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 101:sc= -0.274 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0855 USER MOD Single : A 12 ASN : amide:sc= -0.0202 X(o=-0.02,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -3.654 4.408 3.204 1.00 0.00 N ATOM 11 CA CYS A 2 -3.473 4.379 1.729 1.00 0.00 C ATOM 12 C CYS A 2 -3.963 3.045 1.150 1.00 0.00 C ATOM 13 O CYS A 2 -4.706 3.025 0.188 1.00 0.00 O ATOM 14 CB CYS A 2 -1.975 4.587 1.398 1.00 0.00 C ATOM 15 SG CYS A 2 -1.503 4.509 -0.347 1.00 0.00 S ATOM 0 HA CYS A 2 -4.062 5.179 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.673 5.559 1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.401 3.835 1.939 1.00 0.00 H new ATOM 20 N CYS A 3 -3.526 1.974 1.762 1.00 0.00 N ATOM 21 CA CYS A 3 -3.912 0.596 1.320 1.00 0.00 C ATOM 22 C CYS A 3 -5.035 0.113 2.258 1.00 0.00 C ATOM 23 O CYS A 3 -4.915 0.191 3.465 1.00 0.00 O ATOM 24 CB CYS A 3 -2.638 -0.246 1.404 1.00 0.00 C ATOM 25 SG CYS A 3 -2.619 -1.982 0.893 1.00 0.00 S ATOM 0 H CYS A 3 -2.903 1.996 2.569 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.296 0.536 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.879 0.267 0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.307 -0.217 2.442 1.00 0.00 H new ATOM 30 N SER A 4 -6.093 -0.373 1.658 1.00 0.00 N ATOM 31 CA SER A 4 -7.282 -0.876 2.398 1.00 0.00 C ATOM 32 C SER A 4 -7.005 -2.031 3.360 1.00 0.00 C ATOM 33 O SER A 4 -7.493 -2.057 4.473 1.00 0.00 O ATOM 34 CB SER A 4 -8.334 -1.315 1.362 1.00 0.00 C ATOM 35 OG SER A 4 -7.725 -2.353 0.604 1.00 0.00 O ATOM 0 H SER A 4 -6.179 -0.442 0.644 1.00 0.00 H new ATOM 0 HA SER A 4 -7.629 -0.057 3.028 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.241 -1.670 1.852 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.623 -0.482 0.722 1.00 0.00 H new ATOM 0 HG SER A 4 -8.054 -3.222 0.916 1.00 0.00 H new ATOM 41 N TYR A 5 -6.218 -2.951 2.878 1.00 0.00 N ATOM 42 CA TYR A 5 -5.847 -4.154 3.677 1.00 0.00 C ATOM 43 C TYR A 5 -4.920 -3.809 4.867 1.00 0.00 C ATOM 44 O TYR A 5 -4.142 -2.880 4.773 1.00 0.00 O ATOM 45 CB TYR A 5 -5.179 -5.129 2.700 1.00 0.00 C ATOM 46 CG TYR A 5 -6.170 -5.445 1.564 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.215 -6.326 1.763 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.027 -4.848 0.325 1.00 0.00 C ATOM 49 CE1 TYR A 5 -8.101 -6.604 0.743 1.00 0.00 C ATOM 50 CE2 TYR A 5 -6.913 -5.128 -0.695 1.00 0.00 C ATOM 51 CZ TYR A 5 -7.956 -6.007 -0.492 1.00 0.00 C ATOM 52 OH TYR A 5 -8.842 -6.287 -1.513 1.00 0.00 O ATOM 0 H TYR A 5 -5.807 -2.920 1.945 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.732 -4.598 4.132 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.266 -4.692 2.295 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.892 -6.045 3.217 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.339 -6.801 2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.215 -4.157 0.154 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.914 -7.294 0.913 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.789 -4.656 -1.658 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.591 -5.778 -2.312 1.00 0.00 H new ATOM 62 N PRO A 6 -5.021 -4.538 5.960 1.00 0.00 N ATOM 63 CA PRO A 6 -3.998 -4.483 7.048 1.00 0.00 C ATOM 64 C PRO A 6 -2.567 -4.897 6.602 1.00 0.00 C ATOM 65 O PRO A 6 -1.661 -4.111 6.800 1.00 0.00 O ATOM 66 CB PRO A 6 -4.542 -5.383 8.173 1.00 0.00 C ATOM 67 CG PRO A 6 -5.904 -5.939 7.710 1.00 0.00 C ATOM 68 CD PRO A 6 -6.144 -5.480 6.263 1.00 0.00 C ATOM 0 HA PRO A 6 -3.862 -3.453 7.378 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.847 -6.197 8.382 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.654 -4.815 9.097 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.910 -7.027 7.769 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.702 -5.580 8.360 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.144 -6.326 5.576 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.111 -4.986 6.161 1.00 0.00 H new ATOM 76 N PRO A 7 -2.372 -6.070 6.028 1.00 0.00 N ATOM 77 CA PRO A 7 -1.020 -6.552 5.605 1.00 0.00 C ATOM 78 C PRO A 7 -0.591 -5.894 4.277 1.00 0.00 C ATOM 79 O PRO A 7 -0.598 -6.512 3.229 1.00 0.00 O ATOM 80 CB PRO A 7 -1.166 -8.068 5.507 1.00 0.00 C ATOM 81 CG PRO A 7 -2.645 -8.306 5.182 1.00 0.00 C ATOM 82 CD PRO A 7 -3.422 -7.087 5.712 1.00 0.00 C ATOM 0 HA PRO A 7 -0.231 -6.284 6.308 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.521 -8.477 4.729 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.885 -8.553 6.442 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.791 -8.419 4.108 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.000 -9.224 5.651 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.124 -6.712 4.968 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.003 -7.343 6.598 1.00 0.00 H new ATOM 90 N CYS A 8 -0.237 -4.641 4.381 1.00 0.00 N ATOM 91 CA CYS A 8 0.209 -3.826 3.222 1.00 0.00 C ATOM 92 C CYS A 8 1.618 -3.281 3.425 1.00 0.00 C ATOM 93 O CYS A 8 2.148 -3.304 4.519 1.00 0.00 O ATOM 94 CB CYS A 8 -0.715 -2.692 3.067 1.00 0.00 C ATOM 95 SG CYS A 8 -2.463 -2.923 2.670 1.00 0.00 S ATOM 0 H CYS A 8 -0.241 -4.131 5.264 1.00 0.00 H new ATOM 0 HA CYS A 8 0.213 -4.461 2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.677 -2.127 3.998 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.299 -2.052 2.289 1.00 0.00 H new ATOM 100 N PHE A 9 2.172 -2.800 2.340 1.00 0.00 N ATOM 101 CA PHE A 9 3.533 -2.225 2.380 1.00 0.00 C ATOM 102 C PHE A 9 3.283 -0.788 2.859 1.00 0.00 C ATOM 103 O PHE A 9 2.361 -0.144 2.394 1.00 0.00 O ATOM 104 CB PHE A 9 4.134 -2.259 0.960 1.00 0.00 C ATOM 105 CG PHE A 9 3.373 -1.356 -0.030 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.220 -1.787 -0.662 1.00 0.00 C ATOM 107 CD2 PHE A 9 3.851 -0.084 -0.297 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.559 -0.959 -1.547 1.00 0.00 C ATOM 109 CE2 PHE A 9 3.191 0.742 -1.180 1.00 0.00 C ATOM 110 CZ PHE A 9 2.043 0.306 -1.806 1.00 0.00 C ATOM 0 H PHE A 9 1.727 -2.785 1.422 1.00 0.00 H new ATOM 0 HA PHE A 9 4.235 -2.756 3.023 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.177 -1.945 1.004 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.125 -3.284 0.591 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.835 -2.776 -0.462 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.749 0.264 0.191 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.661 -1.303 -2.038 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.573 1.732 -1.382 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.524 0.953 -2.497 1.00 0.00 H new ATOM 120 N ALA A 10 4.097 -0.337 3.774 1.00 0.00 N ATOM 121 CA ALA A 10 3.951 1.046 4.319 1.00 0.00 C ATOM 122 C ALA A 10 3.820 2.095 3.196 1.00 0.00 C ATOM 123 O ALA A 10 2.730 2.553 2.909 1.00 0.00 O ATOM 124 CB ALA A 10 5.179 1.340 5.202 1.00 0.00 C ATOM 0 H ALA A 10 4.867 -0.874 4.173 1.00 0.00 H new ATOM 0 HA ALA A 10 3.035 1.108 4.907 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.098 2.346 5.614 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.223 0.617 6.016 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.085 1.266 4.601 1.00 0.00 H new ATOM 130 N THR A 11 4.934 2.429 2.600 1.00 