USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HD1:sc= -0.112 F(o=-1.9,f=-0.11) USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.119) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -94:sc= 1.22 USER MOD Single : A 13 SER OG : rot 64:sc= 0.896 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -5.116 2.915 -1.438 1.00 0.00 N ATOM 11 CA ARG A 2 -4.267 1.842 -1.035 1.00 0.00 C ATOM 12 C ARG A 2 -3.075 2.650 -0.653 1.00 0.00 C ATOM 13 O ARG A 2 -3.142 3.880 -0.738 1.00 0.00 O ATOM 14 CB ARG A 2 -3.888 0.830 -2.150 1.00 0.00 C ATOM 15 CG ARG A 2 -3.396 1.455 -3.474 1.00 0.00 C ATOM 16 CD ARG A 2 -2.760 0.445 -4.449 1.00 0.00 C ATOM 17 NE ARG A 2 -3.714 -0.688 -4.700 1.00 0.00 N ATOM 18 CZ ARG A 2 -4.706 -0.645 -5.644 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.825 0.408 -6.505 1.00 0.00 N ATOM 20 NH2 ARG A 2 -5.598 -1.678 -5.719 1.00 0.00 N ATOM 0 HA ARG A 2 -4.720 1.194 -0.285 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.109 0.170 -1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.757 0.208 -2.363 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.237 1.941 -3.969 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.667 2.233 -3.247 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.512 0.939 -5.388 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.827 0.062 -4.034 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.618 -1.534 -4.138 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.167 1.186 -6.454 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.572 0.417 -7.199 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.520 -2.467 -5.077 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.342 -1.660 -6.417 1.00 0.00 H new ATOM 34 N CYS A 3 -1.958 1.993 -0.281 1.00 0.00 N ATOM 35 CA CYS A 3 -0.696 2.651 -0.112 1.00 0.00 C ATOM 36 C CYS A 3 0.176 1.952 -1.105 1.00 0.00 C ATOM 37 O CYS A 3 0.091 0.731 -1.256 1.00 0.00 O ATOM 38 CB CYS A 3 -0.096 2.496 1.299 1.00 0.00 C ATOM 39 SG CYS A 3 1.356 3.552 1.553 1.00 0.00 S ATOM 0 H CYS A 3 -1.931 0.990 -0.095 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.793 3.728 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.855 2.741 2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.183 1.455 1.460 1.00 0.00 H new ATOM 44 N CYS A 4 0.990 2.738 -1.834 1.00 0.00 N ATOM 45 CA CYS A 4 1.636 2.285 -3.037 1.00 0.00 C ATOM 46 C CYS A 4 3.048 2.798 -3.021 1.00 0.00 C ATOM 47 O CYS A 4 3.775 2.636 -3.997 1.00 0.00 O ATOM 48 CB CYS A 4 0.880 2.853 -4.272 1.00 0.00 C ATOM 49 SG CYS A 4 1.285 2.108 -5.887 1.00 0.00 S ATOM 0 H CYS A 4 1.206 3.704 -1.588 1.00 0.00 H new ATOM 0 HA CYS A 4 1.631 1.196 -3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.190 2.736 -4.101 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.078 3.923 -4.331 1.00 0.00 H new ATOM 54 N HIS A 5 3.498 3.412 -1.904 1.00 0.00 N ATOM 55 CA HIS A 5 4.859 3.870 -1.787 1.00 0.00 C ATOM 56 C HIS A 5 5.427 3.009 -0.698 1.00 0.00 C ATOM 57 O HIS A 5 4.661 2.649 0.196 1.00 0.00 O ATOM 58 CB HIS A 5 5.003 5.379 -1.434 1.00 0.00 C ATOM 59 CG HIS A 5 4.231 5.880 -0.230 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.131 5.396 1.033 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 3.566 7.078 -0.247 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.399 6.296 1.757 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.071 7.303 0.961 1.00 0.00 N flip ATOM 0 H HIS A 5 2.921 3.592 -1.082 1.00 0.00 H new ATOM 0 HA HIS A 5 5.378 3.785 -2.742 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.060 5.589 -1.270 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.693 5.961 -2.302 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.463 7.730 -1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.134 6.202 2.800 