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+ 151:sc= 0.552 (180deg=0.163) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.603 USER MOD Single : A 8 IYR OF : rot -0:sc= 1.01 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 3.307 -7.034 -4.056 1.00 0.00 N ATOM 2 CA CYS A 1 2.244 -6.564 -3.185 1.00 0.00 C ATOM 3 C CYS A 1 2.562 -5.125 -2.772 1.00 0.00 C ATOM 4 O CYS A 1 3.243 -4.403 -3.499 1.00 0.00 O ATOM 5 CB CYS A 1 2.057 -7.479 -1.974 1.00 0.00 C ATOM 6 SG CYS A 1 2.172 -9.269 -2.337 1.00 0.00 S ATOM 0 H1 CYS A 1 3.404 -8.065 -3.960 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.077 -6.799 -5.043 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.202 -6.575 -3.790 1.00 0.00 H new ATOM 0 HA CYS A 1 1.295 -6.585 -3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.808 -7.226 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.083 -7.275 -1.529 1.00 0.00 H new ATOM 12 N LYS A 2 2.054 -4.751 -1.607 1.00 0.00 N ATOM 13 CA LYS A 2 2.276 -3.413 -1.088 1.00 0.00 C ATOM 14 C LYS A 2 2.321 -3.464 0.441 1.00 0.00 C ATOM 15 O LYS A 2 1.366 -3.070 1.107 1.00 0.00 O ATOM 16 CB LYS A 2 1.228 -2.444 -1.639 1.00 0.00 C ATOM 17 CG LYS A 2 1.876 -1.136 -2.099 1.00 0.00 C ATOM 18 CD LYS A 2 2.612 -1.326 -3.427 1.00 0.00 C ATOM 19 CE LYS A 2 2.096 -0.349 -4.484 1.00 0.00 C ATOM 20 NZ LYS A 2 2.714 -0.633 -5.798 1.00 0.00 N ATOM 0 H LYS A 2 1.489 -5.352 -1.007 1.00 0.00 H new ATOM 0 HA LYS A 2 3.240 -3.030 -1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.703 -2.907 -2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.483 -2.234 -0.872 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.112 -0.367 -2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.574 -0.785 -1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.681 -1.176 -3.279 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.479 -2.350 -3.777 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.012 -0.427 -4.561 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.321 0.674 -4.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.353 0.040 -6.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.747 -0.536 -5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.478 -1.603 -6.091 1.00 0.00 H new ATOM 33 N PHE A 3 3.442 -3.954 0.950 1.00 0.00 N ATOM 34 CA PHE A 3 3.625 -4.061 2.388 1.00 0.00 C ATOM 35 C PHE A 3 2.994 -2.870 3.112 1.00 0.00 C ATOM 36 O PHE A 3 2.283 -3.046 4.101 1.00 0.00 O ATOM 37 CB PHE A 3 5.132 -4.061 2.648 1.00 0.00 C ATOM 38 CG PHE A 3 5.557 -3.208 3.845 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.723 -1.867 3.698 1.00 0.00 C ATOM 40 CD2 PHE A 3 5.769 -3.791 5.056 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.119 -1.074 4.808 1.00 0.00 C ATOM 42 CE2 PHE A 3 6.164 -2.999 6.166 1.00 0.00 C ATOM 43 CZ PHE A 3 6.330 -1.657 6.018 1.00 0.00 C ATOM 0 H PHE A 3 4.232 -4.281 0.393 1.00 0.00 H new ATOM 0 HA PHE A 3 3.148 -4.969 2.757 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.462 -5.087 2.811 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.644 -3.699 1.757 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.554 -1.404 2.737 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.637 -4.856 5.173 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.252 -0.009 4.691 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.333 -3.462 7.127 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.630 -1.054 6.862 1.00 0.00 H new ATOM 53 N PHE A 4 3.278 -1.685 2.592 1.00 0.00 N ATOM 54 CA PHE A 4 2.746 -0.466 3.176 1.00 0.00 C ATOM 55 C PHE A 4 3.389 0.771 2.544 1.00 0.00 C ATOM 56 O PHE A 4 3.957 0.692 1.455 1.00 0.00 O ATOM 57 CB PHE A 4 3.088 -0.498 4.667 1.00 0.00 C ATOM 58 CG PHE A 4 1.865 -0.466 5.586 1.00 0.00 C ATOM 59 CD1 PHE A 4 0.820 0.356 5.299 1.00 0.00 C ATOM 60 CD2 PHE A 4 1.824 -1.258 6.691 1.00 0.00 C ATOM 61 CE1 PHE A 4 -0.314 0.386 6.153 1.00 0.00 C ATOM 62 CE2 PHE A 4 0.691 -1.229 7.544 1.00 0.00 C ATOM 63 CZ PHE A 4 -0.355 -0.407 7.257 1.00 0.00 C ATOM 0 H PHE A 4 3.869 -1.543 1.773 1.00 0.00 H new ATOM 0 HA PHE A 4 1.671 -0.411 3.006 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.665 -1.398 4.878 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.728 0.353 4.901 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.853 0.986 4.422 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.655 -1.909 6.919 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.144 1.039 5.926 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.658 -1.859 8.421 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.218 -0.384 7.906 1.00 0.00 H new HETATM 73 N DTR A 5 3.280 1.883 3.255 1.00 0.00 N HETATM 74 CA DTR A 5 3.846 3.135 2.776 1.00 0.00 C HETATM 75 CB DTR A 5 3.712 4.135 3.927 1.00 0.00 C HETATM 76 CG DTR A 5 4.663 3.870 5.096 1.00 0.00 C HETATM 77 CD1 DTR A 5 4.600 2.886 6.004 1.00 0.00 C HETATM 78 NE1 DTR A 5 5.636 2.968 6.912 1.00 0.00 N HETATM 79 CE2 DTR A 5 6.409 4.071 6.562 1.00 0.00 C HETATM 80 CZ2 DTR A 5 7.565 4.574 7.170 1.00 0.00 C HETATM 81 CH2 DTR A 5 8.130 5.714 6.586 1.00 0.00 C HETATM 82 CZ3 DTR A 5 7.535 6.278 5.463 1.00 0.00 C HETATM 83 CE3 DTR A 5 6.379 5.787 4.843 1.00 0.00 C HETATM 84 CD2 DTR A 5 5.830 4.642 5.449 1.00 0.00 C HETATM 85 C DTR A 5 3.071 3.554 1.525 1.00 0.00 C HETATM 86 O DTR A 5 2.149 2.863 1.100 1.00 0.00 O HETATM 0 HZ3 DTR A 5 8.001 7.165 5.035 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 8.002 4.103 8.051 1.00 0.00 H new HETATM 0 HH2 DTR A 5 9.031 6.157 7.009 1.00 0.00 H new HETATM 0 HE3 DTR A 5 5.940 6.254 3.962 1.00 0.00 H new HETATM 0 HE1 DTR A 5 5.804 2.337 7.695 1.00 0.00 H new HETATM 0 HD1 DTR A 5 3.827 2.117 6.023 1.00 0.00 H new HETATM 0 HB3 DTR A 5 3.894 5.140 3.545 1.00 0.00 H new HETATM 0 HB2 DTR A 5 2.686 4.115 4.295 1.00 0.00 H new HETATM 0 HA DTR A 5 4.897 3.064 2.494 1.00 0.00 H new HETATM 0 H DTR A 5 2.901 1.823 4.200 1.00 0.00 H new HETATM 97 N IAM A 6 3.477 4.688 0.971 1.00 0.00 N