USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 103 N VAL A 6 -2.109 1.066 1.812 1.00 0.00 N ATOM 104 CA VAL A 6 -2.868 2.115 2.480 1.00 0.00 C ATOM 105 C VAL A 6 -2.135 3.449 2.436 1.00 0.00 C ATOM 106 O VAL A 6 -1.039 3.581 2.979 1.00 0.00 O ATOM 107 CB VAL A 6 -3.154 1.748 3.948 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.117 2.745 4.572 1.00 0.00 C ATOM 109 CG2 VAL A 6 -3.702 0.334 4.047 1.00 0.00 C ATOM 0 HA VAL A 6 -3.811 2.210 1.942 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.216 1.790 4.502 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.306 2.468 5.609 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.681 3.743 4.537 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.056 2.740 4.018 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.898 0.092 5.092 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.629 0.262 3.478 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.973 -0.368 3.643 1.00 0.00 H new ATOM 119 N CYS A 7 -2.748 4.433 1.787 1.00 0.00 N ATOM 120 CA CYS A 7 -2.153 5.758 1.671 1.00 0.00 C ATOM 121 C CYS A 7 -2.944 6.786 2.470 1.00 0.00 C ATOM 122 O CYS A 7 -3.939 7.330 1.991 1.00 0.00 O ATOM 123 CB CYS A 7 -2.074 6.178 0.203 1.00 0.00 C ATOM 124 SG CYS A 7 -1.405 4.894 -0.904 1.00 0.00 S ATOM 0 H CYS A 7 -3.657 4.337 1.333 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.144 5.712 2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.072 6.453 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.452 7.070 0.124 1.00 0.00 H new ATOM 129 N TYR A 8 -2.489 7.051 3.690 1.00 0.00 N ATOM 130 CA TYR A 8 -3.145 8.019 4.560 1.00 0.00 C ATOM 131 C TYR A 8 -2.180 9.140 4.939 1.00 0.00 C ATOM 132 O TYR A 8 -0.961 8.961 4.907 1.00 0.00 O ATOM 133 CB TYR A 8 -3.674 7.334 5.823 1.00 0.00 C ATOM 134 CG TYR A 8 -4.912 6.496 5.587 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.961 6.979 4.814 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.033 5.226 6.137 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.096 6.219 4.597 1.00 0.00 C ATOM 138 CE2 TYR A 8 -6.164 4.461 5.924 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.192 4.962 5.154 1.00 0.00 C ATOM 140 OH TYR A 8 -8.321 4.205 4.941 1.00 0.00 O ATOM 0 H TYR A 8 -1.667 6.608 4.099 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.986 8.450 4.016 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.890 6.700 6.237 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.898 8.094 6.571 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.889 7.963 4.376 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.230 4.830 6.741 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.903 6.609 3.994 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.242 3.475 6.359 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.230 3.345 5.401 1.00 0.00 H new ATOM 150 N ARG A 9 -2.732 10.294 5.296 1.00 0.00 N ATOM 151 CA ARG A 9 -1.923 11.448 5.680 1.00 0.00 C ATOM 152 C ARG A 9 -1.173 12.015 4.474 1.00 0.00 C ATOM 153 O ARG A 9 -1.504 13.091 3.978 1.00 0.00 O ATOM 154 CB ARG A 9 -0.930 11.068 6.784 1.00 0.00 C ATOM 155 CG ARG A 9 -1.527 10.176 7.864 1.00 0.00 C ATOM 156 CD ARG A 9 -0.603 9.017 8.211 1.00 0.00 C ATOM 157 NE ARG A 9 -1.252 7.721 8.015 1.00 0.00 N ATOM 158 CZ ARG A 9 -0.588 6.577 7.844 1.00 0.00 C ATOM 159 NH1 ARG A 9 0.740 6.566 7.848 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.255 5.445 7.668 1.00 0.00 N ATOM 0 H ARG A 9 -3.738 10.457 5.328 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.596 12.216 6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.078 10.558 6.334 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.549 11.978 7.247 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.721 10.768 8.759 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.487 9.787 7.525 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.293 