USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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 165:sc= -2.23! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -15.5! C(o=-18!,f=-14!) USER MOD Single : A 21 ASN : amide:sc= -0.0444 K(o=-0.044,f=-3.2!) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= -0.114 (180deg=-0.118) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N TYR A 17 -10.416 -0.525 2.514 1.00 0.00 N ATOM 16 CA TYR A 17 -10.650 -0.539 1.036 1.00 0.00 C ATOM 17 C TYR A 17 -9.333 -0.981 0.372 1.00 0.00 C ATOM 18 O TYR A 17 -8.329 -1.185 1.052 1.00 0.00 O ATOM 19 CB TYR A 17 -11.011 0.954 0.771 1.00 0.00 C ATOM 20 CG TYR A 17 -10.720 1.449 -0.636 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.279 0.830 -1.757 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.909 2.580 -0.803 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.017 1.335 -3.032 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.661 3.094 -2.071 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.216 2.469 -3.191 1.00 0.00 C ATOM 26 OH TYR A 17 -10.005 2.990 -4.451 1.00 0.00 O ATOM 0 HA TYR A 17 -11.420 -1.210 0.655 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.072 1.097 0.977 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.462 1.575 1.479 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.912 -0.037 -1.638 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.472 3.057 0.062 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.435 0.847 -3.900 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.043 3.972 -2.190 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.636 3.895 -4.373 1.00 0.00 H new ATOM 36 N HIS A 18 -9.282 -1.128 -0.931 1.00 0.00 N ATOM 37 CA HIS A 18 -7.980 -1.506 -1.540 1.00 0.00 C ATOM 38 C HIS A 18 -6.920 -0.582 -0.963 1.00 0.00 C ATOM 39 O HIS A 18 -5.788 -0.945 -0.868 1.00 0.00 O ATOM 40 CB HIS A 18 -8.135 -1.349 -3.054 1.00 0.00 C ATOM 41 CG HIS A 18 -7.604 -0.011 -3.503 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.326 0.838 -4.338 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.450 0.666 -3.190 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.608 1.970 -4.482 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.480 1.890 -3.813 1.00 0.00 N ATOM 0 H HIS A 18 -10.062 -1.006 -1.577 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.682 -2.533 -1.327 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.600 -2.149 -3.565 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.186 -1.441 -3.330 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.232 0.640 -4.763 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.654 0.298 -2.560 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.917 2.824 -5.066 1.00 0.00 H new ATOM 53 N LEU A 19 -7.320 0.596 -0.529 1.00 0.00 N ATOM 54 CA LEU A 19 -6.380 1.543 0.129 1.00 0.00 C ATOM 55 C LEU A 19 -5.496 0.739 1.069 1.00 0.00 C ATOM 56 O LEU A 19 -4.296 0.892 1.123 1.00 0.00 O ATOM 57 CB LEU A 19 -7.311 2.415 0.956 1.00 0.00 C ATOM 58 CG LEU A 19 -7.015 3.899 0.756 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.727 4.179 -0.720 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.243 4.696 1.187 1.00 0.00 C ATOM 0 H LEU A 19 -8.277 0.938 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.748 2.107 -0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.345 2.209 0.679 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.207 2.161 2.011 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.146 4.185 1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.517 5.240 -0.855 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.864 3.595 -1.040 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.595 3.902 -1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.052 5.761 1.052 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.099 4.401 0.580 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.456 4.496 2.237 1.00 0.00 H new ATOM 72 N GLU A 20 -6.132 -0.153 1.776 1.00 0.00 N ATOM 73 CA GLU A 20 -5.433 -1.064 2.710 1.00 0.00 C ATOM 74 C GLU A 20 -4.409 -1.874 1.920 1.00 0.00 C ATOM 75 O GLU A 20 -3.255 -1.978 2.294 1.00 0.00 O ATOM 76 CB GLU A 20 -6.581 -1.925 3.268 1.00 0.00 C ATOM 77 CG GLU A 20 -6.783 -3.213 2.460 1.00 0.00 C ATOM 78 CD GLU A 20 -7.726 -4.149 3.220 1.00 0.00 C ATOM 79 OE1 GLU A 20 -8.927 -3.948 3.130 1.00 0.00 O ATOM 80 OE2 GLU A 20 -7.232 -5.050 3.878 1.00 0.00 O ATOM 0 H GLU A 20 -7.142 -0.288 1.739 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.875 -0.580 3.512 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.371 -2.179 4.307 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.504 -1.345 3.262 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.198 -2.979 1.480 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.824 -3.703 2.291 1.00 0.00 H new ATOM 87 N ASN A 21 -4.822 -2.393 0.795 1.00 0.00 N ATOM 88 CA ASN A 21 -3.862 -3.146 -0.074 1.00 0.00 C ATOM 89 C ASN A 21 -2.872 -2.142 -0.692 1.00 0.00 C ATOM 90 O ASN A 21 -1.705 -2.427 -0.866 1.00 0.00 O ATOM 91 CB ASN A 21 -4.719 -3.807 -1.160 1.00 0.00 C ATOM 92 CG ASN A 21 -5.598 -4.894 -0.535 1.00 0.00 C ATOM 93 OD1 ASN A 21 -6.774 -4.685 -0.313 1.00 0.00 O ATOM 94 ND2 ASN A 21 -5.074 -6.053 -0.240 1.00 0.00 N ATOM 0 H ASN A 21 -5.776 -2.331 0.439 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.287 -3.893 0.473 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.342 -3.059 -1.650 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.079 -4.241 -1.928 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.652 -6.783 0.177 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.087 -6.229 -0.426 1.00 0.00 H new ATOM 101 N GLU A 22 -3.352 -0.955 -0.992 1.00 0.00 N ATOM 102 CA GLU A 22 -2.498 0.127 -1.567 1.00 0.00 C ATOM 103 C GLU A 22 -1.387 0.460 -0.594 1.00 0.00 C ATOM 104 O GLU A 22 -0.235 0.540 -0.952 1.00 0.00 O ATOM 105 CB GLU A 22 -3.424 1.347 -1.680 1.00 0.00 C ATOM 106 CG GLU A 22 -3.492 1.857 -3.110 1.00 0.00 C ATOM 107 CD GLU A 22 -2.101 2.248 -3.629 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.320 1.359 -3.931 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.849 3.436 -3.737 1.00 0.00 O ATOM 0 H GLU A 22 -4.327 -0.689 -0.857 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.057 -0.163 -2.521 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.424 1.080 -1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.065 2.141 -1.025 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.919 1.088 -3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.157 2.719 -3.160 1.00 0.00 H new ATOM 116 N VAL A 23 -1.747 0.668 0.641 1.00 0.00 N ATOM 117 CA VAL A 23 -0.726 1.009 1.669 1.00 0.00 C ATOM 118 C VAL A 23 0.394 -0.037 1.634 1.00 0.00 C ATOM 119 O VAL A 23 1.560 0.295 1.700 1.00 0.00 O ATOM 120 CB VAL A 23 -1.470 0.998 3.009 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.478 1.254 4.144 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.537 2.100 3.010 1.00 0.00 C ATOM 0 H VAL A 23 -2.706 0.616 0.983 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.260 1.980 1.499 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.946 0.028 3.152 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.006 1.246 5.097 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.283 0.474 4.145 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.003 2.224 4.000 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.067 2.093 3.963 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.059 3.069 2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.245 1.922 2.200 1.00 0.00 H new ATOM 132 N ALA A 24 0.044 -1.293 1.484 1.00 0.00 N ATOM 133 CA ALA A 24 1.090 -2.356 1.388 1.00 0.00 C ATOM 134 C ALA A 24 1.833 -2.194 0.054 1.00 0.00 C ATOM 135 O ALA A 24 3.037 -2.342 -0.022 1.00 0.00 O ATOM 136 CB ALA A 24 0.331 -3.684 1.432 1.00 0.00 C ATOM 0 H ALA A 24 -0.919 -1.625 1.424 1.00 0.00 H new ATOM 0 HA ALA A 24 1.826 -2.303 2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.039 -4.510 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.223 -3.755 2.368 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.364 -3.734 0.594 1.00 0.00 H new ATOM 142 N ARG A 25 1.107 -1.857 -0.988 1.00 0.00 N ATOM 143 CA ARG A 25 1.729 -1.636 -2.335 1.00 0.00 C ATOM 144 C ARG A 25 2.710 -0.466 -2.261 1.00 0.00 C ATOM 145 O ARG A 25 3.824 -0.529 -2.747 1.00 0.00 O ATOM 146 CB ARG A 25 0.561 -1.248 -3.254 1.00 0.00 C ATOM 147 CG ARG A 25 -0.301 -2.471 -3.569 1.00 0.00 C ATOM 148 CD ARG A 25 -1.561 -2.024 -4.317 1.00 0.00 C ATOM 149 NE ARG A 25 -2.087 -3.260 -4.963 1.00 0.00 N ATOM 150 CZ ARG A 25 -3.103 -3.892 -4.437 1.00 0.00 C ATOM 151 NH1 ARG A 25 -4.293 -3.349 -4.457 1.00 0.00 N ATOM 152 NH2 ARG A 25 -2.927 -5.067 -3.892 1.00 0.00 N ATOM 0 H ARG A 25 0.096 -1.724 -0.961 1.00 0.00 H new ATOM 0 HA ARG A 25 2.268 -2.516 -2.687 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.047 -0.481 -2.775 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.945 -0.819 -4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.262 -3.181 -4.174 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.574 -2.985 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.293 -1.594 -3.634 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.329 -1.260 -5.059 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.654 -3.613 -5.816 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.428 -2.432 -4.883 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.086 -3.842 -4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.998 -5.489 -3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.718 -5.562 -3.481 1.00 0.00 H new ATOM 166 N LEU A 26 2.272 0.607 -1.659 1.00 0.00 N ATOM 167 CA LEU A 26 3.110 1.833 -1.529 1.00 0.00 C ATOM 168 C LEU A 26 4.257 1.604 -0.536 1.00 0.00 C ATOM 169 O LEU A 26 5.367 2.048 -0.753 1.00 0.00 O ATOM 170 CB LEU A 26 2.132 2.897 -1.015 1.00 0.00 C ATOM 171 CG LEU A 26 0.993 3.074 -2.024 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.241 3.618 -1.306 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.425 4.048 -3.122 1.00 0.00 C ATOM 0 H LEU A 26 1.345 0.686 -1.242 1.00 0.00 H new ATOM 0 HA LEU A 26 3.584 2.124 -2.467 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.731 2.600 -0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.652 3.844 -0.868 1.00 0.00 H new ATOM 0 HG LEU A 26 0.753 2.111 -2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.053 3.745 -2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.548 2.918 -0.530 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.004 4.581 -0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.613 4.172 -3.838 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.667 5.013 -2.677 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.303 3.653 -3.634 1.00 0.00 H new ATOM 185 N LYS A 27 4.001 0.904 0.543 1.00 0.00 N ATOM 186 CA LYS A 27 5.081 0.633 1.546 1.00 0.00 C ATOM 187 C LYS A 27 6.120 -0.349 0.974 1.00 0.00 C ATOM 188 O LYS A 27 7.202 -0.493 1.510 1.00 0.00 O ATOM 189 CB LYS A 27 4.361 0.014 2.748 1.00 0.00 C ATOM 190 CG LYS A 27 5.322 -0.082 3.938 1.00 0.00 C ATOM 191 CD LYS A 27 5.606 -1.554 4.252 1.00 0.00 C ATOM 192 CE LYS A 27 4.490 -2.117 5.141 1.00 0.00 C ATOM 193 NZ LYS A 27 3.819 -3.163 4.316 1.00 0.00 N ATOM 0 H LYS A 27 3.090 0.508 0.773 1.00 0.00 H new ATOM 0 HA LYS A 27 5.624 1.539 1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.495 0.620 3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.988 -0.977 2.489 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.253 0.438 3.710 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.888 0.409 4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.672 -2.127 3.327 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.568 -1.650 4.755 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.895 -2.541 6.060 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.788 -1.336 5.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.983 -3.520 4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.526 -2.753 3.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.480 -3.947 4.145 1.00 0.00 H new ATOM 207 N LYS A 28 5.802 -1.019 -0.111 1.00 0.00 N ATOM 208 CA LYS A 28 6.771 -1.981 -0.717 1.00 0.00 C ATOM 209 C LYS A 28 7.653 -1.263 -1.741 1.00 0.00 C ATOM 210 O LYS A 28 8.852 -1.467 -1.791 1.00 0.00 O ATOM 211 CB LYS A 28 5.907 -3.046 -1.399 1.00 0.00 C ATOM 212 CG LYS A 28 6.728 -4.323 -1.608 1.00 0.00 C ATOM 213 CD LYS A 28 5.990 -5.517 -0.996 1.00 0.00 C ATOM 214 CE LYS A 28 4.902 -6.001 -1.961 1.00 0.00 C ATOM 215 NZ LYS A 28 5.526 -7.118 -2.728 1.00 0.00 N ATOM 0 H LYS A 28 4.911 -0.938 -0.601 1.00 0.00 H new ATOM 0 HA LYS A 28 7.438 -2.419 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.030 -3.262 -0.789 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.544 -2.675 -2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.892 -4.491 -2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.710 -4.215 -1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.693 -6.325 -0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.544 -5.232 -0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.019 -6.340 -1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.580 -5.199 -2.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.838 -7.499 -3.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.360 -6.765 -3.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.816 -7.871 -2.071 1.00 0.00 H new