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 |
|
|
564543 |
2m7k   |
19193 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 10
_Stereo_assign_list.Total_e_low_states 0.379
_Stereo_assign_list.Total_e_high_states 49.368
_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 LEU QB 79 no 100.0 100.0 0.303 0.303 0.000 1 0 no 0.000 0 0
1 5 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 PHE QB 57 no 100.0 96.2 0.566 0.588 0.022 2 0 no 0.176 0 0
1 7 LYS QB 77 no 40.0 96.4 0.051 0.053 0.002 1 0 no 0.059 0 0
1 7 LYS QD 76 no 100.0 99.7 0.836 0.838 0.003 1 0 no 0.071 0 0
1 7 LYS QG 75 no 70.0 99.9 0.411 0.412 0.000 1 0 no 0.030 0 0
1 8 GLU QB 26 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 10 ASP QB 40 no 100.0 99.0 0.061 0.061 0.001 3 0 no 0.036 0 0
1 11 VAL QG 56 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.061 0 0
1 12 ASN QB 25 no 100.0 94.9 0.132 0.139 0.007 4 0 no 0.072 0 0
1 13 GLY QA 39 no 100.0 100.0 1.328 1.328 0.001 3 0 no 0.045 0 0
1 14 ASP QB 24 no 100.0 98.5 0.374 0.380 0.006 4 0 no 0.072 0 0
1 15 GLY QA 23 no 100.0 72.0 0.027 0.038 0.011 4 0 no 0.135 0 0
1 17 VAL QG 22 no 80.0 72.1 0.002 0.002 0.001 4 0 no 0.064 0 0
1 18 SER QB 2 no 100.0 97.9 6.571 6.713 0.142 8 2 no 0.438 0 0
1 19 TYR QB 21 no 100.0 89.2 0.011 0.012 0.001 4 0 no 0.097 0 0
1 20 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 74 no 10.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 21 GLU QB 54 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 21 GLU QG 53 no 100.0 89.9 0.005 0.005 0.001 2 0 no 0.156 0 0
1 22 VAL QG 1 no 100.0 99.0 1.687 1.704 0.016 8 1 no 0.150 0 0
1 23 LYS QB 38 no 100.0 99.6 1.507 1.513 0.006 3 0 no 0.118 0 0
1 23 LYS QD 73 no 80.0 99.3 0.416 0.418 0.003 1 0 no 0.152 0 0
1 23 LYS QE 72 no 90.0 100.0 1.298 1.299 0.000 1 0 no 0.035 0 0
1 23 LYS QG 52 no 90.0 97.1 0.107 0.110 0.003 2 0 no 0.097 0 0
1 25 PHE QB 11 no 100.0 99.8 0.475 0.476 0.001 5 0 no 0.044 0 0
1 26 VAL QG 10 no 100.0 100.0 0.023 0.023 0.000 5 0 no 0.003 0 0
1 27 SER QB 37 no 50.0 100.0 0.008 0.008 0.000 3 0 no 0.003 0 0
1 28 LYS QB 36 no 100.0 99.9 2.770 2.772 0.002 3 0 no 0.073 0 0
1 28 LYS QD 71 no 70.0 99.9 0.445 0.445 0.000 1 0 no 0.030 0 0
1 28 LYS QG 70 no 40.0 91.2 0.015 0.016 0.001 1 0 no 0.063 0 0
1 29 LYS QB 35 no 100.0 100.0 1.680 1.680 0.000 3 0 no 0.000 0 0
1 29 LYS QD 69 no 100.0 99.9 1.463 1.464 0.001 1 0 no 0.036 0 0
1 29 LYS QG 51 no 90.0 99.8 0.207 0.208 0.000 2 0 no 0.058 0 0
1 30 ARG QB 20 no 100.0 99.2 0.337 0.340 0.003 4 0 no 0.081 0 0
1 30 ARG QD 68 no 90.0 99.5 0.644 0.647 0.003 1 0 no 0.120 0 0
1 30 ARG QG 34 no 10.0 70.9 0.026 0.037 0.011 3 0 no 0.203 0 0
1 33 LYS QB 50 no 60.0 83.4 0.042 0.050 0.008 2 0 no 0.150 0 0
