USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= -0.218 K(o=-0.22,f=-0.74) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.182 (180deg=-0.182) USER MOD Single : A 29 ASN : amide:sc= 0.00567 K(o=0.0057,f=-0.81) USER MOD Single : A 34 GLN : amide:sc= -0.0901 K(o=-0.09,f=-1.5) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 24 2.421 1.156 -0.347 1.00 0.00 N ATOM 8 CA ALA A 24 3.117 2.399 0.124 1.00 0.00 C ATOM 9 C ALA A 24 4.400 2.628 -0.681 1.00 0.00 C ATOM 10 O ALA A 24 5.472 2.788 -0.130 1.00 0.00 O ATOM 11 CB ALA A 24 3.426 2.223 1.623 1.00 0.00 C ATOM 0 HA ALA A 24 2.484 3.274 -0.023 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.934 3.112 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.495 2.079 2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.068 1.353 1.762 1.00 0.00 H new ATOM 17 N ARG A 25 4.202 2.642 -1.975 1.00 0.00 N ATOM 18 CA ARG A 25 5.287 2.845 -2.995 1.00 0.00 C ATOM 19 C ARG A 25 6.581 3.485 -2.462 1.00 0.00 C ATOM 20 O ARG A 25 7.602 2.837 -2.324 1.00 0.00 O ATOM 21 CB ARG A 25 4.694 3.725 -4.146 1.00 0.00 C ATOM 22 CG ARG A 25 5.792 4.137 -5.178 1.00 0.00 C ATOM 23 CD ARG A 25 5.198 5.147 -6.176 1.00 0.00 C ATOM 24 NE ARG A 25 4.156 4.429 -6.986 1.00 0.00 N ATOM 25 CZ ARG A 25 4.098 4.450 -8.297 1.00 0.00 C ATOM 26 NH1 ARG A 25 4.962 5.130 -8.998 1.00 0.00 N ATOM 27 NH2 ARG A 25 3.147 3.776 -8.879 1.00 0.00 N ATOM 0 H ARG A 25 3.280 2.514 -2.391 1.00 0.00 H new ATOM 0 HA ARG A 25 5.592 1.855 -3.335 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.903 3.174 -4.655 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.238 4.620 -3.723 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.646 4.577 -4.662 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.158 3.257 -5.707 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.757 5.992 -5.648 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.977 5.548 -6.824 1.00 0.00 H new ATOM 0 HE ARG A 25 3.449 3.891 -6.485 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.698 5.657 -8.528 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.902 5.135 -10.016 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.475 3.253 -8.317 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.074 3.772 -9.896 1.00 0.00 H new ATOM 41 N HIS A 26 6.481 4.753 -2.177 1.00 0.00 N ATOM 42 CA HIS A 26 7.637 5.547 -1.656 1.00 0.00 C ATOM 43 C HIS A 26 8.365 5.014 -0.421 1.00 0.00 C ATOM 44 O HIS A 26 9.270 5.667 0.062 1.00 0.00 O ATOM 45 CB HIS A 26 7.111 6.972 -1.401 1.00 0.00 C ATOM 46 CG HIS A 26 6.620 7.504 -2.753 1.00 0.00 C ATOM 47 ND1 HIS A 26 7.449 7.743 -3.723 1.00 0.00 N ATOM 48 CD2 HIS A 26 5.334 7.779 -3.146 1.00 0.00 C ATOM 49 CE1 HIS A 26 6.641 8.152 -4.663 1.00 0.00 C ATOM 50 NE2 HIS A 26 5.361 8.197 -4.382 1.00 0.00 N ATOM 0 H HIS A 26 5.621 5.291 -2.286 1.00 0.00 H new ATOM 0 HA HIS A 26 8.415 5.491 -2.417 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.301 6.962 -0.671 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.897 7.609 -0.996 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.450 7.668 -2.536 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.012 8.442 -5.635 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.585 8.485 -4.977 1.00 0.00 H new ATOM 58 N TYR A 27 7.974 3.868 0.065 1.00 0.00 N ATOM 59 CA TYR A 27 8.638 3.278 1.265 1.00 0.00 C ATOM 60 C TYR A 27 9.415 2.007 0.910 1.00 0.00 C ATOM 61 O TYR A 27 10.065 1.403 1.746 1.00 0.00 O ATOM 62 CB TYR A 27 7.535 2.992 2.340 1.00 0.00 C ATOM 63 CG TYR A 27 7.415 4.159 3.347 1.00 0.00 C ATOM 64 CD1 TYR A 27 8.441 4.425 4.237 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.288 