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 |
|
|
479951 |
2l33   |
17169 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l33
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_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 0.065
_Stereo_assign_list.Total_e_high_states 282.477
_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 10 HIS QB 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 11 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QB 35 no 95.0 99.9 1.211 1.212 0.001 20 4 no 0.088 0 0
1 12 LEU QD 15 no 100.0 99.9 2.372 2.374 0.002 33 15 no 0.139 0 0
1 14 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 14 LYS QD 132 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.210 0 0
1 14 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 14 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 HIS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLY QA 119 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.087 0 0
1 17 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 17 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 17 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 18 ASN QB 49 no 100.0 100.0 0.880 0.880 0.000 17 7 no 0.054 0 0
1 18 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.023 0 0
1 19 PRO QB 38 no 100.0 100.0 0.635 0.635 0.000 20 9 no 0.037 0 0
1 19 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 19 PRO QG 36 no 100.0 99.9 2.757 2.759 0.002 20 6 no 0.091 0 0
1 20 VAL QG 3 no 100.0 100.0 21.642 21.643 0.001 48 16 no 0.083 0 0
1 21 MET QB 70 no 100.0 100.0 1.510 1.511 0.001 13 6 no 0.066 0 0
1 21 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.054 0 0
1 22 GLU QB 47 no 100.0 99.9 0.474 0.474 0.001 17 6 no 0.077 0 0
1 22 GLU QG 65 no 0.0 0.0 0.000 0.004 0.004 14 4 no 0.109 0 0
1 23 LEU QB 41 no 100.0 99.9 0.066 0.066 0.000 19 7 no 0.033 0 0
1 23 LEU QD 16 no 100.0 100.0 16.332 16.332 0.000 31 11 no 0.051 0 0
1 24 ASN QB 58 no 100.0 99.7 1.234 1.238 0.003 15 6 no 0.136 0 0
1 24 ASN QD 71 no 100.0 99.8 0.627 0.629 0.001 13 8 no 0.083 0 0
1 25 GLU QB 90 no 100.0 100.0 0.338 0.338 0.000 8 2 no 0.000 0 0
1 25 GLU QG 73 no 100.0 99.9 1.041 1.042 0.001 12 2 no 0.099 0 0
1 26 LYS QB 30 no 100.0 99.8 1.719 1.722 0.003 22 9 no 0.109 0 0
1 26 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 26 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.038 0 0
1 26 LYS QG 29 no 95.0 99.9 0.124 0.124 0.000 22 5 no 0.040 0 0
1 27 ARG QB 43 no 100.0 100.0 1.327 1.327 0.000 18 7 no 0.026 0 0
1 27 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.050 0 0
1 27 ARG QG 64 no 100.0 99.9 0.049 0.049 0.000 14 4 no 0.027 0 0
1 28 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0
1 29 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 30 LEU QB 51 no 100.0 99.9 2.924 2.926 0.002 17 9 no 0.105 0 0
1 30 LEU QD 8 no 100.0 100.0 7.252 7.252 0.000 39 13 no 0.055 0 0
1 31 LYS QB 57 no 100.0 100.0 0.581 0.581 0.000 15 5 no 0.000 0 0
1 31 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 LYS QG 67 no 90.0 99.8 0.356 0.357 0.001 14 6 no 0.060 0 0
1 32 TYR QB 39 no 100.0 100.0 1.562 1.562 0.000 20 12 no 0.035 0 0
1 33 GLU QB 77 no 100.0 100.0 3.314 3.314 0.000 11 3 no 0.009 0 0
1 33 GLU QG 45 no 100.0 99.6 1.415 1.420 0.005 17 4 no 0.097 0 0
1 34 LEU QB 63 no 100.0 100.0 0.347 0.347 0.000 14 4 no 0.000 0 0
1 34 LEU QD 4 no 100.0 100.0 14.345 14.347 0.002 47 11 no 0.096 0 0
1 35 ILE QG 13 no 100.0 99.9 1.542 1.543 0.001 34 17 no 0.062 0 0
1 36 SER QB 61 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.058 0 0
1 37 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 HIS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QB 94 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.122 0 0
1 44 LYS QD 99 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.268 0 0
1 44 LYS QE 85 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.122 0 0
1 44 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PHE QB 44 no 100.0 100.0 1.031 1.031 0.000 17 3 no 0.044 0 0
