USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 116 hydrogens (0 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 Set 1.1: A 31 CYS SG : rot 155:sc= 0.396 USER MOD Set 1.2: A 34 CYS SG : rot -60:sc= -0.697 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.0538 K(o=0.69,f=-7.3) USER MOD Set 1.4: A 44 CYS SG : rot 98:sc= 1.04 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 29 1.104 1.526 -6.322 1.00 0.00 N ATOM 31 CA PRO A 29 1.403 0.759 -7.519 1.00 0.00 C ATOM 32 C PRO A 29 2.743 1.185 -8.122 1.00 0.00 C ATOM 33 O PRO A 29 2.981 2.373 -8.337 1.00 0.00 O ATOM 34 CB PRO A 29 0.227 1.008 -8.450 1.00 0.00 C ATOM 35 CG PRO A 29 -0.456 2.264 -7.931 1.00 0.00 C ATOM 36 CD PRO A 29 0.079 2.544 -6.537 1.00 0.00 C ATOM 0 HA PRO A 29 1.517 -0.306 -7.319 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.564 1.143 -9.478 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.459 0.161 -8.448 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.257 3.107 -8.592 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.537 2.127 -7.904 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.497 3.548 -6.468 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.710 2.475 -5.789 1.00 0.00 H new ATOM 44 N VAL A 30 3.582 0.192 -8.379 1.00 0.00 N ATOM 45 CA VAL A 30 4.892 0.449 -8.952 1.00 0.00 C ATOM 46 C VAL A 30 4.820 0.286 -10.472 1.00 0.00 C ATOM 47 O VAL A 30 4.244 -0.680 -10.969 1.00 0.00 O ATOM 48 CB VAL A 30 5.936 -0.461 -8.302 1.00 0.00 C ATOM 49 CG1 VAL A 30 5.613 -1.934 -8.557 1.00 0.00 C ATOM 50 CG2 VAL A 30 7.344 -0.116 -8.791 1.00 0.00 C ATOM 0 H VAL A 30 3.380 -0.792 -8.201 1.00 0.00 H new ATOM 0 HA VAL A 30 5.203 1.474 -8.749 1.00 0.00 H new ATOM 0 HB VAL A 30 5.904 -0.292 -7.226 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.370 -2.560 -8.085 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.635 -2.170 -8.138 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.604 -2.124 -9.630 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.067 -0.777 -8.314 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.395 -0.243 -9.872 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.575 0.918 -8.536 1.00 0.00 H new ATOM 60 N CYS A 31 5.412 1.246 -11.167 1.00 0.00 N ATOM 61 CA CYS A 31 5.422 1.220 -12.620 1.00 0.00 C ATOM 62 C CYS A 31 6.682 0.484 -13.078 1.00 0.00 C ATOM 63 O CYS A 31 7.797 0.948 -12.844 1.00 0.00 O ATOM 64 CB CYS A 31 5.337 2.629 -13.210 1.00 0.00 C ATOM 65 SG CYS A 31 5.199 2.535 -15.033 1.00 0.00 S ATOM 0 H CYS A 31 5.888 2.047 -10.751 1.00 0.00 H new ATOM 0 HA CYS A 31 4.541 0.691 -12.984 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.475 3.154 -12.798 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.221 3.203 -12.933 1.00 0.00 H new ATOM 0 HG CYS A 31 4.622 3.611 -15.481 1.00 0.00 H new ATOM 70 N PHE A 32 6.463 -0.652 -13.724 1.00 0.00 N ATOM 71 CA PHE A 32 7.568 -1.456 -14.219 1.00 0.00 C ATOM 72 C PHE A 32 8.012 -0.985 -15.606 1.00 0.00 C ATOM 73 O PHE A 32 8.724 -1.700 -16.308 1.00 0.00 O ATOM 74 CB PHE A 32 7.061 -2.896 -14.321 1.00 0.00 C ATOM 75 CG PHE A 32 7.339 -3.742 -13.076 1.00 0.00 C ATOM 76 CD1 PHE A 32 8.619 -4.033 -12.723 1.00 0.00 C ATOM 77 CD2 PHE A 32 6.304 -4.204 -12.324 1.00 0.00 C ATOM 78 CE1 PHE A 32 8.876 -4.819 -11.568 1.00 0.00 C ATOM 79 CE2 PHE A 32 6.561 -4.989 -11.169 1.00 0.00 C ATOM 80 CZ PHE A 32 7.842 -5.280 -10.815 1.00 0.00 C ATOM 0 H PHE A 32 5.537 -1.035 -13.916 1.00 0.00 H new ATOM 0 HA PHE A 32 8.421 -1.371 -13.546 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.987 -2.880 -14.505 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.525 -3.374 -15.184 1.00 0.00 