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 |
|
|
430548 |
2joo   |
15405 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2joo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 41
_Stereo_assign_list.Swap_percentage 60.3
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.955
_Stereo_assign_list.Total_e_high_states 99.857
_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 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.038 0 0
1 2 VAL QG 39 no 100.0 100.0 0.255 0.255 0.000 10 1 no 0.000 0 0
1 3 TYR QB 8 yes 100.0 99.8 2.415 2.420 0.005 23 6 no 0.141 0 0
1 3 TYR QD 67 yes 90.0 99.5 8.634 8.679 0.045 2 0 no 0.734 0 2
1 3 TYR QE 64 yes 90.0 86.3 7.198 8.338 1.140 3 0 yes 3.883 2 2
1 6 CYS QB 15 yes 100.0 95.1 4.819 5.069 0.249 17 5 no 0.343 0 0
1 8 GLU QB 28 yes 95.0 95.6 0.380 0.397 0.017 14 6 no 0.218 0 0
1 8 GLU QG 53 no 95.0 95.8 0.021 0.022 0.001 7 3 no 0.302 0 0
1 9 SER QB 14 yes 100.0 99.9 0.700 0.701 0.001 17 0 no 0.051 0 0
1 10 GLY QA 22 yes 100.0 99.0 1.671 1.689 0.018 15 4 no 0.157 0 0
1 11 GLN QB 21 yes 100.0 99.6 3.665 3.678 0.013 16 6 no 0.198 0 0
1 11 GLN QE 7 no 100.0 89.2 4.888 5.481 0.593 25 16 no 0.868 0 1
1 11 GLN QG 17 yes 100.0 81.4 0.938 1.151 0.214 17 7 no 0.226 0 0
1 12 ASN QB 24 yes 100.0 87.0 2.713 3.118 0.406 15 6 no 0.142 0 0
1 12 ASN QD 4 yes 100.0 25.0 0.517 2.065 1.548 26 11 yes 0.638 0 22
1 13 LEU QD 2 no 75.0 95.1 0.058 0.060 0.003 30 11 no 0.078 0 0
1 14 CYS QB 6 yes 100.0 47.7 1.590 3.330 1.741 25 12 no 0.258 0 0
1 15 LEU QB 3 yes 100.0 74.5 1.624 2.181 0.557 26 7 no 0.387 0 0
1 15 LEU QD 1 no 100.0 99.0 4.555 4.600 0.046 43 12 no 0.161 0 0
1 16 CYS QB 30 yes 100.0 99.3 1.284 1.293 0.008 14 7 no 0.153 0 0
1 17 GLU QB 20 yes 100.0 91.1 6.144 6.748 0.603 16 6 no 0.733 0 2
1 18 GLY QA 48 yes 100.0 99.8 0.515 0.516 0.001 8 2 no 0.104 0 0
1 19 SER QB 31 no 95.0 76.0 0.075 0.098 0.024 13 6 no 0.543 0 1
1 20 ASN QB 29 yes 100.0 97.6 4.161 4.262 0.102 14 7 no 0.089 0 0
1 20 ASN QD 52 no 100.0 99.2 1.895 1.910 0.015 8 5 no 0.193 0 0
1 22 CYS QB 11 yes 100.0 70.7 3.862 5.461 1.599 18 4 no 0.198 0 0
1 23 GLY QA 16 yes 100.0 99.9 2.699 2.703 0.004 17 6 no 0.168 0 0
1 24 GLN QE 62 no 10.0 98.5 0.003 0.003 0.000 4 2 no 0.028 0 0
1 25 GLY QA 36 yes 100.0 99.1 0.961 0.970 0.008 11 2 no 0.162 0 0
1 26 ASN QB 10 yes 100.0 99.9 2.384 2.385 0.001 19 3 no 0.063 0 0
1 26 ASN QD 54 no 80.0 99.4 0.253 0.254 0.002 7 4 no 0.168 0 0
