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 |
|
|
534676 |
2la1   |
6915 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2la1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.160
_Stereo_assign_list.Total_e_high_states 30.455
_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 ARG QD 18 no 55.0 95.9 0.193 0.202 0.008 7 0 no 0.152 0 0
1 2 ILE QG 29 no 100.0 86.2 0.380 0.441 0.061 5 0 no 0.302 0 0
1 3 CYS QB 16 no 15.0 94.0 0.094 0.100 0.006 9 4 no 0.180 0 0
1 4 TYR QB 8 no 5.0 12.1 0.000 0.003 0.003 11 2 no 0.135 0 0
1 5 ASN QD 35 no 30.0 61.7 0.033 0.053 0.020 5 4 no 0.208 0 0
1 6 HIS QB 43 no 80.0 91.7 0.416 0.454 0.038 4 0 no 0.328 0 0
1 7 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLY QA 25 no 25.0 62.3 0.003 0.005 0.002 6 0 no 0.147 0 0
1 11 PRO QD 60 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.196 0 0
1 12 PRO QD 59 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.289 0 0
1 12 PRO QG 58 no 100.0 89.7 0.020 0.022 0.002 2 0 no 0.314 0 0
1 15 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QG 63 no 65.0 99.9 2.006 2.008 0.002 2 2 no 0.091 0 0
1 17 CYS QB 5 no 40.0 99.5 0.034 0.034 0.000 12 4 no 0.041 0 0
1 18 GLN QB 41 no 100.0 0.0 0.000 0.049 0.049 4 0 no 0.310 0 0
1 18 GLN QE 67 no 65.0 90.0 0.096 0.107 0.011 1 0 no 0.147 0 0
1 18 GLN QG 57 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.167 0 0
1 19 GLU QB 6 no 100.0 98.0 1.716 1.750 0.034 11 0 no 0.227 0 0
1 20 ASP QB 24 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.144 0 0
1 21 SER QB 7 no 100.0 99.4 1.057 1.063 0.006 11 2 no 0.153 0 0
1 22 CYS QB 2 no 100.0 99.0 0.643 0.650 0.007 15 4 no 0.180 0 0
1 23 TYR QB 4 no 100.0 99.2 0.460 0.464 0.004 12 0 no 0.175 0 0
1 23 TYR QD 62 no 50.0 73.6 0.403 0.547 0.144 2 1 no 0.121 0 0
1 24 LYS QB 33 no 40.0 92.5 0.327 0.353 0.027 5 1 no 0.302 0 0
1 24 LYS QG 34 no 95.0 97.4 0.838 0.861 0.023 5 3 no 0.368 0 0
1 25 ASN QB 10 no 100.0 95.6 0.330 0.345 0.015 10 0 no 0.193 0 0
1 25 ASN QD 19 no 95.0 88.9 1.348 1.516 0.168 7 3 yes 1.508 1 2
1 27 TRP QB 49 no 100.0 98.5 0.566 0.574 0.009 3 0 no 0.139 0 0
1 29 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ILE QG 55 no 75.0 99.0 0.260 0.263 0.003 2 0 no 0.221 0 0
1 33 ILE QG 28 no 100.0 98.1 0.807 0.823 0.016 5 0 no 0.190 0 0
1 34 ARG QG 15 no 20.0 28.1 0.012 0.043 0.031 9 2 no 0.213 0 0
1 35 ARG QB 23 no 100.0 100.0 0.019 0.019 0.000 6 0 no 0.173 0 0
1 35 ARG QG 32 no 30.0 96.2 0.018 0.018 0.001 5 1 no 0.118 0 0
1 36 GLY QA 39 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.158 0 0
1 37 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 GLY QA 17 no 45.0 85.4 0.021 0.024 0.004 7 0 no 0.123 0 0
1 39 CYS QB 3 no 80.0 92.7 0.502 0.542 0.040 13 5 no 0.233 0 0
1 40 PHE QB 31 no 100.0 99.9 1.163 1.164 0.001 5 1 no 0.076 0 0
1 42 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 44 no 100.0 90.9 0.409 0.450 0.041 4 1 no 0.246 0 0
1 43 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 GLY QA 22 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.163 0 0
1 45 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QB 27 no 90.0 97.9 0.110 0.113 0.002 5 0 no 0.107 0 0
1 47 PRO QD 46 no 100.0 82.6 0.085 0.104 0.018 3 0 no 0.189 0 0
1 47 PRO QG 21 no 100.0 100.0 0.117 0.117 0.000 6 0 no 0.000 0 0
1 48 GLY QA 52 no 100.0 100.0 0.022 0.022 0.000 2 0 no 0.164 0 0
1 49 PRO QB 14 no 100.0 99.0 0.572 0.577 0.005 9 0 no 0.136 0 0
1 49 PRO QD 20 no 55.0 90.8 0.146 0.161 0.015 6 0 no 0.198 0 0
1 49 PRO QG 38 no 60.0 97.1 0.248 0.255 0.008 4 0 no 0.342 0 0
1 50 TYR QB 26 no 10.0 96.5 0.012 0.013 0.000 5 0 no 0.095 0 0
1 50 TYR QD 66 no 5.0 96.4 0.010 0.011 0.000 1 0 no 0.088 0 0
1 51 CYS QB 9 no 100.0 94.5 0.662 0.701 0.038 11 4 no 0.256 0 0
1 52 CYS QB 12 no 75.0 96.7 1.226 1.268 0.041 10 4 no 0.261 0 0
1 53 GLU QB 30 no 100.0 99.4 1.740 1.751 0.011 5 1 no 0.177 0 0
1 54 SER QB 37 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.154 0 0
1 55 ASP QB 36 no 70.0 90.6 0.152 0.168 0.016 4 0 no 0.251 0 0
1 56 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QG 45 no 75.0 99.7 0.276 0.277 0.001 3 0 no 0.086 0 0
1 57 CYS QB 11 no 35.0 99.2 0.011 0.011 0.000 10 4 no 0.030 0 0
1 58 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ASN QD 1 no 100.0 99.3 8.746 8.812 0.065 25 5 no 0.228 0 0
1 59 LEU QB 64 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 LEU QD 50 no 90.0 91.0 0.984 1.081 0.097 2 0 no 0.590 0 4
stop_
save_
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