USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 82 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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 131:sc= 0.4 (180deg=0.0142) USER MOD Single : A 1 SER OG : rot 180:sc= 0.13 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.577 -7.571 1.003 1.00 0.00 N ATOM 2 CA SER A 1 -1.907 -6.205 0.518 1.00 0.00 C ATOM 3 C SER A 1 -1.376 -5.139 1.472 1.00 0.00 C ATOM 4 O SER A 1 -0.918 -5.448 2.572 1.00 0.00 O ATOM 5 CB SER A 1 -3.427 -6.088 0.388 1.00 0.00 C ATOM 6 OG SER A 1 -4.008 -7.338 0.061 1.00 0.00 O ATOM 0 H1 SER A 1 -2.432 -8.163 0.981 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.849 -7.991 0.390 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.219 -7.516 1.978 1.00 0.00 H new ATOM 0 HA SER A 1 -1.434 -6.044 -0.451 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.848 -5.721 1.324 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.674 -5.356 -0.381 1.00 0.00 H new ATOM 0 HG SER A 1 -4.980 -7.237 -0.015 1.00 0.00 H new ATOM 14 N CYS A 2 -1.440 -3.882 1.043 1.00 0.00 N ATOM 15 CA CYS A 2 -0.966 -2.771 1.859 1.00 0.00 C ATOM 16 C CYS A 2 -2.131 -2.039 2.515 1.00 0.00 C ATOM 17 O CYS A 2 -3.260 -2.082 2.026 1.00 0.00 O ATOM 18 CB CYS A 2 -0.149 -1.798 1.007 1.00 0.00 C ATOM 19 SG CYS A 2 1.632 -2.175 0.947 1.00 0.00 S ATOM 0 H CYS A 2 -1.816 -3.608 0.135 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.330 -3.177 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.544 -1.801 -0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.283 -0.789 1.398 1.00 0.00 H new ATOM 24 N THR A 3 -1.850 -1.365 3.626 1.00 0.00 N ATOM 25 CA THR A 3 -2.874 -0.623 4.351 1.00 0.00 C ATOM 26 C THR A 3 -3.484 0.464 3.471 1.00 0.00 C ATOM 27 O THR A 3 -3.136 0.593 2.297 1.00 0.00 O ATOM 28 CB THR A 3 -2.283 0.001 5.617 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.196 0.849 5.296 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.786 -1.025 6.612 1.00 0.00 C ATOM 0 H THR A 3 -0.921 -1.318 4.044 1.00 0.00 H new ATOM 0 HA THR A 3 -3.662 -1.322 4.633 1.00 0.00 H new ATOM 0 HB THR A 3 -3.100 0.561 6.073 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.832 1.240 6.118 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.379 -0.517 7.486 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.613 -1.666 6.917 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.007 -1.632 6.150 1.00 0.00 H new ATOM 38 N LYS A 4 -4.397 1.240 4.046 1.00 0.00 N ATOM 39 CA LYS A 4 -5.057 2.315 3.313 1.00 0.00 C ATOM 40 C LYS A 4 -4.516 3.677 3.736 1.00 0.00 C ATOM 41 O LYS A 4 -5.260 4.655 3.816 1.00 0.00 O ATOM 42 CB LYS A 4 -6.569 2.260 3.538 1.00 0.00 C ATOM 43 CG LYS A 4 -6.973 2.430 4.997 1.00 0.00 C ATOM 44 CD LYS A 4 -7.629 3.781 5.248 1.00 0.00 C ATOM 45 CE LYS A 4 -7.118 4.423 6.528 1.00 0.00 C ATOM 46 NZ LYS A 4 -7.565 3.682 7.739 1.00 0.00 N ATOM 0 H LYS A 4 -4.697 1.145 5.016 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.849 2.177 2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.045 3.040 2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.948 1.305 3.173 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.662 1.634 5.279 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.093 2.330 5.632 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.433 4.443 4.405 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.710 3.655 5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.029 4.459 6.506 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.470 5.453 6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.195 4.152 8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.604 3.669 7.