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 |
|
|
603452 |
2nbb   |
25970 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 25.7
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 34.3
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 30.125
_Stereo_assign_list.Total_e_high_states 187.238
_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 GLY QA 32 no 73.7 44.7 0.036 0.080 0.044 2 1 no 0.724 0 1
1 4 ASN QD 20 no 68.4 72.1 0.471 0.654 0.182 8 0 no 0.993 0 5
1 6 GLN QE 16 yes 94.7 99.2 0.167 0.168 0.001 11 5 no 0.087 0 0
1 8 LEU QD 11 yes 94.7 94.4 11.919 12.627 0.708 15 1 yes 2.030 4 6
1 9 LEU QD 4 no 52.6 24.5 1.926 7.854 5.928 30 11 yes 2.330 59 61
1 12 GLY QA 27 no 94.7 93.5 0.048 0.051 0.003 4 0 no 0.347 0 0
1 13 LEU QD 13 no 47.4 9.8 0.194 1.980 1.786 13 2 yes 1.342 10 44
1 15 GLN QE 21 yes 89.5 99.4 0.596 0.600 0.004 8 4 no 0.100 0 0
1 17 VAL QG 7 yes 100.0 99.9 29.163 29.207 0.044 24 5 no 0.573 0 1
1 21 LEU QD 35 no 94.7 65.6 0.003 0.004 0.002 1 0 no 0.100 0 0
1 26 VAL QG 8 no 100.0 98.4 15.773 16.033 0.260 20 4 yes 1.040 1 7
1 28 GLY QA 26 no 100.0 99.9 1.543 1.545 0.002 4 0 no 0.077 0 0
1 29 LEU QD 14 yes 89.5 95.3 2.519 2.644 0.125 13 3 no 0.822 0 4
1 30 VAL QG 10 no 100.0 99.5 6.499 6.534 0.034 19 4 no 0.377 0 0
1 35 LEU QD 15 no 52.6 30.2 0.715 2.370 1.655 12 3 yes 2.022 15 38
1 43 LEU QD 12 no 100.0 100.0 22.738 22.749 0.011 15 5 no 0.099 0 0
1 47 ASN QD 18 no 10.5 64.2 0.024 0.037 0.013 9 2 no 0.178 0 0
1 50 GLY QA 23 yes 100.0 99.9 2.923 2.926 0.003 6 0 no 0.087 0 0
1 52 LEU QD 9 no 57.9 52.7 4.383 8.319 3.936 19 3 yes 2.319 54 77
1 54 VAL QG 1 no 94.7 84.6 9.327 11.020 1.693 39 11 yes 1.776 5 9
1 55 LEU QD 17 yes 78.9 83.5 7.861 9.419 1.558 10 5 yes 2.112 8 11
1 56 GLN QE 24 no 100.0 98.6 0.579 0.587 0.008 5 2 no 0.099 0 0
1 57 GLN QE 28 no 84.2 42.8 0.296 0.690 0.394 4 3 no 0.060 0 0
1 63 LEU QD 2 no 100.0 99.2 21.647 21.810 0.164 37 13 no 0.787 0 4
1 66 VAL QG 5 no 73.7 59.0 3.442 5.833 2.391 28 4 yes 2.097 52 72
1 68 ASN QD 19 no 78.9 92.7 0.080 0.087 0.006 8 0 no 0.954 0 2
1 73 LEU QD 6 yes 89.5 64.7 6.729 10.408 3.679 26 7 yes 1.011 1 12
1 75 GLY QA 25 yes 100.0 99.9 1.219 1.220 0.001 4 0 no 0.066 0 0
1 76 VAL QG 3 no 73.7 42.0 3.052 7.276 4.223 30 11 yes 1.649 40 70
1 82 GLN QE 34 no 36.8 99.8 0.809 0.811 0.002 1 0 no 0.083 0 0
1 105 LEU QD 22 no 42.1 5.4 0.066 1.226 1.161 6 0 yes 2.300 7 9
1 106 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 110 GLY QA 33 no 26.3 51.8 0.033 0.063 0.030 1 0 no 0.736 0 1
1 113 LEU QD 31 no 94.7 67.7 0.000 0.000 0.000 2 0 no 0.040 0 0
1 115 VAL QG 29 no 42.1 82.2 0.334 0.407 0.072 3 0 no 0.902 0 2
stop_
save_
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