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 |
|
|
384320 |
1kc4   |
5024 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kc4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 10
_Stereo_assign_list.Total_e_low_states 0.311
_Stereo_assign_list.Total_e_high_states 29.834
_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 ILE QG 40 no 20.0 99.9 0.187 0.187 0.000 4 0 no 0.027 0 0
1 2 VAL QG 9 no 70.0 100.0 0.537 0.537 0.000 8 0 no 0.000 0 0
1 3 CYS QB 19 no 90.0 97.9 1.419 1.449 0.030 6 1 no 0.288 0 0
1 4 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 9 SER QB 24 no 100.0 99.3 1.311 1.319 0.009 5 0 no 0.142 0 0
1 10 PRO QB 39 no 100.0 91.8 0.238 0.259 0.021 4 0 no 0.252 0 0
1 10 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 ILE QG 47 no 50.0 100.0 0.067 0.067 0.000 3 0 no 0.000 0 0
1 14 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 CYS QB 46 no 60.0 99.5 0.178 0.179 0.001 3 0 no 0.086 0 0
1 17 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 PRO QG 66 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.037 0 0
1 18 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 PRO QD 41 no 100.0 99.0 0.885 0.894 0.009 4 1 no 0.222 0 0
1 18 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 GLU QG 23 no 80.0 98.0 0.232 0.237 0.005 5 0 no 0.145 0 0
1 21 ASN QB 12 no 100.0 99.3 0.480 0.483 0.004 8 4 no 0.140 0 0
1 21 ASN QD 27 no 100.0 99.7 0.480 0.481 0.001 5 4 no 0.070 0 0
1 22 LEU QB 6 no 30.0 81.9 0.033 0.041 0.007 9 3 no 0.262 0 0
1 22 LEU QD 3 no 80.0 99.9 0.187 0.187 0.000 13 3 no 0.043 0 0
1 23 CYS QB 5 no 90.0 99.3 0.369 0.371 0.002 9 0 no 0.147 0 0
1 24 TYR QB 8 no 100.0 100.0 0.505 0.505 0.000 8 0 no 0.000 0 0
1 25 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 MET QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 27 MET QG 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 28 TRP QB 4 no 30.0 9.9 0.001 0.007 0.007 9 0 no 0.119 0 0
1 29 CYS QB 14 no 90.0 99.3 1.262 1.271 0.009 7 0 no 0.199 0 0
1 30 ASP QB 25 no 90.0 100.0 0.058 0.058 0.000 5 1 no 0.000 0 0
1 32 PHE QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 33 CYS QB 63 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 37 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QB 16 no 60.0 94.8 0.608 0.641 0.033 6 0 no 0.384 0 0
1 39 VAL QG 1 no 100.0 99.2 5.034 5.078 0.043 28 1 no 0.282 0 0
1 40 VAL QG 2 no 100.0 100.0 0.907 0.907 0.000 14 0 no 0.000 0 0
1 41 GLU QB 13 no 100.0 95.5 0.268 0.280 0.012 7 0 no 0.142 0 0
1 43 GLY QA 32 no 20.0 90.7 0.001 0.001 0.000 4 0 no 0.023 0 0
1 44 CYS QB 18 no 90.0 99.4 2.538 2.552 0.014 6 1 no 0.181 0 0
1 48 CYS QB 62 no 10.0 43.2 0.000 0.000 0.000 1 0 no 0.011 0 0
1 49 PRO QD 42 no 90.0 65.9 0.003 0.005 0.002 4 2 no 0.107 0 0
1 49 PRO QG 10 no 40.0 80.5 0.009 0.011 0.002 8 2 no 0.070 0 0
1 52 LYS QB 61 no 20.0 100.0 0.076 0.076 0.000 1 0 no 0.000 0 0
1 53 PRO QB 11 no 100.0 99.1 5.240 5.289 0.049 8 3 no 0.382 0 0
1 53 PRO QD 26 no 100.0 99.9 1.523 1.525 0.001 5 3 no 0.071 0 0
1 53 PRO QG 20 no 100.0 99.4 0.504 0.507 0.003 6 4 no 0.120 0 0
1 54 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QB 60 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.094 0 0
1 57 VAL QG 22 no 100.0 100.0 2.888 2.888 0.000 5 0 no 0.042 0 0
1 63 ASP QB 15 no 40.0 98.2 0.111 0.113 0.002 6 0 no 0.107 0 0
1 65 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 66 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 67 PRO QD 29 no 100.0 64.5 0.023 0.036 0.013 4 0 no 0.286 0 0
1 70 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 ARG QB 58 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.003 0 0
1 73 PRO QB 57 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.036 0 0
1 73 PRO QD 48 no 100.0 94.6 0.000 0.000 0.000 3 1 no 0.036 0 0
1 74 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 PRO QB 52 no 30.0 100.0 0.005 0.005 0.000 2 0 no 0.004 0 0
2 4 LYS QB 51 no 100.0 99.9 0.632 0.632 0.000 2 0 no 0.051 0 0
2 5 ARG QB 50 no 80.0 98.2 0.551 0.561 0.010 2 0 no 0.225 0 0
2 9 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 10 TYR QB 7 no 30.0 36.1 0.007 0.019 0.012 8 0 no 0.184 0 0
2 11 GLU QB 21 no 90.0 99.1 0.139 0.140 0.001 5 0 no 0.106 0 0
2 13 CYS QB 44 no 10.0 98.7 0.026 0.027 0.000 3 0 no 0.051 0 0
2 15 GLU QB 49 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
2 15 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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