USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 92 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 1 ALA N :NH3+ -124:sc= 0.106 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 33:sc= -1.13 USER MOD Single : A 9 THR OG1 : rot 25:sc= 0.498 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.609 -1.526 -0.106 1.00 0.00 N ATOM 2 CA ALA A 1 2.936 -0.355 -0.654 1.00 0.00 C ATOM 3 C ALA A 1 3.889 0.831 -0.748 1.00 0.00 C ATOM 4 O ALA A 1 5.081 0.709 -0.461 1.00 0.00 O ATOM 5 CB ALA A 1 1.726 0.004 0.195 1.00 0.00 C ATOM 0 H1 ALA A 1 3.516 -2.322 -0.769 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.616 -1.312 0.039 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.175 -1.781 0.804 1.00 0.00 H new ATOM 0 HA ALA A 1 2.599 -0.598 -1.662 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.233 0.880 -0.226 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.029 -0.834 0.207 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.048 0.223 1.213 1.00 0.00 H new ATOM 11 N CYS A 2 3.358 1.980 -1.153 1.00 0.00 N ATOM 12 CA CYS A 2 4.161 3.189 -1.287 1.00 0.00 C ATOM 13 C CYS A 2 5.296 2.981 -2.286 1.00 0.00 C ATOM 14 O CYS A 2 5.519 1.870 -2.767 1.00 0.00 O ATOM 15 CB CYS A 2 4.733 3.600 0.072 1.00 0.00 C ATOM 16 SG CYS A 2 3.468 3.967 1.330 1.00 0.00 S ATOM 0 H CYS A 2 2.374 2.099 -1.394 1.00 0.00 H new ATOM 0 HA CYS A 2 3.515 3.984 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.376 2.800 0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.363 4.479 -0.062 1.00 0.00 H new ATOM 21 N PHE A 3 6.010 4.059 -2.595 1.00 0.00 N ATOM 22 CA PHE A 3 7.121 3.995 -3.537 1.00 0.00 C ATOM 23 C PHE A 3 8.181 5.040 -3.200 1.00 0.00 C ATOM 24 O PHE A 3 7.860 6.164 -2.813 1.00 0.00 O ATOM 25 CB PHE A 3 6.618 4.207 -4.967 1.00 0.00 C ATOM 26 CG PHE A 3 5.221 4.756 -5.036 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.126 3.907 -4.992 1.00 0.00 C ATOM 28 CD2 PHE A 3 5.003 6.120 -5.145 1.00 0.00 C ATOM 29 CE1 PHE A 3 2.840 4.409 -5.054 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.719 6.627 -5.207 1.00 0.00 C ATOM 31 CZ PHE A 3 2.636 5.770 -5.163 1.00 0.00 C ATOM 0 H PHE A 3 5.839 4.987 -2.207 1.00 0.00 H new ATOM 0 HA PHE A 3 7.573 3.006 -3.460 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.294 4.888 -5.484 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.653 3.257 -5.501 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.280 2.841 -4.908 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.846 6.794 -5.182 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.995 3.737 -5.017 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.562 7.692 -5.290 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.632 6.164 -5.214 1.00 0.00 H new ATOM 41 N LEU A 4 9.445 4.659 -3.347 1.00 0.00 N ATOM 42 CA LEU A 4 10.554 5.562 -3.058 1.00 0.00 C ATOM 43 C LEU A 4 10.650 6.663 -4.109 1.00 0.00 C ATOM 44 O LEU A 4 10.671 6.390 -5.310 1.00 0.00 O ATOM 45 CB LEU A 4 11.869 4.782 -2.998 1.00 0.00 C ATOM 46 CG LEU A 4 13.138 5.584 -3.290 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.355 6.646 -2.224 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.344 4.660 -3.378 1.00 0.00 C ATOM 0 H LEU A 4 9.728 3.732 -3.664 1.00 0.00 H new ATOM 0 HA LEU A 4 10.369 6.027 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.962 4.341 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.812 3.958 -3.709 1.00 0.00 H new ATOM 0 HG LEU A 4 13.017 6.083 -4.251 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.262 7.207 -2.448 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.503 7.326 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.455 6.168 -1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.238 5.248 -3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.468 