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 |
|
|
502860 |
2la6   |
17508 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2la6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 0.305
_Stereo_assign_list.Total_e_high_states 276.471
_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 11 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 13 ASN QD 77 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.078 0 0
1 14 ASN QB 49 no 100.0 99.9 0.629 0.630 0.000 18 7 no 0.090 0 0
1 14 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 ILE QG 36 no 100.0 100.0 0.050 0.050 0.000 20 6 no 0.000 0 0
1 17 PHE QB 45 no 100.0 99.6 0.457 0.459 0.002 18 1 no 0.181 0 0
1 18 VAL QG 5 no 100.0 100.0 34.741 34.745 0.004 49 11 no 0.068 0 0
1 19 GLN QB 35 no 100.0 100.0 0.617 0.617 0.000 20 5 no 0.051 0 0
1 19 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 20 GLY QA 73 no 100.0 100.0 0.497 0.497 0.000 11 1 no 0.000 0 0
1 21 LEU QB 43 no 100.0 100.0 0.964 0.964 0.000 19 10 no 0.026 0 0
1 21 LEU QD 2 no 100.0 100.0 14.861 14.862 0.001 67 23 no 0.073 0 0
1 22 GLY QA 18 no 35.0 95.5 0.006 0.006 0.000 25 11 no 0.066 0 0
1 23 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 24 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 6 no 100.0 100.0 21.598 21.601 0.003 47 18 no 0.115 0 0
1 27 ILE QG 32 no 100.0 99.9 0.420 0.420 0.000 20 3 no 0.076 0 0
1 28 GLU QB 65 no 100.0 100.0 0.477 0.477 0.000 13 0 no 0.036 0 0
1 28 GLU QG 66 no 100.0 100.0 0.198 0.198 0.000 12 0 no 0.015 0 0
1 29 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.071 0 0
1 30 VAL QG 7 no 100.0 100.0 17.420 17.420 0.000 42 12 no 0.000 0 0
1 32 ASP QB 58 no 100.0 99.1 0.497 0.501 0.004 15 1 no 0.219 0 0
1 33 TYR QB 25 no 100.0 100.0 0.238 0.238 0.000 21 5 no 0.000 0 0
1 34 PHE QB 14 no 100.0 99.6 3.372 3.385 0.013 27 6 no 0.153 0 0
1 35 LYS QB 22 no 100.0 100.0 1.653 1.653 0.001 22 6 no 0.101 0 0
1 35 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 35 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 LYS QG 59 no 100.0 100.0 0.170 0.170 0.000 15 2 no 0.038 0 0
1 36 GLN QB 68 no 100.0 100.0 1.809 1.809 0.000 12 1 no 0.037 0 0
1 36 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 GLN QG 21 no 100.0 100.0 0.715 0.715 0.000 23 3 no 0.000 0 0
1 37 ILE QG 11 no 100.0 99.6 0.558 0.560 0.002 28 4 no 0.091 0 0
1 38 GLY QA 40 no 100.0 100.0 0.138 0.138 0.000 19 4 no 0.020 0 0
1 39 ILE QG 62 no 100.0 100.0 0.696 0.696 0.000 15 7 no 0.000 0 0
1 40 ILE QG 13 no 100.0 99.7 0.943 0.946 0.003 27 6 no 0.123 0 0
1 41 LYS QB 8 no 100.0 99.9 3.095 3.099 0.004 42 21 no 0.215 0 0
1 41 LYS QD 30 no 100.0 99.9 1.591 1.593 0.002 21 12 no 0.094 0 0
1 41 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 41 LYS QG 37 no 100.0 97.8 1.744 1.782 0.039 20 9 no 0.256 0 0
1 43 ASN QB 19 no 100.0 99.5 0.581 0.584 0.003 24 6 no 0.173 0 0
1 44 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 45 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 GLY QA 122 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
1 48 GLN QB 61 no 100.0 100.0 1.964 1.964 0.000 15 7 no 0.000 0 0
1 48 GLN QE 100 no 100.0 100.0 0.327 0.327 0.000 6 3 no 0.037 0 0
1 48 GLN QG 56 no 100.0 98.5 0.681 0.692 0.010 16 4 no 0.166 0 0
1 49 PRO QB 41 no 100.0 100.0 2.823 2.823 0.000 19 5 no 0.041 0 0
1 49 PRO QD 23 no 100.0 99.6 2.847 2.858 0.010 22 10 no 0.166 0 0
1 49 PRO QG 55 no 100.0 100.0 2.313 2.313 0.000 16 1 no 0.033 0 0
1 50 MET QB 26 no 100.0 94.7 1.439 1.520 0.081 21 6 no 0.330 0 0
1 50 MET QG 12 no 100.0 99.9 1.796 1.798 0.001 28 9 no 0.094 0 0
1 51 ILE QG 15 no 100.0 100.0 2.510 2.510 0.000 26 9 no 0.000 0 0
1 52 ASN QB 57 no 100.0 100.0 1.426 1.426 0.000 15 0 no 0.000 0 0
1 52 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QB 54 no 100.0 100.0 0.379 0.379 0.000 17 8 no 0.057 0 0
