USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 48 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.00515) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 34.655 28.249 6.495 1.00 0.00 N ATOM 56 CA ASP A 5 34.268 28.929 5.273 1.00 0.00 C ATOM 57 C ASP A 5 34.636 28.278 3.948 1.00 0.00 C ATOM 58 O ASP A 5 34.788 28.939 2.917 1.00 0.00 O ATOM 59 CB ASP A 5 34.760 30.370 5.291 1.00 0.00 C ATOM 60 CG ASP A 5 36.274 30.472 5.441 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.678 31.596 5.798 1.00 0.00 O ATOM 62 OD2 ASP A 5 37.044 29.509 5.275 1.00 0.00 O ATOM 0 HA ASP A 5 33.180 28.864 5.295 1.00 0.00 H new ATOM 0 HB2 ASP A 5 34.456 30.865 4.369 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.281 30.903 6.112 1.00 0.00 H new ATOM 67 N VAL A 6 34.760 26.945 3.934 1.00 0.00 N ATOM 68 CA VAL A 6 34.932 26.191 2.711 1.00 0.00 C ATOM 69 C VAL A 6 33.720 25.355 2.326 1.00 0.00 C ATOM 70 O VAL A 6 32.594 25.574 2.772 1.00 0.00 O ATOM 71 CB VAL A 6 36.260 25.436 2.682 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.495 26.305 2.888 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.346 24.351 3.748 1.00 0.00 C ATOM 0 H VAL A 6 34.742 26.370 4.776 1.00 0.00 H new ATOM 0 HA VAL A 6 34.997 26.924 1.907 1.00 0.00 H new ATOM 0 HB VAL A 6 36.263 25.020 1.674 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.389 25.682 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.545 27.058 2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.436 26.797 3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.311 23.849 3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.241 24.802 4.735 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.547 23.625 3.594 1.00 0.00 H new ATOM 83 N TYR A 7 33.992 24.442 1.391 1.00 0.00 N ATOM 84 CA TYR A 7 33.033 23.458 0.941 1.00 0.00 C ATOM 85 C TYR A 7 32.462 22.550 2.032 1.00 0.00 C ATOM 86 O TYR A 7 33.247 22.159 2.878 1.00 0.00 O ATOM 87 CB TYR A 7 33.588 22.598 -0.199 1.00 0.00 C ATOM 88 CG TYR A 7 35.015 22.107 -0.147 1.00 0.00 C ATOM 89 CD1 TYR A 7 36.017 22.721 -0.912 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.353 21.143 0.811 1.00 0.00 C ATOM 91 CE1 TYR A 7 37.338 22.343 -0.666 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.685 20.745 1.013 1.00 0.00 C ATOM 93 CZ TYR A 7 37.709 21.368 0.282 1.00 0.00 C ATOM 94 OH TYR A 7 38.999 21.163 0.667 1.00 0.00 O ATOM 0 H TYR A 7 34.897 24.373 0.926 1.00 0.00 H new ATOM 0 HA TYR A 7 32.200 24.063 0.583 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.946 21.721 -0.286 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.475 23.169 -1.121 1.00 0.00 H new ATOM 0 HD1 TYR A 7 35.776 23.459 -1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.572 20.696 1.408 1.00 0.00 H new ATOM 0 HE1 TYR A 7 38.120 22.825 -1.234 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.919 19.967 1.724 1.00 0.00 H new ATOM 0 HH TYR A 7 39.032 20.443 1.331 1.00 0.00 H new ATOM 104 N CYS A 8 31.226 22.094 1.839 1.00 0.00 N ATOM 105 CA CYS A 8 30.736 20.875 2.450 1.00 0.00 C ATOM 106 C CYS A 8 29.868 20.138 1.437 1.00 0.00 C ATOM 107 O CYS A 8 28.808 20.695 1.148 1.00 0.00 O ATOM 108 CB CYS A 8 29.946 21.207 3.709 1.00 0.00 C ATOM 109 SG CYS A 8 29.061 19.799 4.427 1.00 0.00 S ATOM 0 H CYS A 8 30.539 22.566 1.251 1.00 0.00 H new ATOM 0 HA CYS A 8 31.570 20.235 2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.629 21.611 4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.227 21.993 3.476 1.00 0.00 H new ATOM 0 HG CYS A 8 28.424 20.185 5.492 1.00 0.00 H new ATOM 142 N LYS A 11 28.303 22.271 -1.838 1.00 0.00 N ATOM 143 CA LYS A 11 27.802 23.553 -1.394 1.00 0.00 C ATOM 144 C LYS A 11 28.843 24.212 -0.508 1.00 0.00 C ATOM 145 O LYS A 11 29.610 23.472 0.122 1.00 0.00 O ATOM 146 CB LYS A 11 26.529 23.434 -0.559 1.00 0.00 C ATOM 147 CG LYS A 11 25.364 23.038 -1.460 1.00 0.00 C ATOM 148 CD LYS A 11 24.108 22.961 -0.595 1.00 0.00 C ATOM 149 CE LYS A 11 22.942 22.336 -1.358 1.00 0.00 C ATOM 150 NZ LYS A 11 21.940 22.267 -0.279 1.00 0.00 N ATOM 0 HA LYS A 11 27.585 24.131 -2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.665 22.690 0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.315 24.382 -0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.233 23.769 -2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.559 22.077 -1.936 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.316 22.373 0.299 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.832 23.962 -0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.613 22.953 -2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.187 21.354 -1.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.661 21.277 -0.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.347 22.650 0.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.104 22.825 -0.545 1.00 0.00 H new ATOM 164 N TYR A 12 28.777 25.528 -0.338 1.00 0.00 N ATOM 165 CA TYR A 12 29.643 26.255 0.567 1.00 0.00 C ATOM 166 C TYR A 12 28.923 26.506 1.880 1.00 0.00 C ATOM 167 O TYR A 12 27.738 26.801 1.748 1.00 0.00 O ATOM 168 CB TYR A 12 30.236 27.492 -0.107 1.00 0.00 C ATOM 169 CG TYR A 12 31.643 27.214 -0.572 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.883 26.156 -1.449 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.706 28.034 -0.147 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.186 25.884 -1.874 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.032 27.843 -0.548 1.00 0.00 C ATOM 174 CZ TYR A 12 34.200 26.701 -1.347 1.00 0.00 C ATOM 175 OH TYR A 12 35.464 26.386 -1.761 1.00 0.00 O ATOM 0 H TYR A 12 28.111 26.122 -0.833 1.00 0.00 H new ATOM 0 HA TYR A 12 30.515 25.653 0.823 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.617 27.784 -0.955 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.236 28.329 0.591 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.062 25.548 -1.799 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.486 28.852 0.523 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.402 25.088 -2.571 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.841 28.504 -0.272 1.00 0.00 H new ATOM 0 HH TYR A 12 36.106 27.002 -1.350 1.00 0.00 H new