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.525 8.120 1.234 1.00 0.00 H new ATOM 71 N PRO A 6 6.707 2.633 -0.690 1.00 0.00 N ATOM 72 CA PRO A 6 7.266 1.665 0.252 1.00 0.00 C ATOM 73 C PRO A 6 7.595 2.307 1.581 1.00 0.00 C ATOM 74 O PRO A 6 8.462 1.810 2.296 1.00 0.00 O ATOM 75 CB PRO A 6 8.551 1.182 -0.442 1.00 0.00 C ATOM 76 CG PRO A 6 8.996 2.380 -1.282 1.00 0.00 C ATOM 77 CD PRO A 6 7.657 2.945 -1.762 1.00 0.00 C ATOM 0 HA PRO A 6 6.567 0.860 0.478 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.313 0.899 0.284 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.363 0.307 -1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.558 3.105 -0.693 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.635 2.081 -2.113 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.721 4.020 -1.933 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.352 2.490 -2.704 1.00 0.00 H new ATOM 85 N ALA A 7 6.877 3.381 1.963 1.00 0.00 N ATOM 86 CA ALA A 7 6.947 3.979 3.274 1.00 0.00 C ATOM 87 C ALA A 7 5.691 3.576 3.973 1.00 0.00 C ATOM 88 O ALA A 7 5.233 4.224 4.911 1.00 0.00 O ATOM 89 CB ALA A 7 7.014 5.518 3.231 1.00 0.00 C ATOM 0 H ALA A 7 6.222 3.854 1.340 1.00 0.00 H new ATOM 0 HA ALA A 7 7.854 3.642 3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.065 5.909 4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.901 5.828 2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.124 5.907 2.737 1.00 0.00 H new ATOM 95 N CYS A 8 5.124 2.452 3.528 1.00 0.00 N ATOM 96 CA CYS A 8 4.091 1.739 4.179 1.00 0.00 C ATOM 97 C CYS A 8 4.777 0.435 4.111 1.00 0.00 C ATOM 98 O CYS A 8 5.353 0.137 3.065 1.00 0.00 O ATOM 99 CB CYS A 8 2.809 1.639 3.331 1.00 0.00 C ATOM 100 SG CYS A 8 1.839 3.163 3.474 1.00 0.00 S ATOM 0 H CYS A 8 5.410 2.014 2.652 1.00 0.00 H new ATOM 0 HA CYS A 8 3.762 2.142 5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.068 1.462 2.287 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.213 0.788 3.660 1.00 0.00 H new ATOM 105 N GLY A 9 4.761 -0.339 5.204 1.00 0.00 N ATOM 106 CA GLY A 9 5.302 -1.673 5.199 1.00 0.00 C ATOM 107 C GLY A 9 4.175 -2.616 4.936 1.00 0.00 C ATOM 108 O GLY A 9 4.151 -3.323 3.934 1.00 0.00 O ATOM 0 H GLY A 9 4.373 -0.047 6.101 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.071 -1.772 4.432 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.775 -1.898 6.155 1.00 0.00 H new ATOM 112 N LYS A 10 3.183 -2.656 5.850 1.00 0.00 N ATOM 113 CA LYS A 10 2.256 -3.765 5.935 1.00 0.00 C ATOM 114 C LYS A 10 0.983 -3.440 5.228 1.00 0.00 C ATOM 115 O LYS A 10 0.005 -4.179 5.288 1.00 0.00 O ATOM 116 CB LYS A 10 1.927 -4.116 7.407 1.00 0.00 C ATOM 117 CG LYS A 10 3.171 -4.223 8.310 1.00 0.00 C ATOM 118 CD LYS A 10 4.146 -5.347 7.918 1.00 0.00 C ATOM 119 CE LYS A 10 5.481 -5.291 8.674 1.00 0.00 C ATOM 120 NZ LYS A 10 6.276 -4.105 8.273 1.00 0.00 N ATOM 0 H LYS A 10 3.017 -1.920 6.536 1.00 0.00 H new ATOM 0 HA LYS A 10 2.737 -4.621 5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.259 -3.356 7.812 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.387 -5.062 7.434 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.704 -3.272 8.288 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.846 -4.383 9.338 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.672 -6.310 8.105 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.341 -5.291 6.847 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.293 -5.260 9.747 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.052 -6.198 8.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.245 -4.197 8.