1 33 LYS QD 67 no 60.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 33 LYS QE 66 no 40.0 100.0 0.083 0.083 0.000 1 0 no 0.000 0 0
1 33 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QB 19 no 100.0 98.9 3.042 3.077 0.035 4 0 no 0.233 0 0
1 35 GLU QB 33 no 20.0 96.5 0.021 0.022 0.001 3 0 no 0.087 0 0
1 35 GLU QG 65 no 70.0 100.0 0.093 0.093 0.000 1 0 no 0.000 0 0
1 36 GLN QB 9 no 100.0 99.8 0.501 0.502 0.001 5 0 no 0.088 0 0
1 36 GLN QG 48 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.094 0 0
1 37 LEU QB 18 no 60.0 99.4 0.132 0.133 0.001 4 0 no 0.054 0 0
1 38 LEU QB 8 no 100.0 99.9 2.455 2.456 0.001 5 0 no 0.055 0 0
1 38 LEU QD 3 no 100.0 100.0 4.093 4.093 0.000 6 0 no 0.029 0 0
1 39 GLN QB 7 no 100.0 100.0 0.233 0.233 0.000 5 0 no 0.000 0 0
1 39 GLN QG 64 no 60.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
1 40 LEU QB 6 no 20.0 69.6 0.000 0.000 0.000 5 0 no 0.017 0 0
1 40 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PHE QB 5 no 100.0 100.0 0.732 0.732 0.000 5 0 no 0.038 0 0
1 43 LYS QB 17 no 100.0 99.9 0.412 0.413 0.000 4 0 no 0.031 0 0
1 44 SER QB 32 no 100.0 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0
1 46 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 45 no 100.0 99.9 0.042 0.042 0.000 2 0 no 0.009 0 0
1 49 GLY QA 31 no 100.0 100.0 0.349 0.349 0.000 3 0 no 0.021 0 0
1 50 ASN QB 16 no 100.0 99.9 0.482 0.483 0.001 4 0 no 0.028 0 0
1 51 GLY QA 15 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.054 0 0
1 52 GLU QB 12 no 100.0 97.9 0.154 0.157 0.003 5 1 no 0.076 0 0
1 52 GLU QG 41 no 100.0 92.4 0.384 0.416 0.032 3 1 no 0.200 0 0
1 54 ASP QB 4 no 100.0 98.4 1.158 1.176 0.019 5 0 no 0.114 0 0
1 55 GLN QB 30 no 100.0 99.7 0.290 0.291 0.001 3 0 no 0.053 0 0
1 55 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 ASN QB 14 no 70.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 57 GLU QB 44 no 100.0 100.0 0.192 0.192 0.000 2 0 no 0.000 0 0
1 57 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 LYS QB 28 no 100.0 100.0 1.162 1.162 0.000 3 0 no 0.000 0 0
1 60 LYS QD 61 no 50.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
1 60 LYS QG 60 no 40.0 99.9 0.001 0.001 0.000 1 0 no 0.004 0 0
1 61 PHE QB 27 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.040 0 0
1 61 PHE QE 80 no 100.0 99.9 8.960 8.971 0.011 1 1 no 0.150 0 0
1 62 TYR QB 43 no 10.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 63 GLY QA 13 no 100.0 66.0 0.014 0.021 0.007 4 0 no 0.102 0 0
1 64 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLN QB 59 no 70.0 83.6 0.004 0.004 0.001 1 0 no 0.062 0 0
1 66 GLN QG 58 no 10.0 100.0 0.024 0.024 0.000 1 0 no 0.001 0 0
stop_
save_
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