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 -63:sc= 0.587 USER MOD Single : A 12 ASN : amide:sc= -1.34 K(o=-1.3,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.312 4.653 2.093 1.00 0.00 N ATOM 11 CA CYS A 2 -4.065 4.015 0.766 1.00 0.00 C ATOM 12 C CYS A 2 -4.262 2.489 0.795 1.00 0.00 C ATOM 13 O CYS A 2 -5.101 1.963 0.090 1.00 0.00 O ATOM 14 CB CYS A 2 -2.635 4.357 0.343 1.00 0.00 C ATOM 15 SG CYS A 2 -1.310 3.870 1.477 1.00 0.00 S ATOM 0 HA CYS A 2 -4.791 4.401 0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.445 3.888 -0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.574 5.435 0.192 1.00 0.00 H new ATOM 20 N CYS A 3 -3.478 1.837 1.617 1.00 0.00 N ATOM 21 CA CYS A 3 -3.555 0.353 1.750 1.00 0.00 C ATOM 22 C CYS A 3 -4.575 0.010 2.848 1.00 0.00 C ATOM 23 O CYS A 3 -4.229 -0.328 3.964 1.00 0.00 O ATOM 24 CB CYS A 3 -2.142 -0.159 2.091 1.00 0.00 C ATOM 25 SG CYS A 3 -1.952 -1.944 2.316 1.00 0.00 S ATOM 0 H CYS A 3 -2.777 2.280 2.211 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.887 -0.125 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.466 0.157 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.813 0.335 3.005 1.00 0.00 H new ATOM 30 N SER A 4 -5.821 0.123 2.461 1.00 0.00 N ATOM 31 CA SER A 4 -6.978 -0.159 3.362 1.00 0.00 C ATOM 32 C SER A 4 -6.869 -1.547 4.002 1.00 0.00 C ATOM 33 O SER A 4 -7.173 -1.738 5.163 1.00 0.00 O ATOM 34 CB SER A 4 -8.270 -0.071 2.534 1.00 0.00 C ATOM 35 OG SER A 4 -9.326 -0.300 3.458 1.00 0.00 O ATOM 0 H SER A 4 -6.092 0.410 1.521 1.00 0.00 H new ATOM 0 HA SER A 4 -6.984 0.575 4.168 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.367 0.906 2.060 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.277 -0.814 1.737 1.00 0.00 H new ATOM 0 HG SER A 4 -10.186 -0.255 2.990 1.00 0.00 H new ATOM 41 N TYR A 5 -6.427 -2.465 3.187 1.00 0.00 N ATOM 42 CA TYR A 5 -6.251 -3.881 3.607 1.00 0.00 C ATOM 43 C TYR A 5 -5.122 -3.997 4.656 1.00 0.00 C ATOM 44 O TYR A 5 -4.153 -3.271 4.562 1.00 0.00 O ATOM 45 CB TYR A 5 -5.929 -4.682 2.345 1.00 0.00 C ATOM 46 CG TYR A 5 -7.071 -4.472 1.331 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.229 -5.223 1.406 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.954 -3.523 0.331 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.250 -5.029 0.499 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.977 -3.331 -0.574 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.131 -4.082 -0.497 1.00 0.00 C ATOM 52 OH TYR A 5 -10.153 -3.888 -1.403 1.00 0.00 O ATOM 0 H TYR A 5 -6.173 -2.284 2.216 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.154 -4.269 4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.980 -4.355 1.920 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.824 -5.740 2.584 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.335 -5.968 2.181 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.055 -2.928 0.259 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.149 -5.623 0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.873 -2.586 -1.349 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.901 -3.182 -2.034 1.00 0.00 H new ATOM 62 N PRO A 6 -5.261 -4.888 5.618 1.00 0.00 N ATOM 63 CA PRO A 6 -4.249 -5.068 6.704 1.00 0.00 C ATOM 64 C PRO A 6 -2.797 -5.294 6.211 1.00 0.00 C ATOM 65 O PRO A 6 -1.921 -4.574 6.649 1.00 0.00 O ATOM 66 CB PRO A 6 -4.750 -6.246 7.552 1.00 0.00 C ATOM 67 CG PRO A 6 -6.100 -6.699 6.974 1.00 0.00 C ATOM 68 CD PRO A 6 -6.424 -5.819 5.757 1.00 0.00 C ATOM 0 HA PRO A 6 -4.172 -4.144 7.277 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.031 -7.065 7.531 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.862 -5.947 8.594 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.055 -7.748 6.683 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.884 -6.610 7.726 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.553 -6.423 4.859 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.352 -5.268 5.907 1.00 0.00 H new ATOM 76 N PRO A 7 -2.554 -6.251 5.337 1.00 0.00 N ATOM 77 CA PRO A 7 -1.168 -6.607 4.912 1.00 0.00 C ATOM 78 C PRO A 7 -0.604 -5.482 4.031 1.00 0.00 C ATOM 79 O PRO A 7 -0.924 -5.376 2.862 1.00 0.00 O ATOM 80 CB PRO A 7 -1.302 -7.931 4.174 1.00 0.00 C ATOM 81 CG PRO A 7 -2.743 -7.952 3.668 1.00 0.00 C ATOM 82 CD PRO A 7 -3.571 -7.103 4.645 1.00 0.00 C ATOM 0 HA PRO A 7 -0.471 -6.715 5.743 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.592 -7.998 3.349 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.103 -8.774 4.835 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.804 -7.547 2.658 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.123 -8.973 3.626 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.309 -6.496 4.120 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.117 -7.727 5.353 1.00 0.00 H new ATOM 90 N CYS A 8 0.219 -4.678 4.649 1.00 0.00 N ATOM 91 CA CYS A 8 0.865 -3.524 3.949 1.00 0.00 C ATOM 92 C CYS A 8 2.359 -3.500 4.253 1.00 0.00 C ATOM 93 O CYS A 8 2.820 -4.076 5.219 1.00 0.00 O ATOM 94 CB CYS A 8 0.209 -2.228 4.431 1.00 0.00 C ATOM 95 SG CYS A 8 -1.594 -2.169 4.290 1.00 0.00 S ATOM 0 H CYS A 8 0.478 -4.773 5.631 1.00 0.00 H new ATOM 0 HA CYS A 8 0.734 -3.624 2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.480 -2.071 5.475 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.628 -1.397 3.864 1.00 0.00 H new ATOM 100 N PHE A 9 3.055 -2.815 3.387 1.00 0.00 N ATOM 101 CA PHE A 9 4.530 -2.662 3.498 1.00 0.00 C ATOM 102 C PHE A 9 4.908 -1.765 4.697 1.00 0.00 C ATOM 103 O PHE A 9 4.483 -1.999 5.812 1.00 0.00 O ATOM 104 CB PHE A 9 5.009 -2.080 2.135 1.00 0.00 C ATOM 105 CG PHE A 9 4.360 -0.720 1.751 1.00 0.00 C ATOM 106 CD1 PHE A 9 3.471 -0.023 2.567 1.00 0.00 C ATOM 107 CD2 PHE A 9 4.685 -0.173 0.522 1.00 0.00 C ATOM 108 CE1 PHE A 9 2.932 1.176 2.161 1.00 0.00 C ATOM 109 CE2 PHE A 9 4.144 1.028 0.117 1.00 0.00 C ATOM 110 CZ PHE A 9 3.268 1.701 0.936 1.00 0.00 C ATOM 0 H PHE A 9 2.646 -2.341 2.582 1.00 0.00 H new ATOM 0 HA PHE A 9 5.022 -3.615 3.692 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.091 -1.955 2.168 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.795 -2.805 1.350 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.202 -0.429 3.531 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.372 -0.694 -0.128 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.245 1.705 2.805 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.408 1.441 -0.845 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.844 2.642 0.617 1.00 0.00 H new ATOM 120 N ALA A 10 5.698 -0.763 4.419 1.00 0.00 N ATOM 121 CA ALA A 10 6.158 0.195 5.444 1.00 0.00 C ATOM 122 C ALA A 10 5.059 1.235 5.718 1.00 0.00 C ATOM 123 O ALA A 10 4.231 1.022 6.582 1.00 0.00 O ATOM 124 CB ALA A 10 7.457 0.851 4.924 1.00 0.00 C ATOM 0 H ALA A 10 6.053 -0.569 3.482 1.00 0.00 H new ATOM 0 HA ALA A 10 6.364 -0.306 6.390 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.823 1.566 5.660 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.212 0.082 4.758 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.253 1.368 3.986 1.00 0.00 H new ATOM 130 N THR A 11 5.088 2.313 4.967 1.00 0.00 N ATOM 