USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 94 hydrogens (36 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 5 DTR HN2 : A 5 DTR N : A 4 PHE C :(H bumps) USER MOD NoAdj-H: A 6 IAM HN2 : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 6 IAM H : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 8 IYR H2 : A 8 IYR N : A 7 THR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -145:sc= 0.0976 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -125:sc= -0.545 (180deg=-3.6!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.488! USER MOD Single : A 8 IYR OF : rot -0:sc= 1.06 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.431 -6.526 -3.703 1.00 0.00 N ATOM 2 CA CYS A 1 3.044 -6.306 -3.327 1.00 0.00 C ATOM 3 C CYS A 1 2.917 -4.887 -2.771 1.00 0.00 C ATOM 4 O CYS A 1 3.739 -4.023 -3.070 1.00 0.00 O ATOM 5 CB CYS A 1 2.555 -7.356 -2.329 1.00 0.00 C ATOM 6 SG CYS A 1 0.989 -8.185 -2.792 1.00 0.00 S ATOM 0 H1 CYS A 1 4.470 -7.130 -4.548 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.884 -5.613 -3.909 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.933 -6.993 -2.921 1.00 0.00 H new ATOM 0 HA CYS A 1 2.406 -6.410 -4.204 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.330 -8.114 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.424 -6.880 -1.357 1.00 0.00 H new ATOM 12 N LYS A 2 1.881 -4.690 -1.969 1.00 0.00 N ATOM 13 CA LYS A 2 1.636 -3.390 -1.367 1.00 0.00 C ATOM 14 C LYS A 2 1.821 -3.492 0.148 1.00 0.00 C ATOM 15 O LYS A 2 0.912 -3.170 0.912 1.00 0.00 O ATOM 16 CB LYS A 2 0.264 -2.857 -1.784 1.00 0.00 C ATOM 17 CG LYS A 2 0.274 -2.397 -3.243 1.00 0.00 C ATOM 18 CD LYS A 2 1.182 -1.180 -3.429 1.00 0.00 C ATOM 19 CE LYS A 2 2.524 -1.587 -4.041 1.00 0.00 C ATOM 20 NZ LYS A 2 3.629 -1.295 -3.103 1.00 0.00 N ATOM 0 H LYS A 2 1.201 -5.409 -1.722 1.00 0.00 H new ATOM 0 HA LYS A 2 2.360 -2.660 -1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.488 -3.634 -1.649 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.018 -2.025 -1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.616 -3.211 -3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.740 -2.150 -3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.691 -0.450 -4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.349 -0.695 -2.467 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.514 -2.650 -4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.682 -1.051 -4.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.335 -0.694 -3.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.254 -0.799 -2.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.076 -2.186 -2.805 1.00 0.00 H new ATOM 33 N PHE A 3 3.006 -3.938 0.538 1.00 0.00 N ATOM 34 CA PHE A 3 3.324 -4.084 1.948 1.00 0.00 C ATOM 35 C PHE A 3 2.739 -2.929 2.765 1.00 0.00 C ATOM 36 O PHE A 3 1.966 -3.152 3.695 1.00 0.00 O ATOM 37 CB PHE A 3 4.848 -4.060 2.069 1.00 0.00 C ATOM 38 CG PHE A 3 5.360 -3.415 3.359 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.529 -4.172 4.477 1.00 0.00 C ATOM 40 CD2 PHE A 3 5.645 -2.086 