NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430717 |
2jop   |
15189 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jop
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 50
_Stereo_assign_list.Total_e_low_states 0.605
_Stereo_assign_list.Total_e_high_states 38.277
_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 22 ARG QB 108 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.036 0 0
1 23 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.022 0 0
1 23 LEU QD 9 no 100.0 99.9 2.437 2.439 0.001 14 4 no 0.094 0 0
1 24 SER QB 35 no 46.0 95.7 0.042 0.044 0.002 8 0 no 0.103 0 0
1 25 TRP QB 45 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.056 0 0
1 26 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 ASP QB 25 no 22.0 87.0 0.010 0.012 0.002 10 3 no 0.082 0 0
1 28 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 PRO QD 47 no 100.0 86.9 0.000 0.001 0.000 7 4 no 0.093 0 0
1 28 PRO QG 104 no 98.0 100.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 30 PHE QB 23 no 100.0 100.0 0.693 0.693 0.000 10 1 no 0.056 0 0
1 31 GLN QB 70 no 60.0 99.9 0.663 0.663 0.001 5 4 no 0.072 0 0
1 31 GLN QG 65 no 28.0 92.1 0.023 0.025 0.002 5 0 no 0.160 0 0
1 33 ARG QB 68 no 98.0 100.0 0.004 0.004 0.000 5 3 no 0.000 0 0
1 33 ARG QD 58 no 58.0 98.5 0.165 0.167 0.002 6 3 no 0.146 0 0
1 33 ARG QG 67 no 20.0 99.7 0.134 0.135 0.000 5 2 no 0.069 0 0
1 34 LEU QB 39 no 100.0 93.6 0.028 0.030 0.002 8 5 no 0.120 0 0
1 34 LEU QD 1 no 100.0 99.7 8.558 8.580 0.022 19 6 no 0.303 0 0
1 36 ARG QG 85 no 2.0 92.5 0.014 0.015 0.001 3 0 no 0.198 0 0
1 37 SER QB 69 no 24.0 98.8 0.106 0.107 0.001 5 4 no 0.146 0 0
1 39 SER QB 44 no 20.0 96.5 0.006 0.006 0.000 7 0 no 0.054 0 0
1 42 GLN QB 34 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.091 0 0
1 43 GLY QA 16 no 4.0 15.4 0.001 0.004 0.003 12 7 no 0.120 0 0
1 44 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 46 no 100.0 79.5 0.003 0.004 0.001 7 4 no 0.222 0 0
1 45 LEU QD 6 no 94.0 100.0 0.344 0.344 0.000 16 7 no 0.032 0 0
1 46 GLU QB 20 no 100.0 100.0 2.267 2.268 0.001 11 2 no 0.082 0 0
1 46 GLU QG 52 no 94.0 100.0 0.346 0.346 0.000 6 0 no 0.041 0 0
1 47 VAL QG 5 no 42.0 98.9 0.498 0.503 0.005 16 2 no 0.222 0 0
1 48 TYR QB 32 no 100.0 1.9 0.000 0.001 0.001 9 4 no 0.072 0 0
1 49 LEU QB 26 no 48.0 25.0 0.027 0.108 0.081 10 4 no 0.454 0 0
1 49 LEU QD 11 no 50.0 97.7 0.037 0.038 0.001 14 8 no 0.098 0 0
1 51 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 64 no 100.0 96.6 0.039 0.041 0.001 5 0 no 0.283 0 0
1 53 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 54 HIS QB 19 no 32.0 57.1 0.013 0.022 0.010 11 2 no 0.163 0 0
1 55 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 MET QG 77 no 50.0 99.2 0.083 0.084 0.001 4 0 no 0.094 0 0
1 56 VAL QG 8 no 100.0 99.5 0.803 0.807 0.004 14 2 no 0.136 0 0
1 57 CYS QB 56 no 46.0 73.3 0.115 0.156 0.042 6 1 no 0.279 0 0
1 58 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 GLN QG 51 no 38.0 80.9 0.035 0.043 0.008 6 0 no 0.218 0 0
1 60 SER QB 37 no 72.0 100.0 0.062 0.062 0.000 8 2 no 0.015 0 0
1 61 TRP QB 55 no 100.0 85.8 0.000 0.000 0.000 6 1 no 0.022 0 0
1 62 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 76 no 40.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 63 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 66 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 TRP QB 49 no 48.0 99.8 0.294 0.295 0.001 6 0 no 0.077 0 0
