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 |
|
|
385541 |
1l3y   |
5338 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l3y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.616
_Stereo_assign_list.Total_e_high_states 19.648
_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 2 CYS QB 7 no 86.7 99.4 1.506 1.515 0.009 12 3 no 0.232 0 0
1 5 ILE QG 39 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.292 0 0
1 6 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 CYS QB 17 no 100.0 98.9 1.104 1.117 0.013 9 0 no 0.367 0 0
1 8 GLU QB 30 no 100.0 98.6 0.425 0.431 0.006 6 0 no 0.184 0 0
1 8 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 ARG QB 16 no 93.3 99.1 3.476 3.506 0.030 9 0 no 0.194 0 0
1 9 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 TYR QB 6 no 13.3 49.7 0.071 0.143 0.072 13 3 no 0.373 0 0
1 11 ASN QB 19 no 6.7 99.8 0.003 0.003 0.000 9 4 no 0.010 0 0
1 11 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QB 4 no 100.0 94.5 3.027 3.205 0.177 14 4 no 0.593 0 3
1 13 GLN QE 45 no 66.7 100.0 0.400 0.400 0.000 1 0 no 0.027 0 0
1 13 GLN QG 38 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.135 0 0
1 15 CYS QB 2 no 20.0 93.9 0.096 0.102 0.006 14 3 no 0.168 0 0
1 16 GLY QA 18 no 6.7 3.6 0.003 0.074 0.072 9 3 no 0.373 0 0
1 17 GLY QA 15 no 100.0 0.0 0.000 0.009 0.009 10 8 no 0.202 0 0
1 18 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 GLY QA 42 no 100.0 99.5 0.031 0.031 0.000 3 0 no 0.047 0 0
1 20 ARG QB 1 no 100.0 98.5 0.671 0.681 0.010 17 8 no 0.195 0 0
1 20 ARG QD 32 no 33.3 71.8 0.018 0.025 0.007 6 4 no 0.195 0 0
1 20 ARG QG 10 no 6.7 2.0 0.000 0.004 0.004 11 0 no 0.160 0 0
1 21 GLY QA 13 no 80.0 99.5 0.386 0.388 0.002 10 2 no 0.099 0 0
1 22 LEU QD 34 no 46.7 100.0 0.099 0.099 0.000 5 0 no 0.000 0 0
1 23 CYS QB 35 no 80.0 99.4 0.402 0.404 0.002 5 1 no 0.135 0 0
1 24 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 CYS QB 22 no 100.0 99.9 1.088 1.090 0.001 7 2 no 0.102 0 0
1 26 GLY QA 11 no 86.7 99.0 0.933 0.943 0.009 11 1 no 0.227 0 0
1 27 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QB 40 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.148 0 0
1 29 ARG QD 24 no 100.0 0.0 0.000 0.002 0.002 7 4 no 0.148 0 0
1 29 ARG QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 CYS QB 8 no 60.0 91.8 0.428 0.466 0.038 12 4 no 0.310 0 0
1 31 HIS QB 31 no 93.3 100.0 0.265 0.265 0.000 6 2 no 0.000 0 0
1 32 PRO QB 23 no 60.0 17.3 0.001 0.003 0.002 7 3 no 0.072 0 0
1 32 PRO QD 25 no 100.0 95.4 0.003 0.003 0.000 7 5 no 0.029 0 0
1 32 PRO QG 37 no 100.0 99.4 0.343 0.345 0.002 4 0 no 0.080 0 0
1 33 GLY QA 36 no 100.0 45.1 0.051 0.113 0.062 4 0 no 0.258 0 0
1 34 PHE QB 12 no 100.0 0.0 0.000 0.032 0.032 10 2 no 0.310 0 0
1 35 GLU QB 26 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.257 0 0
1 36 GLY QA 14 no 100.0 99.6 3.650 3.665 0.015 10 4 no 0.163 0 0
1 39 CYS QB 5 no 73.3 99.2 0.503 0.507 0.004 14 6 no 0.098 0 0
1 40 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 GLN QE 9 no 20.0 91.2 0.049 0.054 0.005 12 8 no 0.086 0 0
1 40 GLN QG 3 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.086 0 0
stop_
save_
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