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 |
|
|
649029 |
6lkf   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6lkf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 20
_Stereo_assign_list.Total_e_low_states 0.407
_Stereo_assign_list.Total_e_high_states 27.424
_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 1 MET QB 84 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.056 0 0
1 3 TYR QD 85 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 7 ARG QD 94 no 65.0 99.9 1.014 1.015 0.001 1 0 no 0.086 0 0
1 8 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 89 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 13 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QB 67 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.005 0 0
1 18 ARG QB 83 no 80.0 97.0 0.003 0.003 0.000 3 0 no 0.178 0 0
1 20 ASN QB 70 no 65.0 99.5 0.532 0.534 0.003 6 1 no 0.143 0 0
1 21 LYS QB 91 no 95.0 92.5 0.001 0.001 0.000 2 1 no 0.099 0 0
1 24 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 31 ASP QB 60 no 25.0 93.7 0.052 0.056 0.004 8 2 no 0.159 0 0
1 32 ARG QB 59 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.159 0 0
1 33 LEU QB 72 no 25.0 100.0 0.112 0.112 0.000 6 3 no 0.000 0 0
1 33 LEU QD 6 no 55.0 99.9 0.369 0.369 0.001 21 4 no 0.068 0 0
1 37 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 ASN QB 21 no 85.0 98.0 0.360 0.368 0.007 14 3 no 0.283 0 0
1 39 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 40 LEU QB 5 no 50.0 100.0 0.218 0.218 0.000 22 3 no 0.019 0 0
1 40 LEU QD 32 no 10.0 82.6 0.001 0.001 0.000 11 0 no 0.064 0 0
1 42 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 TRP QB 36 no 100.0 0.1 0.000 0.010 0.010 11 3 no 0.151 0 0
1 45 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 45 LEU QD 1 no 5.0 83.5 0.007 0.009 0.001 28 7 no 0.092 0 0
1 46 SER QB 66 no 15.0 99.6 0.014 0.014 0.000 7 0 no 0.031 0 0
1 50 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 57 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 58 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 59 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 GLU QG 40 no 30.0 99.8 0.107 0.108 0.000 10 0 no 0.062 0 0
1 61 ILE QG 9 no 10.0 100.0 0.019 0.019 0.000 19 3 no 0.000 0 0
1 62 ARG QB 52 no 10.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 62 ARG QG 79 no 95.0 100.0 1.764 1.765 0.000 5 3 no 0.040 0 0
1 63 LEU QD 2 no 75.0 99.6 0.210 0.211 0.001 25 2 no 0.092 0 0
1 64 SER QB 45 no 80.0 99.8 1.027 1.029 0.002 10 2 no 0.104 0 0
1 65 ASN QB 65 no 80.0 99.0 1.001 1.011 0.010 7 0 no 0.235 0 0
1 70 ASN QB 81 no 70.0 97.8 0.137 0.140 0.003 4 0 no 0.208 0 0
1 70 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 LYS QB 75 no 20.0 98.3 0.061 0.062 0.001 5 0 no 0.143 0 0
1 77 ASN QB 64 no 60.0 99.7 0.646 0.648 0.002 7 0 no 0.116 0 0
1 78 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 80 LEU QD 57 no 55.0 99.6 0.183 0.183 0.001 8 1 no 0.103 0 0
1 81 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 82 VAL QG 4 no 100.0 99.5 0.871 0.876 0.005 24 6 no 0.156 0 0
1 83 ASN QB 42 no 35.0 99.9 0.119 0.119 0.000 10 1 no 0.032 0 0