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.208 2.706 7.700 1.00 0.00 H new ATOM 60 N SER A 5 -3.216 3.735 4.007 1.00 0.00 N ATOM 61 CA SER A 5 -2.575 4.978 4.421 1.00 0.00 C ATOM 62 C SER A 5 -1.345 5.267 3.567 1.00 0.00 C ATOM 63 O SER A 5 -0.787 4.366 2.940 1.00 0.00 O ATOM 64 CB SER A 5 -2.180 4.904 5.897 1.00 0.00 C ATOM 65 OG SER A 5 -1.018 4.113 6.076 1.00 0.00 O ATOM 0 H SER A 5 -2.586 2.935 3.947 1.00 0.00 H new ATOM 0 HA SER A 5 -3.289 5.790 4.283 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.002 5.909 6.280 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.002 4.484 6.476 1.00 0.00 H new ATOM 0 HG SER A 5 -0.786 4.083 7.028 1.00 0.00 H new ATOM 71 N ILE A 6 -0.927 6.529 3.547 1.00 0.00 N ATOM 72 CA ILE A 6 0.238 6.934 2.769 1.00 0.00 C ATOM 73 C ILE A 6 1.423 7.270 3.687 1.00 0.00 C ATOM 74 O ILE A 6 1.271 8.055 4.622 1.00 0.00 O ATOM 75 CB ILE A 6 -0.074 8.162 1.892 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.377 7.947 1.119 1.00 0.00 C ATOM 77 CG2 ILE A 6 1.077 8.437 0.937 1.00 0.00 C ATOM 78 CD1 ILE A 6 -1.316 6.797 0.138 1.00 0.00 C ATOM 0 H ILE A 6 -1.377 7.287 4.060 1.00 0.00 H new ATOM 0 HA ILE A 6 0.500 6.092 2.128 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.198 9.030 2.539 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.185 7.766 1.828 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.625 8.861 0.580 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.841 9.307 0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.985 8.630 1.508 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.230 7.571 0.293 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.274 6.704 -0.373 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.531 6.985 -0.594 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.099 5.873 0.674 1.00 0.00 H new ATOM 90 N PRO A 7 2.626 6.689 3.448 1.00 0.00 N ATOM 91 CA PRO A 7 2.888 5.741 2.352 1.00 0.00 C ATOM 92 C PRO A 7 2.231 4.381 2.593 1.00 0.00 C ATOM 93 O PRO A 7 1.939 4.024 3.734 1.00 0.00 O ATOM 94 CB PRO A 7 4.411 5.607 2.354 1.00 0.00 C ATOM 95 CG PRO A 7 4.809 5.897 3.757 1.00 0.00 C ATOM 96 CD PRO A 7 3.836 6.930 4.257 1.00 0.00 C ATOM 0 HA PRO A 7 2.480 6.091 1.404 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.722 4.607 2.052 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.872 6.308 1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.770 4.995 4.368 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.832 6.270 3.804 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.636 6.810 5.322 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.217 7.941 4.116 1.00 0.00 H new ATOM 104 N PRO A 8 1.987 3.598 1.522 1.00 0.00 N ATOM 105 CA PRO A 8 1.362 2.277 1.645 1.00 0.00 C ATOM 106 C PRO A 8 2.266 1.273 2.352 1.00 0.00 C ATOM 107 O PRO A 8 3.401 1.043 1.934 1.00 0.00 O ATOM 108 CB PRO A 8 1.122 1.853 0.194 1.00 0.00 C ATOM 109 CG PRO A 8 2.127 2.617 -0.596 1.00 0.00 C ATOM 110 CD PRO A 8 2.299 3.929 0.116 1.00 0.00 C