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+ -166:sc= -0.0354 (180deg=-0.277) 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 -51:sc= 0.794 USER MOD Single : A 12 ASN : amide:sc= -0.868 K(o=-0.87,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.386 6.200 -2.059 1.00 0.00 N ATOM 2 CA GLY A 1 -4.113 5.463 -2.300 1.00 0.00 C ATOM 3 C GLY A 1 -3.780 4.547 -1.116 1.00 0.00 C ATOM 4 O GLY A 1 -3.176 3.507 -1.294 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.716 6.624 -2.950 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.107 5.541 -1.702 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.225 6.950 -1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.198 4.871 -3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.301 6.173 -2.456 1.00 0.00 H new ATOM 10 N CYS A 2 -4.186 4.970 0.055 1.00 0.00 N ATOM 11 CA CYS A 2 -3.945 4.202 1.310 1.00 0.00 C ATOM 12 C CYS A 2 -4.278 2.704 1.231 1.00 0.00 C ATOM 13 O CYS A 2 -5.268 2.306 0.648 1.00 0.00 O ATOM 14 CB CYS A 2 -4.769 4.857 2.413 1.00 0.00 C ATOM 15 SG CYS A 2 -4.334 6.554 2.863 1.00 0.00 S ATOM 0 H CYS A 2 -4.691 5.845 0.194 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.874 4.237 1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.815 4.845 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.691 4.239 3.307 1.00 0.00 H new ATOM 20 N CYS A 3 -3.411 1.932 1.838 1.00 0.00 N ATOM 21 CA CYS A 3 -3.560 0.447 1.874 1.00 0.00 C ATOM 22 C CYS A 3 -4.558 0.068 2.985 1.00 0.00 C ATOM 23 O CYS A 3 -4.185 -0.260 4.096 1.00 0.00 O ATOM 24 CB CYS A 3 -2.161 -0.146 2.124 1.00 0.00 C ATOM 25 SG CYS A 3 -2.012 -1.942 2.261 1.00 0.00 S ATOM 0 H CYS A 3 -2.584 2.281 2.323 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.953 0.051 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.510 0.182 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.772 0.292 3.043 1.00 0.00 H new ATOM 30 N SER A 4 -5.814 0.133 2.623 1.00 0.00 N ATOM 31 CA SER A 4 -6.934 -0.191 3.547 1.00 0.00 C ATOM 32 C SER A 4 -6.858 -1.619 4.103 1.00 0.00 C ATOM 33 O SER A 4 -7.248 -1.873 5.227 1.00 0.00 O ATOM 34 CB SER A 4 -8.245 0.006 2.780 1.00 0.00 C ATOM 35 OG SER A 4 -8.221 1.373 2.393 1.00 0.00 O ATOM 0 H SER A 4 -6.116 0.408 1.688 1.00 0.00 H new ATOM 0 HA SER A 4 -6.873 0.473 4.410 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.302 -0.652 1.913 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.110 -0.216 3.406 1.00 0.00 H new ATOM 0 HG SER A 4 -9.034 1.585 1.889 1.00 0.00 H new ATOM 41 N TYR A 5 -6.350 -2.505 3.286 1.00 0.00 N ATOM 42 CA TYR A 5 -6.205 -3.940 3.672 1.00 0.00 C ATOM 43 C TYR A 5 -5.169 -4.105 4.807 1.00 0.00 C ATOM 44 O TYR A 5 -4.293 -3.273 4.931 1.00 0.00 O ATOM 45 CB TYR A 5 -5.773 -4.707 2.417 1.00 0.00 C ATOM 46 CG TYR A 5 -6.855 -4.556 1.333 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.912 -5.445 1.274 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.790 -3.530 0.407 1.00 0.00 C ATOM 49 CE1 TYR A 5 -8.884 -5.311 0.306 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.765 -3.399 -0.560 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.818 -4.289 -0.617 1.00 0.00 C ATOM 52 OH TYR A 5 -9.793 -4.156 -1.583 1.00 0.00 O ATOM 0 H TYR A 5 -6.022 -2.288 2.345 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.149 -4.331 4.051 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.820 -4.324 2.052 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.623 -5.760 2.654 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.977 -6.250 1.991 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.971 -2.827 0.442 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.704 -6.013 0.270 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.704 -2.594 -1.278 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.590 -3.382 -2.148 1.00 0.00 H new ATOM 62 N PRO A 6 -5.281 -5.146 5.606 1.00 0.00 N ATOM 63 CA PRO A 6 -4.278 -5.449 6.673 1.00 0.00 C ATOM 64 C PRO A 6 -2.817 -5.576 6.172 1.00 0.00 C ATOM 65 O PRO A 6 -1.968 -4.876 6.689 1.00 0.00 O ATOM 66 CB PRO A 6 -4.769 -6.740 7.350 1.00 0.00 C ATOM 67 CG PRO A 6 -6.097 -7.143 6.684 1.00 0.00 C ATOM 68 CD PRO A 6 -6.401 -6.138 5.563 1.00 0.00 C ATOM 0 HA PRO A 6 -4.223 -4.611 7.368 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.030 -7.534 7.241 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.910 -6.581 8.419 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.027 -8.153 6.280 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.903 -7.148 7.418 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.450 -6.634 4.593 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.363 -5.651 5.722 1.00 0.00 H new ATOM 76 N PRO A 7 -2.533 -6.429 5.205 1.00 0.00 N ATOM 77 CA PRO A 7 -1.136 -6.662 4.731 1.00 0.00 C ATOM 78 C PRO A 7 -0.648 -5.425 3.959 1.00 0.00 C ATOM 79 O PRO A 7 -0.991 -5.218 2.811 1.00 0.00 O ATOM 80 CB PRO A 7 -1.209 -7.912 3.866 1.00 0.00 C ATOM 81 CG PRO A 7 -2.655 -7.965 3.380 1.00 0.00 C ATOM 82 CD PRO A 7 -3.509 -7.270 4.449 1.00 0.00 C ATOM 0 HA PRO A 7 -0.421 -6.811 5.540 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.512 -7.856 3.030 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.950 -8.804 4.437 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.758 -7.464 2.417 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.977 -8.997 3.238 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.294 -6.662 3.999 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.000 -7.994 5.100 1.00 0.00 H new ATOM 90 N CYS A 8 0.144 -4.643 4.646 1.00 0.00 N ATOM 91 CA CYS A 8 0.719 -3.391 4.061 1.00 0.00 C ATOM 92 C CYS A 8 2.190 -3.234 4.421 1.00 0.00 C ATOM 93 O CYS A 8 2.746 -3.998 5.189 1.00 0.00 O ATOM 94 CB CYS A 8 -0.089 -2.201 4.587 1.00 0.00 C ATOM 95 SG CYS A 8 -1.864 -2.247 4.251 1.00 0.00 S ATOM 0 H CYS A 8 0.423 -4.823 5.610 1.00 0.00 H new ATOM 0 HA CYS A 8 0.658 -3.440 2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.056 -2.135 5.665 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.320 -1.288 4.154 1.00 0.00 H new ATOM 100 N PHE A 9 2.759 -2.221 3.823 1.00 0.00 N ATOM 101 CA PHE A 9 4.189 -1.871 4.022 1.00 0.00 C ATOM 102 C PHE A 9 4.448 -1.394 5.472 1.00 0.00 C ATOM 103 O PHE A 9 4.217 -2.122 6.417 1.00 0.00 O ATOM 104 CB PHE A 9 4.523 -0.779 2.951 1.00 0.00 C ATOM 105 CG PHE A 9 3.718 0.551 3.079 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.620 0.719 3.917 1.00 0.00 C ATOM 107 CD2 PHE A 9 4.125 1.633 2.317 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.958 1.928 3.986 1.00 0.00 C ATOM 109 CE2 PHE A 9 3.463 2.843 2.385 1.00 0.00 C ATOM 110 CZ PHE A 9 2.378 2.992 3.221 1.00 0.00 C ATOM 0 H PHE A 9 2.267 -1.600 3.180 1.00 0.00 H new ATOM 0 HA PHE A 9 4.841 -2.734 3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.586 -0.548 3.012 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.344 -1.198 1.961 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.281 -0.109 4.522 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.975 1.529 1.658 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.108 2.039 4.642 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.796 3.674 1.782 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.860 3.938 3.276 1.00 0.00 H new ATOM 120 N ALA A 10 4.920 -0.183 5.601 1.00 0.00 N ATOM 121 CA ALA A 10 5.223 0.429 6.917 1.00 0.00 C ATOM 122 C ALA A 10 3.954 0.963 7.608 1.00 0.00 C ATOM 123 O ALA A 10 4.052 1.683 8.584 1.00 0.00 O ATOM 124 CB ALA A 10 6.229 1.568 6.689 1.00 0.00 C ATOM 0 H ALA A 10 5.114 0.429 4.808 1.00 0.00 H new ATOM 0 HA ALA A 10 5.643 -0.330 7.577 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.470 2.037 7.643 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.138 