USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 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 4 SER OG : rot 180:sc= 0.0121 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -6:sc= 0.805 USER MOD Single : A 12 ASN : amide:sc= -2.23 K(o=-2.2,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.791 3.041 0.253 1.00 0.00 N ATOM 21 CA CYS A 3 -2.108 2.789 1.572 1.00 0.00 C ATOM 22 C CYS A 3 -3.088 2.626 2.749 1.00 0.00 C ATOM 23 O CYS A 3 -2.770 1.987 3.733 1.00 0.00 O ATOM 24 CB CYS A 3 -1.175 3.973 1.837 1.00 0.00 C ATOM 25 SG CYS A 3 -0.331 4.142 3.432 1.00 0.00 S ATOM 0 HA CYS A 3 -1.566 1.846 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.405 3.954 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.757 4.882 1.684 1.00 0.00 H new ATOM 30 N SER A 4 -4.250 3.208 2.603 1.00 0.00 N ATOM 31 CA SER A 4 -5.300 3.138 3.667 1.00 0.00 C ATOM 32 C SER A 4 -6.223 1.919 3.488 1.00 0.00 C ATOM 33 O SER A 4 -7.310 1.881 4.034 1.00 0.00 O ATOM 34 CB SER A 4 -6.110 4.451 3.616 1.00 0.00 C ATOM 35 OG SER A 4 -6.658 4.485 2.304 1.00 0.00 O ATOM 0 H SER A 4 -4.522 3.739 1.776 1.00 0.00 H new ATOM 0 HA SER A 4 -4.822 3.019 4.639 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.894 4.463 4.373 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.474 5.316 3.802 1.00 0.00 H new ATOM 0 HG SER A 4 -7.193 5.298 2.194 1.00 0.00 H new ATOM 41 N TYR A 5 -5.757 0.960 2.726 1.00 0.00 N ATOM 42 CA TYR A 5 -6.552 -0.282 2.467 1.00 0.00 C ATOM 43 C TYR A 5 -5.642 -1.480 2.830 1.00 0.00 C ATOM 44 O TYR A 5 -4.581 -1.602 2.250 1.00 0.00 O ATOM 45 CB TYR A 5 -6.932 -0.306 0.976 1.00 0.00 C ATOM 46 CG TYR A 5 -7.936 -1.427 0.649 1.00 0.00 C ATOM 47 CD1 TYR A 5 -9.127 -1.530 1.348 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.674 -2.342 -0.351 1.00 0.00 C ATOM 49 CE1 TYR A 5 -10.032 -2.527 1.053 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.582 -3.339 -0.645 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.766 -3.437 0.054 1.00 0.00 C ATOM 52 OH TYR A 5 -10.673 -4.436 -0.241 1.00 0.00 O ATOM 0 H TYR A 5 -4.847 0.985 2.266 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.468 -0.324 3.057 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.361 0.656 0.697 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.032 -0.440 0.376 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.349 -0.822 2.133 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.751 -2.277 -0.908 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.956 -2.595 1.609 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.363 -4.048 -1.429 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.326 -4.988 -0.973 1.00 0.00 H new ATOM 62 N PRO A 6 -6.052 -2.326 3.755 1.00 0.00 N ATOM 63 CA PRO A 6 -5.156 -3.355 4.364 1.00 0.00 C ATOM 64 C PRO A 6 -4.318 -4.191 3.367 1.00 0.00 C ATOM 65 O PRO A 6 -3.120 -4.271 3.559 1.00 0.00 O ATOM 66 CB PRO A 6 -6.066 -4.249 5.222 1.00 0.00 C ATOM 67 CG PRO A 6 -7.473 -3.633 5.201 1.00 0.00 C ATOM 68 CD PRO A 6 -7.439 -2.380 4.314 1.00 0.00 C ATOM 0 HA PRO A 6 -4.389 -2.844 4.946 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.087 -5.265 4.828 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.690 -4.311 6.243 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.196 -4.352 4.815 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.789 -3.374 6.212 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.181 -2.442 3.518 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.665 -1.484 4.892 1.00 0.00 H