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= -0.395 (180deg=-0.395) USER MOD Single : A 29 ASN : amide:sc= 0.906 K(o=0.91,f=-4.3!) USER MOD Single : A 34 GLN : amide:sc= 0.169 K(o=0.17,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 7.824 -1.644 -0.213 1.00 0.00 N ATOM 59 CA TYR A 27 7.829 -0.355 -0.981 1.00 0.00 C ATOM 60 C TYR A 27 8.798 0.631 -0.314 1.00 0.00 C ATOM 61 O TYR A 27 9.825 0.970 -0.876 1.00 0.00 O ATOM 62 CB TYR A 27 6.364 0.146 -1.000 1.00 0.00 C ATOM 63 CG TYR A 27 6.204 1.455 -1.795 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.519 2.679 -1.236 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.735 1.421 -3.097 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.367 3.844 -1.964 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.585 2.586 -3.820 1.00 0.00 C ATOM 68 CZ TYR A 27 5.900 3.802 -3.260 1.00 0.00 C ATOM 69 OH TYR A 27 5.743 4.954 -3.997 1.00 0.00 O ATOM 0 HA TYR A 27 8.178 -0.472 -2.007 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.725 -0.622 -1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.022 0.301 0.023 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.887 2.726 -0.222 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.484 0.474 -3.551 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.616 4.794 -1.514 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.217 2.543 -4.834 1.00 0.00 H new ATOM 0 HH TYR A 27 5.405 4.728 -4.889 1.00 0.00 H new ATOM 79 N LYS A 28 8.459 1.067 0.870 1.00 0.00 N ATOM 80 CA LYS A 28 9.337 2.034 1.620 1.00 0.00 C ATOM 81 C LYS A 28 10.787 1.513 1.545 1.00 0.00 C ATOM 82 O LYS A 28 11.717 2.187 1.129 1.00 0.00 O ATOM 83 CB LYS A 28 8.856 2.112 3.101 1.00 0.00 C ATOM 84 CG LYS A 28 9.676 3.190 3.868 1.00 0.00 C ATOM 85 CD LYS A 28 10.402 2.564 5.083 1.00 0.00 C ATOM 86 CE LYS A 28 11.372 3.611 5.661 1.00 0.00 C ATOM 87 NZ LYS A 28 12.391 3.881 4.602 1.00 0.00 N ATOM 0 H LYS A 28 7.606 0.797 1.360 1.00 0.00 H new ATOM 0 HA LYS A 28 9.285 3.033 1.187 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.795 2.357 3.135 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.975 1.141 3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.405 3.645 3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.013 3.987 4.205 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.680 2.257 5.840 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.946 1.669 4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.841 4.524 5.929 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.846 3.240 6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.072 4.587 4.948 1.00 0.00 H new ATOM 99 N ASN A 29 10.873 0.280 1.964 1.00 0.00 N ATOM 100 CA ASN A 29 12.141 -0.515 2.016 1.00 0.00 C ATOM 101 C ASN A 29 13.024 -0.486 0.785 1.00 0.00 C ATOM 102 O ASN A 29 14.153 -0.930 0.802 1.00 0.00 O ATOM 103 CB ASN A 29 11.809 -1.997 2.331 1.00 0.00 C ATOM 104 CG ASN A 29 10.829 -2.085 3.501 1.00 0.00 C ATOM 105 OD1 ASN A 29 9.713 -1.612 3.410 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.169 -2.663 4.613 1.00 0.00 N ATOM 0 H ASN A 29 10.062 -0.243 2.294 1.00 0.00 H new ATOM 0 HA ASN A 29 12.721 -0.023 2.797 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.379 -2.475 1.451 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.724 -2.538 2.573 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.505 -2.713 5.386 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.100 -3.067 4.714 1.00 0.00 H new ATOM 113 N LEU A 30 12.475 0.039 -0.254 1.00 0.00 N ATOM 114 CA LEU A 30 13.195 0.151 -1.541 1.00 0.00 C ATOM 115 C LEU A 30 13.661 1.604 -1.606 1.00 0.00 C ATOM 116 O LEU A 30 14.847 1.861 -1.625 1.00 0.00 O ATOM 117 CB LEU A 30 12.181 -0.264 -2.652 1.00 0.00 C ATOM 118 CG LEU A 30 12.376 0.520 -3.949 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.803 0.319 -4.535 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.336 0.029 -4.970 1.00 0.00 C ATOM 0 H LEU A 30 11.525 0.409 -0.270 1.00 0.00 H new ATOM 0 HA LEU A 30 14.069 -0.489 -1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.288 -1.329 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.165 -0.109 -2.288 1.00 0.00 H new ATOM 0 HG LEU A 30 12.251 1.582 -3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.902 0.892 -5.457 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.544 0.662 -3.813 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.964 -0.738 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.457 0.576 -5.905 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.479 -1.036 -5.152 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.333 0.198 -4.578 1.00 0.00 H new ATOM 132 N LEU A 31 12.742 2.534 -1.628 1.00 0.00 N ATOM 133 CA LEU A 31 13.138 3.984 -1.690 1.00 0.00 C ATOM 134 C LEU A 31 14.235 4.300 -0.671 1.00 0.00 C ATOM 135 O LEU A 31 15.101 5.126 -0.887 1.00 0.00 O ATOM 136 CB LEU A 31 11.905 4.872 -1.413 1.00 0.00 C ATOM 137 CG LEU A 31 10.836 4.689 -2.524 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.628 5.586 -2.190 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.395 5.125 -3.905 1.00 0.00 C ATOM 0 H LEU A 31 11.737 2.359 -1.606 1.00 0.00 H new ATOM 0 HA LEU A 31 13.526 4.189 -2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.477 4.616 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.208 5.918 -1.362 1.00 0.00 H new ATOM 0 HG LEU A 31 10.552 3.638 -2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.865 5.471 -2.960 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.215 5.295 -1.224 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.948 6.627 -2.149 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.628 4.988 -4.668 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.684 6.175 -3.866 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.266 4.518 -4.153 1.00 0.00 H new ATOM 151 N GLU A 32 14.168 3.613 0.435 1.00 0.00 N ATOM 152 CA GLU A 32 15.184 3.837 1.510 1.00 0.00 C ATOM 153 C GLU A 32 16.291 2.786 1.525 1.00 0.00 C ATOM 154 O GLU A 32 16.782 2.441 2.583 1.00 0.00 O ATOM 155 CB GLU A 32 14.428 3.848 2.833 1.00 0.00 C ATOM 156 CG GLU A 32 13.609 5.160 2.953 1.00 0.00 C ATOM 157 CD GLU A 32 12.520 5.054 4.022 1.00 0.00 C ATOM 158 OE1 GLU A 32 11.833 6.028 4.274 1.00 0.00 O ATOM 0 H GLU A 32 13.460 2.909 0.644 1.00 0.00 H new ATOM 0 HA GLU A 32 15.696 4.782 1.329 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.763 2.986 2.891 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.128 3.767 3.664 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.278 5.985 3.196 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.153 5.393 1.991 1.00 0.00 H new ATOM 165 N ARG A 33 16.665 2.301 0.369 1.00 0.00 N ATOM 166 CA ARG A 33 17.751 1.278 0.352 1.00 0.00 C ATOM 167 C ARG A 33 19.066 1.987 -0.040 1.00 0.00 C ATOM 168 O ARG A 33 20.040 1.807 0.663 1.00 0.00 O ATOM 169 CB ARG A 33 17.296 0.124 -0.636 1.00 0.00 C ATOM 170 CG ARG A 33 17.220 0.465 -2.135 1.00 0.00 C ATOM 171 CD ARG A 33 18.539 0.097 -2.814 1.00 0.00 C ATOM 172 NE ARG A 33 18.432 0.492 -4.258 1.00 0.00 N ATOM 173 CZ ARG A 33 18.334 -0.355 -5.251 1.00 0.00 C ATOM 174 NH1 ARG A 33 18.273 -1.635 -5.014 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.286 0.121 -6.465 1.00 0.00 N ATOM 0 H ARG A 33 16.279 2.560 -0.539 1.00 0.00 H new ATOM 0 HA ARG A 33 17.934 0.812 1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.983 -0.713 -0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.312 -0.223 -0.319 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.397 -0.077 -2.600 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.016 1.528 -2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 33 19.372 0.613 -2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.731 -0.972 -2.723 1.00 0.00 H new ATOM 0 HE ARG A 33 18.436 1.487 -4.480 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.302 -1.978 -4.054 1.00 0.00 H new ATOM 0 HH12 ARG A 33 18.197 -2.294 -5.789 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.325 1.128 -6.620 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.210 -0.514 -7.259 1.00 0.00 H new ATOM 189 N GLN A 34 19.090 2.757 -1.110 1.00 0.00 N ATOM 190 CA GLN A 34 20.329 3.497 -1.564 1.00 0.00 C ATOM 191 C GLN A 34 21.370 3.794 -0.460 1.00 0.00 C ATOM 192 O GLN A 34 22.534 3.483 -0.599 1.00 0.00 O ATOM 193 CB GLN A 34 19.918 4.862 -2.228 1.00 0.00 C ATOM 194 CG GLN A 34 19.712 4.729 -3.771 1.00 0.00 C ATOM 195 CD GLN A 34 18.378 4.071 -4.138 1.00 0.00 C ATOM 196 OE1 GLN A 34 18.020 3.037 -3.618 1.00 0.00 O ATOM 197 NE2 GLN A 34 17.612 4.623 -5.031 1.00 0.00 N ATOM 0 H GLN A 34 18.278 2.910 -1.708 1.00 0.00 H new ATOM 0 HA GLN A 34 20.813 2.819 -2.267 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.998 5.224 -1.770 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.688 5.607 -2.029 1.00 0.00 H new ATOM 0 HG2 GLN A 34 19.761 5.718 -4.226 1.00 0.00 H new ATOM 0 HG3 GLN A 34 20.529 4.143 -4.193 1.00 0.00 H new ATOM 0 HE21 GLN A 34 17.897 5.494 -5.479 1.00 0.00 H new ATOM 0 HE22 GLN A 34 16.726 4.186 -5.283 1.00 0.00 H new