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 |
|
|
600353 |
2n3k   |
25649 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.762
_Stereo_assign_list.Total_e_high_states 83.249
_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 15 PRO QB 43 no 100.0 98.2 0.601 0.612 0.011 4 2 no 0.127 0 0
1 16 MET QB 31 no 100.0 97.6 0.709 0.727 0.018 6 2 no 0.210 0 0
1 23 GLN QE 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 24 LEU QD 18 no 100.0 99.3 1.765 1.778 0.013 10 0 no 0.377 0 0
1 26 LEU QD 13 no 90.0 100.0 2.039 2.039 0.000 12 2 no 0.053 0 0
1 29 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 31 LEU QD 12 no 15.0 98.6 0.009 0.010 0.000 12 0 no 0.031 0 0
1 32 PRO QB 42 no 100.0 100.0 3.891 3.891 0.000 4 0 no 0.085 0 0
1 36 LEU QD 2 no 100.0 99.8 5.961 5.972 0.011 35 16 no 0.192 0 0
1 39 VAL QG 7 no 100.0 100.0 4.140 4.140 0.000 19 4 no 0.041 0 0
1 40 VAL QG 4 no 65.0 98.9 1.736 1.756 0.019 26 9 no 0.235 0 0
1 42 ILE QG 14 no 100.0 99.7 4.362 4.373 0.011 12 3 no 0.239 0 0
1 44 GLN QE 9 no 100.0 99.9 4.987 4.992 0.005 15 4 no 0.144 0 0
1 47 GLU QB 26 no 100.0 100.0 2.225 2.226 0.001 7 2 no 0.087 0 0
1 48 PRO QD 33 no 100.0 99.6 0.334 0.336 0.001 5 1 no 0.080 0 0
1 50 LEU QD 16 no 95.0 100.0 2.026 2.026 0.000 11 2 no 0.063 0 0
1 54 ASN QD 10 no 100.0 97.9 0.667 0.681 0.014 14 0 no 0.287 0 0
1 65 LEU QD 5 no 35.0 93.0 0.567 0.610 0.043 23 2 no 0.346 0 0
1 67 PRO QB 29 no 100.0 99.7 0.289 0.290 0.001 6 1 no 0.063 0 0
1 67 PRO QG 32 no 100.0 99.7 1.196 1.199 0.003 5 0 no 0.170 0 0
1 70 LEU QB 25 no 100.0 99.8 3.575 3.580 0.005 7 1 no 0.183 0 0
1 70 LEU QD 8 no 100.0 100.0 5.482 5.483 0.001 17 1 no 0.073 0 0
1 73 LEU QB 22 no 100.0 99.5 2.747 2.761 0.014 9 1 no 0.239 0 0
1 73 LEU QD 11 no 5.0 20.2 0.000 0.000 0.000 14 1 no 0.051 0 0
1 77 VAL QG 6 no 100.0 100.0 0.708 0.708 0.000 20 4 no 0.023 0 0
1 81 LEU QB 34 no 100.0 99.6 1.314 1.319 0.005 5 2 no 0.123 0 0
1 81 LEU QD 24 no 55.0 98.5 0.045 0.046 0.001 8 2 no 0.056 0 0
2 2 TRP QB 19 no 100.0 98.2 0.074 0.076 0.001 10 3 no 0.097 0 0
2 3 ARG QG 41 no 100.0 99.9 0.378 0.378 0.000 4 0 no 0.044 0 0
2 4 VAL QG 20 no 100.0 100.0 1.343 1.343 0.000 10 6 no 0.010 0 0
2 5 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
2 6 ARG QB 51 no 95.0 99.8 0.801 0.803 0.002 1 0 no 0.108 0 0
2 6 ARG QD 50 no 95.0 99.9 1.404 1.406 0.001 1 0 no 0.079 0 0
2 7 SER QB 40 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.281 0 0
2 8 GLN QB 39 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.399 0 0
2 8 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 ASN QB 23 no 100.0 99.9 0.214 0.215 0.000 8 0 no 0.040 0 0
2 9 ASN QD 38 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.126 0 0
2 10 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 10 PRO QG 17 no 100.0 99.5 5.034 5.060 0.025 10 0 no 0.219 0 0
2 11 LEU QB 46 no 75.0 98.2 0.129 0.132 0.002 3 0 no 0.151 0 0
2 11 LEU QD 1 no 100.0 98.1 1.144 1.165 0.022 39 0 no 0.301 0 0
2 12 LYS QB 27 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.167 0 0
2 12 LYS QE 36 no 100.0 100.0 2.679 2.680 0.001 4 0 no 0.140 0 0
2 12 LYS QG 21 no 55.0 99.9 0.856 0.857 0.001 9 0 no 0.086 0 0
2 14 ARG QD 35 no 95.0 100.0 1.206 1.206 0.000 4 0 no 0.033 0 0
2 15 LEU QB 15 no 100.0 99.3 1.382 1.392 0.010 12 5 no 0.165 0 0
2 15 LEU QD 3 yes 100.0 89.1 12.175 13.663 1.488 26 6 yes 1.210 5 45
2 17 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 ARG QD 45 no 90.0 99.9 0.609 0.609 0.000 3 0 no 0.063 0 0
2 17 ARG QG 44 no 100.0 100.0 0.683 0.683 0.000 3 0 no 0.000 0 0
stop_
save_
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