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 |
|
|
512226 |
2lc5   |
15663 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lc5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.045
_Stereo_assign_list.Total_e_high_states 50.814
_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 GLN QB 27 no 30.0 100.0 0.174 0.174 0.000 6 1 no 0.001 0 0
1 4 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LYS QB 104 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 5 LYS QD 112 no 95.0 100.0 1.028 1.028 0.000 1 0 no 0.000 0 0
1 5 LYS QE 111 no 95.0 100.0 0.993 0.993 0.000 1 0 no 0.000 0 0
1 5 LYS QG 88 no 95.0 100.0 0.665 0.665 0.000 3 1 no 0.001 0 0
1 6 LYS QB 103 no 90.0 100.0 0.037 0.037 0.000 2 0 no 0.001 0 0
1 6 LYS QD 105 no 60.0 100.0 0.485 0.485 0.000 2 1 no 0.001 0 0
1 6 LYS QE 110 no 45.0 100.0 0.136 0.136 0.000 1 0 no 0.000 0 0
1 6 LYS QG 102 no 90.0 100.0 0.248 0.248 0.000 2 0 no 0.000 0 0
1 7 VAL QG 63 no 10.0 100.0 0.022 0.022 0.000 4 0 no 0.000 0 0
1 8 LEU QB 47 no 50.0 100.0 0.495 0.495 0.000 5 1 no 0.048 0 0
1 8 LEU QD 62 no 30.0 99.8 0.008 0.008 0.000 4 0 no 0.016 0 0
1 11 GLU QB 26 no 100.0 100.0 1.033 1.033 0.000 6 1 no 0.000 0 0
1 11 GLU QG 101 no 55.0 100.0 0.272 0.272 0.000 2 0 no 0.000 0 0
1 12 GLU QB 16 no 95.0 100.0 0.004 0.004 0.000 7 0 no 0.004 0 0
1 12 GLU QG 20 no 100.0 100.0 2.021 2.021 0.000 7 2 no 0.027 0 0
1 13 GLN QB 22 no 95.0 100.0 0.038 0.038 0.000 6 0 no 0.006 0 0
1 13 GLN QG 43 no 50.0 100.0 0.071 0.071 0.000 5 0 no 0.008 0 0
1 14 GLN QB 13 no 100.0 100.0 1.633 1.634 0.000 8 2 no 0.062 0 0
1 15 GLU QB 15 no 100.0 100.0 0.622 0.622 0.000 7 0 no 0.037 0 0
1 15 GLU QG 114 no 55.0 100.0 0.145 0.145 0.000 1 1 no 0.000 0 0
1 16 TYR QB 8 no 100.0 100.0 0.924 0.924 0.000 11 5 no 0.054 0 0
1 17 LYS QB 21 no 5.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 17 LYS QD 65 no 100.0 99.9 0.353 0.354 0.000 4 1 no 0.033 0 0
1 17 LYS QE 100 no 100.0 100.0 0.955 0.955 0.000 2 0 no 0.007 0 0
1 17 LYS QG 64 no 95.0 100.0 1.945 1.945 0.000 4 1 no 0.062 0 0
1 18 GLU QB 18 no 100.0 100.0 1.540 1.540 0.000 7 1 no 0.039 0 0
1 20 PHE QB 14 no 85.0 100.0 0.767 0.767 0.000 8 3 no 0.053 0 0
1 21 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QG 84 no 100.0 99.9 0.729 0.730 0.000 3 0 no 0.040 0 0
1 22 LEU QB 42 no 95.0 100.0 0.016 0.016 0.000 5 0 no 0.000 0 0
1 22 LEU QD 46 no 100.0 100.0 4.146 4.146 0.000 5 1 no 0.000 0 0
1 23 PHE QB 7 no 100.0 99.9 0.424 0.424 0.000 11 3 no 0.038 0 0
1 24 ASP QB 25 no 100.0 99.7 0.061 0.061 0.000 6 1 no 0.033 0 0
1 25 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 25 LYS QE 98 no 65.0 100.0 0.811 0.811 0.000 2 0 no 0.000 0 0
1 25 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASN QB 60 no 80.0 100.0 0.044 0.044 0.000 4 0 no 0.008 0 0
1 28 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 6 no 95.0 99.8 1.624 1.627 0.003 11 3 no 0.090 0 0
1 30 LYS QE 87 no 85.0 100.0 0.309 0.309 0.000 3 1 no 0.015 0 0
1 30 LYS QG 49 no 50.0 100.0 0.273 0.273 0.000 5 3 no 0.000 0 0
1 31 LEU QB 24 no 90.0 100.0 0.111 0.111 0.000 6 1 no 0.000 0 0
1 31 LEU QD 1 no 100.0 100.0 2.236 2.237 0.000 16 9 no 0.043 0 0
1 34 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 12 no 100.0 100.0 2.405 2.405 0.000 8 2 no 0.033 0 0
1 36 LEU QB 10 no 95.0 91.6 0.105 0.115 0.010 8 0 no 0.173 0 0
1 36 LEU QD 3 no 100.0 99.9 1.694 1.695 0.001 12 3 no 0.043 0 0
1 37 GLY QA 2 no 100.0 99.9 3.263 3.266 0.003 13 4 no 0.107 0 0
1 39 VAL QG 9 no 100.0 100.0 2.406 2.407 0.000 9 4 no 0.035 0 0
1 40 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 MET QG 30 no 100.0 100.0 0.286 0.286 0.000 6 2 no 0.010 0 0
