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 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -2.83! K(o=-2.8!,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -3.710 4.399 3.039 1.00 0.00 N ATOM 11 CA CYS A 2 -3.109 4.139 1.705 1.00 0.00 C ATOM 12 C CYS A 2 -3.714 2.871 1.087 1.00 0.00 C ATOM 13 O CYS A 2 -4.360 2.916 0.058 1.00 0.00 O ATOM 14 CB CYS A 2 -1.576 3.955 1.838 1.00 0.00 C ATOM 15 SG CYS A 2 -0.666 3.616 0.310 1.00 0.00 S ATOM 0 HA CYS A 2 -3.320 4.993 1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.162 4.857 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.390 3.137 2.534 1.00 0.00 H new ATOM 20 N CYS A 3 -3.468 1.781 1.767 1.00 0.00 N ATOM 21 CA CYS A 3 -3.954 0.431 1.351 1.00 0.00 C ATOM 22 C CYS A 3 -5.064 0.012 2.333 1.00 0.00 C ATOM 23 O CYS A 3 -4.878 0.040 3.534 1.00 0.00 O ATOM 24 CB CYS A 3 -2.701 -0.436 1.384 1.00 0.00 C ATOM 25 SG CYS A 3 -2.654 -2.176 0.891 1.00 0.00 S ATOM 0 H CYS A 3 -2.926 1.773 2.631 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.405 0.365 0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.963 0.074 0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.335 -0.402 2.410 1.00 0.00 H new ATOM 30 N SER A 4 -6.188 -0.363 1.774 1.00 0.00 N ATOM 31 CA SER A 4 -7.377 -0.793 2.557 1.00 0.00 C ATOM 32 C SER A 4 -7.114 -1.969 3.495 1.00 0.00 C ATOM 33 O SER A 4 -7.553 -1.976 4.629 1.00 0.00 O ATOM 34 CB SER A 4 -8.488 -1.161 1.563 1.00 0.00 C ATOM 35 OG SER A 4 -8.718 0.041 0.840 1.00 0.00 O ATOM 0 H SER A 4 -6.330 -0.388 0.764 1.00 0.00 H new ATOM 0 HA SER A 4 -7.663 0.038 3.202 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.179 -1.971 0.902 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.389 -1.495 2.078 1.00 0.00 H new ATOM 0 HG SER A 4 -9.421 -0.107 0.174 1.00 0.00 H new ATOM 41 N TYR A 5 -6.395 -2.926 2.976 1.00 0.00 N ATOM 42 CA TYR A 5 -6.055 -4.144 3.766 1.00 0.00 C ATOM 43 C TYR A 5 -5.019 -3.844 4.872 1.00 0.00 C ATOM 44 O TYR A 5 -4.211 -2.952 4.711 1.00 0.00 O ATOM 45 CB TYR A 5 -5.528 -5.186 2.773 1.00 0.00 C ATOM 46 CG TYR A 5 -6.627 -5.482 1.739 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.766 -6.179 2.103 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.496 -5.050 0.432 1.00 0.00 C ATOM 49 CE1 TYR A 5 -8.754 -6.438 1.177 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.486 -5.310 -0.492 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.621 -6.005 -0.127 1.00 0.00 C ATOM 52 OH TYR A 5 -9.611 -6.263 -1.053 1.00 0.00 O ATOM 0 H TYR A 5 -6.024 -2.916 2.026 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.938 -4.516 4.285 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.632 -4.815 2.276 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.247 -6.099 3.297 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.882 -6.523 3.120 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.613 -4.505 0.133 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.638 -6.983 1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.372 -4.967 -1.510 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.354 -5.886 -1.920 1.00 0.00 H new ATOM 62 N PRO A 6 -5.062 -4.576 5.968 1.00 0.00 N ATOM 63 CA PRO A 6 -3.980 -4.542 6.999 1.00 0.00 C ATOM 64 C PRO A 6 -2.571 -4.912 6.459 1.00 0.00 C ATOM 65 O PRO A 6 -1.670 -4.112 6.614 1.00 0.00 O ATOM 66 CB PRO A 6 -4.437 -5.494 8.118 1.00 0.00 C ATOM 67 CG PRO A 6 -5.798 -6.085 7.703 1.00 0.00 C ATOM 68 CD PRO A 6 -6.179 -5.505 6.329 1.00 0.00 C ATOM 0 HA PRO A 6 -3.848 -3.522 7.359 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.705 -6.288 8.268 