USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 3 THR OG1 : rot -85:sc= -0.455! USER MOD Set 1.2: A 9 TYR OH : rot 180:sc= 0.0267 USER MOD Set 1.3: A 10 HIS : no HD1:sc= -10.8! C(o=-11!,f=-27!) USER MOD Single : A 1 CYS N :NH3+ -141:sc= 0.0689 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0362 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.802 -4.621 -4.014 1.00 0.00 N ATOM 2 CA CYS A 1 2.226 -3.367 -3.331 1.00 0.00 C ATOM 3 C CYS A 1 3.665 -3.525 -2.841 1.00 0.00 C ATOM 4 O CYS A 1 4.428 -4.323 -3.386 1.00 0.00 O ATOM 5 CB CYS A 1 1.277 -3.088 -2.160 1.00 0.00 C ATOM 6 SG CYS A 1 2.022 -3.646 -0.613 1.00 0.00 S ATOM 0 H1 CYS A 1 1.226 -4.385 -4.847 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.643 -5.154 -4.314 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.240 -5.201 -3.358 1.00 0.00 H new ATOM 0 HA CYS A 1 2.184 -2.525 -4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.059 -2.021 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.328 -3.599 -2.321 1.00 0.00 H new ATOM 13 N CYS A 2 4.034 -2.763 -1.816 1.00 0.00 N ATOM 14 CA CYS A 2 5.381 -2.831 -1.275 1.00 0.00 C ATOM 15 C CYS A 2 5.503 -3.963 -0.258 1.00 0.00 C ATOM 16 O CYS A 2 6.516 -4.663 -0.215 1.00 0.00 O ATOM 17 CB CYS A 2 5.730 -1.504 -0.604 1.00 0.00 C ATOM 18 SG CYS A 2 5.872 -0.206 -1.859 1.00 0.00 S ATOM 0 H CYS A 2 3.421 -2.096 -1.348 1.00 0.00 H new ATOM 0 HA CYS A 2 6.073 -3.026 -2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.961 -1.239 0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.667 -1.598 -0.056 1.00 0.00 H new ATOM 23 N THR A 3 4.473 -4.129 0.566 1.00 0.00 N ATOM 24 CA THR A 3 4.488 -5.172 1.587 1.00 0.00 C ATOM 25 C THR A 3 3.116 -5.816 1.752 1.00 0.00 C ATOM 26 O THR A 3 2.813 -6.837 1.137 1.00 0.00 O ATOM 27 CB THR A 3 4.903 -4.572 2.930 1.00 0.00 C ATOM 28 OG1 THR A 3 3.865 -3.718 3.408 1.00 0.00 O ATOM 29 CG2 THR A 3 6.193 -3.768 2.757 1.00 0.00 C ATOM 0 H THR A 3 3.626 -3.562 0.548 1.00 0.00 H new ATOM 0 HA THR A 3 5.199 -5.934 1.267 1.00 0.00 H new ATOM 0 HB THR A 3 5.074 -5.373 3.649 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.969 -2.826 3.016 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.487 -3.341 3.716 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.984 -4.424 2.394 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.028 -2.966 2.038 1.00 0.00 H new ATOM 37 N ALA A 4 2.305 -5.205 2.605 1.00 0.00 N ATOM 38 CA ALA A 4 0.964 -5.694 2.890 1.00 0.00 C ATOM 39 C ALA A 4 0.011 -4.513 2.977 1.00 0.00 C ATOM 40 O ALA A 4 -1.070 -4.519 2.377 1.00 0.00 O ATOM 41 CB ALA A 4 0.959 -6.456 4.216 1.00 0.00 C ATOM 0 H ALA A 4 2.557 -4.360 3.117 1.00 0.00 H new ATOM 0 HA ALA A 4 0.646 -6.366 2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.048 -6.819 4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.644 -7.302 4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.277 -5.791 5.019 1.00 0.00 H new ATOM 47 N LEU A 5 0.439 -3.498 3.721 1.00 0.00 N ATOM 48 CA LEU A 5 -0.356 -2.288 3.899 1.00 0.00 C ATOM 49 C LEU A 5 -0.881 -1.778 2.561 1.00 0.00 C ATOM 50 O LEU A 5 -0.115 -1.302 1.723 1.00 0.00 O ATOM 51 CB LEU A 5 0.492 -1.197 4.563 1.00 0.00 C ATOM 52 