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 |
|
|
550456 |
2lyd   |
18720 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.0
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 3.767
_Stereo_assign_list.Total_e_high_states 148.513
_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 17 ASN QB 20 no 100.0 100.0 1.995 1.995 0.000 4 0 no 0.000 0 0
1 18 LEU QD 1 no 100.0 100.0 1.547 1.547 0.000 10 0 no 0.000 0 0
1 25 ASP QB 60 no 71.4 100.0 0.017 0.017 0.000 1 0 no 0.000 0 0
1 26 PRO QB 59 no 100.0 100.0 1.275 1.275 0.000 1 0 no 0.006 0 0
1 26 PRO QD 19 no 100.0 100.0 0.814 0.814 0.000 4 0 no 0.000 0 0
1 32 VAL QG 58 no 100.0 100.0 2.481 2.481 0.000 1 0 no 0.000 0 0
1 33 ASP QB 10 no 100.0 100.0 0.900 0.900 0.000 5 1 no 0.000 0 0
1 34 SER QB 22 no 100.0 100.0 2.651 2.651 0.000 4 2 no 0.018 0 0
1 35 SER QB 23 no 100.0 100.0 0.680 0.680 0.000 4 3 no 0.000 0 0
1 38 VAL QG 4 no 100.0 100.0 0.361 0.361 0.000 8 3 no 0.000 0 0
1 41 TYR QB 42 no 100.0 99.7 0.178 0.179 0.001 2 0 no 0.037 0 0
1 41 TYR QD 12 yes 85.7 83.5 14.323 17.143 2.820 5 2 yes 3.958 8 9
1 41 TYR QE 28 yes 85.7 83.8 4.392 5.242 0.850 3 1 yes 2.270 5 6
1 43 PHE QB 41 no 100.0 100.0 2.923 2.923 0.000 2 0 no 0.019 0 0
1 44 ASN QB 40 no 100.0 100.0 2.399 2.399 0.000 2 0 no 0.013 0 0
1 50 TRP QB 66 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 VAL QG 3 no 100.0 94.2 1.300 1.380 0.080 8 3 no 0.503 0 1
1 57 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 59 PHE QB 11 no 100.0 100.0 1.794 1.794 0.000 5 2 no 0.034 0 0
1 59 PHE QD 5 no 100.0 100.0 35.722 35.722 0.000 6 2 no 0.000 0 0
1 59 PHE QE 7 no 100.0 100.0 14.391 14.391 0.000 5 0 no 0.032 0 0
1 60 PHE QD 9 no 100.0 100.0 13.983 13.983 0.000 5 1 no 0.000 0 0
1 60 PHE QE 27 no 100.0 100.0 6.771 6.771 0.000 3 1 no 0.013 0 0
1 62 TYR QD 24 no 100.0 100.0 0.372 0.372 0.000 3 0 no 0.000 0 0
1 62 TYR QE 39 no 100.0 100.0 0.142 0.142 0.000 2 0 no 0.000 0 0
1 68 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 71 SER QB 57 no 100.0 100.0 1.789 1.789 0.000 1 0 no 0.023 0 0
1 73 PHE QB 56 no 100.0 99.9 2.465 2.467 0.002 1 0 no 0.060 0 0
1 75 ASN QB 18 no 100.0 100.0 0.044 0.044 0.000 4 0 no 0.000 0 0
1 75 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 LEU QD 54 no 100.0 100.0 2.083 2.083 0.000 1 0 no 0.000 0 0
1 79 ASN QB 47 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.016 0 0
1 79 ASN QD 46 no 100.0 100.0 1.855 1.855 0.000 2 2 no 0.016 0 0
1 82 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PHE QB 21 no 100.0 100.0 2.297 2.297 0.000 4 2 no 0.022 0 0
1 83 PHE QD 65 no 95.2 92.2 0.074 0.080 0.006 1 1 no 0.503 0 1
1 86 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 89 GLY QA 53 no 100.0 99.8 1.534 1.537 0.004 1 0 no 0.089 0 0
1 93 LEU QD 52 no 100.0 100.0 3.710 3.710 0.000 1 0 no 0.000 0 0
1 94 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 96 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 99 PHE QD 63 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 99 PHE QE 62 no 33.3 100.0 0.067 0.067 0.000 1 1 no 0.000 0 0
1 100 LEU QD 15 no 100.0 100.0 3.968 3.968 0.000 4 0 no 0.000 0 0
1 101 LEU QD 13 no 100.0 100.0 4.225 4.225 0.000 5 3 no 0.000 0 0
1 102 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLY QA 6 no 100.0 100.0 0.520 0.520 0.000 5 0 no 0.021 0 0
1 113 TRP QB 34 no 100.0 100.0 0.919 0.919 0.000 2 0 no 0.030 0 0
1 116 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ASN QD 44 no 100.0 100.0 3.719 3.719 0.000 2 2 no 0.035 0 0
1 118 GLU QG 43 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.035 0 0
1 126 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 127 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 130 LEU QD 8 no 100.0 100.0 1.163 1.163 0.000 5 1 no 0.000 0 0
1 131 LEU QD 49 no 100.0 100.0 0.896 0.896 0.000 1 0 no 0.000 0 0
2 5 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 LEU QB 48 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.019 0 0
2 21 LEU QD 2 no 100.0 100.0 2.009 2.009 0.000 9 6 no 0.000 0 0
2 22 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 PRO QD 14 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
stop_
save_
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