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= -2.07! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -14.6! C(o=-17!,f=-12!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= -0.004 (180deg=-0.0455) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N TYR A 17 -10.677 -0.646 2.355 1.00 0.00 N ATOM 16 CA TYR A 17 -10.688 -0.500 0.860 1.00 0.00 C ATOM 17 C TYR A 17 -9.324 -0.941 0.286 1.00 0.00 C ATOM 18 O TYR A 17 -8.358 -1.172 1.016 1.00 0.00 O ATOM 19 CB TYR A 17 -10.970 1.022 0.671 1.00 0.00 C ATOM 20 CG TYR A 17 -10.652 1.544 -0.719 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.166 0.928 -1.864 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.849 2.685 -0.850 1.00 0.00 C ATOM 23 CE1 TYR A 17 -10.869 1.449 -3.125 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.565 3.212 -2.105 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.075 2.592 -3.247 1.00 0.00 C ATOM 26 OH TYR A 17 -9.825 3.126 -4.495 1.00 0.00 O ATOM 0 HA TYR A 17 -11.423 -1.114 0.340 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.020 1.216 0.889 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.385 1.582 1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.791 0.052 -1.773 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.447 3.160 0.033 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.255 0.966 -4.010 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.953 4.097 -2.196 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.469 4.034 -4.397 1.00 0.00 H new ATOM 36 N HIS A 18 -9.207 -1.064 -1.014 1.00 0.00 N ATOM 37 CA HIS A 18 -7.888 -1.445 -1.572 1.00 0.00 C ATOM 38 C HIS A 18 -6.846 -0.521 -0.968 1.00 0.00 C ATOM 39 O HIS A 18 -5.720 -0.886 -0.842 1.00 0.00 O ATOM 40 CB HIS A 18 -7.996 -1.297 -3.093 1.00 0.00 C ATOM 41 CG HIS A 18 -7.462 0.042 -3.531 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.174 0.891 -4.374 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.312 0.717 -3.201 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.452 2.023 -4.510 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.331 1.941 -3.824 1.00 0.00 N ATOM 0 H HIS A 18 -9.954 -0.919 -1.694 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.596 -2.469 -1.340 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.439 -2.095 -3.583 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.036 -1.399 -3.401 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.075 0.694 -4.809 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.525 0.348 -2.560 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.752 2.877 -5.099 1.00 0.00 H new ATOM 53 N LEU A 19 -7.251 0.659 -0.548 1.00 0.00 N ATOM 54 CA LEU A 19 -6.317 1.604 0.125 1.00 0.00 C ATOM 55 C LEU A 19 -5.470 0.808 1.104 1.00 0.00 C ATOM 56 O LEU A 19 -4.271 0.948 1.188 1.00 0.00 O ATOM 57 CB LEU A 19 -7.253 2.508 0.907 1.00 0.00 C ATOM 58 CG LEU A 19 -6.916 3.980 0.686 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.611 4.227 -0.792 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.124 4.815 1.098 1.00 0.00 C ATOM 0 H LEU A 19 -8.205 1.005 -0.648 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.658 2.145 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.283 2.319 0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.186 2.273 1.969 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.043 4.254 1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.371 5.280 -0.943 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.762 3.614 -1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.482 3.963 -1.392 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.904 5.872 0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.985 4.534 0.491 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.348 4.637 2.150 1.00 0.00 H new ATOM 72 N GLU A 20 -6.134 -0.064 1.811 1.00 0.00 N ATOM 73 CA GLU A 20 -5.464 -0.962 2.779 1.00 0.00 C ATOM 74 C GLU A 20 -4.435 -1.797 2.022 1.00 0.00 C ATOM 75 O GLU A 20 -3.288 -1.906 2.419 1.00 0.00 O ATOM 76 CB GLU A 20 -6.638 -1.787 3.345 1.00 0.00 C ATOM 77 CG GLU A 20 -6.623 -3.253 2.880 1.00 0.00 C ATOM 78 CD GLU A 20 -5.538 -4.040 3.628 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.538 -4.003 4.849 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.729 -4.670 2.967 1.00 0.00 O ATOM 0 H GLU A 20 -7.144 -0.191 1.752 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.911 -0.474 3.582 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.604 -1.757 