4.963 3.388 1.00 0.00 C ATOM 66 CE1 TYR A 27 8.346 5.465 5.143 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.196 6.003 4.297 1.00 0.00 C ATOM 68 CZ TYR A 27 7.221 6.264 5.181 1.00 0.00 C ATOM 69 OH TYR A 27 7.098 7.308 6.077 1.00 0.00 O ATOM 0 H TYR A 27 7.214 3.308 -0.322 1.00 0.00 H new ATOM 0 HA TYR A 27 9.369 3.982 1.663 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.576 2.835 1.847 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.774 2.072 2.873 1.00 0.00 H new ATOM 0 HD1 TYR A 27 9.329 3.811 4.224 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.473 4.777 2.704 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.160 5.654 5.827 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.309 6.619 4.314 1.00 0.00 H new ATOM 0 HH TYR A 27 6.234 7.752 5.946 1.00 0.00 H new ATOM 79 N LYS A 28 9.330 1.654 -0.341 1.00 0.00 N ATOM 80 CA LYS A 28 10.043 0.421 -0.823 1.00 0.00 C ATOM 81 C LYS A 28 11.543 0.644 -0.593 1.00 0.00 C ATOM 82 O LYS A 28 12.196 -0.104 0.112 1.00 0.00 O ATOM 83 CB LYS A 28 9.774 0.188 -2.329 1.00 0.00 C ATOM 84 CG LYS A 28 10.397 -1.194 -2.722 1.00 0.00 C ATOM 85 CD LYS A 28 11.222 -1.047 -4.008 1.00 0.00 C ATOM 86 CE LYS A 28 11.950 -2.374 -4.325 1.00 0.00 C ATOM 87 NZ LYS A 28 12.821 -2.691 -3.154 1.00 0.00 N ATOM 0 H LYS A 28 8.802 2.158 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 28 9.688 -0.456 -0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.703 0.195 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.215 0.988 -2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.029 -1.561 -1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.607 -1.931 -2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.571 -0.773 -4.838 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.949 -0.243 -3.894 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.231 -3.175 -4.498 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.546 -2.279 -5.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.329 -3.581 -3.330 1.00 0.00 H new ATOM 99 N ASN A 29 12.031 1.682 -1.225 1.00 0.00 N ATOM 100 CA ASN A 29 13.475 2.075 -1.122 1.00 0.00 C ATOM 101 C ASN A 29 14.069 1.760 0.255 1.00 0.00 C ATOM 102 O ASN A 29 15.100 1.130 0.374 1.00 0.00 O ATOM 103 CB ASN A 29 13.608 3.583 -1.398 1.00 0.00 C ATOM 104 CG ASN A 29 13.442 3.831 -2.891 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.351 3.790 -3.421 1.00 0.00 O ATOM 106 ND2 ASN A 29 14.502 4.088 -3.603 1.00 0.00 N ATOM 0 H ASN A 29 11.475 2.291 -1.825 1.00 0.00 H new ATOM 0 HA ASN A 29 14.029 1.494 -1.860 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.853 4.136 -0.838 1.00 0.00 H new ATOM 0 HB3 ASN A 29 14.581 3.943 -1.063 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.415 4.255 -4.606 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.419 4.123 -3.158 1.00 0.00 H new ATOM 113 N LEU A 30 13.365 2.226 1.255 1.00 0.00 N ATOM 114 CA LEU A 30 13.805 2.011 2.665 1.00 0.00 C ATOM 115 C LEU A 30 13.972 0.530 2.965 1.00 0.00 C ATOM 116 O LEU A 30 14.975 0.134 3.526 1.00 0.00 O ATOM 117 CB LEU A 30 12.769 2.620 3.640 1.00 0.00 C ATOM 118 CG LEU A 30 12.876 4.174 3.717 1.00 0.00 C ATOM 119 CD1 LEU A 30 14.223 4.593 4.374 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.777 4.820 2.316 1.00 0.00 C ATOM 0 H LEU A 30 12.496 2.751 1.153 1.00 0.00 H new ATOM 0 HA LEU A 30 14.768 2.503 2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.765 2.342 3.321 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.916 2.198 4.634 1.00 0.00 H new ATOM 0 HG LEU A 30 12.042 4.526 4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.282 