USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 1 GLY N :NH3+ -174:sc= 0 (180deg=-0.032) 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= 0.00698 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.337 4.039 6.144 1.00 0.00 N ATOM 2 CA GLY A 1 -3.933 4.535 6.214 1.00 0.00 C ATOM 3 C GLY A 1 -3.424 4.880 4.810 1.00 0.00 C ATOM 4 O GLY A 1 -2.867 5.940 4.596 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.706 3.905 7.107 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.926 4.733 5.641 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.360 3.132 5.635 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.882 5.416 6.854 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.293 3.776 6.665 1.00 0.00 H new ATOM 10 N CYS A 2 -3.639 3.963 3.899 1.00 0.00 N ATOM 11 CA CYS A 2 -3.210 4.133 2.485 1.00 0.00 C ATOM 12 C CYS A 2 -3.801 3.010 1.623 1.00 0.00 C ATOM 13 O CYS A 2 -4.459 3.257 0.631 1.00 0.00 O ATOM 14 CB CYS A 2 -1.672 4.076 2.379 1.00 0.00 C ATOM 15 SG CYS A 2 -0.976 4.247 0.717 1.00 0.00 S ATOM 0 H CYS A 2 -4.109 3.078 4.088 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.565 5.102 2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.256 4.864 3.007 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.335 3.126 2.795 1.00 0.00 H new ATOM 20 N CYS A 3 -3.533 1.806 2.055 1.00 0.00 N ATOM 21 CA CYS A 3 -4.012 0.573 1.358 1.00 0.00 C ATOM 22 C CYS A 3 -5.309 0.057 1.998 1.00 0.00 C ATOM 23 O CYS A 3 -5.590 0.341 3.148 1.00 0.00 O ATOM 24 CB CYS A 3 -2.859 -0.423 1.454 1.00 0.00 C ATOM 25 SG CYS A 3 -2.959 -2.087 0.753 1.00 0.00 S ATOM 0 H CYS A 3 -2.982 1.620 2.893 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.267 0.754 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.992 0.057 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.637 -0.543 2.514 1.00 0.00 H new ATOM 30 N SER A 4 -6.058 -0.689 1.226 1.00 0.00 N ATOM 31 CA SER A 4 -7.348 -1.265 1.686 1.00 0.00 C ATOM 32 C SER A 4 -7.182 -2.206 2.880 1.00 0.00 C ATOM 33 O SER A 4 -7.885 -2.097 3.867 1.00 0.00 O ATOM 34 CB SER A 4 -7.980 -2.018 0.507 1.00 0.00 C ATOM 35 OG SER A 4 -8.149 -1.026 -0.496 1.00 0.00 O ATOM 0 H SER A 4 -5.815 -0.927 0.264 1.00 0.00 H new ATOM 0 HA SER A 4 -7.989 -0.450 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.336 -2.827 0.161 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.933 -2.466 0.787 1.00 0.00 H new ATOM 0 HG SER A 4 -8.551 -1.431 -1.293 1.00 0.00 H new ATOM 41 N TYR A 5 -6.244 -3.104 2.737 1.00 0.00 N ATOM 42 CA TYR A 5 -5.950 -4.103 3.803 1.00 0.00 C ATOM 43 C TYR A 5 -4.944 -3.565 4.843 1.00 0.00 C ATOM 44 O TYR A 5 -4.191 -2.661 4.543 1.00 0.00 O ATOM 45 CB TYR A 5 -5.410 -5.350 3.103 1.00 0.00 C ATOM 46 CG TYR A 5 -6.504 -5.917 2.185 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.445 -6.796 2.689 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.569 -5.556 0.854 1.00 0.00 C ATOM 49 CE1 TYR A 5 -8.433 -7.305 1.873 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.558 -6.065 0.038 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.495 -6.944 0.543 1.00 0.00 C ATOM 52 OH TYR A 5 -9.485 -7.454 -0.271 1.00 0.00 O ATOM 0 H TYR A 5 -5.657 -3.188 1.907 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.857 -4.331 4.364 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.522 -5.102 2.522 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.111 -6.096 3.839 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.406 -7.086 3.729 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.840 -4.870 0.449 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.163 -7.991 2.278 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.599 -5.774 -1.001 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.381 -7.095 -1.177 1.00 0.00 H new ATOM 62 N PRO A 6 -4.955 -4.116 6.040 