USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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 4 ASN :FLIP amide:sc= 0.986 F(o=-0.65,f=0.99) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.034 F(o=-0.65,f=-0.034) USER MOD Single : A 11 TYR OH : rot 137:sc= 1.32 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.906 1.402 3.907 1.00 0.00 N ATOM 19 CA CYS A 2 -3.548 0.250 3.026 1.00 0.00 C ATOM 20 C CYS A 2 -2.542 -0.584 3.836 1.00 0.00 C ATOM 21 O CYS A 2 -1.975 -0.094 4.797 1.00 0.00 O ATOM 22 CB CYS A 2 -2.924 0.796 1.752 1.00 0.00 C ATOM 23 SG CYS A 2 -3.003 -0.208 0.250 1.00 0.00 S ATOM 0 HA CYS A 2 -4.404 -0.360 2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.398 1.753 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.873 1.000 1.959 1.00 0.00 H new ATOM 28 N CYS A 3 -2.340 -1.813 3.432 1.00 0.00 N ATOM 29 CA CYS A 3 -1.381 -2.689 4.179 1.00 0.00 C ATOM 30 C CYS A 3 -0.894 -3.888 3.349 1.00 0.00 C ATOM 31 O CYS A 3 -1.100 -5.035 3.698 1.00 0.00 O ATOM 32 CB CYS A 3 -2.093 -3.159 5.465 1.00 0.00 C ATOM 33 SG CYS A 3 -1.048 -3.893 6.745 1.00 0.00 S ATOM 0 H CYS A 3 -2.791 -2.246 2.626 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.483 -2.117 4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.613 -2.305 5.898 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.854 -3.888 5.186 1.00 0.00 H new ATOM 38 N ASN A 4 -0.255 -3.564 2.256 1.00 0.00 N ATOM 39 CA ASN A 4 0.296 -4.605 1.324 1.00 0.00 C ATOM 40 C ASN A 4 1.691 -4.187 0.808 1.00 0.00 C ATOM 41 O ASN A 4 2.101 -3.059 1.003 1.00 0.00 O ATOM 42 CB ASN A 4 -0.681 -4.769 0.141 1.00 0.00 C ATOM 43 CG ASN A 4 -2.051 -5.207 0.669 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.289 -6.480 0.828 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.917 -4.399 0.943 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.086 -2.603 1.960 1.00 0.00 H new ATOM 0 HA ASN A 4 0.403 -5.551 1.854 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.772 -3.829 -0.403 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.297 -5.508 -0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.741 -3.402 0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.820 -4.718 1.294 1.00 0.00 H new ATOM 52 N PRO A 5 2.392 -5.097 0.165 1.00 0.00 N ATOM 53 CA PRO A 5 3.578 -4.751 -0.676 1.00 0.00 C ATOM 54 C PRO A 5 3.069 -3.940 -1.876 1.00 0.00 C ATOM 55 O PRO A 5 3.766 -3.111 -2.427 1.00 0.00 O ATOM 56 CB PRO A 5 4.208 -6.086 -1.082 1.00 0.00 C ATOM 57 CG PRO A 5 3.380 -7.202 -0.415 1.00 0.00 C ATOM 58 CD PRO A 5 2.117 -6.561 0.181 1.00 0.00 C ATOM 0 HA PRO A 5 4.328 -4.146 -0.167 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.204 -6.199 -2.166 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.248 -6.134 -0.760 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.112 -7.966 -1.145 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.962 -7.695 0.364 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.233 -6.804 -0.409 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.932 -6.918 1.194 1.00 0.00 H new ATOM 66 N ALA A 6 1.839 -4.234 -2.220 1.00 0.00 N ATOM 67 CA ALA A 6 1.148 -3.558 -3.359 1.00 0.00 C ATOM 68 C ALA A 6 0.822 -2.127 -2.924 1.00 0.00 C ATOM 69 O ALA A 6 0.717 -1.234 -3.744 1.00 0.00 O ATOM 70 CB ALA A 6 -0.139 -4.323 -3.687 1.00 0.00 C ATOM 0 H ALA A 6 1.271 -4.935 -1.744 1.00 0.00 H new ATOM 0 HA ALA A 6 1.778 -3.540 -4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.650 -3.836 -4.518 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.107 -5.348 -3.963 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.791 -4.329 -2.814 1.00 0.00 H new ATOM 76 N CYS A 7 0.674 -1.962 -1.631 1.00 0.00 N ATOM 77 CA CYS A 7 0.360 -0.630 -1.055 1.00 0.00 C ATOM 78 C CYS A 7 1.594 0.267 -1.056 1.00 0.00 C ATOM 79 O CYS A 7 1.549 1.343 -0.496 1.00 0.00 O ATOM 80 CB CYS A 7 -0.122 -0.799 0.361 1.00 0.00 C ATOM 81 SG CYS A 7 -1.676 -1.675 0.630 1.00 0.00 S ATOM 0 H CYS A 7 0.760 -2.712 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.414 -0.164 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.656 -1.321 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.218 0.193 0.801 1.00 0.00 H new ATOM 86 N GLY A 8 2.661 -0.192 -1.669 1.00 0.00 N ATOM 87 CA GLY A 8 3.920 0.615 -1.733 1.00 0.00 C ATOM 88 C GLY A 8 3.626 2.082 -2.118 1.00 0.00 C ATOM 89 O GLY A 8 4.380 2.982 -1.803 1.00 0.00 O ATOM 0 H GLY A 8 2.712 -1.100 -2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.424 0.584 -0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.600 0.175 -2.462 1.00 0.00 H new ATOM 93 N ARG A 9 2.515 2.249 -2.793 1.00 0.00 N ATOM 94 CA ARG A 9 2.034 3.577 -3.261 1.00 0.00 C ATOM 95 C ARG A 9 1.465 4.423 -2.108 1.00 0.00 C ATOM 96 O ARG A 9 1.764 5.598 -2.004 1.00 0.00 