NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431841 |
2jr0   |
15312 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jr0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 0.231
_Stereo_assign_list.Total_e_high_states 43.813
_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 4 ARG QG 91 no 5.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 6 GLY QA 68 no 30.0 100.0 0.352 0.352 0.000 2 2 no 0.000 0 0
1 9 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 17 no 40.0 100.0 0.026 0.026 0.000 8 4 no 0.000 0 0
1 15 LEU QB 44 no 100.0 99.9 0.500 0.500 0.001 3 1 no 0.103 0 0
1 16 TYR QB 43 no 100.0 96.5 0.269 0.279 0.010 3 1 no 0.164 0 0
1 19 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 42 no 30.0 99.3 0.079 0.079 0.001 3 1 no 0.052 0 0
1 20 LEU QD 90 no 25.0 100.0 0.047 0.047 0.000 1 0 no 0.000 0 0
1 21 ARG QG 95 no 30.0 99.6 0.023 0.023 0.000 1 1 no 0.042 0 0
1 24 ASN QB 40 no 55.0 100.0 0.600 0.600 0.000 3 0 no 0.000 0 0
1 25 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 28 LEU QB 66 no 100.0 100.0 0.004 0.004 0.000 2 1 no 0.110 0 0
1 28 LEU QD 58 no 50.0 100.0 0.268 0.268 0.000 2 0 no 0.000 0 0
1 29 PHE QB 46 no 100.0 100.0 0.016 0.016 0.000 3 2 no 0.000 0 0
1 30 LYS QG 65 no 90.0 81.7 0.000 0.000 0.000 2 1 no 0.038 0 0
1 31 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 31 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 5 no 100.0 100.0 7.368 7.368 0.000 13 2 no 0.000 0 0
1 34 GLU QG 88 no 100.0 100.0 0.957 0.957 0.000 1 0 no 0.004 0 0
1 35 GLU QB 10 no 100.0 100.0 4.599 4.600 0.001 10 2 no 0.064 0 0
1 35 GLU QG 87 no 55.0 99.9 0.166 0.166 0.000 1 0 no 0.028 0 0
1 36 LYS QD 93 no 80.0 100.0 0.709 0.709 0.000 1 1 no 0.037 0 0
1 37 ASN QB 56 no 75.0 99.8 0.276 0.276 0.001 2 0 no 0.109 0 0
1 38 ILE QG 2 no 100.0 100.0 0.138 0.138 0.000 23 2 no 0.000 0 0
1 41 LYS QB 35 no 100.0 99.9 1.375 1.376 0.001 4 2 no 0.055 0 0
1 42 ASP QB 33 no 100.0 99.9 0.986 0.986 0.001 4 1 no 0.030 0 0
1 44 TYR QB 55 no 100.0 100.0 1.757 1.757 0.000 2 0 no 0.031 0 0
1 45 GLU QG 86 no 70.0 100.0 0.202 0.202 0.000 1 0 no 0.000 0 0
1 46 TYR QB 54 no 30.0 100.0 0.045 0.045 0.000 2 0 no 0.000 0 0
1 48 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 LYS QD 84 no 15.0 100.0 0.082 0.082 0.000 1 0 no 0.019 0 0
1 49 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 LEU QD 23 no 50.0 100.0 0.223 0.223 0.000 6 0 no 0.000 0 0
1 51 VAL QG 22 no 100.0 34.6 0.000 0.000 0.000 7 4 no 0.016 0 0
1 55 VAL QG 13 no 100.0 100.0 0.113 0.113 0.000 9 1 no 0.000 0 0
1 56 ARG QB 27 no 40.0 73.9 0.163 0.220 0.058 5 0 no 0.265 0 0
1 56 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 59 GLU QG 19 no 50.0 100.0 0.092 0.092 0.000 7 0 no 0.000 0 0
1 62 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 SER QB 80 no 100.0 100.0 0.084 0.084 0.000 1 0 no 0.000 0 0
1 64 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 GLU QB 9 no 75.0 100.0 2.511 2.511 0.000 11 2 no 0.017 0 0
1 66 GLU QG 29 no 40.0 100.0 0.448 0.449 0.000 5 1 no 0.044 0 0
