NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
371946 |
1cx1   |
4706 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cx1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 0.089
_Stereo_assign_list.Total_e_high_states 56.923
_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 9 LEU QB 33 no 95.5 100.0 1.712 1.713 0.001 8 3 no 0.051 0 0
1 9 LEU QD 20 no 86.4 100.0 5.071 5.071 0.000 10 3 no 0.001 0 0
1 10 LEU QB 19 no 100.0 99.1 1.451 1.463 0.013 10 3 no 0.155 0 0
1 10 LEU QD 8 no 81.8 100.0 5.166 5.166 0.000 15 3 no 0.048 0 0
1 12 HIS QB 25 no 100.0 100.0 1.992 1.992 0.000 9 0 no 0.049 0 0
1 15 PHE QB 29 no 100.0 100.0 0.185 0.185 0.000 8 0 no 0.013 0 0
1 17 GLU QB 24 no 100.0 0.1 0.000 0.005 0.005 9 0 no 0.194 0 0
1 19 LEU QD 39 no 72.7 99.8 0.792 0.794 0.002 7 0 no 0.156 0 0
1 23 SER QB 38 no 100.0 99.5 0.050 0.051 0.000 7 0 no 0.064 0 0
1 24 LEU QD 28 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.092 0 0
1 28 SER QB 32 no 100.0 100.0 0.291 0.291 0.000 8 2 no 0.008 0 0
1 32 PHE QB 37 no 95.5 100.0 0.749 0.749 0.000 7 0 no 0.027 0 0
1 39 VAL QG 5 no 100.0 100.0 2.200 2.200 0.000 16 2 no 0.007 0 0
1 40 ASP QB 40 no 100.0 100.0 0.498 0.498 0.000 7 2 no 0.001 0 0
1 41 LEU QB 23 no 100.0 99.3 0.082 0.082 0.001 10 4 no 0.082 0 0
1 41 LEU QD 4 no 100.0 100.0 1.406 1.406 0.000 18 6 no 0.047 0 0
1 45 GLN QB 31 no 100.0 99.8 2.592 2.598 0.006 8 1 no 0.171 0 0
1 45 GLN QE 56 no 100.0 100.0 0.442 0.442 0.000 4 0 no 0.025 0 0
1 47 ASN QB 22 no 13.6 99.9 0.055 0.055 0.000 10 4 no 0.037 0 0
1 47 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 TRP QB 48 no 100.0 100.0 0.018 0.018 0.000 5 0 no 0.005 0 0
1 50 ASP QB 49 no 100.0 100.0 1.313 1.313 0.000 5 1 no 0.021 0 0
1 53 LEU QD 7 no 100.0 99.6 0.903 0.907 0.004 15 0 no 0.113 0 0
1 55 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 ASN QB 21 no 100.0 99.4 0.559 0.562 0.003 10 4 no 0.118 0 0
1 56 ASN QD 34 no 100.0 100.0 0.126 0.126 0.000 8 4 no 0.000 0 0
1 64 GLU QB 16 no 100.0 99.3 0.182 0.183 0.001 10 0 no 0.061 0 0
1 65 SER QB 44 no 100.0 100.0 0.481 0.481 0.000 6 0 no 0.017 0 0
1 66 TYR QB 26 no 86.4 97.4 0.519 0.533 0.014 9 1 no 0.159 0 0
1 67 VAL QG 6 no 100.0 100.0 2.195 2.195 0.000 15 0 no 0.056 0 0
1 68 LEU QB 30 no 90.9 99.5 0.289 0.290 0.001 8 1 no 0.111 0 0
1 68 LEU QD 18 no 95.5 100.0 3.931 3.931 0.000 10 1 no 0.042 0 0
1 70 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.053 0 0
1 73 SER QB 27 no 100.0 100.0 1.390 1.390 0.000 8 0 no 0.026 0 0
1 77 ASP QB 43 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 80 VAL QG 46 no 36.4 100.0 0.031 0.031 0.000 6 4 no 0.015 0 0
1 82 VAL QG 1 no 59.1 99.7 0.183 0.183 0.001 22 0 no 0.047 0 0
1 83 LEU QD 14 no 100.0 100.0 2.906 2.906 0.000 11 0 no 0.005 0 0
1 86 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.022 0 0
1 91 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 PHE QB 36 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.004 0 0
1 97 GLN QE 54 no 9.1 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLY QA 61 no 50.0 100.0 0.062 0.062 0.000 1 0 no 0.000 0 0
1 99 SER QB 53 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.091 0 0
1 102 LEU QB 9 no 100.0 100.0 3.309 3.309 0.000 14 2 no 0.033 0 0
1 102 LEU QD 3 no 72.7 99.9 0.486 0.487 0.000 18 4 no 0.067 0 0
1 111 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 PHE QB 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 116 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 LEU QD 13 no 100.0 99.2 1.622 1.634 0.013 11 0 no 0.258 0 0
1 119 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 128 GLN QE 51 no 77.3 100.0 0.242 0.242 0.000 4 0 no 0.004 0 0
1 131 PHE QB 17 no 100.0 99.9 0.459 0.460 0.000 10 1 no 0.062 0 0
1 133 LEU QD 2 no 100.0 100.0 2.771 2.771 0.000 19 3 no 0.049 0 0
1 135 LYS QB 58 no 100.0 100.0 0.180 0.180 0.000 3 0 no 0.034 0 0
1 139 TYR QB 15 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.105 0 0
1 141 PHE QB 12 no 86.4 100.0 0.437 0.437 0.000 12 4 no 0.000 0 0
1 142 CYS QB 35 no 100.0 99.7 4.180 4.193 0.013 7 0 no 0.203 0 0
1 144 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 145 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 LEU QD 11 no 100.0 100.0 3.323 3.324 0.001 12 1 no 0.099 0 0
stop_
save_
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