USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 Single : A 7 GLN : amide:sc= 0.268 X(o=0.27,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 165:sc=-0.00419 (180deg=-0.134) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.596 4.798 -7.079 1.00 0.00 N ATOM 63 CA LEU A 6 -0.435 3.846 -6.689 1.00 0.00 C ATOM 64 C LEU A 6 -0.780 2.933 -7.866 1.00 0.00 C ATOM 65 O LEU A 6 -0.980 1.737 -7.671 1.00 0.00 O ATOM 66 CB LEU A 6 -1.668 4.607 -6.181 1.00 0.00 C ATOM 67 CG LEU A 6 -2.843 3.701 -5.771 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.460 2.733 -4.645 1.00 0.00 C ATOM 69 CD2 LEU A 6 -4.013 4.575 -5.304 1.00 0.00 C ATOM 0 HA LEU A 6 -0.068 3.214 -5.880 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.378 5.217 -5.325 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.005 5.291 -6.960 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.124 3.107 -6.641 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.320 2.114 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.640 2.096 -4.976 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.147 3.300 -3.768 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.849 3.939 -5.012 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.700 5.177 -4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.324 5.232 -6.117 1.00 0.00 H new ATOM 81 N GLN A 7 -0.840 3.489 -9.084 1.00 0.00 N ATOM 82 CA GLN A 7 -1.104 2.752 -10.313 1.00 0.00 C ATOM 83 C GLN A 7 -0.179 1.535 -10.432 1.00 0.00 C ATOM 84 O GLN A 7 -0.652 0.415 -10.618 1.00 0.00 O ATOM 85 CB GLN A 7 -0.954 3.719 -11.500 1.00 0.00 C ATOM 86 CG GLN A 7 -1.124 3.081 -12.885 1.00 0.00 C ATOM 87 CD GLN A 7 -2.510 2.479 -13.110 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.362 3.106 -13.736 1.00 0.00 O ATOM 89 NE2 GLN A 7 -2.712 1.251 -12.621 1.00 0.00 N ATOM 0 H GLN A 7 -0.702 4.488 -9.238 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.121 2.359 -10.306 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.688 4.518 -11.393 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.031 4.182 -11.449 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.935 3.835 -13.650 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.373 2.302 -13.013 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.968 0.777 -12.109 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.610 0.788 -12.760 1.00 0.00 H new ATOM 97 N TRP A 8 1.134 1.760 -10.297 1.00 0.00 N ATOM 98 CA TRP A 8 2.152 0.719 -10.343 1.00 0.00 C ATOM 99 C TRP A 8 1.933 -0.343 -9.259 1.00 0.00 C ATOM 100 O TRP A 8 2.123 -1.530 -9.511 1.00 0.00 O ATOM 101 CB TRP A 8 3.541 1.357 -10.209 1.00 0.00 C ATOM 102 CG TRP A 8 3.848 1.967 -8.873 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.571 3.236 -8.502 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.438 1.331 -7.698 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.947 3.436 -7.190 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.482 2.288 -6.643 1.00 0.00 C ATOM 107 CE3 TRP A 8 4.920 0.036 -7.409 1.00 0.00 C ATOM 108 CZ2 TRP A 8 4.985 1.980 -5.370 1.00 0.00 C ATOM 109 CZ3 TRP A 8 5.423 -0.286 -6.135 1.00 0.00 C ATOM 110 CH2 TRP A 8 5.460 0.684 -5.118 1.00 0.00 C ATOM 0 H TRP A 8 1.520 2.693 -10.150 1.00 0.00 H new ATOM 0 HA TRP A 8 2.078 0.210 -11.304 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.292 0.597 -10.423 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.642 2.128 -10.972 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.121 3.984 -9.139 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.843 4.318 -6.689 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.902 -0.721 -8.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.006 2.731 -4.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.783 -1.285 -5.937 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.853 0.432 -4.144 1.00 0.00 H new ATOM 121 N LEU A 9 1.553 0.089 -8.052 1.00 0.00 N ATOM 122 CA LEU A 9 1.390 -0.765 -6.885 1.00 0.00 C ATOM 123 C LEU A 9 0.165 -1.671 -7.045 1.00 0.00 C ATOM 124 O LEU A 9 0.205 -2.840 -6.671 1.00 0.00 O ATOM 125 CB LEU A 9 1.306 0.133 -5.644 1.00 0.00 C ATOM 126 CG LEU A 9 1.187 -0.617 -4.311 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.370 -1.559 -4.061 1.00 0.00 C ATOM 128 CD2 LEU A 9 1.110 0.413 -3.178 1.00 0.00 C ATOM 0 H LEU A 9 1.346 1.069 -7.861 1.00 0.00 H new ATOM 0 HA LEU A 9 2.244 -1.433 -6.773 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.193 0.765 -5.610 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.446 0.795 -5.750 1.00 0.00 H new ATOM 0 HG LEU A 9 0.288 -1.232 -4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.236 -2.065 -3.105 