USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 70:sc= 0.836 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.189 4.637 1.673 1.00 0.00 N ATOM 11 CA CYS A 2 -3.825 3.704 0.572 1.00 0.00 C ATOM 12 C CYS A 2 -3.853 2.241 1.046 1.00 0.00 C ATOM 13 O CYS A 2 -4.171 1.351 0.282 1.00 0.00 O ATOM 14 CB CYS A 2 -2.426 4.071 0.077 1.00 0.00 C ATOM 15 SG CYS A 2 -1.072 3.940 1.271 1.00 0.00 S ATOM 0 HA CYS A 2 -4.552 3.798 -0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.190 3.433 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.455 5.096 -0.291 1.00 0.00 H new ATOM 20 N CYS A 3 -3.516 2.053 2.299 1.00 0.00 N ATOM 21 CA CYS A 3 -3.499 0.686 2.900 1.00 0.00 C ATOM 22 C CYS A 3 -4.902 0.275 3.375 1.00 0.00 C ATOM 23 O CYS A 3 -5.184 0.208 4.557 1.00 0.00 O ATOM 24 CB CYS A 3 -2.505 0.686 4.077 1.00 0.00 C ATOM 25 SG CYS A 3 -2.384 -0.864 5.004 1.00 0.00 S ATOM 0 H CYS A 3 -3.248 2.801 2.938 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.187 -0.040 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.516 0.936 3.693 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.789 1.480 4.768 1.00 0.00 H new ATOM 30 N SER A 4 -5.749 0.011 2.411 1.00 0.00 N ATOM 31 CA SER A 4 -7.145 -0.405 2.690 1.00 0.00 C ATOM 32 C SER A 4 -7.157 -1.745 3.445 1.00 0.00 C ATOM 33 O SER A 4 -7.888 -1.922 4.400 1.00 0.00 O ATOM 34 CB SER A 4 -7.879 -0.526 1.351 1.00 0.00 C ATOM 35 OG SER A 4 -7.789 0.778 0.792 1.00 0.00 O ATOM 0 H SER A 4 -5.518 0.070 1.419 1.00 0.00 H new ATOM 0 HA SER A 4 -7.645 0.332 3.319 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.412 -1.270 0.706 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.916 -0.830 1.490 1.00 0.00 H new ATOM 0 HG SER A 4 -8.237 0.792 -0.079 1.00 0.00 H new ATOM 41 N TYR A 5 -6.329 -2.644 2.972 1.00 0.00 N ATOM 42 CA TYR A 5 -6.196 -4.003 3.570 1.00 0.00 C ATOM 43 C TYR A 5 -5.160 -3.956 4.717 1.00 0.00 C ATOM 44 O TYR A 5 -4.302 -3.096 4.702 1.00 0.00 O ATOM 45 CB TYR A 5 -5.742 -4.945 2.460 1.00 0.00 C ATOM 46 CG TYR A 5 -6.784 -4.946 1.328 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.884 -5.778 1.388 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.632 -4.111 0.236 1.00 0.00 C ATOM 49 CE1 TYR A 5 -8.817 -5.777 0.373 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.567 -4.111 -0.778 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.666 -4.944 -0.716 1.00 0.00 C ATOM 52 OH TYR A 5 -9.601 -4.945 -1.730 1.00 0.00 O ATOM 0 H TYR A 5 -5.721 -2.483 2.169 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.141 -4.352 3.987 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.772 -4.630 2.075 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.616 -5.954 2.854 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.015 -6.434 2.236 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.776 -3.455 0.177 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.673 -6.433 0.431 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.438 -3.455 -1.626 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.339 -4.297 -2.417 1.00 0.00 H new ATOM 62 N PRO A 6 -5.247 -4.855 5.675 1.00 0.00 N ATOM 63 CA PRO A 6 -4.247 -4.938 6.784 1.00 0.00 C ATOM 64 C PRO A 6 -2.781 -5.132 6.312 1.00 0.00 C ATOM 65 O PRO A 6 -1.953 -4.306 6.649 1.00 0.00 O ATOM 66 CB PRO A 6 -4.724 -6.090 7.687 1.00 0.00 C ATOM 67 CG PRO A 6 -6.036 -6.637 7.095 1.00 0.00 C ATOM 68 CD PRO A 6 -6.331 -5.882 5.789 1.00 0.00 C ATOM 0 HA PRO A 6 -4.207 -3.988 7.317 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.970 -6.875 7.735 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.882 -5.737 8.706 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.949 -7.706 6.903 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.855 -6.506 7.802 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.325 -6.558 4.934 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.315 -5.414 5.818 1.00 0.00 H new ATOM 76 N PRO A 7 -2.474 -6.173 5.564 1.00 0.00 N ATOM 77 CA PRO A 7 -1.066 -6.515 5.204 1.00 0.00 C ATOM 78 C PRO A 7 -0.580 -5.575 4.090 1.00 0.00 C ATOM 79 O PRO A 7 -0.873 -5.794 2.929 1.00 0.00 O ATOM 80 CB PRO A 7 -1.115 -7.968 4.771 1.00 0.00 C ATOM 81 CG PRO A 7 -2.532 -8.151 4.216 1.00 0.00 C ATOM 82 CD PRO A 7 -3.432 -7.151 4.963 1.00 0.00 C ATOM 0 HA PRO A 7 -0.362 -6.390 6.026 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.361 -8.183 4.014 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.926 -8.639 5.609 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.554 -7.964 3.142 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.879 -9.173 4.369 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.130 -6.660 4.285 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.028 -7.647 5.729 1.00 0.00 H new ATOM 90 N CYS A 8 0.143 -4.557 4.483 1.00 0.00 N ATOM 91 CA CYS A 8 0.673 -3.572 3.488 1.00 0.00 C ATOM 92 C CYS A 8 2.193 -3.397 3.535 1.00 0.00 C ATOM 93 O CYS A 8 2.782 -3.130 4.565 1.00 0.00 O ATOM 94 CB CYS A 8 0.010 -2.217 3.730 1.00 0.00 C ATOM 95 SG CYS A 8 -1.792 -2.187 3.597 1.00 0.00 S ATOM 0 H CYS A 8 0.391 -4.364 5.453 1.00 0.00 H new ATOM 0 HA CYS A 8 0.436 -3.969 2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.288 -1.871 4.726 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.420 -1.501 3.018 1.00 0.00 H new ATOM 100 N PHE A 9 2.760 -3.563 2.369 1.00 0.00 N ATOM 101 CA PHE A 9 4.229 -3.442 2.133 1.00 0.00 C ATOM 102 C PHE A 9 4.622 -1.951 2.194 1.00 0.00 C ATOM 103 O PHE A 9 5.790 -1.618 2.211 1.00 0.00 O ATOM 104 CB PHE A 9 4.547 -3.985 0.739 1.00 0.00 C ATOM 105 CG PHE A 9 3.893 -3.048 -0.304 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.543 -3.110 -0.613 1.00 0.00 C ATOM 107 CD2 PHE A 9 4.675 -2.091 -0.926 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.990 -2.228 -1.520 1.00 0.00 C ATOM 109 CE2 PHE A 9 4.122 -1.215 -1.830 1.00 0.00 C ATOM 110 CZ PHE A 9 2.779 -1.277 -2.130 1.00 0.00 C ATOM 0 H PHE A 9 2.233 -3.790 1.526 1.00 0.00 H new ATOM 0 HA PHE A 9 4.780 -4.003 2.888 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.625 -4.031 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.166 -5.000 0.630 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.919 -3.854 -0.141 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.729 -2.032 -0.699 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.937 -2.284 -1.752 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.745 -0.473 -2.308 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.347 -0.585 -2.838 1.00 0.00 H new ATOM 120 N ALA A 10 3.601 -1.131 2.218 1.00 0.00 N ATOM 121 CA ALA A 10 3.728 0.348 2.264 1.00 0.00 C ATOM 122 C ALA A 10 4.685 0.908 3.320 1.00 0.00 C ATOM 123 O ALA A 10 4.290 1.296 4.403 1.00 0.00 O ATOM 124 CB ALA A 10 2.316 0.908 2.474 1.00 0.00 C ATOM 0 H ALA A 10 2.633 -1.453 2.207 1.00 0.00 H new ATOM 0 HA ALA A 10 4.179 0.661 1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.359 1.996 2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.676 0.600 1.647 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.908 0.526 3.410 1.00 0.00 H new ATOM 130 N THR A 11 5.938 0.923 2.940 1.00 0.00 N ATOM 131 CA THR A 11 7.013 