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 Single : A 1 CYS N :NH3+ -150:sc= 0.0812 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -141:sc= 0.37! USER MOD Single : A 8 IYR OF : rot -0:sc= 1.06 USER MOD Single : A 9 THR OG1 : rot 125:sc= -1.91! USER MOD Single : A 10 SER OG : rot 180:sc= 0.00772 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.831 -7.139 -4.271 1.00 0.00 N ATOM 2 CA CYS A 1 3.532 -6.858 -3.684 1.00 0.00 C ATOM 3 C CYS A 1 3.534 -5.414 -3.180 1.00 0.00 C ATOM 4 O CYS A 1 4.327 -4.593 -3.640 1.00 0.00 O ATOM 5 CB CYS A 1 3.188 -7.851 -2.571 1.00 0.00 C ATOM 6 SG CYS A 1 1.571 -8.688 -2.762 1.00 0.00 S ATOM 0 H1 CYS A 1 4.725 -7.844 -5.028 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.230 -6.264 -4.666 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.469 -7.511 -3.539 1.00 0.00 H new ATOM 0 HA CYS A 1 2.755 -6.976 -4.440 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.970 -8.609 -2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.198 -7.324 -1.617 1.00 0.00 H new ATOM 12 N LYS A 2 2.637 -5.147 -2.243 1.00 0.00 N ATOM 13 CA LYS A 2 2.525 -3.817 -1.672 1.00 0.00 C ATOM 14 C LYS A 2 2.296 -3.931 -0.164 1.00 0.00 C ATOM 15 O LYS A 2 1.208 -3.635 0.328 1.00 0.00 O ATOM 16 CB LYS A 2 1.446 -3.011 -2.398 1.00 0.00 C ATOM 17 CG LYS A 2 1.979 -2.441 -3.714 1.00 0.00 C ATOM 18 CD LYS A 2 2.706 -1.115 -3.484 1.00 0.00 C ATOM 19 CE LYS A 2 2.514 -0.171 -4.673 1.00 0.00 C ATOM 20 NZ LYS A 2 3.825 0.229 -5.232 1.00 0.00 N ATOM 0 H LYS A 2 1.981 -5.830 -1.865 1.00 0.00 H new ATOM 0 HA LYS A 2 3.453 -3.263 -1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.583 -3.647 -2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.102 -2.198 -1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.659 -3.157 -4.175 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.154 -2.291 -4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.331 -0.643 -2.576 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.769 -1.301 -3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.918 -0.662 -5.442 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.961 0.714 -4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.678 0.869 -6.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.381 0.716 -4.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.339 -0.617 -5.551 1.00 0.00 H new ATOM 33 N PHE A 3 3.341 -4.359 0.530 1.00 0.00 N ATOM 34 CA PHE A 3 3.267 -4.517 1.973 1.00 0.00 C ATOM 35 C PHE A 3 2.578 -3.316 2.621 1.00 0.00 C ATOM 36 O PHE A 3 1.696 -3.480 3.462 1.00 0.00 O ATOM 37 CB PHE A 3 4.706 -4.603 2.487 1.00 0.00 C ATOM 38 CG PHE A 3 5.482 -3.288 2.387 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.450 -2.402 3.417 1.00 0.00 C ATOM 40 CD2 PHE A 3 6.203 -3.007 1.268 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.172 -1.181 3.326 1.00 0.00 C ATOM 42 CE2 PHE A 3 6.924 -1.788 1.177 1.00 0.00 C ATOM 43 CZ PHE A 3 6.893 -0.900 2.208 1.00 0.00 C ATOM 0 H PHE A 3 4.243 -4.601 0.120 1.00 0.00 H new ATOM 0 HA PHE A 3 2.692 -5.409 2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.690 -4.926 3.528 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.237 -5.370 1.923 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.876 -2.626 4.304 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.227 -3.711 0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.148 -0.477 4.144 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.497 -1.565 0.289 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.441 0.028 2.138 1.00 0.00 H new ATOM 53 N PHE A 4 3.006 -2.132 2.205 1.00 0.00 N ATOM 54 CA PHE A 4 2.439 -0.903 2.735 1.00 0.00 C ATOM 55 C PHE A 4 3.243 0.314 2.272 1.00 0.00 C ATOM 56 O PHE A 4 3.992 0.234 1.299 1.00 0.00 O ATOM 57 CB PHE A 4 2.512 -0.999 4.260 1.00 0.00 C ATOM 58 CG PHE A 4 1.150 -0.932 4.954 1.00 0.00 C ATOM 59 CD1 PHE A 4 0.259 0.036 4.609 1.00 0.00 C ATOM 60 CD2 PHE A 4 0.831 -1.841 5.915 1.00 0.00 C ATOM 61 CE1 PHE A 4 -1.006 0.098 5.253 1.00 0.00 C ATOM 62 CE2 PHE A 4 -0.433 -1.779 6.558 1.00 0.00 C ATOM 63 CZ PHE A 4 -1.324 -0.810 6.214 1.00 0.00 C ATOM 0 H PHE A 4 3.738 -1.998 1.508 1.00 0.00 H new ATOM 0 HA PHE A 4 1.414 -0.783 2.384 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.001 -1.934 4.532 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.139 -0.190 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.513 0.757 3.846 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.539 -2.609 6.188 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.715 0.866 4.979 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.687 -2.501 7.320 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.285 -0.762 6.705 1.00 0.00 H new HETATM 73 N DTR A 5 3.060 1.412 2.991 1.00 0.00 N HETATM 74 CA DTR A 5 3.758 2.644 2.667 1.00 0.00 C HETATM 75 CB DTR A 5 3.881 3.428 3.975 1.00 0.00 C HETATM 76 CG DTR A 5 4.970 2.906 4.914 1.00 0.00 C HETATM 77 CD1 DTR A 5 4.970 1.773 5.630 1.00 0.00 C HETATM 78 NE1 DTR A 5 6.129 1.638 6.366 1.00 0.00 N HETATM 79 CE2 DTR A 5 6.919 2.753 6.103 1.00 0.00 C HETATM 80 CZ2 DTR A 5 8.185 3.083 6.603 1.00 0.00 C HETATM 81 CH2 DTR A 5 8.739 4.285 6.152 1.00 0.00 C HETATM 82 CZ3 DTR A 5 8.029 5.076 5.255 1.00 0.00 C HETATM 83 CE3 DTR A 5 6.764 4.762 4.744 1.00 0.00 C HETATM 84 CD2 DTR A 5 6.228 3.548 5.212 1.00 0.00 C HETATM 85 C DTR A 5 2.946 3.381 1.600 1.00 0.00 C HETATM 86 O DTR A 5 1.924 2.879 1.136 1.00 0.00 O HETATM 0 HZ3 DTR A 5 8.491 6.007 4.926 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 8.711 2.437 7.306 1.00 0.00 H new HETATM 0 HH2 DTR A 5 9.722 4.600 6.502 1.00 0.00 H new HETATM 0 HE3 DTR A 5 6.237 5.406 4.040 1.00 0.00 H new HETATM 0 HE1 DTR A 5 6.363 0.864 6.988 1.00 0.00 H new HETATM 0 HD1 DTR A 5 4.156 1.048 5.631 1.00 0.00 H new HETATM 0 HB3 DTR A 5 4.087 4.473 3.742 1.00 0.00 H new HETATM 0 HB2 DTR A 5 2.923 3.400 4.495 1.00 0.00 H new HETATM 0 HA DTR A 5 4.756 2.487 2.259 1.00 0.00 H new HETATM 0 H DTR A 5 