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 |
|
|
412019 |
2b1w   |
6843 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2b1w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3.429
_Stereo_assign_list.Total_e_high_states 51.991
_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 GLU QG 79 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 5 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 PRO QB 63 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.057 0 0
1 7 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 7 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 29 no 10.0 96.8 0.038 0.039 0.001 6 1 no 0.069 0 0
1 12 LEU QD 108 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ASN QD 116 no 100.0 99.8 0.630 0.632 0.001 1 1 no 0.069 0 0
1 16 ARG QB 19 no 80.0 93.1 0.166 0.178 0.012 7 1 no 0.175 0 0
1 16 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 ARG QG 38 no 80.0 99.9 0.125 0.125 0.000 5 1 no 0.039 0 0
1 17 GLU QB 17 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 17 GLU QG 77 no 20.0 95.5 0.048 0.050 0.002 2 0 no 0.111 0 0
1 18 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 28 no 100.0 99.7 1.354 1.358 0.004 6 1 no 0.146 0 0
1 19 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 HIS QB 115 no 100.0 100.0 0.004 0.004 0.000 1 1 no 0.146 0 0
1 24 ARG QB 62 no 10.0 96.4 0.096 0.099 0.004 3 1 no 0.182 0 0
1 25 ASN QB 114 no 80.0 97.8 0.157 0.160 0.004 1 1 no 0.182 0 0
1 27 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 VAL QG 4 no 100.0 99.2 2.467 2.486 0.019 11 2 no 0.270 0 0
1 31 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 32 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ASN QD 59 no 100.0 97.3 0.075 0.077 0.002 3 0 no 0.585 0 1
1 33 LEU QB 8 no 90.0 94.9 0.007 0.007 0.000 9 2 no 0.172 0 0
1 33 LEU QD 24 no 100.0 100.0 0.064 0.064 0.000 7 4 no 0.000 0 0
1 34 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 LEU QD 22 no 100.0 100.0 3.491 3.491 0.000 7 3 no 0.000 0 0
1 35 LYS QB 53 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.079 0 0
1 35 LYS QD 103 no 40.0 99.8 0.537 0.538 0.001 1 0 no 0.085 0 0
1 35 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 35 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 36 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 36 ASN QD 102 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 38 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 38 TYR QD 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 43 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLU QB 36 no 100.0 100.0 0.850 0.850 0.000 5 1 no 0.018 0 0
1 45 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 ILE QG 10 no 100.0 100.0 1.095 1.095 0.000 8 1 no 0.018 0 0
1 47 VAL QG 12 no 10.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 48 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QB 31 no 100.0 100.0 0.008 0.008 0.000 6 2 no 0.136 0 0
1 51 PRO QD 21 no 100.0 100.0 0.009 0.009 0.000 7 3 no 0.000 0 0
1 51 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 PRO QB 50 no 30.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 54 PRO QD 100 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 54 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 LYS QE 55 no 100.0 95.7 1.062 1.109 0.048 3 0 no 0.299 0 0
1 56 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 VAL QG 6 no 90.0 100.0 0.073 0.073 0.000 9 1 no 0.000 0 0
1 58 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QD 97 no 20.0 98.6 0.298 0.302 0.004 1 0 no 0.167 0 0
1 58 ARG QG 83 no 100.0 100.0 0.654 0.654 0.000 2 2 no 0.000 0 0
1 59 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 59 LYS QD 27 no 90.0 98.1 0.675 0.688 0.013 6 1 no 0.183 0 0
1 59 LYS QG 30 no 60.0 93.5 0.074 0.079 0.005 6 2 no 0.131 0 0
1 61 LEU QB 1 no 100.0 98.0 2.286 2.333 0.047 16 6 no 0.310 0 0
1 61 LEU QD 23 no 100.0 100.0 0.002 0.002 0.000 7 4 no 0.133 0 0
1 62 ASP QB 3 no 50.0 96.7 0.205 0.212 0.007 12 2 no 0.131 0 0
1 63 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 LEU QD 9 no 20.0 99.8 0.051 0.051 0.000 9 4 no 0.031 0 0
1 64 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 65 GLN QG 2 no 20.0 100.0 0.014 0.014 0.000 12 2 no 0.000 0 0
1 66 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 LYS QB 7 no 100.0 100.0 0.574 0.574 0.000 9 2 no 0.000 0 0
1 68 GLY QA 14 no 70.0 35.6 0.006 0.016 0.010 8 5 no 0.225 0 0
1 69 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 71 VAL QG 13 no 100.0 100.0 0.010 0.010 0.000 8 3 no 0.225 0 0
1 72 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 GLU QB 33 no 50.0 100.0 0.038 0.038 0.000 5 0 no 0.000 0 0
1 73 GLU QG 42 no 90.0 100.0 0.079 0.079 0.000 4 0 no 0.000 0 0
1 74 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 PHE QE 94 no 100.0 100.0 0.060 0.060 0.000 1 0 no 0.375 0 0
1 75 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 75 PHE QD 93 yes 100.0 100.0 6.368 6.369 0.001 1 0 no 0.091 0 0
1 75 PHE QE 92 no 50.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 76 LEU QB 52 no 100.0 92.9 0.478 0.514 0.037 4 2 no 0.251 0 0
1 76 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 77 TYR QB 49 no 100.0 99.7 1.349 1.354 0.004 4 1 no 0.109 0 0
1 77 TYR QE 91 no 100.0 99.9 15.160 15.172 0.012 1 0 no 0.172 0 0
1 78 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 GLN QG 51 no 80.0 92.7 0.091 0.098 0.007 4 2 no 0.124 0 0
1 82 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 54 no 70.0 9.5 0.000 0.004 0.004 3 0 no 0.203 0 0
1 84 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 86 TYR QD 80 no 60.0 62.9 5.371 8.544 3.172 2 1 yes 3.830 4 4
1 86 TYR QE 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 89 LEU QD 69 no 30.0 100.0 0.100 0.100 0.000 2 0 no 0.000 0 0
1 92 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QD 66 no 10.0 64.9 0.000 0.001 0.000 2 0 no 0.047 0 0
1 95 GLU QG 88 no 100.0 99.7 2.258 2.264 0.006 1 0 no 0.114 0 0
1 96 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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