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 |
|
|
372206 |
1d2b   |
4327 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d2b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 29
_Stereo_assign_list.Total_e_low_states 0.991
_Stereo_assign_list.Total_e_high_states 75.680
_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 CYS QB 57 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.229 0 0
1 3 CYS QB 36 no 82.8 91.3 0.413 0.452 0.039 6 2 no 0.282 0 0
1 4 VAL QG 30 no 100.0 99.9 2.588 2.590 0.003 7 6 no 0.142 0 0
1 5 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.037 0 0
1 5 PRO QD 24 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.203 0 0
1 6 PRO QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
1 6 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 8 PRO QB 61 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.121 0 0
1 8 PRO QD 55 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.279 0 0
1 8 PRO QG 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.126 0 0
1 9 GLN QB 89 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 12 PHE QB 53 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.148 0 0
1 13 CYS QB 22 no 82.8 98.1 0.393 0.401 0.008 8 3 no 0.346 0 0
1 14 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 SER QB 11 no 96.6 93.9 1.064 1.133 0.069 15 4 no 0.432 0 0
1 16 ASP QB 13 no 100.0 98.8 2.174 2.201 0.027 12 2 no 0.259 0 0
1 17 LEU QD 29 no 100.0 99.8 4.334 4.341 0.007 7 2 no 0.247 0 0
1 18 VAL QG 4 no 100.0 100.0 9.252 9.253 0.001 20 5 no 0.089 0 0
1 20 ARG QB 34 no 75.9 99.8 0.055 0.055 0.000 6 0 no 0.040 0 0
1 22 LYS QB 9 no 96.6 88.1 0.439 0.498 0.059 15 3 no 0.257 0 0
1 22 LYS QD 88 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.132 0 0
1 22 LYS QE 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 24 VAL QG 7 no 100.0 99.9 3.777 3.780 0.003 16 7 no 0.123 0 0
1 25 GLY QA 51 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.126 0 0
1 27 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QD 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 27 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 6 no 100.0 99.9 5.717 5.721 0.004 18 0 no 0.185 0 0
1 30 ASN QB 32 no 100.0 99.6 0.371 0.373 0.002 6 0 no 0.164 0 0
1 31 GLN QB 50 no 100.0 98.4 0.887 0.901 0.014 4 0 no 0.179 0 0
1 34 LEU QB 20 yes 86.2 84.4 0.132 0.156 0.024 8 0 no 0.528 0 1
1 34 LEU QD 27 no 100.0 99.0 6.419 6.483 0.065 7 0 no 0.312 0 0
1 35 TYR QB 26 no 100.0 0.0 0.000 0.037 0.037 7 0 no 0.317 0 0
1 36 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 38 TYR QB 63 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.095 0 0
1 39 GLU QB 60 no 0.0 0.0 0.000 0.004 0.004 4 2 no 0.171 0 0
1 41 LYS QB 91 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.106 0 0
1 42 MET QB 41 no 58.6 100.0 0.357 0.357 0.000 5 0 no 0.015 0 0
1 46 TYR QB 21 no 96.6 98.1 0.789 0.804 0.015 8 1 no 0.336 0 0
1 47 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 48 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 PHE QB 58 no 41.4 96.8 0.085 0.088 0.003 4 1 no 0.142 0 0
1 50 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 92 no 62.1 99.9 2.122 2.125 0.003 1 1 no 0.142 0 0
1 53 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QG 48 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.292 0 0
1 60 PHE QB 40 no 65.5 99.9 0.268 0.269 0.000 5 0 no 0.042 0 0
1 61 VAL QG 1 no 96.6 97.6 0.815 0.835 0.020 29 4 no 0.201 0 0
1 62 TYR QB 43 no 100.0 100.0 0.115 0.115 0.000 5 2 no 0.025 0 0
1 64 PRO QB 62 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.084 0 0
1 66 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.082 0 0
1 69 VAL QG 3 no 93.1 66.9 0.005 0.007 0.002 21 8 no 0.146 0 0
1 71 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 74 HIS QB 18 no 100.0 2.1 0.000 0.021 0.021 10 0 no 0.306 0 0
1 76 SER QB 47 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.127 0 0
1 78 ASN QB 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 79 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 81 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 84 LEU QD 2 no 100.0 99.9 2.454 2.457 0.004 25 2 no 0.152 0 0
1 87 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 88 LYS QB 75 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.217 0 0
1 89 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 10 no 82.8 99.0 0.199 0.201 0.002 15 4 no 0.098 0 0
1 91 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 GLY QA 38 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.098 0 0
1 93 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 93 LEU QD 42 no 24.1 99.9 0.271 0.271 0.000 5 2 no 0.051 0 0
1 94 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 15 no 100.0 100.0 5.923 5.924 0.001 11 2 no 0.110 0 0
1 99 CYS QB 28 no 72.4 96.4 1.047 1.086 0.039 7 2 no 0.282 0 0
1 101 PHE QB 12 no 93.1 95.1 0.016 0.017 0.001 12 2 no 0.054 0 0
1 102 VAL QG 8 no 100.0 100.0 9.330 9.331 0.001 15 0 no 0.075 0 0
1 104 PRO QB 72 no 100.0 0.0 0.000 0.069 0.069 2 0 no 0.289 0 0
1 105 TRP QB 64 no 100.0 82.7 0.063 0.076 0.013 3 0 no 0.306 0 0
1 106 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QB 14 no 100.0 96.1 1.632 1.698 0.066 11 0 no 0.322 0 0
1 108 LEU QD 5 no 100.0 99.5 2.812 2.827 0.015 19 0 no 0.300 0 0
1 109 SER QB 17 no 100.0 96.8 0.425 0.439 0.014 10 0 no 0.218 0 0
1 110 LEU QB 45 no 100.0 0.0 0.000 0.059 0.059 4 0 no 0.301 0 0
1 110 LEU QD 25 no 100.0 97.7 2.539 2.599 0.060 7 0 no 0.308 0 0
1 114 ARG QG 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 118 LYS QB 44 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.225 0 0
1 118 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 TYR QB 19 no 82.8 66.2 0.068 0.102 0.035 8 0 no 0.429 0 0
1 122 VAL QG 67 no 100.0 100.0 0.421 0.421 0.000 2 0 no 0.000 0 0
1 123 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 CYS QB 16 no 100.0 98.6 4.919 4.990 0.071 11 3 no 0.310 0 0
stop_
save_
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