USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 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 Set 1.1: A 1 CYS N :NH3+ -149:sc= 0.101 (180deg=-0.769) USER MOD Set 1.2: A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.311! USER MOD Single : A 8 IYR OF : rot 3:sc= 1.01 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.862 -7.730 -2.014 1.00 0.00 N ATOM 2 CA CYS A 1 1.646 -7.239 -0.895 1.00 0.00 C ATOM 3 C CYS A 1 2.618 -6.177 -1.415 1.00 0.00 C ATOM 4 O CYS A 1 2.381 -5.576 -2.463 1.00 0.00 O ATOM 5 CB CYS A 1 2.376 -8.375 -0.174 1.00 0.00 C ATOM 6 SG CYS A 1 2.292 -8.304 1.653 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.083 -8.009 -1.680 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.769 -6.980 -2.728 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.337 -8.553 -2.436 1.00 0.00 H new ATOM 0 HA CYS A 1 0.983 -6.791 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.958 -9.325 -0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.423 -8.365 -0.476 1.00 0.00 H new ATOM 12 N LYS A 2 3.689 -5.979 -0.662 1.00 0.00 N ATOM 13 CA LYS A 2 4.696 -5.001 -1.035 1.00 0.00 C ATOM 14 C LYS A 2 4.007 -3.751 -1.585 1.00 0.00 C ATOM 15 O LYS A 2 4.333 -3.289 -2.678 1.00 0.00 O ATOM 16 CB LYS A 2 5.711 -5.618 -1.999 1.00 0.00 C ATOM 17 CG LYS A 2 6.761 -6.433 -1.243 1.00 0.00 C ATOM 18 CD LYS A 2 6.224 -7.819 -0.880 1.00 0.00 C ATOM 19 CE LYS A 2 7.192 -8.916 -1.325 1.00 0.00 C ATOM 20 NZ LYS A 2 7.203 -10.026 -0.347 1.00 0.00 N ATOM 0 H LYS A 2 3.882 -6.480 0.206 1.00 0.00 H new ATOM 0 HA LYS A 2 5.269 -4.692 -0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.195 -6.258 -2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.200 -4.830 -2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.657 -6.535 -1.855 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.053 -5.904 -0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.068 -7.882 0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.254 -7.972 -1.352 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.900 -9.291 -2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.196 -8.504 -1.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.865 -10.762 -0.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.503 -9.667 0.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.248 -10.430 -0.270 1.00 0.00 H new ATOM 33 N PHE A 3 3.067 -3.240 -0.804 1.00 0.00 N ATOM 34 CA PHE A 3 2.330 -2.051 -1.200 1.00 0.00 C ATOM 35 C PHE A 3 2.250 -1.046 -0.048 1.00 0.00 C ATOM 36 O PHE A 3 1.582 -0.021 -0.160 1.00 0.00 O ATOM 37 CB PHE A 3 0.916 -2.505 -1.564 1.00 0.00 C ATOM 38 CG PHE A 3 0.119 -1.474 -2.368 1.00 0.00 C ATOM 39 CD1 PHE A 3 0.677 -0.272 -2.674 1.00 0.00 C ATOM 40 CD2 PHE A 3 -1.147 -1.760 -2.775 1.00 0.00 C ATOM 41 CE1 PHE A 3 -0.061 0.684 -3.420 1.00 0.00 C ATOM 42 CE2 PHE A 3 -1.885 -0.805 -3.522 1.00 0.00 C ATOM 43 CZ PHE A 3 -1.327 0.398 -3.828 1.00 0.00 C ATOM 0 H PHE A 3 2.798 -3.627 0.101 1.00 0.00 H new