USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0.0689 X(o=0.069,f=-0.39) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.204 -1.881 -0.565 1.00 0.00 N ATOM 59 CA TYR A 27 8.379 -0.529 -1.200 1.00 0.00 C ATOM 60 C TYR A 27 9.118 0.508 -0.324 1.00 0.00 C ATOM 61 O TYR A 27 10.146 1.035 -0.693 1.00 0.00 O ATOM 62 CB TYR A 27 6.976 0.020 -1.581 1.00 0.00 C ATOM 63 CG TYR A 27 6.565 -0.458 -2.985 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.319 -1.784 -3.278 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.441 0.474 -3.997 1.00 0.00 C ATOM 66 CE1 TYR A 27 5.958 -2.165 -4.552 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.080 0.093 -5.269 1.00 0.00 C ATOM 68 CZ TYR A 27 5.836 -1.233 -5.555 1.00 0.00 C ATOM 69 OH TYR A 27 5.477 -1.635 -6.824 1.00 0.00 O ATOM 0 HA TYR A 27 9.014 -0.676 -2.073 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.240 -0.312 -0.849 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.987 1.110 -1.551 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.410 -2.530 -2.502 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.630 1.516 -3.787 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.769 -3.207 -4.765 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.987 0.836 -6.047 1.00 0.00 H new ATOM 0 HH TYR A 27 5.434 -0.854 -7.415 1.00 0.00 H new ATOM 79 N LYS A 28 8.559 0.766 0.822 1.00 0.00 N ATOM 80 CA LYS A 28 9.138 1.748 1.799 1.00 0.00 C ATOM 81 C LYS A 28 10.659 1.459 1.988 1.00 0.00 C ATOM 82 O LYS A 28 11.541 2.284 1.819 1.00 0.00 O ATOM 83 CB LYS A 28 8.304 1.569 3.110 1.00 0.00 C ATOM 84 CG LYS A 28 8.246 2.838 3.997 1.00 0.00 C ATOM 85 CD LYS A 28 9.637 3.240 4.480 1.00 0.00 C ATOM 86 CE LYS A 28 10.048 4.554 3.817 1.00 0.00 C ATOM 87 NZ LYS A 28 11.514 4.660 4.038 1.00 0.00 N ATOM 0 H LYS A 28 7.695 0.326 1.139 1.00 0.00 H new ATOM 0 HA LYS A 28 9.077 2.783 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.288 1.276 2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.730 0.751 3.691 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.803 3.659 3.433 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.599 2.655 4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.639 3.352 5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.357 2.458 4.239 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.809 4.550 2.753 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.521 5.400 4.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.867 5.539 3.609 1.00 0.00 H new ATOM 99 N ASN A 29 10.909 0.223 2.320 1.00 0.00 N ATOM 100 CA ASN A 29 12.291 -0.286 2.566 1.00 0.00 C ATOM 101 C ASN A 29 13.125 -0.397 1.289 1.00 0.00 C ATOM 102 O ASN A 29 14.272 -0.795 1.312 1.00 0.00 O ATOM 103 CB ASN A 29 12.134 -1.659 3.284 1.00 0.00 C ATOM 104 CG ASN A 29 13.413 -2.195 3.952 1.00 0.00 C ATOM 105 OD1 ASN A 29 13.347 -3.143 4.705 1.00 0.00 O ATOM 106 ND2 ASN A 29 14.586 -1.674 3.745 1.00 0.00 N ATOM 0 H ASN A 29 10.183 -0.484 2.436 1.00 0.00 H new ATOM 0 HA ASN A 29 12.844 0.420 3.186 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.357 -1.568 4.043 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.786 -2.394 2.558 1.00 0.00 H new ATOM 0 HD21 ASN A 29 15.406 -2.064 4.209 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.686 -0.875 3.119 1.00 0.00 H new ATOM 113 N LEU A 30 12.522 -0.035 0.204 1.00 0.00 N ATOM 114 CA LEU A 30 13.204 -0.076 -1.117 1.00 0.00 C ATOM 115 C LEU A 30 13.581 1.398 -1.328 1.00 0.00 C ATOM 116 O LEU A 30 14.728 1.719 -1.579 1.00 0.00 O ATOM 117 CB LEU A 30 12.182 -0.663 -2.140 1.00 0.00 C ATOM 118 CG LEU A 30 12.304 -0.004 -3.521 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.692 -0.255 -4.140 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.260 -0.601 -4.462 1.00 0.00 C ATOM 0 H LEU A 30 11.558 0.298 0.171 1.00 0.00 H new ATOM 0 HA LEU A 30 14.092 -0.701 -1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.342 -1.737 -2.236 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.170 -0.524 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 30 12.154 1.068 -3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.747 0.224 -5.117 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.461 0.160 -3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.852 -1.327 -4.252 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.345 -0.134 -5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.426 -1.674 -4.555 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.263 -0.421 -4.060 1.00 0.00 H new ATOM 132 N LEU A 31 12.596 2.256 -1.218 1.00 0.00 N ATOM 133 CA LEU A 31 12.815 3.731 -1.386 1.00 0.00 C ATOM 134 C LEU A 31 14.017 4.123 -0.495 1.00 0.00 C ATOM 135 O LEU A 31 14.873 4.913 -0.845 1.00 0.00 O ATOM 136 CB LEU A 31 11.549 4.494 -0.932 1.00 0.00 C ATOM 137 CG LEU A 31 10.279 4.150 -1.757 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.104 4.965 -1.163 1.00 0.00 C ATOM 139 CD2 LEU A 31 10.446 4.543 -3.238 1.00 0.00 C ATOM 0 H LEU A 31 11.631 1.993 -1.015 1.00 0.00 H new ATOM 0 HA LEU A 31 13.014 3.982 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.360 4.272 0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.737 5.565 -1.002 1.00 0.00 H new ATOM 0 HG LEU A 31 10.100 3.076 -1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.192 4.748 -1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.964 4.692 -0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.327 6.030 -1.234 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.539 4.288 -3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.626 5.616 -3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.292 4.003 -3.665 1.00 0.00 H new ATOM 151 N GLU A 32 14.029 3.525 0.667 1.00 0.00 N ATOM 152 CA GLU A 32 15.117 3.785 1.655 1.00 0.00 C ATOM 153 C GLU A 32 16.288 2.787 1.524 1.00 0.00 C ATOM 154 O GLU A 32 16.957 2.526 2.502 1.00 0.00 O ATOM 155 CB GLU A 32 14.520 3.701 3.104 1.00 0.00 C ATOM 156 CG GLU A 32 13.800 5.013 3.512 1.00 0.00 C ATOM 157 CD GLU A 32 12.347 4.967 3.075 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.046 5.206 1.923 1.00 0.00 O ATOM 0 H GLU A 32 13.322 2.859 0.977 1.00 0.00 H new ATOM 0 HA GLU A 32 15.516 4.779 1.454 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.817 2.869 3.159 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.320 3.490 3.814 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.859 5.149 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.299 5.868 3.055 1.00 0.00 H new ATOM 165 N ARG A 33 16.532 2.254 0.350 1.00 0.00 N ATOM 166 CA ARG A 33 17.678 1.282 0.215 1.00 0.00 C ATOM 167 C ARG A 33 18.889 2.008 -0.392 1.00 0.00 C ATOM 168 O ARG A 33 20.025 1.661 -0.146 1.00 0.00 O ATOM 169 CB ARG A 33 17.210 0.066 -0.676 1.00 0.00 C ATOM 170 CG ARG A 33 17.392 0.178 -2.230 1.00 0.00 C ATOM 171 CD ARG A 33 18.869 -0.163 -2.642 1.00 0.00 C ATOM 172 NE ARG A 33 18.880 -0.372 -4.134 1.00 0.00 N ATOM 173 CZ ARG A 33 19.385 -1.432 -4.729 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.969 -2.377 -4.044 1.00 0.00 N ATOM 175 NH2 ARG A 33 19.296 -1.516 -6.023 1.00 0.00 N ATOM 0 H ARG A 33 16.006 2.440 -0.504 1.00 0.00 H new ATOM 0 HA ARG A 33 17.978 0.894 1.189 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.748 -0.821 -0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.153 -0.107 -0.475 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.703 -0.502 -2.732 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.141 1.186 -2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 33 19.543 0.647 -2.362 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.215 -1.058 -2.126 1.00 0.00 H new ATOM 0 HE ARG A 33 18.470 0.355 -4.721 1.00 0.00 H new ATOM 0 HH11 ARG A 33 20.040 -2.302 -3.029 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.354 -3.191 -4.523 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.843 -0.771 -6.552 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.679 -2.327 -6.509 1.00 0.00 H new ATOM 189 N GLN A 34 18.605 3.006 -1.185 1.00 0.00 N ATOM 190 CA GLN A 34 19.663 3.835 -1.868 1.00 0.00 C ATOM 191 C GLN A 34 20.916 4.174 -0.996 1.00 0.00 C ATOM 192 O GLN A 34 22.001 4.365 -1.516 1.00 0.00 O ATOM 193 CB GLN A 34 18.951 5.130 -2.371 1.00 0.00 C ATOM 194 CG GLN A 34 19.911 6.011 -3.207 1.00 0.00 C ATOM 195 CD GLN A 34 19.146 7.208 -3.783 1.00 0.00 C ATOM 196 OE1 GLN A 34 18.392 7.848 -3.087 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.297 7.562 -5.026 1.00 0.00 N ATOM 0 H GLN A 34 17.651 3.297 -1.400 1.00 0.00 H new ATOM 0 HA GLN A 34 20.085 3.247 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.084 4.860 -2.974 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.582 5.699 -1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.735 6.360 -2.584 1.00 0.00 H new ATOM 0 HG3 GLN A 34 20.348 5.424 -4.015 1.00 0.00 H new ATOM 0 HE21 GLN A 34 19.927 7.038 -5.633 1.00 0.00 H new ATOM 0 HE22 GLN A 34 18.785 8.364 -5.394 1.00 0.00 H new