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.302 -4.039 7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.839 -3.246 8.663 1.00 0.00 H new ATOM 134 N TYR A 11 0.994 -2.299 4.533 1.00 0.00 N ATOM 135 CA TYR A 11 -0.144 -1.798 3.798 1.00 0.00 C ATOM 136 C TYR A 11 0.333 -1.561 2.400 1.00 0.00 C ATOM 137 O TYR A 11 -0.366 -0.964 1.578 1.00 0.00 O ATOM 138 CB TYR A 11 -0.700 -0.453 4.348 1.00 0.00 C ATOM 139 CG TYR A 11 -0.926 -0.527 5.839 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.724 -1.540 6.401 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.321 0.408 6.697 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.891 -1.636 7.786 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.492 0.321 8.084 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.276 -0.703 8.632 1.00 0.00 C ATOM 145 OH TYR A 11 -1.433 -0.790 10.034 1.00 0.00 O ATOM 0 H TYR A 11 1.814 -1.696 4.472 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.951 -2.526 3.876 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.001 0.352 4.123 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.637 -0.211 3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.214 -2.253 5.754 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.282 1.202 6.282 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.494 -2.429 8.204 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.019 1.044 8.732 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.937 -0.063 10.464 1.00 0.00 H new ATOM 155 N TYR A 12 1.563 -2.025 2.090 1.00 0.00 N ATOM 156 CA TYR A 12 2.227 -1.744 0.849 1.00 0.00 C ATOM 157 C TYR A 12 1.594 -2.632 -0.179 1.00 0.00 C ATOM 158 O TYR A 12 1.754 -3.850 -0.135 1.00 0.00 O ATOM 159 CB TYR A 12 3.743 -2.042 0.937 1.00 0.00 C ATOM 160 CG TYR A 12 4.453 -1.724 -0.344 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.404 -0.433 -0.892 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.134 -2.740 -1.033 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.029 -0.164 -2.115 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.752 -2.473 -2.259 1.00 0.00 C ATOM 165 CZ TYR A 12 5.696 -1.181 -2.801 1.00 0.00 C ATOM 166 OH TYR A 12 6.223 -0.917 -4.079 1.00 0.00 O ATOM 0 H TYR A 12 2.110 -2.612 2.720 1.00 0.00 H new ATOM 0 HA TYR A 12 2.125 -0.689 0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.180 -1.460 1.748 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.892 -3.093 1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.883 0.355 -0.369 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.181 -3.734 -0.614 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.995 0.833 -2.529 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.271 -3.260 -2.787 1.00 0.00 H new ATOM 0 HH TYR A 12 5.573 -1.184 -4.762 1.00 0.00 H new ATOM 176 N SER A 13 0.830 -2.024 -1.103 1.00 0.00 N ATOM 177 CA SER A 13 -0.055 -2.774 -1.955 1.00 0.00 C ATOM 178 C SER A 13 0.350 -2.586 -3.385 1.00 0.00 C ATOM 179 O SER A 13 -0.464 -2.746 -4.295 1.00 0.00 O ATOM 180 CB SER A 13 -1.497 -2.269 -1.761 1.00 0.00 C ATOM 181 OG SER A 13 -1.857 -2.272 -0.378 1.00 0.00 O ATOM 0 H SER A 13 0.821 -1.017 -1.264 1.00 0.00 H new ATOM 0 HA SER A 13 0.000 -3.832 -1.698 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.590 -1.260 -2.163 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.186 -2.901 -2.322 1.00 0.00 H new ATOM 0 HG SER A 13 -1.286 -1.643 0.110 1.00 0.00 H new ATOM 187 N CYS A 14 1.637 -2.264 -3.620 1.00 0.00 N ATOM 188 CA CYS A 14 2.162 -2.150 -4.961 1.00 0.00 C ATOM 189 C CYS A 14 3.507 -2.894 -4.996 1.00 0.00 C ATOM 190 O CYS A 14 4.535 -2.346 -5.409 1.00 0.00 O ATOM 191 CB CYS A 14 2.381 -0.687 -5.413 1.00 0.00 C ATOM 192 SG CYS A 14 0.790 0.159 -5.657 1.00 0.00 S ATOM 0 H CYS A 14 2.320 -2.081 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 14 1.431 -2.578 -5.647 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.970 -0.155 -4.666 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.953 -0.670 -6.341 1.00 0.00 H new