USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 79 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 THR OG1 : rot -54:sc= 0.831 USER MOD Single : A 5 SER OG : rot 180:sc= -0.103 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N THR A 4 7.297 -0.092 3.841 1.00 0.00 N ATOM 48 CA THR A 4 7.235 0.298 5.244 1.00 0.00 C ATOM 49 C THR A 4 7.771 1.711 5.446 1.00 0.00 C ATOM 50 O THR A 4 8.539 1.967 6.374 1.00 0.00 O ATOM 51 CB THR A 4 8.032 -0.674 6.134 1.00 0.00 C ATOM 52 OG1 THR A 4 7.914 -0.290 7.508 1.00 0.00 O ATOM 53 CG2 THR A 4 9.500 -0.694 5.733 1.00 0.00 C ATOM 0 HA THR A 4 6.185 0.266 5.535 1.00 0.00 H new ATOM 0 HB THR A 4 7.620 -1.674 6.000 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.176 0.649 7.609 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.043 -1.387 6.375 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.589 -1.015 4.695 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.920 0.306 5.841 1.00 0.00 H new ATOM 61 N SER A 5 7.361 2.625 4.573 1.00 0.00 N ATOM 62 CA SER A 5 7.803 4.012 4.654 1.00 0.00 C ATOM 63 C SER A 5 6.674 4.966 4.276 1.00 0.00 C ATOM 64 O SER A 5 6.318 5.859 5.044 1.00 0.00 O ATOM 65 CB SER A 5 9.007 4.240 3.739 1.00 0.00 C ATOM 66 OG SER A 5 8.716 3.853 2.407 1.00 0.00 O ATOM 0 H SER A 5 6.723 2.430 3.801 1.00 0.00 H new ATOM 0 HA SER A 5 8.095 4.214 5.684 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.291 5.292 3.762 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.861 3.672 4.108 1.00 0.00 H new ATOM 0 HG SER A 5 9.501 4.010 1.842 1.00 0.00 H new ATOM 72 N ILE A 6 6.115 4.768 3.086 1.00 0.00 N ATOM 73 CA ILE A 6 5.026 5.609 2.605 1.00 0.00 C ATOM 74 C ILE A 6 3.686 5.146 3.166 1.00 0.00 C ATOM 75 O ILE A 6 2.931 5.937 3.734 1.00 0.00 O ATOM 76 CB ILE A 6 4.953 5.610 1.067 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.313 5.980 0.471 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.878 6.575 0.589 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.815 7.339 0.908 1.00 0.00 C ATOM 0 H ILE A 6 6.398 4.033 2.438 1.00 0.00 H new ATOM 0 HA ILE A 6 5.232 6.622 2.951 1.00 0.00 H new ATOM 0 HB ILE A 6 4.690 4.608 0.729 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.044 5.223 0.756 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.241 5.961 -0.616 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.838 6.565 -0.500 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.911 6.271 0.990 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.113 7.582 0.934 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.783 7.535 0.447 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.105 8.106 0.599 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.919 7.357 1.993 1.00 0.00 H new ATOM 91 N THR A 7 3.396 3.859 3.006 1.00 0.00 N ATOM 92 CA THR A 7 2.147 3.289 3.496 1.00 0.00 C ATOM 93 C THR A 7 2.009 3.482 5.002 1.00 0.00 C ATOM 94 O THR A 7 0.900 3.603 5.523 1.00 0.00 O ATOM 95 CB THR A 7 2.049 1.787 3.171 1.00 0.00 C ATOM 96 OG1 THR A 7 0.728 1.310 3.453 1.00 0.00 O ATOM 97 CG2 THR A 7 3.063 0.991 3.979 1.00 0.00 C ATOM 0 H THR A 7 4.010 3.191 2.540 1.00 0.00 H new ATOM 0 HA THR A 7 1.339 3.816 2.989 1.00 0.00 H new ATOM 0 HB THR A 7 2.266 1.652 2.111 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.673 0.354 3.242 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.975 -0.067 3.732 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.069 1.336 3.741 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.872 1.133 5.043 1.00 0.00 H new ATOM 105 N ILE A 8 3.142 3.511 5.697 1.00 0.00 N ATOM 106 CA ILE A 8 3.146 3.691 7.143 1.00 0.00 C ATOM 107 C ILE A 8 3.116 5.170 7.513 1.00 0.00 C ATOM 108 O ILE A 8 2.534 5.554 8.527 1.00 0.00 O ATOM 109 CB ILE A 8 4.383 3.038 7.788 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.663 3.698 7.272 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.400 1.543 7.505 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.183 4.795 8.174 1.00 0.00 C ATOM 0 H ILE A 8 4.068 3.412 5.282 1.00 0.00 H new ATOM 0 HA ILE A 8 2.248 3.205 7.524 1.00 0.00 H new ATOM 0 HB ILE A 8 4.332 3.184 8.867 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.434 2.936 7.158 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.475 4.112 6.281 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.280 1.095 7.967 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.501 1.085 7.917 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.431 1.377 6.428 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.092 5.218 7.746 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.429 5.576 8.268 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.403 4.383 