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 |
|
|
490197 |
2l4b   |
17235 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.251
_Stereo_assign_list.Total_e_high_states 695.137
_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 5 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 6 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 7 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 8 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ILE QG 22 no 100.0 100.0 3.590 3.592 0.002 18 4 no 0.051 0 0
1 10 LYS QB 64 no 100.0 100.0 1.162 1.162 0.000 8 0 no 0.029 0 0
1 10 LYS QD 57 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.055 0 0
1 12 GLN QB 20 no 100.0 100.0 2.068 2.068 0.000 19 8 no 0.026 0 0
1 12 GLN QE 104 no 100.0 100.0 3.664 3.664 0.000 3 0 no 0.015 0 0
1 12 GLN QG 10 no 100.0 99.9 1.244 1.245 0.001 22 8 no 0.068 0 0
1 13 VAL QG 2 no 100.0 100.0 22.709 22.709 0.000 31 7 no 0.000 0 0
1 14 MET QB 60 no 100.0 100.0 1.518 1.518 0.000 9 0 no 0.000 0 0
1 14 MET QG 11 no 100.0 100.0 0.496 0.496 0.000 21 6 no 0.000 0 0
1 15 GLU QB 96 no 100.0 100.0 0.707 0.707 0.000 4 0 no 0.000 0 0
1 15 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 17 VAL QG 59 no 100.0 100.0 2.279 2.279 0.000 9 0 no 0.000 0 0
1 18 ILE QG 50 no 100.0 100.0 1.359 1.359 0.000 11 0 no 0.000 0 0
1 19 GLY QA 58 no 100.0 100.0 1.919 1.919 0.000 9 0 no 0.000 0 0
1 20 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LEU QB 49 no 100.0 100.0 2.998 2.998 0.000 12 7 no 0.026 0 0
1 21 LEU QD 43 no 100.0 99.6 12.163 12.217 0.054 13 5 no 0.036 0 0
1 22 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 37 no 100.0 100.0 3.526 3.526 0.000 14 4 no 0.000 0 0
1 23 LEU QD 5 no 100.0 100.0 18.336 18.336 0.000 27 16 no 0.020 0 0
1 24 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 25 ASP QB 83 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.103 0 0
1 26 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 27 GLN QE 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.020 0 0
1 27 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.014 0 0
1 28 LYS QB 42 no 100.0 100.0 5.999 5.999 0.000 13 4 no 0.028 0 0
1 28 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 30 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 35 no 100.0 100.0 5.298 5.298 0.000 14 4 no 0.027 0 0
1 31 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 32 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.017 0 0
1 33 GLY QA 34 no 100.0 100.0 0.880 0.880 0.000 14 4 no 0.019 0 0
1 36 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.023 0 0
1 36 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 37 LEU QB 51 yes 100.0 58.1 8.538 14.704 6.166 11 4 yes 0.867 0 20
1 37 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 39 LYS QB 27 no 100.0 100.0 1.199 1.199 0.000 16 6 no 0.016 0 0
1 39 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 39 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASP QB 47 no 100.0 100.0 2.724 2.724 0.000 12 4 no 0.023 0 0
1 41 PHE QB 12 no 100.0 59.9 0.628 1.049 0.421 21 10 no 0.006 0 0
1 41 PHE QD 55 yes 100.0 100.0 40.473 40.473 0.000 10 4 no 0.055 0 0
1 41 PHE QE 25 yes 100.0 100.0 28.052 28.052 0.000 17 6 no 0.040 0 0
1 42 ASN QB 89 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.104 0 0
1 43 LEU QB 8 no 100.0 100.0 9.501 9.502 0.001 24 13 no 0.032 0 0
1 43 LEU QD 16 no 100.0 57.9 6.286 10.859 4.573 20 12 no 0.028 0 0
1 44 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 46 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ASP QB 18 no 100.0 99.6 1.456 1.463 0.007 19 6 no 0.082 0 0
1 48 PHE QB 21 no 100.0 100.0 1.180 1.181 0.001 19 10 no 0.028 0 0
1 48 PHE QD 32 no 100.0 100.0 53.912 53.912 0.000 15 9 no 0.000 0 0
1 48 PHE QE 110 no 100.0 100.0 3.608 3.608 0.000 2 0 no 0.000 0 0
1 49 VAL QG 23 no 100.0 100.0 16.995 16.995 0.000 18 5 no 0.000 0 0
1 50 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QB 30 no 100.0 100.0 1.893 1.894 0.001 15 3 no 0.040 0 0
1 52 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 53 MET QG 65 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.024 0 0
1 55 LEU QB 41 no 100.0 100.0 2.073 2.073 0.000 13 4 no 0.037 0 0
1 55 LEU QD 3 no 100.0 100.0 30.813 30.814 0.001 31 16 no 0.068 0 0
1 56 GLU QB 29 no 100.0 99.6 2.933 2.943 0.010 15 1 no 0.095 0 0
1 56 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 58 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
1 58 ARG QG 48 no 100.0 100.0 3.920 3.920 0.000 12 6 no 0.026 0 0
1 59 PHE QB 15 no 100.0 100.0 2.083 2.083 0.000 20 10 no 0.026 0 0
1 59 PHE QD 13 no 100.0 100.0 115.169 115.169 0.000 21 11 no 0.018 0 0
1 59 PHE QE 38 no 100.0 100.0 39.381 39.381 0.000 14 5 no 0.014 0 0
1 60 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 28 no 100.0 100.0 4.800 4.800 0.000 16 8 no 0.022 0 0
1 62 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ILE QG 40 no 100.0 100.0 0.474 0.474 0.000 13 4 no 0.000 0 0
1 64 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 66 GLU QB 75 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.132 0 0
1 66 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASP QB 17 no 100.0 100.0 4.598 4.598 0.000 19 3 no 0.023 0 0
1 69 GLN QB 71 no 100.0 100.0 0.973 0.974 0.000 7 0 no 0.037 0 0
1 69 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 LEU QB 9 no 100.0 99.9 1.270 1.271 0.001 23 8 no 0.041 0 0
1 71 LEU QD 1 no 100.0 100.0 10.507 10.507 0.000 32 14 no 0.007 0 0
1 72 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 VAL QG 31 no 100.0 100.0 10.478 10.478 0.000 15 5 no 0.007 0 0
1 75 ASP QB 39 no 100.0 100.0 2.163 2.163 0.000 13 3 no 0.005 0 0
1 76 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.004 0 0
1 77 ILE QG 19 no 100.0 100.0 0.382 0.382 0.000 19 7 no 0.006 0 0
1 78 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0
1 79 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 79 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 80 TYR QB 7 no 100.0 100.0 2.345 2.345 0.000 25 12 no 0.004 0 0
1 80 TYR QD 6 no 100.0 100.0 82.921 82.921 0.000 25 8 no 0.017 0 0
1 80 TYR QE 4 no 100.0 100.0 92.998 92.998 0.000 28 14 no 0.015 0 0
1 81 ILE QG 14 no 100.0 100.0 3.615 3.615 0.000 20 6 no 0.000 0 0
1 83 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 84 LYS QB 44 no 100.0 100.0 1.631 1.631 0.000 12 0 no 0.023 0 0
1 84 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 86 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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