3.388 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.003 -3.575 5.674 1.00 0.00 C ATOM 42 CE2 PHE A 3 6.119 -1.487 4.586 1.00 0.00 C ATOM 43 CZ PHE A 3 6.287 -2.245 5.703 1.00 0.00 C ATOM 0 H PHE A 3 3.758 -4.203 -0.098 1.00 0.00 H new ATOM 0 HA PHE A 3 2.902 -5.013 2.330 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.223 -5.082 2.012 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.261 -3.521 1.217 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.302 -5.228 4.453 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.511 -1.486 2.500 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.138 -4.176 6.561 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.346 -0.431 4.610 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.646 -1.790 6.614 1.00 0.00 H new ATOM 53 N PHE A 4 3.132 -1.722 2.387 1.00 0.00 N ATOM 54 CA PHE A 4 2.659 -0.532 3.073 1.00 0.00 C ATOM 55 C PHE A 4 3.323 0.726 2.509 1.00 0.00 C ATOM 56 O PHE A 4 3.858 0.707 1.403 1.00 0.00 O ATOM 57 CB PHE A 4 3.042 -0.681 4.545 1.00 0.00 C ATOM 58 CG PHE A 4 1.847 -0.706 5.502 1.00 0.00 C ATOM 59 CD1 PHE A 4 0.960 0.323 5.505 1.00 0.00 C ATOM 60 CD2 PHE A 4 1.675 -1.758 6.347 1.00 0.00 C ATOM 61 CE1 PHE A 4 -0.150 0.301 6.392 1.00 0.00 C ATOM 62 CE2 PHE A 4 0.565 -1.780 7.233 1.00 0.00 C ATOM 63 CZ PHE A 4 -0.322 -0.750 7.237 1.00 0.00 C ATOM 0 H PHE A 4 3.773 -1.542 1.614 1.00 0.00 H new ATOM 0 HA PHE A 4 1.582 -0.431 2.942 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.613 -1.601 4.670 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.700 0.142 4.823 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.098 1.157 4.833 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.381 -2.575 6.344 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.856 1.118 6.395 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.426 -2.615 7.904 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.165 -0.767 7.912 1.00 0.00 H new HETATM 73 N DTR A 5 3.264 1.790 3.298 1.00 0.00 N HETATM 74 CA DTR A 5 3.853 3.055 2.892 1.00 0.00 C HETATM 75 CB DTR A 5 3.676 4.012 4.073 1.00 0.00 C HETATM 76 CG DTR A 5 4.582 3.702 5.266 1.00 0.00 C HETATM 77 CD1 DTR A 5 4.520 2.654 6.100 1.00 0.00 C HETATM 78 NE1 DTR A 5 5.508 2.713 7.061 1.00 0.00 N HETATM 79 CE2 DTR A 5 6.246 3.868 6.828 1.00 0.00 C HETATM 80 CZ2 DTR A 5 7.350 4.373 7.526 1.00 0.00 C HETATM 81 CH2 DTR A 5 7.891 5.573 7.052 1.00 0.00 C HETATM 82 CZ3 DTR A 5 7.325 6.192 5.944 1.00 0.00 C HETATM 83 CE3 DTR A 5 6.221 5.701 5.235 1.00 0.00 C HETATM 84 CD2 DTR A 5 5.697 4.494 5.729 1.00 0.00 C HETATM 85 C DTR A 5 3.136 3.526 1.627 1.00 0.00 C HETATM 86 O DTR A 5 2.232 2.852 1.133 1.00 0.00 O HETATM 0 HZ3 DTR A 5 7.772 7.126 5.602 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 7.766 3.859 8.392 1.00 0.00 H new HETATM 0 HH2 DTR A 5 8.752 6.020 7.549 1.00 0.00 H new HETATM 0 HE3 DTR A 5 5.802 6.214 4.369 1.00 0.00 H new HETATM 0 HE1 DTR A 5 5.668 2.034 7.805 1.00 0.00 H new HETATM 0 HD1 DTR A 5 3.782 1.856 6.028 1.00 0.00 H new HETATM 0 HB3 DTR A 5 3.872 