NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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393509 |
1qnd   |
4438 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1qnd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_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 0.206
_Stereo_assign_list.Total_e_high_states 25.751
_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 SER QB 85 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.089 0 0
1 10 ASN QB 34 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.059 0 0
1 10 ASN QD 20 no 100.0 98.8 0.626 0.634 0.008 8 2 no 0.096 0 0
1 11 LEU QB 29 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.089 0 0
1 11 LEU QD 30 no 70.0 100.0 1.025 1.025 0.000 6 1 no 0.000 0 0
1 12 VAL QG 4 no 85.0 100.0 0.055 0.055 0.000 18 3 no 0.000 0 0
1 13 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QB 55 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.104 0 0
1 15 GLU QG 84 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.093 0 0
1 16 ILE QG 16 no 100.0 99.1 0.175 0.177 0.002 8 1 no 0.079 0 0
1 17 GLU QB 24 no 100.0 99.8 0.881 0.883 0.002 7 2 no 0.068 0 0
1 19 LYS QB 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
1 20 LEU QB 28 no 100.0 96.9 0.161 0.166 0.005 6 0 no 0.085 0 0
1 20 LEU QD 6 no 100.0 100.0 0.166 0.166 0.000 16 6 no 0.000 0 0
1 21 GLU QB 27 no 100.0 99.8 0.174 0.174 0.000 6 0 no 0.064 0 0
1 21 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 52 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.091 0 0
1 23 GLU QB 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 24 GLY QA 23 no 100.0 29.6 0.000 0.001 0.001 7 2 no 0.073 0 0
1 25 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QB 51 no 100.0 99.0 0.351 0.354 0.003 4 0 no 0.079 0 0
1 26 GLN QE 89 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.095 0 0
1 27 PHE QB 57 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.082 0 0
1 28 VAL QG 2 no 100.0 100.0 0.767 0.767 0.000 20 1 no 0.000 0 0
1 29 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 30 LYS QG 50 no 100.0 98.7 0.335 0.339 0.004 4 0 no 0.087 0 0
1 32 GLY QA 80 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.079 0 0
1 35 PHE QB 49 no 100.0 95.8 0.116 0.122 0.005 4 0 no 0.084 0 0
1 37 PHE QB 38 no 100.0 100.0 0.044 0.044 0.000 5 0 no 0.000 0 0
1 38 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 10 no 90.0 100.0 1.916 1.916 0.000 9 1 no 0.000 0 0
1 40 LYS QB 48 no 100.0 96.2 0.239 0.249 0.010 4 0 no 0.090 0 0
1 41 ASP QB 14 no 70.0 52.1 0.008 0.015 0.007 8 0 no 0.088 0 0
1 45 GLY QA 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 46 LYS QB 37 no 100.0 99.6 2.752 2.763 0.012 5 0 no 0.097 0 0
1 46 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 50 TRP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 3 no 100.0 100.0 2.617 2.617 0.000 19 0 no 0.000 0 0
1 52 VAL QG 7 no 100.0 100.0 0.071 0.071 0.000 16 7 no 0.000 0 0
1 53 ASP QB 46 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.101 0 0
1 54 VAL QG 1 no 100.0 100.0 2.811 2.811 0.000 22 8 no 0.000 0 0
1 55 LYS QB 15 no 100.0 99.9 0.472 0.472 0.000 8 1 no 0.067 0 0
1 56 ASN QB 33 no 100.0 99.1 0.836 0.844 0.008 6 2 no 0.092 0 0
1 56 ASN QD 11 no 100.0 99.6 0.519 0.521 0.002 9 3 no 0.081 0 0
1 57 GLY QA 36 yes 100.0 99.4 0.797 0.802 0.005 5 0 no 0.096 0 0
1 58 LYS QB 35 no 100.0 99.3 0.679 0.683 0.005 5 0 no 0.091 0 0
1 58 LYS QG 45 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.091 0 0
1 60 SER QB 32 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.091 0 0
1 61 VAL QG 5 no 100.0 100.0 0.913 0.913 0.000 18 5 no 0.000 0 0
1 62 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 62 LEU QD 19 no 100.0 100.0 0.551 0.551 0.000 8 2 no 0.000 0 0
1 63 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QB 22 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.084 0 0
1 64 ASN QD 21 no 100.0 99.1 0.158 0.159 0.002 8 4 no 0.075 0 0
1 65 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.075 0 0
1 66 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QG 26 no 100.0 99.2 0.735 0.741 0.006 6 0 no 0.082 0 0
1 70 ASP QB 60 no 35.0 81.8 0.018 0.022 0.004 3 0 no 0.096 0 0
1 73 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASP QB 39 no 100.0 97.6 0.338 0.346 0.008 5 1 no 0.096 0 0
1 79 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 80 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 42 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.089 0 0
1 81 LEU QD 18 no 85.0 100.0 0.062 0.062 0.000 8 2 no 0.000 0 0
1 83 LEU QB 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 84 MET QB 71 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.079 0 0
1 86 GLY QA 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 87 LYS QB 25 no 70.0 96.8 0.064 0.067 0.002 6 0 no 0.080 0 0
1 88 MET QG 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
1 96 GLN QB 17 no 0.0 0.0 0.000 0.004 0.004 8 2 no 0.089 0 0
1 96 GLN QE 31 no 65.0 99.8 1.120 1.122 0.003 6 2 no 0.092 0 0
1 96 GLN QG 68 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 98 LYS QB 59 no 100.0 100.0 0.110 0.110 0.000 3 0 no 0.002 0 0
1 98 LYS QG 67 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.087 0 0
1 99 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QB 12 no 100.0 95.4 0.333 0.349 0.016 8 0 no 0.096 0 0
1 107 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LYS QB 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 111 LEU QB 88 no 95.0 99.9 0.079 0.080 0.000 1 0 no 0.029 0 0
1 113 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QD 8 no 100.0 100.0 0.885 0.885 0.000 12 3 no 0.000 0 0
1 116 LEU QD 9 no 90.0 100.0 0.095 0.095 0.000 11 3 no 0.000 0 0
1 117 GLN QB 58 no 100.0 98.4 0.298 0.302 0.005 3 0 no 0.100 0 0
1 117 GLN QE 87 no 85.0 99.7 1.190 1.194 0.004 1 0 no 0.094 0 0
1 118 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 123 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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