ATOM 0 HA PHE A 3 2.830 -1.564 -2.037 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.979 -3.429 -2.139 1.00 0.00 H new ATOM 0 HB3 PHE A 3 0.372 -2.736 -0.648 1.00 0.00 H new ATOM 0 HD1 PHE A 3 1.682 -0.045 -2.349 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.591 -2.714 -2.530 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.382 1.638 -3.664 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.889 -1.033 -3.848 1.00 0.00 H new ATOM 0 HZ PHE A 3 -1.889 1.126 -4.395 1.00 0.00 H new ATOM 53 N PHE A 4 2.943 -1.377 1.032 1.00 0.00 N ATOM 54 CA PHE A 4 2.960 -0.515 2.202 1.00 0.00 C ATOM 55 C PHE A 4 3.403 0.901 1.833 1.00 0.00 C ATOM 56 O PHE A 4 3.538 1.227 0.655 1.00 0.00 O ATOM 57 CB PHE A 4 3.970 -1.114 3.182 1.00 0.00 C ATOM 58 CG PHE A 4 5.253 -1.623 2.520 1.00 0.00 C ATOM 59 CD1 PHE A 4 6.144 -0.740 1.996 1.00 0.00 C ATOM 60 CD2 PHE A 4 5.500 -2.959 2.457 1.00 0.00 C ATOM 61 CE1 PHE A 4 7.333 -1.213 1.381 1.00 0.00 C ATOM 62 CE2 PHE A 4 6.690 -3.433 1.843 1.00 0.00 C ATOM 63 CZ PHE A 4 7.581 -2.550 1.318 1.00 0.00 C ATOM 0 H PHE A 4 3.496 -2.229 1.121 1.00 0.00 H new ATOM 0 HA PHE A 4 1.961 -0.453 2.634 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.231 -0.360 3.925 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.497 -1.938 3.716 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.947 0.321 2.048 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.791 -3.659 2.874 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.041 -0.512 0.963 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.887 -4.494 1.793 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.486 -2.910 0.851 1.00 0.00 H new HETATM 73 N DTR A 5 3.614 1.708 2.864 1.00 0.00 N HETATM 74 CA DTR A 5 4.037 3.083 2.663 1.00 0.00 C HETATM 75 CB DTR A 5 4.127 3.714 4.055 1.00 0.00 C HETATM 76 CG DTR A 5 5.305 3.211 4.891 1.00 0.00 C HETATM 77 CD1 DTR A 5 5.643 1.943 5.164 1.00 0.00 C HETATM 78 NE1 DTR A 5 6.773 1.879 5.954 1.00 0.00 N HETATM 79 CE2 DTR A 5 7.182 3.184 6.199 1.00 0.00 C HETATM 80 CZ2 DTR A 5 8.273 3.647 6.945 1.00 0.00 C HETATM 81 CH2 DTR A 5 8.435 5.036 7.017 1.00 0.00 C HETATM 82 CZ3 DTR A 5 7.533 5.868 6.363 1.00 0.00 C HETATM 83 CE3 DTR A 5 6.437 5.421 5.613 1.00 0.00 C HETATM 84 CD2 DTR A 5 6.296 4.023 5.557 1.00 0.00 C HETATM 85 C DTR A 5 3.010 3.768 1.761 1.00 0.00 C HETATM 86 O DTR A 5 2.041 3.142 1.332 1.00 0.00 O HETATM 0 HZ3 DTR A 5 7.690 6.944 6.439 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 8.960 2.962 7.443 1.00 0.00 H new HETATM 0 HH2 DTR A 5 9.263 5.463 7.582 1.00 0.00 H new HETATM 0 HE3 DTR A 5 5.749 6.102 5.113 1.00 0.00 H new HETATM 0 HE1 DTR A 5 7.224 1.030 6.295 1.00 0.00 H new HETATM 0 HD1 DTR A 5 5.094 1.072 4.807 1.00 0.00 H new HETATM 0 HB3 DTR A 5 4.206 4.796 3.948 1.00 0.00 H new HETATM 0 HB2 DTR A 5 3.201 3.514 4.594 1.00 0.00 H new HETATM 0 HA DTR A 5 5.006 3.176 2.173 1.00 0.00 H new HETATM 0 H DTR A 5 3.444 1.359 3.807 1.00 0.00 H new HETATM 97 N IAM A 6 