USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 106 hydrogens (28 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 NoAdj-H: A 6 DTR HN2 : A 6 DTR N : A 5 PHE C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 PHE C :(H bumps) USER MOD NoAdj-H: A 7 IAM HN2 : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -167:sc= 1.36 (180deg=1.28) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -136:sc= 1.56! USER MOD Single : A 10 LYS NZ :NH3+ -147:sc= -17.3! (180deg=-18.6!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -5.600 -7.317 2.355 1.00 0.00 N ATOM 2 CA TYR A 1 -4.573 -7.884 1.499 1.00 0.00 C ATOM 3 C TYR A 1 -3.393 -6.923 1.347 1.00 0.00 C ATOM 4 O TYR A 1 -3.271 -5.959 2.103 1.00 0.00 O ATOM 5 CB TYR A 1 -5.229 -8.088 0.132 1.00 0.00 C ATOM 6 CG TYR A 1 -6.579 -7.381 -0.024 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.639 -6.004 -0.040 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.735 -8.125 -0.145 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.908 -5.341 -0.186 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.005 -7.464 -0.290 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.028 -6.103 -0.303 1.00 0.00 C ATOM 12 OH TYR A 1 -10.228 -5.476 -0.440 1.00 0.00 O ATOM 0 H1 TYR A 1 -6.279 -8.059 2.621 1.00 0.00 H new ATOM 0 H2 TYR A 1 -5.160 -6.926 3.213 1.00 0.00 H new ATOM 0 H3 TYR A 1 -6.098 -6.559 1.845 1.00 0.00 H new ATOM 0 HA TYR A 1 -4.191 -8.813 1.922 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -4.551 -7.729 -0.642 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -5.368 -9.156 -0.037 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.734 -5.423 0.057 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.687 -9.204 -0.131 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.969 -4.263 -0.202 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.917 -8.034 -0.386 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.940 -6.145 -0.514 1.00 0.00 H new ATOM 24 N CYS A 2 -2.554 -7.215 0.364 1.00 0.00 N ATOM 25 CA CYS A 2 -1.388 -6.389 0.104 1.00 0.00 C ATOM 26 C CYS A 2 -1.868 -4.984 -0.267 1.00 0.00 C ATOM 27 O CYS A 2 -2.794 -4.831 -1.064 1.00 0.00 O ATOM 28 CB CYS A 2 -0.498 -6.993 -0.985 1.00 0.00 C ATOM 29 SG CYS A 2 1.039 -7.776 -0.374 1.00 0.00 S ATOM 0 H CYS A 2 -2.659 -8.013 -0.262 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.769 -6.337 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.075 -7.737 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.232 -6.209 -1.694 1.00 0.00 H new ATOM 34 N LYS A 3 -1.219 -3.994 0.329 1.00 0.00 N ATOM 35 CA LYS A 3 -1.568 -2.608 0.071 1.00 0.00 C ATOM 36 C LYS A 3 -0.360 -1.719 0.372 1.00 0.00 C ATOM 37 O LYS A 3 0.036 -1.575 1.529 1.00 0.00 O ATOM 38 CB LYS A 3 -2.827 -2.220 0.848 1.00 0.00 C ATOM 39 CG LYS A 3 -2.687 -2.570 2.331 1.00 0.00 C ATOM 40 CD LYS A 3 -3.855 -2.003 3.141 1.00 0.00 C ATOM 41 CE LYS A 3 -4.803 -3.118 3.589 1.00 0.00 C ATOM 42 NZ LYS A 3 -6.086 -3.033 2.858 1.00 0.00 N ATOM 0 H LYS A 3 -0.453 -4.125 0.990 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.815 -2.466 -0.981 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.011 -1.151 0.739 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.691 -2.736 0.429 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.649 -3.653 2.451 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.747 -2.173 2.715 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.474 -1.472 4.013 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.401 -1.276 2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.341 -4.089 3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.983 -3.041 4.