NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397170 |
1ss2   |
6166 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ss2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 22.7
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 15.9
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 13.201
_Stereo_assign_list.Total_e_high_states 53.722
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 3 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 4 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 5 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 ARG QB 31 no 25.0 48.4 0.027 0.056 0.029 14 6 no 0.426 0 0
1 6 ARG QG 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.157 0 0
1 7 ILE QG 67 yes 79.2 72.4 0.525 0.724 0.200 8 1 no 0.689 0 1
1 8 CYS QB 30 yes 95.8 12.3 0.150 1.218 1.068 14 6 yes 2.020 10 12
1 10 LYS QB 39 no 62.5 76.6 2.420 3.161 0.740 13 8 yes 1.364 1 6
1 10 LYS QD 79 no 50.0 6.3 0.004 0.061 0.057 6 4 no 0.319 0 0
1 10 LYS QG 52 no 100.0 0.0 0.000 0.057 0.057 11 7 no 0.319 0 0
1 12 TYR QB 12 no 83.3 67.4 0.914 1.355 0.441 22 8 yes 1.357 4 9
1 13 LEU QB 26 yes 75.0 88.3 0.284 0.321 0.038 15 5 no 0.396 0 0
1 13 LEU QD 13 no 70.8 80.9 2.517 3.110 0.593 22 10 yes 1.709 1 5
1 15 LEU QB 7 yes 100.0 99.3 0.810 0.815 0.006 24 8 no 0.140 0 0
1 15 LEU QD 2 yes 83.3 80.2 6.703 8.353 1.651 37 17 yes 1.606 7 18
1 16 GLU QB 50 yes 87.5 72.5 0.163 0.225 0.062 11 1 no 0.719 0 3
1 17 ASN QB 20 no 100.0 54.9 0.002 0.004 0.002 17 9 no 0.230 0 0
1 17 ASN QD 56 no 100.0 99.6 0.238 0.239 0.001 10 4 no 0.115 0 0
1 18 GLY QA 42 no 79.2 95.5 0.449 0.470 0.021 12 4 no 0.285 0 0
1 19 LYS QD 45 no 66.7 63.4 0.048 0.076 0.028 12 5 yes 1.067 1 1
1 19 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.015 0 0
1 20 VAL QG 4 yes 91.7 91.2 3.792 4.157 0.365 28 6 yes 1.546 2 9
1 21 PHE QB 35 yes 100.0 96.6 0.137 0.141 0.005 13 4 no 0.133 0 0
1 22 LEU QB 55 no 41.7 12.7 0.018 0.145 0.127 10 3 no 0.537 0 3
1 22 LEU QD 78 no 62.5 60.6 1.381 2.280 0.899 6 2 yes 2.711 5 8
1 24 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLY QA 72 no 100.0 50.0 0.000 0.000 0.000 7 0 no 0.036 0 0
1 26 ASP QB 77 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.167 0 0
1 27 LEU QB 54 no 66.7 21.7 0.129 0.593 0.464 10 3 yes 1.240 2 19
1 27 LEU QD 74 no 75.0 32.6 0.057 0.175 0.118 7 3 no 0.786 0 7
1 28 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 28 PRO QD 76 no 12.5 96.0 0.023 0.024 0.001 7 6 no 0.148 0 0
1 28 PRO QG 63 yes 100.0 100.0 0.222 0.222 0.000 9 8 no 0.011 0 0
1 30 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 30 LEU QD 47 no 41.7 9.2 0.107 1.168 1.061 12 8 no 0.995 0 10
1 32 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 ARG QG 73 no 4.2 99.3 0.033 0.034 0.000 7 3 no 0.073 0 0
1 35 VAL QG 3 no 50.0 62.0 2.543 4.099 1.556 32 11 yes 1.807 13 30
1 36 GLU QB 21 no 70.8 11.5 0.029 0.253 0.224 17 10 no 0.396 0 0
1 36 GLU QG 75 no 41.7 44.0 0.014 0.032 0.018 7 4 no 0.392 0 0
