USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -2.122 5.541 -2.004 1.00 0.00 N ATOM 9 CA CYS A 2 -1.739 4.104 -1.903 1.00 0.00 C ATOM 10 C CYS A 2 -1.796 3.645 -0.444 1.00 0.00 C ATOM 11 O CYS A 2 -2.090 2.504 -0.152 1.00 0.00 O ATOM 12 CB CYS A 2 -0.306 4.037 -2.432 1.00 0.00 C ATOM 13 SG CYS A 2 -0.291 3.164 -4.019 1.00 0.00 S ATOM 0 HA CYS A 2 -2.411 3.456 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.096 5.043 -2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.334 3.523 -1.715 1.00 0.00 H new ATOM 18 N CYS A 3 -1.518 4.529 0.475 1.00 0.00 N ATOM 19 CA CYS A 3 -1.562 4.145 1.914 1.00 0.00 C ATOM 20 C CYS A 3 -2.993 4.255 2.442 1.00 0.00 C ATOM 21 O CYS A 3 -3.499 3.361 3.092 1.00 0.00 O ATOM 22 CB CYS A 3 -0.643 5.144 2.619 1.00 0.00 C ATOM 23 SG CYS A 3 0.747 4.260 3.371 1.00 0.00 S ATOM 0 H CYS A 3 -1.263 5.499 0.292 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.242 3.116 2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.275 5.882 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.198 5.688 3.383 1.00 0.00 H new ATOM 0 HG CYS A 3 1.529 5.109 3.968 1.00 0.00 H new ATOM 28 N SER A 4 -3.650 5.345 2.164 1.00 0.00 N ATOM 29 CA SER A 4 -5.050 5.518 2.642 1.00 0.00 C ATOM 30 C SER A 4 -5.843 4.222 2.449 1.00 0.00 C ATOM 31 O SER A 4 -6.777 3.941 3.174 1.00 0.00 O ATOM 32 CB SER A 4 -5.617 6.630 1.772 1.00 0.00 C ATOM 33 OG SER A 4 -6.237 7.605 2.598 1.00 0.00 O ATOM 0 H SER A 4 -3.277 6.126 1.625 1.00 0.00 H new ATOM 0 HA SER A 4 -5.102 5.759 3.704 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.822 7.088 1.184 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.341 6.222 1.066 1.00 0.00 H new ATOM 0 HG SER A 4 -6.601 8.323 2.039 1.00 0.00 H new ATOM 39 N ASP A 5 -5.480 3.431 1.477 1.00 0.00 N ATOM 40 CA ASP A 5 -6.217 2.156 1.239 1.00 0.00 C ATOM 41 C ASP A 5 -5.498 0.992 1.926 1.00 0.00 C ATOM 42 O ASP A 5 -4.786 1.175 2.895 1.00 0.00 O ATOM 43 CB ASP A 5 -6.212 1.972 -0.279 1.00 0.00 C ATOM 44 CG ASP A 5 -6.664 3.270 -0.951 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.293 4.073 -0.282 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.374 3.439 -2.124 1.00 0.00 O ATOM 0 H ASP A 5 -4.706 3.611 0.838 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.230 2.183 1.642 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.213 1.702 -0.620 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.876 1.154 -0.559 1.00 0.00 H new ATOM 51 N VAL A 6 -5.679 -0.203 1.437 1.00 0.00 N ATOM 52 CA VAL A 6 -5.005 -1.374 2.070 1.00 0.00 C ATOM 53 C VAL A 6 -4.402 -2.290 0.999 1.00 0.00 C ATOM 54 O VAL A 6 -3.831 -3.317 1.301 1.00 0.00 O ATOM 55 CB VAL A 6 -6.111 -2.104 2.832 1.00 0.00 C ATOM 56 CG1 VAL A 6 -7.159 -2.617 1.843 1.00 0.00 C ATOM 57 CG2 VAL A 6 -5.507 -3.287 3.591 1.00 0.00 C ATOM 0 H VAL A 6 -6.262 -0.421 0.629 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.187 -1.070 2.723 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.581 -1.418 3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.948 -3.138 2.386 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.588 -1.776 1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.689 -3.304 1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.293 -3.810 4.136 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.038 -3.972 2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.758 -2.924 4.295 1.00 0.00 H new ATOM 67 N ARG A 7 -4.526 -1.927 -0.250 1.00 0.00 N ATOM 68 CA ARG A 7 -3.957 -2.784 -1.332 1.00 0.00 C ATOM 69 C ARG A 7 -2.572 -2.273 -1.735 1.00 0.00 C ATOM 70 O ARG A 7 -1.757 -3.005 -2.261 1.00 0.00 O ATOM 71 CB ARG A 7 -4.938 -2.655 -2.496 1.00 0.00 C ATOM 72 CG ARG A 7 -5.956 -3.793 -2.427 1.00 0.00 C ATOM 73 CD ARG A 7 -6.364 -4.201 -3.844 1.00 0.00 C ATOM 74 NE ARG A 7 -6.997 -2.986 -4.427 1.00 0.00 N ATOM 75 CZ ARG A 7 -7.617 -3.058 -5.573 1.00 0.00 C ATOM 76 NH1 ARG A 7 -7.697 -4.199 -6.204 1.00 0.00 N ATOM 77 NH2 ARG A 7 -8.163 -1.989 -6.087 1.00 0.00 N ATOM 0 H ARG A 7 -4.994 -1.078 -0.567 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.834 -3.820 -1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.448 -1.693 -2.452 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.402 -2.689 -3.444 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.528 -4.646 -1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.833 -3.477 -1.862 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.499 -4.515 -4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.060 -5.040 -3.828 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.946 -2.097 -3.930 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.275 -5.035 -5.801 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.182 -4.254 -7.100 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.105 -1.099 -5.593 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.648 -2.044 -6.983 1.00 0.00 H new ATOM 91 N CYS A 8 -2.302 -1.021 -1.491 1.00 0.00 N ATOM 92 CA CYS A 8 -0.972 -0.456 -1.854 1.00 0.00 C ATOM 93 C CYS A 8 -0.408 0.339 -0.672 1.00 0.00 C ATOM 94 O CYS A 8 -0.053 1.495 -0.797 1.00 0.00 O ATOM 95 CB CYS A 8 -1.250 0.463 -3.044 1.00 0.00 C ATOM 96 SG CYS A 8 0.280 1.284 -3.550 1.00 0.00 S ATOM 0 H CYS A 8 -2.947 -0.362 -1.054 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.239 -1.225 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.656 -0.114 -3.875 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.001 1.206 -2.775 1.00 0.00 H new ATOM 101 N ARG A 9 -0.332 -0.276 0.477 1.00 0.00 N ATOM 102 CA ARG A 9 0.198 0.435 1.676 1.00 0.00 C ATOM 103 C ARG A 9 1.716 0.252 1.781 1.00 0.00 C ATOM 104 O ARG A 9 2.394 0.998 2.457 1.00 0.00 O ATOM 105 CB ARG A 9 -0.509 -0.219 2.869 1.00 0.00 C ATOM 106 CG ARG A 9 0.020 -1.644 3.075 1.00 0.00 C ATOM 107 CD ARG A 9 -1.049 -2.657 2.661 1.00 0.00 C ATOM 108 NE ARG A 9 -1.284 -3.480 3.881 1.00 0.00 N ATOM 109 CZ ARG A 9 -1.731 -4.704 3.778 1.00 0.00 C ATOM 110 NH1 ARG A 9 -1.995 -5.216 2.606 1.00 0.00 N ATOM 111 NH2 ARG A 9 -1.922 -5.415 4.856 1.00 0.00 N ATOM 0 H ARG A 9 -0.615 -1.243 0.638 1.00 0.00 H new ATOM 0 HA ARG A 9 0.015 1.509 1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.344 0.373 3.769 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.585 -0.243 2.696 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.925 -1.795 2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.291 -1.794 4.120 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.963 -2.158 2.338 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.710 -3.272 1.828 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.095 -3.086 4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.853 -4.660 1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.344 -6.172 2.534 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.723 -5.015 5.773 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.271 -6.371 4.781 1.00 0.00 H new ATOM 125 N TYR A 10 2.252 -0.740 1.123 1.00 0.00 N ATOM 126 CA TYR A 10 3.724 -0.970 1.194 1.00 0.00 C ATOM 127 C TYR A 10 4.460 0.008 0.275 1.00 0.00 C ATOM 128 O TYR A 10 5.664 0.159 0.350 1.00 0.00 O ATOM 129 CB TYR A 10 3.923 -2.411 0.724 1.00 0.00 C ATOM 130 CG TYR A 10 3.843 -3.341 1.907 1.00 0.00 C ATOM 131 CD1 TYR A 10 4.969 -3.546 2.710 1.00 0.00 C ATOM 132 CD2 TYR A 10 2.643 -3.996 2.202 1.00 0.00 C ATOM 133 CE1 TYR A 10 4.898 -4.407 3.809 1.00 0.00 C ATOM 134 CE2 TYR A 10 2.570 -4.857 3.303 1.00 0.00 C ATOM 135 CZ TYR A 10 3.698 -5.064 4.107 1.00 0.00 C ATOM 136 OH TYR A 10 3.628 -5.913 5.193 1.00 0.00 O ATOM 0 H TYR A 10 1.736 -1.400 0.541 1.00 0.00 H new ATOM 0 HA TYR A 10 4.119 -0.813 2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.162 -2.674 -0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.890 -2.514 0.232 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.895 -3.039 2.481 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.774 -3.838 1.581 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.769 -4.565 4.428 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.643 -5.362 3.533 1.00 0.00 H new ATOM 0 HH TYR A 10 2.724 -6.286 5.259 1.00 0.00 H new ATOM 146 N ARG A 11 3.748 0.674 -0.589 1.00 0.00 N ATOM 147 CA ARG A 11 4.409 1.640 -1.509 1.00 0.00 C ATOM 148 C ARG A 11 4.707 2.952 -0.775 1.00 0.00 C ATOM 149 O ARG A 11 5.849 3.340 -0.624 1.00 0.00 O ATOM 150 CB ARG A 11 3.394 1.866 -2.626 1.00 0.00 C ATOM 151 CG ARG A 11 3.816 1.079 -3.869 1.00 0.00 C ATOM 152 CD ARG A 11 3.235 -0.337 -3.808 1.00 0.00 C ATOM 153 NE ARG A 11 4.265 -1.144 -3.092 1.00 0.00 N ATOM 154 CZ ARG A 11 4.342 -2.436 -3.283 1.00 0.00 C ATOM 155 NH1 ARG A 11 3.501 -3.036 -4.082 1.00 0.00 N ATOM 156 NH2 ARG A 11 5.258 -3.131 -2.667 1.00 0.00 N ATOM 0 H ARG A 11 2.737 0.592 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 11 5.361 1.270 -1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.403 1.548 -2.301 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.327 2.928 -2.861 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.467 1.587 -4.768 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.903 1.034 -3.930 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.283 -0.351 -3.277 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.049 -0.731 -4.807 1.00 0.00 H new ATOM 0 HE ARG A 11 4.912 -0.686 -2.450 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.779 -2.497 -4.561 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.566 -4.044 -4.227 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.913 -2.667 -2.037 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.319 -4.138 -2.815 1.00 0.00 H new