HEADER 09-MAY-23 XXXX EXPDTA THEORETICAL MODEL REMARK 220 REMARK 220 EXPERIMENTAL DETAILS REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING REMARK 220 DATE OF DATA COLLECTION : 09-MAY-23 REMARK 220 REMARK 220 REMARK: MODEL GENERATED BY ROSETTA REMARK 220 VERSION 2021.16+release.8ee4f02 HETNAM BB4 A 12 paraBBMB LINK N NVL A 1 C NVL A 11 1.33 LINK SG CYS A 2 CM1 BB4 A 12 1.79 LINK SG CYS A 10 CM2 BB4 A 12 1.79 HETATM 1 N NVL A 1 3.544 -0.734 22.268 1.00 0.00 N HETATM 2 CA NVL A 1 4.846 -1.356 22.316 1.00 0.00 C HETATM 3 C NVL A 1 5.798 -0.394 23.025 1.00 0.00 C HETATM 4 O NVL A 1 7.016 -0.486 22.872 1.00 0.00 O HETATM 5 CB NVL A 1 5.403 -1.677 20.917 1.00 0.00 C HETATM 6 CG NVL A 1 4.452 -2.507 20.053 1.00 0.00 C HETATM 7 CD NVL A 1 4.126 -3.858 20.691 1.00 0.00 C HETATM 8 H NVL A 1 2.753 -1.217 22.668 1.00 0.00 H HETATM 9 HA NVL A 1 4.747 -2.273 22.881 1.00 0.00 H HETATM 10 1HB NVL A 1 6.344 -2.211 21.033 1.00 0.00 H HETATM 11 2HB NVL A 1 5.637 -0.740 20.418 1.00 0.00 H HETATM 12 1HG NVL A 1 4.896 -2.666 19.078 1.00 0.00 H HETATM 13 2HG NVL A 1 3.535 -1.950 19.885 1.00 0.00 H HETATM 14 1HD NVL A 1 3.646 -3.734 21.658 1.00 0.00 H HETATM 15 2HD NVL A 1 5.025 -4.450 20.842 1.00 0.00 H HETATM 16 3HD NVL A 1 3.454 -4.432 20.062 1.00 0.00 H ATOM 17 N CYS A 2 5.228 0.524 23.797 1.00 0.00 N ATOM 18 CA CYS A 2 6.009 1.511 24.533 1.00 0.00 C ATOM 19 C CYS A 2 7.245 1.931 23.748 1.00 0.00 C ATOM 20 O CYS A 2 8.341 2.027 24.301 1.00 0.00 O ATOM 21 CB CYS A 2 6.439 0.954 25.890 1.00 0.00 C ATOM 22 SG CYS A 2 5.243 1.237 27.217 1.00 0.00 S ATOM 23 H CYS A 2 4.221 0.536 23.875 1.00 0.00 H ATOM 24 HA CYS A 2 5.387 2.390 24.699 1.00 0.00 H ATOM 25 1HB CYS A 2 6.602 -0.121 25.807 1.00 0.00 H ATOM 26 2HB CYS A 2 7.385 1.407 26.186 1.00 0.00 H ATOM 27 N GLY A 3 7.062 2.182 22.456 1.00 0.00 N ATOM 28 CA GLY A 3 8.016 2.972 21.686 1.00 0.00 C ATOM 29 C GLY A 3 9.021 2.078 20.971 1.00 0.00 C ATOM 30 O GLY A 3 9.838 2.553 20.183 1.00 0.00 O ATOM 31 H GLY A 3 6.241 1.817 21.995 1.00 0.00 H ATOM 32 1HA GLY A 3 7.481 3.579 20.957 1.00 0.00 H ATOM 33 2HA GLY A 3 8.541 3.657 22.351 1.00 0.00 H ATOM 34 N SER A 4 8.956 0.781 21.252 1.00 0.00 N ATOM 35 CA SER A 4 9.877 -0.179 20.656 1.00 0.00 C ATOM 36 C SER A 4 9.682 -0.267 19.148 1.00 0.00 C ATOM 37 O SER A 4 10.648 -0.375 18.392 1.00 0.00 O ATOM 38 CB SER A 4 9.682 -1.547 21.280 1.00 0.00 C ATOM 39 OG SER A 4 10.049 -1.539 22.632 1.00 0.00 O ATOM 40 H SER A 4 8.249 0.451 21.894 1.00 0.00 H ATOM 41 HA SER A 4 10.897 0.154 20.850 1.00 0.00 H ATOM 42 1HB SER A 4 8.638 -1.844 21.186 1.00 0.00 H ATOM 43 2HB SER A 4 10.280 -2.281 20.742 1.00 0.00 H ATOM 44 HG SER A 4 9.307 -1.156 23.106 1.00 0.00 H ATOM 45 N PHE A 5 8.426 -0.220 18.715 1.00 0.00 N ATOM 46 CA PHE A 5 8.101 -0.309 17.296 1.00 0.00 C ATOM 47 C PHE A 5 7.288 0.895 16.841 1.00 0.00 C ATOM 48 O PHE A 5 6.142 1.075 17.254 1.00 0.00 O ATOM 49 CB PHE A 5 7.324 -1.595 17.006 1.00 0.00 C ATOM 50 CG PHE A 5 8.099 -2.849 17.292 1.00 