4.133 -2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.191 3.937 -4.179 1.00 0.00 H new ATOM 60 N THR A 5 10.708 7.909 -3.650 1.00 0.00 N ATOM 61 CA THR A 5 10.802 9.051 -4.550 1.00 0.00 C ATOM 62 C THR A 5 12.081 9.843 -4.302 1.00 0.00 C ATOM 63 O THR A 5 12.577 9.902 -3.177 1.00 0.00 O ATOM 64 CB THR A 5 9.592 9.991 -4.393 1.00 0.00 C ATOM 65 OG1 THR A 5 9.194 10.052 -3.019 1.00 0.00 O ATOM 66 CG2 THR A 5 8.424 9.516 -5.245 1.00 0.00 C ATOM 0 H THR A 5 10.691 8.153 -2.660 1.00 0.00 H new ATOM 0 HA THR A 5 10.815 8.653 -5.565 1.00 0.00 H new ATOM 0 HB THR A 5 9.886 10.985 -4.730 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.983 9.955 -2.445 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.581 10.195 -5.118 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.722 9.499 -6.293 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.132 8.513 -4.935 1.00 0.00 H new ATOM 74 N ARG A 6 12.611 10.450 -5.359 1.00 0.00 N ATOM 75 CA ARG A 6 13.833 11.238 -5.256 1.00 0.00 C ATOM 76 C ARG A 6 13.577 12.543 -4.508 1.00 0.00 C ATOM 77 O ARG A 6 14.508 13.285 -4.195 1.00 0.00 O ATOM 78 CB ARG A 6 14.392 11.536 -6.648 1.00 0.00 C ATOM 79 CG ARG A 6 14.845 10.295 -7.401 1.00 0.00 C ATOM 80 CD ARG A 6 13.682 9.614 -8.104 1.00 0.00 C ATOM 81 NE ARG A 6 13.202 8.450 -7.365 1.00 0.00 N ATOM 82 CZ ARG A 6 13.778 7.254 -7.423 1.00 0.00 C ATOM 83 NH1 ARG A 6 14.850 7.067 -8.180 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.283 6.243 -6.721 1.00 0.00 N ATOM 0 H ARG A 6 12.213 10.411 -6.297 1.00 0.00 H new ATOM 0 HA ARG A 6 14.565 10.656 -4.696 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.629 12.048 -7.235 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.235 12.221 -6.553 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.604 10.570 -8.134 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.311 9.596 -6.706 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.866 10.326 -8.228 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.992 9.307 -9.103 1.00 0.00 H new ATOM 0 HE ARG A 6 12.380 8.561 -6.772 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.235 7.842 -8.720 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.290 6.148 -8.223 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.459 6.383 -6.136 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.726 5.325 -6.766 1.00 0.00 H new ATOM 98 N LEU A 7 12.308 12.818 -4.226 1.00 0.00 N ATOM 99 CA LEU A 7 11.928 14.034 -3.516 1.00 0.00 C ATOM 100 C LEU A 7 12.307 13.945 -2.041 1.00 0.00 C ATOM 101 O LEU A 7 12.528 14.961 -1.384 1.00 0.00 O ATOM 102 CB LEU A 7 10.424 14.280 -3.654 1.00 0.00 C ATOM 103 CG LEU A 7 9.972 15.738 -3.560 1.00 0.00 C ATOM 104 CD1 LEU A 7 8.683 15.948 -4.340 1.00 0.00 C ATOM 105 CD2 LEU A 7 9.789 16.147 -2.106 1.00 0.00 C ATOM 0 H LEU A 7 11.525 12.215 -4.478 1.00 0.00 H new ATOM 0 HA LEU A 7 12.469 14.869 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.097 13.880 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.910 13.710 -2.880 1.00 0.00 H new ATOM 0 HG LEU A 7 10.746 16.367 -3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.376 16.991 -4.262 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.846 15.695 -5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.901 15.308 -3.930 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.467 17.187 -2.058 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.034 15.512 -1.642 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.734 16.035 -1.575 1.00 0.00 H new ATOM 117 N GLY A 8 12.383 12.720 -1.528 1.00 0.00 N ATOM 118 CA GLY A 8 12.737 12.520 -0.135 1.00 0.00 C ATOM 119 C GLY A 8 12.807 11.054 0.240 1.00 0.00 C ATOM 120 O GLY A 8 13.886 10.525 0.512 1.00 0.00 O ATOM 0 H GLY A 8 12.206 11.863 -2.052 