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 |
|
|
494907 |
2l5q   |
17280 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l5q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.598
_Stereo_assign_list.Total_e_high_states 68.898
_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 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 30 no 100.0 99.6 0.650 0.653 0.003 10 0 no 0.159 0 0
1 6 LEU QB 71 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.134 0 0
1 6 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 GLY QA 89 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.127 0 0
1 14 LEU QD 3 no 100.0 99.5 6.095 6.124 0.028 45 6 no 0.297 0 0
1 15 TYR QB 27 no 100.0 100.0 1.292 1.292 0.000 12 2 no 0.041 0 0
1 16 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QG 22 no 100.0 98.6 0.404 0.409 0.006 15 0 no 0.122 0 0
1 17 LEU QD 6 no 90.0 99.2 4.308 4.343 0.035 39 9 no 0.297 0 0
1 19 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 20 GLN QE 53 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 23 ASN QB 88 no 0.0 0.0 0.000 0.019 0.019 2 0 no 0.243 0 0
1 24 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 24 MET QG 38 no 0.0 0.0 0.000 0.010 0.010 8 0 no 0.220 0 0
1 25 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QD 11 no 60.0 92.3 0.707 0.766 0.059 27 5 no 0.323 0 0
1 26 ILE QG 28 no 100.0 100.0 1.077 1.077 0.000 11 2 no 0.016 0 0
1 27 VAL QG 12 no 100.0 100.0 4.757 4.757 0.000 24 4 no 0.000 0 0
1 30 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ASP QB 65 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
1 35 LYS QB 20 no 100.0 99.0 2.582 2.608 0.026 17 4 no 0.266 0 0
1 35 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.037 0 0
1 36 ARG QB 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.157 0 0
1 37 VAL QG 7 no 100.0 99.0 2.382 2.405 0.023 38 8 no 0.266 0 0
1 38 PRO QB 64 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.229 0 0
1 43 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 VAL QG 14 no 100.0 99.9 2.881 2.883 0.001 20 0 no 0.091 0 0
1 46 ILE QG 33 no 100.0 99.5 0.461 0.463 0.002 9 1 no 0.150 0 0
1 47 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 LEU QB 21 no 100.0 99.9 2.080 2.083 0.003 16 2 no 0.169 0 0
1 48 LEU QD 9 no 0.0 0.0 0.000 0.017 0.017 32 6 no 0.278 0 0
1 50 ASP QB 23 no 95.0 99.9 1.897 1.900 0.002 14 1 no 0.150 0 0
1 53 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 VAL QG 13 no 65.0 93.7 1.133 1.209 0.076 23 4 no 0.375 0 0
1 61 PRO QB 25 no 100.0 98.9 0.479 0.484 0.006 13 2 no 0.177 0 0
1 61 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.063 0 0
1 61 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 62 LEU QB 15 no 100.0 99.0 1.107 1.118 0.011 20 4 no 0.179 0 0
1 62 LEU QD 2 no 100.0 99.5 6.947 6.982 0.035 46 12 no 0.319 0 0
1 64 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QD 5 no 90.0 98.3 2.217 2.256 0.038 42 8 no 0.286 0 0
1 67 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 32 no 0.0 0.0 0.000 0.007 0.007 10 4 no 0.233 0 0
1 69 VAL QG 8 no 100.0 99.9 4.978 4.982 0.003 33 3 no 0.167 0 0
1 71 LYS QB 72 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.114 0 0
1 74 ASN QB 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.168 0 0
1 74 ASN QD 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 75 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 19 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.095 0 0
1 81 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 TYR QB 36 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.131 0 0
1 83 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QG 78 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.194 0 0
1 94 PHE QB 24 no 100.0 98.8 0.428 0.433 0.005 13 0 no 0.192 0 0
1 97 VAL QG 10 no 100.0 99.9 1.989 1.991 0.002 32 7 no 0.114 0 0
1 98 LEU QD 35 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.150 0 0
1 99 PRO QD 54 no 100.0 100.0 1.416 1.417 0.000 5 0 no 0.050 0 0
1 100 ASN QD 29 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.220 0 0
1 101 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 113 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 LEU QB 17 no 100.0 99.6 2.889 2.900 0.011 18 2 no 0.302 0 0
1 114 LEU QD 1 no 100.0 99.3 11.030 11.102 0.072 47 6 no 0.364 0 0
1 115 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 119 ASN QD 43 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.160 0 0
1 122 VAL QG 4 no 100.0 99.6 2.020 2.027 0.007 43 6 no 0.165 0 0
1 123 ASN QB 16 no 60.0 91.6 0.093 0.102 0.009 19 6 no 0.231 0 0
1 123 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.043 0 0
1 124 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 125 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLU QB 34 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.313 0 0
1 128 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 129 PHE QB 68 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.286 0 0
1 130 VAL QG 18 no 100.0 0.0 0.000 0.013 0.013 18 4 no 0.347 0 0
1 133 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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