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 |
|
|
573417 |
2mg5   |
19586 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mg5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 20
_Stereo_assign_list.Total_e_low_states 2.364
_Stereo_assign_list.Total_e_high_states 99.662
_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 12 PHE QB 47 no 5.0 83.2 0.005 0.006 0.001 2 0 no 0.099 0 0
1 18 LEU QD 20 no 100.0 100.0 0.386 0.386 0.000 7 0 no 0.032 0 0
1 21 LYS QG 7 no 100.0 98.3 1.335 1.358 0.023 12 0 no 0.171 0 0
1 22 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 24 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLY QA 39 no 100.0 99.6 1.408 1.413 0.005 4 0 no 0.103 0 0
1 32 LEU QD 27 no 100.0 99.6 3.442 3.457 0.015 6 0 no 0.275 0 0
1 33 GLY QA 22 no 80.0 39.9 0.147 0.367 0.221 7 2 no 0.499 0 0
1 39 LEU QD 38 no 100.0 100.0 0.866 0.866 0.000 4 0 no 0.056 0 0
1 40 GLY QA 31 no 100.0 100.0 0.017 0.017 0.000 5 0 no 0.148 0 0
1 42 ASN QB 19 no 100.0 94.7 1.851 1.955 0.104 7 0 no 0.335 0 0
1 43 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 LEU QD 2 no 100.0 98.8 6.379 6.457 0.079 16 2 no 0.452 0 0
1 55 VAL QG 4 no 100.0 99.8 5.976 5.989 0.013 13 0 no 0.128 0 0
1 56 ASP QB 26 no 95.0 97.9 1.663 1.699 0.036 6 0 no 0.326 0 0
1 58 ASP QB 30 no 100.0 100.0 0.091 0.091 0.000 5 0 no 0.000 0 0
1 60 ASN QB 25 no 100.0 95.7 2.539 2.652 0.113 6 0 no 0.296 0 0
1 61 GLY QA 11 no 100.0 50.0 0.197 0.393 0.197 10 0 no 0.394 0 0
1 64 ASP QB 37 no 30.0 92.3 0.090 0.098 0.008 4 0 no 0.125 0 0
1 69 LEU QD 36 no 100.0 100.0 0.814 0.814 0.000 4 0 no 0.016 0 0
1 82 GLU QB 42 no 95.0 99.6 0.264 0.265 0.001 4 1 no 0.099 0 0
1 82 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 91 VAL QG 5 no 100.0 99.5 16.756 16.838 0.083 13 1 no 0.257 0 0
1 93 ASP QB 10 no 75.0 88.4 0.481 0.545 0.063 10 0 no 0.245 0 0
1 94 LYS QG 12 no 100.0 97.3 2.394 2.460 0.066 10 1 no 0.244 0 0
1 95 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LEU QD 9 no 100.0 97.3 16.634 17.101 0.467 10 0 no 0.453 0 0
1 106 ARG QD 21 no 100.0 98.2 4.460 4.544 0.084 7 1 no 0.286 0 0
1 108 VAL QG 8 no 100.0 100.0 6.341 6.341 0.000 11 1 no 0.002 0 0
1 111 ASN QB 18 no 10.0 92.2 0.066 0.071 0.006 7 0 no 0.142 0 0
1 113 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LYS QG 15 no 100.0 100.0 0.771 0.771 0.000 8 0 no 0.029 0 0
1 116 LEU QD 17 no 100.0 98.5 2.780 2.821 0.041 7 0 no 0.271 0 0
1 118 ASP QB 24 no 100.0 98.8 1.361 1.378 0.017 6 0 no 0.179 0 0
1 121 VAL QG 3 no 100.0 97.9 7.837 8.002 0.165 14 1 no 0.316 0 0
1 122 ASP QB 14 no 100.0 73.8 0.831 1.125 0.294 8 0 no 0.498 0 0
1 129 ASP QB 16 no 100.0 90.9 0.941 1.036 0.095 7 0 no 0.227 0 0
1 131 ASP QB 33 no 100.0 98.8 0.338 0.342 0.004 4 0 no 0.077 0 0
1 133 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 134 GLY QA 23 no 100.0 99.8 2.006 2.010 0.004 6 0 no 0.127 0 0
1 136 VAL QG 1 no 100.0 96.6 3.300 3.414 0.115 17 0 no 0.273 0 0
1 142 VAL QG 6 no 100.0 96.3 1.054 1.095 0.041 12 0 no 0.358 0 0
2 5 VAL QG 13 no 80.0 99.6 0.280 0.281 0.001 9 0 no 0.106 0 0
2 7 ASN QB 29 no 35.0 99.9 0.071 0.071 0.000 5 0 no 0.032 0 0
2 9 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 12 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 LEU QD 28 no 95.0 99.8 1.129 1.131 0.002 5 0 no 0.101 0 0
stop_
save_
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