0.00 C ATOM 51 CD1 PHE A 5 8.117 -3.395 18.568 1.00 0.00 C ATOM 52 CD2 PHE A 5 8.812 -3.486 16.288 1.00 0.00 C ATOM 53 CE1 PHE A 5 8.830 -4.549 18.832 1.00 0.00 C ATOM 54 CE2 PHE A 5 9.525 -4.640 16.549 1.00 0.00 C ATOM 55 CZ PHE A 5 9.534 -5.172 17.823 1.00 0.00 C ATOM 56 H PHE A 5 7.678 -0.120 19.386 1.00 0.00 H ATOM 57 HA PHE A 5 9.032 -0.329 16.728 1.00 0.00 H ATOM 58 1HB PHE A 5 6.414 -1.613 17.605 1.00 0.00 H ATOM 59 2HB PHE A 5 7.026 -1.611 15.959 1.00 0.00 H ATOM 60 HD1 PHE A 5 7.560 -2.903 19.365 1.00 0.00 H ATOM 61 HD2 PHE A 5 8.805 -3.066 15.282 1.00 0.00 H ATOM 62 HE1 PHE A 5 8.836 -4.966 19.839 1.00 0.00 H ATOM 63 HE2 PHE A 5 10.080 -5.131 15.751 1.00 0.00 H ATOM 64 HZ PHE A 5 10.096 -6.081 18.031 1.00 0.00 H ATOM 65 N ASP A 6 7.887 1.719 15.988 1.00 0.00 N ATOM 66 CA ASP A 6 7.270 2.973 15.573 1.00 0.00 C ATOM 67 C ASP A 6 6.294 2.754 14.424 1.00 0.00 C ATOM 68 O ASP A 6 6.160 3.601 13.541 1.00 0.00 O ATOM 69 CB ASP A 6 8.341 3.985 15.155 1.00 0.00 C ATOM 70 CG ASP A 6 7.812 5.411 15.081 1.00 0.00 C ATOM 71 OD1 ASP A 6 6.879 5.715 15.787 1.00 0.00 O ATOM 72 OD2 ASP A 6 8.346 6.182 14.321 1.00 0.00 O ATOM 73 H ASP A 6 8.793 1.470 15.617 1.00 0.00 H ATOM 74 HA ASP A 6 6.716 3.383 16.418 1.00 0.00 H ATOM 75 1HB ASP A 6 9.167 3.955 15.865 1.00 0.00 H ATOM 76 2HB ASP A 6 8.739 3.710 14.178 1.00 0.00 H ATOM 77 N PHE A 7 5.614 1.613 14.442 1.00 0.00 N ATOM 78 CA PHE A 7 4.524 1.356 13.509 1.00 0.00 C ATOM 79 C PHE A 7 3.169 1.562 14.175 1.00 0.00 C ATOM 80 O PHE A 7 2.130 1.510 13.518 1.00 0.00 O ATOM 81 CB PHE A 7 4.616 -0.069 12.959 1.00 0.00 C ATOM 82 CG PHE A 7 5.888 -0.349 12.211 1.00 0.00 C ATOM 83 CD1 PHE A 7 6.893 -1.113 12.785 1.00 0.00 C ATOM 84 CD2 PHE A 7 6.084 0.152 10.933 1.00 0.00 C ATOM 85 CE1 PHE A 7 8.064 -1.371 12.098 1.00 0.00 C ATOM 86 CE2 PHE A 7 7.252 -0.106 10.243 1.00 0.00 C ATOM 87 CZ PHE A 7 8.244 -0.868 10.828 1.00 0.00 C ATOM 88 H PHE A 7 5.859 0.905 15.119 1.00 0.00 H ATOM 89 HA PHE A 7 4.607 2.057 12.678 1.00 0.00 H ATOM 90 1HB PHE A 7 4.540 -0.781 13.779 1.00 0.00 H ATOM 91 2HB PHE A 7 3.779 -0.254 12.287 1.00 0.00 H ATOM 92 HD1 PHE A 7 6.750 -1.512 13.790 1.00 0.00 H ATOM 93 HD2 PHE A 7 5.300 0.754 10.472 1.00 0.00 H ATOM 94 HE1 PHE A 7 8.846 -1.973 12.562 1.00 0.00 H ATOM 95 HE2 PHE A 7 7.393 0.293 9.239 1.00 0.00 H ATOM 96 HZ PHE A 7 9.167 -1.070 10.286 1.00 0.00 H ATOM 97 N SER A 8 3.188 1.797 15.482 1.00 0.00 N ATOM 98 CA SER A 8 1.968 2.085 16.226 1.00 0.00 C ATOM 99 C SER A 8 2.248 3.000 17.411 1.00 0.00 C ATOM 100 O SER A 8 3.060 2.678 18.279 1.00 0.00 O ATOM 101 CB SER A 8 1.336 0.795 16.711 1.00 0.00 C ATOM 102 OG SER A 8 0.179 1.052 17.459 1.00 0.00 O ATOM 103 H SER A 8 4.070 1.776 15.973 1.00 0.00 H ATOM 104 HA SER A 8 1.267 2.591 15.560 1.00 0.00 H ATOM 105 1HB SER A 8 1.087 0.167 15.856 1.00 0.00 H ATOM 106 2HB SER A 8 2.052 0.246 17.322 1.00 0.00 H ATOM 107 HG SER A 8 0.267 1.953 17.781 1.00 0.00 H ATOM 108 N LYS A 9 1.571 4.143 17.442 1.00 0.00 N ATOM 