NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
387184 |
1m7t   |
5308 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1m7t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 12.992
_Stereo_assign_list.Total_e_high_states 340.488
_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 VAL QG 22 no 100.0 100.0 7.427 7.428 0.001 14 7 no 0.111 0 0
1 4 GLN QE 102 no 33.3 100.0 0.248 0.248 0.000 2 2 no 0.038 0 0
1 5 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 7 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 11 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 11 PHE QD 78 no 100.0 100.0 2.154 2.154 0.000 4 3 no 0.046 0 0
1 11 PHE QE 112 no 100.0 100.0 1.253 1.253 0.000 1 1 no 0.000 0 0
1 12 GLN QE 99 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 13 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 15 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 15 no 0.000 0 0
1 16 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 GLY QA 46 no 19.0 100.0 0.006 0.006 0.000 7 0 no 0.000 0 0
1 22 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.005 0 0
1 22 LEU QD 3 no 100.0 100.0 0.633 0.633 0.000 24 10 no 0.077 0 0
1 23 VAL QG 7 no 100.0 98.2 0.267 0.272 0.005 22 11 no 0.122 0 0
1 24 VAL QG 68 no 100.0 100.0 0.485 0.485 0.000 5 2 no 0.000 0 0
1 25 VAL QG 1 no 100.0 0.0 0.000 0.708 0.708 29 12 yes 1.794 6 6
1 27 PHE QB 18 no 100.0 100.0 0.000 0.000 0.000 15 0 no 0.004 0 0
1 27 PHE QD 28 no 100.0 100.0 34.354 34.354 0.000 12 6 no 0.000 0 0
1 27 PHE QE 49 no 100.0 100.0 36.551 36.551 0.000 7 2 no 0.000 0 0
1 31 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 CYS QB 31 no 95.2 100.0 0.015 0.015 0.000 11 0 no 0.000 0 0
1 37 MET QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ILE QG 41 no 23.8 100.0 0.006 0.006 0.000 8 1 no 0.000 0 0
1 39 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QG 54 no 33.3 100.0 0.061 0.061 0.000 6 2 no 0.000 0 0
1 41 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 41 PHE QD 83 no 100.0 100.0 13.249 13.249 0.000 3 0 no 0.000 0 0
1 41 PHE QE 106 no 100.0 100.0 2.954 2.954 0.000 1 0 no 0.000 0 0
1 42 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 42 PHE QD 59 no 100.0 100.0 10.699 10.699 0.001 6 5 no 0.047 0 0
1 45 LEU QB 67 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.013 0 0
1 45 LEU QD 110 no 100.0 100.0 2.893 2.893 0.000 1 1 no 0.000 0 0
1 46 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 LYS QB 97 no 28.6 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 48 LYS QD 87 no 85.7 100.0 0.260 0.260 0.000 3 1 no 0.000 0 0
1 49 TYR QD 34 yes 100.0 100.0 35.919 35.919 0.000 10 3 no 0.014 0 0
1 49 TYR QE 43 yes 100.0 100.0 38.614 38.614 0.000 8 5 no 0.013 0 0
1 51 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 VAL QG 6 no 42.9 57.3 0.001 0.002 0.001 22 8 no 0.115 0 0
1 53 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 54 PHE QB 33 no 100.0 10.1 0.001 0.007 0.006 11 5 no 0.136 0 0
1 54 PHE QD 58 no 100.0 100.0 18.515 18.515 0.000 6 4 no 0.000 0 0
1 54 PHE QE 70 no 100.0 100.0 12.118 12.118 0.000 5 3 no 0.000 0 0
1 55 LEU QB 96 no 100.0 100.0 0.470 0.470 0.000 2 0 no 0.000 0 0
1 55 LEU QD 5 no 100.0 100.0 1.425 1.425 0.000 23 11 no 0.026 0 0
1 56 GLU QB 89 no 95.2 98.2 0.000 0.000 0.000 3 2 no 0.038 0 0
1 56 GLU QG 69 no 23.8 100.0 0.021 0.021 0.000 5 3 no 0.000 0 0
1 57 VAL QG 15 no 100.0 100.0 1.887 1.887 0.000 16 3 no 0.000 0 0
