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 |
|
|
524883 |
2lir   |
17903 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lir
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 0.659
_Stereo_assign_list.Total_e_high_states 14.485
_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 3 PHE QB 15 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.123 0 0
1 6 GLY QA 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 7 SER QB 78 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.124 0 0
1 9 LYS QE 98 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0
1 10 LYS QB 54 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.123 0 0
1 11 GLY QA 22 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.062 0 0
1 14 LEU QD 4 no 0.0 0.0 0.000 0.001 0.001 21 10 no 0.086 0 0
1 15 PHE QB 42 no 100.0 99.9 0.956 0.957 0.001 8 4 no 0.069 0 0
1 16 LYS QB 44 no 0.0 0.0 0.000 0.010 0.010 7 0 no 0.107 0 0
1 18 ARG QB 9 no 100.0 100.0 0.187 0.187 0.000 14 0 no 0.022 0 0
1 18 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 CYS QB 53 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.085 0 0
1 20 LEU QB 39 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
1 20 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 11 0 no 0.064 0 0
1 22 CYS QB 77 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.110 0 0
1 23 HIS QB 76 no 85.0 78.6 0.026 0.033 0.007 4 0 no 0.229 0 0
1 25 VAL QG 21 no 85.0 97.2 0.518 0.533 0.015 10 0 no 0.232 0 0
1 26 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QG 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.060 0 0
1 27 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 29 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 31 HIS QB 70 no 100.0 0.0 0.000 0.040 0.040 4 0 no 0.262 0 0
1 32 LYS QB 95 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.131 0 0
1 33 VAL QG 38 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.139 0 0
1 34 GLY QA 30 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.079 0 0
1 35 PRO QB 43 no 100.0 47.4 0.003 0.007 0.004 7 0 no 0.145 0 0
1 35 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 ASN QB 29 no 100.0 0.0 0.000 0.015 0.015 10 4 no 0.196 0 0
1 36 ASN QD 28 no 70.0 88.8 0.060 0.068 0.008 10 4 no 0.156 0 0
1 37 LEU QB 37 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.194 0 0
1 37 LEU QD 36 no 85.0 99.6 3.412 3.427 0.015 8 0 no 0.220 0 0
1 38 HIS QB 58 no 15.0 56.3 0.015 0.027 0.012 5 0 no 0.218 0 0
1 39 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 100 no 40.0 97.4 0.043 0.044 0.001 1 0 no 0.148 0 0
1 41 PHE QB 52 no 95.0 100.0 0.027 0.027 0.000 6 0 no 0.000 0 0
1 42 GLY QA 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 44 HIS QB 35 no 100.0 92.9 0.131 0.141 0.010 8 0 no 0.156 0 0
1 45 SER QB 5 no 100.0 3.5 0.001 0.018 0.017 20 4 no 0.150 0 0
1 46 GLY QA 93 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.083 0 0
1 47 GLN QB 51 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.082 0 0
1 47 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 47 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 GLU QG 92 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.171 0 0
1 50 GLY QA 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 51 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 TYR QD 57 no 70.0 65.3 0.008 0.012 0.004 5 0 no 0.196 0 0
1 51 TYR QE 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 52 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TYR QB 68 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.124 0 0
1 55 ASP QB 49 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.106 0 0
1 57 ASN QD 56 no 100.0 99.7 0.016 0.017 0.000 5 0 no 0.164 0 0
1 58 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 59 LYS QB 20 no 100.0 86.0 0.098 0.114 0.016 10 0 no 0.128 0 0
1 60 LYS QB 19 no 100.0 72.3 0.009 0.012 0.003 10 0 no 0.150 0 0
1 61 ASN QB 59 no 100.0 0.0 0.000 0.009 0.009 5 4 no 0.136 0 0
1 62 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LEU QD 6 no 100.0 99.8 1.450 1.453 0.003 18 0 no 0.094 0 0
1 64 TRP QB 33 no 100.0 54.8 0.008 0.014 0.006 8 0 no 0.100 0 0
1 65 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 67 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 ASN QB 26 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.103 0 0
1 68 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 MET QB 7 no 100.0 0.0 0.000 0.040 0.040 16 0 no 0.209 0 0
1 69 MET QG 66 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.229 0 0
1 71 GLU QG 88 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 72 TYR QB 8 no 100.0 99.9 0.159 0.159 0.000 14 0 no 0.037 0 0
1 73 LEU QB 16 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.115 0 0
1 73 LEU QD 10 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.112 0 0
1 75 ASN QB 25 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.165 0 0
1 75 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 76 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 84 LYS QE 87 no 90.0 99.9 3.646 3.648 0.002 2 0 no 0.067 0 0
1 84 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.020 0 0
1 85 MET QB 63 no 80.0 100.0 0.080 0.080 0.000 4 0 no 0.000 0 0
1 87 PHE QB 24 no 95.0 0.0 0.000 0.023 0.023 10 4 no 0.295 0 0
1 90 LEU QB 23 no 100.0 0.0 0.000 0.012 0.012 10 4 no 0.161 0 0
1 90 LEU QD 1 no 65.0 85.6 0.236 0.276 0.040 31 14 no 0.295 0 0
1 91 LYS QB 86 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.103 0 0
1 92 LYS QB 85 no 85.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
1 93 GLU QB 62 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.124 0 0
1 94 LYS QB 47 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.188 0 0
1 95 ASP QB 11 no 100.0 45.7 0.018 0.040 0.022 13 8 no 0.139 0 0
1 97 ASN QB 18 no 100.0 0.0 0.000 0.011 0.011 10 0 no 0.108 0 0
1 97 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QB 60 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.200 0 0
1 99 LEU QD 2 no 15.0 0.0 0.000 0.016 0.016 28 16 no 0.147 0 0
1 100 ILE QG 40 no 0.0 0.0 0.000 0.013 0.013 8 4 no 0.147 0 0
1 102 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.018 0 0
1 103 LEU QD 3 no 100.0 98.6 2.705 2.742 0.037 24 0 no 0.209 0 0
1 104 LYS QB 31 no 100.0 0.0 0.000 0.032 0.032 8 0 no 0.170 0 0
1 105 LYS QB 46 no 100.0 0.0 0.000 0.034 0.034 6 0 no 0.198 0 0
1 108 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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