1.00 0.00 N ATOM 63 CA PRO A 6 -3.871 -3.869 7.036 1.00 0.00 C ATOM 64 C PRO A 6 -2.465 -4.364 6.587 1.00 0.00 C ATOM 65 O PRO A 6 -1.573 -3.540 6.522 1.00 0.00 O ATOM 66 CB PRO A 6 -4.352 -4.544 8.337 1.00 0.00 C ATOM 67 CG PRO A 6 -5.712 -5.213 8.046 1.00 0.00 C ATOM 68 CD PRO A 6 -6.030 -5.020 6.554 1.00 0.00 C ATOM 0 HA PRO A 6 -3.714 -2.798 7.167 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.626 -5.284 8.674 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.451 -3.808 9.135 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.675 -6.274 8.293 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.494 -4.769 8.662 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.030 -5.973 6.025 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.017 -4.578 6.415 1.00 0.00 H new ATOM 76 N PRO A 7 -2.267 -5.637 6.293 1.00 0.00 N ATOM 77 CA PRO A 7 -0.925 -6.185 5.920 1.00 0.00 C ATOM 78 C PRO A 7 -0.583 -5.870 4.448 1.00 0.00 C ATOM 79 O PRO A 7 -0.615 -6.733 3.591 1.00 0.00 O ATOM 80 CB PRO A 7 -1.025 -7.680 6.201 1.00 0.00 C ATOM 81 CG PRO A 7 -2.510 -8.017 6.030 1.00 0.00 C ATOM 82 CD PRO A 7 -3.300 -6.719 6.279 1.00 0.00 C ATOM 0 HA PRO A 7 -0.113 -5.735 6.490 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.408 -8.254 5.510 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.680 -7.916 7.208 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.705 -8.401 5.029 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.812 -8.793 6.733 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.039 -6.550 5.496 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.841 -6.761 7.224 1.00 0.00 H new ATOM 90 N CYS A 8 -0.268 -4.624 4.215 1.00 0.00 N ATOM 91 CA CYS A 8 0.095 -4.124 2.861 1.00 0.00 C ATOM 92 C CYS A 8 1.563 -3.679 2.816 1.00 0.00 C ATOM 93 O CYS A 8 2.268 -3.757 3.804 1.00 0.00 O ATOM 94 CB CYS A 8 -0.788 -2.977 2.556 1.00 0.00 C ATOM 95 SG CYS A 8 -2.577 -3.188 2.400 1.00 0.00 S ATOM 0 H CYS A 8 -0.248 -3.906 4.939 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.031 -4.919 2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.622 -2.232 3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.436 -2.544 1.620 1.00 0.00 H new ATOM 100 N PHE A 9 1.973 -3.224 1.658 1.00 0.00 N ATOM 101 CA PHE A 9 3.372 -2.747 1.459 1.00 0.00 C ATOM 102 C PHE A 9 3.539 -1.487 2.322 1.00 0.00 C ATOM 103 O PHE A 9 4.592 -1.217 2.865 1.00 0.00 O ATOM 104 CB PHE A 9 3.584 -2.385 -0.017 1.00 0.00 C ATOM 105 CG PHE A 9 2.824 -1.087 -0.399 1.00 0.00 C ATOM 106 CD1 PHE A 9 1.444 -1.028 -0.506 1.00 0.00 C ATOM 107 CD2 PHE A 9 3.557 0.064 -0.621 1.00 0.00 C ATOM 108 CE1 PHE A 9 0.819 0.164 -0.827 1.00 0.00 C ATOM 109 CE2 PHE A 9 2.935 1.251 -0.941 1.00 0.00 C ATOM 110 CZ PHE A 9 1.565 1.306 -1.045 1.00 0.00 C ATOM 0 H PHE A 9 1.384 -3.163 0.828 1.00 0.00 H new ATOM 0 HA PHE A 9 4.093 -3.515 1.737 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.649 -2.255 -0.212 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.243 -3.207 -0.647 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.853 -1.916 -0.338 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.634 0.032 -0.542 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.257 0.202 -0.908 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.525 2.140 -1.110 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.076 2.236 -1.295 1.00 0.00 H new ATOM 120 N ALA A 10 2.440 -0.773 2.386 1.00 0.00 N ATOM 121 CA ALA A 10 2.336 0.482 3.146 1.00 0.00 C ATOM 122 C ALA A 10 2.275 0.272 4.653 1.00 0.00 C ATOM 123 O ALA A 10 1.247 0.436 5.282 1.00 0.00 O ATOM 124 CB ALA A 10 1.079 1.233 2.651 1.00 0.00 C ATOM 0 H ALA A 10 1.576 -1.037 1.912 1.00 0.00 H new ATOM 0 HA ALA A 10 3.240 1.065 2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.976 2.170 3.198 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.177 