NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
544214 |
2lht   |
17865 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lht
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_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 20
_Stereo_assign_list.Total_e_low_states 0.104
_Stereo_assign_list.Total_e_high_states 10.394
_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 2 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 5 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 7 PRO QD 100 no 40.0 99.9 0.029 0.029 0.000 3 1 no 0.021 0 0
1 9 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 TYR QB 12 no 60.0 99.6 0.687 0.689 0.003 11 1 no 0.109 0 0
1 12 TYR QB 67 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.055 0 0
1 13 ASP QB 109 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLY QA 80 no 5.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 15 LYS QB 87 no 20.0 99.3 0.030 0.030 0.000 4 2 no 0.065 0 0
1 16 PRO QB 56 no 5.0 99.0 0.014 0.014 0.000 6 0 no 0.032 0 0
1 16 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 16 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.049 0 0
1 17 LEU QD 96 no 10.0 28.4 0.000 0.000 0.000 3 0 no 0.053 0 0
1 18 ASP QB 44 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.047 0 0
1 21 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.008 0 0
1 22 CYS QB 6 no 100.0 100.0 0.001 0.001 0.000 14 7 no 0.095 0 0
1 26 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 SER QB 59 no 50.0 99.2 0.391 0.395 0.003 6 2 no 0.136 0 0
1 28 ARG QB 16 no 5.0 25.6 0.000 0.001 0.001 10 1 no 0.069 0 0
1 28 ARG QG 55 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 GLU QB 14 no 100.0 100.0 0.001 0.001 0.000 11 2 no 0.095 0 0
1 29 GLU QG 24 no 60.0 99.7 0.270 0.271 0.001 9 5 no 0.128 0 0
1 30 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 LYS QG 28 no 10.0 86.4 0.019 0.022 0.003 8 0 no 0.237 0 0
1 31 ASP QB 54 no 100.0 99.7 0.004 0.004 0.000 6 0 no 0.135 0 0
1 32 CYS QB 10 no 25.0 100.0 0.075 0.075 0.000 13 4 no 0.000 0 0
1 33 ARG QD 18 no 25.0 98.6 0.066 0.066 0.001 10 2 no 0.128 0 0
1 34 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASP QB 8 no 100.0 0.0 0.000 0.001 0.001 13 1 no 0.068 0 0
1 36 VAL QG 1 no 75.0 99.6 0.551 0.553 0.002 24 3 no 0.110 0 0
1 37 GLN QE 94 no 5.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 37 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 39 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 40 ASP QB 47 no 90.0 99.9 0.018 0.018 0.000 7 1 no 0.399 0 0
1 41 LYS QB 99 no 40.0 95.8 0.405 0.423 0.018 3 1 no 0.399 0 0
1 41 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 42 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 LYS QE 101 no 25.0 100.0 0.091 0.091 0.000 3 2 no 0.019 0 0
1 42 LYS QG 108 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TYR QB 23 no 100.0 29.1 0.000 0.001 0.001 9 1 no 0.109 0 0
1 44 ASP QB 21 no 45.0 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0
1 46 GLN QB 13 no 10.0 98.2 0.004 0.005 0.000 11 2 no 0.040 0 0
1 46 GLN QE 41 no 60.0 99.7 1.052 1.056 0.004 7 0 no 0.182 0 0
1 47 GLY QA 58 no 75.0 99.7 0.367 0.368 0.001 6 2 no 0.097 0 0
1 48 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QD 60 no 10.0 66.8 0.002 0.003 0.001 6 3 no 0.097 0 0
1 49 GLU QB 76 no 5.0 80.0 0.001 0.001 0.000 4 0 no 0.067 0 0
1 49 GLU QG 7 no 45.0 99.9 0.137 0.138 0.000 13 0 no 0.039 0 0
1 52 CYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 54 LYS QG 48 no 5.0 100.0 0.019 0.019 0.000 7 2 no 0.000 0 0
1 56 ILE QG 46 no 100.0 100.0 0.663 0.663 0.000 7 1 no 0.000 0 0
1 57 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 58 GLU QG 30 no 5.0 99.8 0.004 0.004 0.000 8 1 no 0.014 0 0
