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 |
|
|
511121 |
2l4w   |
17257 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 7.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 65.627
_Stereo_assign_list.Total_e_high_states 488.777
_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 7 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 84 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0
1 11 PHE QD 105 no 70.0 100.0 0.127 0.127 0.000 1 0 no 0.000 0 0
1 11 PHE QE 104 no 90.0 96.9 0.587 0.605 0.019 1 0 no 0.544 0 1
1 18 VAL QG 31 no 100.0 99.4 1.300 1.308 0.008 14 0 no 0.130 0 0
1 21 PHE QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PRO QD 82 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.078 0 0
1 28 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QB 100 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.192 0 0
1 29 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 30 LEU QD 69 no 0.0 0.0 0.000 0.003 0.003 6 4 no 0.110 0 0
1 31 TYR QB 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 31 TYR QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TYR QE 98 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 33 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 34 TYR QB 57 no 100.0 99.8 0.359 0.359 0.001 7 3 no 0.002 0 0
1 34 TYR QD 67 yes 100.0 100.0 9.638 9.638 0.000 6 2 no 0.000 0 0
1 34 TYR QE 43 yes 100.0 100.0 29.038 29.050 0.012 11 4 no 0.152 0 0
1 36 TYR QB 41 no 100.0 100.0 2.449 2.449 0.000 12 1 no 0.034 0 0
1 36 TYR QD 40 yes 100.0 83.9 34.410 40.991 6.581 12 1 no 0.000 0 0
1 36 TYR QE 20 yes 100.0 79.7 70.736 88.805 18.068 18 5 no 0.161 0 0
1 37 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 40 PRO QB 103 no 100.0 99.8 0.536 0.537 0.001 1 0 no 0.061 0 0
1 40 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 MET QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 41 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 42 ASP QB 46 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.113 0 0
1 43 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 45 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.076 0 0
1 46 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QE 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 48 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 27 no 100.0 100.0 1.188 1.189 0.000 16 8 no 0.028 0 0
1 49 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.060 0 0
1 50 GLU QB 30 no 100.0 100.0 0.826 0.826 0.000 14 0 no 0.029 0 0
1 50 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 TRP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 57 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 MET QB 15 no 100.0 100.0 3.230 3.231 0.001 18 2 no 0.090 0 0
1 58 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 59 GLN QB 21 no 100.0 100.0 0.073 0.073 0.000 18 6 no 0.000 0 0
1 59 GLN QG 44 no 0.0 0.0 0.000 0.002 0.002 10 0 no 0.106 0 0
1 60 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 60 LEU QD 3 no 10.0 0.0 0.000 9.850 9.850 30 14 no 0.068 0 0
1 61 SER QB 24 no 100.0 0.0 0.000 0.016 0.016 16 6 no 0.174 0 0
1 62 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 62 TYR QD 5 yes 100.0 100.0 31.791 31.794 0.003 26 8 no 0.095 0 0
1 62 TYR QE 9 yes 100.0 100.0 38.722 38.724 0.002 23 10 no 0.104 0 0
1 63 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 39 no 100.0 100.0 0.195 0.195 0.000 13 8 no 0.000 0 0
1 64 LEU QD 2 no 0.0 0.0 0.000 0.003 0.003 34 24 no 0.095 0 0
1 65 PRO QB 88 no 100.0 100.0 3.003 3.003 0.000 3 0 no 0.032 0 0
1 65 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 65 PRO QG 60 no 100.0 100.0 1.730 1.730 0.000 6 0 no 0.058 0 0
1 68 TYR QB 48 no 100.0 100.0 0.754 0.754 0.000 9 2 no 0.000 0 0
1 68 TYR QD 87 no 100.0 100.0 2.859 2.859 0.000 3 0 no 0.000 0 0
1 68 TYR QE 36 no 100.0 100.0 35.546 35.546 0.001 14 7 no 0.052 0 0
1 70 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 LEU QD 4 no 90.0 0.0 0.000 0.009 0.009 28 8 no 0.176 0 0
1 72 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0
1 73 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 74 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.027 0 0
1 77 ILE QG 37 no 100.0 100.0 1.922 1.922 0.000 13 1 no 0.000 0 0
1 78 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 81 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 82 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.047 0 0
1 83 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 84 GLN QB 19 no 100.0 99.9 0.866 0.866 0.001 18 4 no 0.059 0 0
1 84 GLN QG 52 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.085 0 0
1 88 GLU QB 28 no 100.0 100.0 2.739 2.740 0.001 15 1 no 0.066 0 0
1 88 GLU QG 32 no 100.0 100.0 0.806 0.807 0.000 14 2 no 0.051 0 0
1 89 LEU QB 26 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.085 0 0
1 89 LEU QD 18 no 0.0 0.0 0.000 0.001 0.001 18 4 no 0.076 0 0
1 92 VAL QG 13 no 0.0 0.0 0.000 5.275 5.275 20 8 no 0.189 0 0
1 93 TYR QB 29 no 100.0 100.0 0.838 0.838 0.000 15 5 no 0.000 0 0
1 93 TYR QD 38 yes 100.0 100.0 26.807 26.807 0.000 13 5 no 0.000 0 0
1 93 TYR QE 7 yes 100.0 100.0 57.365 57.373 0.008 25 11 no 0.119 0 0
1 96 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 97 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 98 VAL QG 8 no 65.0 0.0 0.000 3.366 3.366 24 16 no 0.071 0 0
1 100 VAL QG 12 no 85.0 0.0 0.000 0.005 0.005 20 8 no 0.089 0 0
1 101 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 VAL QG 17 no 100.0 0.0 0.000 0.005 0.005 18 4 no 0.112 0 0
1 105 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QB 14 no 100.0 99.9 2.489 2.492 0.003 18 2 no 0.094 0 0
1 106 LYS QG 16 no 100.0 100.0 1.909 1.909 0.000 18 4 no 0.036 0 0
1 107 LEU QB 11 no 100.0 100.0 2.354 2.355 0.001 22 6 no 0.101 0 0
1 107 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.059 0 0
1 108 LEU QB 22 no 100.0 99.7 0.811 0.814 0.002 17 6 no 0.085 0 0
1 108 LEU QD 25 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.107 0 0
1 109 VAL QG 1 no 100.0 61.7 35.965 58.305 22.340 47 14 no 0.059 0 0
1 111 PRO QB 65 no 100.0 99.9 1.450 1.452 0.001 6 1 no 0.081 0 0
1 111 PRO QG 58 no 100.0 99.9 0.569 0.569 0.000 6 0 no 0.044 0 0
1 112 VAL QG 6 no 100.0 100.0 12.885 12.890 0.004 25 7 no 0.086 0 0
1 113 PRO QD 42 no 100.0 99.5 0.868 0.872 0.004 12 8 no 0.086 0 0
1 114 VAL QG 10 no 100.0 99.8 3.409 3.416 0.007 22 6 no 0.162 0 0
stop_
save_
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