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 |
|
|
591436 |
2n26   |
25587 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n26
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 16.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.719
_Stereo_assign_list.Total_e_high_states 147.796
_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 59 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 59 PRO QD 51 no 100.0 0.0 0.000 0.082 0.082 12 10 no 0.369 0 0
1 59 PRO QG 60 no 60.0 9.9 0.002 0.022 0.019 8 6 no 0.238 0 0
1 60 TYR QB 15 no 100.0 70.3 0.094 0.134 0.040 28 9 no 0.328 0 0
1 61 GLY QA 56 no 75.0 13.9 0.013 0.090 0.078 10 0 no 0.513 0 1
1 62 CYS QB 27 no 100.0 91.6 0.282 0.308 0.026 20 2 no 0.223 0 0
1 63 GLU QB 59 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.171 0 0
1 63 GLU QG 70 no 85.0 78.4 0.013 0.016 0.004 1 0 no 0.560 0 1
1 64 GLU QB 42 no 70.0 50.4 0.137 0.271 0.134 16 6 yes 0.656 0 14
1 64 GLU QG 44 yes 75.0 35.0 0.350 0.999 0.649 15 7 yes 1.704 5 5
1 65 CYS QB 52 no 25.0 63.1 0.412 0.653 0.241 11 1 no 0.160 0 0
1 66 GLY QA 55 yes 100.0 81.3 0.408 0.501 0.094 10 0 no 0.246 0 0
1 68 SER QB 46 no 75.0 52.5 0.041 0.079 0.037 14 0 no 0.403 0 0
1 69 TYR QB 6 no 100.0 93.9 1.378 1.467 0.090 38 19 no 0.277 0 0
1 70 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 ARG QG 66 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 33 yes 100.0 99.3 0.624 0.628 0.005 19 7 no 0.122 0 0
1 71 LEU QD 18 no 90.0 85.2 1.204 1.413 0.209 27 8 yes 1.130 2 3
1 72 ILE QG 20 no 100.0 82.5 0.333 0.404 0.071 26 4 no 0.305 0 0
1 74 LEU QB 16 no 45.0 18.4 0.004 0.023 0.019 28 11 no 0.336 0 0
1 74 LEU QD 4 no 100.0 98.1 11.060 11.273 0.213 46 18 no 0.376 0 0
1 75 LEU QB 22 no 100.0 99.8 0.622 0.623 0.001 25 10 no 0.137 0 0
1 75 LEU QD 3 no 100.0 99.2 19.487 19.647 0.160 51 25 no 0.310 0 0
1 76 ASN QD 48 no 95.0 82.1 0.170 0.207 0.037 14 6 no 0.305 0 0
1 77 LEU QB 38 no 100.0 63.0 0.147 0.233 0.086 17 7 no 0.259 0 0
1 77 LEU QD 14 yes 100.0 86.9 0.370 0.426 0.056 28 8 no 0.259 0 0
1 78 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 19 1 no 0.000 0 0
1 79 LYS QE 57 no 70.0 8.4 0.044 0.527 0.483 10 6 no 0.188 0 0
1 80 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 LYS QE 65 no 90.0 58.2 0.153 0.263 0.110 3 1 yes 1.051 2 2
1 80 LYS QG 58 no 95.0 43.6 0.128 0.295 0.166 9 3 yes 1.446 1 1
1 81 ARG QB 61 no 100.0 77.2 0.021 0.028 0.006 6 0 no 0.382 0 0
1 81 ARG QD 67 no 25.0 68.4 0.054 0.078 0.025 1 0 no 0.554 0 1
1 82 HIS QB 45 yes 100.0 76.6 0.245 0.320 0.075 14 0 no 0.276 0 0
