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 154:sc= 0.158 USER MOD Set 1.2: A 34 CYS SG : rot -60:sc= -1.86 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -2.12 K(o=-2.9,f=-11) USER MOD Set 1.4: A 44 CYS SG : rot 104:sc= 0.97 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 -2.657 -0.221 -4.213 1.00 0.00 N ATOM 31 CA PRO A 29 -3.487 0.521 -5.147 1.00 0.00 C ATOM 32 C PRO A 29 -2.987 1.959 -5.302 1.00 0.00 C ATOM 33 O PRO A 29 -2.739 2.644 -4.312 1.00 0.00 O ATOM 34 CB PRO A 29 -4.893 0.440 -4.575 1.00 0.00 C ATOM 35 CG PRO A 29 -4.727 0.057 -3.113 1.00 0.00 C ATOM 36 CD PRO A 29 -3.298 -0.421 -2.916 1.00 0.00 C ATOM 0 HA PRO A 29 -3.457 0.108 -6.155 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.410 1.395 -4.672 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.489 -0.301 -5.108 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.936 0.911 -2.469 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.433 -0.728 -2.841 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -2.795 0.147 -2.134 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -3.269 -1.469 -2.617 1.00 0.00 H new ATOM 44 N VAL A 30 -2.853 2.373 -6.554 1.00 0.00 N ATOM 45 CA VAL A 30 -2.386 3.716 -6.851 1.00 0.00 C ATOM 46 C VAL A 30 -3.585 4.606 -7.180 1.00 0.00 C ATOM 47 O VAL A 30 -4.497 4.188 -7.893 1.00 0.00 O ATOM 48 CB VAL A 30 -1.348 3.673 -7.975 1.00 0.00 C ATOM 49 CG1 VAL A 30 -1.973 3.172 -9.279 1.00 0.00 C ATOM 50 CG2 VAL A 30 -0.694 5.042 -8.170 1.00 0.00 C ATOM 0 H VAL A 30 -3.060 1.802 -7.374 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.888 4.148 -5.983 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.569 2.968 -7.685 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.214 3.151 -10.061 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.369 2.167 -9.130 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.781 3.840 -9.575 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.039 4.984 -8.974 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.457 5.776 -8.427 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.197 5.343 -7.247 1.00 0.00 H new ATOM 60 N CYS A 31 -3.547 5.817 -6.644 1.00 0.00 N ATOM 61 CA CYS A 31 -4.620 6.771 -6.871 1.00 0.00 C ATOM 62 C CYS A 31 -4.240 7.645 -8.069 1.00 0.00 C ATOM 63 O CYS A 31 -3.285 8.417 -7.999 1.00 0.00 O ATOM 64 CB CYS A 31 -4.909 7.607 -5.623 1.00 0.00 C ATOM 65 SG CYS A 31 -6.376 8.664 -5.903 1.00 0.00 S ATOM 0 H CYS A 31 -2.790 6.160 -6.053 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.544 6.237 -7.091 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.080 6.952 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.045 8.226 -5.382 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.939 8.936 -4.763 1.00 0.00 H new ATOM 70 N PHE A 32 -5.007 7.496 -9.138 1.00 0.00 N ATOM 71 CA PHE A 32 -4.763 8.262 -10.347 1.00 0.00 C ATOM 72 C PHE A 32 -5.427 9.638 -10.268 1.00 0.00 C ATOM 73 O PHE A 32 -5.537 10.337 -11.274 1.00 0.00 O ATOM 74 CB PHE A 32 -5.381 7.477 -11.506 1.00 0.00 C ATOM 75 CG PHE A 32 -4.389 7.123 -12.617 1.00 0.00 C ATOM 76 CD1 PHE A 32 -3.720 8.111 -13.271 1.00 0.00 C ATOM 77 CD2 PHE A 32 -4.178 5.822 -12.951 1.00 0.00 C ATOM 78 CE1 PHE A 32 -2.801 7.782 -14.301 1.00 0.00 C ATOM 79 CE2 PHE A 32 -3.258 5.494 -13.981 1.00 0.00 C ATOM 80 CZ PHE A 32 -2.589 6.481 -14.635 1.00 0.00 C ATOM 0 H PHE A 32 -5.799 6.855 -9.192 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.692 8.412 -10.482 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.818 6.557 -11.116 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.196 8.061 -11.933 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.888 