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 |
|
|
387623 |
1mm2   |
5555 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mm2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 15.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.903
_Stereo_assign_list.Total_e_high_states 10.741
_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 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 2 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 4 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 SER QB 59 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.074 0 0
1 7 HIS QB 47 no 5.0 14.7 0.000 0.001 0.001 7 0 no 0.143 0 0
1 8 HIS QB 28 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.108 0 0
1 9 MET QB 19 yes 100.0 96.0 0.449 0.467 0.019 12 1 no 0.520 0 1
1 10 GLU QG 46 no 70.0 57.8 0.028 0.048 0.020 7 0 no 0.339 0 0
1 11 PHE QB 18 no 95.0 56.5 0.004 0.007 0.003 12 0 no 0.304 0 0
1 12 CYS QB 17 yes 85.0 86.0 0.100 0.117 0.016 12 0 no 0.449 0 0
1 13 ARG QB 23 no 45.0 25.3 0.085 0.334 0.249 12 5 yes 1.253 2 5
1 13 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 13 ARG QG 31 no 50.0 49.5 0.017 0.035 0.018 10 6 no 0.520 0 1
1 15 CYS QB 38 no 25.0 62.5 0.018 0.029 0.011 8 0 no 0.268 0 0
1 16 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 16 LYS QD 30 no 5.0 100.0 0.001 0.001 0.000 10 5 no 0.000 0 0
1 16 LYS QG 5 no 25.0 67.2 0.032 0.048 0.016 15 8 no 0.546 0 1
1 17 ASP QB 63 no 75.0 98.8 0.036 0.037 0.000 5 1 no 0.081 0 0
1 18 GLY QA 62 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.081 0 0
1 19 GLY QA 40 yes 100.0 96.0 0.294 0.307 0.012 8 2 no 0.201 0 0
1 20 GLU QB 29 no 10.0 3.8 0.005 0.124 0.119 10 2 no 0.121 0 0
1 20 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 21 LEU QB 15 no 100.0 100.0 0.708 0.708 0.000 13 3 no 0.032 0 0
1 22 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 23 CYS QB 37 yes 90.0 95.3 0.192 0.201 0.009 8 0 no 0.418 0 0
1 24 CYS QB 1 no 95.0 90.7 0.046 0.051 0.005 16 0 no 0.448 0 0
1 25 ASP QB 7 yes 100.0 97.4 1.323 1.358 0.035 14 1 no 0.817 0 1
1 27 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 28 PRO QB 9 no 65.0 99.7 0.325 0.325 0.001 14 4 no 0.072 0 0
1 28 PRO QD 16 no 10.0 100.0 0.001 0.001 0.000 13 5 no 0.000 0 0
1 29 SER QB 53 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 30 SER QB 3 yes 100.0 99.8 0.111 0.111 0.000 16 3 no 0.032 0 0
1 31 TYR QB 8 yes 100.0 99.9 2.964 2.966 0.002 14 2 no 0.111 0 0
1 32 HIS QB 6 no 100.0 100.0 0.850 0.850 0.000 14 0 no 0.018 0 0
1 34 HIS QB 49 no 85.0 100.0 0.056 0.056 0.000 7 1 no 0.000 0 0
1 35 CYS QB 13 no 85.0 72.5 0.035 0.048 0.013 13 0 no 0.349 0 0
1 37 ASN QB 21 no 95.0 78.6 0.015 0.019 0.004 12 4 no 0.539 0 1
1 37 ASN QD 56 no 100.0 100.0 0.003 0.003 0.000 6 4 no 0.130 0 0
1 38 PRO QB 55 no 90.0 95.7 0.273 0.285 0.012 6 3 no 0.492 0 0
1 38 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 38 PRO QG 42 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.125 0 0
1 39 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 40 LEU QB 39 no 85.0 7.7 0.000 0.003 0.002 8 2 no 0.225 0 0
1 41 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 41 PRO QD 12 no 100.0 100.0 0.085 0.085 0.000 14 9 no 0.000 0 0
1 41 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 42 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 44 PRO QB 24 yes 100.0 99.9 0.747 0.748 0.001 11 5 no 0.072 0 0
1 44 PRO QD 11 no 90.0 100.0 0.158 0.158 0.000 14 9 no 0.000 0 0
1 44 PRO QG 26 no 10.0 100.0 0.002 0.002 0.000 11 6 no 0.000 0 0
1 45 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QB 48 no 60.0 38.9 0.029 0.075 0.046 7 1 no 0.817 0 3
1 48 TRP QB 4 yes 100.0 100.0 0.418 0.418 0.000 15 0 no 0.000 0 0
1 49 LEU QB 2 no 100.0 91.2 0.011 0.012 0.001 16 3 no 0.424 0 0
1 50 CYS QB 61 no 25.0 17.3 0.024 0.136 0.112 5 1 no 0.367 0 0
1 51 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 51 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 51 PRO QG 36 no 10.0 100.0 0.012 0.012 0.000 9 6 no 0.000 0 0
1 52 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 52 ARG QD 10 no 95.0 65.5 0.003 0.005 0.002 14 8 no 0.232 0 0
1 52 ARG QG 22 yes 80.0 86.0 0.202 0.235 0.033 12 5 no 0.603 0 1
1 53 CYS QB 20 yes 95.0 53.8 0.149 0.276 0.128 12 4 yes 1.498 1 1
1 56 PRO QB 51 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.266 0 0
1 56 PRO QG 57 no 90.0 76.2 0.023 0.030 0.007 5 0 no 0.486 0 0
1 58 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 61 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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