4.434 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.578 -1.325 3.043 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.598 -3.707 3.057 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.440 -3.299 1.806 1.00 0.00 H new ATOM 87 N ASN A 21 -4.830 -2.330 0.898 1.00 0.00 N ATOM 88 CA ASN A 21 -3.860 -3.107 0.062 1.00 0.00 C ATOM 89 C ASN A 21 -2.845 -2.125 -0.554 1.00 0.00 C ATOM 90 O ASN A 21 -1.681 -2.433 -0.710 1.00 0.00 O ATOM 91 CB ASN A 21 -4.700 -3.779 -1.027 1.00 0.00 C ATOM 92 CG ASN A 21 -3.929 -4.967 -1.609 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.390 -4.883 -2.695 1.00 0.00 O ATOM 94 ND2 ASN A 21 -3.851 -6.078 -0.928 1.00 0.00 N ATOM 0 H ASN A 21 -5.775 -2.264 0.521 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.304 -3.849 0.634 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.650 -4.117 -0.612 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.933 -3.063 -1.815 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.338 -6.874 -1.308 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.303 -6.150 -0.016 1.00 0.00 H new ATOM 101 N GLU A 22 -3.302 -0.936 -0.875 1.00 0.00 N ATOM 102 CA GLU A 22 -2.425 0.125 -1.453 1.00 0.00 C ATOM 103 C GLU A 22 -1.326 0.453 -0.467 1.00 0.00 C ATOM 104 O GLU A 22 -0.167 0.500 -0.804 1.00 0.00 O ATOM 105 CB GLU A 22 -3.333 1.356 -1.600 1.00 0.00 C ATOM 106 CG GLU A 22 -3.341 1.867 -3.032 1.00 0.00 C ATOM 107 CD GLU A 22 -1.929 2.255 -3.493 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.144 1.364 -3.773 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.666 3.443 -3.575 1.00 0.00 O ATOM 0 H GLU A 22 -4.275 -0.653 -0.755 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.973 -0.182 -2.396 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.348 1.100 -1.297 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.990 2.146 -0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.743 1.099 -3.692 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.001 2.731 -3.109 1.00 0.00 H new ATOM 116 N VAL A 23 -1.702 0.693 0.757 1.00 0.00 N ATOM 117 CA VAL A 23 -0.694 1.031 1.798 1.00 0.00 C ATOM 118 C VAL A 23 0.418 -0.025 1.788 1.00 0.00 C ATOM 119 O VAL A 23 1.588 0.299 1.854 1.00 0.00 O ATOM 120 CB VAL A 23 -1.460 1.038 3.125 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.489 1.293 4.277 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.517 2.150 3.098 1.00 0.00 C ATOM 0 H VAL A 23 -2.668 0.669 1.082 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.215 1.996 1.629 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.946 0.073 3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.036 1.298 5.220 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.265 0.506 4.299 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.002 2.258 4.136 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.063 2.156 4.041 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.028 3.114 2.955 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.212 1.971 2.278 1.00 0.00 H new ATOM 132 N ALA A 24 0.058 -1.281 1.656 1.00 0.00 N ATOM 133 CA ALA A 24 1.098 -2.355 1.583 1.00 0.00 C ATOM 134 C ALA A 24 1.852 -2.215 0.253 1.00 0.00 C ATOM 135 O ALA A 24 3.062 -2.341 0.192 1.00 0.00 O ATOM 136 CB ALA A 24 0.327 -3.676 1.637 1.00 0.00 C ATOM 0 H ALA A 24 -0.907 -1.606 1.596 1.00 0.00 H new ATOM 0 HA ALA A 24 1.828 -2.299 2.390 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.028 -4.509 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.236 -3.731 2.568 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.361 -3.731 0.793 1.00 0.00 H new ATOM 142 N ARG A 25 1.131 -1.916 -0.805 1.00 0.00 N ATOM 143 CA ARG A 25 1.764 -1.717 -2.150 1.00 0.00 C ATOM 144 C ARG A 25 2.758 -0.560 -2.078 1.00 0.00 C ATOM 145 O ARG A 25 3.879 -0.643 -2.541 1.00 0.00 O ATOM 146 CB ARG A 25 0.607 -1.319 -3.078 1.00 0.00 C ATOM 147 CG ARG A 25 -0.281 -2.528 -3.370 1.00 0.00 C ATOM 148 CD ARG A 25 -1.613 -2.055 -3.961 1.00 0.00 C ATOM 149 NE ARG A 25 -1.898 -2.996 -5.081 1.00 0.00 N ATOM 150 CZ ARG A 25 -2.067 -2.537 -6.293 1.00 0.00 C ATOM 151 NH1 ARG A 25 -3.238 -2.086 -6.664 1.00 0.00 N ATOM 152 NH2 ARG A 25 -1.064 -2.527 -7.133 1.00 0.00 N ATOM 0 H ARG A 25 0.118 -1.800 -0.792 1.00 0.00 H new ATOM 0 HA ARG A 25 2.292 -2.607 -2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.016 -0.529 -2.615 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.002 -0.916 -4.011 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.220 -3.200 -4.067 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.458 -3.092 -2.454 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.406 -2.080 -3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.543 -1.027 -4.318 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.961 -3.998 -4.902 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.019 -2.093 -6.007 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.370 -1.728 -7.610 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.151 -2.877 -6.842 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.195 -2.169 -8.079 1.00 0.00 H new ATOM 166 N LEU A 26 2.321 0.525 -1.497 1.00 0.00 N ATOM 167 CA LEU A 26 3.170 1.742 -1.364 1.00 0.00 C ATOM 168 C LEU A 26 4.341 1.485 -0.409 1.00 0.00 C ATOM 169 O LEU A 26 5.411 2.035 -0.578 1.00 0.00 O ATOM 170 CB LEU A 26 2.209 2.800 -0.808 1.00 0.00 C ATOM 171 CG LEU A 26 1.052 2.997 -1.793 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.171 3.524 -1.043 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.464 3.991 -2.881 1.00 0.00 C ATOM 0 H LEU A 26 1.387 0.619 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 26 3.624 2.051 -2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.826 2.486 0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.736 3.742 -0.654 1.00 0.00 H new ATOM 0 HG LEU A 26 0.805 2.043 -2.259 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.995 3.664 -1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.465 2.807 -0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.073 4.477 -0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.639 4.129 -3.580 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.715 4.948 -2.423 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.332 3.606 -3.416 1.00 0.00 H new ATOM 185 N LYS A 27 4.153 0.641 0.579 1.00 0.00 N ATOM 186 CA LYS A 27 5.267 0.334 1.533 1.00 0.00 C ATOM 187 C LYS A 27 6.342 -0.526 0.847 1.00 0.00 C ATOM 188 O LYS A 27 7.466 -0.603 1.306 1.00 0.00 O ATOM 189 CB LYS A 27 4.615 -0.445 2.680 1.00 0.00 C ATOM 190 CG LYS A 27 4.287 0.515 3.827 1.00 0.00 C ATOM 191 CD LYS A 27 3.924 -0.287 5.080 1.00 0.00 C ATOM 192 CE LYS A 27 2.408 -0.246 5.297 1.00 0.00 C ATOM 193 NZ LYS A 27 2.165 0.963 6.139 1.00 0.00 N ATOM 0 H LYS A 27 3.277 0.152 0.766 1.00 0.00 H new ATOM 0 HA LYS A 27 5.761 1.240 1.884 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.706 -0.935 2.331 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.286 -1.230 3.029 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.142 1.160 4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.458 1.164 3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.258 -1.319 4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.437 0.125 5.949 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.876 -0.178 4.348 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.057 -1.150 5.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.156 1.018 6.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.730 0.899 7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.439 1.815 5.610 1.00 0.00 H new ATOM 207 N LYS A 28 6.006 -1.170 -0.248 1.00 0.00 N ATOM 208 CA LYS A 28 7.003 -2.019 -0.968 1.00 0.00 C ATOM 209 C LYS A 28 7.740 -1.190 -2.025 1.00 0.00 C ATOM 210 O LYS A 28 8.940 -1.300 -2.187 1.00 0.00 O ATOM 211 CB LYS A 28 6.182 -3.130 -1.629 1.00 0.00 C ATOM 212 CG LYS A 28 7.030 -4.400 -1.738 1.00 0.00 C ATOM 213 CD LYS A 28 6.693 -5.134 -3.039 1.00 0.00 C ATOM 214 CE LYS A 28 7.822 -4.926 -4.053 1.00 0.00 C ATOM 215 NZ LYS A 28 7.484 -5.816 -5.202 1.00 0.00 N ATOM 0 H LYS A 28 5.079 -1.142 -0.673 1.00 0.00 H new ATOM 0 HA LYS A 28 7.761 -2.422 -0.296 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.284 -3.329 -1.044 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.854 -2.814 -2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.089 -4.145 -1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.842 -5.049 -0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.557 -6.198 -2.844 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.752 -4.762 -3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.883 -3.884 -4.367 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.790 -5.187 -3.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.214 -5.727 -5.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.440 -6.803 -4.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.562 -5.540 -5.595 1.00 0.00 H new