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 |
|
|
619662 |
5u6l   |
30208 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u6l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 5.5
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 12.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.567
_Stereo_assign_list.Total_e_high_states 120.857
_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 6 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASP QB 9 no 100.0 0.0 0.000 0.052 0.052 14 0 no 0.446 0 0
1 9 ARG QD 15 no 100.0 0.0 0.000 0.418 0.418 12 0 no 0.869 0 19
1 10 LEU QB 8 no 100.0 99.1 0.512 0.517 0.004 17 7 no 0.232 0 0
1 12 VAL QG 1 no 100.0 100.0 40.627 40.633 0.006 36 11 no 0.216 0 0
1 16 TYR QB 21 no 100.0 100.0 2.206 2.206 0.000 10 1 no 0.000 0 0
1 17 GLN QB 24 no 55.0 18.9 0.028 0.146 0.119 10 2 no 0.609 0 1
1 18 ARG QB 38 no 100.0 99.2 0.749 0.755 0.006 5 0 no 0.292 0 0
1 19 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 35 no 45.0 7.4 0.067 0.912 0.845 6 0 yes 1.331 9 9
1 20 ASN QD 55 no 100.0 100.0 0.722 0.722 0.000 1 0 no 0.000 0 0
1 21 CYS QB 5 no 100.0 100.0 1.522 1.523 0.001 17 1 no 0.059 0 0
1 24 GLY QA 32 no 100.0 100.0 0.248 0.248 0.000 7 0 no 0.000 0 0
1 26 ASN QB 43 no 90.0 67.0 0.236 0.351 0.116 4 0 no 0.991 0 3
1 27 ASP QB 29 no 100.0 99.9 3.587 3.591 0.003 8 0 no 0.088 0 0
1 29 ARG QG 42 no 100.0 0.0 0.000 0.125 0.125 4 0 no 0.653 0 6
1 30 PHE QB 12 no 100.0 99.3 0.235 0.236 0.002 13 0 no 0.183 0 0
1 32 HIS QB 34 no 100.0 100.0 0.980 0.980 0.000 6 0 no 0.000 0 0
1 33 PRO QB 53 no 95.0 100.0 0.610 0.610 0.000 2 1 no 0.000 0 0
1 33 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 33 PRO QG 14 yes 95.0 73.5 0.476 0.648 0.172 13 7 no 0.675 0 1
1 35 ASP QB 50 no 100.0 0.0 0.000 0.618 0.618 2 0 yes 1.273 6 12
1 40 ASP QB 28 yes 95.0 78.3 0.992 1.266 0.274 8 0 no 0.892 0 5
1 42 ASN QB 37 no 90.0 93.8 1.340 1.428 0.088 5 0 no 0.877 0 2
1 42 ASN QD 44 no 100.0 94.5 0.586 0.620 0.034 3 0 no 0.583 0 2
1 44 ASN QB 33 no 100.0 0.0 0.000 0.065 0.065 6 0 no 0.617 0 2
1 44 ASN QD 54 no 10.0 100.0 0.095 0.095 0.000 1 0 no 0.000 0 0
1 46 VAL QG 2 no 100.0 99.1 10.994 11.092 0.098 34 14 no 0.456 0 0
1 48 VAL QG 7 no 100.0 98.0 6.035 6.156 0.122 17 7 no 0.816 0 3
1 49 CYS QB 11 no 100.0 99.9 1.493 1.495 0.001 14 3 no 0.000 0 0
1 50 MET QB 49 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.038 0 0
1 50 MET QG 27 no 95.0 89.8 0.226 0.251 0.026 8 0 no 0.448 0 0
1 51 ASP QB 23 no 100.0 99.9 2.724 2.726 0.001 10 2 no 0.040 0 0
1 52 TYR QB 6 no 100.0 83.8 5.199 6.204 1.005 17 5 yes 0.741 0 20
1 54 LYS QB 36 no 100.0 100.0 0.276 0.276 0.000 5 0 no 0.000 0 0
1 54 LYS QG 19 no 80.0 7.5 0.179 2.389 2.210 11 0 yes 1.104 16 72
1 56 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 CYS QB 22 no 100.0 75.0 0.973 1.297 0.324 10 2 yes 0.800 0 14
1 58 SER QB 41 no 100.0 99.8 4.096 4.103 0.007 4 0 no 0.103 0 0
1 59 ARG QD 18 no 85.0 10.1 0.102 1.009 0.907 12 2 yes 1.387 1 29
1 59 ARG QG 47 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 62 CYS QB 17 no 100.0 97.8 3.499 3.578 0.079 12 2 no 0.601 0 3
1 63 LYS QB 46 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 63 LYS QG 45 no 5.0 92.7 0.006 0.006 0.000 2 0 no 0.076 0 0
1 65 PHE QB 4 no 100.0 100.0 2.937 2.937 0.000 18 9 no 0.000 0 0
1 67 PRO QB 13 no 100.0 80.0 0.639 0.799 0.159 13 7 no 0.094 0 0
1 67 PRO QD 3 no 100.0 73.0 5.994 8.210 2.216 29 11 yes 1.009 4 63
1 68 PRO QD 25 yes 100.0 100.0 0.178 0.178 0.000 10 4 no 0.000 0 0
1 68 PRO QG 26 no 100.0 88.1 1.223 1.389 0.166 8 0 no 0.691 0 3
1 71 LEU QB 10 no 100.0 100.0 1.447 1.447 0.000 14 3 no 0.000 0 0
1 72 GLN QB 30 no 100.0 99.8 4.589 4.598 0.009 8 1 no 0.096 0 0
1 72 GLN QG 31 no 95.0 57.0 0.375 0.658 0.283 8 2 no 0.472 0 0
1 74 LYS QD 40 no 100.0 90.7 0.049 0.054 0.005 4 0 no 0.296 0 0
1 75 ILE QG 16 no 100.0 100.0 1.239 1.239 0.000 12 2 no 0.000 0 0
1 76 LYS QB 39 no 5.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
stop_
save_
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