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 |
|
|
442437 |
2kcp   |
16091 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_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 0.044
_Stereo_assign_list.Total_e_high_states 171.944
_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 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 5 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 6 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 6 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 8 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QD 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.143 0 0
1 16 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 17 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 18 ARG QD 79 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.083 0 0
1 19 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QD 18 no 100.0 99.9 1.733 1.734 0.001 19 2 no 0.083 0 0
1 21 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 25 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 ASN QB 25 no 75.0 99.9 0.075 0.075 0.000 16 6 no 0.042 0 0
1 26 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.080 0 0
1 27 VAL QG 1 no 100.0 100.0 15.077 15.077 0.000 56 18 no 0.011 0 0
1 28 VAL QG 11 no 100.0 100.0 25.577 25.578 0.002 30 14 no 0.074 0 0
1 29 ASP QB 8 no 100.0 100.0 0.713 0.713 0.000 35 22 no 0.037 0 0
1 30 PRO QB 43 no 100.0 99.9 1.974 1.975 0.002 9 3 no 0.079 0 0
1 30 PRO QD 10 no 100.0 100.0 0.869 0.869 0.000 31 17 no 0.058 0 0
1 30 PRO QG 21 no 100.0 100.0 2.698 2.699 0.000 17 9 no 0.062 0 0
1 31 GLU QB 42 no 100.0 100.0 1.146 1.146 0.000 9 2 no 0.000 0 0
1 31 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 33 GLY QA 35 no 100.0 100.0 0.801 0.801 0.000 12 6 no 0.067 0 0
1 34 LYS QB 24 no 100.0 100.0 0.863 0.863 0.000 16 4 no 0.037 0 0
1 34 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 29 no 100.0 100.0 1.452 1.452 0.000 13 1 no 0.009 0 0
1 35 VAL QG 12 no 100.0 100.0 25.345 25.345 0.000 29 9 no 0.007 0 0
1 36 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 36 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 37 ILE QG 19 no 60.0 100.0 0.010 0.010 0.000 18 3 no 0.000 0 0
1 39 GLU QB 28 no 30.0 99.8 0.215 0.215 0.000 13 0 no 0.061 0 0
1 39 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 41 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.059 0 0
1 41 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 42 ASN QB 27 no 100.0 99.8 0.311 0.312 0.001 14 6 no 0.049 0 0
1 42 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 VAL QG 44 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.091 0 0
1 44 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 50 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 57 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.046 0 0
1 60 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 GLY QA 41 no 100.0 100.0 0.719 0.719 0.000 10 5 no 0.000 0 0
1 63 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 64 VAL QG 4 no 100.0 100.0 7.522 7.523 0.000 44 10 no 0.046 0 0
1 65 GLU QB 16 no 100.0 100.0 1.154 1.155 0.000 23 11 no 0.049 0 0
1 65 GLU QG 58 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.059 0 0
1 67 ASN QD 38 no 85.0 99.5 0.042 0.042 0.000 10 2 no 0.063 0 0
1 68 LEU QB 22 no 40.0 98.6 0.023 0.024 0.000 17 11 no 0.065 0 0
1 68 LEU QD 6 no 100.0 100.0 6.941 6.941 0.000 42 16 no 0.063 0 0
1 69 GLY QA 47 no 15.0 100.0 0.008 0.008 0.000 7 2 no 0.000 0 0
1 70 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.018 0 0
1 70 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 VAL QG 3 no 100.0 100.0 15.043 15.043 0.000 48 11 no 0.011 0 0
1 72 ARG QB 15 no 100.0 98.6 0.223 0.226 0.003 23 4 no 0.098 0 0
1 72 ARG QD 53 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.073 0 0
1 72 ARG QG 32 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.082 0 0
1 73 VAL QG 2 no 100.0 100.0 7.129 7.131 0.002 54 12 no 0.121 0 0
1 75 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.017 0 0
1 76 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 76 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 PRO QG 26 no 60.0 97.5 0.149 0.152 0.004 15 8 no 0.146 0 0
1 78 GLY QA 48 no 90.0 99.4 0.724 0.729 0.005 7 4 no 0.146 0 0
1 79 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 81 GLY QA 46 no 100.0 100.0 0.587 0.587 0.000 7 2 no 0.043 0 0
1 82 VAL QG 23 no 100.0 100.0 9.258 9.259 0.001 16 4 no 0.090 0 0
1 83 ILE QG 20 no 80.0 99.7 0.385 0.386 0.001 17 6 no 0.101 0 0
1 84 ASN QB 31 no 80.0 99.9 0.091 0.091 0.000 12 4 no 0.023 0 0
1 85 GLY QA 13 no 100.0 100.0 0.274 0.274 0.000 27 12 no 0.000 0 0
1 86 VAL QG 7 no 100.0 100.0 21.522 21.530 0.008 38 18 no 0.155 0 0
1 87 LEU QB 9 no 100.0 99.7 0.606 0.608 0.002 34 21 no 0.155 0 0
1 87 LEU QD 5 no 100.0 100.0 18.029 18.030 0.001 43 23 no 0.062 0 0
1 88 ILE QG 14 no 95.0 93.2 0.010 0.010 0.001 24 5 no 0.163 0 0
1 89 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 89 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 91 LEU QD 17 no 100.0 100.0 2.601 2.603 0.001 21 5 no 0.088 0 0
1 92 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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