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 |
|
|
479403 |
2rrd   |
11252 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rrd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_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 1.627
_Stereo_assign_list.Total_e_high_states 328.857
_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 16 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 MET QB 43 no 100.0 100.0 3.519 3.520 0.001 14 8 no 0.056 0 0
1 21 VAL QG 5 no 100.0 100.0 0.000 0.000 0.000 48 12 no 0.041 0 0
1 22 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 LYS QG 30 no 100.0 99.8 0.144 0.144 0.000 18 6 no 0.067 0 0
1 23 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 24 CYS QB 19 no 100.0 100.0 3.026 3.026 0.000 24 8 no 0.034 0 0
1 25 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 25 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.000 0 0
1 27 GLU QB 50 no 100.0 100.0 2.859 2.859 0.000 12 3 no 0.040 0 0
1 27 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 28 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 26 7 no 0.116 0 0
1 30 GLU QB 78 no 85.0 100.0 0.002 0.002 0.000 6 1 no 0.000 0 0
1 30 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 31 VAL QG 11 no 5.0 66.3 0.000 0.000 0.000 39 9 no 0.015 0 0
1 32 CYS QB 40 no 100.0 100.0 0.651 0.651 0.000 15 6 no 0.006 0 0
1 33 LYS QB 62 no 100.0 100.0 0.865 0.865 0.000 9 2 no 0.017 0 0
1 33 LYS QD 91 no 100.0 100.0 1.476 1.476 0.000 4 0 no 0.015 0 0
1 33 LYS QE 55 no 100.0 100.0 1.322 1.322 0.000 11 6 no 0.005 0 0
1 33 LYS QG 27 no 100.0 100.0 2.720 2.720 0.000 19 9 no 0.012 0 0
1 34 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
1 35 LEU QB 29 no 100.0 100.0 0.721 0.722 0.000 19 11 no 0.023 0 0
1 35 LEU QD 14 no 100.0 88.0 3.616 4.111 0.495 28 9 no 0.000 0 0
1 36 GLY QA 54 no 100.0 100.0 2.978 2.978 0.000 11 5 no 0.022 0 0
1 37 LYS QB 103 no 85.0 100.0 0.088 0.088 0.000 3 0 no 0.005 0 0
1 37 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 38 VAL QG 12 no 100.0 81.9 4.974 6.076 1.102 37 13 no 0.000 0 0
1 39 PHE QB 42 no 100.0 100.0 0.013 0.013 0.000 14 7 no 0.000 0 0
1 39 PHE QD 28 yes 100.0 100.0 35.445 35.445 0.000 19 10 no 0.030 0 0
1 40 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 VAL QG 7 no 100.0 100.0 5.162 5.162 0.000 46 13 no 0.000 0 0
1 42 HIS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TYR QB 65 no 100.0 100.0 5.342 5.342 0.000 8 3 no 0.013 0 0
1 43 TYR QD 35 no 100.0 100.0 37.747 37.747 0.000 17 9 no 0.022 0 0
1 43 TYR QE 71 no 100.0 100.0 8.543 8.543 0.000 7 4 no 0.012 0 0
1 44 PHE QD 77 no 100.0 100.0 9.397 9.397 0.000 6 0 no 0.000 0 0
1 44 PHE QE 95 no 100.0 100.0 8.665 8.665 0.000 4 1 no 0.004 0 0
1 45 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 46 ILE QG 21 no 100.0 100.0 0.468 0.468 0.000 22 7 no 0.019 0 0
1 47 PHE QB 26 no 100.0 100.0 2.965 2.966 0.000 19 7 no 0.035 0 0
1 47 PHE QD 32 no 100.0 100.0 16.478 16.479 0.001 17 6 no 0.046 0 0
1 47 PHE QE 24 no 100.0 100.0 54.551 54.551 0.000 21 10 no 0.042 0 0
1 48 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 26 7 no 0.000 0 0
1 52 LEU QB 82 no 100.0 100.0 1.270 1.270 0.000 6 2 no 0.011 0 0
1 52 LEU QD 49 no 100.0 100.0 1.822 1.822 0.000 12 3 no 0.000 0 0
1 53 LYS QB 89 no 65.0 100.0 0.070 0.070 0.000 4 0 no 0.000 0 0
1 53 LYS QD 83 no 65.0 100.0 0.062 0.062 0.000 5 1 no 0.001 0 0
1 53 LYS QE 63 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 53 LYS QG 31 no 100.0 100.0 3.169 3.169 0.000 18 7 no 0.011 0 0
1 54 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LEU QB 41 no 100.0 99.9 1.378 1.379 0.001 14 7 no 0.055 0 0
