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 |
|
|
377739 |
1gh1   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gh1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.238
_Stereo_assign_list.Total_e_high_states 6.417
_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 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 CYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 4 no 100.0 100.0 0.443 0.443 0.000 14 1 no 0.000 0 0
1 7 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 LEU QB 33 no 100.0 100.0 0.026 0.026 0.000 6 0 no 0.000 0 0
1 9 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 10 VAL QG 22 no 100.0 100.0 0.098 0.098 0.000 7 0 no 0.000 0 0
1 11 ARG QB 69 no 100.0 99.7 0.061 0.061 0.000 3 0 no 0.695 0 2
1 11 ARG QD 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 12 PRO QB 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 12 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 55 no 100.0 100.0 0.036 0.036 0.000 4 0 no 0.000 0 0
1 14 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.049 0 0
1 14 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 TYR QB 12 no 100.0 100.0 0.007 0.007 0.000 10 0 no 0.000 0 0
1 17 VAL QG 1 no 100.0 100.0 1.399 1.399 0.000 20 0 no 0.000 0 0
1 18 GLN QB 24 no 86.7 66.0 0.021 0.032 0.011 7 2 no 0.218 0 0
1 18 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 19 GLY QA 20 no 93.3 100.0 0.002 0.002 0.000 8 5 no 0.000 0 0
1 21 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.065 0 0
1 26 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 28 CYS QB 67 yes 100.0 99.9 0.320 0.320 0.000 3 0 no 0.049 0 0
1 29 ASP QB 18 no 66.7 9.2 0.001 0.005 0.005 8 2 no 0.141 0 0
1 30 GLY QA 37 yes 100.0 100.0 1.177 1.177 0.000 6 2 no 0.000 0 0
1 31 VAL QG 11 no 100.0 100.0 0.503 0.503 0.000 10 0 no 0.000 0 0
1 32 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASN QB 14 no 100.0 0.0 0.000 1.178 1.178 10 6 no 0.087 0 0
1 33 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 34 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 HIS QB 7 no 40.0 100.0 0.002 0.002 0.000 12 4 no 0.000 0 0
1 36 ASN QB 53 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 37 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QB 52 no 20.0 92.9 0.036 0.039 0.003 4 0 no 0.566 0 1
1 39 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QB 36 no 26.7 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0
1 41 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 10 no 46.7 78.1 0.047 0.060 0.013 10 0 no 0.509 0 1
1 44 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLN QB 66 no 66.7 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 45 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 46 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 48 CYS QB 15 no 40.0 51.3 0.002 0.004 0.002 9 0 no 0.162 0 0
1 49 ASN QB 35 no 86.7 87.6 0.012 0.014 0.002 6 2 no 0.129 0 0
1 49 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 CYS QB 23 no 60.0 94.5 0.031 0.033 0.002 7 1 no 0.363 0 0
1 51 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 52 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 56 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 60 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 48 no 86.7 27.4 0.001 0.005 0.004 4 0 no 0.217 0 0
1 62 ASN QB 9 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 62 ASN QD 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0
1 63 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 63 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 ARG QB 41 no 46.7 96.5 0.016 0.017 0.001 5 0 no 0.383 0 0
1 67 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 SER QB 38 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.109 0 0
1 69 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 72 LYS QE 21 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.109 0 0
1 72 LYS QG 58 no 100.0 98.7 0.009 0.009 0.000 4 1 no 0.366 0 0
1 73 CYS QB 8 no 100.0 100.0 0.115 0.115 0.000 12 6 no 0.000 0 0
1 74 GLY QA 103 no 20.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 75 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 76 ASN QB 75 no 53.3 75.9 0.021 0.028 0.007 2 0 no 0.356 0 0
1 77 LEU QB 16 yes 100.0 99.4 0.315 0.317 0.002 8 2 no 0.060 0 0
1 77 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 78 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 82 SER QB 42 no 33.3 99.9 0.002 0.002 0.000 5 1 no 0.007 0 0
1 83 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASN QB 57 no 26.7 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
1 84 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ILE QG 25 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 86 ASP QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 87 CYS QB 65 yes 100.0 99.9 0.468 0.469 0.000 3 0 no 0.046 0 0
1 88 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 89 ARG QB 43 no 20.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
stop_
save_
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