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 |
|
|
610986 |
2nb1   |
25958 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nb1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_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 0.087
_Stereo_assign_list.Total_e_high_states 19.433
_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 4 GLU QG 26 no 15.0 97.6 0.051 0.052 0.001 6 3 no 0.092 0 0
1 5 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LEU QD 20 no 35.0 97.7 0.101 0.104 0.002 6 0 no 0.096 0 0
1 6 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 LEU QD 2 no 15.0 93.3 0.083 0.089 0.006 12 5 no 0.121 0 0
1 7 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QD 10 no 70.0 99.3 0.602 0.606 0.004 9 1 no 0.107 0 0
1 9 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QG 146 no 100.0 100.0 0.771 0.771 0.000 1 0 no 0.000 0 0
1 11 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 TYR QB 4 no 100.0 99.8 1.504 1.507 0.003 11 1 no 0.107 0 0
1 17 GLU QG 16 no 55.0 98.8 0.126 0.128 0.001 7 1 no 0.081 0 0
1 18 MET QB 38 no 10.0 0.2 0.000 0.001 0.001 5 0 no 0.084 0 0
1 19 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QG 95 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 22 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 LYS QD 150 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.061 0 0
1 24 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 SER QB 145 no 5.0 98.0 0.010 0.011 0.000 1 0 no 0.064 0 0
1 27 GLU QG 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 LEU QB 143 no 35.0 100.0 0.097 0.097 0.000 1 0 no 0.000 0 0
1 28 LEU QD 8 no 5.0 99.9 0.119 0.119 0.000 9 0 no 0.039 0 0
1 29 MET QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TYR QB 149 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 GLN QB 142 no 5.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 35 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 TYR QB 25 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.009 0 0
1 53 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 TYR QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 LEU QD 35 no 30.0 99.4 0.069 0.069 0.000 5 0 no 0.071 0 0
2 10 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 10 GLN QE 134 no 40.0 99.8 0.521 0.522 0.001 1 0 no 0.098 0 0
2 11 VAL QG 34 no 25.0 96.4 0.023 0.024 0.001 5 0 no 0.102 0 0
2 12 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 15 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 15 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 ASN QB 63 no 10.0 99.1 0.025 0.026 0.000 3 0 no 0.068 0 0
2 17 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 18 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 18 GLU QG 42 no 35.0 98.6 0.047 0.048 0.001 4 0 no 0.067 0 0
2 19 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 22 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 22 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 23 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 23 LEU QD 61 no 100.0 100.0 1.150 1.150 0.000 3 0 no 0.000 0 0
2 24 LYS QG 33 no 30.0 21.0 0.001 0.004 0.003 5 0 no 0.078 0 0
2 25 GLU QG 87 no 30.0 99.8 0.153 0.154 0.000 2 0 no 0.082 0 0
2 26 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 29 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 29 LEU QD 6 no 5.0 99.9 0.005 0.005 0.000 10 3 no 0.009 0 0
2 30 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 34 PRO QB 22 no 100.0 99.5 2.567 2.579 0.012 6 1 no 0.120 0 0
2 34 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 PRO QG 12 no 100.0 99.8 0.920 0.922 0.002 7 0 no 0.074 0 0
2 35 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 36 PRO QD 48 no 15.0 100.0 0.018 0.018 0.000 4 3 no 0.000 0 0
2 37 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 37 LEU QD 15 no 40.0 99.2 0.370 0.373 0.003 7 1 no 0.112 0 0
2 41 TYR QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 43 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 43 GLN QG 84 no 20.0 99.6 0.350 0.351 0.001 2 0 no 0.081 0 0
2 47 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 48 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 4 GLU QG 24 no 15.0 95.5 0.036 0.038 0.002 6 3 no 0.100 0 0
3 5 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 5 LEU QD 18 no 45.0 97.4 0.120 0.124 0.003 6 0 no 0.101 0 0
3 6 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
3 6 LEU QD 1 no 20.0 96.6 0.130 0.134 0.005 12 5 no 0.113 0 0
3 7 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 8 LEU QD 9 no 60.0 99.6 0.639 0.642 0.002 9 1 no 0.106 0 0
3 9 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 9 PRO QG 123 no 100.0 100.0 0.812 0.812 0.000 1 0 no 0.000 0 0
3 11 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 12 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 16 TYR QB 3 no 100.0 99.9 1.436 1.438 0.002 11 1 no 0.102 0 0
3 17 GLU QG 14 no 25.0 98.3 0.054 0.055 0.001 7 1 no 0.098 0 0
3 18 MET QB 32 no 25.0 96.2 0.044 0.046 0.002 5 0 no 0.095 0 0
3 19 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 21 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 22 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
3 23 LYS QD 148 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.083 0 0
3 24 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 25 SER QB 122 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 27 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 28 LEU QB 120 no 35.0 100.0 0.023 0.023 0.000 1 0 no 0.000 0 0
3 28 LEU QD 7 no 5.0 99.2 0.104 0.105 0.001 9 0 no 0.107 0 0
3 29 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 31 TYR QB 147 no 20.0 100.0 0.029 0.029 0.000 1 1 no 0.000 0 0
3 34 GLN QB 119 no 20.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
3 35 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 37 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 38 GLU QG 30 no 5.0 26.4 0.000 0.000 0.000 5 0 no 0.060 0 0
3 40 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
3 53 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 54 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 54 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 3 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 4 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 8 TYR QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 9 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 9 LEU QD 29 no 35.0 99.4 0.138 0.139 0.001 5 0 no 0.097 0 0
4 10 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
4 10 GLN QE 111 no 45.0 99.6 0.452 0.454 0.002 1 0 no 0.095 0 0
4 11 VAL QG 28 no 25.0 92.2 0.017 0.018 0.001 5 0 no 0.099 0 0
4 12 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 13 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 14 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 15 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 15 LYS QG 73 no 5.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
4 16 ASN QB 54 no 5.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
4 17 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
4 18 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 18 GLU QG 39 no 35.0 98.3 0.045 0.046 0.001 4 0 no 0.077 0 0
4 19 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 21 MET QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 22 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 22 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 23 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
4 23 LEU QD 52 no 100.0 100.0 1.113 1.113 0.000 3 0 no 0.000 0 0
4 24 LYS QG 27 no 35.0 12.5 0.000 0.004 0.003 5 0 no 0.079 0 0
4 25 GLU QG 71 no 55.0 99.7 0.176 0.176 0.001 2 0 no 0.078 0 0
4 26 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 29 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
4 29 LEU QD 5 no 10.0 98.5 0.011 0.011 0.000 10 3 no 0.059 0 0
4 30 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 30 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
4 34 PRO QB 21 no 100.0 99.5 2.340 2.351 0.011 6 1 no 0.116 0 0
4 34 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 34 PRO QG 11 no 100.0 99.8 1.012 1.014 0.002 7 0 no 0.085 0 0
4 35 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
4 36 PRO QD 47 no 15.0 100.0 0.021 0.021 0.000 4 3 no 0.000 0 0
4 37 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 37 LEU QD 13 no 35.0 99.4 0.434 0.437 0.003 7 1 no 0.105 0 0
4 41 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 43 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 43 GLN QG 68 no 40.0 99.8 0.458 0.459 0.001 2 0 no 0.066 0 0
4 47 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
4 48 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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