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 HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= -0.255 X(o=-0.25,f=-0.31) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.972 (180deg=-0.972) USER MOD Single : A 29 ASN : amide:sc= -0.279 K(o=-0.28,f=-2.3!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 24 2.231 2.724 -1.074 1.00 0.00 N ATOM 8 CA ALA A 24 3.477 3.099 -0.330 1.00 0.00 C ATOM 9 C ALA A 24 4.730 2.636 -1.088 1.00 0.00 C ATOM 10 O ALA A 24 5.797 2.472 -0.527 1.00 0.00 O ATOM 11 CB ALA A 24 3.416 2.449 1.060 1.00 0.00 C ATOM 0 HA ALA A 24 3.538 4.183 -0.236 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.313 2.707 1.622 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.537 2.812 1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.354 1.366 0.953 1.00 0.00 H new ATOM 17 N ARG A 25 4.559 2.436 -2.372 1.00 0.00 N ATOM 18 CA ARG A 25 5.698 1.990 -3.232 1.00 0.00 C ATOM 19 C ARG A 25 6.885 2.928 -2.986 1.00 0.00 C ATOM 20 O ARG A 25 8.017 2.521 -2.804 1.00 0.00 O ATOM 21 CB ARG A 25 5.270 2.014 -4.752 1.00 0.00 C ATOM 22 CG ARG A 25 4.981 3.417 -5.400 1.00 0.00 C ATOM 23 CD ARG A 25 3.641 4.055 -4.954 1.00 0.00 C ATOM 24 NE ARG A 25 3.473 5.325 -5.748 1.00 0.00 N ATOM 25 CZ ARG A 25 3.091 6.475 -5.240 1.00 0.00 C ATOM 26 NH1 ARG A 25 2.794 6.587 -3.978 1.00 0.00 N ATOM 27 NH2 ARG A 25 3.006 7.498 -6.040 1.00 0.00 N ATOM 0 H ARG A 25 3.674 2.563 -2.863 1.00 0.00 H new ATOM 0 HA ARG A 25 5.983 0.968 -2.982 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.057 1.531 -5.331 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.374 1.402 -4.859 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.796 4.096 -5.149 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.977 3.311 -6.485 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.810 3.374 -5.136 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.652 4.267 -3.885 1.00 0.00 H new ATOM 0 HE ARG A 25 3.669 5.289 -6.748 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.856 5.774 -3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.499 7.488 -3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.233 7.392 -7.029 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.713 8.405 -5.678 1.00 0.00 H new ATOM 41 N HIS A 26 6.567 4.196 -2.959 1.00 0.00 N ATOM 42 CA HIS A 26 7.628 5.223 -2.731 1.00 0.00 C ATOM 43 C HIS A 26 8.036 5.274 -1.243 1.00 0.00 C ATOM 44 O HIS A 26 8.493 6.282 -0.743 1.00 0.00 O ATOM 45 CB HIS A 26 7.068 6.578 -3.205 1.00 0.00 C ATOM 46 CG HIS A 26 8.191 7.618 -3.261 1.00 0.00 C ATOM 47 ND1 HIS A 26 9.224 7.486 -4.039 1.00 0.00 N ATOM 48 CD2 HIS A 26 8.285 8.784 -2.544 1.00 0.00 C ATOM 49 CE1 HIS A 26 9.898 8.571 -3.766 1.00 0.00 C ATOM 50 NE2 HIS A 26 9.392 9.391 -2.879 1.00 0.00 N ATOM 0 H HIS A 26 5.624 4.564 -3.084 1.00 0.00 H new ATOM 0 HA HIS A 26 8.529 4.973 -3.292 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.613 6.469 -4.189 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.283 6.914 -2.527 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.564 9.140 -1.823 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.838 8.784 -4.254 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.766 10.276 -2.537 1.00 0.00 H new ATOM 58 N TYR A 27 7.846 4.169 -0.571 1.00 0.00 N ATOM 59 CA TYR A 27 8.204 4.055 0.873 1.00 0.00 C ATOM 60 C TYR A 27 8.964 2.729 1.027 1.00 0.00 C ATOM 61 O TYR A 27 9.245 2.271 2.116 1.00 0.00 O ATOM 62 CB TYR A 27 6.898 4.070 1.695 1.00 0.00 C ATOM 63 CG TYR A 27 7.126 4.710 3.076 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.801 4.046 4.085 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.654 