1 85 GLU QB 32 no 95.0 86.5 0.403 0.466 0.063 19 7 no 0.826 0 2
1 85 GLU QG 23 yes 95.0 78.4 0.159 0.203 0.044 25 11 no 0.392 0 0
1 87 ARG QD 43 yes 75.0 19.2 0.123 0.639 0.516 15 6 yes 1.355 5 7
1 87 ARG QG 25 no 95.0 86.9 1.215 1.398 0.183 22 8 no 0.826 0 3
1 88 TYR QB 9 yes 100.0 61.8 0.546 0.884 0.338 34 16 no 0.270 0 0
1 89 ARG QB 26 no 65.0 51.7 1.305 2.524 1.219 21 9 yes 1.735 15 26
1 89 ARG QD 40 no 65.0 20.8 0.103 0.495 0.392 17 14 yes 0.805 0 13
1 90 CYS QB 21 no 100.0 86.4 0.765 0.886 0.121 25 5 no 0.297 0 0
1 91 GLU QB 39 no 100.0 82.6 0.061 0.074 0.013 17 8 no 0.101 0 0
1 91 GLU QG 36 no 75.0 42.9 0.070 0.163 0.093 18 8 no 0.403 0 0
1 93 CYS QB 54 no 100.0 69.7 0.044 0.063 0.019 10 0 no 0.256 0 0
1 94 GLY QA 35 no 100.0 84.7 0.815 0.963 0.148 18 7 no 0.486 0 0
1 95 LYS QB 24 no 90.0 73.3 0.201 0.274 0.073 24 10 no 0.466 0 0
1 95 LYS QD 53 no 60.0 29.0 0.254 0.877 0.623 11 6 yes 0.948 0 21
1 95 LYS QE 72 no 40.0 0.5 0.000 0.055 0.055 1 1 no 0.015 0 0
1 95 LYS QG 29 no 45.0 7.9 0.035 0.445 0.410 20 8 no 0.948 0 12
1 96 LEU QB 28 no 100.0 99.0 3.356 3.390 0.035 20 8 no 0.275 0 0
1 96 LEU QD 2 no 100.0 99.3 16.232 16.342 0.109 60 24 no 0.305 0 0
1 97 PHE QB 12 yes 100.0 91.3 1.410 1.545 0.135 31 12 no 0.251 0 0
1 100 SER QB 31 yes 100.0 99.0 0.278 0.281 0.003 19 3 no 0.081 0 0
1 101 GLY QA 49 no 30.0 6.0 0.050 0.828 0.778 13 3 yes 1.482 6 8
1 102 ASN QB 17 no 65.0 16.8 0.011 0.063 0.052 27 5 no 0.256 0 0
1 102 ASN QD 62 no 40.0 99.0 0.064 0.064 0.001 5 3 no 0.063 0 0
1 103 LEU QB 7 no 100.0 98.8 0.051 0.051 0.001 35 17 no 0.275 0 0
1 103 LEU QD 1 no 100.0 97.7 51.805 53.044 1.238 82 36 no 0.287 0 0
1 104 LYS QB 63 yes 80.0 31.7 0.313 0.989 0.676 4 2 yes 1.232 1 1
1 104 LYS QG 41 no 95.0 57.7 0.016 0.027 0.011 16 1 no 0.322 0 0
1 105 ARG QB 71 no 45.0 84.3 0.062 0.073 0.012 1 1 no 0.347 0 0
1 105 ARG QG 47 no 90.0 85.4 0.207 0.243 0.035 14 1 no 0.347 0 0
1 106 HIS QB 10 yes 100.0 98.6 1.471 1.493 0.021 31 5 no 0.136 0 0
1 107 GLN QB 13 no 100.0 33.6 0.042 0.125 0.083 31 19 no 0.287 0 0
1 107 GLN QE 34 no 100.0 98.4 1.323 1.344 0.021 19 14 no 0.232 0 0
1 107 GLN QG 8 no 40.0 3.9 0.004 0.095 0.092 34 16 no 0.362 0 0
1 108 LEU QB 19 no 100.0 96.8 2.105 2.174 0.069 27 11 no 0.205 0 0
1 108 LEU QD 11 no 100.0 95.5 6.678 6.990 0.312 31 12 yes 1.462 2 2
1 109 VAL QG 5 no 100.0 88.7 0.743 0.838 0.094 41 7 no 0.205 0 0
1 110 HIS QB 37 no 100.0 96.7 3.219 3.329 0.111 17 2 no 0.256 0 0
1 112 GLY QA 64 no 90.0 90.1 2.742 3.043 0.301 3 1 no 0.898 0 4
stop_
save_
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