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.525 -4.959 9.063 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.740 -7.172 7.653 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.560 -5.840 8.443 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.289 -6.295 5.586 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.131 -4.976 6.376 1.00 0.00 H new ATOM 76 N PRO A 7 -2.388 -6.072 5.852 1.00 0.00 N ATOM 77 CA PRO A 7 -1.054 -6.513 5.340 1.00 0.00 C ATOM 78 C PRO A 7 -0.711 -5.674 4.099 1.00 0.00 C ATOM 79 O PRO A 7 -1.052 -6.015 2.983 1.00 0.00 O ATOM 80 CB PRO A 7 -1.211 -7.999 5.036 1.00 0.00 C ATOM 81 CG PRO A 7 -2.707 -8.187 4.774 1.00 0.00 C ATOM 82 CD PRO A 7 -3.437 -7.100 5.577 1.00 0.00 C ATOM 0 HA PRO A 7 -0.235 -6.371 6.045 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.618 -8.291 4.169 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.876 -8.612 5.873 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.928 -8.096 3.710 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.032 -9.180 5.083 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.268 -6.678 5.011 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.852 -7.501 6.502 1.00 0.00 H new ATOM 90 N CYS A 8 -0.040 -4.587 4.366 1.00 0.00 N ATOM 91 CA CYS A 8 0.384 -3.638 3.292 1.00 0.00 C ATOM 92 C CYS A 8 1.684 -2.940 3.711 1.00 0.00 C ATOM 93 O CYS A 8 2.129 -3.074 4.835 1.00 0.00 O ATOM 94 CB CYS A 8 -0.695 -2.587 3.103 1.00 0.00 C ATOM 95 SG CYS A 8 -2.394 -3.050 2.689 1.00 0.00 S ATOM 0 H CYS A 8 0.240 -4.309 5.307 1.00 0.00 H new ATOM 0 HA CYS A 8 0.541 -4.187 2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.739 -2.007 4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.349 -1.913 2.319 1.00 0.00 H new ATOM 100 N PHE A 9 2.256 -2.209 2.788 1.00 0.00 N ATOM 101 CA PHE A 9 3.515 -1.475 3.068 1.00 0.00 C ATOM 102 C PHE A 9 3.111 -0.198 3.827 1.00 0.00 C ATOM 103 O PHE A 9 2.236 0.528 3.390 1.00 0.00 O ATOM 104 CB PHE A 9 4.195 -1.153 1.720 1.00 0.00 C ATOM 105 CG PHE A 9 3.342 -0.208 0.853 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.298 -0.683 0.078 1.00 0.00 C ATOM 107 CD2 PHE A 9 3.620 1.148 0.845 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.548 0.185 -0.690 1.00 0.00 C ATOM 109 CE2 PHE A 9 2.872 2.013 0.080 1.00 0.00 C ATOM 110 CZ PHE A 9 1.834 1.533 -0.689 1.00 0.00 C ATOM 0 H PHE A 9 1.895 -2.092 1.841 1.00 0.00 H new ATOM 0 HA PHE A 9 4.222 -2.048 3.668 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.167 -0.696 1.905 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.376 -2.080 1.175 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.069 -1.738 0.074 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.432 1.531 1.445 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.736 -0.193 -1.293 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.098 3.069 0.082 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.246 2.212 -1.289 1.00 0.00 H new ATOM 120 N ALA A 10 3.747 0.030 4.945 1.00 0.00 N ATOM 121 CA ALA A 10 3.460 1.223 5.781 1.00 0.00 C ATOM 122 C ALA A 10 4.091 2.511 5.209 1.00 0.00 C ATOM 123 O ALA A 10 4.935 3.113 5.845 1.00 0.00 O ATOM 124 CB ALA A 10 3.989 0.926 7.200 1.00 0.00 C ATOM 0 H ALA A 10 4.473 -0.581 5.320 1.00 0.00 H new ATOM 0 HA ALA A 10 2.386 1.407 5.797 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.796 1.782 7.847 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.483 0.047 7.600 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.062 0.738 7.156 1.00 0.00 H new ATOM 130 N THR A 11 3.663 2.897 4.023 1.00 0.00 N ATOM 131 