NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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374808 |
1emn   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1emn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 1
_Stereo_assign_list.Total_e_low_states 0.261
_Stereo_assign_list.Total_e_high_states 67.790
_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 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.014 0 0
1 8 CYS QB 87 no 100.0 99.4 0.281 0.283 0.002 1 0 no 0.043 0 0
1 9 LYS QB 59 no 100.0 0.0 0.000 0.006 0.006 7 1 no 0.078 0 0
1 9 LYS QG 75 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 10 GLU QB 61 no 100.0 99.9 0.590 0.591 0.001 7 4 no 0.028 0 0
1 10 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 PRO QB 65 no 100.0 99.1 0.154 0.156 0.001 6 0 no 0.037 0 0
1 11 PRO QD 74 no 100.0 100.0 0.244 0.244 0.000 4 0 no 0.000 0 0
1 13 VAL QG 4 no 100.0 99.9 0.561 0.562 0.001 22 7 no 0.024 0 0
1 14 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QB 23 no 100.0 100.0 1.315 1.316 0.001 12 0 no 0.025 0 0
1 15 LYS QG 58 no 100.0 99.9 1.094 1.096 0.001 7 1 no 0.028 0 0
1 16 HIS QB 37 no 100.0 100.0 0.054 0.054 0.000 10 2 no 0.000 0 0
1 17 GLY QA 48 no 100.0 99.7 0.058 0.058 0.000 9 3 no 0.013 0 0
1 18 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 CYS QB 57 no 100.0 0.0 0.000 0.014 0.014 7 1 no 0.118 0 0
1 20 ILE QG 68 no 100.0 0.0 0.000 0.001 0.001 5 1 no 0.038 0 0
1 21 ASN QB 40 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.030 0 0
1 21 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.006 0 0
1 23 ASP QB 67 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.052 0 0
1 24 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 25 SER QB 56 no 100.0 99.9 0.539 0.540 0.001 7 1 no 0.019 0 0
1 26 TYR QB 12 no 100.0 100.0 0.002 0.002 0.000 15 0 no 0.042 0 0
1 27 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 CYS QB 34 no 100.0 100.0 0.101 0.101 0.000 11 4 no 0.000 0 0
1 29 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 CYS QB 20 no 100.0 92.5 0.008 0.009 0.001 14 8 no 0.022 0 0
1 31 PRO QB 10 no 100.0 32.9 0.002 0.007 0.005 16 6 no 0.067 0 0
1 31 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 31 PRO QG 17 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.085 0 0
1 32 PHE QB 30 no 100.0 100.0 0.054 0.054 0.000 11 2 no 0.000 0 0
1 33 GLY QA 33 no 100.0 100.0 0.003 0.003 0.000 11 4 no 0.039 0 0
1 34 TYR QB 9 no 100.0 99.5 0.384 0.386 0.002 16 6 no 0.043 0 0
1 35 ILE QG 46 no 100.0 100.0 0.817 0.817 0.000 9 1 no 0.016 0 0
1 36 LEU QD 2 no 100.0 100.0 13.544 13.545 0.002 29 9 no 0.040 0 0
1 38 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 39 ASN QB 11 no 100.0 0.0 0.000 0.006 0.006 16 8 no 0.069 0 0
1 39 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 40 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 CYS QB 41 no 100.0 100.0 0.862 0.862 0.000 10 5 no 0.006 0 0
