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 |
|
|
596318 |
2n2e   |
25194 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 32.9
_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 0.164
_Stereo_assign_list.Total_e_high_states 75.717
_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 ASN QD 20 no 100.0 99.6 2.081 2.090 0.008 8 0 no 0.085 0 0
1 3 PHE QB 47 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.081 0 0
1 6 ASP QB 8 yes 95.0 99.6 0.603 0.605 0.002 11 1 no 0.078 0 0
1 8 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 9 ASP QB 40 yes 95.0 99.9 1.124 1.125 0.001 5 0 no 0.072 0 0
1 12 LYS QB 42 yes 100.0 99.9 3.782 3.785 0.003 5 1 no 0.073 0 0
1 12 LYS QG 12 yes 100.0 99.9 3.942 3.946 0.004 9 0 no 0.074 0 0
1 14 ASP QB 69 no 40.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 15 TYR QB 19 yes 100.0 99.9 4.150 4.153 0.003 8 0 no 0.082 0 0
1 16 MET QB 28 yes 100.0 100.0 1.272 1.272 0.000 7 2 no 0.049 0 0
1 16 MET QG 27 yes 100.0 99.6 0.404 0.406 0.002 7 0 no 0.074 0 0
1 17 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 18 ASN QB 48 no 100.0 93.2 0.002 0.003 0.000 4 1 no 0.088 0 0
1 18 ASN QD 3 no 100.0 99.4 2.017 2.028 0.011 19 3 no 0.102 0 0
1 19 ILE QG 35 yes 100.0 100.0 3.776 3.777 0.001 6 0 no 0.067 0 0
1 20 TYR QB 53 no 25.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 21 SER QB 34 yes 100.0 99.9 1.920 1.923 0.003 6 0 no 0.073 0 0
1 23 SER QB 76 no 65.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 24 ASP QB 67 no 65.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 27 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 28 SER QB 17 yes 100.0 99.5 0.581 0.583 0.003 8 0 no 0.078 0 0
1 32 LEU QB 16 yes 100.0 100.0 3.610 3.612 0.002 8 0 no 0.068 0 0
1 33 GLY QA 9 no 100.0 99.9 1.337 1.338 0.001 10 0 no 0.086 0 0
1 34 GLU QB 52 no 100.0 100.0 0.018 0.018 0.000 3 0 no 0.171 0 0
1 37 ASP QB 33 no 30.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 39 LEU QB 66 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 41 GLU QB 39 yes 100.0 98.7 0.102 0.103 0.001 5 0 no 0.070 0 0
1 42 VAL QG 6 no 100.0 0.0 0.000 0.004 0.004 14 0 no 0.089 0 0
1 43 ARG QB 65 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 4 no 100.0 0.0 0.000 0.033 0.033 16 2 no 0.077 0 0
1 45 PHE QB 11 no 100.0 100.0 6.149 6.151 0.002 10 1 no 0.075 0 0
1 47 SER QB 75 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.080 0 0
1 48 VAL QG 5 no 100.0 99.8 6.773 6.790 0.017 15 1 no 0.102 0 0
1 49 SER QB 41 no 70.0 63.5 0.002 0.003 0.001 5 1 no 0.085 0 0
1 50 GLY QA 10 no 100.0 99.6 1.932 1.939 0.007 10 1 no 0.082 0 0
1 52 SER QB 64 no 35.0 4.4 0.000 0.001 0.001 2 0 no 0.061 0 0
1 54 PRO QB 63 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.061 0 0
1 54 PRO QD 15 yes 100.0 99.0 0.145 0.147 0.001 8 0 no 0.072 0 0
1 55 ARG QB 46 yes 100.0 99.8 0.626 0.627 0.001 4 0 no 0.065 0 0
1 57 GLU QB 51 no 80.0 41.2 0.001 0.002 0.001 3 0 no 0.077 0 0
1 58 TRP QB 26 yes 100.0 99.2 0.420 0.424 0.003 7 0 no 0.086 0 0
1 60 ARG QB 74 no 90.0 74.2 0.001 0.001 0.000 1 0 no 0.074 0 0
1 60 ARG QG 62 no 10.0 72.1 0.000 0.000 0.000 2 0 no 0.046 0 0
1 61 ILE QG 61 no 35.0 25.7 0.000 0.001 0.001 2 0 no 0.079 0 0
1 62 ASP QB 73 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.040 0 0
1 63 LYS QB 60 no 90.0 69.6 0.001 0.001 0.000 2 0 no 0.074 0 0
1 67 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 70 GLN QB 58 no 95.0 78.2 0.001 0.001 0.000 2 0 no 0.072 0 0
1 72 ARG QB 57 no 25.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 74 GLU QB 43 yes 100.0 100.0 0.140 0.140 0.000 5 2 no 0.031 0 0
1 75 TRP QB 14 yes 100.0 99.9 0.968 0.969 0.001 8 0 no 0.065 0 0
1 76 ASP QB 71 no 15.0 65.8 0.000 0.001 0.000 1 0 no 0.070 0 0
1 77 TYR QB 25 yes 100.0 100.0 0.795 0.795 0.000 7 0 no 0.038 0 0
1 78 GLY QA 7 no 100.0 99.7 1.179 1.183 0.003 11 1 no 0.090 0 0
1 79 GLU QG 45 no 90.0 13.6 0.000 0.000 0.000 4 0 no 0.074 0 0
1 80 ILE QG 24 yes 100.0 98.3 0.148 0.151 0.003 7 0 no 0.083 0 0
1 82 SER QB 50 no 35.0 31.0 0.000 0.001 0.001 3 0 no 0.081 0 0
1 84 ARG QB 23 yes 100.0 99.9 7.561 7.566 0.004 7 0 no 0.072 0 0
1 85 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 SER QB 22 yes 100.0 99.9 1.880 1.882 0.003 8 1 no 0.079 0 0
1 88 LEU QB 44 no 60.0 51.3 0.001 0.003 0.001 4 0 no 0.132 0 0
1 90 GLU QG 21 yes 100.0 100.0 3.295 3.296 0.001 8 1 no 0.073 0 0
1 92 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 GLU QB 13 yes 100.0 99.9 0.418 0.419 0.000 9 1 no 0.055 0 0
1 95 GLU QG 38 no 95.0 62.9 0.001 0.001 0.000 5 0 no 0.084 0 0
1 96 ILE QG 30 yes 100.0 99.9 6.557 6.561 0.003 6 0 no 0.077 0 0
1 97 ASN QD 2 no 100.0 98.9 1.015 1.026 0.011 19 0 no 0.102 0 0
1 99 ASP QB 70 no 5.0 28.8 0.000 0.000 0.000 1 0 no 0.036 0 0
1 100 PHE QB 1 no 100.0 99.9 4.077 4.082 0.005 19 0 no 0.072 0 0
1 101 LYS QB 49 no 55.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 102 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 LYS QB 55 no 25.0 99.9 0.000 0.000 0.000 2 0 no 0.003 0 0
1 105 LYS QG 37 yes 100.0 99.8 0.733 0.735 0.001 5 0 no 0.069 0 0
1 106 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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