new ATOM 76 N PRO A 7 -4.910 -4.784 2.347 1.00 0.00 N ATOM 77 CA PRO A 7 -4.148 -5.631 1.379 1.00 0.00 C ATOM 78 C PRO A 7 -3.113 -4.783 0.632 1.00 0.00 C ATOM 79 O PRO A 7 -2.034 -5.258 0.335 1.00 0.00 O ATOM 80 CB PRO A 7 -5.185 -6.237 0.456 1.00 0.00 C ATOM 81 CG PRO A 7 -6.463 -5.440 0.648 1.00 0.00 C ATOM 82 CD PRO A 7 -6.363 -4.715 2.000 1.00 0.00 C ATOM 0 HA PRO A 7 -3.579 -6.420 1.871 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.853 -6.191 -0.581 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.346 -7.289 0.693 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.592 -4.722 -0.162 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.331 -6.099 0.631 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.706 -3.683 1.925 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.977 -5.200 2.759 1.00 0.00 H new ATOM 90 N CYS A 8 -3.460 -3.552 0.343 1.00 0.00 N ATOM 91 CA CYS A 8 -2.488 -2.676 -0.378 1.00 0.00 C ATOM 92 C CYS A 8 -1.345 -2.317 0.572 1.00 0.00 C ATOM 93 O CYS A 8 -0.193 -2.281 0.188 1.00 0.00 O ATOM 94 CB CYS A 8 -3.165 -1.388 -0.848 1.00 0.00 C ATOM 95 SG CYS A 8 -4.378 -1.479 -2.188 1.00 0.00 S ATOM 0 H CYS A 8 -4.357 -3.123 0.571 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.110 -3.212 -1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.659 -0.941 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.381 -0.698 -1.159 1.00 0.00 H new ATOM 0 HG CYS A 8 -4.838 -0.289 -2.439 1.00 0.00 H new ATOM 100 N PHE A 9 -1.710 -2.066 1.801 1.00 0.00 N ATOM 101 CA PHE A 9 -0.686 -1.704 2.819 1.00 0.00 C ATOM 102 C PHE A 9 0.165 -2.952 3.114 1.00 0.00 C ATOM 103 O PHE A 9 1.296 -2.840 3.542 1.00 0.00 O ATOM 104 CB PHE A 9 -1.397 -1.225 4.095 1.00 0.00 C ATOM 105 CG PHE A 9 -0.324 -0.650 5.032 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.060 0.669 4.884 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.277 -1.419 6.012 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.025 1.208 5.697 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.248 -0.875 6.829 1.00 0.00 C ATOM 110 CZ PHE A 9 1.623 0.442 6.668 1.00 0.00 C ATOM 0 H PHE A 9 -2.671 -2.096 2.142 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.042 -0.904 2.455 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.144 -0.468 3.857 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.922 -2.051 4.575 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.403 1.280 4.123 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.015 -2.451 6.139 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.316 2.241 5.573 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.713 -1.480 7.593 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.384 0.870 7.303 1.00 0.00 H new ATOM 120 N ALA A 10 -0.407 -4.108 2.870 1.00 0.00 N ATOM 121 CA ALA A 10 0.329 -5.384 3.119 1.00 0.00 C ATOM 122 C ALA A 10 1.490 -5.495 2.123 1.00 0.00 C ATOM 123 O ALA A 10 2.507 -6.081 2.437 1.00 0.00 O ATOM 124 CB ALA A 10 -0.628 -6.573 2.938 1.00 0.00 C ATOM 0 H ALA A 10 -1.354 -4.220 2.508 1.00 0.00 H new ATOM 0 HA ALA A 10 0.719 -5.393 4.137 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.090 -7.504 3.120 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.453 -6.487 3.645 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.020 -6.573 1.921 1.00 0.00 H new ATOM 130 N THR A 11 1.303 -4.924 0.954 1.00 0.00 N ATOM 131 CA THR A 11 2.380 -4.971 -0.086 1.00 0.00 C ATOM 132 C THR A 11 3.289 -3.746 0.093 1.00 0.00 C ATOM 133 O THR A 11 4.357 -3.679 -0.484 1.00 