1 69 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QB 54 no 4.0 97.9 0.004 0.004 0.000 6 1 no 0.034 0 0
1 71 PRO QD 80 no 26.0 94.4 0.031 0.033 0.002 4 1 no 0.152 0 0
1 71 PRO QG 75 no 100.0 88.4 0.396 0.449 0.052 4 0 no 0.268 0 0
1 73 GLN QB 57 no 100.0 96.7 0.233 0.241 0.008 6 2 no 0.145 0 0
1 76 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 VAL QG 2 no 34.0 99.6 0.163 0.164 0.001 18 5 no 0.082 0 0
1 78 CYS QB 27 no 36.0 33.0 0.002 0.005 0.004 10 6 no 0.102 0 0
1 79 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 13 no 64.0 92.7 0.092 0.100 0.007 12 0 no 0.263 0 0
1 82 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 CYS QB 10 no 94.0 95.5 0.093 0.097 0.004 14 7 no 0.102 0 0
1 84 GLY QA 63 no 2.0 1.7 0.000 0.000 0.000 5 0 no 0.033 0 0
1 85 ASP QB 40 no 100.0 0.0 0.000 0.005 0.005 8 6 no 0.120 0 0
1 86 PRO QB 15 no 100.0 0.0 0.000 0.044 0.044 12 6 no 0.241 0 0
1 86 PRO QD 28 no 100.0 10.4 0.001 0.006 0.005 10 8 no 0.120 0 0
1 86 PRO QG 17 no 100.0 97.6 0.833 0.854 0.020 11 1 no 0.182 0 0
1 87 LEU QB 14 no 100.0 0.0 0.000 0.041 0.041 12 4 no 0.313 0 0
1 87 LEU QD 30 no 100.0 97.3 5.252 5.398 0.146 9 2 no 0.339 0 0
1 88 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 LEU QB 31 no 100.0 0.0 0.000 0.002 0.002 9 4 no 0.119 0 0
1 89 LEU QD 21 no 78.0 97.2 0.207 0.213 0.006 11 3 no 0.138 0 0
1 90 GLY QA 83 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.064 0 0
1 91 PRO QB 94 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.140 0 0
1 92 PHE QB 38 no 28.0 88.0 0.003 0.003 0.000 8 3 no 0.065 0 0
1 93 LEU QD 62 no 14.0 95.2 0.001 0.001 0.000 5 0 no 0.023 0 0
1 94 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 100 SER QB 93 no 10.0 99.0 0.006 0.006 0.000 2 0 no 0.052 0 0
1 101 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.089 0 0
1 102 ILE QG 18 no 100.0 99.9 1.488 1.490 0.002 11 2 no 0.082 0 0
1 103 ILE QG 36 no 100.0 99.7 2.087 2.092 0.006 8 1 no 0.146 0 0
1 104 CYS QB 29 no 98.0 96.9 0.001 0.001 0.000 9 1 no 0.082 0 0
1 105 TYR QB 42 no 100.0 100.0 0.009 0.009 0.000 7 0 no 0.150 0 0
1 106 GLY QA 91 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.114 0 0
1 108 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 108 LEU QD 3 no 72.0 99.9 0.566 0.567 0.000 17 7 no 0.078 0 0
1 109 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 110 SER QB 41 no 62.0 99.8 0.097 0.097 0.000 7 0 no 0.037 0 0
1 111 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.047 0 0
1 113 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 CYS QB 7 no 62.0 98.8 0.162 0.164 0.002 15 2 no 0.116 0 0
1 118 ARG QB 82 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.021 0 0
1 119 ASN QB 81 no 2.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 121 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 MET QG 71 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.263 0 0
1 122 CYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 SER QB 61 no 58.0 99.4 0.441 0.444 0.003 5 0 no 0.095 0 0
1 125 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 125 LEU QD 78 no 4.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 126 GLY QA 24 no 98.0 100.0 1.379 1.380 0.000 10 3 no 0.065 0 0
1 127 LEU QB 33 no 74.0 99.9 0.057 0.057 0.000 9 7 no 0.027 0 0
1 127 LEU QD 4 no 100.0 99.4 6.111 6.149 0.038 17 8 no 0.182 0 0
1 129 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.057 0 0
1 130 LEU QD 66 no 80.0 100.0 0.100 0.100 0.000 5 2 no 0.000 0 0
1 131 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 10:39:36 PM GMT (wattos1)