9.144 -13.006 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.710 5.038 -12.433 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.269 8.566 -14.820 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.089 4.461 -14.245 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.890 6.232 -15.419 1.00 0.00 H new ATOM 90 N SER A 33 -5.852 9.986 -9.063 1.00 0.00 N ATOM 91 CA SER A 33 -6.503 11.266 -8.839 1.00 0.00 C ATOM 92 C SER A 33 -5.566 12.201 -8.072 1.00 0.00 C ATOM 93 O SER A 33 -5.422 13.370 -8.428 1.00 0.00 O ATOM 94 CB SER A 33 -7.818 11.090 -8.077 1.00 0.00 C ATOM 95 OG SER A 33 -8.836 11.960 -8.563 1.00 0.00 O ATOM 0 H SER A 33 -5.758 9.404 -8.231 1.00 0.00 H new ATOM 0 HA SER A 33 -6.733 11.707 -9.809 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.152 10.056 -8.164 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.652 11.283 -7.017 1.00 0.00 H new ATOM 0 HG SER A 33 -9.660 11.816 -8.053 1.00 0.00 H new ATOM 101 N CYS A 34 -4.953 11.652 -7.032 1.00 0.00 N ATOM 102 CA CYS A 34 -4.035 12.423 -6.213 1.00 0.00 C ATOM 103 C CYS A 34 -2.608 11.970 -6.533 1.00 0.00 C ATOM 104 O CYS A 34 -1.678 12.775 -6.515 1.00 0.00 O ATOM 105 CB CYS A 34 -4.355 12.287 -4.723 1.00 0.00 C ATOM 106 SG CYS A 34 -4.378 10.521 -4.246 1.00 0.00 S ATOM 0 H CYS A 34 -5.075 10.683 -6.739 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.140 13.483 -6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.611 12.822 -4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.321 12.743 -4.507 1.00 0.00 H new ATOM 0 HG CYS A 34 -5.288 9.898 -4.934 1.00 0.00 H new ATOM 111 N GLY A 35 -2.481 10.682 -6.819 1.00 0.00 N ATOM 112 CA GLY A 35 -1.184 10.112 -7.143 1.00 0.00 C ATOM 113 C GLY A 35 -0.534 9.490 -5.905 1.00 0.00 C ATOM 114 O GLY A 35 0.689 9.393 -5.826 1.00 0.00 O ATOM 0 H GLY A 35 -3.255 10.017 -6.833 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.299 9.354 -7.918 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.534 10.887 -7.549 1.00 0.00 H new ATOM 118 N LYS A 36 -1.382 9.087 -4.971 1.00 0.00 N ATOM 119 CA LYS A 36 -0.906 8.476 -3.741 1.00 0.00 C ATOM 120 C LYS A 36 -1.090 6.960 -3.825 1.00 0.00 C ATOM 121 O LYS A 36 -1.514 6.439 -4.854 1.00 0.00 O ATOM 122 CB LYS A 36 -1.588 9.113 -2.528 1.00 0.00 C ATOM 123 CG LYS A 36 -0.553 9.653 -1.538 1.00 0.00 C ATOM 124 CD LYS A 36 -1.154 9.794 -0.139 1.00 0.00 C ATOM 125 CE LYS A 36 -1.520 11.249 0.157 1.00 0.00 C ATOM 126 NZ LYS A 36 -0.320 12.013 0.563 1.00 0.00 N ATOM 0 H LYS A 36 -2.396 9.171 -5.041 1.00 0.00 H new ATOM 0 HA LYS A 36 0.160 8.661 -3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.240 9.923 -2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.220 8.376 -2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.306 8.983 -1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.188 10.621 -1.880 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.042 9.168 -0.056 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.442 9.436 0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.967 11.705 -0.727 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.268 11.288 0.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.586 12.999 0.