3.256 5.043 1.497 1.00 0.00 N HETATM 98 CA IAM A 6 2.363 5.819 0.653 1.00 0.00 C HETATM 99 CB IAM A 6 2.353 5.149 -0.722 1.00 0.00 C HETATM 100 CG IAM A 6 1.230 5.633 -1.641 1.00 0.00 C HETATM 101 CD1 IAM A 6 0.812 4.851 -2.673 1.00 0.00 C HETATM 102 CE1 IAM A 6 -0.231 5.300 -3.527 1.00 0.00 C HETATM 103 CZ IAM A 6 -0.810 6.511 -3.313 1.00 0.00 C HETATM 104 CE2 IAM A 6 -0.394 7.293 -2.280 1.00 0.00 C HETATM 105 CD2 IAM A 6 0.650 6.843 -1.426 1.00 0.00 C HETATM 106 CT IAM A 6 -1.941 6.997 -4.237 1.00 0.00 C HETATM 107 NH IAM A 6 -1.357 7.655 -5.425 1.00 0.00 N HETATM 108 CI IAM A 6 -1.751 9.037 -5.774 1.00 0.00 C HETATM 109 CK1 IAM A 6 -0.707 9.642 -6.732 1.00 0.00 C HETATM 110 CK2 IAM A 6 -1.829 9.887 -4.495 1.00 0.00 C HETATM 111 C IAM A 6 0.941 5.823 1.216 1.00 0.00 C HETATM 112 O IAM A 6 0.522 6.790 1.849 1.00 0.00 O HETATM 0 HK23 IAM A 6 -2.568 9.459 -3.818 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -0.855 9.900 -4.007 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -2.119 10.906 -4.752 1.00 0.00 H new HETATM 0 HK13 IAM A 6 0.269 9.654 -6.246 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -0.653 9.040 -7.639 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -0.997 10.661 -6.990 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -2.563 6.155 -4.543 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -2.588 7.693 -3.703 1.00 0.00 H new HETATM 0 HI IAM A 6 -2.726 9.025 -6.261 1.00 0.00 H new HETATM 0 HH IAM A 6 -0.682 7.156 -6.004 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -0.860 8.263 -2.107 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -0.567 4.674 -4.353 1.00 0.00 H new HETATM 0 HD2 IAM A 6 0.985 7.469 -0.599 1.00 0.00 H new HETATM 0 HD1 IAM A 6 1.277 3.880 -2.845 1.00 0.00 H new HETATM 0 HB1 IAM A 6 3.311 5.329 -1.210 1.00 0.00 H new HETATM 0 HB IAM A 6 2.261 4.071 -0.589 1.00 0.00 H new HETATM 0 HA IAM A 6 2.706 6.852 0.600 1.00 0.00 H new ATOM 131 N THR A 7 0.236 4.728 0.966 1.00 0.00 N ATOM 132 CA THR A 7 -1.130 4.593 1.439 1.00 0.00 C ATOM 133 C THR A 7 -1.454 3.124 1.719 1.00 0.00 C ATOM 134 O THR A 7 -0.570 2.345 2.073 1.00 0.00 O ATOM 135 CB THR A 7 -2.055 5.232 0.402 1.00 0.00 C ATOM 136 OG1 THR A 7 -3.350 5.145 0.992 1.00 0.00 O ATOM 137 CG2 THR A 7 -2.170 4.398 -0.875 1.00 0.00 C ATOM 0 H THR A 7 0.587 3.926 0.442 1.00 0.00 H new ATOM 0 HA THR A 7 -1.274 5.112 2.387 1.00 0.00 H new ATOM 0 HB THR A 7 -1.687 6.227 0.152 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.012 5.539 0.387 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.838 4.897 -1.577 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.185 4.288 -1.328 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.569 3.413 -0.632 1.00 0.00 H new HETATM 145 N IYR A 8 -2.724 2.788 1.548 1.00 0.00 N HETATM 146 CA IYR A 8 -3.177 1.427 1.778 1.00 0.00 C HETATM 147 CB IYR A 8 -4.574 1.305 1.102 1.00 0.00 C HETATM 148 CC IYR A 8 -5.796 1.478 2.011 1.00 0.00 C HETATM 149 CD IYR A 8 -6.621 