109 CA LYS A 9 1.822 5.155 18.461 1.00 0.00 C ATOM 110 C LYS A 9 1.209 4.755 19.797 1.00 0.00 C ATOM 111 O LYS A 9 0.165 4.106 19.842 1.00 0.00 O ATOM 112 CB LYS A 9 1.273 6.512 18.016 1.00 0.00 C ATOM 113 CG LYS A 9 1.872 7.038 16.718 1.00 0.00 C ATOM 114 CD LYS A 9 3.368 7.278 16.857 1.00 0.00 C ATOM 115 CE LYS A 9 3.950 7.894 15.594 1.00 0.00 C ATOM 116 NZ LYS A 9 5.425 8.071 15.689 1.00 0.00 N ATOM 117 H LYS A 9 0.865 4.316 16.741 1.00 0.00 H ATOM 118 HA LYS A 9 2.900 5.245 18.602 1.00 0.00 H ATOM 119 1HB LYS A 9 0.193 6.441 17.882 1.00 0.00 H ATOM 120 2HB LYS A 9 1.459 7.252 18.794 1.00 0.00 H ATOM 121 1HG LYS A 9 1.701 6.315 15.919 1.00 0.00 H ATOM 122 2HG LYS A 9 1.386 7.974 16.447 1.00 0.00 H ATOM 123 1HD LYS A 9 3.552 7.949 17.697 1.00 0.00 H ATOM 124 2HD LYS A 9 3.872 6.332 17.054 1.00 0.00 H ATOM 125 1HE LYS A 9 3.728 7.254 14.741 1.00 0.00 H ATOM 126 2HE LYS A 9 3.491 8.867 15.418 1.00 0.00 H ATOM 127 1HZ LYS A 9 5.771 8.481 14.834 1.00 0.00 H ATOM 128 2HZ LYS A 9 5.642 8.679 16.466 1.00 0.00 H ATOM 129 3HZ LYS A 9 5.863 7.172 15.833 1.00 0.00 H ATOM 130 N CYS A 10 1.866 5.146 20.884 1.00 0.00 N ATOM 131 CA CYS A 10 1.411 4.791 22.223 1.00 0.00 C ATOM 132 C CYS A 10 1.158 3.293 22.339 1.00 0.00 C ATOM 133 O CYS A 10 0.131 2.867 22.868 1.00 0.00 O ATOM 134 CB CYS A 10 0.131 5.548 22.575 1.00 0.00 C ATOM 135 SG CYS A 10 0.139 6.286 24.227 1.00 0.00 S ATOM 136 H CYS A 10 2.701 5.704 20.780 1.00 0.00 H ATOM 137 HA CYS A 10 2.187 5.069 22.937 1.00 0.00 H ATOM 138 1HB CYS A 10 -0.031 6.346 21.850 1.00 0.00 H ATOM 139 2HB CYS A 10 -0.721 4.871 22.513 1.00 0.00 H HETATM 140 N NVL A 11 2.099 2.498 21.842 1.00 0.00 N HETATM 141 CA NVL A 11 1.963 1.061 21.854 1.00 0.00 C HETATM 142 C NVL A 11 3.360 0.458 21.711 1.00 0.00 C HETATM 143 O NVL A 11 4.249 1.062 21.111 1.00 0.00 O HETATM 144 CB NVL A 11 1.071 0.539 20.713 1.00 0.00 C HETATM 145 CG NVL A 11 0.675 -0.930 20.868 1.00 0.00 C HETATM 146 CD NVL A 11 -0.317 -1.376 19.793 1.00 0.00 C HETATM 147 H NVL A 11 2.932 2.910 21.446 1.00 0.00 H HETATM 148 HA NVL A 11 1.528 0.784 22.805 1.00 0.00 H HETATM 149 1HB NVL A 11 1.599 0.673 19.771 1.00 0.00 H HETATM 150 2HB NVL A 11 0.181 1.160 20.662 1.00 0.00 H HETATM 151 1HG NVL A 11 0.240 -1.087 21.848 1.00 0.00 H HETATM 152 2HG NVL A 11 1.564 -1.553 20.826 1.00 0.00 H HETATM 153 1HD NVL A 11 0.102 -1.266 18.796 1.00 0.00 H HETATM 154 2HD NVL A 11 -1.231 -0.789 19.833 1.00 0.00 H HETATM 155 3HD NVL A 11 -0.588 -2.418 19.922 1.00 0.00 H HETATM 156 CM1 BB4 A 12 5.100 3.021 27.341 1.00 0.00 C HETATM 157 C1 BB4 A 12 3.771 3.509 26.824 1.00 0.00 C HETATM 158 C6 BB4 A 12 3.002 2.711 25.967 1.00 0.00 C HETATM 159 C5 BB4 A 12 1.769 3.163 25.490 1.00 0.00 C HETATM 160 C4 BB4 A 12 1.273 4.417 25.870 1.00 0.00 C HETATM 161 C3 BB4 A 12 2.042 5.216 26.727 1.00 0.00 C HETATM 162 C2 BB4 A 12 3.276 4.765 27.203 1.00 0.00 C HETATM 163 CM2 BB4 A 12 -0.056 4.905 25.354 1.00 0.00 C HETATM 164 1HM BB4 A 12 5.223 3.322 28.387 1.00 0.00 H