0.00 N ATOM 131 CA THR A 11 4.991 3.432 1.488 1.00 0.00 C ATOM 132 C THR A 11 6.461 3.516 1.041 1.00 0.00 C ATOM 133 O THR A 11 6.973 4.553 0.664 1.00 0.00 O ATOM 134 CB THR A 11 4.454 4.807 2.034 1.00 0.00 C ATOM 135 OG1 THR A 11 4.560 5.733 0.963 1.00 0.00 O ATOM 136 CG2 THR A 11 5.339 5.387 3.160 1.00 0.00 C ATOM 0 H THR A 11 5.842 2.034 2.846 1.00 0.00 H new ATOM 0 HA THR A 11 4.374 3.155 0.633 1.00 0.00 H new ATOM 0 HB THR A 11 3.445 4.650 2.414 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.234 6.610 1.255 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.922 6.335 3.499 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.372 4.686 3.994 1.00 0.00 H new ATOM 0 HG23 THR A 11 6.349 5.549 2.782 1.00 0.00 H new ATOM 144 N ASN A 12 7.078 2.366 1.104 1.00 0.00 N ATOM 145 CA ASN A 12 8.508 2.210 0.728 1.00 0.00 C ATOM 146 C ASN A 12 8.883 2.598 -0.711 1.00 0.00 C ATOM 147 O ASN A 12 9.973 3.094 -0.922 1.00 0.00 O ATOM 148 CB ASN A 12 8.893 0.745 1.016 1.00 0.00 C ATOM 149 CG ASN A 12 8.665 0.458 2.506 1.00 0.00 C ATOM 150 OD1 ASN A 12 7.624 -0.025 2.904 1.00 0.00 O ATOM 151 ND2 ASN A 12 9.610 0.743 3.360 1.00 0.00 N ATOM 0 H ASN A 12 6.632 1.502 1.411 1.00 0.00 H new ATOM 0 HA ASN A 12 9.072 2.925 1.327 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.293 0.070 0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.936 0.570 0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.471 0.560 4.354 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.487 1.149 3.034 1.00 0.00 H new ATOM 158 N PRO A 13 8.011 2.377 -1.665 1.00 0.00 N ATOM 159 CA PRO A 13 8.102 3.040 -2.990 1.00 0.00 C ATOM 160 C PRO A 13 7.563 4.463 -2.802 1.00 0.00 C ATOM 161 O PRO A 13 8.299 5.423 -2.920 1.00 0.00 O ATOM 162 CB PRO A 13 7.258 2.178 -3.930 1.00 0.00 C ATOM 163 CG PRO A 13 6.379 1.275 -3.034 1.00 0.00 C ATOM 164 CD PRO A 13 6.841 1.461 -1.574 1.00 0.00 C ATOM 0 HA PRO A 13 9.106 3.125 -3.407 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.640 2.801 -4.576 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.894 1.577 -4.580 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.327 1.542 -3.138 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.474 0.231 -3.334 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.049 1.889 -0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.117 0.509 -1.121 1.00 0.00 H new ATOM 172 N ASP A 14 6.287 4.489 -2.504 1.00 0.00 N ATOM 173 CA ASP A 14 5.446 5.697 -2.256 1.00 0.00 C ATOM 174 C ASP A 14 3.990 5.270 -2.524 1.00 0.00 C ATOM 175 O ASP A 14 3.458 5.521 -3.590 1.00 0.00 O ATOM 176 CB ASP A 14 5.830 6.835 -3.214 1.00 0.00 C ATOM 177 CG ASP A 14 4.966 8.076 -2.914 1.00 0.00 C ATOM 178 OD1 ASP A 14 5.233 8.689 -1.893 1.00 0.00 O ATOM 179 OD2 ASP A 14 4.089 8.342 -3.721 1.00 0.00 O ATOM 0 H ASP A 14 5.748 3.627 -2.416 1.00 0.00 H new ATOM 0 HA ASP A 14 5.585 6.062 -1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.886 7.079 -3.101 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.685 6.519 -4.247 1.00 0.00 H new ATOM 184 N CYS A 15 3.384 4.629 -1.553 1.00 0.00 N ATOM 185 CA CYS A 15 1.969 4.170 -1.709 1.00 0.00 C ATOM 186 C CYS A 15 1.048 5.312 -2.171 1.00 0.00 C ATOM 187 O CYS A 15 0.155 5.130 -2.975 1.00 0.00 O ATOM 188 CB CYS A 15 1.421 3.631 -0.374 1.00 0.00 C ATOM 189 SG CYS A 15 -0.247 2.930 -0.465 1.00 0.00 S ATOM 0 H CYS A 15 3.812 4.403 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 15 1.979 3.383 -2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.102 2.866 -0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.420 4.441 0.356 1.00 0.00 H new