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 |
|
|
428660 |
2ife   |
4394 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ife
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 24
_Stereo_assign_list.Total_e_low_states 1.646
_Stereo_assign_list.Total_e_high_states 19.055
_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 10 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QB 34 no 100.0 99.7 1.486 1.490 0.004 5 0 no 0.085 0 0
1 12 GLN QG 76 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.184 0 0
1 13 VAL QG 3 no 37.5 100.0 0.004 0.004 0.000 15 0 no 0.000 0 0
1 14 LYS QB 54 no 100.0 96.7 0.248 0.257 0.008 3 0 no 0.133 0 0
1 15 GLU QB 22 no 100.0 94.2 0.784 0.832 0.049 8 0 no 0.179 0 0
1 16 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PHE QB 2 no 100.0 91.7 1.246 1.358 0.112 16 2 no 0.275 0 0
1 20 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PRO QD 21 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.149 0 0
1 21 GLY QA 50 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.322 0 0
1 23 ASP QB 49 no 100.0 0.0 0.000 0.043 0.043 4 0 no 0.541 0 1
1 24 GLU QB 48 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.060 0 0
1 25 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 26 ASP QB 47 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.245 0 0
1 27 TYR QB 12 no 100.0 99.4 1.144 1.151 0.007 10 0 no 0.107 0 0
1 28 GLN QB 53 no 100.0 91.6 0.069 0.076 0.006 3 0 no 0.292 0 0
1 28 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLN QG 46 no 100.0 0.0 0.000 0.045 0.045 4 0 no 0.193 0 0
1 29 VAL QG 20 no 100.0 100.0 1.073 1.073 0.000 8 0 no 0.000 0 0
1 30 LYS QB 45 no 100.0 98.2 1.401 1.427 0.025 4 0 no 0.177 0 0
1 30 LYS QG 73 no 100.0 0.0 0.000 0.119 0.119 2 0 no 0.362 0 0
1 31 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 32 ARG QD 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 34 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 37 PHE QB 8 no 100.0 99.9 0.814 0.814 0.001 12 0 no 0.069 0 0
1 38 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 39 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 39 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 GLU QB 67 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.194 0 0
1 41 GLY QA 43 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.138 0 0
1 42 ASP QB 19 no 100.0 99.3 1.446 1.456 0.011 8 0 no 0.182 0 0
1 48 LEU QB 42 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.192 0 0
1 50 PHE QB 18 no 100.0 0.0 0.000 0.018 0.018 8 0 no 0.252 0 0
1 52 GLY QA 66 no 100.0 0.0 0.000 0.031 0.031 2 0 no 0.315 0 0
1 59 GLN QB 52 no 100.0 99.0 0.830 0.838 0.008 3 0 no 0.156 0 0
1 60 ILE QG 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.150 0 0
1 61 GLY QA 7 no 95.8 83.9 0.086 0.102 0.016 12 0 no 0.285 0 0
1 62 MET QB 64 no 100.0 0.0 0.000 0.039 0.039 2 0 no 0.356 0 0
1 62 MET QG 63 no 0.0 0.0 0.000 0.048 0.048 2 0 no 0.311 0 0
1 63 GLU QB 41 no 100.0 98.5 0.265 0.269 0.004 4 0 no 0.092 0 0
1 63 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 9 no 100.0 99.6 0.468 0.470 0.002 12 2 no 0.112 0 0
1 65 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ASN QB 14 no 100.0 49.1 0.256 0.521 0.265 9 0 no 0.461 0 0
1 66 ASN QD 61 no 100.0 0.0 0.000 0.040 0.040 2 0 no 0.230 0 0
1 67 ARG QB 29 no 100.0 16.7 0.028 0.170 0.142 6 0 no 0.351 0 0
1 67 ARG QG 28 no 100.0 0.0 0.000 0.120 0.120 6 0 no 0.326 0 0
1 68 VAL QG 1 no 100.0 100.0 0.480 0.480 0.000 20 0 no 0.000 0 0
1 69 LYS QB 25 no 100.0 100.0 0.067 0.067 0.000 7 0 no 0.000 0 0
1 70 ASP QB 24 no 100.0 89.6 0.792 0.884 0.092 7 0 no 0.332 0 0
1 71 ASP QB 10 no 100.0 99.9 0.820 0.821 0.001 11 4 no 0.047 0 0
1 72 LEU QB 35 no 100.0 96.2 0.477 0.496 0.019 5 2 no 0.172 0 0
1 72 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QB 17 no 100.0 95.5 0.498 0.521 0.023 8 0 no 0.172 0 0
1 73 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QB 39 no 100.0 97.1 0.330 0.340 0.010 4 0 no 0.128 0 0
1 74 GLU QG 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.042 0 0
1 75 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 77 VAL QG 4 no 100.0 100.0 0.914 0.914 0.000 13 0 no 0.000 0 0
1 78 VAL QG 6 no 100.0 96.9 0.547 0.565 0.017 12 0 no 0.269 0 0
1 79 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 80 SER QB 16 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.142 0 0
1 81 PHE QB 23 no 100.0 77.7 0.194 0.250 0.056 7 0 no 0.308 0 0
1 82 PRO QD 27 no 100.0 0.0 0.000 0.064 0.064 6 0 no 0.359 0 0
1 86 GLU QB 78 no 100.0 100.0 0.609 0.609 0.000 1 0 no 0.000 0 0
1 86 GLU QG 57 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.168 0 0
1 87 GLY QA 38 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.209 0 0
1 89 GLN QB 37 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.148 0 0
1 89 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 MET QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 90 MET QG 56 no 0.0 0.0 0.000 0.016 0.016 2 0 no 0.197 0 0
1 92 MET QG 55 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.255 0 0
1 94 LEU QD 5 no 41.7 92.4 0.032 0.034 0.003 13 2 no 0.134 0 0
1 96 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
stop_
save_
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