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 |
|
|
577220 |
2mbb   |
19394 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_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 0.057
_Stereo_assign_list.Total_e_high_states 126.720
_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 62 PRO QB 125 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.026 0 0
1 63 LEU QB 84 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.064 0 0
1 63 LEU QD 83 no 60.0 91.7 0.030 0.033 0.003 8 4 no 0.204 0 0
1 66 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 LEU QD 23 no 100.0 99.9 0.067 0.067 0.000 24 8 no 0.026 0 0
1 67 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QD 68 no 100.0 100.0 0.481 0.481 0.000 11 4 no 0.000 0 0
1 69 GLY QA 71 no 100.0 100.0 0.913 0.913 0.000 10 0 no 0.067 0 0
1 70 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.007 0 0
1 71 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 72 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 73 GLU QG 65 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.039 0 0
1 74 VAL QG 3 no 100.0 99.9 6.924 6.930 0.006 43 17 no 0.130 0 0
1 75 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLN QB 64 no 100.0 100.0 0.547 0.547 0.000 12 3 no 0.000 0 0
1 77 GLN QE 6 no 100.0 100.0 1.688 1.689 0.000 37 11 no 0.031 0 0
1 77 GLN QG 70 no 100.0 100.0 2.342 2.343 0.000 10 0 no 0.026 0 0
1 78 LEU QD 40 no 100.0 0.0 0.000 0.001 0.001 18 2 no 0.089 0 0
1 79 PRO QB 25 no 100.0 100.0 1.661 1.661 0.000 23 4 no 0.045 0 0
1 79 PRO QD 49 no 100.0 100.0 1.481 1.481 0.000 16 5 no 0.000 0 0
1 79 PRO QG 106 no 100.0 100.0 1.384 1.384 0.000 4 0 no 0.000 0 0
1 80 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.001 0 0
1 81 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ILE QG 42 no 100.0 100.0 1.001 1.001 0.000 18 5 no 0.034 0 0
1 83 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 84 GLU QB 120 no 100.0 100.0 1.209 1.209 0.000 2 0 no 0.006 0 0
1 84 GLU QG 56 no 100.0 100.0 2.128 2.128 0.000 14 0 no 0.065 0 0
1 85 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QG 21 no 100.0 99.9 0.598 0.598 0.000 24 6 no 0.070 0 0
1 87 LEU QB 62 no 100.0 100.0 1.915 1.915 0.000 12 2 no 0.000 0 0
1 87 LEU QD 39 no 85.0 90.0 0.004 0.004 0.000 18 2 no 0.055 0 0
1 90 LYS QB 27 no 100.0 100.0 1.883 1.883 0.000 22 6 no 0.019 0 0
1 92 ARG QB 82 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.123 0 0
1 95 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 99 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
2 3 MET QG 10 no 100.0 100.0 4.328 4.328 0.000 31 4 no 0.030 0 0
2 4 GLN QB 14 no 100.0 100.0 3.916 3.916 0.000 28 6 no 0.012 0 0
2 4 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.011 0 0
2 4 GLN QG 24 no 100.0 100.0 6.428 6.428 0.000 23 0 no 0.048 0 0
2 5 ILE QG 47 no 100.0 100.0 3.012 3.012 0.000 16 2 no 0.025 0 0
2 6 PHE QB 36 no 100.0 100.0 2.449 2.449 0.000 19 0 no 0.035 0 0
2 7 VAL QG 8 no 90.0 99.9 0.467 0.467 0.001 32 0 no 0.037 0 0
2 8 LYS QB 16 no 100.0 99.9 1.987 1.988 0.001 25 2 no 0.053 0 0
2 8 LYS QG 20 no 100.0 100.0 0.863 0.863 0.000 24 6 no 0.006 0 0
2 10 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 LEU QD 26 no 100.0 99.5 0.117 0.118 0.001 22 0 no 0.051 0 0
2 12 GLY QA 22 no 100.0 99.5 1.162 1.168 0.006 24 7 no 0.130 0 0
2 13 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 13 LYS QG 46 no 100.0 100.0 1.084 1.084 0.000 16 1 no 0.038 0 0
2 15 ILE QG 7 no 100.0 100.0 9.201 9.201 0.000 35 2 no 0.019 0 0
2 17 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 17 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.032 0 0
2 18 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.018 0 0
2 19 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 24 2 no 0.033 0 0
2 20 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 20 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 21 PRO QB 66 no 100.0 100.0 0.680 0.680 0.000 11 0 no 0.000 0 0
