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 |
|
|
531764 |
2lel   |
17716 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lel
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 0.615
_Stereo_assign_list.Total_e_high_states 80.625
_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 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QB 16 no 100.0 97.6 0.399 0.409 0.010 17 7 no 0.235 0 0
1 8 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 8 LYS QG 9 no 100.0 97.7 3.104 3.177 0.073 20 8 no 0.387 0 0
1 10 TYR QB 13 no 65.0 88.7 0.016 0.019 0.002 17 0 no 0.104 0 0
1 11 ASP QB 21 no 100.0 96.3 0.451 0.469 0.017 15 5 no 0.194 0 0
1 12 LEU QB 6 no 100.0 99.8 0.613 0.614 0.001 22 7 no 0.070 0 0
1 12 LEU QD 1 no 100.0 98.6 8.485 8.602 0.117 53 17 no 0.346 0 0
1 13 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 GLN QE 68 no 75.0 100.0 0.766 0.766 0.000 5 4 no 0.009 0 0
1 13 GLN QG 30 no 10.0 62.4 0.004 0.006 0.002 14 8 no 0.145 0 0
1 14 ASP QB 54 no 60.0 59.4 0.000 0.000 0.000 8 0 no 0.028 0 0
1 15 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 SER QB 33 no 100.0 100.0 0.000 0.000 0.000 13 3 no 0.038 0 0
1 17 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 17 LYS QG 48 no 65.0 86.8 0.040 0.046 0.006 9 0 no 0.143 0 0
1 18 VAL QG 2 no 100.0 99.7 27.236 27.309 0.073 42 12 no 0.277 0 0
1 20 VAL QG 3 no 100.0 99.6 15.099 15.154 0.055 27 6 no 0.302 0 0
1 21 PHE QB 35 no 100.0 99.3 0.002 0.002 0.000 12 0 no 0.092 0 0
1 23 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 GLY QA 66 no 100.0 98.4 0.004 0.004 0.000 6 2 no 0.155 0 0
1 25 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 25 LYS QD 61 no 45.0 98.3 0.021 0.021 0.000 7 4 no 0.051 0 0
1 25 LYS QG 39 no 45.0 88.7 0.032 0.036 0.004 11 4 no 0.156 0 0
1 26 MET QB 19 no 95.0 94.5 0.003 0.003 0.000 16 6 no 0.037 0 0
1 26 MET QG 8 no 100.0 86.9 0.398 0.458 0.060 20 8 no 0.303 0 0
1 27 GLY QA 63 no 100.0 100.0 0.010 0.010 0.000 6 0 no 0.184 0 0
1 28 MET QB 37 no 65.0 100.0 0.021 0.021 0.000 12 4 no 0.000 0 0
1 28 MET QG 12 no 85.0 98.7 0.258 0.262 0.004 18 9 no 0.181 0 0
1 30 ASN QB 17 no 80.0 99.4 0.251 0.253 0.001 17 11 no 0.081 0 0
1 30 ASN QD 26 no 100.0 100.0 0.496 0.496 0.000 15 10 no 0.012 0 0
1 31 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 31 LYS QG 29 no 60.0 98.4 0.073 0.074 0.001 14 4 no 0.054 0 0
1 32 PHE QB 41 no 5.0 49.9 0.000 0.000 0.000 10 0 no 0.029 0 0
1 33 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LYS QB 11 no 95.0 99.9 0.189 0.189 0.000 18 8 no 0.040 0 0
1 34 LYS QG 22 no 15.0 100.0 0.001 0.001 0.000 15 6 no 0.000 0 0
1 36 MET QB 24 no 100.0 99.7 0.809 0.811 0.002 15 7 no 0.109 0 0
1 36 MET QG 25 no 55.0 94.2 0.050 0.053 0.003 15 8 no 0.199 0 0
1 37 ASN QD 55 no 100.0 100.0 0.003 0.003 0.000 8 2 no 0.111 0 0
1 38 MET QB 23 no 5.0 100.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 39 PRO QB 50 no 35.0 98.3 0.014 0.014 0.000 9 4 no 0.050 0 0
1 39 PRO QD 4 no 100.0 98.5 1.812 1.841 0.029 27 12 no 0.259 0 0
1 40 GLU QB 56 no 30.0 95.3 0.009 0.009 0.000 8 4 no 0.058 0 0
1 40 GLU QG 46 no 85.0 95.6 0.094 0.099 0.004 10 4 no 0.122 0 0
1 41 GLY QA 47 no 100.0 98.5 0.354 0.360 0.005 9 0 no 0.163 0 0
1 42 LYS QB 32 no 100.0 96.3 1.456 1.512 0.055 13 2 no 0.259 0 0
1 43 VAL QG 15 no 100.0 100.0 13.266 13.269 0.003 17 5 no 0.148 0 0
1 44 MET QB 34 no 95.0 98.6 0.756 0.767 0.011 13 5 no 0.191 0 0
1 44 MET QG 40 no 5.0 100.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 45 GLU QB 45 no 85.0 100.0 0.001 0.001 0.000 10 4 no 0.000 0 0
1 45 GLU QG 20 no 15.0 61.0 0.002 0.003 0.001 16 8 no 0.161 0 0
1 47 ARG QB 44 no 5.0 99.6 0.017 0.017 0.000 10 3 no 0.029 0 0
1 47 ARG QG 65 no 35.0 100.0 0.015 0.015 0.000 6 2 no 0.009 0 0
1 48 ASP QB 52 no 10.0 99.1 0.000 0.000 0.000 8 0 no 0.009 0 0
1 49 GLY QA 60 no 45.0 100.0 0.065 0.065 0.000 7 4 no 0.007 0 0
1 51 LYS QB 49 no 95.0 99.2 0.248 0.250 0.002 9 2 no 0.148 0 0
1 51 LYS QG 43 no 95.0 100.0 0.749 0.749 0.000 10 2 no 0.037 0 0
1 52 ILE QG 31 no 80.0 94.0 0.037 0.039 0.002 13 1 no 0.277 0 0
1 53 ILE QG 42 no 65.0 69.9 0.030 0.044 0.013 10 1 no 0.251 0 0
1 54 MET QB 14 no 100.0 100.0 0.607 0.607 0.000 17 4 no 0.038 0 0
1 54 MET QG 7 no 100.0 97.8 0.222 0.227 0.005 20 4 no 0.116 0 0
1 55 LYS QB 18 no 90.0 90.5 0.067 0.074 0.007 16 4 no 0.164 0 0
1 55 LYS QG 28 no 70.0 78.0 0.032 0.041 0.009 14 4 no 0.169 0 0
1 56 GLY QA 5 no 95.0 75.7 0.092 0.121 0.029 23 12 no 0.228 0 0
1 57 ASN QB 27 no 100.0 99.9 0.453 0.453 0.001 14 4 no 0.066 0 0
1 57 ASN QD 10 no 100.0 99.7 0.738 0.740 0.002 19 4 no 0.069 0 0
1 58 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 58 GLU QG 64 no 60.0 98.5 0.033 0.034 0.001 6 2 no 0.065 0 0
1 59 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.006 0 0
1 60 PHE QB 67 no 50.0 81.4 0.003 0.004 0.001 5 0 no 0.092 0 0
1 61 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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