USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=5 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 Set 1.1: A 9 GLN : amide:sc= 0.77 K(o=1.9,f=-0.59) USER MOD Set 1.2: A 11 TYR OH : rot -35:sc= 1.14 USER MOD Set 2.1: A 3 THR OG1 : rot 124:sc= 0.534 USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.485 USER MOD Single : A 4 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.23) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -1.951 -1.488 3.625 1.00 0.00 N ATOM 25 CA THR A 3 -2.980 -0.733 4.330 1.00 0.00 C ATOM 26 C THR A 3 -3.543 0.375 3.447 1.00 0.00 C ATOM 27 O THR A 3 -3.222 0.462 2.262 1.00 0.00 O ATOM 28 CB THR A 3 -2.411 -0.138 5.619 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.458 0.869 5.327 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.738 -1.162 6.506 1.00 0.00 C ATOM 0 HA THR A 3 -3.790 -1.417 4.582 1.00 0.00 H new ATOM 0 HB THR A 3 -3.270 0.271 6.152 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.718 1.704 5.770 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.357 -0.673 7.402 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.460 -1.928 6.790 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.912 -1.624 5.966 1.00 0.00 H new ATOM 38 N LYS A 4 -4.386 1.221 4.032 1.00 0.00 N ATOM 39 CA LYS A 4 -4.995 2.325 3.297 1.00 0.00 C ATOM 40 C LYS A 4 -4.451 3.668 3.780 1.00 0.00 C ATOM 41 O LYS A 4 -5.204 4.625 3.969 1.00 0.00 O ATOM 42 CB LYS A 4 -6.517 2.286 3.453 1.00 0.00 C ATOM 43 CG LYS A 4 -6.978 2.222 4.901 1.00 0.00 C ATOM 44 CD LYS A 4 -8.483 2.410 5.014 1.00 0.00 C ATOM 45 CE LYS A 4 -9.233 1.151 4.614 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.692 1.202 3.198 1.00 0.00 N ATOM 0 H LYS A 4 -4.663 1.163 5.012 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.742 2.214 2.243 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.945 3.171 2.983 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.907 1.420 2.917 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.697 1.261 5.332 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.469 2.992 5.481 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.741 2.679 6.038 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.796 3.239 4.379 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.587 0.284 4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.094 1.018 5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.692 0.242 2.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.655 1.593 3.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.050 1.807 2.647 1.00 0.00 H new ATOM 60 N SER A 5 -3.138 3.733 3.975 1.00 0.00 N ATOM 61 CA SER A 5 -2.494 4.959 4.434 1.00 0.00 C ATOM 62 C SER A 5 -1.275 5.287 3.577 1.00 0.00 C ATOM 63 O SER A 5 -0.656 4.395 2.996 1.00 0.00 O ATOM 64 CB SER A 5 -2.082 4.825 5.900 1.00 0.00 C ATOM 65 OG SER A 5 -1.339 3.637 6.115 1.00 0.00 O ATOM 0 H SER A 5 -2.500 2.952 3.823 1.00 0.00 H new ATOM 0 HA SER A 5 -3.211 5.774 4.339 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.486 5.689 6.194 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.970 4.821 6.532 1.00 0.00 H new ATOM 0 HG SER A 5 -1.086 3.576 7.060 1.00 0.00 H new ATOM 71 N ILE A 6 -0.936 6.569 3.505 1.00 0.00 N ATOM 72 CA ILE A 6 0.210 7.013 2.720 1.00 0.00 C ATOM 73 C ILE A 6 1.378 7.417 3.632 1.00 0.00 C ATOM 74 O ILE A 6 1.196 8.232 4.536 1.00 0.00 O ATOM 75 CB ILE A 6 -0.158 8.211 1.823 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.440 7.917 1.042 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.986 8.533 0.873 1.00 0.00 C ATOM 78 CD1 ILE A 6 -1.338 6.697 0.152 1.00 0.00 C ATOM 0 H ILE A 6 -1.438 7.319 3.980 1.00 0.00 H new ATOM 0 HA ILE A 6 0.511 6.174 2.093 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.333 9.080 2.457 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.260 7.776 1.746 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.690 8.784 0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.711 9.381 0.246 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.878 8.781 1.448 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.190 7.667 0.243 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.283 6.548 -0.371 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.539 6.843 -0.575 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.119 5.820 0.761 1.00 0.00 H new ATOM 90 N PRO A 7 2.599 6.863 3.423 1.00 0.00 N ATOM 91 CA PRO A 7 2.897 5.883 2.365 1.00 0.00 C ATOM 92 