HETATM 165 2HM BB4 A 12 5.912 3.489 26.773 1.00 0.00 H HETATM 166 H6 BB4 A 12 3.359 1.729 25.666 1.00 0.00 H HETATM 167 H5 BB4 A 12 1.196 2.527 24.818 1.00 0.00 H HETATM 168 H3 BB4 A 12 1.686 6.199 27.028 1.00 0.00 H HETATM 169 H2 BB4 A 12 3.849 5.400 27.876 1.00 0.00 H HETATM 170 3HM BB4 A 12 -0.689 5.211 26.194 1.00 0.00 H HETATM 171 4HM BB4 A 12 -0.574 4.088 24.839 1.00 0.00 H TER CONECT 1 2 8 142 CONECT 2 1 3 5 9 CONECT 3 2 4 17 CONECT 4 3 CONECT 5 2 6 10 11 CONECT 6 5 7 12 13 CONECT 7 6 14 15 16 CONECT 8 1 CONECT 9 2 CONECT 10 5 CONECT 11 5 CONECT 12 6 CONECT 13 6 CONECT 14 7 CONECT 15 7 CONECT 16 7 CONECT 17 3 CONECT 22 156 CONECT 132 140 CONECT 135 163 CONECT 140 132 141 147 CONECT 141 140 142 144 148 CONECT 142 1 141 143 CONECT 143 142 CONECT 144 141 145 149 150 CONECT 145 144 146 151 152 CONECT 146 145 153 154 155 CONECT 147 140 CONECT 148 141 CONECT 149 144 CONECT 150 144 CONECT 151 145 CONECT 152 145 CONECT 153 146 CONECT 154 146 CONECT 155 146 CONECT 156 22 157 164 165 CONECT 157 156 158 162 CONECT 158 157 159 166 CONECT 159 158 160 167 CONECT 160 159 161 163 CONECT 161 160 162 168 CONECT 162 157 161 169 CONECT 163 135 160 170 171 CONECT 164 156 CONECT 165 156 CONECT 166 158 CONECT 167 159 CONECT 168 161 CONECT 169 162 CONECT 170 163 CONECT 171 163 # All scores below are weighted scores, not raw scores. #BEGIN_POSE_ENERGIES_TABLE label fa_atr fa_rep fa_sol fa_intra_rep fa_intra_sol_xover4 lk_ball_wtd fa_elec pro_close hbond_sr_bb hbond_lr_bb hbond_bb_sc hbond_sc dslf_fa13 omega fa_dun p_aa_pp yhh_planarity ref rama_prepro total weights 1 0.55 1 0.005 1 1 1 1.25 1 1 1 1 1.25 0.4 0.7 0.6 0.625 1 0.45 NA pose -33.3751 10.1365 26.5112 0.12584 1.95385 -0.98566 -8.8318 0 -1.88534 -1.10613 0 -1.5097 0 1.82568 23.3261 -1.20755 0 6.30462 5.82633 27.1088 NVL:protein_cutpoint_lower_1 -4.07229 1.25075 2.74813 0.01142 0.07571 0.08452 -0.91021 0 0 0 0 0 0 0.00014 0.82501 0.31556 0 0 0.66796 0.9967 CYS:protein_cutpoint_upper:SidechainConjugation_2 -2.60084 2.35091 1.79821 0.01098 0.02004 -0.17124 -0.08924 0 0 0 0 0 0 0.95594 3.37213 0.23403 0 3.25479 1.02811 10.1638 GLY_3 -1.68319 0.5624 2.16015 5e-05 0 -0.09989 -0.00891 0 0 0 0 0 0 0.00819 0 -1.10321 0 0.79816 1.48916 2.12291 SER_4 -2.72275 0.26164 2.46068 0.0014 0.02432 -0.15271 -0.48953 0 0 0 0 0 0 -0.02735 0.4354 0.28628 0 -0.28969 0.85784 0.64552 PHE_5 -4.01289 0.67386 2.30524 0.02271 0.26465 -0.22427 0.59728 0 0 0 0 0 0 0.02734 1.59792 -0.19062 0 1.21829 0.09451 2.37402 ASP_6 -1.75001 0.07187 2.72268 0.00834 0.88179 0.08259 -2.74869 0 0 0 0 -0.75485 0 0.29253 2.74727 -0.60363 0 -2.14574 0.69188 -0.50396 PHE_7 -1.95106 0.45466 1.25719 0.02152 0.27927 -0.1548 0.01202 0 0 0 0 0 0 0.18031 1.61043 -0.15602 0 1.21829 0.41945 3.19126 SER_8 -2.7854 0.09522 2.8304 0.00307 0.06152 -0.09725 -0.69285 0 0 0 0 0 0 0.0777 0.05156 -0.17928 0 -0.28969 0.11927 -0.80573 LYS_9 -2.11977 0.1948 3.21107 0.01384 0.27993 0.12575 -3.09351 0 0 0 0 -0.75485 0 0.14296 1.53393 -0.04972 