2 21 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 23 ASP QB 28 no 100.0 100.0 1.147 1.147 0.000 22 7 no 0.000 0 0
2 25 ILE QG 48 no 100.0 100.0 2.320 2.320 0.000 16 3 no 0.013 0 0
2 27 ASN QB 11 no 100.0 100.0 7.983 7.984 0.001 31 5 no 0.082 0 0
2 27 ASN QD 1 no 100.0 99.9 4.220 4.222 0.002 48 6 no 0.211 0 0
2 28 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.043 0 0
2 31 LYS QB 61 no 100.0 100.0 0.612 0.612 0.000 13 2 no 0.021 0 0
2 31 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
2 31 LYS QE 74 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.071 0 0
2 31 LYS QG 41 no 95.0 99.9 1.525 1.527 0.002 18 4 no 0.079 0 0
2 33 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
2 33 GLN QE 4 no 100.0 100.0 5.568 5.569 0.000 38 11 no 0.038 0 0
2 33 GLN QG 54 no 100.0 100.0 2.156 2.156 0.000 15 0 no 0.027 0 0
2 34 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 35 LYS QB 31 no 100.0 100.0 2.481 2.481 0.000 21 1 no 0.014 0 0
2 36 GLU QB 53 no 100.0 100.0 1.525 1.525 0.000 15 0 no 0.005 0 0
2 36 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 37 GLY QA 93 no 100.0 100.0 0.663 0.663 0.000 6 2 no 0.035 0 0
2 38 ILE QG 37 no 100.0 100.0 3.189 3.190 0.000 19 4 no 0.036 0 0
2 39 PRO QB 38 no 100.0 100.0 2.307 2.307 0.000 19 9 no 0.036 0 0
2 39 PRO QD 15 no 100.0 100.0 5.223 5.223 0.000 27 11 no 0.010 0 0
2 40 PRO QB 85 no 100.0 100.0 0.635 0.635 0.000 7 0 no 0.023 0 0
2 40 PRO QG 73 no 100.0 100.0 2.719 2.720 0.000 10 4 no 0.042 0 0
2 41 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 42 GLN QB 30 no 100.0 100.0 3.791 3.791 0.000 22 9 no 0.054 0 0
2 42 GLN QE 5 no 100.0 100.0 2.484 2.484 0.000 38 16 no 0.054 0 0
2 43 GLN QE 35 no 75.0 92.8 0.169 0.182 0.013 19 0 no 0.194 0 0
2 43 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 45 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 45 LEU QD 55 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.088 0 0
2 46 ILE QG 67 no 100.0 100.0 0.324 0.324 0.000 11 2 no 0.008 0 0
2 47 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 49 GLY QA 69 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.067 0 0
2 51 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
2 52 LEU QD 2 no 100.0 0.0 0.000 0.002 0.002 48 10 no 0.135 0 0
2 53 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 ARG QB 60 no 100.0 100.0 4.578 4.578 0.000 13 1 no 0.007 0 0
2 56 ARG QG 57 no 100.0 100.0 2.273 2.274 0.001 14 3 no 0.049 0 0
2 58 LEU QB 77 no 100.0 100.0 0.691 0.691 0.000 8 0 no 0.052 0 0
2 58 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 30 2 no 0.081 0 0
2 60 ASP QB 44 no 100.0 100.0 1.451 1.451 0.000 17 3 no 0.011 0 0
2 61 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 62 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
2 62 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 ILE QG 52 no 100.0 100.0 1.532 1.532 0.000 15 0 no 0.021 0 0
2 64 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 64 GLN QE 32 no 100.0 100.0 0.897 0.897 0.000 21 6 no 0.039 0 0
2 65 LYS QB 51 no 100.0 100.0 1.878 1.878 0.000 15 0 no 0.047 0 0
2 66 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
2 67 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.026 0 0
2 69 LEU QD 58 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.052 0 0
2 70 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 71 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 LEU QD 12 no 90.0 94.2 0.018 0.019 0.001 30 2 no 0.051 0 0
2 72 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.040 0 0
2 73 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 73 LEU QD 9 no 100.0 99.7 0.353 0.355 0.001 32 14 no 0.080 0 0
2 74 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 75 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 75 LEU QD 33 no 100.0 98.9 0.002 0.002 0.000 21 8 no 0.128 0 0
stop_
save_
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