1.166 6.242 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.793 2.310 6.020 1.00 0.00 H new ATOM 130 N THR A 11 2.812 0.587 7.074 1.00 0.00 N ATOM 131 CA THR A 11 1.469 1.004 7.601 1.00 0.00 C ATOM 132 C THR A 11 1.470 2.470 8.101 1.00 0.00 C ATOM 133 O THR A 11 0.972 2.801 9.161 1.00 0.00 O ATOM 134 CB THR A 11 1.073 -0.019 8.733 1.00 0.00 C ATOM 135 OG1 THR A 11 -0.205 0.401 9.193 1.00 0.00 O ATOM 136 CG2 THR A 11 1.978 0.014 9.985 1.00 0.00 C ATOM 0 H THR A 11 2.756 -0.020 6.256 1.00 0.00 H new ATOM 0 HA THR A 11 0.726 0.981 6.804 1.00 0.00 H new ATOM 0 HB THR A 11 1.137 -1.018 8.303 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.178 1.357 9.405 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.627 -0.723 10.707 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.004 -0.218 9.699 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.942 1.007 10.434 1.00 0.00 H new ATOM 144 N ASN A 12 2.052 3.305 7.276 1.00 0.00 N ATOM 145 CA ASN A 12 2.158 4.766 7.578 1.00 0.00 C ATOM 146 C ASN A 12 0.754 5.396 7.758 1.00 0.00 C ATOM 147 O ASN A 12 -0.095 5.201 6.911 1.00 0.00 O ATOM 148 CB ASN A 12 2.908 5.436 6.413 1.00 0.00 C ATOM 149 CG ASN A 12 3.053 6.939 6.675 1.00 0.00 C ATOM 150 OD1 ASN A 12 2.316 7.746 6.147 1.00 0.00 O ATOM 151 ND2 ASN A 12 3.989 7.356 7.483 1.00 0.00 N ATOM 0 H ASN A 12 2.467 3.028 6.386 1.00 0.00 H new ATOM 0 HA ASN A 12 2.701 4.915 8.512 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.892 4.983 6.295 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.368 5.272 5.480 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.097 8.353 7.667 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.613 6.684 7.931 1.00 0.00 H new ATOM 158 N PRO A 13 0.536 6.125 8.834 1.00 0.00 N ATOM 159 CA PRO A 13 -0.777 6.785 9.109 1.00 0.00 C ATOM 160 C PRO A 13 -1.045 7.909 8.098 1.00 0.00 C ATOM 161 O PRO A 13 -2.176 8.133 7.714 1.00 0.00 O ATOM 162 CB PRO A 13 -0.686 7.306 10.539 1.00 0.00 C ATOM 163 CG PRO A 13 0.805 7.319 10.905 1.00 0.00 C ATOM 164 CD PRO A 13 1.534 6.399 9.912 1.00 0.00 C ATOM 0 HA PRO A 13 -1.613 6.093 9.004 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.113 8.306 10.615 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.247 6.667 11.221 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.204 8.332 10.852 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.952 6.972 11.928 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.426 6.880 9.511 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.858 5.476 10.394 1.00 0.00 H new ATOM 172 N ASP A 14 0.011 8.577 7.702 1.00 0.00 N ATOM 173 CA ASP A 14 -0.104 9.700 6.719 1.00 0.00 C ATOM 174 C ASP A 14 -0.006 9.148 5.281 1.00 0.00 C ATOM 175 O ASP A 14 0.644 9.703 4.415 1.00 0.00 O ATOM 176 CB ASP A 14 1.033 10.704 7.045 1.00 0.00 C ATOM 177 CG ASP A 14 0.963 11.942 6.129 1.00 0.00 C ATOM 178 OD1 ASP A 14 -0.015 12.660 6.256 1.00 0.00 O ATOM 179 OD2 ASP A 14 1.891 12.101 5.353 1.00 0.00 O ATOM 0 H ASP A 14 0.961 8.389 8.023 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.066 10.208 6.790 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.960 11.015 8.087 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.999 10.214 6.926 1.00 0.00 H new ATOM 184 N CYS A 15 -0.676 8.042 5.086 1.00 0.00 N ATOM 185 CA CYS A 15 -0.717 7.343 3.776 1.00 0.00 C ATOM 186 C CYS A 15 -1.313 8.218 2.659 1.00 0.00 C ATOM 187 O CYS A 15 -1.878 9.267 2.895 1.00 0.00 O ATOM 188 CB CYS A 15 -1.547 6.077 3.957 1.00 0.00 C ATOM 189 SG CYS A 15 -3.244 6.300 4.545 1.00 0.00 S ATOM 0 H CYS A 15 -1.218 7.580 5.816 1.00 0.00 H new ATOM 0 HA CYS A 15 0.301 7.108 3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.583 5.554 3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.026 5.425 4.658 1.00 0.00 H new HETATM 194 N NH2 A 16 -1.205 7.814 1.423 1.00 0.00 N TER 197 NH2 A 16