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 |
|
|
607988 |
5lcs   |
34014 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lcs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 34.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 16.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 14.340
_Stereo_assign_list.Total_e_high_states 59.104
_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 2 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 2 PRO QD 45 yes 100.0 99.4 2.211 2.225 0.014 4 0 no 0.156 0 0
1 3 PHE QB 28 yes 100.0 100.0 0.415 0.415 0.000 8 0 no 0.011 0 0
1 4 ILE QG 44 no 100.0 99.9 0.071 0.071 0.000 4 0 no 0.802 0 1
1 5 PRO QB 25 no 50.0 74.7 0.180 0.241 0.061 9 2 no 0.572 0 1
1 5 PRO QD 14 yes 80.0 94.0 1.009 1.073 0.064 12 2 no 0.695 0 1
1 7 PRO QB 40 no 70.0 51.9 0.062 0.120 0.058 6 3 no 0.268 0 0
1 7 PRO QD 18 no 70.0 34.2 0.021 0.062 0.041 11 3 no 0.268 0 0
1 8 ILE QG 43 yes 100.0 99.7 0.101 0.101 0.000 4 0 no 0.043 0 0
1 9 ASP QB 17 no 100.0 99.3 2.397 2.414 0.017 11 2 no 0.208 0 0
1 12 ARG QD 33 no 50.0 48.4 0.338 0.699 0.361 7 2 yes 1.250 2 5
1 12 ARG QG 39 no 90.0 24.5 0.909 3.713 2.804 6 3 yes 1.154 2 2
1 13 LEU QB 36 yes 100.0 98.4 0.335 0.340 0.006 6 1 no 0.117 0 0
1 13 LEU QD 21 no 50.0 2.9 0.148 5.036 4.888 10 4 yes 3.732 17 26
1 14 ARG QB 32 yes 80.0 68.9 0.129 0.188 0.059 7 0 no 0.481 0 0
1 14 ARG QD 50 no 60.0 46.4 0.156 0.337 0.181 1 1 no 0.718 0 2
1 15 ASN QB 30 no 80.0 70.9 0.131 0.185 0.054 8 4 no 0.678 0 1
1 15 ASN QD 41 no 40.0 100.0 0.009 0.009 0.000 6 5 no 0.000 0 0
1 16 GLY QA 23 no 100.0 99.2 2.497 2.517 0.020 9 0 no 0.190 0 0
1 19 PHE QB 9 yes 100.0 86.6 2.426 2.802 0.376 14 4 no 0.085 0 0
1 20 PRO QD 11 yes 100.0 100.0 1.836 1.836 0.000 13 4 no 0.040 0 0
1 21 GLY QA 37 yes 100.0 100.0 0.336 0.336 0.000 6 2 no 0.000 0 0
1 22 ILE QG 7 no 100.0 100.0 0.525 0.525 0.000 15 2 no 0.011 0 0
1 23 CYS QB 1 no 60.0 45.1 1.183 2.621 1.438 22 5 yes 1.159 2 17
1 24 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 PRO QB 16 no 90.0 93.6 1.539 1.643 0.105 11 2 no 0.602 0 1
1 26 PRO QG 29 no 90.0 44.0 0.065 0.149 0.083 8 2 no 0.901 0 1
1 27 TYR QB 20 yes 100.0 99.4 2.663 2.680 0.017 10 1 no 0.194 0 0
1 28 TYR QB 24 yes 100.0 99.5 1.309 1.315 0.007 9 1 no 0.123 0 0
1 29 TRP QB 5 yes 100.0 82.2 2.807 3.414 0.607 17 3 no 0.119 0 0
1 30 ILE QG 42 yes 100.0 90.0 1.639 1.820 0.181 5 1 yes 1.004 1 2
1 31 GLY QA 6 yes 100.0 99.9 4.407 4.412 0.005 15 1 no 0.090 0 0
1 33 CYS QB 8 yes 100.0 98.1 2.243 2.287 0.044 15 4 no 0.638 0 1
1 34 ASN QB 12 no 90.0 91.9 0.533 0.579 0.047 13 6 no 0.638 0 1
1 34 ASN QD 13 no 70.0 69.5 1.417 2.038 0.621 13 7 yes 1.708 3 3
1 35 ASN QB 26 no 30.0 42.6 0.043 0.102 0.059 9 4 no 0.666 0 2
1 35 ASN QD 38 no 60.0 99.2 0.351 0.354 0.003 6 3 no 0.168 0 0
1 36 GLY QA 47 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.130 0 0
1 37 ILE QG 35 yes 90.0 99.9 0.115 0.115 0.000 6 0 no 0.031 0 0
1 38 GLY QA 27 no 40.0 93.5 0.283 0.302 0.020 9 5 no 0.300 0 0
1 39 SER QB 2 no 70.0 47.0 1.171 2.490 1.319 19 2 yes 2.149 7 8
1 40 CYS QB 4 no 100.0 76.4 1.099 1.438 0.339 18 3 no 0.003 0 0
1 41 CYS QB 3 yes 100.0 99.9 1.396 1.397 0.001 18 2 no 0.081 0 0
1 43 ARG QB 15 no 100.0 100.0 2.041 2.042 0.001 11 2 no 0.088 0 0
1 43 ARG QD 34 no 40.0 26.5 0.007 0.028 0.020 7 4 no 0.336 0 0
1 43 ARG QG 10 no 60.0 76.9 0.360 0.468 0.108 13 2 no 0.563 0 3
1 44 GLY QA 19 no 100.0 98.9 1.447 1.463 0.016 10 0 no 0.157 0 0
1 45 TRP QB 31 no 100.0 100.0 0.138 0.138 0.000 7 0 no 0.000 0 0
1 46 ARG QB 22 no 70.0 45.9 0.252 0.548 0.297 9 0 yes 0.831 0 10
stop_
save_
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