1 67 LYS QB 34 no 10.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 67 LYS QG 63 no 75.0 5.6 0.000 0.001 0.001 2 1 no 0.046 0 0
1 68 HIS QB 36 no 60.0 100.0 0.103 0.103 0.000 4 3 no 0.000 0 0
1 69 LEU QB 79 no 100.0 99.9 1.231 1.231 0.001 1 0 no 0.072 0 0
1 74 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 TYR QB 53 no 70.0 100.0 0.086 0.086 0.000 2 0 no 0.000 0 0
1 80 VAL QG 12 no 100.0 100.0 0.165 0.165 0.000 9 0 no 0.000 0 0
1 82 ARG QB 38 no 100.0 100.0 0.256 0.256 0.000 3 0 no 0.000 0 0
1 82 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QD 78 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.057 0 0
1 85 LEU QD 25 no 30.0 100.0 0.012 0.012 0.000 6 2 no 0.000 0 0
1 86 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 86 ARG QD 61 no 75.0 100.0 0.050 0.050 0.000 2 1 no 0.000 0 0
1 87 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 87 LEU QD 16 no 15.0 100.0 0.004 0.004 0.000 8 2 no 0.000 0 0
1 88 GLY QA 28 no 40.0 100.0 0.007 0.007 0.000 5 1 no 0.000 0 0
1 89 VAL QG 4 no 100.0 96.4 2.398 2.487 0.089 15 2 no 0.360 0 0
1 92 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 ILE QG 3 no 100.0 99.6 0.000 0.000 0.000 16 1 no 0.065 0 0
1 94 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 95 LEU QB 51 no 40.0 100.0 0.050 0.050 0.000 2 0 no 0.000 0 0
1 95 LEU QD 20 no 30.0 100.0 0.087 0.087 0.000 7 1 no 0.000 0 0
1 97 SER QB 32 no 95.0 100.0 3.095 3.095 0.000 4 0 no 0.016 0 0
1 98 LYS QB 50 no 85.0 100.0 0.355 0.355 0.000 2 0 no 0.000 0 0
1 98 LYS QG 76 no 35.0 100.0 0.085 0.085 0.000 1 0 no 0.000 0 0
1 100 PRO QB 75 no 50.0 100.0 0.160 0.160 0.000 1 0 no 0.000 0 0
1 100 PRO QD 49 no 80.0 100.0 0.035 0.035 0.000 2 0 no 0.000 0 0
1 100 PRO QG 74 no 100.0 100.0 0.445 0.445 0.000 1 0 no 0.000 0 0
1 102 ARG QB 48 no 100.0 100.0 0.345 0.345 0.000 2 0 no 0.000 0 0
1 103 VAL QG 7 no 100.0 100.0 3.643 3.643 0.000 12 5 no 0.000 0 0
1 104 PHE QB 45 no 25.0 69.2 0.029 0.042 0.013 3 2 no 0.243 0 0
1 105 ILE QG 8 no 100.0 33.3 0.027 0.081 0.054 11 0 no 0.173 0 0
1 107 ILE QG 1 no 100.0 0.0 0.000 0.000 0.000 30 2 no 0.000 0 0
1 108 VAL QG 11 no 100.0 100.0 1.215 1.215 0.000 10 4 no 0.016 0 0
1 109 ASP QB 47 no 95.0 100.0 0.248 0.248 0.000 2 0 no 0.039 0 0
1 110 LEU QD 31 no 95.0 100.0 0.088 0.088 0.000 4 0 no 0.000 0 0
1 111 VAL QG 6 no 100.0 100.0 1.947 1.947 0.000 13 7 no 0.000 0 0
1 112 LYS QB 73 no 55.0 100.0 0.307 0.307 0.000 1 0 no 0.000 0 0
1 113 LYS QG 72 no 85.0 99.8 0.136 0.136 0.000 1 0 no 0.043 0 0
1 114 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 118 LYS QG 71 no 70.0 100.0 0.255 0.255 0.000 1 0 no 0.005 0 0
1 120 GLY QA 18 no 100.0 100.0 0.430 0.430 0.000 8 6 no 0.000 0 0
1 123 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 124 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 125 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 126 VAL QG 21 no 100.0 100.0 1.786 1.786 0.000 7 3 no 0.000 0 0
1 127 LEU QD 24 no 20.0 99.7 0.021 0.021 0.000 6 1 no 0.036 0 0
stop_
save_
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