1 58 ASP QB 95 no 95.2 98.8 0.240 0.243 0.003 2 0 no 0.107 0 0
1 59 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 19 2 no 0.000 0 0
1 60 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 63 GLN QB 66 no 90.5 100.0 0.054 0.054 0.000 5 2 no 0.011 0 0
1 64 ASP QB 73 no 23.8 100.0 0.020 0.020 0.000 4 0 no 0.000 0 0
1 65 VAL QG 14 no 85.7 91.1 0.004 0.005 0.000 17 6 no 0.056 0 0
1 67 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 TYR QB 9 no 100.0 100.0 0.011 0.011 0.000 21 8 no 0.137 0 0
1 69 TYR QD 53 no 100.0 100.0 23.799 23.799 0.000 6 2 no 0.000 0 0
1 69 TYR QE 76 no 100.0 100.0 12.043 12.046 0.003 4 2 no 0.000 0 0
1 70 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ILE QG 16 no 28.6 81.8 0.004 0.005 0.001 16 6 no 0.058 0 0
1 72 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 73 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 74 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 77 LEU QB 17 no 71.4 100.0 0.004 0.004 0.000 16 13 no 0.000 0 0
1 77 LEU QD 47 no 100.0 100.0 0.159 0.159 0.000 7 1 no 0.000 0 0
1 78 LEU QB 13 yes 100.0 49.5 0.194 0.391 0.197 19 11 yes 1.206 3 3
1 78 LEU QD 8 no 81.0 97.6 0.243 0.248 0.006 22 13 no 0.225 0 0
1 79 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 79 LEU QD 11 no 95.2 100.0 0.058 0.058 0.000 20 12 no 0.000 0 0
1 80 PHE QB 2 no 100.0 94.7 0.031 0.032 0.002 25 12 no 0.114 0 0
1 80 PHE QD 10 no 85.7 83.6 33.709 40.299 6.590 21 11 yes 3.517 24 24
1 80 PHE QE 38 no 85.7 82.5 14.445 17.501 3.056 9 7 yes 3.506 6 6
1 81 LYS QB 21 no 100.0 0.0 0.000 0.007 0.007 14 6 no 0.213 0 0
1 81 LYS QG 56 no 57.1 69.2 0.002 0.003 0.001 6 4 no 0.085 0 0
1 82 ASN QB 55 no 95.2 97.5 0.041 0.042 0.001 6 4 no 0.085 0 0
1 82 ASN QD 86 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.014 0 0
1 83 GLY QA 24 yes 100.0 10.1 0.230 2.287 2.056 13 10 no 0.000 0 0
1 84 GLU QB 92 no 4.8 92.6 0.021 0.022 0.002 2 0 no 0.187 0 0
1 89 LYS QB 29 no 100.0 100.0 0.000 0.000 0.000 12 7 no 0.020 0 0
1 91 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 93 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 93 LEU QD 26 no 100.0 100.0 1.086 1.086 0.000 12 4 no 0.000 0 0
1 94 SER QB 64 no 57.1 100.0 0.197 0.197 0.000 5 1 no 0.021 0 0
1 95 LYS QG 88 no 100.0 100.0 0.861 0.861 0.000 3 2 no 0.014 0 0
1 97 GLN QB 91 no 19.0 30.4 0.000 0.000 0.000 2 0 no 0.043 0 0
1 98 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 LEU QD 23 no 100.0 100.0 0.664 0.664 0.000 13 3 no 0.000 0 0
1 99 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 LYS QD 104 no 4.8 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 99 LYS QG 65 no 100.0 100.0 0.681 0.681 0.000 5 2 no 0.007 0 0
1 100 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 PHE QD 37 no 100.0 100.0 11.906 11.906 0.000 9 6 no 0.000 0 0
1 102 LEU QB 60 no 38.1 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 102 LEU QD 19 no 100.0 86.8 2.245 2.586 0.341 15 7 no 0.000 0 0
1 103 ASP QB 36 no 100.0 100.0 0.374 0.374 0.000 9 0 no 0.000 0 0
1 105 ASN QB 20 no 9.5 100.0 0.002 0.002 0.000 15 9 no 0.000 0 0
1 105 ASN QD 101 no 85.7 100.0 0.028 0.028 0.000 2 1 no 0.000 0 0
1 106 LEU QB 32 no 100.0 99.8 1.593 1.596 0.003 11 3 no 0.122 0 0
1 106 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 107 VAL QG 48 no 42.9 100.0 0.046 0.046 0.000 7 2 no 0.000 0 0
stop_
save_
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