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 |
|
|
575753 |
2mdr   |
19502 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.104
_Stereo_assign_list.Total_e_high_states 105.404
_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 27 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0
1 29 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 17 no 100.0 100.0 1.224 1.224 0.000 19 5 no 0.045 0 0
1 31 LEU QD 2 no 100.0 100.0 15.758 15.765 0.007 35 7 no 0.078 0 0
1 32 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ARG QG 19 no 100.0 99.9 0.939 0.939 0.001 18 0 no 0.075 0 0
1 34 TYR QB 11 no 100.0 100.0 4.890 4.890 0.000 22 7 no 0.055 0 0
1 35 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.026 0 0
1 36 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QB 13 no 100.0 99.9 0.976 0.977 0.001 21 4 no 0.053 0 0
1 39 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.015 0 0
1 40 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.016 0 0
1 42 GLY QA 10 no 100.0 100.0 2.809 2.810 0.001 23 6 no 0.095 0 0
1 43 LEU QB 4 no 100.0 100.0 2.102 2.103 0.000 26 5 no 0.043 0 0
1 43 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.046 0 0
1 44 LEU QB 26 no 100.0 100.0 2.932 2.932 0.000 14 2 no 0.000 0 0
1 44 LEU QD 25 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.042 0 0
1 45 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 48 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.205 0 0
1 46 TYR QB 9 no 100.0 100.0 3.079 3.080 0.001 23 5 no 0.065 0 0
1 48 ARG QB 31 no 100.0 99.6 3.377 3.391 0.014 13 4 no 0.146 0 0
1 48 ARG QD 27 no 100.0 99.8 0.958 0.959 0.002 14 4 no 0.069 0 0
1 48 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 SER QB 53 no 100.0 96.4 0.151 0.157 0.006 7 0 no 0.281 0 0
1 50 HIS QB 15 no 100.0 99.9 2.569 2.571 0.002 19 2 no 0.080 0 0
1 51 GLY QA 43 no 100.0 100.0 1.000 1.000 0.000 9 2 no 0.000 0 0
1 52 PHE QB 5 no 100.0 100.0 3.326 3.326 0.000 24 5 no 0.018 0 0
1 55 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0
1 55 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 PHE QB 24 no 100.0 100.0 0.671 0.671 0.000 14 2 no 0.000 0 0
1 57 LYS QB 47 no 100.0 99.3 0.324 0.326 0.002 8 0 no 0.136 0 0
1 57 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 LYS QG 16 no 100.0 99.9 0.566 0.566 0.000 19 4 no 0.054 0 0
1 58 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 58 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.083 0 0
1 59 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 64 PRO QB 44 no 100.0 99.9 0.752 0.753 0.001 9 4 no 0.056 0 0
1 64 PRO QD 52 no 100.0 100.0 1.627 1.628 0.000 8 4 no 0.077 0 0
1 64 PRO QG 54 no 100.0 100.0 1.203 1.204 0.000 7 2 no 0.030 0 0
1 65 PRO QB 72 no 100.0 99.9 1.853 1.856 0.002 4 2 no 0.113 0 0
1 65 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 65 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 HIS QB 60 no 100.0 100.0 1.361 1.361 0.000 6 1 no 0.000 0 0
1 67 GLU QB 22 no 100.0 99.9 1.525 1.526 0.001 16 12 no 0.077 0 0
1 67 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 68 PRO QD 37 no 100.0 99.9 3.202 3.203 0.002 11 3 no 0.085 0 0
1 68 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 71 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 72 TYR QB 35 no 100.0 100.0 0.300 0.300 0.000 12 2 no 0.000 0 0
1 73 GLN QE 46 no 100.0 100.0 0.470 0.470 0.000 8 0 no 0.036 0 0
1 75 LYS QB 30 no 100.0 100.0 2.198 2.199 0.001 13 4 no 0.054 0 0
1 75 LYS QE 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 75 LYS QG 32 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.061 0 0
1 76 VAL QG 1 no 100.0 100.0 23.040 23.047 0.008 43 6 no 0.109 0 0
1 77 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 79 ARG QB 40 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.093 0 0
1 79 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.055 0 0
1 85 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 90 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QB 14 no 100.0 100.0 1.990 1.991 0.001 20 2 no 0.120 0 0
1 93 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.037 0 0
1 94 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 45 no 100.0 100.0 0.377 0.377 0.000 8 0 no 0.031 0 0
1 98 ASP QB 7 no 100.0 100.0 1.874 1.874 0.000 24 6 no 0.022 0 0
1 101 LEU QB 20 no 100.0 99.3 0.369 0.372 0.003 17 4 no 0.088 0 0
1 101 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.036 0 0
1 102 ARG QD 42 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.216 0 0
1 103 VAL QG 3 no 100.0 99.9 10.441 10.451 0.010 29 2 no 0.132 0 0
1 104 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 104 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.017 0 0
1 105 ILE QG 29 no 100.0 100.0 1.719 1.719 0.000 13 2 no 0.000 0 0
1 106 GLY QA 38 no 100.0 100.0 2.557 2.557 0.000 10 0 no 0.047 0 0
1 108 ASN QB 12 no 100.0 99.7 0.791 0.794 0.003 21 4 no 0.138 0 0
1 113 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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