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 |
|
|
606159 |
5jxv   |
30088 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jxv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 23.6
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.065
_Stereo_assign_list.Total_e_high_states 60.904
_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 GLN QB 9 no 100.0 100.0 1.285 1.286 0.001 11 0 no 0.068 0 0
1 2 GLN QE 41 no 55.0 48.9 0.255 0.522 0.267 4 0 no 0.748 0 10
1 2 GLN QG 40 no 100.0 100.0 0.279 0.279 0.000 4 0 no 0.000 0 0
1 3 TYR QB 39 no 50.0 8.7 0.077 0.890 0.813 4 0 yes 1.638 8 11
1 4 LYS QB 18 no 65.0 87.7 0.176 0.201 0.025 8 0 yes 1.389 2 3
1 4 LYS QD 52 no 25.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 5 LEU QB 21 yes 100.0 99.8 3.845 3.854 0.009 8 2 no 0.280 0 0
1 5 LEU QD 1 no 60.0 10.8 0.149 1.380 1.230 26 6 yes 2.361 6 15
1 6 ILE QG 29 no 100.0 100.0 2.121 2.121 0.000 6 0 no 0.090 0 0
1 7 LEU QB 17 no 50.0 18.4 0.014 0.075 0.061 8 0 no 0.635 0 1
1 7 LEU QD 6 no 70.0 58.5 2.872 4.906 2.034 13 2 yes 1.548 5 18
1 8 ASN QB 20 yes 100.0 100.0 0.139 0.139 0.000 8 2 no 0.023 0 0
1 8 ASN QD 13 no 100.0 98.7 0.853 0.865 0.012 10 5 no 0.433 0 0
1 9 GLY QA 16 yes 100.0 99.6 0.414 0.416 0.002 9 2 no 0.097 0 0
1 10 LYS QE 43 no 10.0 75.8 0.004 0.005 0.001 4 2 no 0.158 0 0
1 12 LEU QB 38 yes 100.0 100.0 0.190 0.190 0.000 4 0 no 0.000 0 0
1 12 LEU QD 8 no 75.0 97.5 2.597 2.665 0.068 11 0 no 0.487 0 0
1 13 LYS QB 42 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 13 LYS QD 15 no 50.0 62.0 0.031 0.050 0.019 9 2 no 0.804 0 1
1 13 LYS QE 12 no 75.0 73.3 0.379 0.517 0.138 10 5 no 0.063 0 0
1 13 LYS QG 11 no 100.0 99.9 0.377 0.378 0.000 10 0 no 0.037 0 0
1 14 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 VAL QG 28 no 65.0 5.4 0.006 0.103 0.098 6 0 no 0.560 0 7
1 22 ASP QB 33 yes 100.0 100.0 0.140 0.140 0.000 5 0 no 0.000 0 0
1 27 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QB 14 no 25.0 35.0 0.140 0.401 0.260 9 0 no 0.852 0 8
1 28 LYS QD 27 no 35.0 82.0 0.132 0.161 0.029 6 0 no 0.520 0 1
1 28 LYS QG 24 yes 95.0 98.4 0.164 0.167 0.003 7 0 no 0.190 0 0
1 29 VAL QG 3 no 100.0 99.9 1.174 1.176 0.002 17 0 no 0.115 0 0
1 30 PHE QB 26 no 25.0 2.0 0.011 0.561 0.549 7 2 no 0.978 0 6
1 31 LYS QB 23 yes 100.0 99.9 1.332 1.333 0.001 7 0 no 0.089 0 0
1 31 LYS QD 37 no 95.0 99.4 0.264 0.266 0.002 4 0 no 0.157 0 0
1 31 LYS QE 45 no 65.0 55.4 0.087 0.158 0.070 3 0 no 0.506 0 3
1 31 LYS QG 50 no 95.0 98.2 0.039 0.040 0.001 2 0 no 0.360 0 0
1 32 GLN QE 36 yes 100.0 100.0 3.059 3.059 0.001 4 0 no 0.044 0 0
1 33 TYR QB 49 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QD 48 no 60.0 77.1 0.150 0.195 0.045 2 0 no 0.802 0 1
1 36 ASP QB 19 yes 85.0 96.0 1.030 1.074 0.043 8 1 no 0.511 0 1
1 37 ASN QB 34 no 100.0 97.2 1.141 1.174 0.033 5 1 no 0.511 0 1
1 37 ASN QD 54 no 100.0 100.0 0.730 0.730 0.000 1 0 no 0.000 0 0
1 38 GLY QA 47 yes 100.0 100.0 1.338 1.338 0.000 2 0 no 0.012 0 0
1 39 VAL QG 4 no 55.0 41.6 1.658 3.984 2.326 17 1 yes 1.937 34 34
1 40 ASP QB 25 no 100.0 99.4 1.877 1.888 0.011 7 1 no 0.437 0 0
1 41 GLY QA 31 no 25.0 42.5 0.086 0.203 0.116 6 2 yes 1.051 1 2
1 42 GLU QB 22 no 90.0 59.1 0.356 0.603 0.247 7 0 yes 1.578 2 3
1 43 TRP QB 35 no 100.0 100.0 0.017 0.017 0.000 4 0 no 0.152 0 0
1 45 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 ASP QB 5 yes 95.0 91.0 2.248 2.469 0.221 14 0 yes 1.672 2 3
1 47 ASP QB 32 no 50.0 88.1 0.042 0.048 0.006 5 0 no 0.336 0 0
1 50 LYS QB 46 yes 100.0 99.7 0.111 0.112 0.000 3 1 no 0.028 0 0
1 50 LYS QE 30 no 55.0 8.1 0.096 1.184 1.087 6 1 yes 1.530 10 16
1 50 LYS QG 44 no 65.0 48.9 1.146 2.346 1.199 3 0 yes 1.665 7 14
1 52 PHE QB 7 no 100.0 100.0 0.417 0.417 0.000 12 4 no 0.025 0 0
1 54 VAL QG 2 yes 95.0 94.9 10.577 11.143 0.566 22 2 yes 1.688 4 7
1 56 GLU QB 10 no 100.0 87.2 3.201 3.671 0.470 11 4 no 0.437 0 0
stop_
save_
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