU A 13 -4.108 -28.253 -3.123 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.300 -30.562 -4.441 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.857 -31.624 -2.680 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.803 -30.784 -1.467 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.858 -31.931 -2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.439 -34.121 -3.612 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.843 -32.758 -4.589 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.699 -33.753 -3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.465 -34.010 -1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.734 -33.607 -1.085 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.933 -32.549 -0.304 1.00 0.00 H new