NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380704 |
1ikm   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ikm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.911
_Stereo_assign_list.Total_e_high_states 10.435
_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 5 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ARG QB 36 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.497 0 0
1 7 CYS QB 25 no 100.0 22.4 0.002 0.008 0.006 7 0 no 0.147 0 0
1 8 GLN QB 46 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.215 0 0
1 9 CYS QB 24 no 100.0 0.0 0.000 0.006 0.006 7 0 no 0.124 0 0
1 10 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 13 TYR QB 12 no 100.0 0.0 0.000 0.012 0.012 10 0 no 0.167 0 0
1 15 LYS QB 21 no 100.0 0.0 0.000 0.039 0.039 8 4 no 0.189 0 0
1 16 PRO QB 35 no 100.0 80.9 0.037 0.046 0.009 6 0 no 0.212 0 0
1 16 PRO QD 17 no 100.0 98.5 2.069 2.100 0.031 9 4 no 0.189 0 0
1 17 PHE QB 68 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.058 0 0
1 19 PRO QB 34 no 93.3 99.8 0.123 0.123 0.000 6 0 no 0.083 0 0
1 19 PRO QD 10 no 3.3 0.0 0.000 0.001 0.001 12 1 no 0.056 0 0
1 19 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QB 19 no 100.0 0.0 0.000 0.071 0.071 8 0 no 0.273 0 0
1 21 PHE QB 13 no 100.0 85.9 0.088 0.103 0.014 10 3 no 0.300 0 0
1 23 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 24 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QB 41 no 0.0 0.0 0.000 0.021 0.021 5 0 no 0.298 0 0
1 27 VAL QG 40 no 100.0 0.0 0.000 0.089 0.089 5 0 no 0.438 0 0
1 29 GLU QB 33 no 0.0 0.0 0.000 0.013 0.013 6 0 no 0.126 0 0
1 30 SER QB 15 no 100.0 76.7 0.004 0.005 0.001 9 0 no 0.101 0 0
1 31 GLY QA 38 no 100.0 0.0 0.000 0.018 0.018 6 4 no 0.149 0 0
1 32 PRO QB 61 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 32 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 HIS QB 11 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.174 0 0
1 34 CYS QB 8 no 100.0 99.1 0.859 0.867 0.008 13 0 no 0.248 0 0
1 36 ASN QB 32 no 100.0 99.8 0.589 0.590 0.001 6 0 no 0.077 0 0
1 38 GLU QB 45 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.210 0 0
1 39 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 ILE QG 23 no 100.0 0.4 0.000 0.004 0.004 7 0 no 0.093 0 0
1 41 VAL QG 22 no 53.3 100.0 0.007 0.007 0.000 7 0 no 0.000 0 0
1 42 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 43 LEU QB 9 no 100.0 0.0 0.000 0.025 0.025 13 3 no 0.129 0 0
1 43 LEU QD 3 no 70.0 94.3 0.008 0.008 0.000 18 6 no 0.084 0 0
1 45 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 59 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.072 0 0
1 47 ARG QB 44 no 100.0 94.7 0.102 0.108 0.006 4 0 no 0.112 0 0
1 47 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.042 0 0
1 48 GLU QB 49 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.029 0 0
1 48 GLU QG 67 no 13.3 100.0 0.052 0.052 0.000 1 0 no 0.000 0 0
1 49 LEU QB 20 no 100.0 98.7 1.048 1.062 0.014 8 3 no 0.170 0 0
1 49 LEU QD 2 no 100.0 100.0 1.196 1.196 0.000 20 4 no 0.000 0 0
1 50 CYS QB 14 no 96.7 71.4 0.323 0.453 0.130 9 0 no 0.313 0 0
1 51 LEU QB 39 no 100.0 0.0 0.000 0.060 0.060 5 0 no 0.395 0 0
1 51 LEU QD 5 no 3.3 0.2 0.000 0.021 0.021 17 3 no 0.234 0 0
1 52 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 PRO QB 58 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 53 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QB 55 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 55 GLU QB 6 no 100.0 94.7 0.497 0.524 0.028 16 2 no 0.165 0 0
1 55 GLU QG 16 no 43.3 21.6 0.007 0.032 0.025 9 2 no 0.183 0 0
1 56 ASN QB 29 no 3.3 0.0 0.000 0.039 0.039 6 0 no 0.165 0 0
1 57 TRP QB 7 no 100.0 86.6 0.523 0.604 0.081 14 0 no 0.200 0 0
1 58 VAL QG 1 no 100.0 99.8 1.497 1.499 0.002 34 10 no 0.101 0 0
1 59 GLN QB 42 no 100.0 0.0 0.000 0.015 0.015 5 2 no 0.140 0 0
1 59 GLN QG 28 no 0.0 0.0 0.000 0.054 0.054 6 0 no 0.247 0 0
1 60 ARG QB 27 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 61 VAL QG 4 no 23.3 75.3 0.001 0.001 0.000 17 1 no 0.078 0 0
1 62 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 63 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 64 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 64 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PHE QB 18 no 100.0 56.8 0.006 0.011 0.005 8 0 no 0.140 0 0
1 66 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 LEU QD 66 no 80.0 35.1 0.009 0.027 0.017 2 1 no 0.442 0 0
1 68 ARG QB 52 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.092 0 0
1 70 GLU QB 48 no 76.7 100.0 0.470 0.470 0.000 3 0 no 0.047 0 0
stop_
save_
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