1.447 3.843 1.00 0.00 C ATOM 132 C THR A 11 7.268 2.930 3.489 1.00 0.00 C ATOM 133 O THR A 11 8.332 3.461 3.735 1.00 0.00 O ATOM 134 CB THR A 11 8.281 0.578 3.629 1.00 0.00 C ATOM 135 OG1 THR A 11 7.842 -0.746 3.900 1.00 0.00 O ATOM 136 CG2 THR A 11 9.354 0.803 4.719 1.00 0.00 C ATOM 0 H THR A 11 6.267 0.591 2.033 1.00 0.00 H new ATOM 0 HA THR A 11 6.726 1.393 4.893 1.00 0.00 H new ATOM 0 HB THR A 11 8.693 0.794 2.643 1.00 0.00 H new ATOM 0 HG1 THR A 11 7.243 -1.045 3.184 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.217 0.169 4.517 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.663 1.848 4.715 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.940 0.551 5.695 1.00 0.00 H new ATOM 144 N ASN A 12 6.223 3.498 2.924 1.00 0.00 N ATOM 145 CA ASN A 12 6.049 4.905 2.430 1.00 0.00 C ATOM 146 C ASN A 12 5.963 5.094 0.890 1.00 0.00 C ATOM 147 O ASN A 12 5.012 5.695 0.429 1.00 0.00 O ATOM 148 CB ASN A 12 7.188 5.785 2.955 1.00 0.00 C ATOM 149 CG ASN A 12 7.021 7.234 2.474 1.00 0.00 C ATOM 150 OD1 ASN A 12 7.710 7.690 1.584 1.00 0.00 O ATOM 151 ND2 ASN A 12 6.116 7.989 3.037 1.00 0.00 N ATOM 0 H ASN A 12 5.373 2.956 2.770 1.00 0.00 H new ATOM 0 HA ASN A 12 5.073 5.198 2.818 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.203 5.758 4.045 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.145 5.391 2.613 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.992 8.953 2.728 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.533 7.614 3.785 1.00 0.00 H new ATOM 158 N PRO A 13 6.916 4.600 0.133 1.00 0.00 N ATOM 159 CA PRO A 13 7.182 5.079 -1.258 1.00 0.00 C ATOM 160 C PRO A 13 6.080 4.687 -2.236 1.00 0.00 C ATOM 161 O PRO A 13 5.644 5.495 -3.033 1.00 0.00 O ATOM 162 CB PRO A 13 8.528 4.476 -1.639 1.00 0.00 C ATOM 163 CG PRO A 13 8.720 3.266 -0.704 1.00 0.00 C ATOM 164 CD PRO A 13 7.842 3.511 0.536 1.00 0.00 C ATOM 0 HA PRO A 13 7.201 6.168 -1.301 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.538 4.169 -2.685 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.332 5.201 -1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.431 2.342 -1.205 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.767 3.160 -0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.296 2.611 0.819 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.444 3.802 1.397 1.00 0.00 H new ATOM 172 N ASP A 14 5.673 3.452 -2.133 1.00 0.00 N ATOM 173 CA ASP A 14 4.603 2.927 -3.023 1.00 0.00 C ATOM 174 C ASP A 14 3.509 2.299 -2.169 1.00 0.00 C ATOM 175 O ASP A 14 3.782 1.514 -1.283 1.00 0.00 O ATOM 176 CB ASP A 14 5.221 1.883 -3.974 1.00 0.00 C ATOM 177 CG ASP A 14 4.133 1.302 -4.899 1.00 0.00 C ATOM 178 OD1 ASP A 14 3.554 2.089 -5.631 1.00 0.00 O ATOM 179 OD2 ASP A 14 3.939 0.100 -4.825 1.00 0.00 O ATOM 0 H ASP A 14 6.041 2.778 -1.462 1.00 0.00 H new ATOM 0 HA ASP A 14 4.164 3.731 -3.614 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.009 2.344 -4.570 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.685 1.083 -3.397 1.00 0.00 H new ATOM 184 N CYS A 15 2.303 2.692 -2.480 1.00 0.00 N ATOM 185 CA CYS A 15 1.093 2.197 -1.770 1.00 0.00 C ATOM 186 C CYS A 15 -0.169 2.777 -2.419 1.00 0.00 C ATOM 187 O CYS A 15 -0.288 3.965 -2.641 1.00 0.00 O ATOM 188 CB CYS A 15 1.166 2.618 -0.298 1.00 0.00 C ATOM 189 SG CYS A 15 -0.184 2.181 0.828 1.00 0.00 S ATOM 0 H CYS A 15 2.103 3.360 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 15 1.051 1.110 -1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.083 2.199 0.115 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.272 3.703 -0.274 1.00 0.00 H new