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 |
|
|
424941 |
2ga5   |
6356 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ga5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 5.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 75.124
_Stereo_assign_list.Total_e_high_states 183.140
_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 2 GLU QB 41 no 100.0 99.0 0.032 0.033 0.000 6 0 no 0.040 0 0
1 8 GLN QB 72 no 100.0 99.6 0.401 0.403 0.002 3 2 no 0.029 0 0
1 8 GLN QG 85 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.029 0 0
1 9 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 LEU QB 40 no 95.0 100.0 0.112 0.112 0.000 6 0 no 0.023 0 0
1 15 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QB 59 no 5.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 17 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 19 LEU QB 33 no 100.0 100.0 0.131 0.131 0.000 7 0 no 0.000 0 0
1 19 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 TYR QB 29 no 95.0 97.3 1.824 1.874 0.051 8 1 no 0.019 0 0
1 22 TYR QD 23 no 95.0 97.7 2.468 2.525 0.058 9 3 yes 1.008 1 1
1 22 TYR QE 49 no 95.0 96.7 11.625 12.027 0.402 5 0 yes 2.516 2 2
1 23 HIS QB 27 no 25.0 100.0 0.037 0.037 0.000 8 0 no 0.000 0 0
1 24 GLU QB 26 no 100.0 100.0 1.352 1.352 0.000 8 0 no 0.000 0 0
1 25 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 27 ASP QB 9 no 100.0 100.0 1.903 1.903 0.000 12 0 no 0.009 0 0
1 29 TYR QB 10 no 100.0 99.9 0.931 0.931 0.001 12 1 no 0.128 0 0
1 29 TYR QD 50 no 100.0 100.0 7.479 7.480 0.002 5 1 no 0.128 0 0
1 30 LEU QB 4 no 100.0 100.0 3.771 3.771 0.000 15 4 no 0.039 0 0
1 30 LEU QD 12 no 45.0 100.0 0.046 0.046 0.000 12 2 no 0.017 0 0
1 31 ASP QB 16 no 100.0 100.0 2.750 2.750 0.000 10 0 no 0.035 0 0
1 33 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 34 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 ASP QB 7 no 100.0 99.6 2.325 2.334 0.008 13 1 no 0.081 0 0
1 36 SER QB 28 no 100.0 100.0 0.041 0.041 0.000 8 1 no 0.003 0 0
1 37 LEU QB 2 no 100.0 100.0 1.823 1.823 0.000 15 0 no 0.016 0 0
1 37 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 40 LEU QB 8 no 100.0 99.9 3.305 3.308 0.003 12 0 no 0.074 0 0
1 40 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 57 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 46 ASP QB 39 no 100.0 99.7 0.101 0.102 0.000 6 0 no 0.063 0 0
1 47 CYS QB 19 no 90.0 100.0 0.442 0.442 0.000 9 0 no 0.055 0 0
1 49 PRO QD 48 no 100.0 99.6 2.013 2.022 0.009 5 0 no 0.104 0 0
1 51 VAL QG 47 no 100.0 100.0 0.157 0.157 0.000 5 0 no 0.000 0 0
1 52 GLU QB 56 no 100.0 100.0 0.105 0.105 0.000 4 0 no 0.008 0 0
1 53 LEU QD 11 no 100.0 100.0 8.203 8.203 0.000 12 2 no 0.018 0 0
1 54 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 80 no 90.0 100.0 0.464 0.464 0.000 2 0 no 0.021 0 0
1 57 VAL QG 32 no 100.0 100.0 0.061 0.061 0.000 7 0 no 0.000 0 0