HETATM 98 CA IAM A 6 2.835 5.208 -0.223 1.00 0.00 C HETATM 99 CB IAM A 6 2.993 4.148 -1.316 1.00 0.00 C HETATM 100 CG IAM A 6 1.939 4.232 -2.421 1.00 0.00 C HETATM 101 CD1 IAM A 6 1.370 5.428 -2.729 1.00 0.00 C HETATM 102 CE1 IAM A 6 0.391 5.507 -3.756 1.00 0.00 C HETATM 103 CZ IAM A 6 0.023 4.385 -4.430 1.00 0.00 C HETATM 104 CE2 IAM A 6 0.592 3.189 -4.124 1.00 0.00 C HETATM 105 CD2 IAM A 6 1.571 3.111 -3.096 1.00 0.00 C HETATM 106 CT IAM A 6 -1.036 4.470 -5.544 1.00 0.00 C HETATM 107 NH IAM A 6 -0.665 3.554 -6.644 1.00 0.00 N HETATM 108 CI IAM A 6 -1.720 2.893 -7.443 1.00 0.00 C HETATM 109 CK1 IAM A 6 -1.108 1.721 -8.232 1.00 0.00 C HETATM 110 CK2 IAM A 6 -2.333 3.908 -8.424 1.00 0.00 C HETATM 111 C IAM A 6 1.344 5.453 0.020 1.00 0.00 C HETATM 112 O IAM A 6 0.922 6.591 0.223 1.00 0.00 O HETATM 0 HK23 IAM A 6 -2.767 4.737 -7.866 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -1.557 4.285 -9.089 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -3.110 3.421 -9.013 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -0.331 2.097 -8.897 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -0.674 1.002 -7.537 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -1.885 1.234 -8.821 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -2.017 4.204 -5.150 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -1.108 5.492 -5.916 1.00 0.00 H new HETATM 0 HI IAM A 6 -2.497 2.516 -6.778 1.00 0.00 H new HETATM 0 HH IAM A 6 0.318 3.378 -6.852 1.00 0.00 H new HETATM 0 HE2 IAM A 6 0.298 2.290 -4.666 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -0.064 6.466 -4.003 1.00 0.00 H new HETATM 0 HD2 IAM A 6 2.027 2.152 -2.849 1.00 0.00 H new HETATM 0 HD1 IAM A 6 1.665 6.327 -2.188 1.00 0.00 H new HETATM 0 HB1 IAM A 6 3.982 4.247 -1.763 1.00 0.00 H new HETATM 0 HB IAM A 6 2.947 3.160 -0.859 1.00 0.00 H new HETATM 0 HA IAM A 6 3.292 6.156 -0.507 1.00 0.00 H new ATOM 131 N THR A 7 0.585 4.367 -0.011 1.00 0.00 N ATOM 132 CA THR A 7 -0.850 4.449 0.202 1.00 0.00 C ATOM 133 C THR A 7 -1.358 3.187 0.901 1.00 0.00 C ATOM 134 O THR A 7 -0.613 2.531 1.627 1.00 0.00 O ATOM 135 CB THR A 7 -1.517 4.704 -1.151 1.00 0.00 C ATOM 136 OG1 THR A 7 -2.888 4.915 -0.829 1.00 0.00 O ATOM 137 CG2 THR A 7 -1.530 3.460 -2.042 1.00 0.00 C ATOM 0 H THR A 7 0.937 3.425 -0.181 1.00 0.00 H new ATOM 0 HA THR A 7 -1.104 5.276 0.866 1.00 0.00 H new ATOM 0 HB THR A 7 -0.997 5.512 -1.665 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.394 5.089 -1.650 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.014 3.696 -2.989 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.506 3.136 -2.229 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.079 2.661 -1.543 1.00 0.00 H new HETATM 145 N IYR A 8 -2.625 2.885 0.657 1.00 0.00 N HETATM 146 CA IYR A 8 -3.241 1.711 1.253 1.00 0.00 C HETATM 147 CB IYR A 8 -4.615 1.525 0.545 1.00 0.00 C HETATM 148 CC IYR A 8 -5.522 2.760 0.467 1.00 0.00 C HETATM 149 CD IYR A 8 -5.787 3.348 -0.774 1.00 