1.444 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.197 0.616 2.819 1.00 0.00 H new ATOM 130 N THR A 11 3.412 -0.094 5.182 1.00 0.00 N ATOM 131 CA THR A 11 3.514 -0.329 6.658 1.00 0.00 C ATOM 132 C THR A 11 3.810 0.995 7.388 1.00 0.00 C ATOM 133 O THR A 11 4.316 1.001 8.494 1.00 0.00 O ATOM 134 CB THR A 11 4.641 -1.363 6.919 1.00 0.00 C ATOM 135 OG1 THR A 11 5.814 -0.787 6.359 1.00 0.00 O ATOM 136 CG2 THR A 11 4.419 -2.658 6.120 1.00 0.00 C ATOM 0 H THR A 11 4.275 -0.241 4.659 1.00 0.00 H new ATOM 0 HA THR A 11 2.570 -0.718 7.039 1.00 0.00 H new ATOM 0 HB THR A 11 4.686 -1.589 7.984 1.00 0.00 H new ATOM 0 HG1 THR A 11 6.572 -1.394 6.492 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.228 -3.358 6.329 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.468 -3.106 6.410 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.403 -2.430 5.054 1.00 0.00 H new ATOM 144 N ASN A 12 3.452 2.042 6.680 1.00 0.00 N ATOM 145 CA ASN A 12 3.558 3.500 7.002 1.00 0.00 C ATOM 146 C ASN A 12 4.483 4.293 6.042 1.00 0.00 C ATOM 147 O ASN A 12 4.094 5.362 5.614 1.00 0.00 O ATOM 148 CB ASN A 12 4.060 3.685 8.436 1.00 0.00 C ATOM 149 CG ASN A 12 4.150 5.174 8.794 1.00 0.00 C ATOM 150 OD1 ASN A 12 5.211 5.766 8.783 1.00 0.00 O ATOM 151 ND2 ASN A 12 3.058 5.812 9.113 1.00 0.00 N ATOM 0 H ASN A 12 3.031 1.910 5.760 1.00 0.00 H new ATOM 0 HA ASN A 12 2.552 3.903 6.881 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.388 3.180 9.129 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.040 3.220 8.546 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.097 6.803 9.352 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.165 5.320 9.124 1.00 0.00 H new ATOM 158 N PRO A 13 5.654 3.791 5.717 1.00 0.00 N ATOM 159 CA PRO A 13 6.675 4.549 4.941 1.00 0.00 C ATOM 160 C PRO A 13 6.353 4.575 3.439 1.00 0.00 C ATOM 161 O PRO A 13 6.392 5.614 2.808 1.00 0.00 O ATOM 162 CB PRO A 13 7.999 3.852 5.233 1.00 0.00 C ATOM 163 CG PRO A 13 7.640 2.438 5.730 1.00 0.00 C ATOM 164 CD PRO A 13 6.138 2.425 6.058 1.00 0.00 C ATOM 0 HA PRO A 13 6.704 5.598 5.234 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.619 3.804 4.338 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.568 4.397 5.987 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.871 1.694 4.967 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.226 2.182 6.613 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.614 1.665 5.478 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.966 2.197 7.110 1.00 0.00 H new ATOM 172 N ASP A 14 6.043 3.413 2.928 1.00 0.00 N ATOM 173 CA ASP A 14 5.709 3.248 1.486 1.00 0.00 C ATOM 174 C ASP A 14 4.239 3.543 1.153 1.00 0.00 C ATOM 175 O ASP A 14 3.352 2.854 1.607 1.00 0.00 O ATOM 176 CB ASP A 14 6.059 1.814 1.104 1.00 0.00 C ATOM 177 CG ASP A 14 7.551 1.551 1.371 1.00 0.00 C ATOM 178 OD1 ASP A 14 8.323 1.793 0.457 1.00 0.00 O ATOM 179 OD2 ASP A 14 7.834 1.126 2.479 1.00 0.00 O ATOM 0 H ASP A 14 6.007 2.548 3.468 1.00 0.00 H new ATOM 0 HA ASP A 14 6.284 3.976 0.914 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.449 1.116 1.678 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.833 1.643 0.051 1.00 0.00 H new ATOM 184 N CYS A 15 4.033 4.567 0.363 1.00 0.00 N ATOM 185 CA CYS A 15 2.674 4.997 -0.071 1.00 0.00 C ATOM 186 C CYS A 15 2.787 6.228 -0.977 1.00 0.00 C ATOM 187 O CYS A 15 2.104 6.354 -1.974 1.00 0.00 O ATOM 188 CB CYS A 15 1.807 5.361 1.142 1.00 0.00 C ATOM 189 SG CYS A 15 0.128 5.938 0.783 1.00 0.00 S ATOM 0 H CYS A 15 4.786 5.144 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 15 2.211 4.170 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.737 4.486 1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.321 6.136 1.710 1.00 0.00 H new HETATM 194 N NH2 A 16 3.641 7.164 -0.664 1.00 0.00 N TER 197 NH2 A 16