H new ATOM 0 HD1 PHE A 32 9.441 -3.667 -13.321 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.287 -3.974 -12.605 1.00 0.00 H new ATOM 0 HE1 PHE A 32 9.893 -5.050 -11.288 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.739 -5.355 -10.571 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.037 -5.877 -9.936 1.00 0.00 H new ATOM 90 N SER A 33 7.571 0.213 -15.957 1.00 0.00 N ATOM 91 CA SER A 33 7.914 0.788 -17.248 1.00 0.00 C ATOM 92 C SER A 33 8.849 1.984 -17.055 1.00 0.00 C ATOM 93 O SER A 33 9.826 2.136 -17.787 1.00 0.00 O ATOM 94 CB SER A 33 6.659 1.213 -18.013 1.00 0.00 C ATOM 95 OG SER A 33 6.551 0.551 -19.269 1.00 0.00 O ATOM 0 H SER A 33 6.979 0.802 -15.371 1.00 0.00 H new ATOM 0 HA SER A 33 8.425 0.026 -17.837 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.776 0.996 -17.411 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.679 2.291 -18.172 1.00 0.00 H new ATOM 0 HG SER A 33 5.736 0.848 -19.726 1.00 0.00 H new ATOM 101 N CYS A 34 8.516 2.802 -16.068 1.00 0.00 N ATOM 102 CA CYS A 34 9.314 3.980 -15.771 1.00 0.00 C ATOM 103 C CYS A 34 10.049 3.741 -14.450 1.00 0.00 C ATOM 104 O CYS A 34 11.154 4.244 -14.252 1.00 0.00 O ATOM 105 CB CYS A 34 8.458 5.247 -15.727 1.00 0.00 C ATOM 106 SG CYS A 34 7.100 5.042 -14.517 1.00 0.00 S ATOM 0 H CYS A 34 7.705 2.673 -15.464 1.00 0.00 H new ATOM 0 HA CYS A 34 10.041 4.140 -16.567 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.074 6.103 -15.453 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.048 5.453 -16.715 1.00 0.00 H new ATOM 0 HG CYS A 34 6.359 4.032 -14.864 1.00 0.00 H new ATOM 111 N GLY A 35 9.406 2.975 -13.582 1.00 0.00 N ATOM 112 CA GLY A 35 9.985 2.664 -12.286 1.00 0.00 C ATOM 113 C GLY A 35 9.550 3.686 -11.233 1.00 0.00 C ATOM 114 O GLY A 35 10.258 3.910 -10.252 1.00 0.00 O ATOM 0 H GLY A 35 8.489 2.560 -13.750 1.00 0.00 H new ATOM 0 HA2 GLY A 35 9.679 1.665 -11.977 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.072 2.655 -12.362 1.00 0.00 H new ATOM 118 N LYS A 36 8.389 4.278 -11.472 1.00 0.00 N ATOM 119 CA LYS A 36 7.852 5.269 -10.556 1.00 0.00 C ATOM 120 C LYS A 36 6.745 4.633 -9.713 1.00 0.00 C ATOM 121 O LYS A 36 6.488 3.435 -9.822 1.00 0.00 O ATOM 122 CB LYS A 36 7.405 6.518 -11.319 1.00 0.00 C ATOM 123 CG LYS A 36 7.455 7.756 -10.422 1.00 0.00 C ATOM 124 CD LYS A 36 7.993 8.966 -11.189 1.00 0.00 C ATOM 125 CE LYS A 36 8.390 10.091 -10.230 1.00 0.00 C ATOM 126 NZ LYS A 36 9.731 9.836 -9.659 1.00 0.00 N ATOM 0 H LYS A 36 7.805 4.090 -12.287 1.00 0.00 H new ATOM 0 HA LYS A 36 8.624 5.606 -9.865 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.047 6.667 -12.187 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.391 6.376 -11.693 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.457 7.975 -10.043 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.088 7.558 -9.557 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.856 8.669 -11.784 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.235 9.327 -11.884 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.388 11.045 -10.758 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.656 10.169 -9.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.985 10.609 -9.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.721 8.936 -9.