5.986 3.325 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.997 4.643 5.313 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.854 6.578 4.552 1.00 0.00 C ATOM 68 CZ TYR A 27 7.525 5.915 5.554 1.00 0.00 C ATOM 69 OH TYR A 27 7.707 6.538 6.771 1.00 0.00 O ATOM 0 H TYR A 27 7.448 3.321 -0.973 1.00 0.00 H new ATOM 0 HA TYR A 27 8.828 4.875 1.227 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.130 4.624 1.155 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.529 3.052 1.818 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.178 3.050 3.909 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.125 6.522 2.551 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.524 4.110 6.091 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.480 7.575 4.730 1.00 0.00 H new ATOM 0 HH TYR A 27 7.304 7.431 6.745 1.00 0.00 H new ATOM 79 N LYS A 28 9.288 2.150 -0.097 1.00 0.00 N ATOM 80 CA LYS A 28 10.025 0.861 -0.103 1.00 0.00 C ATOM 81 C LYS A 28 11.500 1.116 0.075 1.00 0.00 C ATOM 82 O LYS A 28 12.135 0.393 0.804 1.00 0.00 O ATOM 83 CB LYS A 28 9.820 0.127 -1.428 1.00 0.00 C ATOM 84 CG LYS A 28 8.482 -0.620 -1.428 1.00 0.00 C ATOM 85 CD LYS A 28 8.618 -1.980 -2.159 1.00 0.00 C ATOM 86 CE LYS A 28 9.471 -2.989 -1.338 1.00 0.00 C ATOM 87 NZ LYS A 28 10.912 -2.920 -1.753 1.00 0.00 N ATOM 0 H LYS A 28 9.069 2.522 -1.021 1.00 0.00 H new ATOM 0 HA LYS A 28 9.643 0.250 0.714 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.845 0.839 -2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.636 -0.577 -1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.150 -0.783 -0.403 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.720 -0.013 -1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.628 -2.399 -2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.077 -1.825 -3.135 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.382 -2.768 -0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.092 -4.000 -1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.467 -3.600 -1.195 1.00 0.00 H new ATOM 99 N ASN A 29 11.997 2.125 -0.597 1.00 0.00 N ATOM 100 CA ASN A 29 13.452 2.516 -0.528 1.00 0.00 C ATOM 101 C ASN A 29 14.047 2.144 0.847 1.00 0.00 C ATOM 102 O ASN A 29 15.023 1.425 0.954 1.00 0.00 O ATOM 103 CB ASN A 29 13.513 4.045 -0.795 1.00 0.00 C ATOM 104 CG ASN A 29 14.947 4.582 -0.828 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.718 4.410 0.092 1.00 0.00 O ATOM 106 ND2 ASN A 29 15.355 5.250 -1.869 1.00 0.00 N ATOM 0 H ASN A 29 11.440 2.717 -1.213 1.00 0.00 H new ATOM 0 HA ASN A 29 14.047 1.983 -1.269 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.025 4.264 -1.745 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.951 4.568 -0.021 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.306 5.617 -1.899 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.723 5.406 -2.654 1.00 0.00 H new ATOM 113 N LEU A 30 13.400 2.646 1.862 1.00 0.00 N ATOM 114 CA LEU A 30 13.826 2.395 3.271 1.00 0.00 C ATOM 115 C LEU A 30 13.854 0.892 3.589 1.00 0.00 C ATOM 116 O LEU A 30 14.837 0.336 4.043 1.00 0.00 O ATOM 117 CB LEU A 30 12.839 3.113 4.211 1.00 0.00 C ATOM 118 CG LEU A 30 13.005 4.666 4.213 1.00 0.00 C ATOM 119 CD1 LEU A 30 14.380 5.065 4.797 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.857 5.292 2.806 1.00 0.00 C ATOM 0 H LEU A 30 12.572 3.235 1.772 1.00 0.00 H new ATOM 0 HA LEU A 30 14.837 2.778 3.412 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.820 2.864 3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.977 2.739 5.225 1.00 0.00 H new ATOM 0 HG LEU A 30 12.200 5.054 4.837 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.477 