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.717 -3.797 3.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.533 -2.113 3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.911 -3.129 1.837 1.00 0.00 H new ATOM 55 N GLU A 4 0.190 -1.142 -0.686 1.00 0.00 N ATOM 56 CA GLU A 4 1.343 -0.271 -0.549 1.00 0.00 C ATOM 57 C GLU A 4 0.894 1.175 -0.332 1.00 0.00 C ATOM 58 O GLU A 4 1.664 2.108 -0.552 1.00 0.00 O ATOM 59 CB GLU A 4 2.278 -0.392 -1.785 1.00 0.00 C ATOM 60 CG GLU A 4 2.443 -1.812 -2.423 1.00 0.00 C ATOM 61 CD GLU A 4 3.583 -2.032 -3.419 1.00 0.00 C ATOM 62 OE1 GLU A 4 3.810 -3.114 -3.944 1.00 0.00 O ATOM 0 H GLU A 4 -0.143 -1.261 -1.643 1.00 0.00 H new ATOM 0 HA GLU A 4 1.912 -0.584 0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.907 0.283 -2.556 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.267 -0.035 -1.497 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.568 -2.529 -1.611 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.509 -2.061 -2.927 1.00 0.00 H new ATOM 69 N PHE A 5 -0.353 1.315 0.096 1.00 0.00 N ATOM 70 CA PHE A 5 -0.915 2.632 0.345 1.00 0.00 C ATOM 71 C PHE A 5 -0.470 3.630 -0.727 1.00 0.00 C ATOM 72 O PHE A 5 -0.038 3.233 -1.808 1.00 0.00 O ATOM 73 CB PHE A 5 -0.387 3.094 1.704 1.00 0.00 C ATOM 74 CG PHE A 5 -0.591 2.075 2.830 1.00 0.00 C ATOM 75 CD1 PHE A 5 0.099 0.903 2.819 1.00 0.00 C ATOM 76 CD2 PHE A 5 -1.462 2.344 3.838 1.00 0.00 C ATOM 77 CE1 PHE A 5 -0.090 -0.041 3.862 1.00 0.00 C ATOM 78 CE2 PHE A 5 -1.651 1.400 4.882 1.00 0.00 C ATOM 79 CZ PHE A 5 -0.960 0.228 4.873 1.00 0.00 C ATOM 0 H PHE A 5 -0.989 0.538 0.276 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.004 2.581 0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.677 3.313 1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.882 4.026 1.977 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.790 0.691 2.017 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.010 3.275 3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.457 -0.972 3.853 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.343 1.612 5.683 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.102 -0.489 5.668 1.00 0.00 H new HETATM 89 N DTR A 6 -0.592 4.905 -0.390 1.00 0.00 N HETATM 90 CA DTR A 6 -0.208 5.963 -1.311 1.00 0.00 C HETATM 91 CB DTR A 6 -1.127 5.829 -2.527 1.00 0.00 C HETATM 92 CG DTR A 6 -2.513 6.443 -2.331 1.00 0.00 C HETATM 93 CD1 DTR A 6 -2.888 7.366 -1.436 1.00 0.00 C HETATM 94 NE1 DTR A 6 -4.228 7.676 -1.556 1.00 0.00 N HETATM 95 CE2 DTR A 6 -4.740 6.903 -2.595 1.00 0.00 C HETATM 96 CZ2 DTR A 6 -6.044 6.853 -3.104 1.00 0.00 C HETATM 97 CH2 DTR A 6 -6.263 5.966 -4.164 1.00 0.00 C HETATM 98 CZ3 DTR A 6 -5.208 5.200 -4.649 1.00 0.00 C HETATM 99 CE3 DTR A 6 -3.901 5.238 -4.151 1.00 0.00 C HETATM 100 CD2 DTR A 6 -3.706 6.135 -3.087 1.00 0.00 C HETATM 101 C DTR A 6 1.271 5.777 -1.652 1.00 0.00 C HETATM 102 O DTR A 6 2.135 6.407 -1.046 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -5.414 4.521 -5.477 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 -6.844 7.471 -2.697 1.00 0.00 H new HETATM 0 HH2 DTR A 6 -7.255 5.876 -4.607 1.00 0.00 H new HETATM 0 HE3 DTR A 6 -3.099 4.621 -4.556 1.00 0.00 H new HETATM 0 HE1 DTR A 6 -4.747 8.347 -0.989 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -2.218 7.817 -0.704 1.00 0.00 H new HETATM 0 HB3 DTR A 6 -0.649 6.303 -3.384 1.00 0.00 H new HETATM 0 HB2 DTR A 6 -1.240 4.772 -2.769 1.00 0.00 H new HETATM 0 HA DTR A 6 -0.318 6.966 -0.899 1.00 0.00 H new HETATM 113 N IAM A 7 1.517 4.910 -2.624 1.00 0.00 N HETATM 114 CA IAM A 7 2.877 4.635 -3.054 1.00 0.00 C HETATM 115 CB IAM A 7 3.187 5.597 -4.202 1.00 0.00 C HETATM 116 CG IAM A 7 2.821 5.052 -5.585 1.00 0.00 C HETATM 117 CD1 IAM A 7 1.559 4.609 -5.830 1.00 0.00 C HETATM 118 CE1 IAM A 7 1.219 4.104 -7.115 1.00 0.00 C HETATM 119 CZ IAM A 7 2.159 4.064 -8.097 1.00 0.00 C HETATM 120 CE2 IAM A 7 3.421 4.507 -7.853 1.00 0.00 C HETATM 121 CD2 IAM A 7 3.759 5.012 -6.570 1.00 0.00 C HETATM 122 CT IAM A 7 1.791 3.518 -9.488 1.00 0.00 C HETATM 123 NH IAM A 7 0.624 4.260 -10.014 1.00 0.00 N HETATM 124 CI IAM A 7 0.655 5.738 -10.075 1.00 0.00 C HETATM 125 CK1 IAM A 7 -0.245 6.316 -8.966 1.00 0.00 C HETATM 126 CK2 IAM A 7 0.141 6.205 -11.448 1.00 0.00 C HETATM 127 C IAM A 7 3.872 4.880 -1.919 1.00 0.00 C HETATM 128 O IAM A 7 4.830 5.632 -2.079 1.00 0.00 O HETATM 0 HK23 IAM A 7 0.777 5.796 -12.233 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -0.882 5.857 -11.591 1.00 0.00 H new HETATM 0 HK21 IAM A 7 0.163 7.294 -11.494 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -1.268 5.968 -9.109 1.00 0.00 H new HETATM 0 HK12 IAM A 7 0.118 5.985 -7.993 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -0.223 7.405 -9.010 1.00 0.00 H new HETATM 0 HT2 IAM A 7 2.638 3.621 -10.167 1.00 0.00 H new HETATM 0 HT1 IAM A 7 1.561 2.454 -9.424 1.00 0.00 H new HETATM 0 HI IAM A 7 1.678 6.087 -9.932 1.00 0.00 H new HETATM 0 HH IAM A 7 -0.201 3.753 -10.334 1.00 0.00 H new HETATM 0 HE2 IAM A 7 4.173 4.474 -8.642 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.207 3.750 -7.313 1.00 0.00 H new HETATM 0 HD2 IAM A 7 4.770 5.368 -6.374 1.00 0.00 H new HETATM 0 HD1 IAM A 7 0.808 4.641 -5.041 1.00 0.00 H new HETATM 0 HB1 IAM A 7 2.649 6.530 -4.036 1.00 0.00 H new HETATM 0 HB IAM A 7 4.251 5.835 -4.186 1.00 0.00 H new HETATM 0 HA IAM A 7 2.965 3.593 -3.360 1.00 0.00 H new ATOM 147 N THR A 8 3.609 4.227 -0.795 1.00 0.00 N ATOM 148 CA THR A 8 4.470 4.364 0.368 1.00 0.00 C ATOM 149 C THR A 8 4.769 2.991 0.975 1.00 0.00 C ATOM 150 O THR A 8 4.993 2.023 0.249 1.00 0.00 O ATOM 151 CB THR A 8 3.791 5.325 1.346 1.00 0.00 C ATOM 152 OG1 THR A 8 4.717 5.433 2.426 1.00 0.00 O ATOM 153 CG2 THR A 8 2.540 4.722 1.988 1.00 0.00 C ATOM 0 H THR A 8 2.813 3.603 -0.666 1.00 0.00 H new ATOM 0 HA THR A 8 5.439 4.783 0.096 1.00 0.00 H new ATOM 0 HB THR A 8 3.524 6.244 0.824 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.235 5.377 3.277 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.098 5.446 2.673 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.818 4.469 1.211 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.812 3.821 2.538 1.00 0.00 H new ATOM 161 N PHE A 9 4.763 2.950 2.299 1.00 0.00 N ATOM 162 CA PHE A 9 5.031 1.713 3.010 1.00 0.00 C ATOM 163 C PHE A 9 4.035 0.623 2.611 1.00 0.00 C ATOM 164 O PHE A 9 2.976 0.917 2.059 1.00 0.00 O ATOM 165 CB PHE A 9 4.873 2.011 4.502 1.00 0.00 C ATOM 166 CG PHE A 9 3.652 2.871 4.840 1.00 0.00 C ATOM 167 