CG LEU A 5 1.562 -1.843 5.447 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.200 -0.778 6.342 1.00 0.00 C ATOM 54 CD2 LEU A 5 0.923 -2.924 6.323 1.00 0.00 C ATOM 0 H LEU A 5 1.333 -3.490 4.211 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.205 -2.532 4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.962 -0.575 3.802 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.142 -0.543 5.162 1.00 0.00 H new ATOM 0 HG LEU A 5 2.326 -2.293 4.814 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.961 -1.240 6.971 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.659 -0.009 5.721 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.434 -0.326 6.972 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.687 -3.382 6.951 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.156 -2.475 6.954 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.470 -3.686 5.688 1.00 0.00 H new ATOM 66 N CYS A 6 -2.193 -1.872 2.373 1.00 0.00 N ATOM 67 CA CYS A 6 -2.813 -1.410 1.137 1.00 0.00 C ATOM 68 C CYS A 6 -3.110 0.083 1.224 1.00 0.00 C ATOM 69 O CYS A 6 -4.067 0.575 0.626 1.00 0.00 O ATOM 70 CB CYS A 6 -4.112 -2.181 0.881 1.00 0.00 C ATOM 71 SG CYS A 6 -3.805 -3.957 1.072 1.00 0.00 S ATOM 0 H CYS A 6 -2.844 -2.261 3.056 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.123 -1.588 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.884 -1.857 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.481 -1.970 -0.123 1.00 0.00 H new ATOM 76 N SER A 7 -2.280 0.794 1.979 1.00 0.00 N ATOM 77 CA SER A 7 -2.454 2.232 2.151 1.00 0.00 C ATOM 78 C SER A 7 -1.674 3.004 1.093 1.00 0.00 C ATOM 79 O SER A 7 -1.001 2.414 0.247 1.00 0.00 O ATOM 80 CB SER A 7 -1.980 2.650 3.543 1.00 0.00 C ATOM 81 OG SER A 7 -2.510 3.932 3.853 1.00 0.00 O ATOM 0 H SER A 7 -1.483 0.401 2.480 1.00 0.00 H new ATOM 0 HA SER A 7 -3.513 2.464 2.040 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.304 1.920 4.285 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.891 2.676 3.577 1.00 0.00 H new ATOM 0 HG SER A 7 -2.210 4.203 4.746 1.00 0.00 H new ATOM 87 N ARG A 8 -1.767 4.329 1.152 1.00 0.00 N ATOM 88 CA ARG A 8 -1.063 5.181 0.201 1.00 0.00 C ATOM 89 C ARG A 8 0.389 5.361 0.630 1.00 0.00 C ATOM 90 O ARG A 8 1.080 6.263 0.155 1.00 0.00 O ATOM 91 CB ARG A 8 -1.740 6.553 0.116 1.00 0.00 C ATOM 92 CG ARG A 8 -3.252 6.402 0.292 1.00 0.00 C ATOM 93 CD ARG A 8 -3.843 5.727 -0.944 1.00 0.00 C ATOM 94 NE ARG A 8 -5.136 6.319 -1.268 1.00 0.00 N ATOM 95 CZ ARG A 8 -5.252 7.266 -2.197 1.00 0.00 C ATOM 96 NH1 ARG A 8 -6.422 7.779 -2.459 1.00 0.00 N ATOM 97 NH2 ARG A 8 -4.197 7.682 -2.843 1.00 0.00 N ATOM 0 H ARG A 8 -2.320 4.833 1.845 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.094 4.703 -0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.340 7.213 0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.522 7.016 -0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.468 5.810 1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.711 7.379 0.440 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.162 5.836 -1.788 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.958 4.658 -0.764 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.969 