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+ 121:sc= 1.1 (180deg=0.172) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.483 USER MOD Single : A 8 IYR OF : rot -0:sc= 1.04 USER MOD Single : A 9 THR OG1 : rot 11:sc= 0.187! USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.773 -8.536 -0.544 1.00 0.00 N ATOM 2 CA CYS A 1 4.439 -7.618 -1.620 1.00 0.00 C ATOM 3 C CYS A 1 4.778 -6.198 -1.163 1.00 0.00 C ATOM 4 O CYS A 1 5.623 -6.009 -0.289 1.00 0.00 O ATOM 5 CB CYS A 1 2.973 -7.747 -2.039 1.00 0.00 C ATOM 6 SG CYS A 1 2.129 -9.254 -1.432 1.00 0.00 S ATOM 0 H1 CYS A 1 3.921 -9.059 -0.257 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.497 -9.207 -0.872 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.140 -8.000 0.268 1.00 0.00 H new ATOM 0 HA CYS A 1 5.025 -7.864 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.429 -6.874 -1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.918 -7.731 -3.128 1.00 0.00 H new ATOM 12 N LYS A 2 4.102 -5.236 -1.773 1.00 0.00 N ATOM 13 CA LYS A 2 4.322 -3.838 -1.440 1.00 0.00 C ATOM 14 C LYS A 2 3.031 -3.245 -0.874 1.00 0.00 C ATOM 15 O LYS A 2 2.509 -2.265 -1.406 1.00 0.00 O ATOM 16 CB LYS A 2 4.870 -3.078 -2.650 1.00 0.00 C ATOM 17 CG LYS A 2 6.355 -3.377 -2.860 1.00 0.00 C ATOM 18 CD LYS A 2 7.216 -2.171 -2.478 1.00 0.00 C ATOM 19 CE LYS A 2 8.416 -2.035 -3.419 1.00 0.00 C ATOM 20 NZ LYS A 2 9.560 -1.421 -2.711 1.00 0.00 N ATOM 0 H LYS A 2 3.401 -5.397 -2.496 1.00 0.00 H new ATOM 0 HA LYS A 2 5.083 -3.746 -0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.310 -3.356 -3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.728 -2.007 -2.506 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.644 -4.240 -2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.533 -3.640 -3.903 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.614 -1.263 -2.516 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.565 -2.279 -1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.700 -3.016 -3.800 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.143 -1.425 -4.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.366 -1.336 -3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.290 -0.477 -2.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.830 -2.018 -1.903 1.00 0.00 H new ATOM 33 N PHE A 3 2.552 -3.863 0.196 1.00 0.00 N ATOM 34 CA PHE A 3 1.332 -3.407 0.840 1.00 0.00 C ATOM 35 C PHE A 3 1.540 -2.048 1.509 1.00 0.00 C ATOM 36 O PHE A 3 0.681 -1.171 1.423 1.00 0.00 O ATOM 37 CB PHE A 3 0.978 -4.442 1.910 1.00 0.00 C ATOM 38 CG PHE A 3 1.877 -4.389 3.147 1.00 0.00 C ATOM 39 CD1 PHE A 3 1.680 -3.429 4.090 1.00 0.00 C ATOM 40 CD2 PHE A 3 2.872 -5.302 3.304 1.00 0.00 C ATOM 41 CE1 PHE A 3 2.514 -3.380 5.238 1.00 0.00 C ATOM 42 CE2 PHE A 3 3.706 -5.255 4.452 1.00 0.00 C ATOM 43 CZ PHE A 3 3.509 -4.294 5.395 1.00 0.00 C ATOM 0 H PHE A 3 2.987 -4.676 0.633 1.00 0.00 H new ATOM 0 HA PHE A 3 0.538 -3.299 0.101 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.057 -4.292 2.218 1.00 0.00 H new ATOM 0 HB3 PHE A 3 1.038 -5.438 1.472 1.00 0.00 H new ATOM 0 HD1 PHE A 3 0.889 -2.704 3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.028 -6.064 2.555 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.358 -2.617 5.986 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.496 -5.981 4.577 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.143 -4.257 6.269 1.00 0.00 H new ATOM 53 N PHE A 4 2.684 -1.915 2.163 1.00 0.00 N ATOM 54 CA PHE A 4 3.016 -0.677 2.848 1.00 0.00 C ATOM 55 C PHE A 4 3.316 0.441 1.847 1.00 0.00 C ATOM 56 O PHE A 4 3.075 0.287 0.649 1.00 0.00 O ATOM 57 CB PHE A 4 4.270 -0.949 3.680 1.00 0.00 C ATOM 58 CG PHE A 4 5.419 -1.579 2.890 1.00 0.00 C ATOM 59 CD1 PHE A 4 6.162 -0.816 2.044 1.00 0.00 C ATOM 60 CD2 PHE A 4 5.695 -2.903 3.032 1.00 0.00 C ATOM 61 CE1 PHE A 4 7.227 -1.401 1.310 1.00 0.00 C ATOM 62 CE2 PHE A 4 6.761 -3.489 2.298 1.00 0.00 C ATOM 63 CZ PHE A 4 7.505 -2.724 1.453 1.00 0.00 C ATOM 0 H PHE A 4 3.393 -2.645 2.233 1.00 0.00 H new ATOM 0 HA PHE A 4 2.177 -0.358 3.467 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.614 -0.011 4.116 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.008 -1.608 4.508 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.942 0.235 1.931 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.104 -3.509 3.703 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.816 -0.795 0.638 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.981 -4.540 2.410 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.317 -3.168 0.896 1.00 0.00 H new HETATM 73 N DTR A 5 3.836 1.539 2.373 1.00 0.00 N HETATM 74 CA DTR A 5 4.172 2.681 1.540 1.00 0.00 C HETATM 75 CB DTR A 5 4.637 3.787 2.491 1.00 0.00 C HETATM 76 CG DTR A 5 5.950 3.474 3.210 1.00 0.00 C HETATM 77 CD1 DTR A 5 6.159 2.605 4.209 1.00 0.00 C HETATM 78 NE1 DTR A 5 7.482 2.594 4.604 1.00 0.00 N HETATM 79 CE2 DTR A 5 8.159 3.513 3.809 1.00 0.00 C HETATM 80 CZ2 DTR A 5 9.514 3.866 3.819 1.00 0.00 C HETATM 81 CH2 DTR A 5 9.911 4.834 2.890 1.00 0.00 C HETATM 82 CZ3 DTR A 5 8.972 5.384 2.024 1.00 0.00 C HETATM 83 CE3 DTR A 5 7.615 5.041 2.002 1.00 0.00 C HETATM 84 CD2 DTR A 5 7.240 4.067 2.944 1.00 0.00 C HETATM 85 C DTR A 5 2.923 3.065 0.742 1.00 0.00 C HETATM 86 O DTR A 5 1.866 2.460 0.906 1.00 0.00 O HETATM 0 HZ3 DTR A 5 9.317 6.135 1.313 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 10.221 3.411 4.513 1.00 0.00 H new HETATM 0 HH2 DTR A 5 10.952 5.156 2.845 1.00 0.00 H new HETATM 0 HE3 DTR A 5 6.905 5.493 1.309 1.00 0.00 H new HETATM 0 HE1 DTR A 5 7.888 2.019 5.342 1.00 0.00 H new HETATM 0 HD1 DTR A 5 5.381 1.984 4.654 1.00 0.00 H new HETATM 0 HB3 DTR A 5 4.755 4.712 1.927 1.00 0.00 H new HETATM 0 HB2 DTR A 5 3.860 3.964 3.235 1.00 0.00 H new HETATM 0 HA DTR A 5 4.966 2.481 0.821 1.00 0.00 H new HETATM 0 H DTR A 5 3.938 1.599 3.386 1.00 0.00 H new HETATM 97 N IAM A 6 3.090 4.069 -0.107 1.00 0.00 N HETATM 98 CA IAM A 6 