1 60 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QB 38 no 100.0 100.0 0.359 0.359 0.000 6 0 no 0.004 0 0
1 63 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QG 77 no 10.0 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0
1 65 PHE QB 55 no 100.0 99.9 0.243 0.243 0.000 4 0 no 0.058 0 0
1 65 PHE QD 84 yes 95.0 99.4 3.100 3.119 0.019 2 1 no 0.609 0 1
1 65 PHE QE 61 yes 95.0 99.2 9.018 9.090 0.072 4 1 yes 1.203 1 1
1 68 TYR QB 46 no 100.0 100.0 0.370 0.370 0.000 5 0 no 0.000 0 0
1 68 TYR QD 70 yes 100.0 100.0 9.412 9.412 0.000 3 0 no 0.001 0 0
1 68 TYR QE 34 yes 100.0 100.0 1.259 1.259 0.000 7 1 no 0.017 0 0
1 69 VAL QG 18 no 100.0 100.0 3.147 3.147 0.000 9 0 no 0.000 0 0
1 77 LYS QB 31 no 100.0 99.8 0.100 0.100 0.000 7 0 no 0.034 0 0
1 78 GLN QG 54 no 100.0 100.0 1.084 1.084 0.000 4 0 no 0.037 0 0
1 80 TRP QB 24 no 100.0 100.0 5.895 5.895 0.000 8 0 no 0.004 0 0
1 81 LEU QD 6 no 55.0 15.1 0.228 1.505 1.277 13 1 no 0.000 0 0
1 84 PRO QB 69 no 100.0 100.0 0.720 0.720 0.000 3 0 no 0.005 0 0
1 84 PRO QD 45 no 100.0 100.0 1.306 1.306 0.000 5 0 no 0.022 0 0
1 85 LEU QD 68 no 25.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 87 GLY QA 53 no 15.0 99.0 0.030 0.030 0.000 4 0 no 0.058 0 0
1 88 PRO QB 37 no 100.0 100.0 0.556 0.556 0.000 6 0 no 0.037 0 0
1 88 PRO QD 87 no 100.0 100.0 0.640 0.640 0.000 1 0 no 0.000 0 0
1 91 PHE QB 22 no 85.0 74.9 1.421 1.898 0.477 9 1 no 0.026 0 0
1 91 PHE QD 1 no 50.0 0.7 0.284 42.510 42.226 19 2 yes 3.719 140 150
1 91 PHE QE 17 no 50.0 3.5 0.910 26.100 25.190 10 1 yes 3.879 64 64
1 92 ASP QB 52 no 15.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 93 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 ASN QB 67 no 95.0 100.0 0.259 0.259 0.000 3 0 no 0.000 0 0
1 96 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 VAL QG 3 no 55.0 100.0 0.107 0.107 0.000 15 2 no 0.000 0 0
1 100 SER QB 44 no 75.0 100.0 0.407 0.407 0.000 5 0 no 0.018 0 0
1 101 LEU QB 36 no 100.0 100.0 0.436 0.436 0.000 6 0 no 0.000 0 0
1 101 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 ARG QB 66 no 100.0 100.0 0.301 0.301 0.000 3 0 no 0.050 0 0
1 103 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 107 LEU QD 21 no 55.0 19.2 0.055 0.286 0.231 9 1 no 0.007 0 0
1 109 ASP QB 51 no 100.0 92.5 0.003 0.003 0.000 4 0 no 0.061 0 0
1 111 LEU QB 15 no 100.0 99.6 0.241 0.242 0.001 10 0 no 0.085 0 0
1 111 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 113 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 VAL QG 35 no 100.0 63.1 8.694 13.786 5.092 7 7 no 0.008 0 0
1 116 GLU QB 5 no 100.0 100.0 0.714 0.714 0.000 14 0 no 0.014 0 0
1 117 LYS QB 13 no 100.0 100.0 2.564 2.564 0.000 11 0 no 0.014 0 0
1 122 SER QB 65 no 100.0 100.0 0.089 0.089 0.000 3 0 no 0.000 0 0
1 123 GLN QB 73 no 85.0 100.0 0.129 0.129 0.000 2 0 no 0.000 0 0
stop_
save_
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