6.001 -0.773 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.246 7.455 -1.953 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.513 8.504 -3.170 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.282 7.282 -2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.288 8.407 -3.554 1.00 0.00 H new ATOM 111 N TYR A 9 0.839 4.503 1.537 1.00 0.00 N ATOM 112 CA TYR A 9 2.207 4.579 2.035 1.00 0.00 C ATOM 113 C TYR A 9 3.059 3.450 1.459 1.00 0.00 C ATOM 114 O TYR A 9 4.268 3.604 1.281 1.00 0.00 O ATOM 115 CB TYR A 9 2.205 4.496 3.564 1.00 0.00 C ATOM 116 CG TYR A 9 3.523 3.936 4.047 1.00 0.00 C ATOM 117 CD1 TYR A 9 3.544 2.862 4.945 1.00 0.00 C ATOM 118 CD2 TYR A 9 4.724 4.492 3.594 1.00 0.00 C ATOM 119 CE1 TYR A 9 4.766 2.345 5.390 1.00 0.00 C ATOM 120 CE2 TYR A 9 5.947 3.975 4.038 1.00 0.00 C ATOM 121 CZ TYR A 9 5.968 2.902 4.936 1.00 0.00 C ATOM 122 OH TYR A 9 7.173 2.392 5.375 1.00 0.00 O ATOM 0 H TYR A 9 0.281 3.751 1.941 1.00 0.00 H new ATOM 0 HA TYR A 9 2.636 5.530 1.720 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.041 5.485 3.991 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.384 3.863 3.902 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.617 2.432 5.294 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.708 5.321 2.901 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.782 1.517 6.083 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.874 4.404 3.688 1.00 0.00 H new ATOM 0 HH TYR A 9 7.909 2.891 4.963 1.00 0.00 H new ATOM 132 N HIS A 10 2.428 2.315 1.180 1.00 0.00 N ATOM 133 CA HIS A 10 3.152 1.170 0.637 1.00 0.00 C ATOM 134 C HIS A 10 2.795 0.936 -0.828 1.00 0.00 C ATOM 135 O HIS A 10 1.766 0.335 -1.134 1.00 0.00 O ATOM 136 CB HIS A 10 2.827 -0.084 1.450 1.00 0.00 C ATOM 137 CG HIS A 10 3.816 -0.217 2.578 1.00 0.00 C ATOM 138 ND1 HIS A 10 3.974 -1.397 3.288 1.00 0.00 N ATOM 139 CD2 HIS A 10 4.701 0.675 3.132 1.00 0.00 C ATOM 140 CE1 HIS A 10 4.923 -1.186 4.220 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.399 0.061 4.167 1.00 0.00 N ATOM 0 H HIS A 10 1.429 2.163 1.318 1.00 0.00 H new ATOM 0 HA HIS A 10 4.219 1.384 0.701 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.813 -0.022 1.846 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.866 -0.966 0.811 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.835 1.698 2.813 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.258 -1.933 4.924 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.120 0.474 4.759 1.00 0.00 H new ATOM 149 N CYS A 11 3.663 1.408 -1.721 1.00 0.00 N ATOM 150 CA CYS A 11 3.456 1.247 -3.160 1.00 0.00 C ATOM 151 C CYS A 11 2.212 2.003 -3.629 1.00 0.00 C ATOM 152 O CYS A 11 2.286 2.787 -4.573 1.00 0.00 O ATOM 153 CB CYS A 11 3.338 -0.238 -3.512 1.00 0.00 C ATOM 154 SG CYS A 11 4.983 -0.994 -3.493 1.00 0.00 S ATOM 0 H CYS A 11 4.518 1.906 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 11 4.319 1.668 -3.675 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.686 -0.741 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.884 -0.355 -4.496 1.00 0.00 H new ATOM 159 N LEU A 12 1.086 1.759 -2.954 1.00 0.00 N ATOM 160 CA LEU A 12 -0.194 2.413 -3.270 1.00 0.00 C ATOM 161 C LEU