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 |
|
|
565136 |
2m7p   |
19200 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 24.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 12.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.104
_Stereo_assign_list.Total_e_high_states 75.360
_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 VAL QG 15 no 65.0 73.5 0.725 0.986 0.261 12 1 yes 1.980 5 18
1 7 CYS QB 13 no 100.0 100.0 1.632 1.632 0.000 13 6 no 0.052 0 0
1 8 SER QB 34 no 100.0 93.8 0.054 0.057 0.004 8 0 no 0.413 0 0
1 9 LEU QB 33 no 25.0 91.8 0.050 0.055 0.005 9 4 no 0.572 0 1
1 9 LEU QD 35 no 60.0 83.2 0.771 0.926 0.156 8 2 yes 1.398 11 12
1 10 GLY QA 22 yes 100.0 95.7 1.161 1.213 0.053 12 5 no 0.572 0 1
1 11 TYR QB 3 yes 100.0 99.9 3.289 3.293 0.004 19 6 no 0.098 0 0
1 12 PHE QB 23 no 85.0 87.5 0.019 0.022 0.003 12 8 no 0.077 0 0
1 13 PRO QB 26 no 100.0 81.1 2.039 2.513 0.474 10 1 no 0.016 0 0
1 13 PRO QD 25 no 100.0 99.9 0.968 0.969 0.001 11 5 no 0.062 0 0
1 13 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 CYS QB 8 yes 100.0 99.9 0.743 0.744 0.001 15 4 no 0.051 0 0
1 15 GLY QA 36 no 100.0 100.0 2.397 2.397 0.001 8 4 no 0.052 0 0
1 16 ASN QB 41 yes 100.0 99.8 0.547 0.548 0.001 6 2 no 0.122 0 0
1 16 ASN QD 10 no 60.0 53.2 0.126 0.236 0.111 14 6 no 0.571 0 5
1 17 ILE QG 21 no 70.0 10.0 0.062 0.613 0.551 12 5 no 0.646 0 2
1 19 LYS QB 24 no 100.0 100.0 0.382 0.382 0.000 11 4 no 0.008 0 0
1 19 LYS QE 44 no 85.0 41.4 0.038 0.093 0.055 3 0 no 0.959 0 3
1 20 CYS QB 9 no 100.0 99.6 0.668 0.671 0.003 14 5 no 0.098 0 0
1 21 ILE QG 27 yes 100.0 98.7 0.340 0.344 0.005 10 2 no 0.087 0 0
1 22 PRO QB 16 yes 100.0 99.8 5.044 5.054 0.009 12 2 no 0.106 0 0
1 22 PRO QD 29 no 100.0 100.0 0.045 0.045 0.000 9 1 no 0.000 0 0
1 22 PRO QG 11 yes 100.0 100.0 0.131 0.131 0.000 13 0 no 0.000 0 0
1 23 GLN QB 19 no 100.0 100.0 4.107 4.108 0.002 12 3 no 0.070 0 0
1 23 GLN QE 5 no 100.0 85.5 3.187 3.725 0.538 16 8 no 0.015 0 0
1 24 PHE QB 31 no 100.0 100.0 0.042 0.042 0.000 9 2 no 0.000 0 0
1 25 TRP QB 20 yes 100.0 99.1 1.412 1.425 0.012 12 4 no 0.127 0 0
1 26 ARG QB 7 no 100.0 93.1 1.532 1.646 0.114 15 4 no 0.664 0 4
1 26 ARG QD 14 no 65.0 28.4 0.182 0.641 0.458 12 1 yes 1.202 2 7
1 26 ARG QG 12 no 100.0 99.1 3.287 3.318 0.031 13 3 no 0.361 0 0
1 27 CYS QB 37 no 50.0 3.5 0.056 1.596 1.540 8 6 yes 1.651 9 26
1 28 ASP QB 39 no 80.0 59.2 0.029 0.050 0.020 6 0 no 0.567 0 2
1 29 GLY QA 46 yes 100.0 99.7 0.122 0.122 0.000 3 1 no 0.058 0 0
1 30 GLN QB 30 yes 100.0 99.4 1.199 1.205 0.007 9 2 no 0.179 0 0
1 30 GLN QE 47 no 50.0 100.0 0.036 0.036 0.000 3 2 no 0.000 0 0
1 31 VAL QG 1 no 100.0 99.8 26.488 26.531 0.043 26 11 no 0.387 0 0
1 32 ASP QB 18 no 95.0 87.8 0.781 0.889 0.108 12 3 no 0.809 0 1
1 34 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 ASN QB 32 no 20.0 90.9 0.001 0.001 0.000 9 4 no 0.047 0 0
1 35 ASN QD 2 no 95.0 91.4 0.879 0.962 0.082 22 14 no 0.755 0 4
1 36 GLY QA 38 no 95.0 98.0 0.036 0.037 0.001 7 4 no 0.387 0 0
1 37 SER QB 40 no 30.0 85.9 0.177 0.206 0.029 6 1 no 0.755 0 1
1 38 ASP QB 6 no 60.0 24.6 0.083 0.336 0.253 15 1 yes 1.174 2 5
1 39 GLU QB 17 no 100.0 99.9 1.664 1.666 0.002 12 3 no 0.081 0 0
1 39 GLU QG 4 no 100.0 99.0 1.317 1.329 0.013 17 5 no 0.198 0 0
1 40 GLN QB 28 no 55.0 4.6 0.055 1.192 1.138 9 1 yes 1.365 11 26
1 40 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.023 0 0
1 41 GLY QA 48 yes 90.0 98.2 0.159 0.162 0.003 2 0 no 0.116 0 0
1 42 CYS QB 42 yes 85.0 16.2 0.195 1.208 1.013 6 3 no 0.810 0 3
stop_
save_
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