0 -0.71458 0.08475 -1.1454 CYS:SidechainConjugation_10 -2.34517 0.82544 1.05043 0.01172 0.03654 -0.04927 -0.71653 0 0 0 0 0 0 -0.0275 10.1225 0.23067 0 3.25479 -0.008 12.3857 NVL_11 -4.46662 1.45273 3.6374 0.00503 0.02981 -0.24518 -0.51806 0 0 0 0 0 0 0.19542 1.02993 0.00839 0 0 0.38139 1.51023 paraBBMB_12 -2.86515 1.94218 0.32965 0.01577 0.00028 -0.08393 -0.17359 0 0 0 0 0 0 0 0 0 0 0 0 -0.83478 #END_POSE_ENERGIES_TABLE END SS: LLLLLLLLLLLL SCORE_INFO: TOTAL_SCORE: 27.1088 WTS: fa_atr: 1 fa_rep: 0.55 fa_sol: 1 fa_intra_rep: 0.005 fa_intra_sol_xover4: 1 lk_ball_wtd: 1 fa_elec: 1 pro_close: 1.25 hbond_sr_bb: 1 hbond_lr_bb: 1 hbond_bb_sc: 1 hbond_sc: 1 dslf_fa13: 1.25 omega: 0.4 fa_dun: 0.7 p_aa_pp: 0.6 yhh_planarity: 0.625 ref: 1 rama_prepro: 0.45 TOTAL_WTD: fa_atr: -33.375 fa_rep: 10.136 fa_sol: 26.511 fa_intra_rep: 0.126 fa_intra_sol_xover4: 1.954 lk_ball_wtd: -0.986 fa_elec: -8.832 pro_close: 0.000 hbond_sr_bb: -1.885 hbond_lr_bb: -1.106 hbond_bb_sc: 0.000 hbond_sc: -1.510 dslf_fa13: 0.000 omega: 1.826 fa_dun: 23.326 p_aa_pp: -1.208 yhh_planarity: 0.000 ref: 6.305 rama_prepro: 5.826 RSD_WTD: 1 fa_atr: -4.072 fa_rep: 1.251 fa_sol: 2.748 fa_intra_rep: 0.011 fa_intra_sol_xover4: 0.076 lk_ball_wtd: 0.085 fa_elec: -0.910 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.825 p_aa_pp: 0.316 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.668 RSD_WTD: 2 fa_atr: -2.601 fa_rep: 2.351 fa_sol: 1.798 fa_intra_rep: 0.011 fa_intra_sol_xover4: 0.020 lk_ball_wtd: -0.171 fa_elec: -0.089 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.956 fa_dun: 3.372 p_aa_pp: 0.234 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.028 RSD_WTD: 3 fa_atr: -1.683 fa_rep: 0.562 fa_sol: 2.160 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.100 fa_elec: -0.009 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.008 fa_dun: 0.000 p_aa_pp: -1.103 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.489 RSD_WTD: 4 fa_atr: -2.723 fa_rep: 0.262 fa_sol: 2.461 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.024 lk_ball_wtd: -0.153 fa_elec: -0.490 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.027 fa_dun: 0.435 p_aa_pp: 0.286 yhh_planarity: 0.000 ref: -0.290 rama_prepro: 0.858 RSD_WTD: 5 fa_atr: -4.013 fa_rep: 0.674 fa_sol: 2.305 fa_intra_rep: 0.023 fa_intra_sol_xover4: 0.265 lk_ball_wtd: -0.224 fa_elec: 0.597 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.027 fa_dun: 1.598 p_aa_pp: -0.191 yhh_planarity: 0.000 ref: 1.218 rama_prepro: 0.095 RSD_WTD: 6 fa_atr: -1.750 fa_rep: 0.072 fa_sol: 2.723 fa_intra_rep: 0.008 fa_intra_sol_xover4: 0.882 lk_ball_wtd: 0.083 fa_elec: -2.749 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: -0.755 dslf_fa13: 0.000 omega: 0.293 fa_dun: 2.747 p_aa_pp: -0.604 yhh_planarity: 0.000 ref: -2.146 rama_prepro: 0.692 RSD_WTD: 7 fa_atr: -1.951 fa_rep: 0.455 fa_sol: 1.257 fa_intra_rep: 0.022 fa_intra_sol_xover4: 0.279 lk_ball_wtd: -0.155 fa_elec: 0.012 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.180 