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 |
|
|
634451 |
6gt7   |
34287 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gt7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_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 0.460
_Stereo_assign_list.Total_e_high_states 276.686
_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 2 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 VAL QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 7 GLU QG 102 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.126 0 0
1 8 LEU QB 59 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.121 0 0
1 8 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 42 no 100.0 100.0 1.745 1.745 0.000 8 0 no 0.033 0 0
1 10 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 58 no 95.0 93.4 0.051 0.055 0.004 6 0 no 0.210 0 0
1 11 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 LEU QD 2 no 100.0 100.0 24.206 24.216 0.010 38 10 no 0.111 0 0
1 13 VAL QG 8 no 100.0 99.9 15.360 15.368 0.008 19 1 no 0.244 0 0
1 14 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 ARG QB 25 no 100.0 99.7 0.393 0.394 0.001 12 2 no 0.082 0 0
1 15 ARG QD 24 no 100.0 99.2 0.833 0.839 0.007 12 2 no 0.108 0 0
1 16 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 75 no 100.0 99.3 0.273 0.275 0.002 3 0 no 0.094 0 0
1 20 PRO QB 19 no 100.0 99.9 5.565 5.569 0.004 13 3 no 0.102 0 0
1 21 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.017 0 0
1 23 LYS QB 30 no 100.0 99.6 2.750 2.760 0.010 11 1 no 0.208 0 0
1 24 ILE QG 35 no 100.0 100.0 3.860 3.860 0.000 9 1 no 0.000 0 0
1 25 LYS QB 29 no 100.0 99.9 2.388 2.390 0.002 11 0 no 0.127 0 0
1 26 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 23 no 100.0 99.5 1.635 1.642 0.007 12 0 no 0.179 0 0
1 27 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ILE QG 22 no 100.0 98.9 0.811 0.820 0.009 12 0 no 0.106 0 0
1 29 CYS QB 72 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.263 0 0
1 31 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 106 no 75.0 99.9 1.010 1.011 0.001 1 1 no 0.096 0 0
1 40 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 93 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.192 0 0
1 43 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 45 LYS QB 44 no 100.0 99.6 1.169 1.173 0.004 8 3 no 0.150 0 0
1 45 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 50 no 100.0 100.0 2.273 2.274 0.001 7 1 no 0.095 0 0
1 47 TYR QB 9 no 100.0 99.3 1.102 1.110 0.008 19 4 no 0.118 0 0
1 49 ASP QB 11 no 100.0 99.8 3.492 3.501 0.009 18 6 no 0.150 0 0
1 50 VAL QG 5 no 100.0 100.0 17.610 17.613 0.003 30 6 no 0.087 0 0
1 53 ASP QB 41 no 70.0 97.3 0.106 0.109 0.003 8 0 no 0.159 0 0
1 54 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QG 89 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
1 56 ARG QG 15 no 100.0 95.4 0.219 0.229 0.011 15 0 no 0.116 0 0
1 57 GLY QA 40 no 100.0 99.2 0.886 0.893 0.007 8 0 no 0.117 0 0
1 58 ASP QB 55 no 80.0 98.0 0.060 0.062 0.001 6 0 no 0.090 0 0
1 59 TRP QB 33 no 100.0 99.9 6.129 6.136 0.007 10 0 no 0.099 0 0
1 60 HIS QB 36 no 100.0 100.0 1.238 1.238 0.000 9 3 no 0.025 0 0
1 61 VAL QG 7 no 100.0 99.9 12.311 12.322 0.010 25 3 no 0.118 0 0
1 62 ILE QG 39 no 100.0 100.0 1.211 1.211 0.000 8 0 no 0.077 0 0
1 63 LEU QB 14 no 100.0 100.0 5.396 5.397 0.001 16 6 no 0.050 0 0
1 63 LEU QD 1 no 100.0 96.1 0.213 0.222 0.009 41 13 no 0.090 0 0
1 64 TYR QD 88 no 100.0 100.0 0.375 0.375 0.000 2 0 no 0.000 0 0
1 64 TYR QE 62 no 100.0 100.0 14.619 14.623 0.004 5 0 no 0.127 0 0
1 65 LEU QB 48 no 100.0 99.8 3.606 3.611 0.005 7 0 no 0.122 0 0
1 65 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 MET QB 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 66 MET QG 38 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.115 0 0
1 67 LYS QB 47 no 100.0 100.0 0.417 0.417 0.000 7 0 no 0.020 0 0
1 67 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 HIS QB 21 no 100.0 100.0 0.707 0.707 0.000 12 0 no 0.000 0 0
1 69 GLY QA 69 no 100.0 99.2 0.673 0.678 0.005 4 0 no 0.118 0 0
1 70 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.023 0 0
1 73 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 PRO QG 68 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.335 0 0
1 75 LYS QB 49 no 100.0 100.0 2.429 2.429 0.000 7 1 no 0.000 0 0
1 75 LYS QG 46 no 100.0 98.2 0.262 0.267 0.005 7 0 no 0.088 0 0
1 77 LEU QD 18 no 5.0 0.0 0.000 0.092 0.092 14 2 no 0.331 0 0
1 78 GLU QB 20 no 100.0 99.5 3.321 3.337 0.016 12 0 no 0.156 0 0
1 78 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 79 LEU QD 16 no 100.0 99.9 0.005 0.005 0.000 14 0 no 0.093 0 0
1 81 PRO QB 32 no 100.0 99.7 1.171 1.174 0.003 10 0 no 0.100 0 0
1 81 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 66 no 100.0 99.8 0.053 0.053 0.000 4 0 no 0.030 0 0
1 87 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 88 GLU QG 65 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.114 0 0
1 95 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PHE QB 31 no 100.0 99.9 3.954 3.957 0.003 11 2 no 0.080 0 0
1 98 PHE QD 26 no 100.0 99.9 23.241 23.266 0.025 12 3 no 0.126 0 0
1 98 PHE QE 37 no 100.0 99.9 11.883 11.890 0.007 9 5 no 0.092 0 0
1 99 VAL QG 6 no 100.0 99.9 23.618 23.643 0.025 26 6 no 0.108 0 0
1 100 ILE QG 43 no 100.0 100.0 3.604 3.605 0.001 8 2 no 0.048 0 0
1 102 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 104 LYS QB 10 no 100.0 99.9 1.170 1.171 0.001 18 0 no 0.050 0 0
1 104 LYS QG 27 no 100.0 97.8 0.854 0.874 0.020 11 0 no 0.153 0 0
1 106 TRP QB 12 no 100.0 99.4 2.269 2.282 0.014 17 3 no 0.128 0 0
1 108 VAL QG 4 no 100.0 100.0 21.587 21.595 0.008 30 3 no 0.085 0 0
1 109 VAL QG 3 no 100.0 99.8 12.995 13.016 0.021 37 8 no 0.124 0 0
1 110 LYS QE 17 no 100.0 99.4 1.374 1.383 0.009 14 2 no 0.118 0 0
1 110 LYS QG 13 no 100.0 99.9 5.037 5.040 0.003 16 2 no 0.064 0 0
1 111 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 TYR QD 74 no 100.0 100.0 18.697 18.697 0.000 4 1 no 0.022 0 0
1 112 TYR QE 104 no 100.0 100.0 4.008 4.008 0.000 2 1 no 0.037 0 0
1 113 LEU QD 51 no 15.0 96.5 0.003 0.003 0.000 7 2 no 0.037 0 0
stop_
save_
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