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 |
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383624 |
1k1z   |
5179 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k1z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 11.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.618
_Stereo_assign_list.Total_e_high_states 34.014
_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 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 10 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 12 LEU QB 45 no 100.0 100.0 0.430 0.430 0.000 11 8 no 0.000 0 0
1 12 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 13 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 13 PRO QD 15 no 100.0 100.0 0.000 0.000 0.000 16 9 no 0.000 0 0
1 14 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 14 LYS QD 85 no 100.0 95.1 0.001 0.002 0.000 4 3 no 0.039 0 0
1 14 LYS QG 48 no 100.0 99.1 0.179 0.180 0.002 10 2 no 0.039 0 0
1 15 MET QB 22 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 15 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 16 GLU QB 7 yes 100.0 100.0 0.669 0.669 0.000 18 6 no 0.000 0 0
1 16 GLU QG 50 no 100.0 100.0 0.028 0.028 0.000 10 5 no 0.000 0 0
1 17 VAL QG 6 yes 100.0 100.0 1.626 1.626 0.000 18 3 no 0.009 0 0
1 18 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 GLN QB 58 no 100.0 100.0 0.027 0.027 0.000 8 2 no 0.000 0 0
1 19 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 19 GLN QG 79 no 100.0 100.0 0.007 0.007 0.000 5 2 no 0.000 0 0
1 20 GLU QB 93 no 100.0 100.0 0.695 0.695 0.000 1 0 no 0.000 0 0
1 21 TYR QB 63 no 100.0 100.0 0.013 0.013 0.000 7 1 no 0.000 0 0
1 22 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 24 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 25 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 26 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 26 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 27 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 PRO QD 14 no 100.0 100.0 0.023 0.023 0.000 16 8 no 0.000 0 0
1 28 PRO QB 44 no 100.0 100.0 1.194 1.194 0.000 11 8 no 0.000 0 0
1 28 PRO QD 13 no 100.0 100.0 1.795 1.795 0.000 16 7 no 0.000 0 0
1 28 PRO QG 26 no 100.0 100.0 0.250 0.250 0.000 13 7 no 0.000 0 0
1 31 PHE QB 33 no 100.0 100.0 0.038 0.038 0.000 11 1 no 0.196 0 0
1 32 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLY QA 86 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.019 0 0
1 34 PHE QB 3 no 100.0 100.0 0.105 0.105 0.000 19 3 no 0.000 0 0
1 35 LEU QB 12 no 100.0 100.0 0.318 0.318 0.000 16 7 no 0.000 0 0
1 35 LEU QD 30 no 100.0 100.0 3.530 3.530 0.000 12 7 no 0.000 0 0
1 36 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 37 LEU QB 16 yes 100.0 100.0 0.498 0.498 0.000 15 6 no 0.000 0 0
1 37 LEU QD 17 yes 100.0 51.8 0.640 1.236 0.596 15 7 no 0.022 0 0
1 38 ASN QB 31 no 100.0 100.0 0.317 0.317 0.000 12 8 no 0.000 0 0
1 38 ASN QD 74 no 100.0 100.0 0.179 0.179 0.000 6 4 no 0.000 0 0
1 39 PRO QB 67 no 100.0 100.0 0.005 0.005 0.000 7 4 no 0.000 0 0
1 39 PRO QD 2 no 100.0 100.0 1.095 1.095 0.000 20 10 no 0.000 0 0
1 39 PRO QG 43 no 100.0 100.0 0.471 0.471 0.000 11 8 no 0.000 0 0
1 40 GLY QA 84 no 100.0 100.0 0.153 0.153 0.000 4 2 no 0.000 0 0
1 42 ILE QG 47 no 100.0 100.0 0.022 0.022 0.000 10 0 no 0.150 0 0
1 43 VAL QG 5 no 100.0 100.0 1.524 1.524 0.000 18 3 no 0.014 0 0
1 44 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 LEU QB 49 yes 100.0 100.0 0.657 0.657 0.000 10 4 no 0.000 0 0
1 45 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 LYS QB 19 no 100.0 100.0 0.018 0.018 0.000 14 5 no 0.136 0 0
1 47 LYS QG 91 yes 100.0 100.0 2.969 2.969 0.000 2 1 no 0.007 0 0
1 49 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASN QD 76 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 54 TRP QB 32 no 100.0 100.0 0.037 0.037 0.000 11 0 no 0.000 0 0
1 55 TRP QB 28 no 100.0 100.0 0.039 0.039 0.000 12 0 no 0.000 0 0
1 56 GLU QB 10 yes 100.0 98.8 1.483 1.501 0.018 17 8 no 0.136 0 0
1 56 GLU QG 9 yes 100.0 99.9 0.770 0.771 0.001 17 6 no 0.022 0 0
1 57 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 58 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0
1 58 ARG QD 42 no 100.0 100.0 0.676 0.676 0.000 11 8 no 0.000 0 0
1 58 ARG QG 8 no 100.0 100.0 0.634 0.634 0.000 18 8 no 0.010 0 0
1 59 ASN QB 4 no 100.0 100.0 1.306 1.306 0.000 19 8 no 0.014 0 0
1 59 ASN QD 1 no 100.0 0.0 0.000 0.000 0.000 23 9 yes 0.707 0 1
1 63 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 63 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 64 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 65 VAL QG 54 no 100.0 100.0 4.700 4.700 0.000 9 5 no 0.018 0 0
1 66 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 67 TRP QB 34 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 69 PRO QB 29 no 100.0 100.0 0.001 0.001 0.000 12 5 no 0.000 0 0
1 69 PRO QD 40 no 100.0 100.0 1.178 1.178 0.000 11 7 no 0.000 0 0
1 69 PRO QG 20 yes 100.0 100.0 0.698 0.698 0.000 14 7 no 0.000 0 0
1 70 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 71 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 ARG QB 37 no 100.0 100.0 0.492 0.492 0.000 11 5 no 0.000 0 0
1 72 ARG QD 27 yes 100.0 100.0 0.504 0.504 0.000 13 8 no 0.007 0 0
1 72 ARG QG 66 yes 100.0 100.0 0.189 0.189 0.000 7 4 no 0.000 0 0
1 73 VAL QG 11 no 100.0 100.0 0.122 0.122 0.000 16 4 no 0.000 0 0
1 74 HIS QB 64 no 100.0 100.0 0.335 0.335 0.000 7 3 no 0.000 0 0
1 75 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 75 PRO QD 23 no 100.0 100.0 0.562 0.562 0.000 14 10 no 0.000 0 0
1 75 PRO QG 61 no 100.0 100.0 0.179 0.179 0.000 8 5 no 0.000 0 0
1 76 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 77 VAL QG 75 no 100.0 100.0 0.013 0.013 0.000 5 0 no 0.000 0 0
1 78 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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