CD1 PHE A 9 2.424 2.295 4.947 1.00 0.00 C ATOM 168 CD2 PHE A 9 3.796 4.210 5.031 1.00 0.00 C ATOM 169 CE1 PHE A 9 1.291 3.093 5.259 1.00 0.00 C ATOM 170 CE2 PHE A 9 2.662 5.008 5.342 1.00 0.00 C ATOM 171 CZ PHE A 9 1.436 4.432 5.451 1.00 0.00 C ATOM 0 H PHE A 9 4.577 3.754 2.898 1.00 0.00 H new ATOM 0 HA PHE A 9 6.033 1.356 2.770 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.802 1.068 5.045 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.771 2.517 4.858 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.311 1.232 4.795 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.771 4.666 4.946 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.316 2.637 5.344 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.774 6.072 5.492 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.575 5.038 5.691 1.00 0.00 H new ATOM 181 N LYS A 10 4.409 -0.613 2.906 1.00 0.00 N ATOM 182 CA LYS A 10 3.561 -1.749 2.583 1.00 0.00 C ATOM 183 C LYS A 10 3.000 -2.343 3.877 1.00 0.00 C ATOM 184 O LYS A 10 3.628 -2.251 4.930 1.00 0.00 O ATOM 185 CB LYS A 10 4.321 -2.758 1.721 1.00 0.00 C ATOM 186 CG LYS A 10 4.316 -2.339 0.251 1.00 0.00 C ATOM 187 CD LYS A 10 5.707 -1.878 -0.193 1.00 0.00 C ATOM 188 CE LYS A 10 6.011 -2.347 -1.617 1.00 0.00 C ATOM 189 NZ LYS A 10 5.392 -1.435 -2.605 1.00 0.00 N ATOM 0 H LYS A 10 5.288 -0.853 3.365 1.00 0.00 H new ATOM 0 HA LYS A 10 2.709 -1.431 1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.348 -2.842 2.075 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.867 -3.744 1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.991 -3.175 -0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.597 -1.534 0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.767 -0.791 -0.144 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.460 -2.270 0.491 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.089 -2.383 -1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.634 -3.359 -1.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.106 -1.976 -3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.556 -0.982 -2.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.079 -0.704 -2.881 1.00 0.00 H new ATOM 201 N SER A 11 1.823 -2.940 3.754 1.00 0.00 N ATOM 202 CA SER A 11 1.171 -3.551 4.901 1.00 0.00 C ATOM 203 C SER A 11 0.358 -4.767 4.454 1.00 0.00 C ATOM 204 O SER A 11 -0.871 -4.747 4.501 1.00 0.00 O ATOM 205 CB SER A 11 0.286 -2.512 5.635 1.00 0.00 C ATOM 206 OG SER A 11 -0.142 -2.959 6.925 1.00 0.00 O ATOM 0 H SER A 11 1.304 -3.014 2.879 1.00 0.00 H new ATOM 0 HA SER A 11 1.929 -3.894 5.605 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.842 -1.581 5.745 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.589 -2.291 5.024 1.00 0.00 H new ATOM 0 HG SER A 11 -0.695 -2.267 7.344 1.00 0.00 H new ATOM 212 N CYS A 12 1.077 -5.795 4.030 1.00 0.00 N ATOM 213 CA CYS A 12 0.436 -7.018 3.576 1.00 0.00 C ATOM 214 C CYS A 12 -0.054 -7.789 4.802 1.00 0.00 C ATOM 215 O CYS A 12 -1.351 -7.927 5.014 1.00 0.00 O ATOM 216 CB CYS A 12 1.377 -7.861 2.710 1.00 0.00 C ATOM 217 SG CYS A 12 0.568 -8.732 1.320 1.00 0.00 S ATOM 0 H CYS A 12 2.096 -5.807 3.991 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.415 -6.771 2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.157 -7.213 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.869 -8.598 3.345 1.00 0.00 H new TER 222 CYS A 12