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 -0.902 6.273 -1.646 1.00 0.00 N ATOM 9 CA CYS A 2 -1.504 4.908 -1.581 1.00 0.00 C ATOM 10 C CYS A 2 -1.491 4.389 -0.140 1.00 0.00 C ATOM 11 O CYS A 2 -1.750 3.229 0.113 1.00 0.00 O ATOM 12 CB CYS A 2 -0.612 4.040 -2.468 1.00 0.00 C ATOM 13 SG CYS A 2 -1.499 3.619 -3.989 1.00 0.00 S ATOM 0 HA CYS A 2 -2.543 4.900 -1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.309 4.572 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.327 3.132 -1.937 1.00 0.00 H new ATOM 18 N CYS A 3 -1.188 5.235 0.806 1.00 0.00 N ATOM 19 CA CYS A 3 -1.158 4.783 2.225 1.00 0.00 C ATOM 20 C CYS A 3 -2.578 4.706 2.790 1.00 0.00 C ATOM 21 O CYS A 3 -2.821 4.081 3.803 1.00 0.00 O ATOM 22 CB CYS A 3 -0.344 5.843 2.964 1.00 0.00 C ATOM 23 SG CYS A 3 1.349 5.876 2.317 1.00 0.00 S ATOM 0 H CYS A 3 -0.960 6.218 0.658 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.722 3.789 2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.809 6.822 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.331 5.626 4.032 1.00 0.00 H new ATOM 0 HG CYS A 3 2.037 6.781 2.947 1.00 0.00 H new ATOM 28 N SER A 4 -3.518 5.336 2.143 1.00 0.00 N ATOM 29 CA SER A 4 -4.920 5.296 2.648 1.00 0.00 C ATOM 30 C SER A 4 -5.645 4.067 2.093 1.00 0.00 C ATOM 31 O SER A 4 -6.858 3.998 2.090 1.00 0.00 O ATOM 32 CB SER A 4 -5.561 6.580 2.136 1.00 0.00 C ATOM 33 OG SER A 4 -6.340 7.160 3.175 1.00 0.00 O ATOM 0 H SER A 4 -3.378 5.876 1.289 1.00 0.00 H new ATOM 0 HA SER A 4 -4.968 5.226 3.735 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.792 7.279 1.808 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.188 6.367 1.270 1.00 0.00 H new ATOM 0 HG SER A 4 -6.753 7.987 2.851 1.00 0.00 H new ATOM 39 N ASP A 5 -4.909 3.095 1.627 1.00 0.00 N ATOM 40 CA ASP A 5 -5.552 1.868 1.077 1.00 0.00 C ATOM 41 C ASP A 5 -5.039 0.631 1.820 1.00 0.00 C ATOM 42 O ASP A 5 -4.382 0.735 2.836 1.00 0.00 O ATOM 43 CB ASP A 5 -5.132 1.822 -0.393 1.00 0.00 C ATOM 44 CG ASP A 5 -5.292 3.212 -1.014 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.396 4.021 -0.845 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.308 3.440 -1.651 1.00 0.00 O ATOM 0 H ASP A 5 -3.889 3.098 1.603 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.636 1.883 1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.096 1.492 -0.476 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.742 1.098 -0.934 1.00 0.00 H new ATOM 51 N VAL A 6 -5.329 -0.540 1.320 1.00 0.00 N ATOM 52 CA VAL A 6 -4.851 -1.780 1.999 1.00 0.00 C ATOM 53 C VAL A 6 -3.968 -2.593 1.045 1.00 0.00 C ATOM 54 O VAL A 6 -3.083 -3.313 1.464 1.00 0.00 O ATOM 55 CB VAL A 6 -6.126 -2.546 2.376 1.00 0.00 C ATOM 56 CG1 VAL A 6 -6.626 -3.362 1.181 1.00 0.00 C ATOM 57 CG2 VAL A 6 -5.827 -3.489 3.544 1.00 0.00 C ATOM 0 H VAL A 6 -5.875 -0.692 0.472 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.242 -1.570 2.879 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.896 -1.831 2.666 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.531 -3.901 1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.845 -2.692 0.349 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.858 -4.075 0.880 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.732 -4.034 3.813 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.051 -4.196 3.251 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.484 -2.909 4.401 1.00 0.00 H new ATOM 67 N ARG A 7 -4.198 -2.476 -0.236 1.00 0.00 N ATOM 68 CA ARG A 7 -3.367 -3.235 -1.215 1.00 0.00 C ATOM 69 C ARG A 7 -2.334 -2.304 -1.858 1.00 0.00 C ATOM 70 O ARG A 7 -1.561 -2.707 -2.703 1.00 0.00 O ATOM 71 CB ARG A 7 -4.355 -3.746 -2.264 1.00 0.00 C ATOM 72 CG ARG A 7 -4.544 -5.255 -2.093 1.00 0.00 C ATOM 73 CD ARG A 7 -4.047 -5.978 -3.347 1.00 0.00 C ATOM 74 NE ARG A 7 -2.561 -5.910 -3.267 1.00 0.00 N ATOM 75 CZ ARG A 7 -1.827 -6.722 -3.981 1.00 0.00 C ATOM 76 NH1 ARG A 7 -2.395 -7.603 -4.760 1.00 0.00 N ATOM 77 NH2 ARG A 7 -0.526 -6.654 -3.915 1.00 0.00 N ATOM 0 H ARG A 7 -4.924 -1.889 -0.646 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.816 -4.050 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.312 -3.234 -2.158 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.985 -3.526 -3.265 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.996 -5.604 -1.218 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.596 -5.483 -1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.394 -7.011 -3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.416 -5.497 -4.253 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.115 -5.228 -2.653 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.412 -7.658 -4.811 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.821 -8.236 -5.317 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.081 -5.967 -3.306 