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 |
|
|
518774 |
2l6m   |
17315 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.576
_Stereo_assign_list.Total_e_high_states 203.981
_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 25 ILE QG 71 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 27 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.031 0 0
1 28 LYS QG 35 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.079 0 0
1 29 VAL QG 16 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.056 0 0
1 30 TYR QB 37 no 100.0 99.8 2.349 2.353 0.004 11 1 no 0.089 0 0
1 31 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.064 0 0
1 31 GLN QG 17 no 100.0 100.0 0.732 0.732 0.000 16 3 no 0.045 0 0
1 32 LEU QB 27 no 100.0 99.6 3.614 3.628 0.014 14 6 no 0.165 0 0
1 32 LEU QD 3 no 100.0 100.0 32.255 32.259 0.004 39 17 no 0.068 0 0
1 33 LEU QB 26 no 100.0 100.0 0.475 0.475 0.000 14 6 no 0.000 0 0
1 33 LEU QD 7 no 5.0 0.0 0.000 0.008 0.008 28 14 no 0.216 0 0
1 34 LYS QG 66 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.148 0 0
1 35 ASP QB 65 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.139 0 0
1 36 GLN QB 36 no 100.0 99.1 3.252 3.283 0.031 12 4 no 0.192 0 0
1 36 GLN QE 19 no 100.0 97.7 1.297 1.328 0.031 16 11 no 0.192 0 0
1 36 GLN QG 8 no 100.0 98.3 2.375 2.417 0.042 27 8 no 0.260 0 0
1 37 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 CYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QG 93 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.140 0 0
1 40 ASP QB 23 no 100.0 99.9 3.304 3.308 0.004 14 0 no 0.126 0 0
1 41 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LYS QB 53 no 100.0 99.9 1.940 1.941 0.001 9 0 no 0.117 0 0
1 45 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 47 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QB 24 no 100.0 99.9 5.168 5.173 0.004 14 1 no 0.117 0 0
1 48 GLU QG 47 no 100.0 99.4 1.187 1.194 0.007 10 0 no 0.161 0 0
1 49 GLU QB 34 no 100.0 99.4 0.715 0.719 0.005 12 2 no 0.184 0 0
1 50 VAL QG 46 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.141 0 0
1 57 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 58 LEU QD 88 no 100.0 0.0 0.000 0.030 0.030 4 2 no 0.271 0 0
1 59 ASN QB 30 no 100.0 97.9 1.657 1.692 0.035 13 4 no 0.271 0 0
1 59 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.017 0 0
1 61 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 81 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.327 0 0
1 64 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LEU QD 51 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.120 0 0
1 66 LYS QB 28 no 100.0 99.9 2.746 2.750 0.003 13 0 no 0.099 0 0
1 66 LYS QG 29 no 100.0 99.9 1.882 1.884 0.002 13 2 no 0.184 0 0
1 67 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 68 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLY QA 55 no 100.0 99.5 0.531 0.533 0.003 8 1 no 0.117 0 0
1 70 PHE QB 52 no 100.0 99.9 0.715 0.716 0.000 9 0 no 0.073 0 0
1 71 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 72 PHE QB 6 no 100.0 99.6 2.323 2.333 0.010 30 5 no 0.111 0 0
1 73 PHE QB 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 74 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 74 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.049 0 0
1 75 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASN QD 67 no 100.0 99.3 2.950 2.970 0.019 6 1 no 0.215 0 0
1 78 ILE QG 54 no 100.0 99.5 2.345 2.357 0.012 8 0 no 0.141 0 0
1 79 VAL QG 1 no 100.0 99.9 42.947 42.976 0.029 54 11 no 0.166 0 0
1 81 TYR QB 22 no 100.0 100.0 2.471 2.472 0.001 14 0 no 0.053 0 0
1 82 GLY QA 33 no 100.0 100.0 0.880 0.880 0.000 12 0 no 0.004 0 0
1 83 LYS QG 44 no 0.0 0.0 0.000 0.003 0.003 10 0 no 0.149 0 0
1 87 VAL QG 9 no 100.0 0.0 0.000 0.033 0.033 24 0 no 0.270 0 0
1 89 ASN QB 15 no 100.0 99.8 3.451 3.458 0.007 16 0 no 0.144 0 0
1 91 LYS QB 43 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.247 0 0
1 91 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.038 0 0
1 94 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 95 LYS QB 32 no 100.0 100.0 1.512 1.512 0.000 12 0 no 0.016 0 0
1 96 GLN QB 61 no 100.0 100.0 2.070 2.071 0.001 7 0 no 0.078 0 0
1 96 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 97 ARG QD 41 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.088 0 0
1 97 ARG QG 40 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.085 0 0
1 98 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 LEU QD 5 no 85.0 0.0 0.000 0.008 0.008 34 6 no 0.130 0 0
1 99 LEU QB 12 no 100.0 99.9 1.146 1.147 0.001 19 4 no 0.067 0 0
1 99 LEU QD 25 no 100.0 0.0 0.000 0.004 0.004 14 6 no 0.136 0 0
1 100 LYS QB 20 no 100.0 100.0 1.882 1.882 0.000 15 2 no 0.019 0 0
1 100 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 101 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 LEU QD 14 no 100.0 0.0 0.000 0.013 0.013 18 6 no 0.208 0 0
1 102 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 102 LEU QD 4 no 100.0 99.8 16.137 16.172 0.035 34 6 no 0.164 0 0
1 103 GLU QG 13 no 100.0 99.9 1.571 1.572 0.001 19 6 no 0.098 0 0
1 104 ASP QB 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 105 LYS QD 87 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.079 0 0
1 105 LYS QG 39 no 100.0 99.9 7.445 7.454 0.009 10 0 no 0.136 0 0
1 106 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 107 ASN QB 21 no 100.0 99.8 2.568 2.574 0.006 15 5 no 0.102 0 0
1 108 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 108 LEU QD 10 no 100.0 99.9 6.855 6.861 0.006 24 10 no 0.102 0 0
1 109 LEU QB 11 no 100.0 97.8 1.058 1.082 0.023 21 10 no 0.210 0 0
1 109 LEU QD 18 no 100.0 0.0 0.000 0.003 0.003 16 10 no 0.060 0 0
1 110 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 110 LEU QD 2 no 100.0 99.9 35.801 35.834 0.033 46 16 no 0.195 0 0
1 111 TYR QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.041 0 0
1 112 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 114 ASN QD 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.121 0 0
1 116 LYS QB 31 no 100.0 99.7 1.006 1.009 0.003 12 0 no 0.080 0 0
1 116 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 117 PHE QB 73 no 100.0 100.0 0.327 0.327 0.000 5 0 no 0.024 0 0
1 119 LYS QB 60 no 95.0 95.8 0.464 0.485 0.021 7 0 no 0.310 0 0
stop_
save_
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