1.991 4.541 -0.932 1.00 0.00 C HETATM 99 CB IAM A 6 1.572 3.375 -1.829 1.00 0.00 C HETATM 100 CG IAM A 6 0.242 3.593 -2.553 1.00 0.00 C HETATM 101 CD1 IAM A 6 -0.455 2.527 -3.030 1.00 0.00 C HETATM 102 CE1 IAM A 6 -1.691 2.729 -3.702 1.00 0.00 C HETATM 103 CZ IAM A 6 -2.175 3.988 -3.868 1.00 0.00 C HETATM 104 CE2 IAM A 6 -1.480 5.054 -3.389 1.00 0.00 C HETATM 105 CD2 IAM A 6 -0.244 4.851 -2.718 1.00 0.00 C HETATM 106 CT IAM A 6 -3.514 4.207 -4.593 1.00 0.00 C HETATM 107 NH IAM A 6 -4.569 3.411 -3.929 1.00 0.00 N HETATM 108 CI IAM A 6 -5.719 2.907 -4.710 1.00 0.00 C HETATM 109 CK1 IAM A 6 -6.531 4.096 -5.256 1.00 0.00 C HETATM 110 CK2 IAM A 6 -6.615 2.044 -3.805 1.00 0.00 C HETATM 111 C IAM A 6 0.797 4.960 -0.069 1.00 0.00 C HETATM 112 O IAM A 6 0.623 6.142 0.223 1.00 0.00 O HETATM 0 HK23 IAM A 6 -6.040 1.202 -3.421 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -6.978 2.646 -2.972 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -7.463 1.672 -4.380 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -6.894 4.701 -4.425 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -5.896 4.706 -5.898 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -7.379 3.724 -5.832 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -3.778 5.264 -4.580 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -3.426 3.914 -5.639 1.00 0.00 H new HETATM 0 HI IAM A 6 -5.356 2.304 -5.542 1.00 0.00 H new HETATM 0 HH IAM A 6 -4.503 3.209 -2.931 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -1.871 6.063 -3.520 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -2.250 1.875 -4.084 1.00 0.00 H new HETATM 0 HD2 IAM A 6 0.315 5.705 -2.335 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -0.066 1.518 -2.897 1.00 0.00 H new HETATM 0 HB1 IAM A 6 2.353 3.201 -2.570 1.00 0.00 H new HETATM 0 HB IAM A 6 1.500 2.472 -1.223 1.00 0.00 H new HETATM 0 HA IAM A 6 2.307 5.408 -1.512 1.00 0.00 H new ATOM 131 N THR A 7 0.008 3.967 0.313 1.00 0.00 N ATOM 132 CA THR A 7 -1.162 4.218 1.136 1.00 0.00 C ATOM 133 C THR A 7 -1.545 2.958 1.916 1.00 0.00 C ATOM 134 O THR A 7 -0.687 2.136 2.235 1.00 0.00 O ATOM 135 CB THR A 7 -2.281 4.731 0.225 1.00 0.00 C ATOM 136 OG1 THR A 7 -3.310 5.126 1.128 1.00 0.00 O ATOM 137 CG2 THR A 7 -2.919 3.614 -0.603 1.00 0.00 C ATOM 0 H THR A 7 0.156 2.988 0.068 1.00 0.00 H new ATOM 0 HA THR A 7 -0.960 4.981 1.888 1.00 0.00 H new ATOM 0 HB THR A 7 -1.884 5.496 -0.442 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.074 5.473 0.622 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.706 4.031 -1.231 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.160 3.149 -1.232 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.346 2.865 0.064 1.00 0.00 H new HETATM 145 N IYR A 8 -2.833 2.847 2.205 1.00 0.00 N HETATM 146 CA IYR A 8 -3.339 1.703 2.943 1.00 0.00 C HETATM 147 CB IYR A 8 -4.882 1.689 2.734 1.00 0.00 C HETATM 148 CC IYR A 8 -5.627 2.996 3.025 1.00 0.00 C HETATM 149 CD IYR A 8 -6.136 3.756 