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 |
|
|
537629 |
2laa   |
17518 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2laa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_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 1.123
_Stereo_assign_list.Total_e_high_states 5.653
_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 ASN QB 4 no 95.0 0.0 0.000 0.074 0.074 22 8 no 0.349 0 0
1 5 ASN QD 6 no 100.0 0.0 0.000 0.003 0.003 20 8 no 0.133 0 0
1 6 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 7 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 9 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 10 TYR QB 27 no 100.0 0.0 0.000 0.021 0.021 12 4 no 0.160 0 0
1 11 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 13 LYS QD 54 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.077 0 0
1 13 LYS QE 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.030 0 0
1 13 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 PHE QB 14 no 95.0 0.0 0.000 0.005 0.005 16 8 no 0.130 0 0
1 16 ASN QB 104 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.152 0 0
1 16 ASN QD 90 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.268 0 0
1 18 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 18 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 TYR QB 19 no 10.0 0.0 0.000 0.010 0.010 14 4 no 0.116 0 0
1 20 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 HIS QB 1 no 95.0 90.9 0.178 0.196 0.018 25 8 no 0.239 0 0
1 22 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.061 0 0
1 23 ARG QB 5 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.100 0 0
1 23 ARG QD 66 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 23 ARG QG 22 no 100.0 0.0 0.000 0.057 0.057 12 0 no 0.453 0 0
1 24 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 PRO QG 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 26 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 53 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.205 0 0
1 28 SER QB 88 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.151 0 0
1 29 TRP QB 74 no 100.0 73.0 0.110 0.151 0.041 5 0 no 0.265 0 0
1 33 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.081 0 0
1 33 PRO QG 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 GLY QA 2 no 100.0 89.7 0.050 0.056 0.006 23 8 no 0.137 0 0
1 35 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 37 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 MET QG 31 no 0.0 0.0 0.000 0.005 0.005 10 0 no 0.149 0 0
1 38 GLN QB 50 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.123 0 0
1 38 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.057 0 0
1 38 GLN QG 65 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 39 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 41 GLU QG 49 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.133 0 0
1 42 ILE QG 10 no 100.0 0.0 0.000 0.009 0.009 16 4 no 0.133 0 0
1 44 GLY QA 48 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.053 0 0
1 47 LYS QB 23 no 100.0 0.0 0.000 0.022 0.022 12 4 no 0.196 0 0
1 47 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 47 LYS QE 7 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.146 0 0
1 47 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.041 0 0
1 48 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 51 ASP QB 30 no 95.0 0.0 0.000 0.064 0.064 10 0 no 0.213 0 0
1 52 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 53 GLY QA 85 no 100.0 0.0 0.000 0.032 0.032 4 0 no 0.401 0 0
1 54 SER QB 84 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.165 0 0
1 56 SER QB 42 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.118 0 0
1 57 GLN QB 18 no 100.0 88.3 0.841 0.951 0.111 14 4 no 0.413 0 0
1 57 GLN QE 46 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.057 0 0
1 58 LEU QB 9 no 100.0 0.0 0.000 0.065 0.065 16 4 no 0.314 0 0
1 58 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 62 PHE QB 83 no 100.0 0.0 0.000 0.052 0.052 4 0 no 0.312 0 0
1 63 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 64 ASP QB 36 no 100.0 0.0 0.000 0.026 0.026 10 4 no 0.192 0 0
1 65 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 66 ASN QB 35 no 35.0 51.7 0.044 0.086 0.041 10 4 no 0.294 0 0
1 66 ASN QD 73 no 100.0 99.3 2.077 2.093 0.015 5 0 no 0.442 0 0
1 67 ASN QB 63 no 100.0 87.1 0.150 0.172 0.022 6 0 no 0.201 0 0
1 67 ASN QD 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 68 ASN QB 55 no 100.0 74.4 0.162 0.218 0.056 7 0 no 0.296 0 0
1 68 ASN QD 69 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.088 0 0
1 70 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 ASN QB 11 no 100.0 0.0 0.000 0.022 0.022 16 8 no 0.203 0 0
1 72 ASN QD 8 no 100.0 98.8 0.718 0.727 0.009 17 4 no 0.157 0 0
1 73 ASN QB 81 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.130 0 0
1 75 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 76 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 ASN QD 21 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.103 0 0
1 77 TYR QB 80 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.289 0 0
1 78 SER QB 79 no 100.0 0.0 0.000 0.068 0.068 4 0 no 0.594 0 4
1 79 PHE QB 17 no 100.0 83.6 0.085 0.102 0.017 15 8 no 0.211 0 0
1 80 SER QB 60 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.207 0 0
1 82 GLY QA 78 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.096 0 0
1 84 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.068 0 0
1 86 TYR QB 95 no 100.0 86.4 0.113 0.131 0.018 3 0 no 0.168 0 0
1 88 PRO QB 77 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.249 0 0
1 88 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLY QA 34 no 100.0 0.0 0.000 0.014 0.014 10 4 no 0.183 0 0
1 90 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 91 SER QB 58 no 95.0 0.0 0.000 0.019 0.019 6 0 no 0.282 0 0
1 92 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 93 ASN QD 33 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.216 0 0
1 95 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.076 0 0
1 102 PRO QB 56 no 100.0 0.0 0.000 0.031 0.031 6 0 no 0.217 0 0
1 102 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 102 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
stop_
save_
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