USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 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 Set 1.1: A 17 TYR OH : rot -122:sc= 0.915 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -14.7! C(o=-20!,f=-14!) USER MOD Single : A 21 ASN : amide:sc= 0.176 K(o=0.18,f=-1.8) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N TYR A 17 -10.634 -0.879 2.499 1.00 0.00 N ATOM 16 CA TYR A 17 -10.712 -0.726 1.006 1.00 0.00 C ATOM 17 C TYR A 17 -9.355 -1.109 0.374 1.00 0.00 C ATOM 18 O TYR A 17 -8.354 -1.304 1.067 1.00 0.00 O ATOM 19 CB TYR A 17 -11.066 0.784 0.839 1.00 0.00 C ATOM 20 CG TYR A 17 -10.820 1.330 -0.558 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.343 0.698 -1.689 1.00 0.00 C ATOM 22 CD2 TYR A 17 -10.078 2.509 -0.705 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.116 1.240 -2.955 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.863 3.057 -1.965 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.382 2.421 -3.095 1.00 0.00 C ATOM 26 OH TYR A 17 -10.199 2.974 -4.347 1.00 0.00 O ATOM 0 HA TYR A 17 -11.441 -1.367 0.511 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.115 0.930 1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.480 1.364 1.552 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.922 -0.208 -1.584 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.669 2.997 0.168 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.509 0.745 -3.830 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.297 3.971 -2.069 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.240 3.057 -4.531 1.00 0.00 H new ATOM 36 N HIS A 18 -9.281 -1.221 -0.929 1.00 0.00 N ATOM 37 CA HIS A 18 -7.969 -1.548 -1.541 1.00 0.00 C ATOM 38 C HIS A 18 -6.938 -0.596 -0.959 1.00 0.00 C ATOM 39 O HIS A 18 -5.796 -0.928 -0.861 1.00 0.00 O ATOM 40 CB HIS A 18 -8.138 -1.376 -3.055 1.00 0.00 C ATOM 41 CG HIS A 18 -7.672 -0.010 -3.487 1.00 0.00 C ATOM 42 ND1 HIS A 18 -6.538 0.702 -3.184 1.00 0.00 N flip ATOM 43 CD2 HIS A 18 -8.443 0.826 -4.291 1.00 0.00 C flip ATOM 44 CE1 HIS A 18 -6.622 1.936 -3.783 1.00 0.00 C flip ATOM 45 NE2 HIS A 18 -7.769 1.987 -4.431 1.00 0.00 N flip ATOM 0 H HIS A 18 -10.058 -1.102 -1.579 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.634 -2.565 -1.337 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.569 -2.143 -3.580 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.184 -1.513 -3.328 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.763 0.370 -2.610 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.404 0.589 -4.723 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.883 2.722 -3.732 1.00 0.00 H new ATOM 53 N LEU A 19 -7.370 0.572 -0.533 1.00 0.00 N ATOM 54 CA LEU A 19 -6.454 1.549 0.118 1.00 0.00 C ATOM 55 C LEU A 19 -5.557 0.786 1.079 1.00 0.00 C ATOM 56 O LEU A 19 -4.364 0.977 1.145 1.00 0.00 O ATOM 57 CB LEU A 19 -7.403 2.418 0.921 1.00 0.00 C ATOM 58 CG LEU A 19 -7.122 3.899 0.701 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.928 4.174 -0.792 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.322 4.695 1.209 1.00 0.00 C ATOM 0 H LEU A 19 -8.337 0.888 -0.614 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.830 2.110 -0.577 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.431 2.195 0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.307 2.181 1.981 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.218 4.190 1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.727 5.235 -0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.087 3.589 -1.163 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.832 3.895 -1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.141 5.760 1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.215 4.398 0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.468 4.496 2.271 1.00 0.00 H new ATOM 72 N GLU A 20 -6.173 -0.111 1.798 1.00 0.00 N ATOM 73 CA GLU A 20 -5.455 -0.979 2.758 1.00 0.00 C ATOM 74 C GLU A 20 -4.409 -1.781 1.990 1.00 0.00 C ATOM 75 O GLU A 20 -3.256 -1.852 2.375 1.00 0.00 O ATOM 76 CB GLU A 20 -6.588 -1.843 3.347 1.00 0.00 C ATOM 77 CG GLU A 20 -6.520 -3.310 2.896 1.00 0.00 C ATOM 78 CD GLU A 20 -5.396 -4.044 3.639 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.383 -3.997 4.859 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.568 -4.648 2.974 1.00 0.00 O ATOM 0 H GLU A 20 -7.178 -0.279 1.754 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.907 -0.466 3.548 