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 |
|
|
616046 |
5lah   |
34008 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lah
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 17.9
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 43.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1403.133
_Stereo_assign_list.Total_e_high_states 1670.896
_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 CYS QB 27 yes 100.0 8.2 17.121 208.467 191.346 4 2 yes 11.889 20 30
1 2 TYR QB 30 yes 100.0 48.2 6.639 13.787 7.148 3 2 yes 2.693 10 19
1 3 PRO QD 19 no 100.0 40.4 9.314 23.068 13.754 5 2 yes 2.735 10 20
1 4 GLY QA 24 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 5 GLN QG 26 no 100.0 99.9 1.635 1.636 0.001 4 1 no 0.037 0 0
1 6 PRO QB 35 no 100.0 99.4 0.565 0.568 0.003 2 0 no 0.111 0 0
1 6 PRO QD 25 no 100.0 100.0 0.061 0.061 0.000 4 1 no 0.268 0 0
1 7 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 CYS QB 4 yes 100.0 15.2 9.029 59.471 50.442 8 2 yes 5.951 21 30
1 9 GLY QA 17 no 100.0 99.6 1.180 1.185 0.004 5 0 no 0.109 0 0
1 11 CYS QB 20 no 100.0 69.4 11.237 16.185 4.948 5 3 yes 2.084 10 10
1 13 ARG QB 39 no 100.0 100.0 0.955 0.955 0.000 1 0 no 0.010 0 0
1 13 ARG QG 38 no 20.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 14 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 PRO QG 34 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 15 ASN QB 2 no 100.0 10.2 22.705 223.372 200.668 12 2 yes 12.684 64 70
1 15 ASN QD 29 no 100.0 19.3 32.409 167.874 135.465 3 0 yes 11.823 20 20
1 17 CYS QB 33 no 100.0 100.0 0.899 0.899 0.000 2 0 no 0.000 0 0
1 18 GLU QG 32 no 100.0 99.9 1.736 1.738 0.002 2 0 no 0.050 0 0
1 19 GLY QA 16 no 100.0 63.0 12.605 19.996 7.391 5 0 yes 2.868 10 10
1 21 ARG QB 28 no 100.0 99.8 1.046 1.048 0.002 3 0 no 0.054 0 0
1 22 CYS QB 6 no 100.0 37.2 8.630 23.207 14.577 7 1 yes 3.921 10 10
1 25 GLY QA 31 no 90.0 99.9 0.000 0.000 0.000 2 0 no 0.029 0 0
1 26 PHE QB 3 no 100.0 99.8 3.234 3.239 0.006 8 2 no 0.097 0 0
1 27 HIS QB 15 no 100.0 99.7 0.618 0.620 0.002 5 0 no 0.071 0 0
1 28 ASP QB 14 no 100.0 4.6 14.412 310.694 296.282 6 2 yes 13.483 20 20
1 29 CYS QB 11 no 100.0 71.6 5.149 7.189 2.040 6 1 no 0.103 0 0
1 30 GLY QA 5 yes 100.0 20.1 13.665 67.848 54.183 7 1 yes 5.693 30 40
1 33 HIS QB 8 no 100.0 38.8 7.867 20.258 12.390 7 3 yes 2.228 20 20
1 34 TRP QB 18 yes 100.0 19.6 26.934 137.630 110.696 5 2 yes 8.015 20 20
1 35 CYS QB 13 no 100.0 7.0 6.210 88.607 82.396 6 2 yes 9.161 10 10
1 36 ASP QB 22 no 100.0 96.8 0.542 0.560 0.018 4 0 no 0.121 0 0
1 39 GLY QA 21 no 90.0 10.6 0.000 0.001 0.001 4 0 no 0.040 0 0
1 40 ASP QB 12 no 100.0 99.4 3.587 3.608 0.021 6 2 no 0.208 0 0
1 41 ARG QB 10 no 100.0 11.9 6.661 55.803 49.142 6 1 yes 6.098 20 20
1 41 ARG QG 36 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.159 0 0
1 42 CYS QB 7 yes 100.0 15.6 29.848 191.411 161.563 7 2 yes 11.134 30 40
1 43 CYS QB 1 no 100.0 99.9 6.231 6.239 0.008 13 3 no 0.097 0 0
1 44 CYS QB 9 yes 100.0 36.8 5.028 13.661 8.633 6 1 yes 2.224 25 50
stop_
save_
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