1.967 1.00 0.00 C HETATM 150 CE IYR A 8 -6.815 4.944 2.221 1.00 0.00 C HETATM 151 IE IYR A 8 -7.566 6.090 0.590 1.00 0.00 I HETATM 152 CF IYR A 8 -6.993 5.376 3.532 1.00 0.00 C HETATM 153 OF IYR A 8 -7.656 6.544 3.783 1.00 0.00 O HETATM 154 CG IYR A 8 -6.492 4.624 4.590 1.00 0.00 C HETATM 155 CH IYR A 8 -5.812 3.434 4.340 1.00 0.00 C HETATM 156 C IYR A 8 -2.774 0.396 2.383 1.00 0.00 C HETATM 157 O IYR A 8 -2.089 0.400 1.361 1.00 0.00 O HETATM 0 HH IYR A 8 -5.424 2.844 5.170 1.00 0.00 H new HETATM 0 HG IYR A 8 -6.632 4.966 5.615 1.00 0.00 H new HETATM 0 HF IYR A 8 -7.935 6.950 2.936 1.00 0.00 H new HETATM 0 HD IYR A 8 -6.000 3.417 0.940 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -5.083 1.405 1.701 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -5.304 0.908 3.367 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.055 1.782 3.992 1.00 0.00 H new HETATM 0 H IYR A 8 -3.477 3.447 1.689 1.00 0.00 H new ATOM 166 N THR A 9 -3.083 -0.690 3.075 1.00 0.00 N ATOM 167 CA THR A 9 -2.615 -2.002 2.660 1.00 0.00 C ATOM 168 C THR A 9 -3.397 -2.485 1.437 1.00 0.00 C ATOM 169 O THR A 9 -4.625 -2.404 1.409 1.00 0.00 O ATOM 170 CB THR A 9 -2.721 -2.946 3.860 1.00 0.00 C ATOM 171 OG1 THR A 9 -4.107 -3.268 3.926 1.00 0.00 O ATOM 172 CG2 THR A 9 -2.438 -2.239 5.187 1.00 0.00 C ATOM 0 H THR A 9 -3.652 -0.689 3.921 1.00 0.00 H new ATOM 0 HA THR A 9 -1.571 -1.967 2.348 1.00 0.00 H new ATOM 0 HB THR A 9 -2.023 -3.774 3.734 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.554 -2.958 3.111 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.526 -2.953 6.006 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.429 -1.827 5.172 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.157 -1.432 5.330 1.00 0.00 H new ATOM 180 N SER A 10 -2.654 -2.975 0.456 1.00 0.00 N ATOM 181 CA SER A 10 -3.264 -3.472 -0.767 1.00 0.00 C ATOM 182 C SER A 10 -3.142 -4.994 -0.832 1.00 0.00 C ATOM 183 O SER A 10 -4.143 -5.705 -0.775 1.00 0.00 O ATOM 184 CB SER A 10 -2.622 -2.795 -2.004 1.00 0.00 C ATOM 185 OG SER A 10 -3.423 -2.917 -3.184 1.00 0.00 O ATOM 0 H SER A 10 -1.636 -3.039 0.482 1.00 0.00 H new ATOM 0 HA SER A 10 -4.324 -3.220 -0.767 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.458 -1.739 -1.790 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.643 -3.239 -2.188 1.00 0.00 H new ATOM 0 HG SER A 10 -2.973 -2.472 -3.932 1.00 0.00 H new ATOM 191 N CYS A 11 -1.903 -5.453 -0.951 1.00 0.00 N ATOM 192 CA CYS A 11 -1.637 -6.879 -1.025 1.00 0.00 C ATOM 193 C CYS A 11 -2.095 -7.521 0.287 1.00 0.00 C ATOM 194 O CYS A 11 -1.784 -6.956 1.437 1.00 0.00 O ATOM 195 CB CYS A 11 -0.162 -7.163 -1.315 1.00 0.00 C ATOM 196 SG CYS A 11 0.203 -8.886 -1.815 1.00 0.00 S ATOM 0 H CYS A 11 -1.073 -4.862 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.194 -7.314 -1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.175 -6.491 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.421 -6.926 -0.425 1.00 0.00 H new TER 201 CYS A 11