5.030 3.735 1.00 0.00 H new HETATM 0 HB2 DTR A 5 2.637 3.980 4.401 1.00 0.00 H new HETATM 0 HA DTR A 5 4.914 2.987 2.652 1.00 0.00 H new HETATM 0 H DTR A 5 2.846 1.696 4.223 1.00 0.00 H new HETATM 97 N IAM A 6 3.564 4.680 1.137 1.00 0.00 N HETATM 98 CA IAM A 6 2.973 5.249 -0.062 1.00 0.00 C HETATM 99 CB IAM A 6 3.177 4.233 -1.188 1.00 0.00 C HETATM 100 CG IAM A 6 2.166 4.358 -2.329 1.00 0.00 C HETATM 101 CD1 IAM A 6 1.613 5.566 -2.618 1.00 0.00 C HETATM 102 CE1 IAM A 6 0.674 5.682 -3.678 1.00 0.00 C HETATM 103 CZ IAM A 6 0.328 4.585 -4.402 1.00 0.00 C HETATM 104 CE2 IAM A 6 0.881 3.376 -4.114 1.00 0.00 C HETATM 105 CD2 IAM A 6 1.820 3.261 -3.054 1.00 0.00 C HETATM 106 CT IAM A 6 -0.688 4.711 -5.552 1.00 0.00 C HETATM 107 NH IAM A 6 0.021 4.619 -6.846 1.00 0.00 N HETATM 108 CI IAM A 6 -0.501 3.742 -7.916 1.00 0.00 C HETATM 109 CK1 IAM A 6 0.345 3.923 -9.189 1.00 0.00 C HETATM 110 CK2 IAM A 6 -1.965 4.111 -8.214 1.00 0.00 C HETATM 111 C IAM A 6 1.474 5.490 0.126 1.00 0.00 C HETATM 112 O IAM A 6 1.046 6.622 0.343 1.00 0.00 O HETATM 0 HK23 IAM A 6 -2.564 3.980 -7.313 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -2.020 5.150 -8.538 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -2.350 3.465 -9.003 1.00 0.00 H new HETATM 0 HK13 IAM A 6 0.294 4.962 -9.515 1.00 0.00 H new HETATM 0 HK12 IAM A 6 1.381 3.659 -8.978 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -0.041 3.276 -9.977 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -1.437 3.922 -5.478 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -1.218 5.661 -5.482 1.00 0.00 H new HETATM 0 HI IAM A 6 -0.448 2.703 -7.591 1.00 0.00 H new HETATM 0 HH IAM A 6 0.871 5.161 -7.001 1.00 0.00 H new HETATM 0 HE2 IAM A 6 0.604 2.497 -4.696 1.00 0.00 H new HETATM 0 HE1 IAM A 6 0.231 6.651 -3.910 1.00 0.00 H new HETATM 0 HD2 IAM A 6 2.263 2.293 -2.822 1.00 0.00 H new HETATM 0 HD1 IAM A 6 1.890 6.445 -2.037 1.00 0.00 H new HETATM 0 HB1 IAM A 6 4.182 4.351 -1.592 1.00 0.00 H new HETATM 0 HB IAM A 6 3.117 3.227 -0.772 1.00 0.00 H new HETATM 0 HA IAM A 6 3.442 6.207 -0.288 1.00 0.00 H new ATOM 131 N THR A 7 0.717 4.406 0.034 1.00 0.00 N ATOM 132 CA THR A 7 -0.725 4.486 0.193 1.00 0.00 C ATOM 133 C THR A 7 -1.258 3.218 0.861 1.00 0.00 C ATOM 134 O THR A 7 -0.540 2.557 1.610 1.00 0.00 O ATOM 135 CB THR A 7 -1.338 4.749 -1.185 1.00 0.00 C ATOM 136 OG1 THR A 7 -2.724 4.938 -0.918 1.00 0.00 O ATOM 137 CG2 THR A 7 -1.296 3.515 -2.089 1.00 0.00 C ATOM 0 H THR A 7 1.075 3.468 -0.148 1.00 0.00 H new ATOM 0 HA THR A 7 -1.006 5.307 0.853 1.00 0.00 H new ATOM 0 HB THR A 7 -0.808 5.570 -1.668 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.198 5.116 -1.757 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.743 3.755 -3.054 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.261 3.206 -2.235 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.854 2.703 -1.623 1.00 0.00 H new HETATM 145 N IYR A 8 -2.514 2.915 0.568 1.00 0.00 N HETATM 146 CA IYR A 8 -3.153 1.738 1.132 1.00 0.00 C HETATM 147 CB IYR A 8 -4.509 1.570 0.386 1.00 0.00 C HETATM 