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.542 -1.801 4.435 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.549 -1.422 3.052 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.474 -3.801 3.089 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.347 -3.359 1.821 1.00 0.00 H new ATOM 87 N ASN A 21 -4.800 -2.332 0.874 1.00 0.00 N ATOM 88 CA ASN A 21 -3.812 -3.080 0.031 1.00 0.00 C ATOM 89 C ASN A 21 -2.848 -2.068 -0.613 1.00 0.00 C ATOM 90 O ASN A 21 -1.671 -2.322 -0.766 1.00 0.00 O ATOM 91 CB ASN A 21 -4.644 -3.798 -1.037 1.00 0.00 C ATOM 92 CG ASN A 21 -3.817 -4.928 -1.656 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.139 -4.729 -2.644 1.00 0.00 O ATOM 94 ND2 ASN A 21 -3.841 -6.114 -1.110 1.00 0.00 N ATOM 0 H ASN A 21 -5.751 -2.300 0.508 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.217 -3.792 0.603 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.555 -4.201 -0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.950 -3.092 -1.809 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.291 -6.872 -1.513 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.410 -6.282 -0.280 1.00 0.00 H new ATOM 101 N GLU A 22 -3.362 -0.909 -0.957 1.00 0.00 N ATOM 102 CA GLU A 22 -2.542 0.180 -1.566 1.00 0.00 C ATOM 103 C GLU A 22 -1.446 0.588 -0.594 1.00 0.00 C ATOM 104 O GLU A 22 -0.294 0.694 -0.949 1.00 0.00 O ATOM 105 CB GLU A 22 -3.527 1.353 -1.739 1.00 0.00 C ATOM 106 CG GLU A 22 -3.528 1.911 -3.165 1.00 0.00 C ATOM 107 CD GLU A 22 -2.253 1.536 -3.932 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.186 1.964 -3.527 1.00 0.00 O ATOM 109 OE2 GLU A 22 -2.370 0.832 -4.922 1.00 0.00 O ATOM 0 H GLU A 22 -4.346 -0.670 -0.835 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.073 -0.121 -2.503 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.533 1.020 -1.482 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.266 2.148 -1.041 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.398 1.532 -3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.623 2.996 -3.129 1.00 0.00 H new ATOM 116 N VAL A 23 -1.815 0.817 0.638 1.00 0.00 N ATOM 117 CA VAL A 23 -0.807 1.213 1.668 1.00 0.00 C ATOM 118 C VAL A 23 0.343 0.201 1.657 1.00 0.00 C ATOM 119 O VAL A 23 1.501 0.569 1.689 1.00 0.00 O ATOM 120 CB VAL A 23 -1.557 1.195 3.005 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.565 1.379 4.156 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.581 2.336 3.031 1.00 0.00 C ATOM 0 H VAL A 23 -2.774 0.747 0.978 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.374 2.196 1.484 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.069 0.239 3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.102 1.366 5.105 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.165 0.569 4.140 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.050 2.333 4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.115 2.324 3.981 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.066 3.290 2.916 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.291 2.206 2.214 1.00 0.00 H new ATOM 132 N ALA A 24 0.026 -1.069 1.565 1.00 0.00 N ATOM 133 CA ALA A 24 1.100 -2.107 1.498 1.00 0.00 C ATOM 134 C ALA A 24 1.841 -1.966 0.161 1.00 0.00 C ATOM 135 O ALA A 24 3.049 -2.069 0.095 1.00 0.00 O ATOM 136 CB ALA A 24 0.374 -3.453 1.580 1.00 0.00 C ATOM 0 H ALA A 24 -0.928 -1.429 1.534 1.00 0.00 H new ATOM 0 HA ALA A 24 1.834 -2.011 2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.103 -4.263 1.536 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.178 -3.512 2.518 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.320 -3.544 0.744 1.00 0.00 H new ATOM 142 N ARG A 25 1.107 -1.697 -0.896 1.00 0.00 N ATOM 143 CA ARG A 25 1.732 -1.505 -2.245 1.00 0.00 C ATOM 144 C ARG A 25 2.687 -0.308 -2.201 1.00 0.00 C ATOM 145 O ARG A 25 3.794 -0.355 -2.703 1.00 0.00 O ATOM 146 CB ARG A 25 0.556 -1.195 -3.185 1.00 0.00 C ATOM 147 CG ARG A 25 -0.274 -2.457 -3.422 1.00 0.00 C ATOM 148 CD ARG A 25 -1.579 -2.087 -4.132 1.00 0.00 C ATOM 149 NE ARG A 25 -1.909 -3.270 -4.976 1.00 0.00 N ATOM 150 CZ ARG A 25 -1.677 -3.243 -6.262 1.00 0.00 C ATOM 151 NH1 ARG A 25 -2.547 -2.695 -7.071 1.00 0.00 N ATOM 152 NH2 ARG A 25 -0.575 -3.762 -6.739 1.00 0.00 N ATOM 0 H ARG A 25 0.092 -1.602 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 25 2.301 -2.376 -2.568 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.070 -0.415 -2.752 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.930 -0.813 -4.135 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.291 -3.168 -4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.491 -2.946 -2.472 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.373 -1.880 -3.415 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.457 -1.190 -4.740 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.317 -4.102 -4.549 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.405 -2.289 -6.698 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.367 -2.673 -8.075 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.103 -4.188 -6.107 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.394 -3.741 -7.743 1.00 0.00 H new ATOM 166 N LEU A 26 2.242 0.762 -1.595 1.00 0.00 N ATOM 167 CA LEU A 26 3.071 1.998 -1.483 1.00 0.00 C ATOM 168 C LEU A 26 4.249 1.768 -0.523 1.00 0.00 C ATOM 169 O LEU A 26 5.321 2.314 -0.708 1.00 0.00 O ATOM 170 CB LEU A 26 2.098 3.050 -0.923 1.00 0.00 C ATOM 171 CG LEU A 26 1.456 3.881 -2.053 1.00 0.00 C ATOM 172 CD1 LEU A 26 1.627 3.199 -3.416 1.00 0.00 C ATOM 173 CD2 LEU A 26 -0.038 4.037 -1.763 1.00 0.00 C ATOM 0 H LEU A 26 1.320 0.832 -1.165 1.00 0.00 H new ATOM 0 HA LEU A 26 3.509 2.304 -2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.318 2.555 -0.345 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.630 3.712 -0.239 1.00 0.00 H new ATOM 0 HG LEU A 26 1.950 4.852 -2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.163 3.811 -4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.689 3.082 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.151 2.219 -3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.503 4.623 -2.556 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.505 3.053 -1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.172 4.546 -0.809 1.00 0.00 H new ATOM 185 N LYS A 27 4.061 0.957 0.491 1.00 0.00 N ATOM 186 CA LYS A 27 5.173 0.682 1.456 1.00 0.00 C ATOM 187 C LYS A 27 6.149 -0.359 0.880 1.00 0.00 C ATOM 188 O LYS A 27 7.225 -0.564 1.409 1.00 0.00 O ATOM 189 CB LYS A 27 4.488 0.140 2.715 1.00 0.00 C ATOM 190 CG LYS A 27 3.942 1.305 3.546 1.00 0.00 C ATOM 191 CD LYS A 27 5.030 1.817 4.496 1.00 0.00 C ATOM 192 CE LYS A 27 5.714 3.043 3.883 1.00 0.00 C ATOM 193 NZ LYS A 27 6.503 3.647 4.995 1.00 0.00 N ATOM 0 H LYS A 27 3.186 0.474 0.692 1.00 0.00 H new ATOM 0 HA LYS A 27 5.760 1.577 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.677 -0.534 2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.197 -0.440 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.612 2.109 2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.071 0.981 4.116 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.592 2.077 5.460 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.764 1.033 4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.359 2.759 3.051 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.981 3.748 3.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.999 4.493 4.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.863 3.914 5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.198 2.956 5.343 1.00 0.00 H new ATOM 207 N LYS A 28 5.789 -1.010 -0.204 1.00 0.00 N ATOM 208 CA LYS A 28 6.701 -2.024 -0.816 1.00 0.00 C ATOM 209 C LYS A 28 7.600 -1.348 -1.855 1.00 0.00 C ATOM 210 O LYS A 28 8.782 -1.621 -1.937 1.00 0.00 O ATOM 211 CB LYS A 28 5.781 -3.052 -1.485 1.00 0.00 C ATOM 212 CG LYS A 28 5.890 -4.393 -0.755 1.00 0.00 C ATOM 213 CD LYS A 28 4.859 -4.445 0.376 1.00 0.00 C ATOM 214 CE LYS A 28 5.161 -5.636 1.293 1.00 0.00 C ATOM 215 NZ LYS A 28 5.340 -5.048 2.652 1.00 0.00 N ATOM 0 H LYS A 28 4.901 -0.880 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 28 7.352 -2.494 -0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.750 -2.699 -1.465 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.056 -3.174 -2.533 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.722 -5.213 -1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.895 -4.519 -0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.884 -3.517 0.948 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.855 -4.537 -0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.345 -6.359 1.281 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.059 -6.163 0.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.550 -5.805 3.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.128 -4.369 2.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.467 -4.559 2.936 1.00 0.00 H new