1 27 LYS QD 37 yes 100.0 100.0 3.088 3.089 0.001 11 7 no 0.094 0 0
1 27 LYS QE 45 yes 100.0 100.0 0.598 0.598 0.000 10 8 no 0.006 0 0
1 27 LYS QG 13 yes 100.0 70.2 0.569 0.811 0.242 18 9 no 0.130 0 0
1 28 CYS QB 34 yes 90.0 96.0 0.185 0.193 0.008 11 0 no 0.189 0 0
1 29 ILE QG 27 yes 100.0 98.9 0.835 0.844 0.009 14 0 no 0.127 0 0
1 31 GLY QA 32 yes 80.0 62.8 0.510 0.813 0.302 13 9 no 0.271 0 0
1 32 ARG QB 51 no 90.0 63.7 0.002 0.003 0.001 8 4 no 0.236 0 0
1 32 ARG QD 59 yes 80.0 99.8 0.433 0.433 0.001 5 2 no 0.073 0 0
1 33 GLY QA 42 yes 100.0 88.0 1.238 1.407 0.169 10 5 no 0.329 0 0
1 34 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 SER QB 12 yes 75.0 42.7 1.801 4.221 2.420 18 9 no 0.329 0 0
1 36 LYS QB 23 no 95.0 96.6 0.097 0.100 0.003 15 5 no 0.851 0 3
1 36 LYS QD 58 no 40.0 83.5 0.033 0.040 0.007 5 1 no 0.538 0 2
1 36 LYS QG 56 yes 80.0 99.1 0.964 0.973 0.009 6 3 no 0.201 0 0
1 37 ASN QD 38 no 100.0 97.1 0.362 0.373 0.011 10 0 no 0.216 0 0
1 38 GLN QB 33 yes 100.0 95.8 0.181 0.189 0.008 12 3 no 0.247 0 0
1 38 GLN QE 60 no 95.0 99.8 0.132 0.132 0.000 5 4 no 0.052 0 0
1 38 GLN QG 44 no 45.0 97.3 0.188 0.193 0.005 10 6 no 0.696 0 2
1 39 CYS QB 47 yes 95.0 97.5 0.396 0.407 0.010 8 2 no 0.085 0 0
1 40 VAL QG 5 no 85.0 80.1 0.722 0.901 0.179 25 5 yes 1.131 1 5
1 42 GLY QA 46 no 40.0 6.2 0.000 0.001 0.001 9 3 no 0.063 0 0
1 43 GLU QG 57 no 95.0 7.2 0.000 0.001 0.001 5 1 no 0.135 0 0
1 44 GLY QA 9 yes 90.0 47.2 0.250 0.530 0.280 21 8 no 0.105 0 0
1 46 PRO QB 41 yes 100.0 99.8 0.137 0.137 0.000 10 5 no 0.044 0 0
1 46 PRO QD 40 no 15.0 100.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 46 PRO QG 65 yes 100.0 100.0 0.538 0.538 0.000 3 1 no 0.000 0 0
1 47 LYS QB 43 no 95.0 93.5 0.059 0.063 0.004 10 6 no 0.382 0 0
1 47 LYS QD 18 yes 100.0 98.6 0.469 0.475 0.006 17 8 no 0.258 0 0
1 47 LYS QE 26 yes 100.0 76.6 0.491 0.641 0.150 15 9 no 0.489 0 0
1 47 LYS QG 25 no 35.0 80.5 0.124 0.154 0.030 15 9 no 0.919 0 3
1 48 PRO QB 50 no 85.0 95.6 0.089 0.093 0.004 8 4 no 0.577 0 3
1 48 PRO QD 19 yes 100.0 76.4 0.329 0.430 0.102 17 14 no 0.919 0 2
1 48 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 GLN QB 55 no 70.0 54.0 0.009 0.017 0.008 6 1 no 0.222 0 0
1 49 GLN QE 66 no 5.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 49 GLN QG 49 yes 100.0 98.5 1.022 1.037 0.015 8 3 no 0.174 0 0
1 51 HIS QB 63 yes 95.0 97.3 0.176 0.181 0.005 3 0 no 0.311 0 0
stop_
save_
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