1 41 ARG QB 41 no 60.0 94.4 0.025 0.027 0.001 5 0 no 0.116 0 0
1 41 ARG QD 108 no 15.0 100.0 0.068 0.068 0.000 1 0 no 0.000 0 0
1 43 LEU QB 40 no 65.0 100.0 0.224 0.224 0.000 5 0 no 0.003 0 0
1 43 LEU QD 23 no 35.0 100.0 0.145 0.145 0.000 6 1 no 0.009 0 0
1 44 GLY QA 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 46 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QB 83 no 70.0 99.2 0.050 0.050 0.000 3 0 no 0.028 0 0
1 47 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 LYS QD 81 no 65.0 100.0 0.078 0.078 0.000 3 0 no 0.002 0 0
1 49 LYS QG 85 no 60.0 100.0 0.978 0.978 0.000 3 1 no 0.004 0 0
1 50 GLN QB 80 no 40.0 100.0 0.047 0.047 0.000 3 0 no 0.000 0 0
1 50 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 LYS QB 79 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.068 0 0
1 51 LYS QG 78 no 5.0 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
1 52 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 53 SER QB 77 no 25.0 99.3 0.000 0.000 0.000 3 0 no 0.006 0 0
1 54 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 57 LYS QB 37 no 50.0 99.9 0.008 0.008 0.000 5 0 no 0.011 0 0
1 57 LYS QD 76 no 60.0 100.0 0.448 0.449 0.000 3 0 no 0.054 0 0
1 57 LYS QE 106 no 65.0 100.0 0.218 0.218 0.000 1 0 no 0.000 0 0
1 58 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.006 0 0
1 59 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.002 0 0
1 60 ASP QB 56 no 25.0 99.5 0.004 0.004 0.000 4 0 no 0.020 0 0
1 61 LYS QB 75 no 100.0 100.0 0.059 0.059 0.000 3 0 no 0.010 0 0
1 61 LYS QE 74 no 70.0 100.0 0.166 0.166 0.000 3 0 no 0.002 0 0
1 61 LYS QG 73 no 5.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 62 ASP QB 55 no 70.0 99.7 0.028 0.029 0.000 4 0 no 0.014 0 0
1 63 ASN QB 34 no 70.0 100.0 0.073 0.073 0.000 5 0 no 0.000 0 0
1 64 SER QB 33 no 100.0 100.0 0.600 0.600 0.000 5 0 no 0.022 0 0
1 65 GLY QA 11 no 100.0 97.1 0.503 0.518 0.015 8 1 no 0.145 0 0
1 66 LYS QB 29 no 100.0 100.0 0.144 0.144 0.000 6 2 no 0.014 0 0
1 66 LYS QE 93 no 85.0 100.0 0.582 0.582 0.000 2 0 no 0.003 0 0
1 66 LYS QG 19 no 80.0 100.0 0.406 0.406 0.000 7 2 no 0.022 0 0
1 67 PHE QB 5 no 100.0 99.9 0.456 0.456 0.000 12 5 no 0.053 0 0
1 68 ASP QB 4 no 95.0 100.0 2.463 2.463 0.000 12 4 no 0.048 0 0
1 69 GLN QB 72 no 15.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 69 GLN QG 48 no 100.0 99.9 2.255 2.256 0.001 5 2 no 0.068 0 0
1 70 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QG 71 no 70.0 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
1 72 PHE QB 17 no 100.0 99.5 0.309 0.310 0.002 7 1 no 0.094 0 0
1 73 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 73 LEU QD 28 no 95.0 100.0 0.963 0.963 0.000 6 2 no 0.054 0 0
1 75 ILE QG 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 76 MET QB 70 no 75.0 92.1 0.008 0.009 0.001 3 0 no 0.050 0 0
1 76 MET QG 44 no 100.0 100.0 1.387 1.387 0.000 5 1 no 0.019 0 0
1 77 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 GLU QB 67 no 15.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 78 GLU QG 66 no 85.0 100.0 0.345 0.345 0.000 3 0 no 0.000 0 0
1 79 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 80 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 81 GLN QB 92 no 40.0 100.0 0.077 0.077 0.000 2 0 no 0.022 0 0
1 81 GLN QG 91 no 55.0 100.0 0.051 0.051 0.000 2 0 no 0.000 0 0
1 82 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 83 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 85 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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