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 |
|
|
529093 |
2lex   |
17732 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lex
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.8
_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 0.042
_Stereo_assign_list.Total_e_high_states 98.067
_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 17 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 18 ASP QB 72 no 10.0 63.6 0.001 0.002 0.001 2 0 no 0.096 0 0
1 20 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TYR QB 15 no 50.0 99.2 0.129 0.130 0.001 8 0 no 0.061 0 0
1 23 TRP QB 27 no 45.0 100.0 0.045 0.045 0.000 6 1 no 0.000 0 0
1 24 ARG QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 24 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 25 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 26 TYR QB 68 no 15.0 100.0 0.027 0.027 0.000 2 0 no 0.000 0 0
1 27 GLY QA 26 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.109 0 0
1 28 GLN QG 67 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 29 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 30 VAL QG 32 no 100.0 100.0 2.230 2.230 0.000 5 0 no 0.045 0 0
1 31 VAL QG 10 no 100.0 100.0 10.308 10.308 0.000 10 2 no 0.026 0 0
1 32 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 33 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QB 33 no 100.0 100.0 1.638 1.638 0.000 5 2 no 0.007 0 0
1 35 PRO QB 63 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.098 0 0
1 35 PRO QD 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 36 TYR QB 31 no 55.0 98.5 0.009 0.010 0.000 5 0 no 0.031 0 0
1 37 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 39 SER QB 20 no 100.0 100.0 2.508 2.508 0.000 7 0 no 0.020 0 0
1 40 TYR QB 62 no 10.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 41 TYR QB 7 no 95.0 99.4 0.322 0.323 0.002 11 1 no 0.109 0 0
1 43 CYS QB 4 no 100.0 100.0 0.372 0.372 0.000 15 4 no 0.022 0 0
1 47 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 CYS QB 6 no 75.0 98.3 0.122 0.124 0.002 11 0 no 0.073 0 0
1 50 VAL QG 1 no 100.0 100.0 27.897 27.899 0.002 43 9 no 0.057 0 0
1 51 ARG QB 86 no 85.0 100.0 0.116 0.116 0.000 1 0 no 0.010 0 0
1 51 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 52 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 52 LYS QD 17 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.055 0 0
1 52 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.065 0 0
1 54 VAL QG 2 no 100.0 100.0 13.980 13.981 0.001 21 5 no 0.055 0 0
1 56 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 61 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 3 no 100.0 100.0 2.680 2.680 0.000 18 3 no 0.021 0 0
1 65 VAL QG 9 no 100.0 100.0 5.878 5.880 0.001 10 0 no 0.047 0 0
1 68 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 GLU QB 56 no 50.0 99.9 0.085 0.086 0.000 2 0 no 0.017 0 0
1 70 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 71 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 71 LYS QG 55 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 72 HIS QB 13 no 85.0 100.0 0.205 0.205 0.000 9 2 no 0.021 0 0
1 74 HIS QB 39 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.099 0 0
1 75 ASP QB 54 no 60.0 97.6 0.065 0.067 0.002 2 0 no 0.114 0 0
1 76 LEU QB 44 no 85.0 99.2 0.219 0.221 0.002 4 4 no 0.111 0 0
1 76 LEU QD 14 no 95.0 0.0 0.000 0.002 0.002 8 0 no 0.114 0 0
1 77 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 77 PRO QD 11 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.111 0 0
2 3 DC Q2' 19 no 100.0 100.0 1.576 1.576 0.001 7 0 no 0.051 0 0
2 3 DC Q4 49 no 100.0 100.0 1.870 1.870 0.000 3 0 no 0.017 0 0
2 4 DC Q2' 8 no 85.0 100.0 0.316 0.316 0.000 10 0 no 0.027 0 0
2 4 DC Q4 48 no 100.0 100.0 1.825 1.825 0.000 3 0 no 0.000 0 0
2 5 DT Q2' 24 no 100.0 99.9 0.020 0.020 0.000 6 0 no 0.020 0 0
2 6 DT Q2' 23 no 90.0 99.6 0.449 0.451 0.002 6 0 no 0.057 0 0
2 7 DT Q2' 38 no 100.0 100.0 0.075 0.075 0.000 4 0 no 0.000 0 0
2 8 DG Q2' 47 no 100.0 99.9 0.933 0.933 0.001 3 0 no 0.047 0 0
2 8 DG Q2 84 no 100.0 100.0 2.033 2.033 0.000 1 0 no 0.020 0 0
2 9 DA Q2' 37 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
2 9 DA Q6 83 yes 100.0 100.0 2.100 2.100 0.000 1 0 no 0.059 0 0
2 10 DC Q2' 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.039 0 0
2 10 DC Q4 36 no 100.0 100.0 2.073 2.073 0.000 4 0 no 0.034 0 0
2 11 DC Q2' 30 no 85.0 99.9 0.079 0.079 0.000 5 0 no 0.027 0 0
2 11 DC Q4 29 no 100.0 100.0 3.040 3.041 0.000 5 0 no 0.025 0 0
2 12 DA Q2' 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
2 12 DA Q6 82 yes 100.0 100.0 2.592 2.592 0.000 1 0 no 0.019 0 0
3 5 DT Q2' 28 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.035 0 0
3 6 DG Q2 81 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.077 0 0
3 7 DG Q2' 12 no 100.0 99.9 0.243 0.243 0.000 9 0 no 0.045 0 0
3 7 DG Q2 80 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.110 0 0
3 8 DT Q2' 5 no 95.0 99.9 0.354 0.354 0.000 11 0 no 0.042 0 0
3 9 DC Q2' 21 no 100.0 99.7 0.044 0.044 0.000 6 0 no 0.045 0 0
3 9 DC Q4 18 no 100.0 100.0 1.153 1.153 0.000 7 0 no 0.053 0 0
3 10 DA Q2' 35 no 100.0 99.8 0.566 0.567 0.001 4 0 no 0.103 0 0
3 10 DA Q6 79 yes 100.0 100.0 1.115 1.115 0.000 1 0 no 0.000 0 0
3 11 DA Q2' 46 no 100.0 100.0 0.323 0.323 0.000 3 0 no 0.020 0 0
3 11 DA Q6 78 yes 100.0 100.0 0.711 0.711 0.000 1 0 no 0.007 0 0
3 12 DA Q2' 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
3 12 DA Q6 77 yes 100.0 100.0 2.043 2.043 0.000 1 0 no 0.009 0 0
3 13 DG Q2' 45 no 100.0 100.0 1.296 1.296 0.000 3 0 no 0.009 0 0
3 13 DG Q2 76 no 100.0 100.0 0.718 0.718 0.000 1 0 no 0.000 0 0
3 14 DG Q2' 51 no 100.0 100.0 0.417 0.417 0.000 2 0 no 0.016 0 0
3 14 DG Q2 75 no 100.0 100.0 1.210 1.210 0.000 1 0 no 0.000 0 0
stop_
save_
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