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.431 9.784 -10.426 1.00 0.00 H new ATOM 140 N THR A 37 6.118 5.464 -8.893 1.00 0.00 N ATOM 141 CA THR A 37 5.044 4.998 -8.033 1.00 0.00 C ATOM 142 C THR A 37 3.770 5.806 -8.285 1.00 0.00 C ATOM 143 O THR A 37 3.837 6.992 -8.605 1.00 0.00 O ATOM 144 CB THR A 37 5.533 5.070 -6.584 1.00 0.00 C ATOM 145 OG1 THR A 37 5.441 6.452 -6.255 1.00 0.00 O ATOM 146 CG2 THR A 37 7.025 4.753 -6.454 1.00 0.00 C ATOM 0 H THR A 37 6.333 6.457 -8.806 1.00 0.00 H new ATOM 0 HA THR A 37 4.783 3.963 -8.252 1.00 0.00 H new ATOM 0 HB THR A 37 4.959 4.374 -5.972 1.00 0.00 H new ATOM 0 HG1 THR A 37 5.737 6.589 -5.331 1.00 0.00 H new ATOM 0 HG21 THR A 37 7.321 4.818 -5.407 1.00 0.00 H new ATOM 0 HG22 THR A 37 7.216 3.746 -6.823 1.00 0.00 H new ATOM 0 HG23 THR A 37 7.602 5.470 -7.039 1.00 0.00 H new ATOM 154 N GLY A 38 2.639 5.133 -8.130 1.00 0.00 N ATOM 155 CA GLY A 38 1.352 5.775 -8.336 1.00 0.00 C ATOM 156 C GLY A 38 0.626 5.171 -9.540 1.00 0.00 C ATOM 157 O GLY A 38 -0.434 5.653 -9.936 1.00 0.00 O ATOM 0 H GLY A 38 2.587 4.150 -7.864 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.738 5.663 -7.442 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.495 6.844 -8.492 1.00 0.00 H new ATOM 161 N HIS A 39 1.225 4.124 -10.088 1.00 0.00 N ATOM 162 CA HIS A 39 0.648 3.450 -11.239 1.00 0.00 C ATOM 163 C HIS A 39 1.499 2.230 -11.597 1.00 0.00 C ATOM 164 O HIS A 39 2.689 2.185 -11.290 1.00 0.00 O ATOM 165 CB HIS A 39 0.481 4.420 -12.410 1.00 0.00 C ATOM 166 CG HIS A 39 1.784 4.875 -13.022 1.00 0.00 C ATOM 167 ND1 HIS A 39 2.518 5.936 -12.521 1.00 0.00 N ATOM 168 CD2 HIS A 39 2.476 4.402 -14.098 1.00 0.00 C ATOM 169 CE1 HIS A 39 3.601 6.086 -13.269 1.00 0.00 C ATOM 170 NE2 HIS A 39 3.572 5.135 -14.246 1.00 0.00 N ATOM 0 H HIS A 39 2.104 3.726 -9.757 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.352 3.094 -10.993 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.123 3.942 -13.181 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.073 5.294 -12.068 1.00 0.00 H new ATOM 0 HD1 HIS A 39 2.268 6.506 -11.713 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.182 3.572 -14.723 1.00 0.00 H new ATOM 0 HE1 HIS A 39 4.371 6.830 -13.130 1.00 0.00 H new ATOM 178 N ILE A 40 0.853 1.268 -12.242 1.00 0.00 N ATOM 179 CA ILE A 40 1.535 0.050 -12.646 1.00 0.00 C ATOM 180 C ILE A 40 1.930 0.156 -14.120 1.00 0.00 C ATOM 181 O ILE A 40 1.378 0.971 -14.857 1.00 0.00 O ATOM 182 CB ILE A 40 0.677 -1.176 -12.326 1.00 0.00 C ATOM 183 CG1 ILE A 40 0.392 -1.269 -10.826 1.00 0.00 C ATOM 184 CG2 ILE A 40 1.321 -2.453 -12.868 1.00 0.00 C ATOM 185 CD1 ILE A 40 -1.056 -0.886 -10.518 1.00 0.00 C ATOM 0 H ILE A 40 -0.135 1.308 -12.494 1.00 0.00 H new ATOM 0 HA ILE A 40 2.456 -0.077 -12.077 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.283 -1.062 -12.829 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.585 -2.284 -10.478 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.069 -0.611 -10.282 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.691 -3.309 -12.627 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.429 -2.375 -13.950 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.303 -2.586 -12.414 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.232 -0.961 -9.445 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.239 0.137 -10.845 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.731 -1.561 -11.044 1.00 0.00 H new ATOM 197 N LYS A 41 2.885 -0.678 -14.506 1.00 0.00 N ATOM 198 CA LYS A 41 3.360 -0.689 -15.879 1.00 0.00 C ATOM 199 C LYS A 41 2.161 -0.746 -16.829 1.00 0.00 C ATOM 200 O LYS A 41 2.031 0.092 -17.720 1.00 0.00 O ATOM 201 CB LYS A 41 4.366 -1.822 -16.089 1.00 0.00 C ATOM 202 CG LYS A 41 4.385 -2.273 -17.550 1.00 0.00 C ATOM 203 CD LYS A 41 3.508 -3.510 -17.754 1.00 0.00 C ATOM 204 CE LYS A 41 4.343 -4.790 -17.696 1.00 0.00 C ATOM 205 NZ LYS A 41 4.135 -5.487 -16.407 1.00 0.00 N ATOM 0 H LYS A 41 3.343 -1.351 -13.891 1.00 0.00 H new ATOM 0 HA LYS A 41 3.900 0.231 -16.102 1.00 0.00 