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 |
|
|
607457 |
5l85   |
34007 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5l85
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.562
_Stereo_assign_list.Total_e_high_states 126.173
_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 5 ASP QB 101 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.280 0 0
1 6 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 7 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 8 SER QB 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 9 LEU QB 34 no 100.0 99.7 1.369 1.373 0.004 10 2 no 0.151 0 0
1 9 LEU QD 51 no 100.0 0.0 0.000 0.022 0.022 8 2 no 0.335 0 0
1 10 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 10 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 11 ASN QB 21 no 100.0 100.0 1.898 1.899 0.000 16 3 no 0.050 0 0
1 11 ASN QD 7 no 100.0 99.4 1.493 1.502 0.009 24 6 no 0.147 0 0
1 12 LEU QB 18 no 100.0 99.5 0.852 0.857 0.004 17 4 no 0.133 0 0
1 12 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 6 no 0.020 0 0
1 14 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 14 ASN QD 17 no 85.0 83.7 2.284 2.730 0.446 17 2 yes 1.471 4 6
1 15 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 15 LEU QD 46 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.144 0 0
1 17 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 45 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.122 0 0
1 21 LEU QB 56 no 100.0 100.0 0.777 0.777 0.000 7 2 no 0.000 0 0
1 21 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 22 ARG QD 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 22 ARG QG 25 no 100.0 99.7 3.525 3.534 0.010 13 0 no 0.142 0 0
1 24 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 LEU QD 10 no 80.0 94.6 8.536 9.028 0.492 22 4 yes 1.028 2 12
1 25 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.058 0 0
1 26 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 LEU QD 36 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.148 0 0
1 27 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 30 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 30 LEU QD 14 no 100.0 0.0 0.000 0.003 0.003 18 4 no 0.068 0 0
1 31 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QE 16 no 100.0 99.8 1.227 1.229 0.002 17 2 no 0.092 0 0
1 33 LEU QB 24 no 100.0 100.0 2.171 2.171 0.000 14 5 no 0.038 0 0
1 33 LEU QD 8 no 100.0 0.0 0.000 0.012 0.012 24 8 no 0.272 0 0
1 34 MET QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 MET QG 38 no 85.0 80.7 2.747 3.402 0.655 9 0 yes 1.474 6 9
1 35 VAL QG 27 no 100.0 0.0 0.000 0.034 0.034 12 2 no 0.293 0 0
1 36 ASN QB 26 no 100.0 99.4 2.437 2.452 0.015 13 3 no 0.168 0 0
1 36 ASN QD 3 no 100.0 99.8 3.212 3.219 0.007 27 8 no 0.132 0 0
1 37 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.047 0 0
1 37 LEU QD 2 no 90.0 93.0 14.279 15.348 1.069 34 10 yes 2.419 4 13
1 38 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 39 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 39 GLN QE 19 no 100.0 99.5 1.041 1.046 0.005 17 8 no 0.202 0 0
1 39 GLN QG 53 no 100.0 0.0 0.000 0.023 0.023 8 4 no 0.202 0 0
1 40 GLY QA 37 no 100.0 100.0 1.262 1.262 0.000 9 0 no 0.048 0 0
1 41 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.076 0 0
1 43 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 43 LYS QE 94 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.141 0 0
1 45 LYS QB 115 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 46 LEU QB 13 no 100.0 99.5 2.495 2.509 0.014 18 2 no 0.086 0 0
1 46 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.045 0 0
1 47 MET QG 49 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.044 0 0
1 48 ARG QB 44 no 100.0 99.9 0.853 0.854 0.001 8 0 no 0.068 0 0
1 48 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 51 MET QB 103 no 100.0 100.0 1.391 1.391 0.000 3 0 no 0.017 0 0
1 51 MET QG 31 no 100.0 99.9 0.686 0.687 0.001 11 0 no 0.083 0 0
1 52 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QE 30 no 100.0 99.4 0.866 0.871 0.005 12 4 no 0.094 0 0
1 52 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 GLU QG 23 no 100.0 85.1 2.510 2.950 0.439 16 7 no 0.272 0 0
1 54 PRO QB 126 no 100.0 100.0 0.270 0.270 0.000 1 0 no 0.000 0 0
1 54 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PRO QG 92 no 100.0 100.0 1.293 1.293 0.000 4 0 no 0.025 0 0
1 55 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 57 VAL QG 11 no 40.0 47.9 5.209 10.882 5.673 19 1 yes 1.824 40 81
1 58 GLU QG 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 59 PHE QB 12 no 100.0 99.9 4.119 4.122 0.003 19 4 no 0.113 0 0
1 61 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 62 CYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 LEU QB 32 no 100.0 100.0 1.403 1.403 0.000 11 3 no 0.015 0 0
1 64 LEU QD 4 no 100.0 99.8 2.790 2.797 0.007 26 5 no 0.113 0 0
1 66 ILE QG 62 no 100.0 100.0 0.953 0.953 0.000 6 0 no 0.000 0 0
1 67 VAL QG 1 no 100.0 100.0 14.528 14.535 0.007 35 7 no 0.147 0 0
1 68 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 PRO QD 43 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 71 GLN QB 87 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.157 0 0
1 71 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QB 86 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.191 0 0
1 72 ASN QD 85 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.239 0 0
1 73 GLU QB 84 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.203 0 0
1 74 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 ASP QB 61 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.157 0 0
2 2 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 3 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
2 5 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
2 6 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
2 6 ARG QG 81 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.149 0 0
2 7 ASN QB 80 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.099 0 0
2 7 ASN QD 48 no 100.0 0.0 0.000 0.389 0.389 8 2 no 0.134 0 0
2 8 VAL QG 42 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.166 0 0
2 9 ILE QG 41 no 100.0 100.0 1.973 1.973 0.000 8 0 no 0.000 0 0
2 10 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
2 10 LEU QD 6 no 85.0 94.6 14.580 15.412 0.832 26 8 yes 1.607 6 10
2 11 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 GLN QE 9 no 100.0 98.0 0.881 0.899 0.018 23 0 no 0.229 0 0
2 11 GLN QG 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
2 12 CYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 14 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
2 14 ARG QD 107 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.184 0 0
2 14 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
2 15 TYR QB 39 no 100.0 99.8 1.143 1.145 0.003 9 2 no 0.100 0 0
2 16 ILE QG 40 no 95.0 97.3 3.067 3.151 0.084 8 0 no 0.823 0 3
2 17 ILE QG 15 no 90.0 96.1 4.058 4.222 0.164 17 0 no 0.897 0 5
2 18 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
2 19 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
2 20 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 21 PHE QB 47 no 100.0 100.0 0.514 0.514 0.000 8 2 no 0.052 0 0
2 22 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.052 0 0
2 24 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.053 0 0
2 24 LEU QD 29 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.134 0 0
2 25 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
2 27 ASN QB 57 no 100.0 99.1 0.918 0.927 0.009 6 0 no 0.162 0 0
2 27 ASN QD 74 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.295 0 0
2 30 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
2 32 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
2 33 ASP QB 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
stop_
save_
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