A 12 -1.315 1.378 -3.425 1.00 0.00 C ATOM 162 O LEU A 12 -2.433 1.600 -2.964 1.00 0.00 O ATOM 163 CB LEU A 12 -0.090 3.291 -4.529 1.00 0.00 C ATOM 164 CG LEU A 12 -1.444 3.931 -4.847 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.398 2.891 -5.446 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.054 4.525 -3.573 1.00 0.00 C ATOM 0 H LEU A 12 1.032 1.104 -2.174 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.439 3.065 -2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.660 4.068 -4.378 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.242 2.688 -5.374 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.291 4.727 -5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.356 3.361 -5.667 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.970 2.491 -6.365 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.547 2.081 -4.733 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.017 4.978 -3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.195 3.736 -2.835 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.384 5.284 -3.169 1.00 0.00 H new ATOM 178 N PRO A 13 -1.052 0.253 -4.042 1.00 0.00 N ATOM 179 CA PRO A 13 -2.081 -0.805 -4.233 1.00 0.00 C ATOM 180 C PRO A 13 -2.334 -1.579 -2.945 1.00 0.00 C ATOM 181 O PRO A 13 -2.066 -1.082 -1.845 1.00 0.00 O ATOM 182 CB PRO A 13 -1.491 -1.727 -5.313 1.00 0.00 C ATOM 183 CG PRO A 13 -0.176 -1.133 -5.714 1.00 0.00 C ATOM 184 CD PRO A 13 0.228 -0.154 -4.616 1.00 0.00 C ATOM 0 HA PRO A 13 -3.045 -0.385 -4.521 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.358 -2.738 -4.928 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.161 -1.798 -6.170 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.578 -1.911 -5.833 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.261 -0.622 -6.673 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.870 -0.626 -3.873 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.778 0.697 -5.018 1.00 0.00 H new ATOM 192 N CYS A 14 -2.844 -2.802 -3.092 1.00 0.00 N ATOM 193 CA CYS A 14 -3.121 -3.641 -1.934 1.00 0.00 C ATOM 194 C CYS A 14 -2.324 -4.935 -2.018 1.00 0.00 C ATOM 195 O CYS A 14 -2.216 -5.537 -3.087 1.00 0.00 O ATOM 196 CB CYS A 14 -4.618 -3.951 -1.858 1.00 0.00 C ATOM 197 SG CYS A 14 -4.993 -4.827 -0.313 1.00 0.00 S ATOM 0 H CYS A 14 -3.070 -3.227 -3.991 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.824 -3.104 -1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.192 -3.026 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.916 -4.559 -2.712 1.00 0.00 H new ATOM 202 N CYS A 15 -1.757 -5.358 -0.892 1.00 0.00 N ATOM 203 CA CYS A 15 -0.966 -6.580 -0.876 1.00 0.00 C ATOM 204 C CYS A 15 -1.508 -7.562 0.159 1.00 0.00 C ATOM 205 O CYS A 15 -0.813 -8.518 0.461 1.00 0.00 O ATOM 206 CB CYS A 15 0.487 -6.243 -0.556 1.00 0.00 C ATOM 207 SG CYS A 15 0.539 -4.656 0.305 1.00 0.00 S ATOM 208 OXT CYS A 15 -2.611 -7.342 0.634 1.00 0.00 O ATOM 0 H CYS A 15 -1.829 -4.881 0.006 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.027 -7.047 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.928 -7.024 0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.074 -6.195 -1.473 1.00 0.00 H new TER 213 CYS A 15