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.701 12.989 0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.004 13.019 0.498 1.00 0.00 H new ATOM 124 N THR A 9 11.654 10.393 0.258 1.00 0.00 N ATOM 125 CA THR A 9 11.588 8.979 0.606 1.00 0.00 C ATOM 126 C THR A 9 10.285 8.354 0.121 1.00 0.00 C ATOM 127 O THR A 9 9.574 8.935 -0.699 1.00 0.00 O ATOM 128 CB THR A 9 11.710 8.769 2.127 1.00 0.00 C ATOM 129 OG1 THR A 9 11.960 7.388 2.412 1.00 0.00 O ATOM 130 CG2 THR A 9 10.443 9.218 2.839 1.00 0.00 C ATOM 0 H THR A 9 10.752 10.815 0.035 1.00 0.00 H new ATOM 0 HA THR A 9 12.428 8.492 0.111 1.00 0.00 H new ATOM 0 HB THR A 9 12.543 9.371 2.489 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.382 6.965 1.635 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.553 9.060 3.912 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.272 10.277 2.644 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.595 8.640 2.472 1.00 0.00 H new ATOM 138 N TYR A 10 9.978 7.167 0.632 1.00 0.00 N ATOM 139 CA TYR A 10 8.761 6.461 0.250 1.00 0.00 C ATOM 140 C TYR A 10 7.539 7.363 0.399 1.00 0.00 C ATOM 141 O TYR A 10 7.317 7.957 1.454 1.00 0.00 O ATOM 142 CB TYR A 10 8.587 5.202 1.101 1.00 0.00 C ATOM 143 CG TYR A 10 8.869 3.920 0.350 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.050 2.808 0.503 1.00 0.00 C ATOM 145 CD2 TYR A 10 9.954 3.821 -0.512 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.303 1.635 -0.180 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.214 2.652 -1.201 1.00 0.00 C ATOM 148 CZ TYR A 10 9.387 1.562 -1.031 1.00 0.00 C ATOM 149 OH TYR A 10 9.643 0.395 -1.714 1.00 0.00 O ATOM 0 H TYR A 10 10.556 6.673 1.312 1.00 0.00 H new ATOM 0 HA TYR A 10 8.852 6.173 -0.797 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.251 5.262 1.963 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.567 5.171 1.485 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.201 2.862 1.168 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.605 4.672 -0.646 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.657 0.780 -0.049 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.060 2.592 -1.869 1.00 0.00 H new ATOM 0 HH TYR A 10 10.441 0.510 -2.271 1.00 0.00 H new ATOM 159 N VAL A 11 6.749 7.459 -0.665 1.00 0.00 N ATOM 160 CA VAL A 11 5.548 8.285 -0.653 1.00 0.00 C ATOM 161 C VAL A 11 4.389 7.582 -1.351 1.00 0.00 C ATOM 162 O VAL A 11 4.562 6.979 -2.410 1.00 0.00 O ATOM 163 CB VAL A 11 5.795 9.644 -1.336 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.377 9.444 -2.727 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.506 10.450 -1.399 1.00 0.00 C ATOM 0 H VAL A 11 6.919 6.975 -1.547 1.00 0.00 H new ATOM 0 HA VAL A 11 5.290 8.453 0.393 1.00 0.00 H new ATOM 0 HB VAL A 11 6.518 10.204 -0.743 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.545 10.414 -3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.324 8.909 -2.652 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.680 8.865 -3.333 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.699 11.407 -1.884 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.759 9.898 -1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.136 10.624 -0.389 1.00 0.00 H new ATOM 175 N CYS A 12 3.207 7.662 -0.750 1.00 0.00 N ATOM 176 CA CYS A 12 2.018 7.033 -1.312 1.00 0.00 C ATOM 177 C CYS A 12 0.844 8.008 -1.330 1.00 0.00 C ATOM 178 O CYS A 12 0.483 8.540 -2.380 1.00 0.00 O ATOM 179 CB CYS A 12 1.647 5.786 -0.508 1.00 0.00 C ATOM 180 SG CYS A 12 2.527 5.635 1.080 1.00 0.00 S ATOM 0 H CYS A 12 3.047 8.157 0.127 1.00 0.00 H new ATOM 0 HA CYS A 12 2.242 6.742 -2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.574 5.796 -0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.855 4.903 -1.112 1.00 0.00 H new TER 185 CYS A 12