5.680 4.420 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.279 4.183 5.382 1.00 0.00 H new ATOM 0 HD13 LEU A 30 15.052 4.209 3.780 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.855 5.903 2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.586 4.450 1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.819 4.563 1.864 1.00 0.00 H new ATOM 132 N ILE A 31 12.995 -0.248 2.582 1.00 0.00 N ATOM 133 CA ILE A 31 13.077 -1.719 2.837 1.00 0.00 C ATOM 134 C ILE A 31 14.344 -2.231 2.148 1.00 0.00 C ATOM 135 O ILE A 31 15.069 -3.085 2.629 1.00 0.00 O ATOM 136 CB ILE A 31 11.814 -2.429 2.258 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.487 -1.796 2.788 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.843 -3.936 2.635 1.00 0.00 C ATOM 139 CD1 ILE A 31 10.434 -1.745 4.333 1.00 0.00 C ATOM 0 H ILE A 31 12.149 0.067 2.107 1.00 0.00 H new ATOM 0 HA ILE A 31 13.116 -1.928 3.906 1.00 0.00 H new ATOM 0 HB ILE A 31 11.838 -2.304 1.175 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.385 -0.786 2.390 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.639 -2.372 2.417 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.960 -4.430 2.229 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.739 -4.398 2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.850 -4.040 3.720 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.492 -1.297 4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.508 -2.756 4.733 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.265 -1.146 4.706 1.00 0.00 H new ATOM 151 N GLU A 32 14.571 -1.649 1.006 1.00 0.00 N ATOM 152 CA GLU A 32 15.766 -2.022 0.186 1.00 0.00 C ATOM 153 C GLU A 32 17.005 -1.222 0.571 1.00 0.00 C ATOM 154 O GLU A 32 18.018 -1.313 -0.090 1.00 0.00 O ATOM 155 CB GLU A 32 15.450 -1.791 -1.311 1.00 0.00 C ATOM 156 CG GLU A 32 14.790 -3.050 -1.912 1.00 0.00 C ATOM 157 CD GLU A 32 14.126 -2.701 -3.232 1.00 0.00 C ATOM 158 OE1 GLU A 32 14.769 -2.452 -4.235 1.00 0.00 O ATOM 0 H GLU A 32 13.979 -0.925 0.598 1.00 0.00 H new ATOM 0 HA GLU A 32 15.982 -3.073 0.376 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.786 -0.934 -1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.367 -1.557 -1.853 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.539 -3.827 -2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.052 -3.452 -1.218 1.00 0.00 H new ATOM 165 N ARG A 33 16.891 -0.468 1.628 1.00 0.00 N ATOM 166 CA ARG A 33 18.045 0.359 2.109 1.00 0.00 C ATOM 167 C ARG A 33 18.707 -0.367 3.286 1.00 0.00 C ATOM 168 O ARG A 33 19.896 -0.248 3.498 1.00 0.00 O ATOM 169 CB ARG A 33 17.533 1.766 2.564 1.00 0.00 C ATOM 170 CG ARG A 33 18.727 2.684 3.001 1.00 0.00 C ATOM 171 CD ARG A 33 19.556 3.158 1.775 1.00 0.00 C ATOM 172 NE ARG A 33 20.959 3.455 2.244 1.00 0.00 N ATOM 173 CZ ARG A 33 21.531 4.637 2.203 1.00 0.00 C ATOM 174 NH1 ARG A 33 20.883 5.675 1.752 1.00 0.00 N ATOM 175 NH2 ARG A 33 22.759 4.753 2.627 1.00 0.00 N ATOM 0 H ARG A 33 16.042 -0.385 2.188 1.00 0.00 H new ATOM 0 HA ARG A 33 18.769 0.496 1.306 1.00 0.00 H new ATOM 0 HB2 ARG A 33 16.985 2.239 1.749 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.835 1.652 3.393 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.343 3.550 3.540 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.373 2.140 3.690 1.00 0.00 H new ATOM 0 HD2 ARG A 33 19.568 2.389 1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.107 4.047 1.332 1.00 0.00 H new ATOM 0 HE ARG A 33 21.504 2.680 2.621 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.922 5.574 1.426 1.00 0.00 H new ATOM 0 HH12 ARG A 33 21.338 6.588 1.725 1.00 0.00 H