9.159 1.00 0.00 H new ATOM 124 N GLU A 9 3.745 5.995 6.682 1.00 0.00 N ATOM 125 CA GLU A 9 3.789 7.433 6.922 1.00 0.00 C ATOM 126 C GLU A 9 2.391 8.041 6.842 1.00 0.00 C ATOM 127 O GLU A 9 2.080 9.004 7.542 1.00 0.00 O ATOM 128 CB GLU A 9 4.712 8.114 5.910 1.00 0.00 C ATOM 129 CG GLU A 9 4.647 9.631 5.951 1.00 0.00 C ATOM 130 CD GLU A 9 5.635 10.284 5.004 1.00 0.00 C ATOM 131 OE1 GLU A 9 5.959 11.472 5.209 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.085 9.605 4.057 1.00 0.00 O ATOM 0 H GLU A 9 4.231 5.693 5.837 1.00 0.00 H new ATOM 0 HA GLU A 9 4.181 7.596 7.926 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.738 7.798 6.097 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.451 7.775 4.908 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.638 9.954 5.697 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.844 9.972 6.967 1.00 0.00 H new ATOM 139 N PHE A 10 1.553 7.470 5.983 1.00 0.00 N ATOM 140 CA PHE A 10 0.189 7.956 5.809 1.00 0.00 C ATOM 141 C PHE A 10 -0.752 7.306 6.818 1.00 0.00 C ATOM 142 O PHE A 10 -1.533 7.987 7.483 1.00 0.00 O ATOM 143 CB PHE A 10 -0.297 7.674 4.386 1.00 0.00 C ATOM 144 CG PHE A 10 -1.718 8.097 4.143 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.767 7.228 4.396 1.00 0.00 C ATOM 146 CD2 PHE A 10 -2.004 9.365 3.661 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.075 7.615 4.174 1.00 0.00 C ATOM 148 CE2 PHE A 10 -3.311 9.757 3.438 1.00 0.00 C ATOM 149 CZ PHE A 10 -4.347 8.880 3.693 1.00 0.00 C ATOM 0 H PHE A 10 1.794 6.671 5.397 1.00 0.00 H new ATOM 0 HA PHE A 10 0.188 9.033 5.979 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.353 8.190 3.680 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.204 6.607 4.184 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.560 6.237 4.771 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.197 10.054 3.458 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.884 6.928 4.377 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.522 10.748 3.065 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.368 9.183 3.516 1.00 0.00 H new ATOM 159 N SER A 11 -0.673 5.983 6.926 1.00 0.00 N ATOM 160 CA SER A 11 -1.521 5.240 7.850 1.00 0.00 C ATOM 161 C SER A 11 -1.300 5.707 9.286 1.00 0.00 C ATOM 162 O SER A 11 -2.190 5.598 10.130 1.00 0.00 O ATOM 163 CB SER A 11 -1.238 3.740 7.741 1.00 0.00 C ATOM 164 OG SER A 11 -2.329 2.978 8.229 1.00 0.00 O ATOM 0 H SER A 11 -0.030 5.404 6.385 1.00 0.00 H new ATOM 0 HA SER A 11 -2.561 5.428 7.581 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.044 3.478 6.701 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.338 3.495 8.305 1.00 0.00 H new ATOM 0 HG SER A 11 -2.124 2.023 8.147 1.00 0.00 H new ATOM 170 N SER A 12 -0.107 6.228 9.555 1.00 0.00 N ATOM 171 CA SER A 12 0.233 6.709 10.889 1.00 0.00 C ATOM 172 C SER A 12 -0.190 8.164 11.066 1.00 0.00 C ATOM 173 O SER A 12 -0.891 8.508 12.018 1.00 0.00 O ATOM 174 CB SER A 12 1.737 6.570 11.135 1.00 0.00 C ATOM 175 OG SER A 12 2.086 7.031 12.429 1.00 0.00 O ATOM 0 H SER A 12 0.640 6.328 8.867 1.00 0.00 H new ATOM 0 HA SER A 12 -0.305 6.101 11.616 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.032 5.526 11.025 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.286 7.137 10.383 1.00 0.00 H new ATOM 0 HG SER A 12 3.052 6.930 12.563 1.00 0.00 H new ATOM 181 N LYS A 13 0.241 9.016 10.141 1.00 0.00 N ATOM 182 CA LYS A 13 -0.093 10.434 10.192 1.00 0.00 C ATOM 183 C LYS A 13 -1.604 10.637 10.226 1.00 0.00 C ATOM 184 O LYS A 13 -2.125 11.358 11.077 1.00 0.00 O ATOM 185 CB LYS A 13 0.503 11.163 8.985 1.00 0.00 C ATOM 186 CG LYS A 13 1.954 11.571 9.176 1.00 0.00 C ATOM 187 CD LYS A 13 2.351 12.681 8.218 1.00 0.00 C ATOM 188 CE LYS A 13 2.800 12.125 6.876 1.00 0.00 C ATOM 189 NZ LYS A 13 2.555 13.089 5.767 1.00 0.00 N ATOM 0 H LYS A 13 0.823 8.748 9.347 1.00 0.00 H new ATOM 0 HA LYS A 13 0.332 10.849 11.106 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.428 10.519 8.109 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.092 12.053 8.779 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.108 11.903 10.203 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.600 10.707 9.021 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.507 13.354 8.070 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.156 13.271 8.656 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.862 11.884 6.920 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.270 11.195 6.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.874 12.673 4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.538 13.300 5.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.081 13.968 5.948 1.00 0.00 H new