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= -2.09! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -15! C(o=-17!,f=-12!) USER MOD Single : A 21 ASN : amide:sc= 0.401 K(o=0.4,f=-3.1!) 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 -10.664 -0.755 2.534 1.00 0.00 N ATOM 16 CA TYR A 17 -10.730 -0.631 1.038 1.00 0.00 C ATOM 17 C TYR A 17 -9.379 -1.055 0.421 1.00 0.00 C ATOM 18 O TYR A 17 -8.383 -1.255 1.119 1.00 0.00 O ATOM 19 CB TYR A 17 -11.049 0.883 0.838 1.00 0.00 C ATOM 20 CG TYR A 17 -10.787 1.394 -0.568 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.323 0.752 -1.688 1.00 0.00 C ATOM 22 CD2 TYR A 17 -10.018 2.554 -0.736 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.092 1.272 -2.962 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.778 3.064 -2.008 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.318 2.425 -3.126 1.00 0.00 C ATOM 26 OH TYR A 17 -10.122 2.949 -4.386 1.00 0.00 O ATOM 0 HA TYR A 17 -11.470 -1.267 0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.096 1.058 1.087 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.452 1.464 1.541 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.914 -0.144 -1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.609 3.056 0.128 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.514 0.781 -3.827 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.176 3.952 -2.130 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.774 3.862 -4.310 1.00 0.00 H new ATOM 36 N HIS A 18 -9.305 -1.194 -0.880 1.00 0.00 N ATOM 37 CA HIS A 18 -7.999 -1.559 -1.481 1.00 0.00 C ATOM 38 C HIS A 18 -6.956 -0.607 -0.925 1.00 0.00 C ATOM 39 O HIS A 18 -5.816 -0.948 -0.838 1.00 0.00 O ATOM 40 CB HIS A 18 -8.162 -1.432 -2.999 1.00 0.00 C ATOM 41 CG HIS A 18 -7.674 -0.088 -3.471 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.431 0.733 -4.302 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.529 0.616 -3.188 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.740 1.879 -4.476 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.595 1.831 -3.827 1.00 0.00 N ATOM 0 H HIS A 18 -10.078 -1.072 -1.534 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.681 -2.575 -1.248 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.604 -2.224 -3.498 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.210 -1.561 -3.270 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.341 0.509 -4.705 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.714 0.273 -2.568 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.079 2.718 -5.065 1.00 0.00 H new ATOM 53 N LEU A 19 -7.369 0.570 -0.506 1.00 0.00 N ATOM 54 CA LEU A 19 -6.431 1.541 0.121 1.00 0.00 C ATOM 55 C LEU A 19 -5.539 0.773 1.083 1.00 0.00 C ATOM 56 O LEU A 19 -4.341 0.939 1.128 1.00 0.00 O ATOM 57 CB LEU A 19 -7.357 2.442 0.920 1.00 0.00 C ATOM 58 CG LEU A 19 -7.054 3.915 0.664 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.808 4.146 -0.829 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.260 4.738 1.109 1.00 0.00 C ATOM 0 H LEU A 19 -8.333 0.897 -0.577 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.804 2.083 -0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.393 2.230 0.654 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.250 2.226 1.983 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.164 4.211 1.219 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.592 5.200 -1.003 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.960 3.543 -1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.696 3.859 -1.393 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.063 5.796 0.934 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.138 4.433 0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.441 4.573 2.171 1.00 0.00 H new ATOM 72 N GLU A 20 -6.162 -0.102 1.820 1.00 0.00 N ATOM 73 CA GLU A 20 -5.445 -0.974 2.778 1.00 0.00 C ATOM 74 C GLU A 20 -4.422 -1.795 2.001 1.00 0.00 C ATOM 75 O GLU A 20 -3.263 -1.883 2.369 1.00 0.00 O ATOM 76 CB GLU A 20 -6.583 -1.819 3.386 1.00 0.00 C ATOM 77 CG GLU A 20 -6.567 -3.282 2.911 1.00 0.00 C ATOM 78 CD GLU A 20 -5.439 -4.058 3.604 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.377 -4.018 4.824 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.661 -4.687 2.905 1.00 0.00 O ATOM 0 H GLU A 20 -7.171 -0.250 1.794 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.881 -0.464 3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.505 -1.795 4.473 