USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -42:sc= 0.914 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 81:sc= 0.446 USER MOD Single : A 12 ASN : amide:sc= -2.03 K(o=-2,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.391 5.905 -1.239 1.00 0.00 N ATOM 2 CA GLY A 1 -6.052 5.736 -0.611 1.00 0.00 C ATOM 3 C GLY A 1 -5.689 4.249 -0.556 1.00 0.00 C ATOM 4 O GLY A 1 -6.236 3.510 0.242 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.633 6.916 -1.274 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.373 5.520 -2.205 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.104 5.398 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.301 6.282 -1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.056 6.156 0.395 1.00 0.00 H new ATOM 10 N CYS A 2 -4.773 3.858 -1.410 1.00 0.00 N ATOM 11 CA CYS A 2 -4.322 2.431 -1.465 1.00 0.00 C ATOM 12 C CYS A 2 -3.662 2.137 -0.106 1.00 0.00 C ATOM 13 O CYS A 2 -3.976 1.158 0.532 1.00 0.00 O ATOM 14 CB CYS A 2 -3.330 2.292 -2.632 1.00 0.00 C ATOM 15 SG CYS A 2 -2.727 0.662 -3.148 1.00 0.00 S ATOM 0 H CYS A 2 -4.313 4.475 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.135 1.725 -1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.795 2.752 -3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.455 2.893 -2.382 1.00 0.00 H new ATOM 20 N CYS A 3 -2.766 3.004 0.300 1.00 0.00 N ATOM 21 CA CYS A 3 -2.048 2.847 1.614 1.00 0.00 C ATOM 22 C CYS A 3 -3.057 2.707 2.773 1.00 0.00 C ATOM 23 O CYS A 3 -2.753 2.122 3.795 1.00 0.00 O ATOM 24 CB CYS A 3 -1.173 4.087 1.816 1.00 0.00 C ATOM 25 SG CYS A 3 -0.263 4.332 3.365 1.00 0.00 S ATOM 0 H CYS A 3 -2.494 3.831 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.436 1.945 1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.441 4.099 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.814 4.958 1.679 1.00 0.00 H new ATOM 30 N SER A 4 -4.229 3.255 2.558 1.00 0.00 N ATOM 31 CA SER A 4 -5.327 3.214 3.574 1.00 0.00 C ATOM 32 C SER A 4 -6.273 2.038 3.242 1.00 0.00 C ATOM 33 O SER A 4 -7.449 2.062 3.552 1.00 0.00 O ATOM 34 CB SER A 4 -6.058 4.575 3.518 1.00 0.00 C ATOM 35 OG SER A 4 -7.047 4.511 4.535 1.00 0.00 O ATOM 0 H SER A 4 -4.476 3.742 1.696 1.00 0.00 H new ATOM 0 HA SER A 4 -4.946 3.055 4.583 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.367 5.400 3.692 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.510 4.739 2.540 1.00 0.00 H new ATOM 0 HG SER A 4 -7.470 3.627 4.525 1.00 0.00 H new ATOM 41 N TYR A 5 -5.710 1.036 2.612 1.00 0.00 N ATOM 42 CA TYR A 5 -6.482 -0.184 2.215 1.00 0.00 C ATOM 43 C TYR A 5 -5.602 -1.393 2.609 1.00 0.00 C ATOM 44 O TYR A 5 -4.514 -1.526 2.083 1.00 0.00 O ATOM 45 CB TYR A 5 -6.724 -0.145 0.684 1.00 0.00 C ATOM 46 CG TYR A 5 -7.665 -1.277 0.235 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.914 -1.426 0.810 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.282 -2.159 -0.758 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.760 -2.436 0.403 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.130 -3.168 -1.164 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.374 -3.313 -0.587 1.00 0.00 C ATOM 52 OH TYR A 5 -10.221 -4.323 -0.995 1.00 0.00 O ATOM 0 H TYR A 5 -4.724 1.012 2.350 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.454 -0.245 2.704 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.153 0.818 0.406 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.772 -0.233 0.161 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.230 -0.744 1.586 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.311 -2.057 -1.220 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.731 -2.540 0.863 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.817 -3.850 -1.940 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.789 -4.847 -1.702 1.00 0.00 H new ATOM 62 N PRO A 6 -6.070 -2.238 3.506 1.00 0.00 N ATOM 63 CA PRO A 6 -5.208 -3.251 4.189 1.00 0.00 C ATOM 64 C PRO A 6 -4.307 -4.107 3.269 1.00 0.00 C ATOM 65 O PRO A 6 -3.128 -4.199 3.554 1.00 0.00 O ATOM 66 CB PRO A 6 -6.165 -4.130 5.010 1.00 0.00 C ATOM 67 CG PRO A 6 -7.580 -3.549 4.855 1.00 0.00 C ATOM 68 CD PRO A 6 -7.495 -2.309 3.954 1.00 0.00 C ATOM 0 HA PRO A 6 -4.479 -2.721 4.801 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.134 -5.161 4.658 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.869 -4.142 6.059 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.249 -4.290 4.419 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.990 -3.283 5.829 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.170 -2.395 3.103 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.781 -1.408 4.498 1.00 0.00 H new ATOM 76 N PRO A 7 -4.826 -4.706 2.215 1.00 0.00 N ATOM 77 CA PRO A 7 -4.004 -5.582 1.324 1.00 0.00 C ATOM 78 C PRO A 7 -2.932 -4.751 0.606 1.00 0.00 C ATOM 79 O PRO A 7 -1.844 -5.234 0.358 1.00 0.00 O ATOM 80 CB PRO A 7 -4.986 -6.227 0.368 1.00 0.00 C ATOM 81 CG PRO A 7 -6.263 -5.400 0.428 1.00 0.00 C ATOM 82 CD PRO A 7 -6.246 -4.618 1.753 1.00 0.00 C ATOM 0 HA PRO A 7 -3.458 -6.349 1.874 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.584 -6.246 -0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.181 -7.261 0.653 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.317 -4.717 -0.420 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.140 -6.045 0.375 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.554 -3.582 1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.929 -5.055 2.481 1.00 0.00 H new ATOM 90 N CYS A 8 -3.269 -3.523 0.292 1.00 0.00 N ATOM 91 CA CYS A 8 -2.284 -2.637 -0.405 1.00 0.00 C ATOM 92 C CYS A 8 -1.146 -2.328 0.567 1.00 0.00 C ATOM 93 O CYS A 8 0.015 -2.336 0.205 1.00 0.00 O ATOM 94 CB CYS A 8 -2.906 -1.310 -0.802 1.00 0.00 C ATOM 95 SG CYS A 8 -1.758 -0.135 -1.567 1.00 0.00 S ATOM 0 H CYS A 8 -4.176 -3.099 0.486 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.940 -3.153 -1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.725 -1.501 -1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.340 -0.848 0.085 1.00 0.00 H new ATOM 100 N PHE A 9 -1.542 -2.063 1.788 1.00 0.00 N ATOM 101 CA PHE A 9 -0.553 -1.739 2.851 1.00 0.00 C ATOM 102 C PHE A 9 0.244 -3.012 3.180 1.00 0.00 C ATOM 103 O PHE A 9 1.383 -2.936 3.595 1.00 0.00 O ATOM 104 CB PHE A 9 -1.300 -1.236 4.099 1.00 0.00 C ATOM 105 CG PHE A 9 -0.239 -0.664 5.048 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.152 0.651 4.892 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.349 -1.428 6.041 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.112 1.194 5.710 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.314 -0.881 6.861 1.00 0.00 C ATOM 110 CZ PHE A 9 1.696 0.434 6.693 1.00 0.00 C ATOM 0 H PHE A 9 -2.516 -2.058 2.091 1.00 0.00 H new ATOM 0 HA PHE A 9 0.131 -0.960 2.515 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.031 -0.473 3.831 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.848 -2.049 4.576 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.301 1.257 4.121 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.051 -2.457 6.175 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.409 2.224 5.579 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.770 -1.482 7.634 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.452 0.864 7.333 1.00 0.00 H new ATOM 120 N ALA A 10 -0.380 -4.148 2.985 1.00 0.00 N ATOM 121 CA ALA A 10 0.307 -5.447 3.269 1.00 0.00 C ATOM 122 C ALA A 10 1.428 -5.617 2.231 1.00 0.00 C ATOM 123 O ALA A 10 2.412 -6.288 2.473 1.00 0.00 O ATOM 124 CB ALA A 10 -0.709 -6.591 3.151 1.00 0.00 C ATOM 0 H ALA A 10 -1.337 -4.232 2.641 1.00 0.00 H new ATOM 0 HA ALA A 10 0.726 -5.460 4.275 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.214 -7.540 3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.514 -6.438 3.870 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.122 -6.608 2.142 1.00 0.00 H new ATOM 130 N THR A 11 1.219 -4.983 1.102 1.00 0.00 N ATOM 131 CA THR A 11 2.199 -5.026 -0.023 1.00 0.00 C ATOM 132 C THR A 11 3.188 -3.860 0.165 1.00 0.00 C ATOM 133 O THR A 11 4.279 -3.883 -0.372 1.00 0.00 O ATOM 134 CB THR A 11 1.426 -4.882 -1.352 1.00 0.00 C ATOM 135 OG1 THR A 11 0.519 -5.976 -1.355 1.00 0.00 O ATOM 136 CG2 THR A 11 2.327 -5.144 -2.573 1.00 0.00 C ATOM 0 H THR A 11 0.387 -4.424 0.912 1.00 0.00 H new ATOM 0 HA THR A 11 2.750 -5.966 -0.039 1.00 0.00 H new ATOM 0 HB THR A 11 0.994 -3.883 -1.415 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.259 -5.757 -0.801 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.743 -5.032 -3.487 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.150 -4.429 -2.578 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.727 -6.157 -2.520 1.00 0.00 H new ATOM 144 N ASN A 12 2.770 -2.877 0.929 1.00 0.00 N ATOM 145 CA ASN A 12 3.615 -1.678 1.209 1.00 0.00 C ATOM 146 C ASN A 12 3.487 -1.335 2.712 1.00 0.00 C ATOM 147 O ASN A 12 2.881 -0.344 3.077 1.00 0.00 O ATOM 148 CB ASN A 12 3.112 -0.523 0.316 1.00 0.00 C ATOM 149 CG ASN A 12 3.922 0.776 0.524 1.00 0.00 C ATOM 150 OD1 ASN A 12 3.634 1.787 -0.084 1.00 0.00 O ATOM 151 ND2 ASN A 12 4.930 0.813 1.357 1.00 0.00 N ATOM 0 H ASN A 12 1.855 -2.859 1.380 1.00 0.00 H new ATOM 0 HA ASN A 12 4.667 -1.858 0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.173 -0.823 -0.730 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.061 -0.331 0.532 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.455 1.678 1.484 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.191 -0.023 1.879 1.00 0.00 H new ATOM 158 N PRO A 13 4.062 -2.169 3.553 1.00 0.00 N ATOM 159 CA PRO A 13 4.041 -1.952 5.028 1.00 0.00 C ATOM 160 C PRO A 13 4.887 -0.725 5.398 1.00 0.00 C ATOM 161 O PRO A 13 4.774 -0.188 6.483 1.00 0.00 O ATOM 162 CB PRO A 13 4.579 -3.242 5.647 1.00 0.00 C ATOM 163 CG PRO A 13 5.155 -4.093 4.501 1.00 0.00 C ATOM 164 CD PRO A 13 4.798 -3.412 3.170 1.00 0.00 C ATOM 0 HA PRO A 13 3.039 -1.744 5.403 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.349 -3.022 6.387 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.785 -3.781 6.164 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.236 -4.185 4.603 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.744 -5.102 4.534 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.694 -3.178 2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.180 -4.060 2.549 1.00 0.00 H new ATOM 172 N ASP A 14 5.710 -0.327 4.461 1.00 0.00 N ATOM 173 CA ASP A 14 6.609 0.846 4.647 1.00 0.00 C ATOM 174 C ASP A 14 5.854 2.180 4.484 1.00 0.00 C ATOM 175 O ASP A 14 6.463 3.229 4.587 1.00 0.00 O ATOM 176 CB ASP A 14 7.750 0.708 3.609 1.00 0.00 C ATOM 177 CG ASP A 14 8.761 1.863 3.740 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.495 1.838 4.715 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.740 2.708 2.858 1.00 0.00 O ATOM 0 H ASP A 14 5.796 -0.781 3.552 1.00 0.00 H new ATOM 0 HA ASP A 14 7.010 0.859 5.660 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.261 -0.244 3.750 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.331 0.699 2.603 1.00 0.00 H new ATOM 184 N CYS A 15 4.563 2.128 4.245 1.00 0.00 N ATOM 185 CA CYS A 15 3.805 3.411 4.080 1.00 0.00 C ATOM 186 C CYS A 15 3.284 3.905 5.439 1.00 0.00 C ATOM 187 O CYS A 15 2.682 4.954 5.552 1.00 0.00 O ATOM 188 CB CYS A 15 2.613 3.199 3.110 1.00 0.00 C ATOM 189 SG CYS A 15 1.643 4.699 2.804 1.00 0.00 S ATOM 0 H CYS A 15 4.012 1.274 4.159 1.00 0.00 H new ATOM 0 HA CYS A 15 4.478 4.162 3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.992 2.823 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.957 2.430 3.518 1.00 0.00 H new HETATM 194 N NH2 A 16 3.499 3.177 6.502 1.00 0.00 N TER 197 NH2 A 16