1 59 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 59 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 TYR QB 70 no 10.0 100.0 0.002 0.002 0.000 5 1 no 0.000 0 0
1 61 LYS QG 93 no 25.0 96.6 0.209 0.216 0.007 3 0 no 0.181 0 0
1 62 PRO QD 107 no 10.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 62 PRO QG 86 no 5.0 79.7 0.005 0.006 0.001 4 2 no 0.111 0 0
1 64 VAL QG 2 no 80.0 98.0 0.256 0.262 0.005 16 3 no 0.194 0 0
1 65 VAL QG 3 no 25.0 98.8 0.218 0.221 0.003 16 5 no 0.107 0 0
1 67 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.039 0 0
1 68 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 ASP QB 53 no 5.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 70 GLY QA 74 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 73 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 73 LEU QD 9 no 45.0 99.8 0.847 0.848 0.001 13 3 no 0.115 0 0
1 74 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 LEU QD 26 no 60.0 95.3 0.072 0.076 0.004 8 0 no 0.206 0 0
1 76 GLY QA 64 no 5.0 99.7 0.019 0.019 0.000 5 0 no 0.033 0 0
1 77 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 CYS QB 39 no 100.0 95.0 0.000 0.000 0.000 7 0 no 0.031 0 0
1 80 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 80 LEU QD 11 no 65.0 99.3 0.613 0.617 0.004 12 4 no 0.121 0 0
1 82 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 84 ARG QB 63 no 5.0 99.7 0.006 0.006 0.000 5 0 no 0.018 0 0
1 84 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 25 no 5.0 93.7 0.027 0.029 0.002 8 0 no 0.097 0 0
1 87 ASP QB 51 no 10.0 80.4 0.003 0.004 0.001 6 0 no 0.116 0 0
1 88 CYS QB 50 no 25.0 100.0 0.041 0.041 0.000 6 0 no 0.012 0 0
1 90 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 93 GLN QE 34 no 70.0 99.5 1.504 1.512 0.008 8 2 no 0.133 0 0
1 93 GLN QG 33 no 65.0 74.4 0.008 0.011 0.003 8 2 no 0.294 0 0
1 95 CYS QB 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 96 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QB 115 no 10.0 94.9 0.111 0.117 0.006 1 0 no 0.234 0 0
1 97 LYS QG 114 no 5.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 98 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LYS QG 32 no 35.0 94.2 0.082 0.087 0.005 8 2 no 0.175 0 0
1 99 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 103 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.035 0 0
1 104 CYS QB 20 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.062 0 0
1 105 LEU QB 17 no 5.0 100.0 0.007 0.007 0.000 10 2 no 0.000 0 0
1 105 LEU QD 15 no 35.0 99.9 0.176 0.176 0.000 11 4 no 0.050 0 0
1 106 ASN QB 5 no 30.0 94.8 0.135 0.143 0.007 14 3 no 0.168 0 0
1 106 ASN QD 4 no 5.0 47.0 0.000 0.000 0.000 14 3 no 0.024 0 0
1 108 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 109 LYS QB 57 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.047 0 0
1 109 LYS QE 49 no 60.0 99.8 0.593 0.594 0.001 7 4 no 0.099 0 0
1 109 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 111 LYS QB 45 no 60.0 98.2 0.089 0.091 0.002 7 1 no 0.182 0 0
1 111 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 111 LYS QG 19 no 25.0 98.8 0.034 0.035 0.000 10 4 no 0.080 0 0
1 112 TYR QB 61 no 50.0 100.0 0.033 0.033 0.000 5 0 no 0.000 0 0
1 114 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 PRO QD 69 no 100.0 79.5 0.002 0.003 0.001 5 1 no 0.141 0 0
1 115 VAL QG 29 no 40.0 99.2 0.267 0.270 0.002 8 1 no 0.141 0 0
1 117 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 PRO QB 112 no 25.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 119 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ASN QD 103 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 PRO QB 118 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.023 0 0
1 120 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PRO QD 98 no 100.0 96.9 0.000 0.000 0.000 3 1 no 0.023 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 11:18:54 AM GMT (wattos1)