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 |
|
|
534702 |
2lq5   |
18292 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lq5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 28.1
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 59.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 52.341
_Stereo_assign_list.Total_e_high_states 189.971
_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 4 LEU QD 18 no 60.0 69.5 3.142 4.522 1.380 10 1 yes 2.379 9 15
1 7 GLN QE 20 no 100.0 99.0 0.887 0.895 0.009 10 3 no 0.094 0 0
1 10 GLN QE 23 yes 100.0 97.4 1.927 1.977 0.051 9 6 no 0.096 0 0
1 11 LEU QD 6 no 50.0 19.5 2.145 11.012 8.868 22 3 yes 2.645 58 84
1 13 ASN QD 15 no 65.0 82.8 0.831 1.004 0.172 12 4 no 0.990 0 5
1 16 ASN QD 24 no 70.0 66.1 3.626 5.482 1.856 8 2 yes 3.129 16 30
1 18 GLN QE 32 yes 100.0 99.9 0.338 0.338 0.000 1 0 no 0.064 0 0
1 23 VAL QG 21 no 65.0 21.0 0.210 0.998 0.788 9 3 yes 1.238 4 21
1 24 GLY QA 28 no 75.0 5.3 0.018 0.347 0.328 6 3 no 0.351 0 0
1 33 VAL QG 12 no 100.0 94.5 15.190 16.076 0.886 14 2 yes 1.513 10 13
1 38 ASN QD 10 yes 90.0 68.7 0.274 0.399 0.125 15 5 yes 1.283 1 2
1 41 GLY QA 31 no 95.0 90.8 0.019 0.021 0.002 3 0 no 0.317 0 0
1 42 GLY QA 22 yes 100.0 68.1 0.841 1.236 0.394 9 6 no 0.059 0 0
1 43 VAL QG 5 yes 95.0 95.7 16.197 16.920 0.722 23 5 yes 1.271 2 8
1 47 TYR QE 30 yes 100.0 95.0 12.449 13.108 0.659 4 1 yes 1.172 4 18
1 48 VAL QG 3 no 55.0 46.3 6.124 13.229 7.105 25 1 yes 2.702 73 100
1 51 ASN QD 26 no 95.0 87.9 1.461 1.662 0.200 7 1 no 0.890 0 1
1 54 GLN QE 29 yes 90.0 95.1 0.247 0.260 0.013 4 1 no 0.318 0 0
1 55 GLY QA 17 no 100.0 99.2 1.480 1.492 0.012 10 0 no 0.087 0 0
1 56 ASN QD 8 no 90.0 79.5 0.885 1.113 0.228 17 9 yes 1.072 1 4
1 57 VAL QG 4 no 65.0 65.2 8.415 12.915 4.500 24 4 yes 1.799 74 120
1 59 VAL QG 2 no 65.0 53.4 12.731 23.825 11.094 35 8 yes 3.439 117 192
1 71 VAL QG 1 no 100.0 98.9 25.156 25.432 0.275 44 4 yes 1.120 1 9
1 72 ASN QD 25 no 90.0 98.4 0.139 0.141 0.002 7 1 no 0.096 0 0
1 74 LEU QD 9 no 55.0 50.6 1.560 3.080 1.520 16 3 yes 2.283 21 49
1 76 GLY QA 27 no 90.0 99.7 0.884 0.887 0.003 6 1 no 0.087 0 0
1 89 VAL QG 7 no 60.0 20.2 2.022 10.024 8.002 21 5 yes 2.604 50 90
1 91 LEU QD 14 yes 90.0 81.3 1.896 2.332 0.436 13 4 yes 1.502 3 8
1 97 LEU QD 19 no 50.0 54.1 1.478 2.733 1.256 10 2 yes 2.332 21 36
1 107 LEU QD 13 yes 75.0 89.4 7.442 8.322 0.881 14 5 yes 1.916 5 15
1 108 LEU QD 11 no 95.0 98.2 3.450 3.515 0.064 14 2 no 0.868 0 2
1 109 VAL QG 16 no 100.0 89.1 4.164 4.676 0.512 11 4 yes 0.984 0 19
stop_
save_
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