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 |
|
|
525688 |
2l8x   |
17430 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 22.5
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 12.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 65.622
_Stereo_assign_list.Total_e_high_states 128.909
_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 TRP QB 34 no 85.0 31.5 0.012 0.039 0.027 4 0 no 0.332 0 0
1 3 CYS QB 33 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 5 TYR QB 36 no 100.0 100.0 0.062 0.062 0.000 3 0 no 0.391 0 0
1 7 TYR QB 22 no 45.0 11.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 9 ARG QB 8 no 100.0 49.6 7.794 15.718 7.924 9 3 yes 2.896 20 25
1 9 ARG QD 23 no 75.0 80.1 2.274 2.839 0.565 6 5 no 0.726 0 9
1 10 ILE QG 26 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.014 0 0
1 11 ARG QB 7 no 95.0 20.4 0.002 0.010 0.008 10 0 no 0.204 0 0
1 13 VAL QG 21 yes 100.0 99.7 0.304 0.305 0.001 6 0 no 0.058 0 0
1 14 LEU QB 11 no 45.0 66.7 0.006 0.008 0.003 8 4 no 0.166 0 0
1 14 LEU QD 1 yes 100.0 93.0 5.603 6.022 0.419 17 6 yes 1.329 5 5
1 17 TYR QB 20 no 100.0 93.0 0.038 0.040 0.003 6 0 no 0.081 0 0
1 18 ARG QB 32 no 25.0 4.0 0.002 0.038 0.037 4 0 no 0.350 0 0
1 18 ARG QG 25 no 10.0 53.1 0.021 0.039 0.018 5 0 no 0.426 0 0
1 19 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QD 39 no 10.0 99.3 0.060 0.060 0.000 2 0 no 0.076 0 0
1 19 ARG QG 19 no 90.0 94.5 0.074 0.078 0.004 6 0 no 0.222 0 0
1 20 CYS QB 30 no 100.0 100.0 0.089 0.089 0.000 4 0 no 0.000 0 0
1 21 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 ARG QB 14 no 80.0 80.8 0.083 0.103 0.020 7 0 no 0.699 0 4
2 2 TRP QB 29 no 85.0 100.0 0.192 0.192 0.000 4 0 no 0.033 0 0
2 3 CYS QB 24 no 100.0 91.6 0.087 0.095 0.008 5 0 no 0.119 0 0
2 5 TYR QB 18 yes 100.0 91.1 0.285 0.313 0.028 6 0 no 0.192 0 0
2 7 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 VAL QG 3 yes 100.0 99.9 15.203 15.222 0.019 13 2 no 0.153 0 0
2 9 ARG QB 4 no 90.0 10.0 5.744 57.437 51.693 11 0 yes 6.495 40 40
2 10 ILE QG 13 no 80.0 17.1 0.874 5.121 4.247 7 0 yes 2.542 20 21
2 11 ARG QB 6 no 100.0 100.0 0.037 0.037 0.000 10 0 no 0.323 0 0
2 13 VAL QG 17 yes 100.0 98.7 1.646 1.668 0.022 6 0 no 0.180 0 0
2 14 LEU QB 15 no 100.0 97.2 0.086 0.088 0.002 7 3 no 0.278 0 0
2 14 LEU QD 2 yes 100.0 99.9 20.443 20.473 0.030 16 3 no 0.142 0 0
2 15 VAL QG 12 yes 100.0 99.9 1.291 1.292 0.001 7 0 no 0.116 0 0
2 16 ARG QB 5 yes 85.0 83.7 0.163 0.194 0.032 10 0 no 0.400 0 0
2 17 TYR QB 16 no 100.0 41.3 0.009 0.023 0.013 6 0 no 0.188 0 0
2 18 ARG QD 40 no 65.0 3.5 0.008 0.223 0.215 1 0 yes 1.101 1 9
2 19 ARG QB 10 no 40.0 40.4 0.079 0.195 0.116 8 1 no 0.646 0 2
2 19 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 ARG QG 9 yes 100.0 49.1 0.139 0.282 0.143 8 1 no 0.342 0 0
2 20 CYS QB 27 no 100.0 98.8 0.094 0.095 0.001 4 0 no 0.074 0 0
2 21 TRP QB 35 no 70.0 95.8 0.486 0.507 0.021 3 0 no 0.640 0 1
stop_
save_
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