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 |
|
|
596272 |
2n7s   |
25819 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.057
_Stereo_assign_list.Total_e_high_states 31.439
_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 2 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 49 no 70.0 100.0 0.835 0.835 0.000 3 0 no 0.066 0 0
1 6 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 SER QB 31 no 95.0 99.7 0.911 0.913 0.002 4 0 no 0.103 0 0
1 9 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 VAL QG 11 no 100.0 100.0 0.753 0.753 0.000 6 0 no 0.030 0 0
1 12 PRO QB 81 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 71 no 35.0 100.0 0.290 0.290 0.000 2 0 no 0.000 0 0
1 19 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 29 no 100.0 100.0 1.894 1.894 0.000 4 0 no 0.024 0 0
1 21 LEU QB 45 no 5.0 99.4 0.000 0.000 0.000 3 0 no 0.006 0 0
1 21 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QE 28 no 100.0 100.0 2.220 2.220 0.000 4 0 no 0.017 0 0
1 23 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 ASN QB 34 no 75.0 99.6 0.285 0.287 0.001 4 1 no 0.075 0 0
1 24 ASN QD 20 no 85.0 100.0 1.143 1.143 0.000 5 2 no 0.066 0 0
1 25 PHE QB 18 no 50.0 99.9 0.169 0.169 0.000 5 0 no 0.047 0 0
1 26 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QE 85 no 15.0 100.0 0.100 0.100 0.000 1 1 no 0.000 0 0
1 29 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PHE QB 1 no 100.0 100.0 1.071 1.071 0.000 10 1 no 0.072 0 0
1 33 ASP QB 19 no 20.0 100.0 0.074 0.074 0.000 5 1 no 0.013 0 0
1 34 ASN QB 66 no 80.0 98.3 0.044 0.044 0.001 2 0 no 0.058 0 0
1 34 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ASN QD 27 no 25.0 87.0 0.002 0.002 0.000 4 0 no 0.058 0 0
1 37 SER QB 17 no 100.0 100.0 1.247 1.247 0.000 5 0 no 0.028 0 0
1 38 ASP QB 14 no 75.0 96.3 0.240 0.249 0.009 6 1 no 0.212 0 0
1 41 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QE 54 no 95.0 98.2 0.070 0.071 0.001 3 1 no 0.088 0 0
1 42 GLN QG 33 no 95.0 99.9 0.611 0.611 0.000 4 1 no 0.062 0 0
1 43 VAL QG 76 no 80.0 100.0 0.612 0.612 0.000 1 0 no 0.054 0 0
1 46 ASP QB 43 no 15.0 100.0 0.043 0.043 0.000 3 0 no 0.000 0 0
1 47 SER QB 42 no 85.0 100.0 0.371 0.372 0.000 3 0 no 0.035 0 0
1 48 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 ASN QD 63 no 30.0 100.0 0.060 0.060 0.000 2 0 no 0.000 0 0
1 51 ASP QB 40 no 80.0 100.0 0.072 0.072 0.000 3 0 no 0.000 0 0
1 53 LEU QB 13 no 80.0 99.4 0.537 0.540 0.003 6 1 no 0.194 0 0
1 53 LEU QD 10 no 55.0 99.5 0.320 0.322 0.002 6 0 no 0.127 0 0
1 54 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 SER QB 39 no 45.0 100.0 0.101 0.101 0.000 3 0 no 0.000 0 0
1 57 ASN QB 3 no 60.0 99.6 0.159 0.160 0.001 8 2 no 0.064 0 0
1 57 ASN QD 36 no 75.0 98.1 0.101 0.103 0.002 4 3 no 0.100 0 0
1 59 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 38 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 SER QB 25 no 80.0 100.0 0.436 0.436 0.000 4 0 no 0.015 0 0
1 62 HIS QB 61 no 70.0 99.7 0.236 0.236 0.001 2 0 no 0.099 0 0
1 63 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 64 LEU QB 2 no 85.0 99.9 1.562 1.563 0.002 9 1 no 0.135 0 0
1 64 LEU QD 5 no 95.0 99.9 3.536 3.538 0.002 7 1 no 0.100 0 0
1 66 SER QB 9 no 90.0 100.0 0.263 0.263 0.000 6 0 no 0.009 0 0
1 68 LEU QB 53 no 75.0 99.8 1.138 1.140 0.002 3 1 no 0.194 0 0
1 68 LEU QD 75 no 70.0 97.6 0.023 0.023 0.001 1 0 no 0.106 0 0
1 69 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 69 ASN QD 32 no 70.0 99.8 0.541 0.542 0.001 4 1 no 0.142 0 0
1 70 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 70 GLN QG 51 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.013 0 0
1 71 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 72 ASN QB 12 no 70.0 93.0 0.093 0.099 0.007 6 1 no 0.207 0 0
1 72 ASN QD 55 no 100.0 100.0 0.002 0.002 0.000 3 2 no 0.120 0 0
1 73 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 37 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.070 0 0
1 74 LYS QD 74 no 85.0 100.0 0.984 0.984 0.000 1 0 no 0.010 0 0
1 75 VAL QG 8 no 95.0 100.0 0.413 0.413 0.000 6 0 no 0.028 0 0
1 78 SER QB 4 no 15.0 97.9 0.058 0.059 0.001 7 1 no 0.059 0 0
1 81 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ILE QG 57 no 30.0 98.7 0.301 0.305 0.004 2 0 no 0.155 0 0
1 83 GLN QB 6 no 100.0 100.0 0.893 0.893 0.000 7 2 no 0.044 0 0
1 83 GLN QE 35 no 40.0 100.0 0.026 0.026 0.000 4 3 no 0.000 0 0
1 84 GLY QA 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 85 SER QB 56 no 100.0 100.0 0.766 0.766 0.000 2 0 no 0.028 0 0
1 87 ASP QB 24 no 100.0 99.9 2.766 2.769 0.003 4 0 no 0.101 0 0
1 88 PHE QB 23 no 30.0 88.5 0.010 0.012 0.001 4 0 no 0.072 0 0
1 89 LYS QB 22 no 100.0 96.7 0.145 0.150 0.005 4 0 no 0.222 0 0
1 89 LYS QD 50 no 100.0 99.9 2.857 2.860 0.003 3 1 no 0.120 0 0
1 90 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 92 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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