2.764 1.231 3.950 1.00 0.00 H new HETATM 97 N IAM A 6 3.432 4.561 1.243 1.00 0.00 N HETATM 98 CA IAM A 6 2.763 5.372 0.239 1.00 0.00 C HETATM 99 CB IAM A 6 2.745 4.557 -1.055 1.00 0.00 C HETATM 100 CG IAM A 6 1.745 5.065 -2.096 1.00 0.00 C HETATM 101 CD1 IAM A 6 1.328 6.359 -2.063 1.00 0.00 C HETATM 102 CE1 IAM A 6 0.400 6.831 -3.030 1.00 0.00 C HETATM 103 CZ IAM A 6 -0.071 5.989 -3.987 1.00 0.00 C HETATM 104 CE2 IAM A 6 0.347 4.695 -4.022 1.00 0.00 C HETATM 105 CD2 IAM A 6 1.275 4.224 -3.054 1.00 0.00 C HETATM 106 CT IAM A 6 -1.074 6.501 -5.036 1.00 0.00 C HETATM 107 NH IAM A 6 -0.338 7.132 -6.153 1.00 0.00 N HETATM 108 CI IAM A 6 0.374 6.291 -7.139 1.00 0.00 C HETATM 109 CK1 IAM A 6 1.674 6.993 -7.571 1.00 0.00 C HETATM 110 CK2 IAM A 6 -0.525 6.070 -8.368 1.00 0.00 C HETATM 111 C IAM A 6 1.323 5.680 0.653 1.00 0.00 C HETATM 112 O IAM A 6 1.040 6.761 1.168 1.00 0.00 O HETATM 0 HK23 IAM A 6 -1.444 5.571 -8.061 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -0.768 7.032 -8.819 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -0.001 5.450 -9.095 1.00 0.00 H new HETATM 0 HK13 IAM A 6 1.435 7.956 -8.022 1.00 0.00 H new HETATM 0 HK12 IAM A 6 2.311 7.148 -6.700 1.00 0.00 H new HETATM 0 HK11 IAM A 6 2.198 6.373 -8.298 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -1.682 5.676 -5.407 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -1.756 7.221 -4.583 1.00 0.00 H new HETATM 0 HI IAM A 6 0.616 5.328 -6.688 1.00 0.00 H new HETATM 0 HH IAM A 6 -0.322 8.148 -6.243 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -0.029 4.020 -4.791 1.00 0.00 H new HETATM 0 HE1 IAM A 6 0.066 7.868 -3.004 1.00 0.00 H new HETATM 0 HD2 IAM A 6 1.610 3.187 -3.080 1.00 0.00 H new HETATM 0 HD1 IAM A 6 1.706 7.034 -1.295 1.00 0.00 H new HETATM 0 HB1 IAM A 6 3.744 4.565 -1.491 1.00 0.00 H new HETATM 0 HB IAM A 6 2.510 3.520 -0.816 1.00 0.00 H new HETATM 0 HA IAM A 6 3.288 6.319 0.116 1.00 0.00 H new ATOM 131 N THR A 7 0.452 4.711 0.413 1.00 0.00 N ATOM 132 CA THR A 7 -0.952 4.866 0.756 1.00 0.00 C ATOM 133 C THR A 7 -1.594 3.499 1.001 1.00 0.00 C ATOM 134 O THR A 7 -0.922 2.559 1.421 1.00 0.00 O ATOM 135 CB THR A 7 -1.627 5.662 -0.363 1.00 0.00 C ATOM 136 OG1 THR A 7 -2.966 5.832 0.090 1.00 0.00 O ATOM 137 CG2 THR A 7 -1.770 4.851 -1.653 1.00 0.00 C ATOM 0 H THR A 7 0.691 3.816 -0.014 1.00 0.00 H new ATOM 0 HA THR A 7 -1.073 5.420 1.687 1.00 0.00 H new ATOM 0 HB THR A 7 -1.051 6.566 -0.564 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.582 5.740 -0.667 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.255 5.462 -2.415 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.783 4.549 -2.004 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.374 3.964 -1.460 1.00 0.00 H new HETATM 145 N IYR A 8 -2.889 3.432 0.729 1.00 0.00 N HETATM 146 CA IYR A 8 -3.630 2.196 0.916 1.00 0.00 C HETATM 147 CB IYR A 8 -4.963 2.356 0.128 1.00 0.00 C HETATM 148 CC IYR A 8 -6.194 2.781 0.937 1.00 0.00 C HETATM 149 CD IYR A 8 -6.756 