1 53 LEU QD 4 no 100.0 100.0 20.965 20.965 0.000 54 16 no 0.051 0 0
1 54 TYR QB 24 no 40.0 98.9 0.024 0.025 0.000 22 15 no 0.057 0 0
1 56 ASP QB 85 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.090 0 0
1 57 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 107 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.128 0 0
1 58 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 60 GLY QA 106 no 100.0 99.9 2.638 2.642 0.003 4 0 no 0.107 0 0
1 61 LYS QB 52 no 100.0 100.0 2.937 2.937 0.000 17 5 no 0.045 0 0
1 61 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 61 LYS QG 74 no 100.0 100.0 1.968 1.968 0.000 10 1 no 0.039 0 0
1 62 LEU QB 48 no 100.0 99.9 0.514 0.515 0.000 18 6 no 0.079 0 0
1 62 LEU QD 9 no 100.0 100.0 17.969 17.973 0.004 34 13 no 0.195 0 0
1 63 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.000 0 0
1 63 LYS QD 42 no 100.0 99.7 0.223 0.224 0.001 19 9 no 0.097 0 0
1 63 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 LYS QG 34 no 100.0 100.0 0.366 0.366 0.000 20 5 no 0.000 0 0
1 64 GLY QA 29 no 85.0 100.0 0.093 0.093 0.000 21 11 no 0.018 0 0
1 65 GLU QB 53 no 95.0 99.8 0.118 0.119 0.000 17 8 no 0.057 0 0
1 65 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 VAL QG 1 no 100.0 100.0 32.584 32.598 0.014 78 19 no 0.202 0 0
1 69 SER QB 71 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.215 0 0
1 70 PHE QB 47 no 100.0 100.0 0.490 0.490 0.000 18 6 no 0.000 0 0
1 71 ASP QB 10 no 100.0 99.9 2.155 2.158 0.002 32 12 no 0.094 0 0
1 72 ASP QB 44 no 100.0 97.5 0.406 0.417 0.011 19 12 no 0.174 0 0
1 73 PRO QB 81 no 100.0 100.0 0.336 0.336 0.000 9 7 no 0.000 0 0
1 73 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.063 0 0
1 73 PRO QG 78 no 100.0 99.9 1.766 1.768 0.002 10 5 no 0.072 0 0
1 74 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QD 38 no 100.0 98.9 0.973 0.984 0.010 20 13 no 0.174 0 0
1 74 PRO QG 103 no 100.0 100.0 1.044 1.044 0.000 5 2 no 0.000 0 0
1 75 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 77 LYS QB 31 no 100.0 100.0 1.579 1.579 0.000 20 3 no 0.029 0 0
1 77 LYS QD 64 no 100.0 98.0 0.231 0.235 0.005 14 3 no 0.128 0 0
1 77 LYS QG 63 no 100.0 99.6 2.493 2.503 0.010 14 0 no 0.219 0 0
1 80 ILE QG 20 no 100.0 100.0 0.315 0.315 0.000 23 3 no 0.018 0 0
1 81 ASP QB 72 no 95.0 94.1 0.032 0.034 0.002 11 0 no 0.200 0 0
1 82 TRP QB 16 no 100.0 98.9 1.455 1.472 0.016 25 4 no 0.195 0 0
1 83 PHE QB 27 no 100.0 100.0 1.759 1.760 0.001 21 7 no 0.071 0 0
1 84 ASP QB 33 no 100.0 98.9 0.946 0.956 0.010 20 4 no 0.182 0 0
1 85 GLY QA 88 no 90.0 100.0 0.232 0.232 0.000 8 3 no 0.026 0 0
1 86 LYS QB 28 no 100.0 100.0 0.590 0.590 0.000 21 8 no 0.037 0 0
1 86 LYS QD 75 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.199 0 0
1 86 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.015 0 0
1 86 LYS QG 51 no 100.0 99.9 0.123 0.123 0.000 17 5 no 0.038 0 0
1 87 GLU QB 69 no 100.0 100.0 1.459 1.459 0.000 12 4 no 0.087 0 0
1 87 GLU QG 46 no 100.0 100.0 1.580 1.581 0.001 18 3 no 0.078 0 0
1 88 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 89 SER QB 60 no 80.0 98.7 0.133 0.134 0.002 15 5 no 0.149 0 0
1 90 GLY QA 102 no 70.0 99.8 0.399 0.399 0.001 6 5 no 0.087 0 0
1 91 ASN QD 79 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.066 0 0
1 92 PRO QB 98 no 55.0 87.7 0.044 0.050 0.006 6 2 no 0.159 0 0
1 92 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ILE QG 17 no 100.0 100.0 2.097 2.097 0.000 25 6 no 0.035 0 0
1 94 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 94 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 VAL QG 3 no 100.0 100.0 43.581 43.585 0.004 66 19 no 0.068 0 0
1 96 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 PHE QB 50 no 100.0 99.6 0.305 0.307 0.001 17 4 no 0.078 0 0
stop_
save_
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