CA THR A 11 4.195 4.136 3.347 1.00 0.00 C ATOM 132 C THR A 11 5.736 4.096 3.413 1.00 0.00 C ATOM 133 O THR A 11 6.407 5.082 3.649 1.00 0.00 O ATOM 134 CB THR A 11 3.601 5.366 4.099 1.00 0.00 C ATOM 135 OG1 THR A 11 2.197 5.187 3.969 1.00 0.00 O ATOM 136 CG2 THR A 11 3.857 6.709 3.376 1.00 0.00 C ATOM 0 H THR A 11 2.955 2.397 3.485 1.00 0.00 H new ATOM 0 HA THR A 11 3.909 4.199 2.297 1.00 0.00 H new ATOM 0 HB THR A 11 4.026 5.411 5.102 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.730 5.922 4.419 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.417 7.522 3.953 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.931 6.871 3.279 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.404 6.681 2.385 1.00 0.00 H new ATOM 144 N ASN A 12 6.229 2.904 3.190 1.00 0.00 N ATOM 145 CA ASN A 12 7.692 2.635 3.214 1.00 0.00 C ATOM 146 C ASN A 12 8.528 3.242 2.075 1.00 0.00 C ATOM 147 O ASN A 12 9.643 3.659 2.326 1.00 0.00 O ATOM 148 CB ASN A 12 7.868 1.101 3.257 1.00 0.00 C ATOM 149 CG ASN A 12 7.207 0.548 4.530 1.00 0.00 C ATOM 150 OD1 ASN A 12 7.400 1.049 5.620 1.00 0.00 O ATOM 151 ND2 ASN A 12 6.419 -0.487 4.435 1.00 0.00 N ATOM 0 H ASN A 12 5.657 2.084 2.987 1.00 0.00 H new ATOM 0 HA ASN A 12 8.086 3.140 4.096 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.418 0.647 2.374 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.927 0.845 3.243 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.973 -0.867 5.270 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.249 -0.917 3.526 1.00 0.00 H new ATOM 158 N PRO A 13 8.012 3.292 0.870 1.00 0.00 N ATOM 159 CA PRO A 13 8.644 4.069 -0.229 1.00 0.00 C ATOM 160 C PRO A 13 8.295 5.536 0.037 1.00 0.00 C ATOM 161 O PRO A 13 9.166 6.351 0.269 1.00 0.00 O ATOM 162 CB PRO A 13 8.036 3.521 -1.517 1.00 0.00 C ATOM 163 CG PRO A 13 6.776 2.724 -1.109 1.00 0.00 C ATOM 164 CD PRO A 13 6.765 2.608 0.429 1.00 0.00 C ATOM 0 HA PRO A 13 9.729 3.990 -0.300 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.777 4.332 -2.198 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.747 2.880 -2.039 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.876 3.228 -1.460 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.786 1.735 -1.566 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.881 3.083 0.855 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.752 1.566 0.747 1.00 0.00 H new ATOM 172 N ASP A 14 7.003 5.754 -0.012 1.00 0.00 N ATOM 173 CA ASP A 14 6.294 7.047 0.194 1.00 0.00 C ATOM 174 C ASP A 14 4.991 6.900 -0.609 1.00 0.00 C ATOM 175 O ASP A 14 4.908 7.338 -1.742 1.00 0.00 O ATOM 176 CB ASP A 14 7.115 8.224 -0.363 1.00 0.00 C ATOM 177 CG ASP A 14 6.381 9.550 -0.091 1.00 0.00 C ATOM 178 OD1 ASP A 14 6.565 10.052 1.007 1.00 0.00 O ATOM 179 OD2 ASP A 14 5.681 9.985 -0.990 1.00 0.00 O ATOM 0 H ASP A 14 6.351 4.995 -0.209 1.00 0.00 H new ATOM 0 HA ASP A 14 6.126 7.253 1.251 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.101 8.242 0.101 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.269 8.097 -1.435 1.00 0.00 H new ATOM 184 N CYS A 15 4.012 6.274 -0.001 1.00 0.00 N ATOM 185 CA CYS A 15 2.688 6.066 -0.672 1.00 0.00 C ATOM 186 C CYS A 15 2.180 7.337 -1.380 1.00 0.00 C ATOM 187 O CYS A 15 2.279 8.436 -0.871 1.00 0.00 O ATOM 188 CB CYS A 15 1.637 5.636 0.366 1.00 0.00 C ATOM 189 SG CYS A 15 -0.047 5.446 -0.279 1.00 0.00 S ATOM 0 H CYS A 15 4.074 5.893 0.943 1.00 0.00 H new ATOM 0 HA CYS A 15 2.835 5.290 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.950 4.689 0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.621 6.372 1.170 1.00 0.00 H new