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.047 -7.288 -4.472 1.00 0.00 H new ATOM 91 N CYS A 8 -2.318 -1.059 -1.460 1.00 0.00 N ATOM 92 CA CYS A 8 -1.337 -0.099 -2.046 1.00 0.00 C ATOM 93 C CYS A 8 -0.519 0.572 -0.937 1.00 0.00 C ATOM 94 O CYS A 8 0.565 1.071 -1.165 1.00 0.00 O ATOM 95 CB CYS A 8 -2.190 0.936 -2.780 1.00 0.00 C ATOM 96 SG CYS A 8 -1.251 1.623 -4.166 1.00 0.00 S ATOM 0 H CYS A 8 -2.941 -0.666 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.626 -0.591 -2.710 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.108 0.474 -3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.483 1.732 -2.096 1.00 0.00 H new ATOM 101 N ARG A 9 -1.033 0.588 0.261 1.00 0.00 N ATOM 102 CA ARG A 9 -0.294 1.227 1.389 1.00 0.00 C ATOM 103 C ARG A 9 1.080 0.578 1.570 1.00 0.00 C ATOM 104 O ARG A 9 2.019 1.202 2.024 1.00 0.00 O ATOM 105 CB ARG A 9 -1.166 0.971 2.617 1.00 0.00 C ATOM 106 CG ARG A 9 -1.497 -0.521 2.702 1.00 0.00 C ATOM 107 CD ARG A 9 -0.678 -1.165 3.823 1.00 0.00 C ATOM 108 NE ARG A 9 -1.054 -0.415 5.053 1.00 0.00 N ATOM 109 CZ ARG A 9 -2.232 -0.586 5.590 1.00 0.00 C ATOM 110 NH1 ARG A 9 -3.082 -1.422 5.058 1.00 0.00 N ATOM 111 NH2 ARG A 9 -2.560 0.080 6.663 1.00 0.00 N ATOM 0 H ARG A 9 -1.936 0.185 0.510 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.119 2.289 1.216 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.646 1.292 3.520 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.084 1.556 2.553 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.562 -0.657 2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.277 -1.007 1.752 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.909 -2.226 3.921 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.391 -1.088 3.625 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.390 0.233 5.477 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.827 -1.944 4.220 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.001 -1.553 5.480 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.897 0.733 7.081 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.480 -0.052 7.084 1.00 0.00 H new ATOM 125 N TYR A 10 1.205 -0.675 1.227 1.00 0.00 N ATOM 126 CA TYR A 10 2.517 -1.366 1.388 1.00 0.00 C ATOM 127 C TYR A 10 3.638 -0.543 0.750 1.00 0.00 C ATOM 128 O TYR A 10 4.502 -0.020 1.427 1.00 0.00 O ATOM 129 CB TYR A 10 2.354 -2.697 0.654 1.00 0.00 C ATOM 130 CG TYR A 10 1.558 -3.647 1.505 1.00 0.00 C ATOM 131 CD1 TYR A 10 1.852 -3.781 2.865 1.00 0.00 C ATOM 132 CD2 TYR A 10 0.529 -4.400 0.933 1.00 0.00 C ATOM 133 CE1 TYR A 10 1.116 -4.667 3.655 1.00 0.00 C ATOM 134 CE2 TYR A 10 -0.209 -5.287 1.721 1.00 0.00 C ATOM 135 CZ TYR A 10 0.084 -5.422 3.084 1.00 0.00 C ATOM 136 OH TYR A 10 -0.643 -6.299 3.863 1.00 0.00 O ATOM 0 H TYR A 10 0.456 -1.250 0.842 1.00 0.00 H new ATOM 0 HA TYR A 10 2.782 -1.502 2.437 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.851 -2.539 -0.300 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.332 -3.124 0.432 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.648 -3.199 3.305 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.304 -4.296 -0.118 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.343 -4.770 4.706 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.005 -5.868 1.279 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.321 -6.742 3.311 1.00 0.00 H new ATOM 146 N ARG A 11 3.636 -0.434 -0.549 1.00 0.00 N ATOM 147 CA ARG A 11 4.705 0.342 -1.239 1.00 0.00 C ATOM 148 C ARG A 11 4.334 1.826 -1.316 1.00 0.00 C ATOM 149 O ARG A 11 4.769 2.535 -2.201 1.00 0.00 O ATOM 150 CB ARG A 11 4.781 -0.261 -2.640 1.00 0.00 C ATOM 151 CG ARG A 11 3.490 0.059 -3.396 1.00 0.00 C ATOM 152 CD ARG A 11 3.191 -1.057 -4.399 1.00 0.00 C ATOM 153 NE ARG A 11 3.143 -2.303 -3.585 1.00 0.00 N ATOM 154 CZ ARG A 11 3.250 -3.470 -4.165 1.00 0.00 C ATOM 155 NH1 ARG A 11 3.381 -3.547 -5.462 1.00 0.00 N ATOM 156 NH2 ARG A 11 3.222 -4.559 -3.447 1.00 0.00 N ATOM 0 H ARG A 11 2.938 -0.850 -1.165 1.00 0.00 H new ATOM 0 HA ARG A 11 5.657 0.286 -0.711 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.640 0.142 -3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.922 -1.340 -2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.662 0.162 -2.694 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.588 1.012 -3.916 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.245 -0.884 -4.912 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.963 -1.116 -5.166 1.00 0.00 H new ATOM 0 HE ARG A 11 3.026 -2.246 -2.573 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.400 -2.696 -6.024 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.464 -4.458 -5.913 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.117 -4.500 -2.434 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.305 -5.470 -3.898 1.00 0.00 H new