C PRO A 7 2.269 4.517 2.647 1.00 0.00 C ATOM 93 O PRO A 7 2.015 4.175 3.802 1.00 0.00 O ATOM 94 CB PRO A 7 4.422 5.783 2.390 1.00 0.00 C ATOM 95 CG PRO A 7 4.797 6.142 3.783 1.00 0.00 C ATOM 96 CD PRO A 7 3.795 7.170 4.230 1.00 0.00 C ATOM 0 HA PRO A 7 2.493 6.190 1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.758 4.778 2.135 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.876 6.463 1.669 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.773 5.266 4.431 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.810 6.541 3.824 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.589 7.092 5.298 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.152 8.184 4.048 1.00 0.00 H new ATOM 104 N PRO A 8 2.006 3.711 1.596 1.00 0.00 N ATOM 105 CA PRO A 8 1.404 2.384 1.758 1.00 0.00 C ATOM 106 C PRO A 8 2.350 1.395 2.432 1.00 0.00 C ATOM 107 O PRO A 8 3.536 1.337 2.109 1.00 0.00 O ATOM 108 CB PRO A 8 1.108 1.945 0.322 1.00 0.00 C ATOM 109 CG PRO A 8 2.078 2.704 -0.514 1.00 0.00 C ATOM 110 CD PRO A 8 2.271 4.026 0.176 1.00 0.00 C ATOM 0 HA PRO A 8 0.522 2.416 2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.239 0.870 0.202 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.080 2.174 0.042 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.023 2.167 -0.601 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.697 2.843 -1.526 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.280 4.412 0.031 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.583 4.782 -0.203 1.00 0.00 H new ATOM 118 N GLN A 9 1.816 0.619 3.371 1.00 0.00 N ATOM 119 CA GLN A 9 2.612 -0.369 4.091 1.00 0.00 C ATOM 120 C GLN A 9 1.937 -1.736 4.059 1.00 0.00 C ATOM 121 O GLN A 9 0.742 -1.857 4.330 1.00 0.00 O ATOM 122 CB GLN A 9 2.825 0.074 5.539 1.00 0.00 C ATOM 123 CG GLN A 9 4.194 -0.288 6.091 1.00 0.00 C ATOM 124 CD GLN A 9 4.463 0.342 7.443 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.806 -0.348 8.404 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.308 1.658 7.524 1.00 0.00 N ATOM 0 H GLN A 9 0.836 0.656 3.651 1.00 0.00 H new ATOM 0 HA GLN A 9 3.581 -0.449 3.598 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.690 1.154 5.603 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.058 -0.381 6.166 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.272 -1.372 6.177 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.962 0.031 5.386 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.022 2.189 6.702 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.475 2.138 8.409 1.00 0.00 H new ATOM 135 N CYS A 10 2.711 -2.764 3.726 1.00 0.00 N ATOM 136 CA CYS A 10 2.187 -4.124 3.660 1.00 0.00 C ATOM 137 C CYS A 10 2.654 -4.946 4.857 1.00 0.00 C ATOM 138 O CYS A 10 3.656 -4.620 5.493 1.00 0.00 O ATOM 139 CB CYS A 10 2.626 -4.798 2.360 1.00 0.00 C ATOM 140 SG CYS A 10 1.609 -4.359 0.913 1.00 0.00 S ATOM 0 H CYS A 10 3.702 -2.682 3.498 1.00 0.00 H new ATOM 0 HA CYS A 10 1.099 -4.070 3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.663 -4.530 2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.597 -5.879 2.496 1.00 0.00 H new ATOM 0 HG CYS A 10 2.060 -4.977 -0.138 1.00 0.00 H new ATOM 145 N TYR A 11 1.921 -6.013 5.157 1.00 0.00 N ATOM 146 CA TYR A 11 2.260 -6.881 6.278 1.00 0.00 C ATOM 147 C TYR A 11 1.928 -8.335 5.958 1.00 0.00 C ATOM 148 O TYR A 11 2.715 -9.222 6.352 1.00 0.00 O ATOM 149 CB TYR A 11 1.510 -6.440 7.536 1.00 0.00 C ATOM 150 CG TYR A 11 2.185 -5.310 8.281 1.00 0.00 C ATOM 151 CD1 TYR A 11 2.046 -3.994 7.858 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.960 -5.560 9.407 1.00 0.00 C ATOM 153 CE1 TYR A 11 2.663 -2.958 8.537 1.00 0.00 C ATOM 154 CE2 TYR A 11 3.578 -4.531 10.091 1.00 0.00 C ATOM 155 CZ TYR A 11 3.426 -3.232 9.651 1.00 0.00 C ATOM 156 OH TYR A 11 4.041 -2.204 10.329 1.00 0.00 O ATOM 157 OXT TYR A 11 0.884 -8.576 5.317 1.00 0.00 O ATOM 0 H TYR A 11 1.089 -6.297 4.640 1.00 0.00 H new ATOM 0 HA TYR A 11 3.332 -6.802 6.456 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.503 -6.130 7.258 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.407 -7.294 8.205 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.447 -3.776 6.986 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.081 -6.576 9.753 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.547 -1.940 8.195 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.177 -4.742 10.965 1.00 0.00 H new ATOM 0 HH TYR A 11 4.332 -1.519 9.691 1.00 0.00 H new