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 |
|
|
555671 |
2m2i   |
18916 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.429
_Stereo_assign_list.Total_e_high_states 77.730
_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 8 ILE QG 33 no 95.0 100.0 0.160 0.160 0.000 11 0 no 0.000 0 0
1 10 LYS QB 109 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 10 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 VAL QG 5 no 100.0 99.9 3.063 3.065 0.002 28 5 no 0.120 0 0
1 14 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 15 TYR QB 9 no 75.0 100.0 0.053 0.053 0.000 19 8 no 0.000 0 0
1 16 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 17 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 TYR QB 84 no 100.0 98.5 0.350 0.355 0.005 4 0 no 0.155 0 0
1 21 LYS QB 86 no 100.0 96.8 2.587 2.673 0.086 4 1 no 0.367 0 0
1 21 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QE 83 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 21 LYS QG 65 no 100.0 99.7 0.577 0.579 0.002 6 0 no 0.134 0 0
1 22 PRO QB 16 no 100.0 96.4 2.292 2.378 0.086 16 8 no 0.367 0 0
1 22 PRO QD 32 no 100.0 100.0 0.539 0.539 0.000 12 7 no 0.009 0 0
1 22 PRO QG 24 no 100.0 99.8 3.050 3.056 0.007 15 7 no 0.116 0 0
1 23 GLY QA 36 no 55.0 100.0 0.039 0.039 0.000 11 2 no 0.000 0 0
1 24 ARG QB 41 no 100.0 99.9 0.953 0.954 0.001 10 1 no 0.081 0 0
1 24 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 54 no 100.0 100.0 0.564 0.564 0.000 8 2 no 0.000 0 0
1 25 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 GLN QB 28 no 100.0 100.0 0.163 0.163 0.000 13 5 no 0.000 0 0
1 26 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 14 no 100.0 100.0 0.394 0.394 0.000 16 6 no 0.000 0 0
1 27 LEU QD 2 no 100.0 100.0 4.601 4.601 0.000 32 19 no 0.028 0 0
1 28 HIS QB 40 no 100.0 99.5 3.271 3.289 0.018 10 1 no 0.251 0 0
1 29 GLU QB 31 no 100.0 100.0 0.061 0.061 0.000 12 2 no 0.000 0 0
1 29 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 MET QB 18 no 100.0 98.3 0.354 0.360 0.006 15 3 no 0.188 0 0
1 30 MET QG 38 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.150 0 0
1 31 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 VAL QG 4 no 100.0 98.7 5.112 5.178 0.066 28 2 no 0.263 0 0
1 33 LEU QB 22 no 55.0 82.8 0.026 0.031 0.005 15 5 no 0.141 0 0
1 33 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLY QA 53 no 95.0 100.0 0.122 0.122 0.000 8 2 no 0.000 0 0
1 37 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 39 LEU QB 23 no 90.0 100.0 0.566 0.566 0.000 15 6 no 0.053 0 0
1 39 LEU QD 13 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.173 0 0
1 41 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 LEU QD 11 no 100.0 0.0 0.000 0.036 0.036 18 10 no 0.348 0 0
1 46 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 7 no 100.0 0.0 0.000 0.011 0.011 24 8 no 0.183 0 0
1 50 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 ILE QG 29 no 100.0 100.0 0.063 0.063 0.000 12 1 no 0.002 0 0
1 52 VAL QG 6 no 100.0 100.0 11.825 11.826 0.001 28 6 no 0.137 0 0
1 54 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 73 no 95.0 100.0 0.843 0.843 0.000 5 1 no 0.083 0 0
1 56 LEU QD 69 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.249 0 0
1 57 PRO QB 88 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 57 PRO QD 21 no 100.0 99.1 0.943 0.951 0.008 15 5 no 0.249 0 0
1 57 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 43 no 95.0 99.8 0.718 0.720 0.002 10 2 no 0.186 0 0
1 60 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QE 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 60 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ARG QD 98 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.154 0 0
1 61 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QB 34 no 100.0 100.0 0.051 0.051 0.000 11 1 no 0.000 0 0
1 67 TYR QB 51 no 100.0 100.0 0.044 0.044 0.000 8 1 no 0.000 0 0
1 68 LYS QB 30 no 95.0 99.7 0.478 0.479 0.002 12 2 no 0.172 0 0
1 68 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 VAL QG 8 no 100.0 0.0 0.000 0.004 0.004 20 0 no 0.174 0 0
1 70 VAL QG 1 no 100.0 99.9 16.606 16.620 0.014 39 9 no 0.162 0 0
1 71 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 PRO QB 17 no 100.0 99.9 1.297 1.298 0.001 16 10 no 0.103 0 0
1 72 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 72 PRO QG 20 no 100.0 100.0 0.271 0.271 0.000 15 4 no 0.000 0 0
1 73 ASP QB 45 no 100.0 99.9 1.045 1.046 0.001 9 1 no 0.097 0 0
1 74 TRP QB 35 no 100.0 100.0 0.851 0.851 0.000 11 2 no 0.000 0 0
1 75 ILE QG 25 no 100.0 87.6 0.036 0.041 0.005 14 0 no 0.107 0 0
1 76 VAL QG 3 no 100.0 99.8 9.557 9.578 0.021 31 10 no 0.195 0 0
1 77 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 79 VAL QG 12 no 100.0 0.0 0.000 0.003 0.003 16 0 no 0.146 0 0
1 80 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QG 44 no 100.0 100.0 1.013 1.013 0.000 9 0 no 0.000 0 0
1 84 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 84 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.026 0 0
1 85 LEU QB 42 no 100.0 100.0 0.702 0.702 0.000 10 2 no 0.055 0 0
1 85 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.045 0 0
1 86 PRO QB 47 no 100.0 98.2 0.549 0.559 0.010 8 0 no 0.167 0 0
1 86 PRO QD 46 no 100.0 99.9 0.832 0.833 0.001 9 2 no 0.107 0 0
1 87 TRP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.075 0 0
1 88 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 TYR QB 26 no 100.0 100.0 0.128 0.128 0.000 14 3 no 0.000 0 0
1 90 TYR QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 TYR QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 91 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 92 LEU QB 19 no 100.0 99.9 0.551 0.552 0.000 15 4 no 0.054 0 0
1 92 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
stop_
save_
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