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 |
|
|
609427 |
5kes   |
30102 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kes
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_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 0.210
_Stereo_assign_list.Total_e_high_states 100.675
_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 8 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.136 0 0
1 9 SER QB 39 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.113 0 0
1 11 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 13 PHE QB 6 no 100.0 100.0 3.151 3.152 0.001 19 4 no 0.047 0 0
1 14 ILE QG 9 no 100.0 100.0 1.189 1.189 0.000 16 2 no 0.042 0 0
1 15 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 15 GLU QG 123 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 16 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 16 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 PHE QB 29 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.075 0 0
1 18 ARG QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
1 18 ARG QD 22 no 100.0 99.7 1.531 1.536 0.004 13 5 no 0.235 0 0
1 18 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QG 28 no 100.0 99.6 1.319 1.324 0.005 10 0 no 0.182 0 0
1 20 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 119 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.201 0 0
1 21 LEU QB 12 no 100.0 100.0 1.772 1.772 0.000 16 4 no 0.017 0 0
1 21 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.125 0 0
1 22 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 22 LEU QD 14 no 100.0 0.0 0.000 0.002 0.002 16 6 no 0.101 0 0
1 23 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 24 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QD 34 no 100.0 0.0 0.000 0.013 0.013 10 8 no 0.340 0 0
1 26 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 27 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.031 0 0
1 28 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 116 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.104 0 0
1 30 GLN QG 115 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.116 0 0
1 31 LEU QB 26 no 100.0 100.0 1.645 1.645 0.000 11 2 no 0.039 0 0
1 31 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 33 LEU QB 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 33 LEU QD 63 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 34 GLN QB 45 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.120 0 0
1 35 ILE QG 44 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.120 0 0
1 38 LEU QB 62 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 38 LEU QD 8 no 85.0 0.0 0.000 0.009 0.009 16 2 no 0.179 0 0
1 39 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 40 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 41 LEU QB 7 no 100.0 100.0 2.053 2.053 0.000 19 6 no 0.020 0 0
1 41 LEU QD 3 no 100.0 100.0 10.868 10.869 0.001 32 8 no 0.059 0 0
1 42 VAL QG 13 no 100.0 0.0 0.000 0.052 0.052 16 6 no 0.432 0 0
1 43 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 44 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 45 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 66 no 100.0 99.8 1.513 1.516 0.003 6 1 no 0.125 0 0
1 46 LEU QB 47 no 100.0 99.8 1.807 1.810 0.003 7 0 no 0.149 0 0
1 46 LEU QD 15 no 100.0 98.3 0.984 1.001 0.017 14 1 no 0.362 0 0
1 47 LEU QB 85 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.064 0 0
1 47 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 PHE QB 25 no 100.0 100.0 1.005 1.005 0.000 11 1 no 0.013 0 0
1 49 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ARG QD 59 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
1 50 GLU QB 58 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.094 0 0
1 50 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 51 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 52 LEU QD 1 no 100.0 100.0 26.680 26.684 0.004 36 12 no 0.189 0 0
1 53 GLY QA 20 no 100.0 100.0 2.558 2.558 0.000 13 2 no 0.054 0 0
1 54 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 55 LEU QB 56 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.120 0 0
1 55 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.042 0 0
1 56 ILE QG 24 no 100.0 99.8 1.561 1.564 0.003 11 0 no 0.119 0 0
1 57 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 LEU QD 2 no 100.0 100.0 30.946 30.947 0.001 34 10 no 0.096 0 0
1 58 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLN QG 55 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.178 0 0
1 59 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QB 19 no 100.0 100.0 1.905 1.905 0.000 13 2 no 0.010 0 0
1 60 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QB 96 no 0.0 0.0 0.000 0.006 0.006 4 4 no 0.161 0 0
1 70 PRO QD 31 no 95.0 0.0 0.000 0.006 0.006 10 4 no 0.161 0 0
1 71 PHE QB 5 no 100.0 99.9 2.820 2.824 0.004 21 7 no 0.117 0 0
1 73 ILE QG 10 no 100.0 100.0 0.705 0.705 0.000 16 3 no 0.030 0 0
1 74 PRO QD 54 no 100.0 100.0 0.739 0.739 0.000 6 0 no 0.000 0 0
1 75 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 77 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 80 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 LEU QD 4 no 0.0 0.0 0.000 0.001 0.001 26 18 no 0.063 0 0
1 82 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 84 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 85 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASP QB 35 no 100.0 100.0 1.570 1.570 0.000 9 3 no 0.041 0 0
1 88 PRO QG 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 89 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QB 21 no 100.0 100.0 1.664 1.664 0.000 13 3 no 0.036 0 0
1 90 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.032 0 0
1 91 LYS QB 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 91 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 92 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 93 ARG QD 69 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.058 0 0
1 93 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 94 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 97 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.030 0 0
1 98 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 98 LEU QD 27 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.184 0 0
1 99 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 100 GLN QG 102 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.372 0 0
1 101 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 104 ASP QB 36 no 100.0 99.6 0.480 0.481 0.002 8 0 no 0.174 0 0
1 105 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 107 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ARG QG 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
stop_
save_
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