NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388577 |
1n8m   |
5676 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n8m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 28.6
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 16.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 15.732
_Stereo_assign_list.Total_e_high_states 84.997
_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 1 ILE QG 40 no 100.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
1 2 GLU QB 35 no 20.0 87.3 0.001 0.001 0.000 6 0 no 0.030 0 0
1 4 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 5 ARG QB 30 yes 100.0 100.0 1.037 1.037 0.000 8 0 no 0.000 0 0
1 5 ARG QD 52 yes 90.0 78.7 0.930 1.181 0.251 2 1 no 0.000 0 0
1 5 ARG QG 50 no 100.0 100.0 0.040 0.040 0.000 2 0 no 0.000 0 0
1 6 CYS QB 13 yes 100.0 82.8 4.324 5.220 0.896 14 4 no 0.091 0 0
1 7 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 8 GLY QA 28 yes 100.0 99.6 1.081 1.086 0.005 9 3 no 0.061 0 0
1 9 SER QB 48 no 70.0 78.1 0.727 0.931 0.204 3 1 yes 1.107 4 14
1 10 ARG QB 25 no 100.0 99.8 1.493 1.495 0.003 10 2 no 0.080 0 0
1 10 ARG QG 47 yes 90.0 99.4 0.119 0.120 0.001 3 0 no 0.084 0 0
1 11 ASP QB 7 no 70.0 16.6 1.013 6.112 5.100 15 3 yes 1.770 7 12
1 12 CYS QB 2 no 100.0 91.3 9.006 9.865 0.859 18 1 no 0.157 0 0
1 13 TYR QB 10 no 100.0 99.6 3.001 3.013 0.012 14 2 no 0.030 0 0
1 14 ARG QB 32 no 100.0 100.0 1.633 1.633 0.000 8 1 no 0.029 0 0
1 14 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 ARG QG 49 no 90.0 92.8 2.659 2.865 0.206 2 0 yes 1.368 1 1
1 15 PRO QB 18 no 100.0 75.7 0.918 1.212 0.295 12 4 no 0.076 0 0
1 15 PRO QD 19 yes 100.0 100.0 1.626 1.626 0.000 11 4 no 0.000 0 0
1 15 PRO QG 16 yes 100.0 99.7 0.137 0.138 0.000 14 6 no 0.050 0 0
1 16 CYS QB 1 no 100.0 99.7 2.233 2.241 0.008 19 6 no 0.111 0 0
1 17 GLN QB 4 no 100.0 88.6 4.388 4.953 0.566 17 9 yes 0.709 0 10
1 17 GLN QE 53 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 GLN QG 17 no 30.0 53.0 0.956 1.804 0.847 13 8 no 0.810 0 1
1 18 LYS QB 27 no 80.0 43.8 0.470 1.072 0.602 9 3 yes 1.697 2 5
1 18 LYS QG 43 no 40.0 75.5 0.012 0.016 0.004 4 1 no 0.171 0 0
1 19 ARG QB 12 yes 100.0 99.8 2.105 2.109 0.004 14 3 no 0.030 0 0
1 19 ARG QD 3 yes 90.0 76.3 1.388 1.820 0.432 17 7 yes 1.704 1 3
1 19 ARG QG 39 yes 100.0 99.7 2.493 2.499 0.006 5 2 no 0.140 0 0
1 21 GLY QA 42 no 100.0 100.0 0.659 0.659 0.000 4 1 no 0.000 0 0
1 22 CYS QB 26 no 90.0 97.8 0.840 0.859 0.019 9 2 no 0.374 0 0
1 23 PRO QB 51 yes 100.0 99.9 0.140 0.140 0.000 2 1 no 0.027 0 0
1 23 PRO QD 29 yes 100.0 79.1 0.531 0.671 0.140 9 6 no 0.027 0 0
1 23 PRO QG 21 no 100.0 66.2 1.412 2.134 0.722 11 9 yes 0.700 0 10
1 24 ASN QB 6 yes 100.0 99.8 0.916 0.918 0.002 16 5 no 0.080 0 0
1 24 ASN QD 20 no 100.0 99.9 2.184 2.186 0.001 11 9 no 0.086 0 0
1 26 LYS QB 14 yes 100.0 97.8 2.237 2.288 0.051 14 5 no 0.660 0 1
1 26 LYS QD 55 no 20.0 44.9 0.013 0.028 0.016 1 0 no 0.393 0 0
1 26 LYS QE 54 no 100.0 82.5 0.001 0.001 0.000 1 0 no 0.090 0 0
1 27 CYS QB 5 no 100.0 91.8 5.022 5.471 0.449 16 4 no 0.039 0 0
1 28 ILE QG 37 no 100.0 99.0 0.100 0.101 0.001 5 0 no 0.101 0 0
1 29 ASN QB 24 no 100.0 100.0 1.376 1.376 0.000 10 2 no 0.000 0 0
1 29 ASN QD 45 no 100.0 100.0 0.050 0.050 0.000 4 2 no 0.548 0 1
1 30 LYS QB 23 no 50.0 14.0 0.013 0.095 0.081 10 2 no 0.430 0 0
1 30 LYS QD 33 no 30.0 21.9 0.357 1.628 1.271 8 4 yes 0.795 0 5
1 32 CYS QB 9 yes 100.0 100.0 2.112 2.112 0.000 14 1 no 0.030 0 0
1 33 LYS QB 8 yes 100.0 40.0 1.268 3.168 1.900 15 5 no 0.713 0 2
1 33 LYS QD 41 no 90.0 56.2 0.045 0.081 0.035 4 1 no 0.448 0 0
1 33 LYS QE 46 no 50.0 100.0 0.060 0.060 0.000 3 0 no 0.000 0 0
1 33 LYS QG 36 no 100.0 100.0 1.183 1.184 0.000 6 1 no 0.042 0 0
1 34 CYS QB 11 no 100.0 99.8 3.664 3.672 0.008 14 3 no 0.111 0 0
1 35 TYR QB 15 no 100.0 99.2 0.176 0.178 0.001 14 6 no 0.086 0 0
1 36 GLY QA 22 no 100.0 99.1 0.350 0.354 0.003 10 2 no 0.181 0 0
1 37 CYS QB 34 no 80.0 43.5 0.446 1.026 0.580 7 2 yes 1.210 3 6
1 38 SER QB 44 no 50.0 67.3 0.304 0.452 0.148 4 2 no 0.205 0 0
stop_
save_
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