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 |
|
|
399483 |
1u5m   |
6299 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1u5m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 15.8
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 11.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.565
_Stereo_assign_list.Total_e_high_states 60.696
_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 PHE QB 42 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.214 0 0
1 5 GLN QB 55 no 50.0 79.2 0.089 0.112 0.023 5 0 no 0.612 0 1
1 5 GLN QE 76 no 60.0 100.0 0.274 0.274 0.000 1 0 no 0.000 0 0
1 5 GLN QG 72 no 15.0 34.6 0.002 0.007 0.004 2 0 no 0.295 0 0
1 6 GLU QB 54 no 40.0 99.1 0.029 0.029 0.000 5 0 no 0.074 0 0
1 8 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 CYS QB 27 no 55.0 0.4 0.001 0.213 0.212 8 2 no 0.000 0 0
1 11 VAL QG 9 yes 80.0 49.0 1.040 2.122 1.081 12 1 yes 1.541 10 12
1 12 GLN QB 11 no 90.0 85.7 1.888 2.204 0.316 12 4 yes 1.607 2 4
1 12 GLN QE 49 no 95.0 26.0 0.059 0.226 0.167 6 6 no 0.365 0 0
1 13 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLY QA 44 no 100.0 99.9 2.841 2.845 0.004 6 1 no 0.130 0 0
1 15 GLN QB 26 no 100.0 100.0 0.034 0.034 0.000 8 0 no 0.276 0 0
1 15 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 ARG QB 28 no 45.0 99.8 0.023 0.023 0.000 8 4 no 0.031 0 0
1 16 ARG QD 35 no 90.0 94.5 0.003 0.003 0.000 7 6 no 0.224 0 0
1 16 ARG QG 66 no 90.0 61.1 0.011 0.019 0.007 3 2 no 0.382 0 0
1 17 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 18 ASN QB 46 no 20.0 99.6 0.006 0.006 0.000 6 2 no 0.020 0 0
1 18 ASN QD 63 no 15.0 79.2 0.001 0.001 0.000 4 2 no 0.062 0 0
1 19 ASP QB 41 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ASP QB 20 yes 100.0 99.7 0.229 0.230 0.001 9 0 no 0.067 0 0
1 22 VAL QG 13 yes 85.0 63.5 0.550 0.866 0.316 11 1 yes 1.335 3 6
1 23 TRP QB 12 no 95.0 92.2 0.012 0.013 0.001 11 0 no 0.061 0 0
1 24 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 60 no 60.0 64.6 0.092 0.142 0.050 4 0 no 0.394 0 0
1 25 PRO QB 4 yes 100.0 82.1 6.058 7.376 1.317 15 7 yes 1.684 4 5
1 25 PRO QD 2 yes 100.0 100.0 0.527 0.527 0.000 18 6 no 0.079 0 0
1 25 PRO QG 23 no 75.0 100.0 0.002 0.002 0.000 9 5 no 0.000 0 0
1 26 GLU QG 32 yes 80.0 67.1 1.155 1.721 0.566 7 2 yes 1.571 4 6
1 27 PRO QB 45 no 55.0 3.7 0.000 0.006 0.006 6 2 no 0.111 0 0
1 27 PRO QD 48 no 100.0 62.8 0.087 0.138 0.051 6 3 no 0.000 0 0
1 28 CYS QB 53 yes 90.0 95.1 0.238 0.250 0.012 5 0 no 0.492 0 0
1 29 ARG QD 25 yes 85.0 73.7 0.225 0.306 0.080 8 0 yes 1.191 1 1
1 31 CYS QB 5 no 100.0 19.0 0.315 1.654 1.339 14 2 no 0.032 0 0
1 32 VAL QG 14 no 100.0 98.9 6.945 7.023 0.078 11 2 no 0.044 0 0
1 33 CYS QB 7 no 100.0 100.0 4.040 4.041 0.000 13 0 no 0.068 0 0
1 34 ASP QB 6 no 85.0 18.6 0.730 3.915 3.185 14 3 yes 2.152 5 7
1 36 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 1 yes 80.0 76.9 11.827 15.379 3.552 30 7 yes 2.490 22 35
1 39 LEU QB 31 no 100.0 100.0 0.020 0.020 0.000 7 1 no 0.369 0 0
1 39 LEU QD 56 yes 80.0 72.7 2.337 3.216 0.878 5 3 yes 1.382 3 5
1 40 CYS QB 19 no 85.0 21.0 0.001 0.003 0.003 9 0 no 0.240 0 0
1 41 ASP QB 39 no 40.0 88.1 0.262 0.298 0.035 6 0 no 0.691 0 1
1 42 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ILE QG 16 no 25.0 99.2 0.030 0.030 0.000 10 0 no 0.068 0 0
1 44 ILE QG 24 no 100.0 100.0 0.006 0.006 0.000 8 0 no 0.082 0 0
1 45 CYS QB 37 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.096 0 0
1 46 GLU QB 69 no 95.0 87.4 0.046 0.053 0.007 2 0 no 0.601 0 3
1 47 ASP QB 68 no 95.0 79.0 0.020 0.025 0.005 2 0 no 0.383 0 0
1 49 LYS QB 52 yes 85.0 90.6 0.133 0.147 0.014 5 0 no 0.426 0 0
1 49 LYS QG 67 no 70.0 48.1 0.052 0.109 0.056 2 0 no 0.738 0 2
1 50 ASP QB 30 no 70.0 95.1 0.325 0.342 0.017 7 0 no 0.548 0 1
1 52 LEU QD 51 no 85.0 63.0 0.018 0.029 0.011 5 0 no 0.318 0 0
1 53 SER QB 59 no 85.0 71.2 0.015 0.021 0.006 4 0 no 0.240 0 0
1 54 PRO QB 47 no 100.0 99.2 0.411 0.415 0.003 6 3 no 0.070 0 0
1 54 PRO QD 33 yes 100.0 99.1 0.324 0.327 0.003 7 3 no 0.055 0 0
1 55 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 ILE QG 43 no 5.0 95.9 0.101 0.106 0.004 6 1 no 0.223 0 0
1 57 PRO QB 22 no 100.0 69.0 0.024 0.034 0.011 9 5 no 0.185 0 0
1 57 PRO QD 8 no 100.0 94.2 0.596 0.633 0.037 13 5 no 0.185 0 0
1 57 PRO QG 21 no 100.0 100.0 0.330 0.330 0.000 9 5 no 0.000 0 0
1 58 PHE QB 29 no 25.0 6.3 0.000 0.002 0.002 7 0 no 0.113 0 0
1 59 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QG 3 no 100.0 99.2 2.159 2.175 0.017 15 6 no 0.223 0 0
1 61 CYS QB 50 no 30.0 67.5 0.022 0.033 0.011 5 0 no 0.358 0 0
1 62 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 63 PRO QG 10 no 100.0 96.2 0.391 0.406 0.015 12 4 no 0.123 0 0
1 64 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 65 CYS QB 36 no 100.0 91.8 0.004 0.004 0.000 6 0 no 0.280 0 0
1 66 PRO QD 18 no 100.0 98.9 0.156 0.158 0.002 9 0 no 0.155 0 0
1 68 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 69 LEU QD 65 no 65.0 14.1 0.009 0.064 0.055 3 1 no 0.470 0 0
stop_
save_
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