new ATOM 0 HH21 ARG A 33 23.256 3.935 2.981 1.00 0.00 H new ATOM 0 HH22 ARG A 33 23.223 5.661 2.604 1.00 0.00 H new ATOM 189 N GLN A 34 17.905 -1.096 4.017 1.00 0.00 N ATOM 190 CA GLN A 34 18.436 -1.858 5.207 1.00 0.00 C ATOM 191 C GLN A 34 18.886 -3.289 4.818 1.00 0.00 C ATOM 192 O GLN A 34 19.758 -3.866 5.431 1.00 0.00 O ATOM 193 CB GLN A 34 17.309 -1.921 6.306 1.00 0.00 C ATOM 194 CG GLN A 34 17.842 -1.621 7.756 1.00 0.00 C ATOM 195 CD GLN A 34 18.933 -2.600 8.215 1.00 0.00 C ATOM 196 OE1 GLN A 34 20.058 -2.539 7.773 1.00 0.00 O ATOM 197 NE2 GLN A 34 18.677 -3.522 9.097 1.00 0.00 N ATOM 0 H GLN A 34 16.905 -1.202 3.849 1.00 0.00 H new ATOM 0 HA GLN A 34 19.314 -1.340 5.593 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.527 -1.203 6.057 1.00 0.00 H new ATOM 0 HB3 GLN A 34 16.851 -2.910 6.291 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.237 -0.606 7.788 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.009 -1.661 8.458 1.00 0.00 H new ATOM 0 HE21 GLN A 34 17.740 -3.604 9.492 1.00 0.00 H new ATOM 0 HE22 GLN A 34 19.413 -4.163 9.393 1.00 0.00 H new ATOM 206 N ARG A 35 18.280 -3.854 3.799 1.00 0.00 N ATOM 207 CA ARG A 35 18.670 -5.248 3.381 1.00 0.00 C ATOM 208 C ARG A 35 19.785 -5.333 2.335 1.00 0.00 C ATOM 209 O ARG A 35 20.526 -6.298 2.289 1.00 0.00 O ATOM 210 CB ARG A 35 17.364 -5.959 2.875 1.00 0.00 C ATOM 211 CG ARG A 35 17.521 -7.426 2.305 1.00 0.00 C ATOM 212 CD ARG A 35 18.006 -8.464 3.376 1.00 0.00 C ATOM 213 NE ARG A 35 19.492 -8.315 3.482 1.00 0.00 N ATOM 214 CZ ARG A 35 20.363 -9.272 3.648 1.00 0.00 C ATOM 215 NH1 ARG A 35 19.971 -10.505 3.799 1.00 0.00 N ATOM 216 NH2 ARG A 35 21.617 -8.917 3.665 1.00 0.00 N ATOM 0 H ARG A 35 17.542 -3.421 3.243 1.00 0.00 H new ATOM 0 HA ARG A 35 19.102 -5.746 4.249 1.00 0.00 H new ATOM 0 HB2 ARG A 35 16.654 -5.991 3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.920 -5.339 2.096 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.564 -7.754 1.900 1.00 0.00 H new ATOM 0 HG3 ARG A 35 18.230 -7.412 1.477 1.00 0.00 H new ATOM 0 HD2 ARG A 35 17.529 -8.278 4.338 1.00 0.00 H new ATOM 0 HD3 ARG A 35 17.740 -9.478 3.079 1.00 0.00 H new ATOM 0 HE ARG A 35 19.862 -7.367 3.418 1.00 0.00 H new ATOM 0 HH11 ARG A 35 18.976 -10.729 3.788 1.00 0.00 H new ATOM 0 HH12 ARG A 35 20.659 -11.247 3.928 1.00 0.00 H new ATOM 0 HH21 ARG A 35 21.871 -7.936 3.552 1.00 0.00 H new ATOM 0 HH22 ARG A 35 22.345 -9.621 3.791 1.00 0.00 H new ATOM 230 N TYR A 36 19.895 -4.324 1.536 1.00 0.00 N ATOM 231 CA TYR A 36 20.942 -4.324 0.478 1.00 0.00 C ATOM 232 C TYR A 36 22.048 -3.347 0.858 1.00 0.00 C ATOM 233 O TYR A 36 21.884 -2.509 1.716 1.00 0.00 O ATOM 234 CB TYR A 36 20.315 -3.903 -0.875 1.00 0.00 C ATOM 235 CG TYR A 36 19.071 -4.748 -1.241 1.00 0.00 C ATOM 236 CD1 TYR A 36 17.931 -4.721 -0.461 1.00 0.00 C ATOM 237 CD2 TYR A 36 19.071 -5.545 -2.369 1.00 0.00 C ATOM 238 CE1 TYR A 36 16.823 -5.468 -0.794 1.00 0.00 C ATOM 239 CE2 TYR A 36 17.960 -6.290 -2.703 1.00 0.00 C ATOM 240 CZ TYR A 36 16.829 -6.254 -1.917 1.00 0.00 C ATOM 241 OH TYR A 36 15.704 -6.984 -2.235 1.00 0.00 O ATOM 0 H TYR A 36 19.306 -3.492 1.564 1.00 0.00 H new ATOM 0 HA TYR A 36 21.361 -5.326 0.383 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.035 -2.851 -0.830 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.061 -4.001 -1.663 1.00 0.00 H new ATOM 0 HD1 TYR A 36 17.908 -4.104 0.425 1.00 0.00 H new ATOM 0 HD2 TYR A 36 19.950 -5.585 -2.995 1.00 0.00 H new ATOM 0 HE1 TYR A 36 15.944 -5.434 -0.167 1.00 0.00 H new ATOM 0 HE2 TYR A 36 17.976 -6.907 -3.589 1.00 0.00 H new ATOM 0 HH TYR A 36 15.864 -7.489 -3.059 1.00 0.00 H new