148 CC IYR A 8 -4.491 1.789 -1.131 1.00 0.00 C HETATM 149 CD IYR A 8 -5.278 2.797 -1.696 1.00 0.00 C HETATM 150 CE IYR A 8 -5.269 3.004 -3.072 1.00 0.00 C HETATM 151 IE IYR A 8 -6.488 4.537 -3.909 1.00 0.00 I HETATM 152 CF IYR A 8 -4.472 2.207 -3.890 1.00 0.00 C HETATM 153 OF IYR A 8 -4.465 2.407 -5.242 1.00 0.00 O HETATM 154 CG IYR A 8 -3.684 1.203 -3.334 1.00 0.00 C HETATM 155 CH IYR A 8 -3.690 0.994 -1.957 1.00 0.00 C HETATM 156 C IYR A 8 -2.314 0.485 0.878 1.00 0.00 C HETATM 157 O IYR A 8 -1.326 0.533 0.148 1.00 0.00 O HETATM 0 HH IYR A 8 -3.070 0.210 -1.523 1.00 0.00 H new HETATM 0 HG IYR A 8 -3.062 0.580 -3.977 1.00 0.00 H new HETATM 0 HF IYR A 8 -5.073 3.142 -5.467 1.00 0.00 H new HETATM 0 HD IYR A 8 -5.901 3.423 -1.057 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -4.882 0.564 0.580 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -5.226 2.266 0.822 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.275 1.860 2.208 1.00 0.00 H new HETATM 0 H IYR A 8 -2.977 3.441 -0.173 1.00 0.00 H new ATOM 166 N THR A 9 -2.740 -0.609 1.493 1.00 0.00 N ATOM 167 CA THR A 9 -2.040 -1.873 1.343 1.00 0.00 C ATOM 168 C THR A 9 -3.009 -2.966 0.884 1.00 0.00 C ATOM 169 O THR A 9 -4.209 -2.885 1.140 1.00 0.00 O ATOM 170 CB THR A 9 -1.349 -2.193 2.670 1.00 0.00 C ATOM 171 OG1 THR A 9 -2.409 -2.628 3.517 1.00 0.00 O ATOM 172 CG2 THR A 9 -0.805 -0.942 3.363 1.00 0.00 C ATOM 0 H THR A 9 -3.562 -0.646 2.096 1.00 0.00 H new ATOM 0 HA THR A 9 -1.275 -1.812 0.569 1.00 0.00 H new ATOM 0 HB THR A 9 -0.533 -2.894 2.495 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.049 -2.858 4.399 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.325 -1.225 4.300 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.077 -0.454 2.715 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.625 -0.254 3.569 1.00 0.00 H new ATOM 180 N SER A 10 -2.450 -3.962 0.213 1.00 0.00 N ATOM 181 CA SER A 10 -3.249 -5.071 -0.284 1.00 0.00 C ATOM 182 C SER A 10 -2.818 -6.372 0.396 1.00 0.00 C ATOM 183 O SER A 10 -3.573 -6.947 1.180 1.00 0.00 O ATOM 184 CB SER A 10 -3.136 -5.169 -1.826 1.00 0.00 C ATOM 185 OG SER A 10 -4.317 -5.699 -2.439 1.00 0.00 O ATOM 0 H SER A 10 -1.454 -4.025 0.002 1.00 0.00 H new ATOM 0 HA SER A 10 -4.297 -4.896 -0.042 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.934 -4.179 -2.234 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.285 -5.799 -2.084 1.00 0.00 H new ATOM 0 HG SER A 10 -4.192 -5.737 -3.410 1.00 0.00 H new ATOM 191 N CYS A 11 -1.607 -6.799 0.072 1.00 0.00 N ATOM 192 CA CYS A 11 -1.068 -8.022 0.641 1.00 0.00 C ATOM 193 C CYS A 11 -1.135 -7.913 2.166 1.00 0.00 C ATOM 194 O CYS A 11 -1.633 -6.825 2.723 1.00 0.00 O ATOM 195 CB CYS A 11 0.356 -8.295 0.150 1.00 0.00 C ATOM 196 SG CYS A 11 0.468 -9.406 -1.300 1.00 0.00 S ATOM 0 H CYS A 11 -0.983 -6.320 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.665 -8.873 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.827 -7.345 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.930 -8.729 0.968 1.00 0.00 H new TER 201 CYS A 11