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 |
|
|
395236 |
1rjj   |
6011 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rjj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.936
_Stereo_assign_list.Total_e_high_states 212.429
_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 5 GLY QA 35 no 40.0 23.4 0.039 0.168 0.129 14 0 no 0.723 0 4
1 9 LEU QD 8 no 100.0 98.4 5.898 5.995 0.097 25 1 no 0.411 0 0
1 10 VAL QG 27 no 100.0 94.1 1.325 1.408 0.083 16 1 no 0.754 0 1
1 11 VAL QG 4 no 100.0 97.8 9.146 9.352 0.207 29 4 no 0.876 0 1
1 12 VAL QG 6 no 100.0 99.0 11.649 11.763 0.114 28 0 no 0.758 0 1
1 20 VAL QG 12 no 100.0 89.1 3.907 4.382 0.476 21 1 no 0.550 0 7
1 24 LEU QD 24 no 100.0 92.6 1.984 2.144 0.159 18 1 no 0.550 0 2
1 26 GLY QA 46 no 100.0 100.0 0.482 0.482 0.000 9 0 no 0.000 0 0
1 27 LEU QD 21 no 65.0 96.8 3.624 3.744 0.119 19 5 no 0.468 0 0
1 29 ASN QD 52 no 95.0 97.4 1.278 1.311 0.034 2 1 no 0.486 0 0
1 30 LEU QD 2 no 100.0 93.9 6.588 7.018 0.430 33 5 no 0.670 0 5
1 31 VAL QG 18 no 100.0 97.3 6.676 6.859 0.183 20 1 no 0.432 0 0
1 37 VAL QG 30 no 100.0 99.5 2.955 2.970 0.015 15 0 no 0.268 0 0
1 43 GLY QA 48 no 10.0 75.1 0.001 0.001 0.000 8 0 no 0.074 0 0
1 52 LEU QD 16 no 100.0 98.4 7.968 8.101 0.133 20 0 no 0.626 0 3
1 55 GLY QA 44 no 70.0 38.2 0.061 0.160 0.099 10 0 no 0.950 0 4
1 69 GLY QA 43 no 100.0 99.7 1.194 1.198 0.004 10 0 no 0.169 0 0
1 71 VAL QG 15 no 100.0 91.9 2.094 2.277 0.184 20 0 yes 1.083 1 2
1 78 LEU QD 10 no 100.0 98.1 16.352 16.675 0.323 22 4 no 0.708 0 5
1 80 VAL QG 37 no 100.0 93.3 1.080 1.158 0.078 12 0 no 0.488 0 0
1 89 VAL QG 34 no 85.0 96.1 0.308 0.321 0.012 14 0 no 0.238 0 0
1 94 VAL QG 28 no 95.0 43.7 0.250 0.573 0.322 16 2 no 0.876 0 4
1 95 LEU QD 38 no 100.0 98.7 3.649 3.697 0.048 11 1 no 0.293 0 0
1 96 LEU QD 31 no 100.0 98.8 5.564 5.631 0.067 15 1 no 0.307 0 0
1 103 VAL QG 42 no 100.0 96.2 3.892 4.047 0.155 10 0 no 0.486 0 0
1 107 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 VAL QG 50 no 90.0 95.4 0.353 0.370 0.017 3 0 no 0.448 0 0
2 5 GLY QA 33 no 40.0 23.0 0.039 0.168 0.129 14 0 no 0.726 0 4
2 9 LEU QD 7 no 100.0 98.4 5.900 5.997 0.097 25 1 no 0.409 0 0
2 10 VAL QG 26 no 100.0 94.1 1.326 1.409 0.083 16 1 no 0.752 0 1
2 11 VAL QG 3 no 100.0 97.8 9.138 9.345 0.207 29 4 no 0.873 0 1
2 12 VAL QG 5 no 100.0 99.0 11.646 11.761 0.115 28 0 no 0.758 0 1
2 20 VAL QG 11 no 100.0 89.2 3.903 4.377 0.474 21 1 no 0.550 0 7
2 24 LEU QD 23 no 100.0 92.5 1.981 2.141 0.160 18 1 no 0.550 0 2
2 26 GLY QA 45 no 100.0 100.0 0.482 0.482 0.000 9 0 no 0.000 0 0
2 27 LEU QD 20 no 65.0 96.8 3.624 3.743 0.120 19 5 no 0.464 0 0
2 29 ASN QD 51 no 95.0 97.4 1.279 1.312 0.034 2 1 no 0.490 0 0
2 30 LEU QD 1 no 100.0 93.8 6.584 7.015 0.432 33 5 no 0.673 0 5
2 31 VAL QG 17 no 100.0 97.3 6.680 6.864 0.184 20 1 no 0.435 0 0
2 37 VAL QG 29 no 100.0 99.5 2.955 2.970 0.015 15 0 no 0.263 0 0
2 43 GLY QA 47 no 10.0 74.8 0.001 0.001 0.000 8 0 no 0.076 0 0
2 52 LEU QD 22 no 100.0 99.3 7.917 7.972 0.056 18 0 no 0.541 0 1
2 55 GLY QA 41 no 70.0 38.6 0.062 0.160 0.098 10 0 no 0.951 0 4
2 69 GLY QA 40 no 100.0 99.7 1.202 1.206 0.004 10 0 no 0.171 0 0
2 71 VAL QG 14 no 100.0 92.0 2.099 2.282 0.184 20 0 yes 1.081 1 2
2 78 LEU QD 9 no 100.0 98.1 16.349 16.672 0.323 22 4 no 0.708 0 5
2 80 VAL QG 36 no 100.0 93.3 1.081 1.159 0.078 12 0 no 0.487 0 0
2 89 VAL QG 32 no 85.0 96.1 0.309 0.321 0.012 14 0 no 0.238 0 0
2 94 VAL QG 13 no 100.0 87.6 2.281 2.604 0.323 21 2 no 0.873 0 4
2 95 LEU QD 25 no 100.0 98.9 7.120 7.197 0.077 16 1 no 0.444 0 0
2 96 LEU QD 19 no 100.0 99.2 8.971 9.044 0.072 19 1 no 0.310 0 0
2 103 VAL QG 39 no 100.0 96.2 3.895 4.051 0.156 10 0 no 0.491 0 0
2 107 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 108 VAL QG 49 no 90.0 95.5 0.353 0.370 0.017 3 0 no 0.447 0 0
stop_
save_
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