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.541 -1.369 3.126 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.526 -3.752 3.128 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.431 -3.318 1.830 1.00 0.00 H new ATOM 87 N ASN A 21 -4.837 -2.343 0.891 1.00 0.00 N ATOM 88 CA ASN A 21 -3.876 -3.110 0.037 1.00 0.00 C ATOM 89 C ASN A 21 -2.899 -2.116 -0.617 1.00 0.00 C ATOM 90 O ASN A 21 -1.731 -2.396 -0.790 1.00 0.00 O ATOM 91 CB ASN A 21 -4.734 -3.809 -1.022 1.00 0.00 C ATOM 92 CG ASN A 21 -4.002 -5.052 -1.534 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.244 -4.977 -2.480 1.00 0.00 O ATOM 94 ND2 ASN A 21 -4.197 -6.200 -0.942 1.00 0.00 N ATOM 0 H ASN A 21 -5.793 -2.295 0.538 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.289 -3.835 0.601 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.697 -4.091 -0.597 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.937 -3.128 -1.848 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.713 -7.034 -1.274 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.834 -6.262 -0.148 1.00 0.00 H new ATOM 101 N GLU A 22 -3.391 -0.943 -0.949 1.00 0.00 N ATOM 102 CA GLU A 22 -2.553 0.127 -1.564 1.00 0.00 C ATOM 103 C GLU A 22 -1.439 0.498 -0.609 1.00 0.00 C ATOM 104 O GLU A 22 -0.288 0.571 -0.976 1.00 0.00 O ATOM 105 CB GLU A 22 -3.491 1.335 -1.709 1.00 0.00 C ATOM 106 CG GLU A 22 -3.572 1.800 -3.153 1.00 0.00 C ATOM 107 CD GLU A 22 -2.189 2.188 -3.693 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.409 1.297 -3.988 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.942 3.375 -3.820 1.00 0.00 O ATOM 0 H GLU A 22 -4.367 -0.681 -0.813 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.117 -0.187 -2.512 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.487 1.070 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.135 2.152 -1.081 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.996 1.007 -3.769 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.245 2.654 -3.225 1.00 0.00 H new ATOM 116 N VAL A 23 -1.793 0.746 0.620 1.00 0.00 N ATOM 117 CA VAL A 23 -0.771 1.126 1.632 1.00 0.00 C ATOM 118 C VAL A 23 0.363 0.095 1.614 1.00 0.00 C ATOM 119 O VAL A 23 1.526 0.444 1.651 1.00 0.00 O ATOM 120 CB VAL A 23 -1.506 1.139 2.977 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.510 1.439 4.097 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.588 2.227 2.956 1.00 0.00 C ATOM 0 H VAL A 23 -2.751 0.702 0.968 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.320 2.099 1.436 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.968 0.167 3.149 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.031 1.449 5.054 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.263 0.670 4.112 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.050 2.412 3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.112 2.238 3.912 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.124 3.198 2.786 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.298 2.019 2.156 1.00 0.00 H new ATOM 132 N ALA A 24 0.029 -1.171 1.509 1.00 0.00 N ATOM 133 CA ALA A 24 1.090 -2.224 1.431 1.00 0.00 C ATOM 134 C ALA A 24 1.817 -2.090 0.086 1.00 0.00 C ATOM 135 O ALA A 24 3.026 -2.197 0.006 1.00 0.00 O ATOM 136 CB ALA A 24 0.349 -3.561 1.519 1.00 0.00 C ATOM 0 H ALA A 24 -0.929 -1.518 1.474 1.00 0.00 H new ATOM 0 HA ALA A 24 1.833 -2.139 2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.067 -4.379 1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.195 -3.614 2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.354 -3.643 0.690 1.00 0.00 H new ATOM 142 N ARG A 25 1.072 -1.823 -0.963 1.00 0.00 N ATOM 143 CA ARG A 25 1.678 -1.636 -2.322 1.00 0.00 C ATOM 144 C ARG A 25 2.646 -0.451 -2.297 1.00 0.00 C ATOM 145 O ARG A 25 3.732 -0.497 -2.841 1.00 0.00 O ATOM 146 CB ARG A 25 0.494 -1.292 -3.240 1.00 0.00 C ATOM 147 CG ARG A 25 -0.359 -2.535 -3.493 1.00 0.00 C ATOM 148 CD ARG A 25 -1.642 -2.135 -4.226 1.00 0.00 C ATOM 149 NE ARG A 25 -2.166 -3.404 -4.808 1.00 0.00 N ATOM 150 CZ ARG A 25 -2.127 -3.597 -6.100 1.00 0.00 C ATOM 151 NH1 ARG A 25 -3.131 -3.216 -6.847 1.00 0.00 N ATOM 152 NH2 ARG A 25 -1.085 -4.170 -6.644 1.00 0.00 N ATOM 0 H ARG A 25 0.057 -1.726 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 25 2.226 -2.519 -2.651 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.115 -0.512 -2.783 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.862 -0.896 -4.187 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.201 -3.258 -4.086 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.604 -3.019 -2.548 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.363 -1.687 -3.543 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.439 -1.398 -5.003 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.555 -4.122 -4.197 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.943 -2.769 -6.421 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.102 -3.366 -7.856 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.303 -4.466 -6.060 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.054 -4.321 -7.652 1.00 0.00 H new ATOM 166 N LEU A 26 2.225 0.614 -1.670 1.00 0.00 N ATOM 167 CA LEU A 26 3.052 1.851 -1.583 1.00 0.00 C ATOM 168 C LEU A 26 4.210 1.663 -0.593 1.00 0.00 C ATOM 169 O LEU A 26 5.279 2.211 -0.776 1.00 0.00 O ATOM 170 CB LEU A 26 2.065 2.918 -1.095 1.00 0.00 C ATOM 171 CG LEU A 26 0.925 3.057 -2.107 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.312 3.616 -1.405 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.349 3.999 -3.235 1.00 0.00 C ATOM 0 H LEU A 26 1.320 0.679 -1.203 1.00 0.00 H new ATOM 0 HA LEU A 26 3.518 2.120 -2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.667 2.642 -0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.576 3.873 -0.973 1.00 0.00 H new ATOM 0 HG LEU A 26 0.692 2.079 -2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.125 3.716 -2.124 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.615 2.938 -0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.080 4.593 -0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.535 4.096 -3.954 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.586 4.979 -2.821 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.229 3.594 -3.735 1.00 0.00 H new ATOM 185 N LYS A 27 4.013 0.886 0.443 1.00 0.00 N ATOM 186 CA LYS A 27 5.112 0.654 1.435 1.00 0.00 C ATOM 187 C LYS A 27 6.157 -0.325 0.868 1.00 0.00 C ATOM 188 O LYS A 27 7.227 -0.484 1.424 1.00 0.00 O ATOM 189 CB LYS A 27 4.421 0.053 2.662 1.00 0.00 C ATOM 190 CG LYS A 27 5.339 0.179 3.882 1.00 0.00 C ATOM 191 CD LYS A 27 4.505 0.091 5.162 1.00 0.00 C ATOM 192 CE LYS A 27 5.436 -0.017 6.373 1.00 0.00 C ATOM 193 NZ LYS A 27 4.544 0.101 7.563 1.00 0.00 N ATOM 0 H LYS A 27 3.139 0.401 0.646 1.00 0.00 H new ATOM 0 HA LYS A 27 5.645 1.574 1.676 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.478 0.567 2.849 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.182 -0.995 2.481 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.089 -0.612 3.869 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.876 1.127 3.850 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.870 0.972 5.256 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.845 -0.775 5.119 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.971 -0.966 6.375 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.187 0.773 6.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.113 0.036 8.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.053 1.017 7.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.844 -0.668 7.550 1.00 0.00 H new ATOM 207 N LYS A 28 5.859 -0.975 -0.236 1.00 0.00 N ATOM 208 CA LYS A 28 6.836 -1.933 -0.838 1.00 0.00 C ATOM 209 C LYS A 28 7.745 -1.197 -1.824 1.00 0.00 C ATOM 210 O LYS A 28 8.950 -1.369 -1.816 1.00 0.00 O ATOM 211 CB LYS A 28 5.982 -2.977 -1.565 1.00 0.00 C ATOM 212 CG LYS A 28 5.531 -4.055 -0.574 1.00 0.00 C ATOM 213 CD LYS A 28 4.369 -4.851 -1.177 1.00 0.00 C ATOM 214 CE LYS A 28 4.799 -6.306 -1.399 1.00 0.00 C ATOM 215 NZ LYS A 28 5.415 -6.332 -2.757 1.00 0.00 N ATOM 0 H LYS A 28 4.979 -0.881 -0.744 1.00 0.00 H new ATOM 0 HA LYS A 28 7.481 -2.394 -0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.113 -2.499 -2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.555 -3.430 -2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.362 -4.722 -0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.222 -3.595 0.364 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.506 -4.814 -0.512 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.062 -4.404 -2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.511 -6.626 -0.638 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.945 -6.981 -1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.733 -7.298 -2.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.713 -6.030 -3.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.230 -5.686 -2.781 1.00 0.00 H new