0.00 O ATOM 134 CB THR A 11 1.743 -4.969 -1.504 1.00 0.00 C ATOM 135 OG1 THR A 11 0.962 -3.785 -1.589 1.00 0.00 O ATOM 136 CG2 THR A 11 0.738 -6.124 -1.675 1.00 0.00 C ATOM 0 H THR A 11 0.455 -4.430 0.677 1.00 0.00 H new ATOM 0 HA THR A 11 2.969 -5.882 0.025 1.00 0.00 H new ATOM 0 HB THR A 11 2.537 -5.051 -2.247 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.950 -3.338 -0.717 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.313 -6.091 -2.678 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.249 -7.076 -1.529 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.060 -6.024 -0.939 1.00 0.00 H new ATOM 144 N ASN A 12 2.826 -2.815 0.895 1.00 0.00 N ATOM 145 CA ASN A 12 3.592 -1.566 1.178 1.00 0.00 C ATOM 146 C ASN A 12 3.454 -1.253 2.688 1.00 0.00 C ATOM 147 O ASN A 12 2.825 -0.283 3.071 1.00 0.00 O ATOM 148 CB ASN A 12 3.000 -0.441 0.302 1.00 0.00 C ATOM 149 CG ASN A 12 3.726 0.906 0.508 1.00 0.00 C ATOM 150 OD1 ASN A 12 3.354 1.904 -0.075 1.00 0.00 O ATOM 151 ND2 ASN A 12 4.755 0.996 1.312 1.00 0.00 N ATOM 0 H ASN A 12 1.928 -2.874 1.374 1.00 0.00 H new ATOM 0 HA ASN A 12 4.652 -1.667 0.943 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.064 -0.729 -0.747 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.942 -0.320 0.535 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.227 1.891 1.438 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.085 0.171 1.812 1.00 0.00 H new ATOM 158 N PRO A 13 4.048 -2.088 3.514 1.00 0.00 N ATOM 159 CA PRO A 13 4.018 -1.908 4.993 1.00 0.00 C ATOM 160 C PRO A 13 4.864 -0.685 5.379 1.00 0.00 C ATOM 161 O PRO A 13 4.724 -0.136 6.454 1.00 0.00 O ATOM 162 CB PRO A 13 4.561 -3.208 5.582 1.00 0.00 C ATOM 163 CG PRO A 13 5.187 -4.004 4.424 1.00 0.00 C ATOM 164 CD PRO A 13 4.822 -3.300 3.107 1.00 0.00 C ATOM 0 HA PRO A 13 3.016 -1.718 5.378 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.304 -3.001 6.352 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.762 -3.780 6.055 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.270 -4.057 4.540 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.816 -5.029 4.423 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.715 -3.027 2.545 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.228 -3.950 2.464 1.00 0.00 H new ATOM 172 N ASP A 14 5.717 -0.309 4.460 1.00 0.00 N ATOM 173 CA ASP A 14 6.625 0.858 4.653 1.00 0.00 C ATOM 174 C ASP A 14 5.853 2.187 4.557 1.00 0.00 C ATOM 175 O ASP A 14 6.443 3.239 4.718 1.00 0.00 O ATOM 176 CB ASP A 14 7.726 0.770 3.571 1.00 0.00 C ATOM 177 CG ASP A 14 8.734 1.926 3.714 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.507 1.860 4.657 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.675 2.810 2.876 1.00 0.00 O ATOM 0 H ASP A 14 5.823 -0.777 3.560 1.00 0.00 H new ATOM 0 HA ASP A 14 7.069 0.832 5.648 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.247 -0.184 3.654 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.271 0.800 2.581 1.00 0.00 H new ATOM 184 N CYS A 15 4.564 2.123 4.307 1.00 0.00 N ATOM 185 CA CYS A 15 3.775 3.390 4.203 1.00 0.00 C ATOM 186 C CYS A 15 3.240 3.808 5.582 1.00 0.00 C ATOM 187 O CYS A 15 2.542 4.791 5.729 1.00 0.00 O ATOM 188 CB CYS A 15 2.599 3.184 3.212 1.00 0.00 C ATOM 189 SG CYS A 15 1.570 4.653 2.971 1.00 0.00 S ATOM 0 H CYS A 15 4.033 1.262 4.173 1.00 0.00 H new ATOM 0 HA CYS A 15 4.424 4.184 3.835 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.001 2.873 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.972 2.369 3.574 1.00 0.00 H new