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.421 -2.299 -4.859 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.295 -0.983 -4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.025 -0.103 -2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.012 1.025 -3.181 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.238 1.051 -3.325 1.00 0.00 H new ATOM 140 N ALA A 10 -0.915 -1.140 -7.624 1.00 0.00 N ATOM 141 CA ALA A 10 -2.122 -1.891 -7.922 1.00 0.00 C ATOM 142 C ALA A 10 -1.877 -2.908 -9.044 1.00 0.00 C ATOM 143 O ALA A 10 -2.319 -4.052 -8.935 1.00 0.00 O ATOM 144 CB ALA A 10 -3.247 -0.912 -8.254 1.00 0.00 C ATOM 0 H ALA A 10 -0.969 -0.160 -7.901 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.421 -2.472 -7.049 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.158 -1.467 -8.479 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.423 -0.257 -7.401 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.964 -0.313 -9.119 1.00 0.00 H new ATOM 150 N GLU A 11 -1.148 -2.518 -10.100 1.00 0.00 N ATOM 151 CA GLU A 11 -0.704 -3.447 -11.136 1.00 0.00 C ATOM 152 C GLU A 11 0.128 -4.575 -10.522 1.00 0.00 C ATOM 153 O GLU A 11 -0.111 -5.743 -10.817 1.00 0.00 O ATOM 154 CB GLU A 11 0.113 -2.715 -12.209 1.00 0.00 C ATOM 155 CG GLU A 11 -0.777 -1.858 -13.111 1.00 0.00 C ATOM 156 CD GLU A 11 0.058 -1.025 -14.077 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.639 -0.024 -13.607 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.103 -1.404 -15.267 1.00 0.00 O ATOM 0 H GLU A 11 -0.854 -1.554 -10.255 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.588 -3.877 -11.607 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.861 -2.083 -11.729 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.652 -3.443 -12.815 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.456 -2.500 -13.673 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.394 -1.200 -12.499 1.00 0.00 H new ATOM 165 N LYS A 12 1.091 -4.218 -9.662 1.00 0.00 N ATOM 166 CA LYS A 12 1.951 -5.152 -8.950 1.00 0.00 C ATOM 167 C LYS A 12 1.113 -6.165 -8.166 1.00 0.00 C ATOM 168 O LYS A 12 1.352 -7.367 -8.283 1.00 0.00 O ATOM 169 CB LYS A 12 2.936 -4.359 -8.075 1.00 0.00 C ATOM 170 CG LYS A 12 3.933 -5.198 -7.264 1.00 0.00 C ATOM 171 CD LYS A 12 3.352 -5.703 -5.932 1.00 0.00 C ATOM 172 CE LYS A 12 4.445 -6.203 -4.982 1.00 0.00 C ATOM 173 NZ LYS A 12 5.257 -5.096 -4.448 1.00 0.00 N ATOM 0 H LYS A 12 1.293 -3.243 -9.441 1.00 0.00 H new ATOM 0 HA LYS A 12 2.542 -5.740 -9.653 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.498 -3.681 -8.717 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.363 -3.741 -7.384 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.251 -6.052 -7.862 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.822 -4.601 -7.063 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.794 -4.899 -5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.645 -6.509 -6.127 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.987 -6.748 -4.157 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.091 -6.905 -5.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.807 -5.431 -3.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.906 -4.754 -5.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.632 -4.320 -4.149 1.00 0.00 H new ATOM 187 N TYR A 13 0.128 -5.692 -7.390 1.00 0.00 N ATOM 188 CA TYR A 13 -0.762 -6.550 -6.615 1.00 0.00 C ATOM 189 C TYR A 13 -1.485 -7.562 -7.507 1.00 0.00 C ATOM 190 O TYR A 13 -1.471 -8.754 -7.207 1.00 0.00 O ATOM 191 CB TYR A 13 -1.792 -5.714 -5.841 1.00 0.00 C ATOM 192 CG TYR A 13 -1.283 -4.742 -4.790 1.00 0.00 C ATOM 193 CD1 TYR A 13 -0.060 -4.947 -4.119 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.130 -3.698 -4.376 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.282 -4.149 -3.015 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.778 -2.885 -3.286 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.585 -3.129 -2.586 1.00 0.00 C ATOM 198 OH TYR A 13 -0.269 -2.373 -1.496 1.00 0.00 O ATOM 0 H TYR A 13 -0.070 -4.697 -7.286 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.142 -7.098 -5.905 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.373 -5.145 -6.567 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.480 -6.403 -5.352 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.616 -5.720 -4.455 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.058 -3.520 -4.900 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.213 -4.319 -2.495 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.424 -2.073 -2.986 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.977 -1.713 -1.339 1.00 0.00 H new