1 55 LEU QD 1 no 90.0 93.1 0.046 0.049 0.003 68 34 no 0.133 0 0
1 57 GLU QB 61 no 40.0 100.0 0.004 0.004 0.000 9 0 no 0.000 0 0
1 57 GLU QG 47 no 100.0 100.0 1.291 1.291 0.000 12 1 no 0.023 0 0
1 59 LEU QB 39 no 100.0 100.0 3.661 3.662 0.001 16 8 no 0.053 0 0
1 59 LEU QD 2 no 95.0 100.0 1.774 1.775 0.001 66 26 no 0.050 0 0
1 60 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 20 no 100.0 0.0 0.000 0.001 0.001 24 14 no 0.035 0 0
1 62 ASP QB 23 no 100.0 100.0 0.695 0.695 0.000 21 10 no 0.000 0 0
1 63 PRO QB 72 no 100.0 98.9 0.288 0.291 0.003 7 6 no 0.084 0 0
1 63 PRO QD 22 no 60.0 91.8 0.038 0.041 0.003 22 13 no 0.105 0 0
1 63 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 GLU QB 70 no 95.0 100.0 0.048 0.048 0.000 7 3 no 0.015 0 0
1 64 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 6 no 65.0 99.9 0.042 0.042 0.000 46 13 no 0.025 0 0
1 66 LEU QB 60 no 10.0 100.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 66 LEU QD 4 no 100.0 99.9 1.675 1.676 0.001 53 24 no 0.056 0 0
1 67 LEU QB 81 no 100.0 100.0 0.080 0.080 0.000 6 2 no 0.000 0 0
1 67 LEU QD 15 no 80.0 100.0 0.020 0.020 0.000 27 6 no 0.000 0 0
1 68 GLN QB 56 no 100.0 100.0 0.368 0.368 0.000 10 1 no 0.000 0 0
1 68 GLN QG 57 no 100.0 100.0 1.306 1.306 0.000 10 2 no 0.000 0 0
1 69 ILE QG 59 no 100.0 100.0 1.767 1.767 0.000 10 4 no 0.000 0 0
1 70 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLY QA 94 no 55.0 100.0 0.020 0.020 0.000 4 1 no 0.000 0 0
1 72 VAL QG 8 no 100.0 99.9 1.049 1.050 0.001 44 15 no 0.043 0 0
1 74 GLU QB 101 no 70.0 100.0 0.031 0.031 0.000 3 0 no 0.000 0 0
1 75 ASP QB 68 no 100.0 100.0 0.087 0.087 0.000 7 0 no 0.000 0 0
1 76 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 76 LYS QG 53 no 100.0 100.0 1.228 1.228 0.000 11 2 no 0.025 0 0
1 77 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 77 LEU QD 10 no 80.0 76.4 0.018 0.024 0.006 40 22 no 0.105 0 0
1 78 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 79 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 80 TYR QB 34 no 100.0 100.0 1.621 1.621 0.000 17 9 no 0.042 0 0
1 80 TYR QD 37 no 100.0 100.0 14.633 14.633 0.000 16 7 no 0.018 0 0
1 80 TYR QE 46 no 100.0 100.0 17.542 17.543 0.000 13 7 no 0.023 0 0
1 81 GLY QA 52 no 10.0 50.4 0.000 0.000 0.000 12 4 no 0.047 0 0
1 84 VAL QG 3 no 20.0 99.9 0.034 0.034 0.000 56 26 no 0.026 0 0
1 85 ILE QG 45 no 100.0 100.0 1.559 1.559 0.000 13 4 no 0.021 0 0
1 86 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 9 no 10.0 100.0 0.001 0.001 0.000 41 9 no 0.000 0 0
1 88 LEU QB 18 no 100.0 100.0 0.248 0.248 0.000 26 10 no 0.008 0 0
1 88 LEU QD 13 no 55.0 68.5 0.002 0.003 0.001 36 16 no 0.133 0 0
1 89 GLN QB 36 no 100.0 100.0 2.503 2.503 0.000 16 4 no 0.035 0 0
1 89 GLN QG 74 no 45.0 100.0 0.029 0.029 0.000 6 0 no 0.000 0 0
1 90 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 90 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QG 51 no 100.0 100.0 1.522 1.522 0.000 12 4 no 0.052 0 0
1 91 TYR QB 38 no 45.0 99.9 0.062 0.062 0.000 16 8 no 0.019 0 0
1 91 TYR QD 33 no 100.0 100.0 37.797 37.799 0.002 17 8 no 0.066 0 0
1 91 TYR QE 44 no 100.0 100.0 12.267 12.267 0.000 13 3 no 0.034 0 0
1 92 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLU QB 67 no 15.0 100.0 0.006 0.006 0.000 7 0 no 0.000 0 0
1 93 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 TRP QB 48 no 100.0 100.0 0.155 0.155 0.000 12 2 no 0.000 0 0
1 96 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 97 PRO QB 100 no 100.0 100.0 0.204 0.204 0.000 3 0 no 0.000 0 0
1 97 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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