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 HZ2 : 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= -0.192 (180deg=-0.192) USER MOD Single : A 29 ASN : amide:sc= -0.886 K(o=-0.89,f=-5.8!) USER MOD Single : A 34 GLN : amide:sc= -0.509 K(o=-0.51,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.245 -1.682 -1.009 1.00 0.00 N ATOM 59 CA TYR A 27 8.438 -0.367 -1.700 1.00 0.00 C ATOM 60 C TYR A 27 9.345 0.464 -0.776 1.00 0.00 C ATOM 61 O TYR A 27 10.422 0.907 -1.134 1.00 0.00 O ATOM 62 CB TYR A 27 7.036 0.243 -1.883 1.00 0.00 C ATOM 63 CG TYR A 27 6.993 1.282 -3.011 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.723 0.879 -4.305 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.213 2.623 -2.763 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.672 1.800 -5.332 1.00 0.00 C ATOM 67 CE2 TYR A 27 7.159 3.538 -3.792 1.00 0.00 C ATOM 68 CZ TYR A 27 6.890 3.135 -5.077 1.00 0.00 C ATOM 69 OH TYR A 27 6.843 4.065 -6.092 1.00 0.00 O ATOM 0 HA TYR A 27 8.907 -0.428 -2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.322 -0.552 -2.098 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.721 0.710 -0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.550 -0.166 -4.515 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.428 2.956 -1.758 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.460 1.472 -6.339 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.330 4.584 -3.586 1.00 0.00 H new ATOM 0 HH TYR A 27 7.020 4.957 -5.727 1.00 0.00 H new ATOM 79 N LYS A 28 8.850 0.644 0.419 1.00 0.00 N ATOM 80 CA LYS A 28 9.574 1.419 1.475 1.00 0.00 C ATOM 81 C LYS A 28 11.042 0.941 1.537 1.00 0.00 C ATOM 82 O LYS A 28 12.015 1.666 1.418 1.00 0.00 O ATOM 83 CB LYS A 28 8.860 1.165 2.830 1.00 0.00 C ATOM 84 CG LYS A 28 9.403 2.130 3.895 1.00 0.00 C ATOM 85 CD LYS A 28 8.731 3.499 3.711 1.00 0.00 C ATOM 86 CE LYS A 28 9.587 4.544 4.393 1.00 0.00 C ATOM 87 NZ LYS A 28 10.850 4.639 3.599 1.00 0.00 N ATOM 0 H LYS A 28 7.947 0.276 0.718 1.00 0.00 H new ATOM 0 HA LYS A 28 9.567 2.486 1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.785 1.303 2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.017 0.134 3.147 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.202 1.742 4.894 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.485 2.225 3.802 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.623 3.729 2.651 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.729 3.491 4.139 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.075 5.506 4.424 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.797 4.261 5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.478 5.348 4.028 1.00 0.00 H new ATOM 99 N ASN A 29 11.096 -0.348 1.718 1.00 0.00 N ATOM 100 CA ASN A 29 12.364 -1.125 1.831 1.00 0.00 C ATOM 101 C ASN A 29 13.284 -1.003 0.647 1.00 0.00 C ATOM 102 O ASN A 29 14.388 -1.488 0.692 1.00 0.00 O ATOM 103 CB ASN A 29 12.025 -2.617 2.044 1.00 0.00 C ATOM 104 CG ASN A 29 11.408 -3.138 0.742 1.00 0.00 C ATOM 105 OD1 ASN A 29 10.635 -2.444 0.118 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.685 -4.318 0.278 1.00 0.00 N ATOM 0 H ASN A 29 10.261 -0.928 1.797 1.00 0.00 H new ATOM 0 HA ASN A 29 12.900 -0.699 2.679 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.922 -3.182 2.296 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.329 -2.738 2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.256 -4.638 -0.590 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.332 -4.925 0.781 1.00 0.00 H new ATOM 113 N LEU A 30 12.784 -0.391 -0.370 1.00 0.00 N ATOM 114 CA LEU A 30 13.554 -0.171 -1.615 1.00 0.00 C ATOM 115 C LEU A 30 13.993 1.301 -1.553 1.00 0.00 C ATOM 116 O LEU A 30 15.162 1.629 -1.533 1.00 0.00 O ATOM 117 CB LEU A 30 12.601 -0.522 -2.807 1.00 0.00 C ATOM 118 CG LEU A 30 12.826 0.388 -4.022 1.00 0.00 C ATOM 119 CD1 LEU A 30 14.257 0.236 -4.591 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.821 0.023 -5.119 1.00 0.00 C ATOM 0 H LEU A 30 11.835 -0.017 -0.395 1.00 0.00 H new ATOM 0 HA LEU A 30 14.444 -0.788 -1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.757 -1.560 -3.100 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.565 -0.436 -2.478 1.00 0.00 H new ATOM 0 HG LEU A 30 12.690 1.420 -3.698 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.379 0.896 -5.450 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.984 0.502 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 30 14.418 -0.797 -4.901 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.977 0.667 -5.984 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.963 -1.018 -5.411 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.807 0.159 -4.743 1.00 0.00 H new ATOM 132 N LEU A 31 13.013 2.165 -1.516 1.00 0.00 N ATOM 133 CA LEU A 31 13.297 3.637 -1.454 1.00 0.00 C ATOM 134 C LEU A 31 14.284 4.001 -0.348 1.00 0.00 C ATOM 135 O LEU A 31 15.089 4.903 -0.465 1.00 0.00 O ATOM 136 CB LEU A 31 11.987 4.406 -1.216 1.00 0.00 C ATOM 137 CG LEU A 31 11.093 4.400 -2.479 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.790 5.148 -2.141 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.788 5.147 -3.649 1.00 0.00 C ATOM 0 H LEU A 31 12.023 1.918 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 31 13.746 3.913 -2.408 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.446 3.957 -0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.213 5.434 -0.933 1.00 0.00 H new ATOM 0 HG LEU A 31 10.903 3.369 -2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.139 5.159 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.284 4.643 -1.318 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.023 6.172 -1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.142 5.130 -4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.979 6.180 -3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.732 4.656 -3.885 1.00 0.00 H new ATOM 151 N GLU A 32 14.180 3.260 0.717 1.00 0.00 N ATOM 152 CA GLU A 32 15.067 3.490 1.894 1.00 0.00 C ATOM 153 C GLU A 32 16.243 2.508 1.974 1.00 0.00 C ATOM 154 O GLU A 32 16.843 2.402 3.024 1.00 0.00 O ATOM 155 CB GLU A 32 14.148 3.403 3.140 1.00 0.00 C ATOM 156 CG GLU A 32 13.179 4.615 3.108 1.00 0.00 C ATOM 157 CD GLU A 32 12.043 4.469 4.122 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.274 4.230 5.292 1.00 0.00 O ATOM 0 H GLU A 32 13.512 2.497 0.826 1.00 0.00 H new ATOM 0 HA GLU A 32 15.549 4.465 1.818 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.588 2.468 3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.743 3.415 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.735 5.529 3.316 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.760 4.718 2.107 1.00 0.00 H new ATOM 165 N ARG A 33 16.551 1.845 0.881 1.00 0.00 N ATOM 166 CA ARG A 33 17.693 0.859 0.879 1.00 0.00 C ATOM 167 C ARG A 33 18.966 1.435 0.269 1.00 0.00 C ATOM 168 O ARG A 33 20.048 0.987 0.580 1.00 0.00 O ATOM 169 CB ARG A 33 17.268 -0.424 0.086 1.00 0.00 C ATOM 170 CG ARG A 33 17.287 -0.265 -1.474 1.00 0.00 C ATOM 171 CD ARG A 33 18.599 -0.832 -2.063 1.00 0.00 C ATOM 172 NE ARG A 33 18.458 -2.331 -2.103 1.00 0.00 N ATOM 173 CZ ARG A 33 18.699 -3.064 -3.168 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.110 -2.507 -4.277 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.528 -4.356 -3.082 1.00 0.00 N ATOM 0 H ARG A 33 16.064 1.941 -0.010 1.00 0.00 H new ATOM 0 HA ARG A 33 17.915 0.615 1.918 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.933 -1.243 0.362 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.263 -0.711 0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.433 -0.784 -1.908 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.188 0.788 -1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.775 -0.435 -3.063 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.453 -0.542 -1.450 1.00 0.00 H new ATOM 0 HE ARG A 33 18.157 -2.807 -1.252 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.246 -1.497 -4.321 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.295 -3.082 -5.099 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.215 -4.772 -2.205 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.707 -4.949 -3.892 1.00 0.00 H new ATOM 189 N GLN A 34 18.810 2.409 -0.589 1.00 0.00 N ATOM 190 CA GLN A 34 20.011 3.040 -1.239 1.00 0.00 C ATOM 191 C GLN A 34 20.431 4.254 -0.412 1.00 0.00 C ATOM 192 O GLN A 34 21.581 4.640 -0.386 1.00 0.00 O ATOM 193 CB GLN A 34 19.654 3.482 -2.678 1.00 0.00 C ATOM 194 CG GLN A 34 19.245 2.226 -3.474 1.00 0.00 C ATOM 195 CD GLN A 34 18.914 2.533 -4.933 1.00 0.00 C ATOM 196 OE1 GLN A 34 18.689 1.631 -5.710 1.00 0.00 O ATOM 197 NE2 GLN A 34 18.866 3.756 -5.368 1.00 0.00 N ATOM 0 H GLN A 34 17.910 2.798 -0.871 1.00 0.00 H new ATOM 0 HA GLN A 34 20.830 2.322 -1.286 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.839 4.206 -2.663 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.507 3.971 -3.149 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.055 1.497 -3.435 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.379 1.766 -2.999 1.00 0.00 H new ATOM 0 HE21 GLN A 34 19.052 4.531 -4.732 1.00 0.00 H new ATOM 0 HE22 GLN A 34 18.642 3.941 -6.346 1.00 0.00 H new