1 37 PHE QB 10 yes 100.0 36.7 0.108 0.295 0.186 23 10 no 0.042 0 0
1 38 ARG QB 34 no 54.2 25.4 0.023 0.092 0.068 14 8 no 0.396 0 0
1 38 ARG QD 62 no 12.5 31.1 0.007 0.023 0.016 9 5 no 0.432 0 0
1 38 ARG QG 38 no 83.3 26.0 0.041 0.160 0.118 13 7 no 0.960 0 2
1 39 CYS QB 15 yes 100.0 100.0 1.092 1.092 0.000 19 5 no 0.075 0 0
1 40 ASP QB 36 no 75.0 60.0 0.089 0.148 0.059 13 5 no 0.623 0 2
1 41 PRO QB 40 no 75.0 100.0 0.022 0.022 0.000 13 9 no 0.000 0 0
1 41 PRO QD 16 yes 100.0 95.8 1.577 1.646 0.069 19 13 no 0.623 0 2
1 41 PRO QG 59 no 79.2 100.0 0.057 0.057 0.000 10 8 no 0.000 0 0
1 42 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 PHE QB 9 no 100.0 99.7 1.173 1.176 0.003 23 6 no 0.105 0 0
1 45 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 45 LEU QD 1 no 41.7 52.4 0.140 0.267 0.127 43 26 yes 1.440 1 12
1 46 VAL QG 18 no 91.7 95.4 3.320 3.479 0.160 17 3 yes 1.076 1 5
1 47 GLY QA 44 no 50.0 66.0 0.033 0.050 0.017 12 5 no 0.505 0 1
1 48 SER QB 41 no 20.8 4.5 0.005 0.114 0.109 12 1 no 0.839 0 1
1 49 SER QB 57 no 41.7 18.5 0.283 1.532 1.250 10 5 yes 2.015 10 10
1 50 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QG 87 no 75.0 61.4 0.008 0.013 0.005 3 1 no 0.476 0 0
1 51 SER QB 8 no 0.0 0.0 0.000 0.112 0.112 23 5 no 0.043 0 0
1 52 VAL QG 17 yes 87.5 84.7 0.401 0.473 0.072 18 6 yes 1.083 1 2
1 53 CYS QB 49 yes 87.5 94.7 1.502 1.585 0.083 11 0 no 0.937 0 2
1 54 SER QB 29 no 0.0 0.0 0.000 0.072 0.072 14 6 no 0.000 0 0
1 55 GLN QB 51 no 91.7 88.3 0.060 0.068 0.008 11 7 no 0.311 0 0
1 55 GLN QG 70 no 79.2 68.6 0.048 0.070 0.022 8 4 no 0.311 0 0
1 56 GLY QA 28 yes 91.7 93.3 0.537 0.576 0.039 14 6 no 0.426 0 0
1 57 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 57 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 58 TRP QB 14 yes 100.0 99.7 0.121 0.122 0.000 21 1 no 0.078 0 0
1 61 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 61 PRO QD 33 yes 100.0 99.5 0.271 0.273 0.001 14 8 no 0.156 0 0
1 61 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 62 LYS QB 32 yes 100.0 99.3 0.299 0.301 0.002 14 7 no 0.123 0 0
1 62 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 62 LYS QE 25 yes 91.7 85.1 1.100 1.294 0.193 16 11 no 0.090 0 0
1 62 LYS QG 6 no 45.8 89.0 1.685 1.893 0.208 26 19 no 0.984 0 8
1 63 PRO QB 11 no 100.0 100.0 0.034 0.034 0.000 23 13 no 0.838 0 1
1 63 PRO QD 22 no 91.7 83.6 0.096 0.115 0.019 17 11 no 0.774 0 5
1 63 PRO QG 5 yes 100.0 100.0 0.298 0.298 0.000 28 19 no 0.042 0 0
1 65 CYS QB 19 no 83.3 95.9 0.105 0.109 0.005 17 9 no 0.161 0 0
1 66 GLN QB 27 no 4.2 46.4 0.031 0.067 0.036 14 2 no 0.491 0 0
1 66 GLN QE 80 no 54.2 81.0 0.332 0.411 0.078 5 2 no 0.922 0 3
1 67 VAL QG 23 no 75.0 90.2 1.782 1.977 0.194 16 2 no 0.922 0 5
1 68 ASN QB 69 no 66.7 71.7 0.087 0.122 0.034 8 4 no 0.799 0 4
1 68 ASN QD 60 no 16.7 93.2 0.012 0.013 0.001 9 4 no 0.060 0 0
stop_
save_
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