0.00 C HETATM 150 CE IYR A 8 -6.609 4.468 -0.857 1.00 0.00 C HETATM 151 IE IYR A 8 -6.985 5.353 -2.758 1.00 0.00 I HETATM 152 CF IYR A 8 -7.172 5.003 0.298 1.00 0.00 C HETATM 153 OF IYR A 8 -7.976 6.105 0.219 1.00 0.00 O HETATM 154 CG IYR A 8 -6.914 4.421 1.537 1.00 0.00 C HETATM 155 CH IYR A 8 -6.093 3.301 1.622 1.00 0.00 C HETATM 156 C IYR A 8 -2.404 0.459 0.994 1.00 0.00 C HETATM 157 O IYR A 8 -1.444 0.498 0.225 1.00 0.00 O HETATM 0 HH IYR A 8 -5.895 2.844 2.592 1.00 0.00 H new HETATM 0 HG IYR A 8 -7.355 4.843 2.440 1.00 0.00 H new HETATM 0 HF IYR A 8 -8.049 6.390 -0.716 1.00 0.00 H new HETATM 0 HD IYR A 8 -5.348 2.928 -1.679 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -4.430 1.174 -0.470 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -5.160 0.735 1.061 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.334 1.848 2.330 1.00 0.00 H new HETATM 0 H IYR A 8 -3.111 3.398 -0.078 1.00 0.00 H new ATOM 166 N THR A 9 -2.795 -0.623 1.651 1.00 0.00 N ATOM 167 CA THR A 9 -2.092 -1.885 1.501 1.00 0.00 C ATOM 168 C THR A 9 -3.014 -2.940 0.884 1.00 0.00 C ATOM 169 O THR A 9 -4.223 -2.917 1.105 1.00 0.00 O ATOM 170 CB THR A 9 -1.541 -2.287 2.871 1.00 0.00 C ATOM 171 OG1 THR A 9 -2.704 -2.572 3.643 1.00 0.00 O ATOM 172 CG2 THR A 9 -0.884 -1.116 3.604 1.00 0.00 C ATOM 0 H THR A 9 -3.590 -0.651 2.289 1.00 0.00 H new ATOM 0 HA THR A 9 -1.252 -1.789 0.813 1.00 0.00 H new ATOM 0 HB THR A 9 -0.816 -3.091 2.749 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.439 -2.843 4.547 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.510 -1.455 4.570 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.055 -0.733 3.008 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.618 -0.325 3.757 1.00 0.00 H new ATOM 180 N SER A 10 -2.407 -3.841 0.125 1.00 0.00 N ATOM 181 CA SER A 10 -3.158 -4.900 -0.524 1.00 0.00 C ATOM 182 C SER A 10 -2.695 -6.264 -0.006 1.00 0.00 C ATOM 183 O SER A 10 -3.374 -6.885 0.810 1.00 0.00 O ATOM 184 CB SER A 10 -3.017 -4.799 -2.064 1.00 0.00 C ATOM 185 OG SER A 10 -1.842 -4.089 -2.469 1.00 0.00 O ATOM 0 H SER A 10 -1.403 -3.858 -0.054 1.00 0.00 H new ATOM 0 HA SER A 10 -4.215 -4.788 -0.282 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.994 -5.803 -2.489 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.896 -4.300 -2.473 1.00 0.00 H new ATOM 0 HG SER A 10 -1.801 -4.056 -3.448 1.00 0.00 H new ATOM 191 N CYS A 11 -1.540 -6.686 -0.498 1.00 0.00 N ATOM 192 CA CYS A 11 -0.977 -7.964 -0.095 1.00 0.00 C ATOM 193 C CYS A 11 0.304 -7.695 0.698 1.00 0.00 C ATOM 194 O CYS A 11 1.439 -7.487 0.057 1.00 0.00 O ATOM 195 CB CYS A 11 -0.725 -8.876 -1.297 1.00 0.00 C ATOM 196 SG CYS A 11 0.665 -10.050 -1.092 1.00 0.00 S ATOM 0 H CYS A 11 -0.978 -6.166 -1.172 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.689 -8.496 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.633 -9.443 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.532 -8.255 -2.172 1.00 0.00 H new TER 201 CYS A 11