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 |
|
|
458096 |
2kdp   |
16127 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 47
_Stereo_assign_list.Total_e_low_states 0.198
_Stereo_assign_list.Total_e_high_states 28.119
_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 4 GLY QA 82 no 97.9 98.7 0.279 0.282 0.004 2 0 no 0.409 0 0
1 5 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 5 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 LEU QB 34 no 57.4 100.0 0.016 0.016 0.000 14 7 no 0.000 0 0
1 6 LEU QD 6 no 57.4 96.6 1.758 1.820 0.062 24 13 no 0.365 0 0
1 7 CYS QB 15 no 100.0 100.0 1.668 1.668 0.000 19 7 no 0.000 0 0
1 8 CYS QB 33 no 12.8 40.2 0.001 0.002 0.001 14 2 no 0.123 0 0
1 9 LEU QB 30 no 100.0 100.0 0.000 0.000 0.000 16 10 no 0.036 0 0
1 9 LEU QD 1 no 100.0 100.0 9.553 9.553 0.000 37 12 no 0.000 0 0
1 10 ARG QB 24 no 68.1 3.2 0.000 0.000 0.000 17 7 no 0.040 0 0
1 10 ARG QD 42 no 95.7 37.0 0.000 0.001 0.000 12 10 no 0.138 0 0
1 10 ARG QG 29 no 100.0 100.0 0.469 0.469 0.000 16 8 no 0.000 0 0
1 11 GLU QB 18 no 29.8 100.0 0.011 0.011 0.000 19 9 no 0.000 0 0
1 11 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 12 ASP QB 63 no 51.1 100.0 0.025 0.025 0.000 7 1 no 0.000 0 0
1 13 GLY QA 69 no 97.9 100.0 1.906 1.907 0.001 5 1 no 0.138 0 0
1 14 GLU QB 38 no 87.2 100.0 0.061 0.061 0.000 12 6 no 0.000 0 0
1 14 GLU QG 50 no 59.6 100.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 15 ARG QB 52 no 27.7 97.1 0.018 0.019 0.001 10 6 no 0.108 0 0
1 15 ARG QD 51 no 31.9 92.3 0.026 0.028 0.002 10 6 no 0.188 0 0
1 15 ARG QG 88 no 25.5 78.0 0.002 0.002 0.001 2 2 no 0.108 0 0
1 16 CYS QB 44 no 100.0 100.0 0.570 0.570 0.000 11 4 no 0.001 0 0
1 17 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.086 0 0
1 18 ARG QB 11 no 4.3 99.7 0.000 0.000 0.000 21 16 no 0.005 0 0
1 18 ARG QD 32 no 4.3 99.0 0.003 0.003 0.000 15 13 no 0.031 0 0
1 18 ARG QG 31 no 10.6 100.0 0.011 0.011 0.000 16 12 no 0.005 0 0
1 21 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ASN QB 59 no 6.4 88.9 0.001 0.001 0.000 8 3 no 0.044 0 0
1 22 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 PHE QB 3 no 95.7 100.0 0.108 0.108 0.000 25 9 no 0.000 0 0
1 26 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 27 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 27 LYS QG 55 no 100.0 100.0 0.000 0.000 0.000 10 8 no 0.053 0 0
1 28 ARG QB 45 no 100.0 100.0 0.000 0.000 0.000 11 5 no 0.083 0 0
1 28 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 ARG QG 71 no 4.3 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 29 ILE QG 25 no 59.6 100.0 0.006 0.006 0.000 16 4 no 0.000 0 0
1 30 GLN QB 23 no 100.0 97.1 0.803 0.827 0.024 17 2 no 0.291 0 0
1 30 GLN QG 84 no 2.1 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 31 LYS QB 57 no 80.9 3.4 0.001 0.040 0.039 9 6 no 0.291 0 0
1 31 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 LYS QG 41 no 14.9 45.3 0.000 0.000 0.000 12 10 no 0.053 0 0
1 32 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 33 ILE QG 12 no 100.0 100.0 0.048 0.048 0.000 20 4 no 0.000 0 0
1 35 GLN QB 37 no 97.9 57.0 0.001 0.002 0.001 12 4 no 0.167 0 0
1 35 GLN QG 60 no 97.9 57.3 0.001 0.002 0.001 8 4 no 0.167 0 0
