NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
379612 |
1i11   |
5036 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1i11
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_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 30
_Stereo_assign_list.Total_e_low_states 1.469
_Stereo_assign_list.Total_e_high_states 7.872
_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 3 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QG 67 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.285 0 0
1 4 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 5 ILE QG 32 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.118 0 0
1 6 LYS QB 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.126 0 0
1 6 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QD 58 no 0.0 0.0 0.000 0.022 0.022 4 0 no 0.341 0 0
1 9 MET QB 31 no 100.0 0.0 0.000 0.081 0.081 8 0 no 0.469 0 0
1 9 MET QG 45 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.225 0 0
1 10 ASN QB 44 no 96.7 0.0 0.000 0.146 0.146 6 0 no 0.402 0 0
1 12 PHE QB 5 no 86.7 0.0 0.000 0.117 0.117 20 0 no 0.346 0 0
1 13 MET QG 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.078 0 0
1 14 VAL QG 2 no 100.0 100.0 2.742 2.743 0.000 45 8 no 0.108 0 0
1 17 LYS QG 57 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.142 0 0
1 18 ASP QB 30 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.289 0 0
1 19 GLU QB 7 no 100.0 0.0 0.000 0.023 0.023 18 0 no 0.256 0 0
1 19 GLU QG 56 no 6.7 0.0 0.000 0.032 0.032 4 0 no 0.207 0 0
1 20 ARG QD 18 no 20.0 98.1 0.030 0.031 0.001 12 8 no 0.075 0 0
1 20 ARG QG 34 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.178 0 0
1 21 ARG QB 43 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.288 0 0
1 21 ARG QG 64 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.184 0 0
1 22 LYS QG 55 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0
1 24 LEU QB 29 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.252 0 0
1 24 LEU QD 3 no 100.0 100.0 0.595 0.595 0.000 27 4 no 0.000 0 0
1 25 GLN QB 42 no 0.0 0.0 0.000 0.053 0.053 6 0 no 0.241 0 0
1 25 GLN QG 41 no 0.0 0.0 0.000 0.040 0.040 6 0 no 0.168 0 0
1 28 PRO QB 28 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.114 0 0
1 28 PRO QD 23 no 100.0 0.0 0.000 0.037 0.037 10 0 no 0.251 0 0
1 29 ASP QB 40 no 100.0 0.0 0.000 0.040 0.040 6 0 no 0.187 0 0
1 30 MET QB 6 no 0.0 0.0 0.000 0.060 0.060 18 0 no 0.281 0 0
1 30 MET QG 8 no 100.0 0.0 0.000 0.016 0.016 14 0 no 0.247 0 0
1 33 SER QB 39 no 96.7 0.0 0.000 0.029 0.029 6 0 no 0.241 0 0
1 34 ASN QB 22 no 100.0 0.0 0.000 0.041 0.041 10 0 no 0.288 0 0
1 34 ASN QD 69 no 86.7 99.7 0.766 0.769 0.002 1 0 no 0.165 0 0
1 37 LYS QG 54 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.216 0 0
1 39 LEU QB 16 no 100.0 0.0 0.000 0.037 0.037 12 0 no 0.254 0 0
1 39 LEU QD 1 no 100.0 100.0 2.267 2.267 0.000 62 18 no 0.000 0 0
1 42 ARG QB 10 no 100.0 0.0 0.000 0.146 0.146 14 2 no 0.415 0 0
1 42 ARG QD 17 no 100.0 0.0 0.000 0.024 0.024 12 2 no 0.253 0 0
1 42 ARG QG 9 no 100.0 0.0 0.000 0.006 0.006 14 2 no 0.176 0 0
1 43 TRP QB 4 no 93.3 0.0 0.000 0.089 0.089 24 4 no 0.258 0 0
1 44 LYS QG 27 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.175 0 0
1 46 MET QB 21 no 100.0 0.0 0.000 0.022 0.022 10 0 no 0.220 0 0
1 46 MET QG 15 no 0.0 0.0 0.000 0.012 0.012 12 0 no 0.385 0 0
1 49 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 51 LYS QB 14 no 0.0 0.0 0.000 0.006 0.006 12 0 no 0.144 0 0
1 51 LYS QD 36 no 3.3 52.8 0.002 0.003 0.001 6 0 no 0.154 0 0
1 51 LYS QG 20 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.143 0 0
1 52 GLN QB 46 no 0.0 0.0 0.000 0.003 0.003 6 4 no 0.119 0 0
1 53 PRO QB 13 no 100.0 0.0 0.000 0.050 0.050 12 0 no 0.276 0 0
1 53 PRO QD 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 55 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.021 0 0
1 56 GLU QB 53 no 0.0 0.0 0.000 0.030 0.030 4 0 no 0.290 0 0
1 56 GLU QG 52 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.151 0 0
1 57 GLU QB 51 no 0.0 0.0 0.000 0.049 0.049 4 0 no 0.290 0 0
1 57 GLU QG 50 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.201 0 0
1 58 GLN QB 25 no 100.0 0.4 0.000 0.087 0.086 10 4 no 0.352 0 0
1 58 GLN QG 33 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.139 0 0
1 60 ARG QD 63 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 61 LEU QB 62 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.111 0 0
1 64 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 65 HIS QB 19 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.104 0 0
1 66 LEU QB 60 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.121 0 0
1 66 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QG 48 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.146 0 0
1 68 LYS QB 35 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.204 0 0
1 68 LYS QG 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 70 PRO QB 26 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.250 0 0
stop_
save_
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