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 165:sc= -1.97! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -17.2! C(o=-19!,f=-14!) USER MOD Single : A 21 ASN : amide:sc= -0.456 K(o=-0.46,f=-4.8!) 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 -10.618 -0.679 2.436 1.00 0.00 N ATOM 16 CA TYR A 17 -10.662 -0.494 0.944 1.00 0.00 C ATOM 17 C TYR A 17 -9.316 -0.932 0.322 1.00 0.00 C ATOM 18 O TYR A 17 -8.335 -1.192 1.021 1.00 0.00 O ATOM 19 CB TYR A 17 -10.937 1.035 0.803 1.00 0.00 C ATOM 20 CG TYR A 17 -10.658 1.588 -0.584 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.213 1.006 -1.727 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.851 2.729 -0.710 1.00 0.00 C ATOM 23 CE1 TYR A 17 -10.965 1.564 -2.982 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.593 3.277 -1.963 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.154 2.696 -3.103 1.00 0.00 C ATOM 26 OH TYR A 17 -9.938 3.258 -4.344 1.00 0.00 O ATOM 0 HA TYR A 17 -11.413 -1.090 0.426 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.978 1.231 1.058 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.324 1.572 1.527 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.833 0.126 -1.639 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.427 3.185 0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.402 1.119 -3.864 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.961 4.148 -2.054 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.561 4.156 -4.235 1.00 0.00 H new ATOM 36 N HIS A 18 -9.234 -1.020 -0.984 1.00 0.00 N ATOM 37 CA HIS A 18 -7.931 -1.399 -1.590 1.00 0.00 C ATOM 38 C HIS A 18 -6.865 -0.506 -0.984 1.00 0.00 C ATOM 39 O HIS A 18 -5.736 -0.887 -0.893 1.00 0.00 O ATOM 40 CB HIS A 18 -8.077 -1.198 -3.102 1.00 0.00 C ATOM 41 CG HIS A 18 -7.548 0.155 -3.506 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.274 1.038 -4.303 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.388 0.812 -3.181 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.550 2.171 -4.415 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.413 2.060 -3.757 1.00 0.00 N ATOM 0 H HIS A 18 -9.997 -0.849 -1.639 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.645 -2.433 -1.400 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.535 -1.981 -3.633 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.125 -1.286 -3.387 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.186 0.860 -4.724 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.588 0.415 -2.574 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.859 3.047 -4.967 1.00 0.00 H new ATOM 53 N LEU A 19 -7.248 0.666 -0.526 1.00 0.00 N ATOM 54 CA LEU A 19 -6.292 1.584 0.148 1.00 0.00 C ATOM 55 C LEU A 19 -5.440 0.757 1.098 1.00 0.00 C ATOM 56 O LEU A 19 -4.240 0.888 1.173 1.00 0.00 O ATOM 57 CB LEU A 19 -7.201 2.483 0.963 1.00 0.00 C ATOM 58 CG LEU A 19 -6.845 3.951 0.763 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.636 4.234 -0.725 1.00 0.00 C ATOM 60 CD2 LEU A 19 -7.999 4.802 1.282 1.00 0.00 C ATOM 0 H LEU A 19 -8.201 1.024 -0.596 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.638 2.129 -0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.238 2.315 0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.119 2.227 2.019 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.928 4.188 1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.382 5.285 -0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.825 3.612 -1.103 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.552 4.008 -1.271 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.762 5.857 1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.907 4.560 0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.154 4.597 2.341 1.00 0.00 H new ATOM 72 N GLU A 20 -6.103 -0.128 1.792 1.00 0.00 N ATOM 73 CA GLU A 20 -5.431 -1.052 2.733 1.00 0.00 C ATOM 74 C GLU A 20 -4.410 -1.869 1.948 1.00 0.00 C ATOM 75 O GLU A 20 -3.262 -2.000 2.338 1.00 0.00 O ATOM 76 CB GLU A 20 -6.603 -1.891 3.281 1.00 0.00 C ATOM 77 CG GLU A 20 -6.599 -3.339 2.761 1.00 0.00 C ATOM 78 CD GLU A 20 -5.472 -4.144 3.426 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.325 -4.044 4.633 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.778 -4.852 2.713 1.00 0.00 O ATOM 0 H GLU A 20 -7.115 -0.247 1.739 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.874 -0.586 3.546 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.557 -1.902 4.370 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.544 -1.414 3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.561 -3.809 2.967 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.468 -3.343 1.679 1.00 0.00 H new ATOM 87 N ASN A 21 -4.812 -2.367 0.810 1.00 0.00 N ATOM 88 CA ASN A 21 -3.848 -3.127 -0.051 1.00 0.00 C ATOM 89 C ASN A 21 -2.837 -2.132 -0.648 1.00 0.00 C ATOM 90 O ASN A 21 -1.671 -2.430 -0.807 1.00 0.00 O ATOM 91 CB ASN A 21 -4.694 -3.769 -1.158 1.00 0.00 C ATOM 92 CG ASN A 21 -5.686 -4.762 -0.545 1.00 0.00 C ATOM 93 OD1 ASN A 21 -6.876 -4.518 -0.535 1.00 0.00 O ATOM 94 ND2 ASN A 21 -5.246 -5.876 -0.025 1.00 0.00 N ATOM 0 H ASN A 21 -5.758 -2.284 0.438 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.293 -3.885 0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.232 -2.998 -1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.048 -4.280 -1.871 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.901 -6.539 0.389 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.247 -6.083 -0.032 1.00 0.00 H new ATOM 101 N GLU A 22 -3.299 -0.938 -0.946 1.00 0.00 N ATOM 102 CA GLU A 22 -2.430 0.139 -1.507 1.00 0.00 C ATOM 103 C GLU A 22 -1.334 0.476 -0.507 1.00 0.00 C ATOM 104 O GLU A 22 -0.176 0.558 -0.847 1.00 0.00 O ATOM 105 CB GLU A 22 -3.373 1.347 -1.665 1.00 0.00 C ATOM 106 CG GLU A 22 -3.300 1.965 -3.065 1.00 0.00 C ATOM 107 CD GLU A 22 -2.054 1.508 -3.836 1.00 0.00 C ATOM 108 OE1 GLU A 22 -0.961 1.873 -3.439 1.00 0.00 O ATOM 109 OE2 GLU A 22 -2.220 0.809 -4.821 1.00 0.00 O ATOM 0 H GLU A 22 -4.273 -0.662 -0.818 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.953 -0.147 -2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.397 1.034 -1.462 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.118 2.103 -0.923 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.193 1.693 -3.627 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.295 3.052 -2.981 1.00 0.00 H new ATOM 116 N VAL A 23 -1.706 0.667 0.730 1.00 0.00 N ATOM 117 CA VAL A 23 -0.692 0.987 1.783 1.00 0.00 C ATOM 118 C VAL A 23 0.423 -0.061 1.736 1.00 0.00 C ATOM 119 O VAL A 23 1.593 0.265 1.804 1.00 0.00 O ATOM 120 CB VAL A 23 -1.449 0.937 3.116 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.461 1.088 4.274 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.471 2.079 3.171 1.00 0.00 C ATOM 0 H VAL A 23 -2.670 0.616 1.060 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.228 1.963 1.642 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.965 -0.019 3.199 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.001 1.052 5.220 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.266 0.277 4.240 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.057 2.043 4.188 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.008 2.042 4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.954 3.035 3.084 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.179 1.974 2.349 1.00 0.00 H new ATOM 132 N ALA A 24 0.066 -1.313 1.577 1.00 0.00 N ATOM 133 CA ALA A 24 1.106 -2.384 1.473 1.00 0.00 C ATOM 134 C ALA A 24 1.860 -2.213 0.145 1.00 0.00 C ATOM 135 O ALA A 24 3.059 -2.407 0.068 1.00 0.00 O ATOM 136 CB ALA A 24 0.335 -3.706 1.494 1.00 0.00 C ATOM 0 H ALA A 24 -0.899 -1.639 1.515 1.00 0.00 H new ATOM 0 HA ALA A 24 1.838 -2.346 2.280 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.036 -4.537 1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.226 -3.785 2.425 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.355 -3.738 0.651 1.00 0.00 H new ATOM 142 N ARG A 25 1.153 -1.825 -0.892 1.00 0.00 N ATOM 143 CA ARG A 25 1.791 -1.599 -2.228 1.00 0.00 C ATOM 144 C ARG A 25 2.760 -0.415 -2.144 1.00 0.00 C ATOM 145 O ARG A 25 3.887 -0.480 -2.599 1.00 0.00 O ATOM 146 CB ARG A 25 0.626 -1.256 -3.171 1.00 0.00 C ATOM 147 CG ARG A 25 -0.232 -2.500 -3.416 1.00 0.00 C ATOM 148 CD ARG A 25 -1.594 -2.088 -3.979 1.00 0.00 C ATOM 149 NE ARG A 25 -2.147 -3.320 -4.608 1.00 0.00 N ATOM 150 CZ ARG A 25 -2.885 -3.229 -5.682 1.00 0.00 C ATOM 151 NH1 ARG A 25 -4.159 -2.944 -5.577 1.00 0.00 N ATOM 152 NH2 ARG A 25 -2.353 -3.424 -6.860 1.00 0.00 N ATOM 0 H ARG A 25 0.148 -1.653 -0.867 1.00 0.00 H new ATOM 0 HA ARG A 25 2.357 -2.466 -2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.017 -0.464 -2.737 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.012 -0.878 -4.118 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.272 -3.169 -4.113 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.365 -3.051 -2.485 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.251 -1.720 -3.191 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.492 -1.285 -4.709 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.950 -4.234 -4.200 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.574 -2.793 -4.657 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.736 -2.873 -6.415 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.361 -3.647 -6.941 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.930 -3.353 -7.698 1.00 0.00 H new ATOM 166 N LEU A 26 2.311 0.662 -1.553 1.00 0.00 N ATOM 167 CA LEU A 26 3.160 1.883 -1.405 1.00 0.00 C ATOM 168 C LEU A 26 4.341 1.602 -0.468 1.00 0.00 C ATOM 169 O LEU A 26 5.460 1.985 -0.744 1.00 0.00 O ATOM 170 CB LEU A 26 2.216 2.932 -0.789 1.00 0.00 C ATOM 171 CG LEU A 26 1.590 3.841 -1.866 1.00 0.00 C ATOM 172 CD1 LEU A 26 1.827 3.289 -3.278 1.00 0.00 C ATOM 173 CD2 LEU A 26 0.083 3.938 -1.617 1.00 0.00 C ATOM 0 H LEU A 26 1.374 0.748 -1.159 1.00 0.00 H new ATOM 0 HA LEU A 26 3.587 2.214 -2.352 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.425 2.428 -0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.768 3.542 -0.074 1.00 0.00 H new ATOM 0 HG LEU A 26 2.060 4.822 -1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.372 3.956 -4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.898 3.220 -3.467 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.379 2.299 -3.361 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.370 4.579 -2.373 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.360 2.943 -1.672 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.096 4.361 -0.628 1.00 0.00 H new ATOM 185 N LYS A 27 4.099 0.934 0.634 1.00 0.00 N ATOM 186 CA LYS A 27 5.208 0.624 1.593 1.00 0.00 C ATOM 187 C LYS A 27 6.219 -0.357 0.973 1.00 0.00 C ATOM 188 O LYS A 27 7.336 -0.478 1.441 1.00 0.00 O ATOM 189 CB LYS A 27 4.520 -0.014 2.804 1.00 0.00 C ATOM 190 CG LYS A 27 5.499 -0.066 3.980 1.00 0.00 C ATOM 191 CD LYS A 27 4.892 -0.890 5.117 1.00 0.00 C ATOM 192 CE LYS A 27 6.012 -1.579 5.902 1.00 0.00 C ATOM 193 NZ LYS A 27 5.324 -2.316 7.000 1.00 0.00 N ATOM 0 H LYS A 27 3.180 0.589 0.912 1.00 0.00 H new ATOM 0 HA LYS A 27 5.770 1.519 1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.636 0.562 3.078 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.181 -1.019 2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.443 -0.508 3.661 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.720 0.943 4.327 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.313 -0.246 5.778 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.205 -1.634 4.715 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.578 -2.259 5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.720 -0.851 6.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.030 -2.813 7.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.799 -1.643 7.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.662 -3.007 6.593 1.00 0.00 H new ATOM 207 N LYS A 28 5.843 -1.052 -0.074 1.00 0.00 N ATOM 208 CA LYS A 28 6.788 -2.015 -0.715 1.00 0.00 C ATOM 209 C LYS A 28 7.608 -1.310 -1.798 1.00 0.00 C ATOM 210 O LYS A 28 8.805 -1.501 -1.902 1.00 0.00 O ATOM 211 CB LYS A 28 5.904 -3.103 -1.329 1.00 0.00 C ATOM 212 CG LYS A 28 6.732 -4.371 -1.549 1.00 0.00 C ATOM 213 CD LYS A 28 5.902 -5.400 -2.320 1.00 0.00 C ATOM 214 CE LYS A 28 6.627 -6.748 -2.314 1.00 0.00 C ATOM 215 NZ LYS A 28 5.823 -7.627 -3.210 1.00 0.00 N ATOM 0 H LYS A 28 4.923 -0.993 -0.511 1.00 0.00 H new ATOM 0 HA LYS A 28 7.498 -2.430 0.000 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.061 -3.316 -0.671 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.489 -2.758 -2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.640 -4.133 -2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.043 -4.785 -0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.917 -5.503 -1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.746 -5.063 -3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.650 -6.647 -2.676 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.685 -7.160 -1.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.260 -8.570 -3.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.856 -7.711 -2.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.791 -7.214 -4.164 1.00 0.00 H new