1 36 LYS QB 10 no 100.0 99.8 0.542 0.543 0.001 21 11 no 0.121 0 0
1 36 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 LYS QG 20 no 100.0 99.5 0.234 0.235 0.001 19 13 no 0.121 0 0
1 37 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 VAL QG 19 no 100.0 100.0 2.083 2.083 0.000 19 11 no 0.000 0 0
1 39 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 LYS QG 36 no 87.2 100.0 0.123 0.123 0.000 12 4 no 0.012 0 0
1 40 ILE QG 8 no 2.1 100.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 41 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 41 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 42 LEU QB 22 no 46.8 100.0 0.003 0.003 0.000 18 11 no 0.000 0 0
1 42 LEU QD 5 yes 100.0 99.6 0.322 0.323 0.001 24 9 no 0.174 0 0
1 43 ASP QB 28 no 91.5 99.6 0.159 0.160 0.001 16 8 no 0.123 0 0
1 44 LYS QB 49 no 70.2 100.0 0.003 0.003 0.000 10 4 no 0.000 0 0
1 44 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 44 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 45 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 48 HIS QB 58 no 59.6 100.0 0.009 0.009 0.000 8 3 no 0.000 0 0
1 49 LEU QB 17 no 100.0 100.0 0.250 0.250 0.000 19 9 no 0.000 0 0
1 49 LEU QD 39 no 100.0 100.0 1.171 1.171 0.000 12 7 no 0.029 0 0
1 50 TYR QB 21 no 89.4 100.0 0.554 0.554 0.000 18 6 no 0.031 0 0
1 51 ILE QG 2 no 100.0 100.0 0.413 0.413 0.000 26 9 no 0.000 0 0
1 52 CYS QB 9 no 100.0 100.0 0.140 0.140 0.000 22 12 no 0.000 0 0
1 53 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 TYR QB 35 no 93.6 100.0 0.274 0.274 0.000 12 4 no 0.031 0 0
1 55 HIS QB 7 no 100.0 0.0 0.000 0.000 0.000 23 3 no 0.000 0 0
1 56 LYS QB 4 no 100.0 100.0 0.625 0.625 0.000 24 7 no 0.016 0 0
1 56 LYS QD 65 no 76.6 100.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 56 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 56 LYS QG 16 no 100.0 100.0 0.007 0.007 0.000 19 9 no 0.000 0 0
1 57 ASN QB 62 no 42.6 100.0 0.017 0.017 0.000 7 1 no 0.000 0 0
1 58 LEU QB 14 no 100.0 100.0 0.241 0.241 0.000 20 8 no 0.000 0 0
1 58 LEU QD 13 no 100.0 100.0 2.151 2.151 0.000 20 8 no 0.000 0 0
1 59 ILE QG 26 no 100.0 98.0 0.416 0.424 0.008 16 5 no 0.229 0 0
1 60 GLN QG 43 no 91.5 98.9 0.020 0.020 0.000 11 2 no 0.207 0 0
1 61 SER QB 64 no 78.7 7.6 0.002 0.027 0.025 7 3 no 0.300 0 0
1 62 VAL QG 27 no 100.0 100.0 0.237 0.237 0.000 16 6 no 0.000 0 0
1 63 ARG QB 46 no 100.0 99.0 0.536 0.541 0.005 11 7 no 0.246 0 0
1 63 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 63 ARG QG 56 no 87.2 57.6 0.022 0.039 0.017 9 3 yes 1.073 1 1
1 64 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 ARG QB 54 no 48.9 99.7 0.016 0.016 0.000 10 8 no 0.042 0 0
1 65 ARG QD 75 no 95.7 77.3 0.000 0.000 0.000 4 4 no 0.042 0 0
1 65 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 ARG QB 72 no 14.9 86.4 0.000 0.000 0.000 5 5 no 0.042 0 0
1 67 LYS QB 92 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.005 0 0
1 68 ARG QB 89 no 17.0 52.5 0.002 0.004 0.002 1 0 no 0.149 0 0
1 68 ARG QD 81 no 2.1 88.1 0.000 0.000 0.000 2 0 no 0.024 0 0
1 69 LYS QE 91 no 97.9 47.6 0.000 0.000 0.000 1 1 no 0.012 0 0
1 70 GLY QA 76 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.110 0 0
stop_
save_
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