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 |
|
|
408300 |
1ywi   |
6558 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ywi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 14.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 7.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 2.168
_Stereo_assign_list.Total_e_high_states 37.304
_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 12 SER QB 46 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.140 0 0
1 13 MET QB 30 no 100.0 99.9 0.479 0.480 0.001 6 1 no 0.061 0 0
1 13 MET QG 34 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.106 0 0
1 14 TRP QB 6 no 100.0 100.0 2.584 2.584 0.000 16 0 no 0.023 0 0
1 16 GLU QB 31 no 86.7 100.0 0.008 0.008 0.000 5 1 no 0.000 0 0
1 16 GLU QG 25 no 86.7 99.8 0.017 0.018 0.000 7 1 no 0.470 0 0
1 17 HIS QB 10 no 100.0 100.0 0.056 0.056 0.000 14 1 no 0.000 0 0
1 18 LYS QB 27 no 40.0 35.7 0.072 0.202 0.130 7 3 no 0.096 0 0
1 18 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 18 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 LYS QG 19 yes 80.0 70.8 0.357 0.503 0.147 9 2 yes 1.414 1 1
1 19 SER QB 2 no 93.3 99.0 0.484 0.489 0.005 22 5 no 0.495 0 0
1 20 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 PRO QD 21 yes 80.0 85.7 0.585 0.683 0.098 9 6 no 0.495 0 0
1 20 PRO QG 49 no 100.0 100.0 0.037 0.037 0.000 2 1 no 0.201 0 0
1 21 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 GLY QA 26 yes 93.3 88.2 0.968 1.098 0.130 7 3 no 0.096 0 0
1 23 ARG QB 13 no 53.3 98.6 0.029 0.029 0.000 12 5 no 0.070 0 0
1 23 ARG QD 39 no 53.3 61.1 0.000 0.000 0.000 3 2 no 0.000 0 0
1 23 ARG QG 5 yes 86.7 78.1 0.369 0.473 0.103 17 4 yes 1.261 1 4
1 25 TYR QB 8 no 100.0 98.2 4.506 4.587 0.081 16 7 no 0.000 0 0
1 26 TYR QB 7 no 100.0 100.0 0.958 0.958 0.000 16 1 no 0.022 0 0
1 27 TYR QB 16 no 100.0 100.0 0.544 0.544 0.000 10 1 no 0.023 0 0
1 28 ASN QB 1 no 100.0 100.0 1.537 1.537 0.000 25 7 no 0.000 0 0
1 28 ASN QD 29 yes 100.0 100.0 0.306 0.306 0.000 7 4 no 0.011 0 0
1 30 GLU QB 22 no 73.3 70.1 0.355 0.506 0.151 8 2 no 0.793 0 4
1 30 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 32 LYS QB 17 no 100.0 100.0 0.192 0.192 0.000 10 3 no 0.001 0 0
1 32 LYS QD 38 no 60.0 50.8 0.020 0.040 0.020 3 1 no 0.393 0 0
1 32 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 LYS QG 15 no 73.3 31.8 0.334 1.051 0.717 11 3 yes 1.716 4 8
1 33 GLN QB 12 no 53.3 100.0 0.024 0.024 0.000 13 4 no 0.001 0 0
1 33 GLN QE 24 no 100.0 98.1 0.320 0.326 0.006 8 6 no 0.020 0 0
1 33 GLN QG 20 no 80.0 88.2 2.358 2.673 0.314 9 5 yes 1.297 3 3
1 34 SER QB 11 no 86.7 96.8 1.079 1.115 0.036 13 3 no 0.528 0 2
1 36 TRP QB 4 no 100.0 99.7 1.110 1.114 0.004 18 3 no 0.120 0 0
1 37 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 33 no 80.0 36.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 38 LYS QD 55 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.194 0 0
1 38 LYS QG 18 no 46.7 96.6 0.033 0.034 0.001 9 2 no 0.129 0 0
1 39 PRO QB 28 no 13.3 43.9 0.000 0.000 0.000 7 4 no 0.042 0 0
1 39 PRO QD 9 no 53.3 95.8 0.025 0.026 0.001 15 9 no 0.129 0 0
1 39 PRO QG 14 no 100.0 100.0 0.010 0.010 0.000 12 7 no 0.388 0 0
2 5 PRO QG 54 no 100.0 100.0 0.444 0.444 0.000 1 0 no 0.032 0 0
2 6 PRO QB 41 no 93.3 43.2 0.071 0.164 0.093 3 3 no 0.000 0 0
2 6 PRO QG 44 yes 86.7 95.5 2.190 2.294 0.104 2 0 no 0.645 0 4
2 7 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 7 PRO QD 43 no 100.0 99.8 3.989 3.998 0.008 2 0 no 0.107 0 0
2 7 PRO QG 57 yes 100.0 100.0 0.164 0.164 0.000 1 1 no 0.000 0 0
2 8 LEU QB 42 no 100.0 99.6 2.330 2.339 0.008 2 0 no 0.115 0 0
2 8 LEU QD 3 yes 100.0 99.7 2.987 2.995 0.008 20 6 no 0.134 0 0
2 9 PRO QB 32 no 100.0 100.0 1.006 1.006 0.000 5 4 no 0.000 0 0
2 9 PRO QD 47 no 100.0 100.0 0.974 0.974 0.000 2 1 no 0.000 0 0
2 9 PRO QG 23 no 100.0 100.0 0.886 0.886 0.000 8 6 no 0.000 0 0
2 10 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 PRO QD 36 no 100.0 100.0 0.331 0.331 0.000 3 0 no 0.000 0 0
stop_
save_
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