1 42 VAL QG 5 no 100.0 100.0 5.530 5.532 0.002 19 5 no 0.040 0 0
1 43 ASP QB 7 no 100.0 100.0 0.965 0.965 0.000 16 0 no 0.012 0 0
1 45 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 46 GLU QB 6 no 100.0 99.6 0.558 0.561 0.002 18 8 no 0.040 0 0
1 46 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 47 CYS QB 25 no 100.0 99.3 1.111 1.118 0.007 12 3 no 0.086 0 0
1 48 SER QB 79 no 100.0 99.1 0.593 0.599 0.005 4 2 no 0.067 0 0
1 49 VAL QG 47 no 100.0 100.0 0.003 0.003 0.000 9 3 no 0.000 0 0
1 50 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 ASN QB 35 no 100.0 99.9 0.173 0.174 0.000 11 6 no 0.014 0 0
1 51 ASN QD 16 no 100.0 100.0 1.689 1.689 0.000 14 4 no 0.014 0 0
1 52 PRO QB 8 no 100.0 100.0 0.004 0.004 0.000 16 4 no 0.000 0 0
1 52 PRO QD 15 no 100.0 100.0 1.214 1.214 0.000 15 9 no 0.000 0 0
1 52 PRO QG 18 no 100.0 100.0 1.138 1.138 0.000 14 5 no 0.012 0 0
1 53 CYS QB 31 no 100.0 99.7 0.309 0.310 0.001 11 3 no 0.032 0 0
1 54 GLY QA 51 no 100.0 90.9 0.009 0.010 0.001 8 1 no 0.096 0 0
1 55 ASN QB 39 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.063 0 0
1 55 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 GLY QA 24 no 100.0 95.6 0.080 0.083 0.004 12 3 no 0.051 0 0
1 58 CYS QB 32 no 100.0 99.6 0.733 0.736 0.003 11 4 no 0.040 0 0
1 59 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 59 LYS QG 45 no 100.0 100.0 0.130 0.130 0.000 9 1 no 0.000 0 0
1 60 ASN QB 19 no 100.0 96.7 0.126 0.130 0.004 14 7 no 0.064 0 0
1 60 ASN QD 14 no 100.0 99.6 1.127 1.131 0.004 15 6 no 0.064 0 0
1 61 VAL QG 1 no 100.0 99.9 21.013 21.028 0.015 34 6 no 0.091 0 0
1 62 ILE QG 36 no 100.0 100.0 1.584 1.584 0.000 10 1 no 0.000 0 0
1 63 GLY QA 44 no 100.0 0.0 0.000 0.006 0.006 9 1 no 0.070 0 0
1 65 PHE QB 3 no 100.0 99.8 1.471 1.474 0.002 24 9 no 0.050 0 0
1 66 GLU QB 28 no 100.0 100.0 0.027 0.027 0.000 11 2 no 0.000 0 0
1 67 CYS QB 62 no 100.0 100.0 0.795 0.795 0.000 6 0 no 0.000 0 0
1 69 CYS QB 13 no 100.0 96.7 0.306 0.316 0.010 15 1 no 0.088 0 0
1 70 GLU QB 50 no 100.0 16.8 0.000 0.001 0.001 8 0 no 0.027 0 0
1 72 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PHE QB 22 no 100.0 58.9 0.122 0.207 0.085 12 0 no 0.237 0 0
1 74 GLU QB 69 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.134 0 0
1 75 PRO QB 43 no 100.0 1.4 0.000 0.015 0.015 9 1 no 0.122 0 0
1 75 PRO QD 27 no 100.0 100.0 0.014 0.014 0.000 11 1 no 0.120 0 0
1 75 PRO QG 53 no 100.0 99.7 0.556 0.557 0.002 8 2 no 0.039 0 0
1 76 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 PRO QB 83 no 100.0 100.0 0.004 0.004 0.000 3 1 no 0.059 0 0
1 78 MET QB 54 no 100.0 100.0 0.004 0.004 0.000 8 5 no 0.000 0 0
1 78 MET QG 38 no 100.0 100.0 0.026 0.026 0.000 10 3 no 0.000 0 0
1 79 MET QB 66 no 100.0 98.5 0.451 0.458 0.007 6 2 no 0.082 0 0
1 79 MET QG 52 no 100.0 99.9 2.876 2.879 0.003 8 2 no 0.036 0 0
1 82 GLU QB 81 no 100.0 100.0 2.118 2.118 0.000 3 0 no 0.000 0 0
stop_
save_
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