fa_dun: 1.610 p_aa_pp: -0.156 yhh_planarity: 0.000 ref: 1.218 rama_prepro: 0.419 RSD_WTD: 8 fa_atr: -2.785 fa_rep: 0.095 fa_sol: 2.830 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.062 lk_ball_wtd: -0.097 fa_elec: -0.693 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.078 fa_dun: 0.052 p_aa_pp: -0.179 yhh_planarity: 0.000 ref: -0.290 rama_prepro: 0.119 RSD_WTD: 9 fa_atr: -2.120 fa_rep: 0.195 fa_sol: 3.211 fa_intra_rep: 0.014 fa_intra_sol_xover4: 0.280 lk_ball_wtd: 0.126 fa_elec: -3.094 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: -0.755 dslf_fa13: 0.000 omega: 0.143 fa_dun: 1.534 p_aa_pp: -0.050 yhh_planarity: 0.000 ref: -0.715 rama_prepro: 0.085 RSD_WTD: 10 fa_atr: -2.345 fa_rep: 0.825 fa_sol: 1.050 fa_intra_rep: 0.012 fa_intra_sol_xover4: 0.037 lk_ball_wtd: -0.049 fa_elec: -0.717 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.027 fa_dun: 10.123 p_aa_pp: 0.231 yhh_planarity: 0.000 ref: 3.255 rama_prepro: -0.008 RSD_WTD: 11 fa_atr: -4.467 fa_rep: 1.453 fa_sol: 3.637 fa_intra_rep: 0.005 fa_intra_sol_xover4: 0.030 lk_ball_wtd: -0.245 fa_elec: -0.518 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.195 fa_dun: 1.030 p_aa_pp: 0.008 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.381 RSD_WTD: 12 fa_atr: -2.865 fa_rep: 1.942 fa_sol: 0.330 fa_intra_rep: 0.016 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.084 fa_elec: -0.174 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.000 ScoreFunction::show(): weights: (fa_atr 1) (fa_rep 0.55) (fa_sol 1) (fa_intra_rep 0.005) (fa_intra_sol_xover4 1) (lk_ball_wtd 1) (fa_elec 1) (pro_close 1.25) (hbond_sr_bb 1) (hbond_lr_bb 1) (hbond_bb_sc 1) (hbond_sc 1) (dslf_fa13 1.25) (omega 0.4) (fa_dun 0.7) (p_aa_pp 0.6) (yhh_planarity 0.625) (ref 1) (rama_prepro 0.45) energy_method_options: EnergyMethodOptions::show: aa_composition_setup_files: EnergyMethodOptions::show: mhc_epitope_setup_files: EnergyMethodOptions::show: netcharge_setup_files: EnergyMethodOptions::show: aspartimide_penalty_value: 25 EnergyMethodOptions::show: etable_type: FA_STANDARD_DEFAULT analytic_etable_evaluation: 1 EnergyMethodOptions::show: method_weights: ref 1.32468 3.25479 -2.14574 -2.72453 1.21829 0.79816 -0.30065 2.30374 -0.71458 1.66147 1.65735 -1.34026 -1.64321 -1.45095 -0.09474 -0.28969 1.15175 2.64269 2.26099 0.58223 EnergyMethodOptions::show: method_weights: free_res EnergyMethodOptions::show: unfolded_energies_type: UNFOLDED_SCORE12 EnergyMethodOptions::show: split_unfolded_label_type: SPLIT_UNFOLDED_MM EnergyMethodOptions::show: split_unfolded_value_type: SPLIT_UNFOLDED_BOLTZ EnergyMethodOptions::show: atom_vdw_atom_type_set_name: centroid EnergyMethodOptions::show: covalent_labeling_input: EnergyMethodOptions::show: covalent_labeling_fa_input: EnergyMethodOptions::show: hrf_dynamics_input: EnergyMethodOptions::show: exclude_protein_protein_fa_elec: false EnergyMethodOptions::show: exclude_RNA_RNA_fa_elec: false