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.090 11.587 1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.382 11.991 -0.204 1.00 0.00 H new ATOM 140 N THR A 37 -0.761 6.295 -2.726 1.00 0.00 N ATOM 141 CA THR A 37 -0.885 4.848 -2.663 1.00 0.00 C ATOM 142 C THR A 37 -1.751 4.440 -1.470 1.00 0.00 C ATOM 143 O THR A 37 -1.699 5.071 -0.415 1.00 0.00 O ATOM 144 CB THR A 37 0.525 4.255 -2.621 1.00 0.00 C ATOM 145 OG1 THR A 37 0.955 4.473 -1.280 1.00 0.00 O ATOM 146 CG2 THR A 37 1.521 5.052 -3.466 1.00 0.00 C ATOM 0 H THR A 37 -0.409 6.731 -1.874 1.00 0.00 H new ATOM 0 HA THR A 37 -1.393 4.455 -3.544 1.00 0.00 H new ATOM 0 HB THR A 37 0.495 3.224 -2.972 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.861 4.117 -1.165 1.00 0.00 H new ATOM 0 HG21 THR A 37 2.506 4.589 -3.401 1.00 0.00 H new ATOM 0 HG22 THR A 37 1.192 5.061 -4.505 1.00 0.00 H new ATOM 0 HG23 THR A 37 1.576 6.075 -3.094 1.00 0.00 H new ATOM 154 N GLY A 38 -2.528 3.386 -1.677 1.00 0.00 N ATOM 155 CA GLY A 38 -3.404 2.886 -0.632 1.00 0.00 C ATOM 156 C GLY A 38 -4.871 2.991 -1.050 1.00 0.00 C ATOM 157 O GLY A 38 -5.770 2.813 -0.229 1.00 0.00 O ATOM 0 H GLY A 38 -2.569 2.865 -2.553 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.158 1.847 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.242 3.452 0.285 1.00 0.00 H new ATOM 161 N HIS A 39 -5.070 3.279 -2.328 1.00 0.00 N ATOM 162 CA HIS A 39 -6.414 3.409 -2.865 1.00 0.00 C ATOM 163 C HIS A 39 -6.342 3.653 -4.375 1.00 0.00 C ATOM 164 O HIS A 39 -5.345 4.170 -4.876 1.00 0.00 O ATOM 165 CB HIS A 39 -7.192 4.500 -2.126 1.00 0.00 C ATOM 166 CG HIS A 39 -6.666 5.895 -2.359 1.00 0.00 C ATOM 167 ND1 HIS A 39 -5.371 6.271 -2.047 1.00 0.00 N ATOM 168 CD2 HIS A 39 -7.272 7.001 -2.879 1.00 0.00 C ATOM 169 CE1 HIS A 39 -5.217 7.547 -2.367 1.00 0.00 C ATOM 170 NE2 HIS A 39 -6.396 7.998 -2.882 1.00 0.00 N ATOM 0 H HIS A 39 -4.323 3.426 -3.007 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.963 2.481 -2.707 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -8.236 4.460 -2.436 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.168 4.288 -1.057 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -4.656 5.668 -1.640 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.292 7.056 -3.229 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.315 8.128 -2.242 1.00 0.00 H new ATOM 178 N ILE A 40 -7.412 3.268 -5.055 1.00 0.00 N ATOM 179 CA ILE A 40 -7.481 3.438 -6.497 1.00 0.00 C ATOM 180 C ILE A 40 -8.290 4.697 -6.819 1.00 0.00 C ATOM 181 O ILE A 40 -9.029 5.198 -5.971 1.00 0.00 O ATOM 182 CB ILE A 40 -8.025 2.171 -7.159 1.00 0.00 C ATOM 183 CG1 ILE A 40 -7.113 0.974 -6.886 1.00 0.00 C ATOM 184 CG2 ILE A 40 -8.251 2.390 -8.658 1.00 0.00 C ATOM 185 CD1 ILE A 40 -7.737 0.033 -5.853 1.00 0.00 C ATOM 0 H ILE A 40 -8.237 2.840 -4.635 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.484 3.584 -6.913 1.00 0.00 H new ATOM 0 HB ILE A 40 -8.995 1.944 -6.716 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.931 0.432 -7.814 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.145 1.324 -6.527 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.638 1.474 -9.105 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -8.969 3.197 -8.804 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -7.307 2.655 -9.133 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.068 -0.809 -5.677 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.895 0.572 -4.919 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -8.693 -0.334 -6.226 1.00 0.00 H new ATOM 197 N LYS A 41 -8.125 5.170 -8.044 1.00 0.00 N ATOM 198 CA LYS A 41 -8.829 6.360 -8.489 1.00 0.00 C ATOM 199 C LYS A 41 -10.319 6.214 -8.170 1.00 0.00 C ATOM 200 O LYS A 41 -10.902 7.068 -7.503 1.00 0.00 O ATOM 201 CB LYS A 41 -8.541 6.634 -9.967 1.00 0.00 C ATOM 202 CG LYS A 41 -8.849 5.404 -10.822 1.00 0.00 C ATOM 203 CD LYS A 41 -7.907 5.324 -12.026 1.00 0.00 C ATOM 204 CE LYS A 41 -8.449 4.360 -13.083 1.00 0.00 C ATOM 205 NZ LYS A 41 -7.564 3.181 -13.212 1.00 0.00 N ATOM 0 H LYS A 41 -7.513 4.750 -8.744 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.470 7.238 -7.951 