ATOM 0 HA PRO A 8 0.452 2.314 2.244 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.254 0.778 0.069 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.106 2.088 -0.124 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.072 2.077 -0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.785 2.770 -1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.313 4.314 0.009 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.625 4.691 -0.277 1.00 0.00 H new ATOM 118 N GLN A 9 1.756 0.676 3.425 1.00 0.00 N ATOM 119 CA GLN A 9 2.519 -0.303 4.191 1.00 0.00 C ATOM 120 C GLN A 9 1.891 -1.689 4.082 1.00 0.00 C ATOM 121 O GLN A 9 0.686 -1.853 4.276 1.00 0.00 O ATOM 122 CB GLN A 9 2.597 0.119 5.659 1.00 0.00 C ATOM 123 CG GLN A 9 3.566 1.264 5.913 1.00 0.00 C ATOM 124 CD GLN A 9 4.631 0.918 6.936 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.333 0.694 8.109 1.00 0.00 O ATOM 126 NE2 GLN A 9 5.883 0.874 6.494 1.00 0.00 N ATOM 0 H GLN A 9 0.818 0.853 3.783 1.00 0.00 H new ATOM 0 HA GLN A 9 3.526 -0.347 3.777 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.603 0.413 5.997 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.897 -0.740 6.260 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.047 1.542 4.975 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.009 2.136 6.256 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.085 1.067 5.513 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.643 0.647 7.136 1.00 0.00 H new ATOM 135 N CYS A 10 2.715 -2.684 3.770 1.00 0.00 N ATOM 136 CA CYS A 10 2.241 -4.057 3.635 1.00 0.00 C ATOM 137 C CYS A 10 2.723 -4.917 4.800 1.00 0.00 C ATOM 138 O CYS A 10 3.654 -4.546 5.515 1.00 0.00 O ATOM 139 CB CYS A 10 2.722 -4.656 2.312 1.00 0.00 C ATOM 140 SG CYS A 10 1.699 -4.203 0.875 1.00 0.00 S ATOM 0 H CYS A 10 3.715 -2.565 3.606 1.00 0.00 H new ATOM 0 HA CYS A 10 1.151 -4.041 3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.747 -4.333 2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.741 -5.742 2.403 1.00 0.00 H new ATOM 145 N TYR A 11 2.082 -6.066 4.985 1.00 0.00 N ATOM 146 CA TYR A 11 2.445 -6.979 6.063 1.00 0.00 C ATOM 147 C TYR A 11 2.260 -8.430 5.630 1.00 0.00 C ATOM 148 O TYR A 11 1.120 -8.803 5.283 1.00 0.00 O ATOM 149 CB TYR A 11 1.600 -6.696 7.306 1.00 0.00 C ATOM 150 CG TYR A 11 2.146 -5.582 8.171 1.00 0.00 C ATOM 151 CD1 TYR A 11 2.041 -4.254 7.777 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.768 -5.859 9.383 1.00 0.00 C ATOM 153 CE1 TYR A 11 2.538 -3.235 8.564 1.00 0.00 C ATOM 154 CE2 TYR A 11 3.267 -4.845 10.176 1.00 0.00 C ATOM 155 CZ TYR A 11 3.150 -3.534 9.763 1.00 0.00 C ATOM 156 OH TYR A 11 3.647 -2.521 10.551 1.00 0.00 O ATOM 157 OXT TYR A 11 3.258 -9.181 5.641 1.00 0.00 O ATOM 0 H TYR A 11 1.309 -6.387 4.403 1.00 0.00 H new ATOM 0 HA TYR A 11 3.496 -6.819 6.303 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.587 -6.440 6.995 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.530 -7.606 7.902 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.562 -4.015 6.839 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.862 -6.884 9.710 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.448 -2.208 8.242 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.747 -5.077 11.115 1.00 0.00 H new ATOM 0 HH TYR A 11 4.045 -2.902 11.361 1.00 0.00 H new TER 167 TYR A 11