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 |
|
|
600411 |
2n4i   |
17833 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.8
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 6.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.820
_Stereo_assign_list.Total_e_high_states 42.366
_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 GLU QB 51 no 0.0 0.0 0.000 0.005 0.005 6 4 no 0.122 0 0
1 5 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 PHE QD 42 no 75.0 75.1 14.143 18.826 4.683 6 2 yes 4.124 13 21
1 6 PHE QE 53 no 65.0 76.1 1.306 1.716 0.409 5 2 no 0.813 0 2
1 7 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 8 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.014 0 0
1 9 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.038 0 0
1 11 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 14 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.053 0 0
1 14 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 15 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 LEU QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 16 LEU QD 6 no 0.0 0.0 0.000 0.000 0.000 20 16 no 0.062 0 0
1 19 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 LEU QD 25 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.126 0 0
1 20 GLY QA 10 no 0.0 0.0 0.000 0.000 0.000 18 12 no 0.029 0 0
1 22 ASN QB 49 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.151 0 0
1 23 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.047 0 0
1 23 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.038 0 0
1 24 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.056 0 0
1 24 GLU QG 3 no 100.0 0.0 0.000 0.001 0.001 22 16 no 0.062 0 0
1 25 LEU QB 101 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.152 0 0
1 25 LEU QD 24 no 0.0 0.0 0.000 0.004 0.004 10 10 no 0.272 0 0
1 28 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.041 0 0
1 29 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 LEU QD 7 no 0.0 0.0 0.000 0.360 0.360 20 18 yes 1.880 2 3
1 30 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 32 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.039 0 0
1 33 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.039 0 0
1 34 GLN QB 77 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.084 0 0
1 34 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 39 GLU QB 76 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.092 0 0
1 39 GLU QG 5 no 100.0 0.0 0.000 0.001 0.001 20 16 no 0.068 0 0
1 41 ARG QB 39 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.091 0 0
1 41 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 43 PHE QE 52 yes 100.0 100.0 5.320 5.320 0.000 5 2 no 0.058 0 0
1 53 LEU QD 4 no 0.0 0.0 0.000 0.001 0.001 22 20 no 0.052 0 0
1 54 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.058 0 0
1 54 TYR QD 92 no 30.0 99.7 0.173 0.174 0.000 3 0 no 0.083 0 0
1 54 TYR QE 106 yes 90.0 52.3 1.544 2.953 1.409 1 0 yes 3.801 2 2
1 55 ARG QB 12 no 100.0 0.0 0.000 0.001 0.001 16 12 no 0.092 0 0
1 55 ARG QD 18 no 100.0 0.0 0.000 0.001 0.001 12 12 no 0.083 0 0
1 55 ARG QG 38 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.129 0 0
1 56 ASP QB 37 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.129 0 0
1 57 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0
1 58 LYS QG 74 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0
1 63 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.041 0 0
1 67 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 TYR QD 99 no 70.0 48.6 0.000 0.001 0.000 2 0 no 0.087 0 0
1 68 TYR QE 91 no 50.0 4.2 0.081 1.927 1.846 3 0 yes 2.570 9 9
1 73 GLU QB 23 no 0.0 0.0 0.000 0.000 0.000 10 8 no 0.045 0 0
1 73 GLU QG 17 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.106 0 0
1 74 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 26 20 no 0.025 0 0
1 75 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 26 24 no 0.081 0 0
1 76 LYS QB 14 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.161 0 0
1 76 LYS QD 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 76 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.024 0 0
1 76 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 77 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.032 0 0
1 79 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.024 0 0
1 80 GLY QA 21 no 0.0 0.0 0.000 0.001 0.001 10 8 no 0.084 0 0
1 81 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.031 0 0
1 81 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLY QA 11 no 100.0 0.0 0.000 0.002 0.002 16 12 no 0.092 0 0
1 83 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.032 0 0
1 83 LYS QD 67 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.053 0 0
1 83 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.031 0 0
1 83 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.041 0 0
1 84 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 86 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 87 ARG QB 13 no 100.0 0.0 0.000 0.002 0.002 16 16 no 0.106 0 0
1 87 ARG QD 35 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.081 0 0
1 87 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.033 0 0
1 88 ILE QG 15 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.139 0 0
1 89 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QB 27 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.087 0 0
1 91 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.047 0 0
1 94 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 TYR QD 57 no 95.0 86.6 0.012 0.014 0.002 4 2 no 0.365 0 0
1 99 TYR QE 90 yes 85.0 81.8 3.637 4.448 0.810 3 0 yes 3.706 2 2
1 102 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 103 PHE QB 8 no 0.0 0.0 0.000 0.103 0.103 20 20 no 0.360 0 0
1 103 PHE QD 95 no 40.0 90.3 2.255 2.498 0.243 2 0 yes 2.082 1 2
1 103 PHE QE 44 no 95.0 68.6 0.071 0.103 0.032 6 4 no 0.360 0 0
1 104 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 104 LYS QD 61 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.091 0 0
1 104 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.038 0 0
1 108 PHE QB 104 no 100.0 0.0 0.000 1.764 1.764 2 2 no 0.000 0 0
1 108 PHE QD 89 no 85.0 90.8 1.057 1.163 0.107 3 0 yes 1.457 1 1
1 108 PHE QE 94 no 80.0 100.0 0.946 0.946 0.000 2 0 no 0.040 0 0
1 109 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 110 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 110 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 116 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 117 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 117 LYS QE 32 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.062 0 0
1 117 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
stop_
save_
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