4.045 0.734 1.00 0.00 C HETATM 150 CE IYR A 8 -7.874 4.440 1.463 1.00 0.00 C HETATM 151 IE IYR A 8 -8.702 6.377 1.144 1.00 0.00 I HETATM 152 CF IYR A 8 -8.438 3.573 2.395 1.00 0.00 C HETATM 153 OF IYR A 8 -9.534 3.960 3.113 1.00 0.00 O HETATM 154 CG IYR A 8 -7.886 2.312 2.600 1.00 0.00 C HETATM 155 CH IYR A 8 -6.767 1.914 1.872 1.00 0.00 C HETATM 156 C IYR A 8 -2.871 1.006 0.323 1.00 0.00 C HETATM 157 O IYR A 8 -2.284 1.115 -0.752 1.00 0.00 O HETATM 0 HH IYR A 8 -6.338 0.925 2.032 1.00 0.00 H new HETATM 0 HG IYR A 8 -8.329 1.635 3.331 1.00 0.00 H new HETATM 0 HF IYR A 8 -9.791 4.869 2.853 1.00 0.00 H new HETATM 0 HD IYR A 8 -6.317 4.723 0.002 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -4.805 3.090 -0.662 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -5.187 1.407 -0.359 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.785 2.013 1.979 1.00 0.00 H new HETATM 0 H IYR A 8 -3.284 4.183 0.163 1.00 0.00 H new ATOM 166 N THR A 9 -2.908 -0.100 1.052 1.00 0.00 N ATOM 167 CA THR A 9 -2.230 -1.308 0.611 1.00 0.00 C ATOM 168 C THR A 9 -2.919 -2.545 1.189 1.00 0.00 C ATOM 169 O THR A 9 -3.489 -2.492 2.278 1.00 0.00 O ATOM 170 CB THR A 9 -0.756 -1.193 1.005 1.00 0.00 C ATOM 171 OG1 THR A 9 -0.784 -0.537 2.269 1.00 0.00 O ATOM 172 CG2 THR A 9 0.018 -0.231 0.102 1.00 0.00 C ATOM 0 H THR A 9 -3.396 -0.185 1.944 1.00 0.00 H new ATOM 0 HA THR A 9 -2.284 -1.420 -0.472 1.00 0.00 H new ATOM 0 HB THR A 9 -0.292 -2.179 0.967 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.297 -1.075 2.928 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.058 -0.186 0.425 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.027 -0.583 -0.928 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.425 0.763 0.165 1.00 0.00 H new ATOM 180 N SER A 10 -2.844 -3.632 0.434 1.00 0.00 N ATOM 181 CA SER A 10 -3.453 -4.881 0.858 1.00 0.00 C ATOM 182 C SER A 10 -2.378 -5.840 1.371 1.00 0.00 C ATOM 183 O SER A 10 -2.098 -5.882 2.568 1.00 0.00 O ATOM 184 CB SER A 10 -4.266 -5.505 -0.304 1.00 0.00 C ATOM 185 OG SER A 10 -3.795 -5.100 -1.594 1.00 0.00 O ATOM 0 H SER A 10 -2.371 -3.673 -0.469 1.00 0.00 H new ATOM 0 HA SER A 10 -4.145 -4.684 1.677 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.220 -6.592 -0.231 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.314 -5.223 -0.200 1.00 0.00 H new ATOM 0 HG SER A 10 -4.341 -5.523 -2.289 1.00 0.00 H new ATOM 191 N CYS A 11 -1.803 -6.588 0.440 1.00 0.00 N ATOM 192 CA CYS A 11 -0.764 -7.544 0.784 1.00 0.00 C ATOM 193 C CYS A 11 0.459 -6.767 1.279 1.00 0.00 C ATOM 194 O CYS A 11 0.387 -5.458 1.426 1.00 0.00 O ATOM 195 CB CYS A 11 -0.422 -8.456 -0.396 1.00 0.00 C ATOM 196 SG CYS A 11 0.159 -7.585 -1.897 1.00 0.00 S ATOM 0 H CYS A 11 -2.037 -6.551 -0.552 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.120 -8.203 1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.348 -9.161 -0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.305 -9.042 -0.652 1.00 0.00 H new TER 201 CYS A 11