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 |
|
|
490453 |
2kxc   |
16909 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kxc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 7.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.406
_Stereo_assign_list.Total_e_high_states 136.334
_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 4 MET QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QE 73 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 7 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QB 29 no 100.0 73.5 3.476 4.732 1.256 12 0 yes 1.653 7 36
1 8 LYS QG 16 yes 95.0 51.3 2.525 4.921 2.396 15 0 yes 1.398 18 43
1 9 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 10 LYS QG 53 no 100.0 0.0 0.000 0.193 0.193 8 4 no 0.838 0 7
1 12 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 13 PHE QB 25 no 100.0 98.8 1.325 1.341 0.017 13 4 no 0.148 0 0
1 14 PRO QB 58 no 100.0 99.9 1.517 1.518 0.001 6 0 no 0.119 0 0
1 14 PRO QD 39 no 100.0 98.7 1.249 1.265 0.017 10 5 no 0.148 0 0
1 15 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 18 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 20 ASN QB 40 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.096 0 0
1 23 LEU QB 19 no 100.0 99.8 1.318 1.320 0.002 15 4 no 0.096 0 0
1 23 LEU QD 4 no 100.0 0.0 0.000 0.004 0.004 20 6 no 0.263 0 0
1 24 LEU QB 12 no 100.0 100.0 7.381 7.382 0.001 17 9 no 0.072 0 0
1 24 LEU QD 1 no 100.0 99.9 13.281 13.295 0.015 40 13 no 0.151 0 0
1 25 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PHE QB 9 no 100.0 99.7 1.636 1.640 0.005 18 5 no 0.259 0 0
1 28 GLN QB 43 no 100.0 99.9 1.903 1.905 0.002 9 2 no 0.147 0 0
1 28 GLN QG 22 no 100.0 0.0 0.000 0.011 0.011 14 4 no 0.246 0 0
1 29 GLY QA 11 no 100.0 87.4 2.241 2.563 0.322 17 8 no 0.838 0 7
1 30 ASP QB 8 no 100.0 0.0 0.000 0.179 0.179 18 4 no 0.546 0 3
1 32 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 34 LEU QB 57 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.177 0 0
1 34 LEU QD 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 35 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 ILE QG 42 yes 90.0 9.3 0.195 2.099 1.904 9 2 yes 1.186 7 45
1 37 PRO QD 35 no 100.0 69.3 3.838 5.539 1.701 11 2 yes 0.977 0 28
1 38 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 38 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.095 0 0
1 41 ASP QB 34 no 100.0 99.8 1.224 1.227 0.003 11 2 no 0.175 0 0
1 42 GLY QA 63 no 100.0 100.0 1.821 1.821 0.000 5 0 no 0.000 0 0
1 43 TRP QB 5 no 100.0 89.1 0.795 0.893 0.097 19 3 no 0.374 0 0
1 44 LEU QB 28 no 100.0 100.0 2.698 2.699 0.001 12 0 no 0.044 0 0
1 44 LEU QD 47 no 0.0 0.0 0.000 0.019 0.019 8 0 no 0.193 0 0
1 45 TYR QB 20 no 100.0 83.8 4.712 5.624 0.912 14 1 yes 0.937 0 21
1 46 GLY QA 3 no 100.0 91.7 4.160 4.537 0.377 24 1 no 0.527 0 7
1 47 GLU QB 33 no 100.0 100.0 1.847 1.847 0.000 11 1 no 0.068 0 0
1 48 HIS QB 2 no 100.0 99.4 4.469 4.496 0.027 29 4 no 0.263 0 0
1 50 VAL QG 24 no 100.0 99.8 14.271 14.306 0.035 13 2 no 0.258 0 0
1 51 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 LYS QB 74 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.049 0 0
1 52 LYS QD 67 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.155 0 0
1 52 LYS QE 51 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.064 0 0
1 52 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QB 6 no 100.0 92.1 1.839 1.995 0.157 19 9 no 0.480 0 0
1 54 ARG QD 50 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.165 0 0
1 54 ARG QG 18 no 100.0 91.0 0.347 0.381 0.034 15 1 no 0.220 0 0
1 55 GLY QA 44 no 100.0 100.0 3.387 3.388 0.001 9 3 no 0.072 0 0
1 56 TRP QB 15 no 100.0 99.9 1.789 1.790 0.001 16 6 no 0.076 0 0
1 57 PHE QB 27 no 100.0 99.9 0.845 0.846 0.001 13 7 no 0.040 0 0
1 58 PRO QD 23 no 100.0 100.0 1.982 1.983 0.001 14 5 no 0.040 0 0
1 59 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 TYR QB 30 no 100.0 100.0 0.805 0.805 0.000 12 3 no 0.000 0 0
1 64 LEU QD 32 no 100.0 100.0 7.590 7.590 0.000 11 0 no 0.020 0 0
1 65 LEU QB 14 no 100.0 84.0 2.499 2.975 0.477 16 0 yes 1.058 1 14
2 28 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.052 0 0
2 29 PRO QB 41 no 100.0 99.9 0.858 0.859 0.001 9 2 no 0.034 0 0
2 29 PRO QD 21 no 100.0 100.0 1.602 1.603 0.001 14 2 no 0.052 0 0
2 29 PRO QG 17 no 100.0 93.5 2.149 2.300 0.150 15 1 no 0.621 0 1
2 30 PRO QB 62 no 100.0 99.5 2.262 2.275 0.012 5 0 no 0.117 0 0
2 30 PRO QD 82 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.034 0 0
2 32 PRO QB 36 no 100.0 99.9 1.392 1.394 0.001 10 0 no 0.050 0 0
2 32 PRO QD 10 no 100.0 99.6 1.431 1.437 0.006 17 6 no 0.092 0 0
2 32 PRO QG 54 no 100.0 100.0 0.574 0.574 0.000 7 1 no 0.008 0 0
2 33 ASN QB 61 no 100.0 95.2 0.179 0.188 0.009 5 0 no 0.124 0 0
2 34 TRP QB 26 no 100.0 99.8 6.836 6.849 0.013 13 7 no 0.106 0 0
2 35 PRO QB 64 no 100.0 99.7 0.595 0.597 0.002 5 2 no 0.049 0 0
2 35 PRO QD 45 no 100.0 99.9 1.553 1.554 0.002 9 4 no 0.046 0 0
2 35 PRO QG 55 no 100.0 99.0 0.836 0.844 0.008 7 3 no 0.106 0 0
2 37 PRO QB 76 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.052 0 0
2 37 PRO QD 7 no 100.0 99.9 1.981 1.983 0.002 18 0 no 0.054 0 0
2 37 PRO QG 31 no 100.0 99.1 0.779 0.786 0.007 11 0 no 0.101 0 0
2 39 PRO QD 13 no 100.0 100.0 2.175 2.176 0.000 16 0 no 0.038 0 0
2 39 PRO QG 56 no 100.0 99.9 0.320 0.320 0.000 6 0 no 0.030 0 0
2 40 PRO QB 66 no 100.0 100.0 1.443 1.443 0.000 4 0 no 0.006 0 0
2 40 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 41 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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