6.151 4.790 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.460 4.700 5.821 1.00 0.00 H new ATOM 0 HD13 LEU A 30 15.173 4.626 4.192 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.983 6.373 2.874 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.617 4.879 2.142 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.867 5.066 2.409 1.00 0.00 H new ATOM 132 N ILE A 31 12.739 0.284 3.307 1.00 0.00 N ATOM 133 CA ILE A 31 12.529 -1.179 3.540 1.00 0.00 C ATOM 134 C ILE A 31 13.405 -1.994 2.587 1.00 0.00 C ATOM 135 O ILE A 31 13.658 -3.160 2.808 1.00 0.00 O ATOM 136 CB ILE A 31 11.001 -1.448 3.335 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.201 -0.545 4.332 1.00 0.00 C ATOM 138 CG2 ILE A 31 10.664 -2.932 3.613 1.00 0.00 C ATOM 139 CD1 ILE A 31 8.690 -0.607 4.035 1.00 0.00 C ATOM 0 H ILE A 31 11.929 0.758 2.908 1.00 0.00 H new ATOM 0 HA ILE A 31 12.820 -1.481 4.546 1.00 0.00 H new ATOM 0 HB ILE A 31 10.732 -1.219 2.304 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.389 -0.870 5.355 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.549 0.485 4.256 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.597 -3.097 3.465 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.228 -3.567 2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 31 10.930 -3.179 4.641 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.154 0.028 4.740 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.504 -0.258 3.019 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.341 -1.635 4.135 1.00 0.00 H new ATOM 151 N GLU A 32 13.853 -1.344 1.550 1.00 0.00 N ATOM 152 CA GLU A 32 14.725 -2.003 0.532 1.00 0.00 C ATOM 153 C GLU A 32 16.147 -1.466 0.723 1.00 0.00 C ATOM 154 O GLU A 32 16.964 -1.534 -0.173 1.00 0.00 O ATOM 155 CB GLU A 32 14.238 -1.668 -0.916 1.00 0.00 C ATOM 156 CG GLU A 32 13.290 -2.752 -1.523 1.00 0.00 C ATOM 157 CD GLU A 32 11.893 -2.806 -0.887 1.00 0.00 C ATOM 158 OE1 GLU A 32 11.752 -2.760 0.318 1.00 0.00 O ATOM 0 H GLU A 32 13.648 -0.363 1.359 1.00 0.00 H new ATOM 0 HA GLU A 32 14.689 -3.085 0.661 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.719 -0.709 -0.903 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.106 -1.552 -1.565 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.182 -2.565 -2.591 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.761 -3.729 -1.417 1.00 0.00 H new ATOM 165 N ARG A 33 16.408 -0.942 1.893 1.00 0.00 N ATOM 166 CA ARG A 33 17.772 -0.398 2.175 1.00 0.00 C ATOM 167 C ARG A 33 18.504 -1.476 2.981 1.00 0.00 C ATOM 168 O ARG A 33 19.678 -1.712 2.796 1.00 0.00 O ATOM 169 CB ARG A 33 17.614 0.931 2.974 1.00 0.00 C ATOM 170 CG ARG A 33 18.941 1.752 2.971 1.00 0.00 C ATOM 171 CD ARG A 33 20.004 1.163 3.929 1.00 0.00 C ATOM 172 NE ARG A 33 21.264 1.962 3.801 1.00 0.00 N ATOM 173 CZ ARG A 33 21.504 3.015 4.536 1.00 0.00 C ATOM 174 NH1 ARG A 33 20.583 3.404 5.373 1.00 0.00 N ATOM 175 NH2 ARG A 33 22.642 3.637 4.397 1.00 0.00 N ATOM 0 H ARG A 33 15.741 -0.867 2.661 1.00 0.00 H new ATOM 0 HA ARG A 33 18.340 -0.170 1.273 1.00 0.00 H new ATOM 0 HB2 ARG A 33 16.813 1.528 2.538 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.323 0.709 4.001 1.00 0.00 H new ATOM 0 HG2 ARG A 33 19.345 1.780 1.959 1.00 0.00 H new ATOM 0 HG3 ARG A 33 18.728 2.782 3.258 1.00 0.00 H new ATOM 0 HD2 ARG A 33 19.642 1.191 4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 33 20.194 0.118 3.686 1.00 0.00 H new ATOM 0 HE ARG A 33 21.961 1.673 3.114 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.705 2.890 5.440 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.741 4.223 5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 