EnergyMethodOptions::show: exclude_RNA_protein_fa_elec: false EnergyMethodOptions::show: exclude_monomer_fa_elec: false EnergyMethodOptions::show: elec_max_dis: 5.5 EnergyMethodOptions::show: elec_min_dis: 1.6 EnergyMethodOptions::show: elec_die: 10 EnergyMethodOptions::show: elec_no_dis_dep_die: false EnergyMethodOptions::show: elec_sigmoidal_die: true EnergyMethodOptions::show: elec_sigmoidal_D: 80 EnergyMethodOptions::show: elec_sigmoidal_D0: 6 EnergyMethodOptions::show: elec_sigmoidal_S: 0.4 EnergyMethodOptions::show: smooth_fa_elec: true EnergyMethodOptions::show: grpelec_fade_type: false EnergyMethodOptions::show: grpelec_fade_param1: 1 EnergyMethodOptions::show: grpelec_fade_param2: 1 EnergyMethodOptions::show: grpelec_fade_hbond: 0 EnergyMethodOptions::show: grp_cpfxn: 1 EnergyMethodOptions::show: elec_group_file: /scoring/score_functions/elec_group_def.dat EnergyMethodOptions::show: grpelec_context_dependent: 0 EnergyMethodOptions::show: use_polarization: true EnergyMethodOptions::show: use_gen_kirkwood: true EnergyMethodOptions::show: protein_dielectric: 1 EnergyMethodOptions::show: water_dielectric: 78.3 EnergyMethodOptions::show: exclude_DNA_DNA: false EnergyMethodOptions::show: exclude_intra_res_protein: false EnergyMethodOptions::show: count_pair_hybrid: false EnergyMethodOptions::show: count_pair_full: false EnergyMethodOptions::show: put_intra_into_total: false EnergyMethodOptions::show: geom_sol_interres_path_distance_cutoff: false EnergyMethodOptions::show: geom_sol_intrares_path_distance_cutoff: true EnergyMethodOptions::show: eval_intrares_elec_ST_only: false EnergyMethodOptions::show: envsmooth_zero_negatives: false EnergyMethodOptions::show: cst_max_seq_sep: 18446744073709551615 EnergyMethodOptions::show: pb_bound_tag: bound EnergyMethodOptions::show: pb_unbound_tag: unbound EnergyMethodOptions::show: arg_cation_pi_his_can_be_pi: 1 EnergyMethodOptions::show: ordered_wat_penalty: 1.221 EnergyMethodOptions::show: ordered_pt_wat_penalty: 2.709 EnergyMethodOptions::show: nmer_ref_seq_length_: 9 EnergyMethodOptions::show: nmer_svm_term_length_: 3 EnergyMethodOptions::show: nmer_svm_pssm_feat_: 1 EnergyMethodOptions::show: nmer_svm_scorecut_defined_: 0 EnergyMethodOptions::show: nmer_svm_scorecut_: 0 EnergyMethodOptions::show: nmer_svm_avg_rank_as_energy_: 0 EnergyMethodOptions::show: nmer_svm_aa_matrix_defined_: 0 EnergyMethodOptions::show: nmer_svm_aa_matrix_: EnergyMethodOptions::show: nmer_svm_list_defined_: 0 EnergyMethodOptions::show: nmer_svm_list_: EnergyMethodOptions::show: nmer_svm_defined_: 0 EnergyMethodOptions::show: nmer_svm_: EnergyMethodOptions::show: nmer_svm_rank_list_defined_: 0 EnergyMethodOptions::show: nmer_svm_rank_list_: EnergyMethodOptions::show: nmer_svm_rank_defined_: 0 EnergyMethodOptions::show: nmer_svm_rank_: EnergyMethodOptions::show: voids_penalty_energy_containing_cones_cutoff_:6 EnergyMethodOptions::show: voids_penalty_energy_cone_distance_cutoff_: 8 EnergyMethodOptions::show: voids_penalty_energy_cone_dotproduct_cutoff_: 0.1 EnergyMethodOptions::show: voids_penalty_energy_voxel_grid_padding_: 1 EnergyMethodOptions::show: voids_penalty_energy_voxel_size_: 0.5 EnergyMethodOptions::show: voids_penalty_energy_disabled_except_during_packing_: TRUE EnergyMethodOptions::show: hbnet_bonus_ramping_function_: "quadratic" EnergyMethodOptions::show: hbnet_max_network_size_: 0 EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_energy_threshold_: -0.25 EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_atomic_depth_: 4.5 EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_probe_radius_: 2.3 EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_resolution_: 0.5 EnergyMethodOptions::show: approximate_buried_unsat_penalty_oversat_penalty_: 1 EnergyMethodOptions::show: approximate_buried_unsat_penalty_assume_const_backbone_:1 EnergyMethodOptions::show: approximate_buried_unsat_penalty_natural_corrections1_:0 EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_bonus_cross_chain_:0 EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_bonus_ser_to_helix_bb_:0 EnergyMethodOptions::show: target_clash_pdb_: EnergyMethodOptions::show: dump_trajectory_prefix_: traj EnergyMethodOptions::show: dump_trajectory_gz_: FALSE EnergyMethodOptions::show: dump_trajectory_stride_: 1 EnergyMethodOptions::show: bond_angle_central_atoms_to_score: EnergyMethodOptions::show: bond_angle_residue_type_param_set: none HBondOptions::show: hb_max_energy: 0 HBondOptions::show: exclude_DNA_DNA: false HBondOptions::show: exclude_intra_res_protein_: false HBondOptions::show: exclude_intra_res_RNA_: false HBondOptions::show: put_intra_into_total_: false HBondOptions::show: exclude_self_hbonds: true HBondOptions::show: use_hb_env_dep: false HBondOptions::show: use_hb_env_dep_DNA: true HBondOptions::show: smooth_hb_env_dep: true HBondOptions::show: bb_donor_acceptor_check: true HBondOptions::show: decompose_bb_hb_into_pair_energies: false HBondOptions::show: params_database_tag_: ref2015_params HBondOptions::show: use_sp2_chi_penalty_: true HBondOptions::show: sp2_BAH180_rise_: 0.75 HBondOptions::show: sp2_outer_width_: 0.357 HBondOptions::show: measure_sp3acc_BAH_from_hvy_: true HBondOptions::show: fade_energy_: 1 HBondOptions::show: exclude_ether_oxygens_: 0 HBondOptions::show: Mbhbond: false HbondOptions::show: mphbond: false HBondOptions::show: hbond_energy_shift: 0 HBondOptions::show: water_hybrid_sf: false RNA_EnergyMethodOptions::show: syn_G_potential_bonus: 0 RNA_EnergyMethodOptions::show: torsion_potential: ps_04282011 RNA_EnergyMethodOptions::show: suiteness_bonus: Richardson RNA_EnergyMethodOptions::show: rna_base_pair_xy_filename: scoring/rna/rna_base_pair_xy.dat FreeDOF_Options::show: free_suite_bonus: -1 FreeDOF_Options::show: free_2HOprime_bonus: -0.5 FreeDOF_Options::show: free_sugar_bonus: -1 FreeDOF_Options::show: pack_phosphate_penalty: 0.25 FreeDOF_Options::show: free_side_chain_bonus: -0.5