9.071 7.593 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.281 9.108 9.248 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.272 7.690 8.009 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.257 7.435 7.982 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.243 5.688 7.717 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.275 5.449 7.663 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.748 4.570 7.537 1.00 0.00 H new ATOM 174 N GLY A 10 -0.166 11.283 4.005 1.00 0.00 N ATOM 175 CA GLY A 10 0.609 11.732 2.859 1.00 0.00 C ATOM 176 C GLY A 10 1.668 10.728 2.446 1.00 0.00 C ATOM 177 O GLY A 10 2.748 11.105 1.991 1.00 0.00 O ATOM 0 H GLY A 10 0.128 10.388 4.397 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.062 11.914 2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.087 12.682 3.097 1.00 0.00 H new ATOM 181 N ILE A 11 1.355 9.446 2.605 1.00 0.00 N ATOM 182 CA ILE A 11 2.273 8.376 2.253 1.00 0.00 C ATOM 183 C ILE A 11 1.547 7.032 2.314 1.00 0.00 C ATOM 184 O ILE A 11 0.528 6.908 2.994 1.00 0.00 O ATOM 185 CB ILE A 11 3.500 8.370 3.190 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.587 7.432 2.655 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.094 7.994 4.611 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.389 5.981 3.034 1.00 0.00 C ATOM 0 H ILE A 11 0.463 9.124 2.979 1.00 0.00 H new ATOM 0 HA ILE A 11 2.630 8.544 1.237 1.00 0.00 H new ATOM 0 HB ILE A 11 3.914 9.378 3.219 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.619 7.512 1.568 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.556 7.765 3.028 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.974 7.996 5.254 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.369 8.717 4.986 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.647 7.000 4.611 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.199 5.382 2.618 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.388 5.885 4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.437 5.628 2.638 1.00 0.00 H new ATOM 200 N CYS A 12 2.056 6.031 1.604 1.00 0.00 N ATOM 201 CA CYS A 12 1.426 4.720 1.595 1.00 0.00 C ATOM 202 C CYS A 12 2.173 3.750 2.492 1.00 0.00 C ATOM 203 O CYS A 12 3.350 3.462 2.275 1.00 0.00 O ATOM 204 CB CYS A 12 1.345 4.177 0.167 1.00 0.00 C ATOM 205 SG CYS A 12 0.576 5.329 -1.018 1.00 0.00 S ATOM 0 H CYS A 12 2.897 6.103 1.032 1.00 0.00 H new ATOM 0 HA CYS A 12 0.414 4.828 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.351 3.935 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.778 3.246 0.174 1.00 0.00 H new ATOM 210 N TYR A 13 1.479 3.256 3.509 1.00 0.00 N ATOM 211 CA TYR A 13 2.074 2.328 4.454 1.00 0.00 C ATOM 212 C TYR A 13 1.237 1.052 4.580 1.00 0.00 C ATOM 213 O TYR A 13 0.389 0.771 3.733 1.00 0.00 O ATOM 214 CB TYR A 13 2.219 3.009 5.819 1.00 0.00 C ATOM 215 CG TYR A 13 3.639 3.397 6.149 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.488 2.513 6.802 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.131 4.649 5.806 1.00 0.00 C ATOM 218 CE1 TYR A 13 5.788 2.865 7.105 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.432 5.009 6.103 1.00 0.00 C ATOM 220 CZ TYR A 13 6.257 4.114 6.753 1.00 0.00 C ATOM 221 OH TYR A 13 7.553 4.469 7.050 1.00 0.00 O ATOM 0 H TYR A 13 0.503 3.484 3.698 1.00 0.00 H new ATOM 0 HA TYR A 13 3.059 2.042 4.086 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.593 3.901 5.840 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.845 2.338 6.593 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.125 1.534 7.077 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.487 5.353 5.299 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.435 2.166 7.615 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.801 5.986 5.828 1.00 0.00 H new ATOM 0 HH TYR A 13 7.723 5.381 6.733 1.00 0.00 H new