33 23.329 3.300 3.722 1.00 0.00 H new ATOM 0 HH22 ARG A 33 22.845 4.461 4.963 1.00 0.00 H new ATOM 189 N GLN A 34 17.773 -2.098 3.856 1.00 0.00 N ATOM 190 CA GLN A 34 18.301 -3.189 4.747 1.00 0.00 C ATOM 191 C GLN A 34 19.482 -4.061 4.219 1.00 0.00 C ATOM 192 O GLN A 34 20.301 -4.491 5.004 1.00 0.00 O ATOM 193 CB GLN A 34 17.097 -4.092 5.104 1.00 0.00 C ATOM 194 CG GLN A 34 16.051 -3.260 5.890 1.00 0.00 C ATOM 195 CD GLN A 34 14.890 -4.159 6.300 1.00 0.00 C ATOM 196 OE1 GLN A 34 14.364 -4.926 5.525 1.00 0.00 O ATOM 197 NE2 GLN A 34 14.445 -4.105 7.517 1.00 0.00 N ATOM 0 H GLN A 34 16.785 -1.892 4.004 1.00 0.00 H new ATOM 0 HA GLN A 34 18.754 -2.681 5.598 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.649 -4.497 4.197 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.428 -4.941 5.702 1.00 0.00 H new ATOM 0 HG2 GLN A 34 16.512 -2.818 6.773 1.00 0.00 H new ATOM 0 HG3 GLN A 34 15.688 -2.437 5.274 1.00 0.00 H new ATOM 0 HE21 GLN A 34 14.872 -3.467 8.188 1.00 0.00 H new ATOM 0 HE22 GLN A 34 13.668 -4.701 7.803 1.00 0.00 H new ATOM 206 N ARG A 35 19.563 -4.309 2.934 1.00 0.00 N ATOM 207 CA ARG A 35 20.681 -5.148 2.368 1.00 0.00 C ATOM 208 C ARG A 35 21.920 -4.326 1.965 1.00 0.00 C ATOM 209 O ARG A 35 23.017 -4.836 1.852 1.00 0.00 O ATOM 210 CB ARG A 35 20.174 -5.925 1.108 1.00 0.00 C ATOM 211 CG ARG A 35 19.608 -7.337 1.452 1.00 0.00 C ATOM 212 CD ARG A 35 18.236 -7.301 2.158 1.00 0.00 C ATOM 213 NE ARG A 35 17.902 -8.731 2.518 1.00 0.00 N ATOM 214 CZ ARG A 35 16.916 -9.436 2.005 1.00 0.00 C ATOM 215 NH1 ARG A 35 16.128 -8.920 1.106 1.00 0.00 N ATOM 216 NH2 ARG A 35 16.762 -10.663 2.426 1.00 0.00 N ATOM 0 H ARG A 35 18.898 -3.965 2.241 1.00 0.00 H new ATOM 0 HA ARG A 35 20.981 -5.830 3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 35 19.399 -5.339 0.614 1.00 0.00 H new ATOM 0 HB3 ARG A 35 20.995 -6.031 0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 35 19.519 -7.916 0.533 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.321 -7.859 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 35 18.275 -6.675 3.050 1.00 0.00 H new ATOM 0 HD3 ARG A 35 17.474 -6.877 1.504 1.00 0.00 H new ATOM 0 HE ARG A 35 18.489 -9.187 3.216 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.272 -7.960 0.792 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.367 -9.476 0.715 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.395 -11.044 3.129 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.009 -11.240 2.051 1.00 0.00 H new ATOM 230 N TYR A 36 21.678 -3.065 1.761 1.00 0.00 N ATOM 231 CA TYR A 36 22.718 -2.082 1.359 1.00 0.00 C ATOM 232 C TYR A 36 22.885 -1.058 2.495 1.00 0.00 C ATOM 233 O TYR A 36 22.582 0.117 2.383 1.00 0.00 O ATOM 234 CB TYR A 36 22.249 -1.415 0.045 1.00 0.00 C ATOM 235 CG TYR A 36 21.790 -2.523 -0.917 1.00 0.00 C ATOM 236 CD1 TYR A 36 22.678 -3.480 -1.376 1.00 0.00 C ATOM 237 CD2 TYR A 36 20.474 -2.588 -1.325 1.00 0.00 C ATOM 238 CE1 TYR A 36 22.253 -4.481 -2.221 1.00 0.00 C ATOM 239 CE2 TYR A 36 20.052 -3.590 -2.171 1.00 0.00 C ATOM 240 CZ TYR A 36 20.936 -4.542 -2.624 1.00 0.00 C ATOM 241 OH TYR A 36 20.489 -5.539 -3.464 1.00 0.00 O ATOM 0 H TYR A 36 20.750 -2.655 1.863 1.00 0.00 H new ATOM 0 HA TYR A 36 23.686 -2.553 1.187 1.00 0.00 H new ATOM 0 HB2 TYR A 36 21.433 -0.720 0.242 1.00 0.00 H new ATOM 0 HB3 TYR A 36 23.060 -0.838 -0.399 1.00 0.00 H new ATOM 0 HD1 TYR A 36 23.713 -3.442 -1.069 1.00 0.00 H new ATOM 0 HD2 TYR A 36 19.769 -1.847 -0.978 1.00 0.00 H new ATOM 0 HE1 TYR A 36 22.956 -5.223 -2.570 1.00 0.00 H new ATOM 0 HE2 TYR A 36 19.018 -3.629 -2.481 1.00 0.00 H new ATOM 0 HH TYR A 36 19.532 -5.417 -3.636 1.00 0.00 H new