2.598 1.861 1.00 0.00 C HETATM 150 CE IYR A 8 -7.732 2.764 2.681 1.00 0.00 C HETATM 151 IE IYR A 8 -8.964 4.485 2.442 1.00 0.00 I HETATM 152 CF IYR A 8 -8.028 1.811 3.653 1.00 0.00 C HETATM 153 OF IYR A 8 -9.118 1.975 4.461 1.00 0.00 O HETATM 154 CG IYR A 8 -7.213 0.692 3.806 1.00 0.00 C HETATM 155 CH IYR A 8 -6.100 0.523 2.987 1.00 0.00 C HETATM 156 C IYR A 8 -2.240 0.418 1.110 1.00 0.00 C HETATM 157 O IYR A 8 -1.310 0.803 0.402 1.00 0.00 O HETATM 0 HH IYR A 8 -5.465 -0.355 3.106 1.00 0.00 H new HETATM 0 HG IYR A 8 -7.447 -0.052 4.568 1.00 0.00 H new HETATM 0 HF IYR A 8 -9.603 2.784 4.196 1.00 0.00 H new HETATM 0 HD IYR A 8 -6.392 3.343 1.099 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -4.633 2.048 0.307 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -4.638 0.326 0.628 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.205 1.220 2.848 1.00 0.00 H new HETATM 0 H IYR A 8 -3.310 3.439 1.026 1.00 0.00 H new ATOM 166 N THR A 9 -2.518 -0.853 1.357 1.00 0.00 N ATOM 167 CA THR A 9 -1.711 -1.921 0.789 1.00 0.00 C ATOM 168 C THR A 9 -2.596 -2.911 0.030 1.00 0.00 C ATOM 169 O THR A 9 -3.806 -2.716 -0.073 1.00 0.00 O ATOM 170 CB THR A 9 -0.912 -2.566 1.924 1.00 0.00 C ATOM 171 OG1 THR A 9 -1.906 -3.159 2.755 1.00 0.00 O ATOM 172 CG2 THR A 9 -0.238 -1.530 2.827 1.00 0.00 C ATOM 0 H THR A 9 -3.291 -1.168 1.943 1.00 0.00 H new ATOM 0 HA THR A 9 -1.004 -1.535 0.054 1.00 0.00 H new ATOM 0 HB THR A 9 -0.155 -3.229 1.505 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.475 -3.601 3.516 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.316 -2.040 3.616 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.448 -0.924 2.236 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.997 -0.888 3.274 1.00 0.00 H new ATOM 180 N SER A 10 -1.958 -3.954 -0.481 1.00 0.00 N ATOM 181 CA SER A 10 -2.672 -4.975 -1.227 1.00 0.00 C ATOM 182 C SER A 10 -2.992 -6.162 -0.316 1.00 0.00 C ATOM 183 O SER A 10 -4.158 -6.448 -0.049 1.00 0.00 O ATOM 184 CB SER A 10 -1.850 -5.414 -2.465 1.00 0.00 C ATOM 185 OG SER A 10 -2.275 -6.672 -2.999 1.00 0.00 O ATOM 0 H SER A 10 -0.954 -4.113 -0.393 1.00 0.00 H new ATOM 0 HA SER A 10 -3.615 -4.562 -1.587 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.932 -4.650 -3.239 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.797 -5.478 -2.191 1.00 0.00 H new ATOM 0 HG SER A 10 -1.725 -6.899 -3.778 1.00 0.00 H new ATOM 191 N CYS A 11 -1.935 -6.820 0.139 1.00 0.00 N ATOM 192 CA CYS A 11 -2.089 -7.969 1.015 1.00 0.00 C ATOM 193 C CYS A 11 -2.723 -7.493 2.324 1.00 0.00 C ATOM 194 O CYS A 11 -1.959 -7.000 3.280 1.00 0.00 O ATOM 195 CB CYS A 11 -0.756 -8.682 1.252 1.00 0.00 C ATOM 196 SG CYS A 11 0.474 -7.714 2.202 1.00 0.00 S ATOM 0 H CYS A 11 -0.969 -6.579 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.740 -8.705 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.948 -9.616 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.324 -8.945 0.286 1.00 0.00 H new TER 201 CYS A 11