O ATOM 97 CB ARG A 9 0.947 3.349 -4.312 1.00 0.00 C ATOM 98 CG ARG A 9 1.454 2.538 -5.471 1.00 0.00 C ATOM 99 CD ARG A 9 0.343 2.391 -6.529 1.00 0.00 C ATOM 100 NE ARG A 9 0.833 1.491 -7.619 1.00 0.00 N ATOM 101 CZ ARG A 9 0.840 0.186 -7.486 1.00 0.00 C ATOM 102 NH1 ARG A 9 0.416 -0.374 -6.383 1.00 0.00 N ATOM 103 NH2 ARG A 9 1.281 -0.530 -8.482 1.00 0.00 N ATOM 0 H ARG A 9 1.897 1.478 -3.047 1.00 0.00 H new ATOM 0 HA ARG A 9 2.878 4.125 -3.680 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.100 2.839 -3.854 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.583 4.311 -4.673 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.327 3.021 -5.911 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.774 1.554 -5.127 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.558 1.979 -6.075 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.077 3.367 -6.936 1.00 0.00 H new ATOM 0 HE ARG A 9 1.171 1.903 -8.489 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.075 0.205 -5.615 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.426 -1.390 -6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.608 -0.073 -9.333 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.299 -1.547 -8.410 1.00 0.00 H new ATOM 117 N HIS A 10 0.661 3.796 -1.282 1.00 0.00 N ATOM 118 CA HIS A 10 0.033 4.504 -0.122 1.00 0.00 C ATOM 119 C HIS A 10 -0.141 3.555 1.086 1.00 0.00 C ATOM 120 O HIS A 10 -1.219 3.384 1.623 1.00 0.00 O ATOM 121 CB HIS A 10 -1.331 5.069 -0.604 1.00 0.00 C ATOM 122 CG HIS A 10 -1.912 6.095 0.388 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.787 6.239 1.763 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 -2.682 7.074 0.043 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 -2.476 7.283 2.178 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 -3.011 7.767 1.086 1.00 0.00 N flip ATOM 0 H HIS A 10 0.410 2.811 -1.364 1.00 0.00 H new ATOM 0 HA HIS A 10 0.675 5.316 0.219 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.205 5.539 -1.579 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.038 4.249 -0.734 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.004 7.283 -0.967 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.576 7.654 3.187 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.614 8.590 1.060 1.00 0.00 H new ATOM 134 N TYR A 11 0.955 2.954 1.471 1.00 0.00 N ATOM 135 CA TYR A 11 0.976 2.008 2.633 1.00 0.00 C ATOM 136 C TYR A 11 0.875 2.829 3.914 1.00 0.00 C ATOM 137 O TYR A 11 1.230 3.992 3.938 1.00 0.00 O ATOM 138 CB TYR A 11 2.284 1.230 2.602 1.00 0.00 C ATOM 139 CG TYR A 11 2.521 0.326 3.821 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.140 0.826 4.952 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.137 -1.001 3.801 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.374 0.015 6.041 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.373 -1.811 4.890 1.00 0.00 C ATOM 144 CZ TYR A 11 2.993 -1.309 6.017 1.00 0.00 C ATOM 145 OH TYR A 11 3.231 -2.124 7.105 1.00 0.00 O ATOM 0 H TYR A 11 1.860 3.081 1.018 1.00 0.00 H new ATOM 0 HA TYR A 11 0.144 1.305 2.586 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.305 0.616 1.702 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.110 1.937 2.525 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.443 1.862 4.982 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.649 -1.406 2.927 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.858 0.419 6.918 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.071 -2.847 4.862 1.00 0.00 H new ATOM 0 HH TYR A 11 2.439 -2.674 7.281 1.00 0.00 H new ATOM 155 N SER A 12 0.394 2.176 4.936 1.00 0.00 N ATOM 156 CA SER A 12 0.227 2.841 6.266 1.00 0.00 C ATOM 157 C SER A 12 -0.243 1.822 7.316 1.00 0.00 C ATOM 158 O SER A 12 -1.371 1.866 7.771 1.00 0.00 O ATOM 159 CB SER A 12 -0.808 3.984 6.113 1.00 0.00 C ATOM 160 OG SER A 12 -0.843 4.619 7.384 1.00 0.00 O ATOM 0 H SER A 12 0.105 1.198 4.909 1.00 0.00 H new ATOM 0 HA SER A 12 1.180 3.250 6.602 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.512 4.683 5.330 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.789 3.595 5.839 1.00 0.00 H new ATOM 0 HG SER A 12 -1.482 5.361 7.361 1.00 0.00 H new ATOM 166 N CYS A 13 0.642 0.925 7.670 1.00 0.00 N ATOM 167 CA CYS A 13 0.290 -0.114 8.687 1.00 0.00 C ATOM 168 C CYS A 13 1.568 -0.715 9.294 1.00 0.00 C ATOM 169 O CYS A 13 1.579 -1.814 9.814 1.00 0.00 O ATOM 170 CB CYS A 13 -0.544 -1.200 7.995 1.00 0.00 C ATOM 171 SG CYS A 13 0.301 -2.406 6.948 1.00 0.00 S ATOM 0 H CYS A 13 1.591 0.866 7.300 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.286 0.331 9.498 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.078 -1.751 8.770 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.296 -0.700 7.384 1.00 0.00 H new