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 |
|
|
498739 |
2kxi   |
16737 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kxi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_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 0.161
_Stereo_assign_list.Total_e_high_states 37.141
_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 5 LEU QB 30 no 35.0 100.0 0.126 0.126 0.000 2 0 no 0.002 0 0
1 5 LEU QD 51 no 10.0 99.1 0.085 0.086 0.001 1 0 no 0.078 0 0
1 6 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 8 GLY QA 3 no 100.0 0.7 0.000 0.023 0.023 9 0 no 0.223 0 0
1 21 LEU QD 2 no 100.0 99.9 2.663 2.667 0.003 11 0 no 0.155 0 0
1 25 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 GLU QB 48 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.080 0 0
1 32 ILE QG 47 no 55.0 99.7 0.821 0.824 0.003 1 0 no 0.134 0 0
1 48 PRO QG 28 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.209 0 0
1 54 VAL QG 8 no 100.0 99.9 1.900 1.902 0.002 4 1 no 0.122 0 0
1 58 GLN QB 27 no 5.0 96.3 0.005 0.005 0.000 2 0 no 0.061 0 0
1 58 GLN QG 9 no 35.0 98.1 0.086 0.088 0.002 4 2 no 0.170 0 0
1 59 ILE QG 52 no 35.0 99.9 0.293 0.293 0.000 1 1 no 0.044 0 0
1 60 GLU QB 26 no 35.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 65 ASP QB 46 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 66 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 TYR QB 22 no 25.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 93 TYR QB 5 no 75.0 99.1 0.684 0.690 0.006 5 2 no 0.194 0 0
1 94 VAL QG 1 no 100.0 99.8 5.545 5.557 0.012 13 2 no 0.194 0 0
1 95 LEU QD 7 no 35.0 99.0 0.086 0.086 0.001 4 1 no 0.130 0 0
1 96 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 GLN QE 43 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.060 0 0
1 105 ILE QG 19 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 107 GLU QB 42 no 35.0 99.9 0.233 0.233 0.000 1 0 no 0.060 0 0
1 109 GLU QB 14 no 80.0 98.2 0.042 0.043 0.001 3 1 no 0.077 0 0
1 109 GLU QG 41 no 75.0 99.2 0.216 0.218 0.002 1 0 no 0.138 0 0
1 110 VAL QG 4 no 100.0 99.9 12.309 12.319 0.010 8 2 no 0.173 0 0
1 111 GLU QB 13 no 95.0 99.4 1.112 1.119 0.006 3 1 no 0.141 0 0
1 112 HIS QB 34 no 100.0 99.2 1.836 1.851 0.016 2 2 no 0.173 0 0
1 115 ASN QD 6 no 100.0 96.7 1.484 1.535 0.051 5 3 no 0.314 0 0
1 117 ASN QD 15 no 50.0 99.9 0.358 0.358 0.000 3 3 no 0.058 0 0
1 120 GLU QB 33 no 50.0 99.9 0.095 0.095 0.000 2 1 no 0.044 0 0
1 120 GLU QG 40 no 15.0 81.1 0.002 0.002 0.000 1 0 no 0.054 0 0
1 121 VAL QG 12 no 10.0 100.0 0.025 0.025 0.000 3 1 no 0.000 0 0
1 129 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ILE QG 17 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
1 132 PRO QD 10 no 95.0 100.0 0.099 0.099 0.000 3 0 no 0.000 0 0
1 133 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 133 GLU QG 38 no 45.0 99.5 0.045 0.046 0.000 1 0 no 0.059 0 0
1 134 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 137 ILE QG 32 no 80.0 100.0 0.120 0.120 0.000 2 1 no 0.000 0 0
1 139 LYS QD 36 no 80.0 99.4 0.663 0.667 0.004 1 0 no 0.170 0 0
1 139 LYS QG 16 no 30.0 96.5 0.035 0.036 0.001 2 0 no 0.119 0 0
1 141 LEU QD 11 no 100.0 99.9 4.663 4.669 0.006 3 1 no 0.123 0 0
1 142 ILE QG 31 no 100.0 95.7 0.131 0.137 0.006 2 1 no 0.123 0 0
1 146 LEU QD 35 no 90.0 99.9 1.175 1.176 0.001 1 0 no 0.100 0 0
stop_
save_
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