H new ATOM 0 HB2 LYS A 41 5.361 -1.489 -15.794 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.109 -2.665 -15.448 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.032 -1.463 -18.189 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.408 -2.495 -17.853 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.734 -3.542 -16.987 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.001 -3.446 -18.717 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.068 -5.448 -18.520 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.399 -4.548 -17.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.709 -6.354 -16.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.419 -4.863 -15.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.130 -5.735 -16.304 1.00 0.00 H new ATOM 219 N ARG A 42 1.318 -1.742 -16.606 1.00 0.00 N ATOM 220 CA ARG A 42 0.135 -1.921 -17.430 1.00 0.00 C ATOM 221 C ARG A 42 -0.738 -0.665 -17.384 1.00 0.00 C ATOM 222 O ARG A 42 -1.426 -0.347 -18.353 1.00 0.00 O ATOM 223 CB ARG A 42 -0.688 -3.123 -16.963 1.00 0.00 C ATOM 224 CG ARG A 42 -0.183 -4.416 -17.605 1.00 0.00 C ATOM 225 CD ARG A 42 0.041 -5.502 -16.551 1.00 0.00 C ATOM 226 NE ARG A 42 -1.241 -6.168 -16.231 1.00 0.00 N ATOM 227 CZ ARG A 42 -1.338 -7.360 -15.627 1.00 0.00 C ATOM 228 NH1 ARG A 42 -0.229 -8.024 -15.274 1.00 0.00 N ATOM 229 NH2 ARG A 42 -2.543 -7.889 -15.376 1.00 0.00 N ATOM 0 H ARG A 42 1.430 -2.435 -15.866 1.00 0.00 H new ATOM 0 HA ARG A 42 0.468 -2.100 -18.452 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.633 -3.206 -15.878 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.737 -2.971 -17.218 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.904 -4.765 -18.344 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.749 -4.222 -18.136 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.759 -6.235 -16.919 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.467 -5.063 -15.649 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.105 -5.690 -16.486 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.689 -7.622 -15.465 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.303 -8.931 -14.814 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.388 -7.384 -15.645 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.616 -8.797 -14.916 1.00 0.00 H new ATOM 243 N ASP A 43 -0.682 0.014 -16.248 1.00 0.00 N ATOM 244 CA ASP A 43 -1.459 1.228 -16.062 1.00 0.00 C ATOM 245 C ASP A 43 -0.750 2.393 -16.753 1.00 0.00 C ATOM 246 O ASP A 43 -1.370 3.412 -17.055 1.00 0.00 O ATOM 247 CB ASP A 43 -1.598 1.572 -14.578 1.00 0.00 C ATOM 248 CG ASP A 43 -1.984 0.398 -13.676 1.00 0.00 C ATOM 249 OD1 ASP A 43 -2.266 -0.681 -14.238 1.00 0.00 O ATOM 250 OD2 ASP A 43 -1.987 0.607 -12.443 1.00 0.00 O ATOM 0 H ASP A 43 -0.110 -0.253 -15.447 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.449 1.063 -16.488 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.653 1.986 -14.226 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.348 2.355 -14.471 1.00 0.00 H new ATOM 255 N CYS A 44 0.542 2.206 -16.983 1.00 0.00 N ATOM 256 CA CYS A 44 1.342 3.229 -17.633 1.00 0.00 C ATOM 257 C CYS A 44 1.049 3.187 -19.135 1.00 0.00 C ATOM 258 O CYS A 44 1.460 2.256 -19.825 1.00 0.00 O ATOM 259 CB CYS A 44 2.833 3.053 -17.338 1.00 0.00 C ATOM 260 SG CYS A 44 3.700 4.656 -17.514 1.00 0.00 S ATOM 0 H CYS A 44 1.054 1.361 -16.730 1.00 0.00 H new ATOM 0 HA CYS A 44 1.073 4.209 -17.239 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.969 2.666 -16.328 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.263 2.321 -18.021 1.00 0.00 H new ATOM 0 HG CYS A 44 3.848 5.200 -16.343 1.00 0.00 H new