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 |
|
|
447964 |
2kt7   |
16686 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kt7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.712
_Stereo_assign_list.Total_e_high_states 170.937
_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 ASN QB 58 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.126 0 0
1 5 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 6 PHE QB 34 no 95.0 100.0 1.746 1.747 0.000 12 0 no 0.055 0 0
1 8 VAL QG 1 no 100.0 100.0 32.905 32.910 0.004 61 17 no 0.105 0 0
1 9 LYS QD 28 no 0.0 0.0 0.000 0.027 0.027 14 2 no 0.326 0 0
1 9 LYS QE 30 no 70.0 95.8 0.188 0.197 0.008 13 4 no 0.181 0 0
1 9 LYS QG 29 no 80.0 99.4 0.463 0.466 0.003 14 4 no 0.173 0 0
1 10 VAL QG 5 no 100.0 100.0 29.036 29.042 0.005 39 16 no 0.105 0 0
1 11 GLU QB 24 no 30.0 93.1 0.013 0.014 0.001 16 4 no 0.063 0 0
1 11 GLU QG 13 no 100.0 99.6 0.964 0.968 0.004 22 10 no 0.181 0 0
1 12 TYR QB 19 no 90.0 99.9 0.185 0.185 0.000 17 1 no 0.035 0 0
1 13 VAL QG 2 no 100.0 99.5 22.515 22.622 0.106 52 11 no 0.376 0 0
1 14 ASP QB 44 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.173 0 0
1 16 ASP QB 46 no 95.0 95.4 0.056 0.059 0.003 10 1 no 0.207 0 0
1 17 GLY QA 37 no 100.0 99.5 1.480 1.487 0.007 12 5 no 0.207 0 0
1 19 GLU QG 17 no 90.0 61.8 0.093 0.151 0.058 19 2 no 0.376 0 0
1 22 PRO QB 68 no 70.0 42.0 0.014 0.033 0.019 5 0 no 0.242 0 0
1 22 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PRO QG 90 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.161 0 0
1 24 ASP QB 16 no 100.0 99.8 1.903 1.907 0.004 20 5 no 0.151 0 0
1 26 LEU QB 8 no 100.0 99.8 0.831 0.832 0.001 27 9 no 0.097 0 0
1 26 LEU QD 6 no 100.0 100.0 8.903 8.903 0.000 34 11 no 0.035 0 0
1 28 ASP QB 26 no 100.0 99.2 0.410 0.413 0.003 15 2 no 0.104 0 0
1 29 TYR QB 45 no 100.0 100.0 0.057 0.057 0.000 10 1 no 0.004 0 0
1 31 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.021 0 0
1 32 VAL QG 18 no 100.0 99.9 14.009 14.028 0.018 17 0 no 0.158 0 0
1 33 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.021 0 0
1 35 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 35 PRO QD 23 no 100.0 99.9 2.387 2.389 0.002 16 4 no 0.084 0 0
1 35 PRO QG 27 no 100.0 100.0 1.733 1.734 0.000 15 4 no 0.054 0 0
1 36 LYS QB 10 no 100.0 99.9 1.959 1.960 0.001 24 7 no 0.082 0 0
1 36 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 36 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 ASP QB 61 no 95.0 63.7 0.020 0.031 0.011 8 2 no 0.350 0 0
1 38 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 49 no 100.0 100.0 0.303 0.303 0.000 9 0 no 0.000 0 0
1 41 TYR QB 14 no 100.0 100.0 1.611 1.612 0.000 21 0 no 0.052 0 0
1 42 LYS QB 9 no 90.0 98.5 0.307 0.312 0.005 24 6 no 0.123 0 0
1 42 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 42 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 43 LEU QB 20 no 100.0 100.0 1.614 1.614 0.001 17 3 no 0.057 0 0
1 43 LEU QD 4 no 100.0 100.0 14.488 14.494 0.006 46 18 no 0.154 0 0
1 44 ARG QB 33 no 100.0 99.1 0.159 0.161 0.001 12 0 no 0.104 0 0
1 44 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 46 ILE QG 35 no 15.0 25.8 0.002 0.009 0.007 12 4 no 0.202 0 0
1 47 PRO QB 50 no 100.0 100.0 0.705 0.705 0.000 9 2 no 0.071 0 0
1 47 PRO QD 7 no 100.0 99.2 1.244 1.254 0.010 28 6 no 0.202 0 0
1 47 PRO QG 22 no 100.0 100.0 1.922 1.922 0.000 16 2 no 0.000 0 0
1 49 ASN QB 41 no 80.0 100.0 0.594 0.594 0.000 11 2 no 0.052 0 0
1 49 ASN QD 42 no 65.0 99.2 0.227 0.229 0.002 11 3 no 0.120 0 0
1 53 ASN QB 77 no 85.0 97.1 0.115 0.118 0.003 4 0 no 0.136 0 0
1 53 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 12 no 100.0 100.0 2.279 2.280 0.000 22 5 no 0.058 0 0
1 56 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 58 GLY QA 76 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.125 0 0
1 59 ILE QG 21 no 55.0 99.9 0.039 0.039 0.000 17 6 no 0.025 0 0
1 60 ILE QG 40 no 5.0 99.7 0.145 0.145 0.000 11 0 no 0.040 0 0
1 61 VAL QG 3 no 100.0 100.0 18.001 18.001 0.000 50 16 no 0.029 0 0
1 63 TYR QB 15 no 85.0 99.3 0.078 0.078 0.001 21 7 no 0.056 0 0
1 64 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 TYR QB 32 no 100.0 67.4 0.008 0.012 0.004 12 0 no 0.112 0 0
1 66 ASP QB 59 no 100.0 0.0 0.000 0.008 0.008 8 2 no 0.108 0 0
1 67 LYS QD 53 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.146 0 0
1 67 LYS QG 52 no 0.0 0.0 0.000 0.010 0.010 8 0 no 0.187 0 0
1 68 ILE QG 11 no 95.0 99.6 0.523 0.526 0.002 23 4 no 0.109 0 0
1 69 ILE QG 74 no 45.0 95.4 0.100 0.105 0.005 4 0 no 0.189 0 0
1 70 ASP QB 43 no 90.0 84.0 0.124 0.148 0.024 10 0 no 0.429 0 0
1 71 VAL QG 25 no 35.0 82.0 0.284 0.346 0.062 15 0 no 0.496 0 0
1 73 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 79 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 31 no 65.0 86.1 0.149 0.173 0.024 12 0 no 0.278 0 0
1 82 LEU QB 69 no 55.0 97.7 0.113 0.116 0.003 5 4 no 0.195 0 0
1 82 LEU QD 51 no 50.0 98.2 1.299 1.323 0.024 9 3 no 0.252 0 0
1 83 PRO QD 38 no 75.0 99.9 0.233 0.233 0.000 12 7 no 0.051 0 0
1 86 GLU QG 71 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.243 0 0
1 87 ILE QG 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 88 ILE QG 84 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 89 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 91 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 VAL QG 67 no 50.0 89.5 1.682 1.879 0.197 5 0 yes 1.971 1 1
1 95 LEU QD 66 no 20.0 65.5 0.001 0.001 0.000 5 0 no 0.083 0 0
1 96 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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