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 |
|
|
524897 |
2lit   |
17904 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lit
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_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 1.060
_Stereo_assign_list.Total_e_high_states 6.960
_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 3 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 19 no 100.0 0.0 0.000 0.010 0.010 12 4 no 0.094 0 0
1 9 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 10 LYS QB 90 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.109 0 0
1 10 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 8 no 100.0 0.0 0.000 0.022 0.022 16 4 no 0.216 0 0
1 14 LEU QB 12 no 100.0 0.0 0.000 0.032 0.032 14 8 no 0.216 0 0
1 14 LEU QD 20 no 70.0 95.1 1.087 1.144 0.056 12 6 no 0.289 0 0
1 15 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 16 LYS QB 49 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.106 0 0
1 18 ARG QB 18 no 100.0 0.0 0.000 0.010 0.010 12 4 no 0.141 0 0
1 18 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 ARG QG 71 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.074 0 0
1 19 CYS QB 48 no 100.0 100.0 0.485 0.485 0.000 8 0 no 0.000 0 0
1 20 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 10 no 90.0 88.5 0.129 0.146 0.017 14 0 no 0.185 0 0
1 21 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 21 GLN QG 73 no 50.0 96.2 0.073 0.076 0.003 6 2 no 0.117 0 0
1 22 CYS QB 29 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.057 0 0
1 23 HIS QB 17 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.161 0 0
1 25 VAL QG 4 no 100.0 99.2 0.830 0.837 0.007 25 2 no 0.153 0 0
1 26 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LYS QG 47 no 100.0 0.0 0.000 0.037 0.037 8 0 no 0.265 0 0
1 28 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 HIS QB 28 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.097 0 0
1 32 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 VAL QG 9 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.115 0 0
1 34 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 35 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 36 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.039 0 0
1 37 LEU QD 1 no 100.0 17.1 0.009 0.050 0.042 50 10 no 0.216 0 0
1 38 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 43 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 43 ARG QD 34 no 10.0 0.0 0.000 0.005 0.005 10 4 no 0.102 0 0
1 43 ARG QG 102 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.192 0 0
1 44 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 SER QB 31 no 95.0 96.6 0.309 0.320 0.011 10 2 no 0.191 0 0
1 46 GLY QA 54 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.148 0 0
1 47 GLN QB 88 no 100.0 92.2 0.129 0.140 0.011 4 0 no 0.285 0 0
1 47 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 TYR QD 108 no 50.0 77.3 0.004 0.005 0.001 1 0 no 0.218 0 0
1 52 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 TYR QB 63 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.088 0 0
1 53 TYR QD 91 yes 100.0 100.0 1.020 1.020 0.000 4 2 no 0.000 0 0
1 53 TYR QE 25 no 35.0 34.1 0.001 0.002 0.002 10 0 no 0.080 0 0
1 57 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 ASN QD 13 no 100.0 0.0 0.000 0.544 0.544 14 10 no 0.154 0 0
1 59 LYS QB 44 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.107 0 0
1 59 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 60 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 60 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASN QD 98 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.115 0 0
1 62 VAL QG 2 no 95.0 99.0 0.986 0.996 0.010 33 6 no 0.169 0 0
1 63 LEU QB 11 no 100.0 34.3 0.002 0.006 0.004 14 4 no 0.161 0 0
1 63 LEU QD 5 no 70.0 97.9 0.265 0.271 0.006 20 8 no 0.104 0 0
1 64 TRP QB 43 no 100.0 0.0 0.000 0.021 0.021 8 0 no 0.183 0 0
1 65 ASP QB 87 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.224 0 0
1 66 GLU QB 61 no 15.0 100.0 0.038 0.038 0.000 6 0 no 0.000 0 0
1 66 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 67 ASN QB 86 no 90.0 80.1 0.012 0.015 0.003 4 0 no 0.095 0 0
1 68 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 ASN QD 14 no 70.0 97.1 0.263 0.271 0.008 13 12 no 0.134 0 0
1 69 MET QB 16 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.078 0 0
1 71 GLU QB 23 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.103 0 0
1 72 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 73 LEU QB 42 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.130 0 0
1 73 LEU QD 7 no 100.0 0.0 0.000 0.003 0.003 16 0 no 0.087 0 0
1 75 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 HIS QB 21 no 95.0 94.4 0.110 0.116 0.006 10 0 no 0.143 0 0
1 78 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLY QA 84 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.175 0 0
1 85 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLY QA 58 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.115 0 0
1 90 LEU QB 53 no 5.0 64.0 0.006 0.010 0.003 8 4 no 0.171 0 0
1 90 LEU QD 6 no 100.0 0.0 0.000 0.015 0.015 18 4 no 0.230 0 0
1 92 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LYS QD 95 no 65.0 98.2 0.017 0.017 0.000 2 0 no 0.079 0 0
1 93 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 93 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LYS QB 55 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.107 0 0
1 94 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASP QB 52 no 100.0 0.0 0.000 0.010 0.010 8 2 no 0.106 0 0
1 96 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASN QB 41 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.109 0 0
1 97 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 ASP QB 15 no 100.0 72.2 0.028 0.038 0.011 12 0 no 0.105 0 0
1 99 LEU QB 40 no 0.0 0.0 0.000 0.022 0.022 8 0 no 0.226 0 0
1 99 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
1 102 TYR QB 78 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.095 0 0
1 103 LEU QB 32 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.120 0 0
1 103 LEU QD 3 no 100.0 0.0 0.000 0.002 0.002 26 8 no 0.098 0 0
1 104 LYS QB 38 no 100.0 100.0 0.098 0.098 0.000 8 0 no 0.000 0 0
1 105 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 105 LYS QE 93 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.126 0 0
1 108 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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