1 84 ILE QG 23 no 15.0 2.0 0.000 0.001 0.001 13 1 no 0.058 0 0
1 85 LYS QB 46 no 100.0 100.0 2.449 2.449 0.000 9 0 no 0.034 0 0
1 87 SER QB 10 no 10.0 100.0 0.018 0.018 0.000 18 3 no 0.000 0 0
1 89 LEU QD 16 no 50.0 99.1 0.062 0.063 0.001 15 2 no 0.091 0 0
1 90 ASN QB 28 no 10.0 99.0 0.020 0.020 0.000 12 1 no 0.062 0 0
1 92 VAL QG 3 no 15.0 15.3 0.001 0.009 0.008 25 3 no 0.204 0 0
1 93 ASP QB 35 no 5.0 34.7 0.004 0.011 0.007 11 3 no 0.204 0 0
1 94 ILE QG 73 no 75.0 100.0 0.215 0.215 0.000 5 0 no 0.011 0 0
1 95 ILE QG 20 no 30.0 97.7 0.160 0.164 0.004 14 3 no 0.199 0 0
1 96 GLU QB 47 no 45.0 98.1 0.336 0.342 0.006 9 1 no 0.214 0 0
1 97 ASN QB 77 no 10.0 94.0 0.047 0.050 0.003 5 1 no 0.168 0 0
1 98 LYS QB 56 no 80.0 98.9 0.645 0.653 0.007 8 1 no 0.206 0 0
1 99 LEU QB 12 no 90.0 99.1 0.966 0.975 0.009 17 3 no 0.199 0 0
1 99 LEU QD 25 no 35.0 64.4 0.004 0.006 0.002 13 2 no 0.185 0 0
1 100 ASP QB 44 no 15.0 83.5 0.038 0.045 0.007 10 2 no 0.156 0 0
1 101 LYS QB 11 no 95.0 99.3 0.808 0.814 0.006 18 7 no 0.199 0 0
1 101 LYS QG 15 no 100.0 96.7 0.904 0.935 0.031 16 5 no 0.217 0 0
1 102 ILE QG 49 no 65.0 98.2 0.103 0.105 0.002 9 2 no 0.186 0 0
1 103 ILE QG 17 no 30.0 100.0 0.052 0.052 0.000 14 0 no 0.000 0 0
1 104 GLU QB 30 no 5.0 100.0 0.016 0.016 0.000 12 2 no 0.000 0 0
1 104 GLU QG 34 no 5.0 96.0 0.010 0.010 0.000 11 2 no 0.090 0 0
1 105 LYS QB 55 no 40.0 86.4 0.092 0.107 0.015 8 1 no 0.170 0 0
1 106 ILE QG 8 no 100.0 92.8 0.631 0.680 0.049 19 1 no 0.347 0 0
1 108 LYS QB 41 no 95.0 98.4 0.132 0.134 0.002 10 1 no 0.189 0 0
1 109 LEU QB 14 no 100.0 93.1 0.453 0.486 0.034 16 4 no 0.325 0 0
1 109 LEU QD 78 no 20.0 96.7 0.019 0.020 0.001 5 2 no 0.065 0 0
1 110 ASP QB 24 no 100.0 100.0 2.123 2.124 0.001 13 2 no 0.097 0 0
1 111 LEU QD 29 no 40.0 97.8 0.021 0.021 0.000 12 2 no 0.090 0 0
1 113 LYS QB 13 no 80.0 96.2 0.348 0.362 0.014 16 4 no 0.222 0 0
1 114 TYR QB 22 no 55.0 89.8 0.323 0.360 0.037 14 5 no 0.222 0 0
1 117 ILE QG 7 no 100.0 97.6 1.488 1.524 0.036 20 2 no 0.341 0 0
1 118 ASN QB 19 no 100.0 97.3 2.094 2.153 0.058 14 3 no 0.341 0 0
1 118 ASN QD 86 no 90.0 99.9 0.700 0.701 0.000 3 2 no 0.053 0 0
1 121 ASN QB 68 no 55.0 99.0 0.116 0.117 0.001 7 1 no 0.135 0 0
1 122 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 122 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 124 HIS QB 54 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.031 0 0
1 125 ASP QB 50 no 15.0 99.9 0.025 0.025 0.000 9 3 no 0.018 0 0
1 126 ILE QG 33 no 100.0 98.9 0.698 0.705 0.008 11 1 no 0.183 0 0
1 130 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 132 GLY QA 62 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.075 0 0
1 133 PHE QB 80 no 50.0 100.0 0.307 0.307 0.000 4 0 no 0.009 0 0
1 136 LYS QB 61 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.065 0 0
1 137 LYS QB 31 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.025 0 0
1 139 VAL QG 18 no 85.0 100.0 1.639 1.639 0.000 14 3 no 0.018 0 0
1 140 ILE QG 38 no 35.0 99.8 0.116 0.116 0.000 10 0 no 0.066 0 0
stop_
save_
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