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 |
|
|
440416 |
2k8x   |
15965 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 14.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 21.951
_Stereo_assign_list.Total_e_high_states 27.648
_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 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 11 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 11 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 13 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ILE QG 12 no 100.0 0.0 0.000 0.154 0.154 14 0 no 0.567 0 3
1 15 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 17 LEU QD 42 no 10.0 35.2 0.108 0.306 0.198 10 2 no 0.315 0 0
1 18 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 18 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 18 GLN QG 39 no 10.0 100.0 0.005 0.005 0.000 10 2 no 0.000 0 0
1 19 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 GLN QG 11 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 21 ASN QB 6 no 20.0 100.0 0.012 0.012 0.000 18 4 no 0.000 0 0
1 21 ASN QD 2 no 90.0 90.4 0.865 0.957 0.092 22 6 no 0.687 0 1
1 24 LEU QB 18 no 100.0 0.0 0.000 0.112 0.112 12 0 no 0.613 0 2
1 24 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 25 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 26 ASN QD 29 no 100.0 0.0 0.000 0.799 0.799 10 0 yes 1.559 3 7
1 27 GLU QB 17 no 0.0 0.0 0.000 0.045 0.045 12 0 no 0.451 0 0
1 27 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 ARG QD 59 no 100.0 0.0 0.000 0.109 0.109 8 0 no 0.639 0 3
1 30 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 LEU QB 8 no 50.0 47.7 0.834 1.750 0.916 16 2 yes 1.575 4 8
1 31 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 LYS QD 14 no 80.0 8.3 0.365 4.416 4.051 14 2 yes 2.432 12 16
1 32 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LYS QG 20 no 50.0 47.7 0.834 1.750 0.916 12 2 no 0.456 0 0
1 33 LYS QB 22 no 80.0 8.3 0.365 4.416 4.051 12 4 yes 1.732 7 9
1 33 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 LEU QB 4 no 100.0 0.0 0.000 0.287 0.287 18 0 no 0.817 0 4
1 34 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 36 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QB 56 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.220 0 0
1 38 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 4 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 7 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 8 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 10 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 11 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 11 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 12 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
2 13 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 ILE QG 10 no 100.0 0.0 0.000 0.106 0.106 14 0 no 0.743 0 2
2 15 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 17 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 17 LEU QD 37 no 10.0 100.0 0.005 0.005 0.000 10 2 no 0.000 0 0
2 18 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 18 GLN QE 35 no 100.0 0.0 0.000 0.235 0.235 10 2 yes 1.137 2 2
2 18 GLN QG 34 no 10.0 35.0 0.108 0.308 0.201 10 2 yes 1.117 1 2
2 19 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 19 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 GLN QB 43 no 100.0 10.6 0.001 0.008 0.007 10 4 no 0.199 0 0
2 20 GLN QE 83 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.091 0 0
2 20 GLN QG 9 no 100.0 0.0 0.000 0.006 0.006 14 0 no 0.197 0 0
2 21 ASN QB 5 no 60.0 95.6 0.384 0.401 0.018 18 4 no 0.415 0 0
2 21 ASN QD 1 no 80.0 91.5 0.753 0.823 0.070 22 6 no 0.739 0 1
2 24 LEU QB 16 no 100.0 0.0 0.000 0.325 0.325 12 0 yes 1.041 1 3
2 24 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 25 GLU QB 54 no 100.0 0.0 0.000 0.024 0.024 8 0 no 0.488 0 0
2 25 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 26 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 26 ASN QD 25 no 0.0 0.0 0.000 0.459 0.459 10 0 yes 1.319 2 4
2 27 GLU QB 15 no 100.0 0.0 0.000 1.106 1.106 12 0 yes 2.021 4 5
2 27 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 30 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 30 ARG QD 50 no 100.0 0.0 0.000 0.039 0.039 8 0 no 0.628 0 1
2 30 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 31 LEU QB 7 no 60.0 25.5 0.522 2.044 1.522 16 2 yes 2.833 3 10
2 31 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 32 LYS QD 13 no 20.0 0.3 0.006 1.931 1.925 14 2 yes 2.103 7 9
2 32 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 32 LYS QG 19 no 60.0 25.5 0.522 2.044 1.522 12 2 yes 1.049 1 1
2 33 LYS QB 21 no 20.0 0.3 0.006 1.929 1.923 12 4 yes 1.233 1 5
2 33 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 34 LEU QB 3 no 0.0 0.0 0.000 0.471 0.471 18 0 yes 1.257 2 6
2 34 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 35 VAL QG 23 no 100.0 0.0 0.000 0.195 0.195 11 0 yes 1.195 1 2
2 36 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 37 GLU QB 47 no 100.0 0.0 0.000 0.052 0.052 8 0 no 0.418 0 0
2 38 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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