1 47 VAL QG 12 no 100.0 100.0 30.888 30.888 0.001 34 11 no 0.058 0 0
1 48 MET QB 24 no 100.0 100.0 1.649 1.649 0.001 24 7 no 0.049 0 0
1 48 MET QG 7 no 100.0 100.0 2.125 2.125 0.000 39 12 no 0.023 0 0
1 49 GLU QB 28 no 100.0 100.0 1.914 1.914 0.000 23 11 no 0.042 0 0
1 49 GLU QG 14 no 100.0 100.0 0.000 0.000 0.000 33 14 no 0.026 0 0
1 50 VAL QG 1 no 100.0 100.0 32.930 32.930 0.000 61 15 no 0.016 0 0
1 51 GLU QB 56 no 100.0 0.0 0.000 0.001 0.001 16 10 no 0.057 0 0
1 51 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.065 0 0
1 52 VAL QG 9 no 100.0 100.0 28.669 28.669 0.000 39 19 no 0.036 0 0
1 53 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.038 0 0
1 54 GLY QA 95 no 75.0 100.0 0.115 0.115 0.000 8 5 no 0.025 0 0
1 55 GLN QB 34 no 100.0 100.0 0.318 0.318 0.000 21 11 no 0.000 0 0
1 55 GLN QE 31 no 100.0 99.9 0.878 0.878 0.001 22 14 no 0.063 0 0
1 55 GLN QG 53 no 100.0 100.0 0.881 0.881 0.000 16 5 no 0.000 0 0
1 56 LYS QB 23 no 100.0 100.0 1.729 1.729 0.000 25 14 no 0.000 0 0
1 56 LYS QD 42 no 100.0 100.0 0.367 0.367 0.000 18 3 no 0.024 0 0
1 56 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.051 0 0
1 56 LYS QG 32 no 100.0 99.9 0.839 0.840 0.001 21 6 no 0.087 0 0
1 57 PHE QB 21 no 100.0 100.0 1.817 1.817 0.000 25 3 no 0.006 0 0
1 58 GLN QB 75 no 100.0 100.0 0.344 0.344 0.000 12 5 no 0.000 0 0
1 58 GLN QE 20 no 100.0 100.0 1.549 1.549 0.000 27 18 no 0.045 0 0
1 58 GLN QG 11 no 100.0 99.6 0.081 0.081 0.000 35 18 no 0.039 0 0
1 59 GLY QA 25 no 100.0 100.0 0.987 0.987 0.000 23 6 no 0.000 0 0
1 61 GLY QA 40 no 70.0 99.3 0.011 0.011 0.000 19 3 no 0.032 0 0
1 63 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 63 ASN QD 69 no 100.0 99.9 0.161 0.162 0.000 13 5 no 0.061 0 0
1 64 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.041 0 0
1 64 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 64 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.044 0 0
1 65 LYS QB 48 no 100.0 100.0 0.352 0.352 0.000 17 7 no 0.000 0 0
1 65 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 65 LYS QE 80 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.172 0 0
1 65 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 VAL QG 10 no 100.0 100.0 17.602 17.602 0.001 36 11 no 0.061 0 0
1 68 LYS QB 22 no 100.0 100.0 0.711 0.711 0.000 25 12 no 0.038 0 0
1 68 LYS QD 50 no 100.0 100.0 0.575 0.575 0.000 17 8 no 0.000 0 0
1 68 LYS QE 19 no 100.0 100.0 0.534 0.534 0.000 27 16 no 0.029 0 0
1 68 LYS QG 17 no 100.0 100.0 1.659 1.659 0.000 31 13 no 0.035 0 0
1 70 TYR QB 18 no 100.0 100.0 0.358 0.358 0.000 28 8 no 0.000 0 0
1 73 LEU QB 27 no 100.0 100.0 4.210 4.211 0.002 23 10 no 0.091 0 0
1 73 LEU QD 6 no 100.0 100.0 17.986 17.988 0.002 40 17 no 0.096 0 0
1 76 LEU QB 33 no 100.0 99.6 0.380 0.382 0.002 21 7 no 0.061 0 0
1 76 LEU QD 2 no 100.0 100.0 19.118 19.119 0.001 49 24 no 0.076 0 0
1 77 GLU QB 96 no 100.0 100.0 0.776 0.776 0.000 7 1 no 0.032 0 0
1 77 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0
1 78 LYS QB 26 no 100.0 100.0 1.710 1.711 0.000 23 8 no 0.039 0 0
1 78 LYS QD 46 no 100.0 100.0 0.622 0.622 0.000 17 6 no 0.037 0 0
1 78 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 LYS QG 52 no 100.0 99.8 0.197 0.197 0.000 16 2 no 0.037 0 0
1 79 LEU QB 37 no 100.0 100.0 0.089 0.089 0.000 20 7 no 0.000 0 0
1 79 LEU QD 5 no 100.0 100.0 16.080 16.081 0.001 46 21 no 0.038 0 0
1 80 PHE QB 59 no 100.0 100.0 0.477 0.477 0.000 15 7 no 0.026 0 0
1 81 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PRO QD 60 no 95.0 100.0 0.276 0.276 0.000 14 1 no 0.032 0 0
1 81 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 82 ASP QB 106 no 100.0 100.0 0.132 0.132 0.000 5 0 no 0.005 0 0
1 84 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 84 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 LEU QD 68 no 95.0 99.8 1.312 1.315 0.002 13 4 no 0.101 0 0
1 87 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASN QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 91 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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