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 |
|
|
575466 |
2mmb   |
19851 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 21.9
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 40.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.221
_Stereo_assign_list.Total_e_high_states 154.245
_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 11 VAL QG 30 no 55.0 99.4 0.023 0.023 0.000 2 0 no 0.051 0 0
1 17 LEU QD 26 no 55.0 9.0 0.379 4.210 3.831 4 1 yes 3.613 16 21
1 19 GLN QE 24 yes 100.0 75.8 0.972 1.283 0.311 5 2 no 0.091 0 0
1 20 ASN QD 21 no 100.0 99.8 4.076 4.083 0.007 7 2 no 0.097 0 0
1 21 VAL QG 16 no 60.0 46.4 3.018 6.498 3.480 10 3 yes 2.240 13 35
1 22 LEU QD 10 no 95.0 99.7 10.320 10.349 0.030 18 6 no 0.609 0 1
1 28 ASN QD 23 no 30.0 39.9 0.089 0.222 0.134 5 1 yes 1.198 2 4
1 31 LEU QD 5 no 90.0 79.3 1.961 2.473 0.512 22 7 yes 1.424 4 7
1 34 PHE QD 8 no 100.0 99.8 54.467 54.562 0.095 19 5 no 0.136 0 0
1 35 GLY QA 7 no 95.0 99.5 0.769 0.773 0.004 20 0 no 0.085 0 0
1 36 GLN QE 18 yes 95.0 99.8 2.526 2.531 0.005 9 1 no 0.084 0 0
1 40 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLY QA 28 no 90.0 79.1 0.006 0.007 0.001 3 0 no 0.338 0 0
1 44 GLY QA 15 no 100.0 99.1 0.415 0.419 0.004 10 0 no 0.093 0 0
1 47 GLY QA 20 no 45.0 78.6 0.093 0.118 0.025 8 0 no 0.357 0 0
1 50 GLN QE 29 no 70.0 82.1 0.826 1.006 0.180 3 1 yes 1.797 9 13
1 52 LEU QD 4 no 70.0 43.7 3.262 7.457 4.195 23 5 yes 2.614 57 86
1 54 ASN QD 11 yes 100.0 99.9 1.078 1.080 0.002 13 2 no 0.091 0 0
1 56 GLN QE 19 no 90.0 95.4 0.385 0.403 0.019 9 3 no 0.537 0 1
1 60 VAL QG 2 no 65.0 52.5 5.215 9.928 4.713 26 4 yes 2.383 80 131
1 66 GLN QE 6 yes 90.0 90.9 2.619 2.882 0.262 21 4 yes 1.644 1 3
1 67 GLY QA 27 no 100.0 98.3 0.808 0.821 0.014 4 2 no 0.145 0 0
1 70 LEU QD 1 no 70.0 44.2 6.785 15.335 8.549 32 4 yes 2.245 69 90
1 77 GLN QE 13 no 75.0 38.0 0.526 1.386 0.859 13 7 yes 1.683 8 10
1 82 GLN QE 31 no 45.0 99.3 0.283 0.285 0.002 1 0 no 0.200 0 0
1 84 GLN QE 14 no 75.0 95.9 0.281 0.293 0.012 12 2 no 0.295 0 0
1 85 GLN QE 25 yes 95.0 97.6 2.166 2.220 0.054 4 1 yes 1.007 1 1
1 87 ASN QD 17 no 100.0 95.3 1.108 1.162 0.054 10 4 no 0.270 0 0
1 89 ASN QD 22 no 55.0 63.0 0.063 0.100 0.037 6 2 no 0.666 0 1
1 90 ASN QD 12 yes 100.0 98.3 0.508 0.517 0.009 13 3 no 0.105 0 0
1 99 LEU QD 9 no 65.0 71.7 6.633 9.248 2.615 18 3 yes 2.493 51 79
1 106 LEU QD 3 yes 100.0 98.4 12.365 12.572 0.206 25 9 yes 1.077 1 5
stop_
save_
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