131 CA THR A 11 4.103 3.439 5.089 1.00 0.00 C ATOM 132 C THR A 11 4.570 4.590 4.168 1.00 0.00 C ATOM 133 O THR A 11 4.765 5.715 4.591 1.00 0.00 O ATOM 134 CB THR A 11 4.028 3.896 6.605 1.00 0.00 C ATOM 135 OG1 THR A 11 3.158 5.019 6.626 1.00 0.00 O ATOM 136 CG2 THR A 11 5.378 4.386 7.181 1.00 0.00 C ATOM 0 H THR A 11 5.788 2.463 4.241 1.00 0.00 H new ATOM 0 HA THR A 11 3.104 3.129 4.782 1.00 0.00 H new ATOM 0 HB THR A 11 3.707 3.041 7.200 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.551 5.747 6.101 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.244 4.681 8.222 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.112 3.582 7.123 1.00 0.00 H new ATOM 0 HG23 THR A 11 5.731 5.241 6.604 1.00 0.00 H new ATOM 144 N ASN A 12 4.735 4.264 2.909 1.00 0.00 N ATOM 145 CA ASN A 12 5.186 5.267 1.895 1.00 0.00 C ATOM 146 C ASN A 12 4.236 6.489 1.853 1.00 0.00 C ATOM 147 O ASN A 12 3.060 6.342 2.123 1.00 0.00 O ATOM 148 CB ASN A 12 5.227 4.569 0.525 1.00 0.00 C ATOM 149 CG ASN A 12 6.218 3.390 0.527 1.00 0.00 C ATOM 150 OD1 ASN A 12 6.347 2.648 1.483 1.00 0.00 O ATOM 151 ND2 ASN A 12 6.940 3.184 -0.539 1.00 0.00 N ATOM 0 H ASN A 12 4.573 3.329 2.536 1.00 0.00 H new ATOM 0 HA ASN A 12 6.175 5.640 2.162 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.231 4.209 0.268 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.514 5.287 -0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.602 2.409 -0.564 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.842 3.798 -1.348 1.00 0.00 H new ATOM 158 N PRO A 13 4.752 7.655 1.523 1.00 0.00 N ATOM 159 CA PRO A 13 3.980 8.930 1.618 1.00 0.00 C ATOM 160 C PRO A 13 2.838 8.948 0.597 1.00 0.00 C ATOM 161 O PRO A 13 1.677 8.958 0.957 1.00 0.00 O ATOM 162 CB PRO A 13 5.000 10.046 1.381 1.00 0.00 C ATOM 163 CG PRO A 13 6.225 9.385 0.730 1.00 0.00 C ATOM 164 CD PRO A 13 6.142 7.873 1.013 1.00 0.00 C ATOM 0 HA PRO A 13 3.500 9.054 2.589 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.586 10.819 0.733 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.272 10.529 2.320 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.237 9.574 -0.343 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.147 9.801 1.137 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.328 7.291 0.110 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.886 7.567 1.749 1.00 0.00 H new ATOM 172 N ASP A 14 3.223 8.949 -0.652 1.00 0.00 N ATOM 173 CA ASP A 14 2.254 8.967 -1.782 1.00 0.00 C ATOM 174 C ASP A 14 1.851 7.533 -2.159 1.00 0.00 C ATOM 175 O ASP A 14 1.776 7.177 -3.320 1.00 0.00 O ATOM 176 CB ASP A 14 2.947 9.694 -2.940 1.00 0.00 C ATOM 177 CG ASP A 14 3.316 11.124 -2.497 1.00 0.00 C ATOM 178 OD1 ASP A 14 4.409 11.263 -1.971 1.00 0.00 O ATOM 179 OD2 ASP A 14 2.484 11.992 -2.708 1.00 0.00 O ATOM 0 H ASP A 14 4.201 8.938 -0.942 1.00 0.00 H new ATOM 0 HA ASP A 14 1.332 9.484 -1.517 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.843 9.152 -3.240 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.289 9.728 -3.808 1.00 0.00 H new ATOM 184 N CYS A 15 1.599 6.753 -1.139 1.00 0.00 N ATOM 185 CA CYS A 15 1.196 5.337 -1.308 1.00 0.00 C ATOM 186 C CYS A 15 -0.183 5.187 -1.967 1.00 0.00 C ATOM 187 O CYS A 15 -0.919 6.138 -2.143 1.00 0.00 O ATOM 188 CB CYS A 15 1.200 4.686 0.070 1.00 0.00 C ATOM 189 SG CYS A 15 0.083 5.325 1.343 1.00 0.00 S ATOM 0 H CYS A 15 1.660 7.056 -0.167 1.00 0.00 H new ATOM 0 HA CYS A 15 1.904 4.848 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.975 3.628 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.215 4.749 0.461 1.00 0.00 H new