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 |
|
|
613829 |
2nbn   |
25984 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_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 1.052
_Stereo_assign_list.Total_e_high_states 4.715
_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 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 VAL QG 18 no 0.0 0.0 0.000 0.078 0.078 12 4 no 0.339 0 0
1 4 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 GLU QB 64 no 100.0 0.0 0.000 0.024 0.024 6 0 no 0.431 0 0
1 8 GLU QG 63 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.176 0 0
1 9 ARG QB 123 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.177 0 0
1 10 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 35 no 100.0 94.6 0.362 0.383 0.021 8 2 no 0.271 0 0
1 11 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 11 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 33 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.094 0 0
1 15 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 17 no 0.0 0.0 0.000 0.028 0.028 12 4 no 0.202 0 0
1 18 ASP QB 94 no 0.0 0.0 0.000 0.019 0.019 4 0 no 0.142 0 0
1 19 PRO QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.039 0 0
1 19 PRO QD 100 no 100.0 100.0 0.207 0.207 0.000 4 1 no 0.000 0 0
1 19 PRO QG 116 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0
1 20 ASN QB 66 no 100.0 99.3 0.394 0.397 0.003 6 2 no 0.065 0 0
1 20 ASN QD 47 no 100.0 99.9 0.233 0.233 0.000 7 3 no 0.018 0 0
1 21 GLY QA 124 no 100.0 0.0 0.000 0.015 0.015 2 2 no 0.133 0 0
1 22 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 22 PRO QD 70 no 100.0 36.5 0.009 0.024 0.015 5 2 no 0.133 0 0
1 23 ARG QB 103 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.071 0 0
1 23 ARG QD 62 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.131 0 0
1 24 LYS QB 114 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.147 0 0
1 24 LYS QG 61 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.177 0 0
1 25 VAL QG 25 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.071 0 0
1 26 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 27 GLY QA 69 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.102 0 0
1 28 VAL QG 2 no 100.0 0.0 0.000 0.008 0.008 18 0 no 0.139 0 0
1 29 PHE QB 93 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.160 0 0
1 30 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLN QE 6 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.148 0 0
1 30 GLN QG 24 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.148 0 0
1 31 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.050 0 0
1 31 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.088 0 0
1 32 ASN QB 15 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.099 0 0
1 32 ASN QD 91 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.099 0 0
1 33 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LYS QB 45 no 100.0 0.0 0.000 0.014 0.014 8 4 no 0.199 0 0
1 34 LYS QG 23 no 80.0 0.0 0.000 0.025 0.025 10 4 no 0.363 0 0
1 37 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 89 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.218 0 0
1 39 VAL QG 3 no 100.0 0.0 0.000 0.034 0.034 18 8 no 0.212 0 0
1 40 GLU QB 88 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.124 0 0
1 40 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 41 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QE 27 no 100.0 0.0 0.000 0.011 0.011 10 8 no 0.232 0 0
1 41 GLN QG 43 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.232 0 0
1 42 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.050 0 0
1 43 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 60 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.306 0 0
1 45 ASP QB 59 no 100.0 0.0 0.000 0.033 0.033 6 0 no 0.265 0 0
1 46 LEU QB 42 no 100.0 0.0 0.000 0.018 0.018 8 4 no 0.162 0 0
1 46 LEU QD 5 no 0.0 0.0 0.000 0.045 0.045 14 4 no 0.213 0 0
1 47 LYS QB 86 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.117 0 0
1 47 LYS QG 32 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.128 0 0
1 48 GLN QB 85 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.156 0 0
1 48 GLN QG 31 no 100.0 99.0 0.374 0.378 0.004 8 0 no 0.067 0 0
1 49 LEU QB 41 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.217 0 0
1 49 LEU QD 8 no 100.0 0.0 0.000 0.004 0.004 14 8 no 0.148 0 0
1 50 LYS QB 40 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.197 0 0
1 50 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 LYS QG 58 no 100.0 0.0 0.000 0.034 0.034 6 0 no 0.296 0 0
1 51 VAL QG 20 no 95.0 0.0 0.000 0.094 0.094 10 0 no 0.467 0 0
1 52 ASP QB 30 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.084 0 0
1 53 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QE 110 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.188 0 0
1 53 GLN QG 57 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.274 0 0
1 54 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 56 PHE QB 56 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.192 0 0
1 59 PRO QB 109 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 59 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 61 VAL QG 1 no 10.0 0.0 0.000 0.023 0.023 22 4 no 0.140 0 0
1 63 VAL QG 55 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.151 0 0
1 65 VAL QG 11 no 100.0 0.0 0.000 0.032 0.032 12 0 no 0.309 0 0
1 66 GLY QA 7 no 10.0 0.0 0.000 0.038 0.038 14 8 no 0.363 0 0
1 67 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QD 10 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.101 0 0
1 68 GLU QB 79 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 68 GLU QG 54 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.159 0 0
1 69 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 71 LEU QD 39 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.142 0 0
1 73 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 78 LEU QB 21 no 100.0 99.9 0.223 0.224 0.000 10 2 no 0.055 0 0
1 78 LEU QD 34 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.053 0 0
1 80 VAL QG 51 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.060 0 0
1 81 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.030 0 0
1 82 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 84 LEU QB 26 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.073 0 0
1 84 LEU QD 38 no 100.0 0.0 0.000 0.019 0.019 8 4 no 0.196 0 0
1 85 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 86 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 86 GLN QG 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.123 0 0
1 88 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 88 LYS QE 106 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 88 LYS QG 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 89 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 90 GLU QB 29 no 100.0 99.7 0.271 0.272 0.001 8 0 no 0.070 0 0
1 90 GLU QG 28 no 100.0 99.2 1.219 1.229 0.010 8 0 no 0.126 0 0
1 91 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.030 0 0
1 91 LEU QD 36 no 0.0 0.0 0.000 0.025 0.025 8 4 no 0.198 0 0
1 92 SER QB 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.060 0 0
1 93 GLY QA 67 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.097 0 0
1 94 ASP QB 9 no 100.0 94.8 0.370 0.391 0.020 13 4 no 0.157 0 0
1 96 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 19 no 100.0 0.0 0.000 0.005 0.005 12 8 no 0.092 0 0
1 97 LEU QD 4 no 10.0 0.0 0.000 0.019 0.019 18 12 no 0.275 0 0
1 100 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LEU QB 13 no 0.0 0.0 0.000 0.005 0.005 12 4 no 0.150 0 0
1 101 LEU QD 12 no 100.0 0.0 0.000 0.045 0.045 12 4 no 0.266 0 0
1 103 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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