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -9.141 7.478 -10.308 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.495 6.915 -10.091 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.750 4.502 -10.218 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.882 5.445 -11.166 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.783 6.315 -12.462 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.921 4.994 -11.699 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.454 4.039 -12.810 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.527 4.870 -14.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.947 2.537 -13.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.612 3.491 -13.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.511 2.686 -12.299 1.00 0.00 H new ATOM 219 N ARG A 42 -10.892 5.126 -8.662 1.00 0.00 N ATOM 220 CA ARG A 42 -12.303 4.857 -8.438 1.00 0.00 C ATOM 221 C ARG A 42 -12.604 4.816 -6.938 1.00 0.00 C ATOM 222 O ARG A 42 -13.717 5.122 -6.516 1.00 0.00 O ATOM 223 CB ARG A 42 -12.717 3.527 -9.070 1.00 0.00 C ATOM 224 CG ARG A 42 -13.209 3.731 -10.504 1.00 0.00 C ATOM 225 CD ARG A 42 -14.043 2.537 -10.974 1.00 0.00 C ATOM 226 NE ARG A 42 -15.401 2.987 -11.351 1.00 0.00 N ATOM 227 CZ ARG A 42 -16.314 2.205 -11.944 1.00 0.00 C ATOM 228 NH1 ARG A 42 -16.019 0.929 -12.229 1.00 0.00 N ATOM 229 NH2 ARG A 42 -17.522 2.698 -12.250 1.00 0.00 N ATOM 0 H ARG A 42 -10.406 4.420 -9.215 1.00 0.00 H new ATOM 0 HA ARG A 42 -12.872 5.661 -8.905 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -11.871 2.840 -9.066 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -13.505 3.066 -8.474 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.806 4.641 -10.561 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -12.356 3.867 -11.169 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -13.560 2.058 -11.826 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -14.105 1.791 -10.181 1.00 0.00 H new ATOM 0 HE ARG A 42 -15.659 3.953 -11.147 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -15.100 0.553 -11.995 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -16.713 0.334 -12.680 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -17.747 3.669 -12.032 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -18.216 2.103 -12.701 1.00 0.00 H new ATOM 243 N ASP A 43 -11.591 4.435 -6.174 1.00 0.00 N ATOM 244 CA ASP A 43 -11.733 4.350 -4.730 1.00 0.00 C ATOM 245 C ASP A 43 -11.637 5.754 -4.129 1.00 0.00 C ATOM 246 O ASP A 43 -12.217 6.024 -3.079 1.00 0.00 O ATOM 247 CB ASP A 43 -10.621 3.497 -4.117 1.00 0.00 C ATOM 248 CG ASP A 43 -10.441 2.115 -4.750 1.00 0.00 C ATOM 249 OD1 ASP A 43 -11.285 1.770 -5.605 1.00 0.00 O ATOM 250 OD2 ASP A 43 -9.465 1.436 -4.364 1.00 0.00 O ATOM 0 H ASP A 43 -10.668 4.182 -6.527 1.00 0.00 H new ATOM 0 HA ASP A 43 -12.699 3.895 -4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -9.680 4.042 -4.197 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -10.826 3.369 -3.054 1.00 0.00 H new ATOM 255 N CYS A 44 -10.900 6.611 -4.822 1.00 0.00 N ATOM 256 CA CYS A 44 -10.722 7.980 -4.370 1.00 0.00 C ATOM 257 C CYS A 44 -11.971 8.778 -4.749 1.00 0.00 C ATOM 258 O CYS A 44 -12.218 9.028 -5.927 1.00 0.00 O ATOM 259 CB CYS A 44 -9.449 8.604 -4.947 1.00 0.00 C ATOM 260 SG CYS A 44 -8.887 9.978 -3.878 1.00 0.00 S ATOM 0 H CYS A 44 -10.420 6.383 -5.693 1.00 0.00 H new ATOM 0 HA CYS A 44 -10.598 7.995 -3.287 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.667 7.849 -5.024 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -9.639 8.971 -5.956 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.861 9.592 -3.179 1.00 0.00 H new