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 |
|
|
642036 |
6qjy   |
27683 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qjy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_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 0.222
_Stereo_assign_list.Total_e_high_states 86.248
_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 9 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.056 0 0
1 9 PRO QD 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 9 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 10 TRP QB 23 no 100.0 0.0 0.000 0.005 0.005 12 6 no 0.090 0 0
1 12 ASN QB 16 no 100.0 99.9 5.053 5.058 0.004 14 6 no 0.078 0 0
1 13 PRO QB 13 no 100.0 100.0 2.534 2.534 0.000 14 3 no 0.047 0 0
1 13 PRO QD 30 no 100.0 99.8 1.635 1.638 0.003 10 1 no 0.085 0 0
1 13 PRO QG 15 no 100.0 99.8 1.598 1.602 0.004 14 4 no 0.078 0 0
1 14 GLY QA 86 no 100.0 99.9 0.998 0.999 0.001 4 2 no 0.077 0 0
1 15 LEU QB 9 no 100.0 100.0 1.940 1.941 0.001 17 6 no 0.058 0 0
1 15 LEU QD 22 no 100.0 0.0 0.000 0.006 0.006 12 2 no 0.112 0 0
1 17 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 18 ASN QB 17 no 100.0 99.3 0.710 0.714 0.005 13 0 no 0.080 0 0
1 19 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.049 0 0
1 21 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 22 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 23 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 24 LEU QB 33 no 100.0 100.0 0.454 0.454 0.000 10 4 no 0.000 0 0
1 24 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.101 0 0
1 25 GLN QB 61 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.087 0 0
1 25 GLN QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 88 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.087 0 0
1 27 LEU QB 10 no 100.0 99.7 1.697 1.702 0.005 15 3 no 0.083 0 0
1 27 LEU QD 8 no 0.0 0.0 0.000 0.006 0.006 18 6 no 0.087 0 0
1 28 SER QB 87 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.078 0 0
1 29 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 MET QB 38 no 100.0 99.9 2.054 2.056 0.001 9 4 no 0.080 0 0
1 30 MET QG 4 no 100.0 99.6 1.300 1.305 0.005 22 3 no 0.085 0 0
1 31 PRO QB 113 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.070 0 0
1 31 PRO QD 49 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.067 0 0
1 31 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 33 PHE QB 48 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.067 0 0
1 36 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.040 0 0
1 38 LEU QD 5 no 95.0 0.0 0.000 0.008 0.008 22 12 no 0.085 0 0
1 39 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 40 ASP QB 24 no 100.0 99.7 0.944 0.948 0.003 11 0 no 0.080 0 0
1 41 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QD 41 no 5.0 0.0 0.000 0.008 0.008 8 0 no 0.116 0 0
1 44 ILE QG 21 no 100.0 99.9 3.784 3.787 0.003 12 0 no 0.069 0 0
1 46 GLN QB 109 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.073 0 0
1 46 GLN QG 79 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.077 0 0
1 48 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 LEU QD 7 no 100.0 0.0 0.000 0.005 0.005 18 6 no 0.102 0 0
1 49 VAL QG 3 no 100.0 100.0 9.485 9.488 0.003 25 4 no 0.079 0 0
1 52 ILE QG 26 no 100.0 100.0 1.467 1.468 0.001 11 2 no 0.056 0 0
1 53 GLN QB 78 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 53 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 12 no 100.0 99.8 1.201 1.203 0.002 14 2 no 0.067 0 0
1 55 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 58 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 60 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QG 105 no 100.0 99.8 2.780 2.785 0.005 2 0 no 0.076 0 0
1 64 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 31 no 100.0 99.7 1.507 1.511 0.004 10 3 no 0.087 0 0
1 66 LEU QD 2 no 100.0 99.9 2.326 2.327 0.001 29 7 no 0.087 0 0
1 67 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 67 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 70 ASN QB 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 71 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 73 PHE QB 25 no 100.0 99.9 3.747 3.750 0.003 11 2 no 0.083 0 0
1 75 SER QB 28 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.066 0 0
1 76 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QB 11 no 100.0 99.9 2.229 2.232 0.003 15 4 no 0.073 0 0
1 77 LEU QD 43 no 0.0 0.0 0.000 0.010 0.010 8 2 no 0.122 0 0
1 79 GLU QB 56 no 100.0 99.7 0.391 0.392 0.001 6 0 no 0.087 0 0
1 79 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLY QA 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 90 LEU QD 40 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.110 0 0
1 93 LYS QB 39 no 100.0 99.8 2.897 2.902 0.005 8 0 no 0.096 0 0
1 93 LYS QD 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 93 LYS QE 94 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 97 ILE QG 37 no 100.0 99.8 2.691 2.696 0.005 9 2 no 0.074 0 0
1 99 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 101 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 LEU QD 6 no 100.0 99.4 2.543 2.559 0.016 21 5 no 0.123 0 0
1 103 ASN QB 20 no 100.0 99.8 1.962 1.965 0.003 12 0 no 0.089 0 0
1 105 PHE QB 60 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.104 0 0
1 106 LEU QB 27 no 100.0 99.8 0.921 0.923 0.002 11 4 no 0.063 0 0
1 106 LEU QD 14 no 0.0 0.0 0.000 0.009 0.009 14 4 no 0.097 0 0
1 107 GLN QB 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 107 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 110 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 111 VAL QG 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 112 VAL QG 44 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.104 0 0
1 114 GLN QB 70 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
1 114 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 PRO QB 116 no 100.0 99.9 1.235 1.236 0.001 2 1 no 0.067 0 0
1 115 PRO QD 19 no 100.0 99.8 2.001 2.005 0.003 12 0 no 0.065 0 0
1 116 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ILE QG 29 no 100.0 100.0 1.126 1.126 0.000 10 1 no 0.000 0 0
1 118 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 119 GLU QB 50 no 100.0 99.9 7.515 7.520 0.004 7 1 no 0.087 0 0
1 119 GLU QG 18 no 100.0 99.5 1.205 1.211 0.007 12 0 no 0.083 0 0
1 120 ILE QG 53 no 100.0 100.0 1.347 1.347 0.000 6 0 no 0.059 0 0
1 122 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 122 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 123 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 LEU QD 52 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.148 0 0
1 124 VAL QG 1 no 100.0 99.9 10.748 10.754 0.006 30 2 no 0.098 0 0
1 126 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 129 GLN QB 64 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.075 0 0
1 129 GLN QG 63 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 132 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 133 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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