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 |
|
|
471647 |
2kva   |
16772 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kva
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.559
_Stereo_assign_list.Total_e_high_states 25.308
_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 9 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QG 24 no 50.0 99.4 0.218 0.219 0.001 7 1 no 0.112 0 0
1 11 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PHE QB 32 no 100.0 100.0 1.027 1.028 0.000 6 0 no 0.054 0 0
1 19 ASP QB 6 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.183 0 0
1 24 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 26 PHE QB 31 no 85.0 98.8 0.077 0.077 0.001 6 0 no 0.104 0 0
1 27 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 92 no 100.0 100.0 0.039 0.039 0.000 1 0 no 0.000 0 0
1 30 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 30 PRO QD 44 no 45.0 100.0 0.014 0.014 0.000 5 0 no 0.000 0 0
1 31 LEU QB 43 no 100.0 98.7 0.609 0.617 0.008 5 0 no 0.156 0 0
1 33 LYS QB 1 no 100.0 99.8 0.840 0.842 0.002 16 2 no 0.086 0 0
1 33 LYS QG 9 no 100.0 99.8 3.013 3.018 0.005 10 1 no 0.094 0 0
1 37 TYR QB 12 no 15.0 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0
1 38 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 LYS QE 36 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.076 0 0
1 38 LYS QG 84 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.094 0 0
1 40 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 TYR QB 42 no 95.0 100.0 0.122 0.122 0.000 5 0 no 0.000 0 0
1 45 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 46 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 HIS QB 30 no 100.0 100.0 0.420 0.420 0.000 6 0 no 0.000 0 0
1 49 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 CYS QB 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 52 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 53 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 55 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PRO QB 35 no 10.0 100.0 0.013 0.013 0.000 6 2 no 0.000 0 0
1 60 PRO QD 57 no 80.0 44.6 0.001 0.002 0.001 3 1 no 0.089 0 0
1 61 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 GLY QA 4 no 50.0 0.9 0.002 0.244 0.242 15 4 yes 0.738 0 11
1 66 CYS QB 16 no 100.0 99.6 0.763 0.765 0.003 8 0 no 0.077 0 0
1 67 GLN QB 3 no 100.0 99.9 2.708 2.711 0.002 15 3 no 0.092 0 0
1 70 ARG QB 25 no 100.0 100.0 0.923 0.923 0.000 7 2 no 0.002 0 0
1 70 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.065 0 0
1 72 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 2 no 100.0 99.7 0.051 0.051 0.000 15 0 no 0.044 0 0
1 74 LYS QE 75 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.217 0 0
1 74 LYS QG 41 no 100.0 95.6 0.149 0.156 0.007 5 0 no 0.140 0 0
1 75 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 76 TRP QB 21 no 100.0 100.0 3.622 3.623 0.001 8 1 no 0.059 0 0
1 77 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 79 GLY QA 20 no 100.0 100.0 1.443 1.443 0.000 8 1 no 0.000 0 0
1 81 SER QB 5 no 50.0 60.8 0.370 0.609 0.239 13 4 no 0.096 0 0
1 82 ASN QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 84 LYS QD 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0
1 85 LEU QB 15 no 100.0 99.9 2.308 2.310 0.002 8 0 no 0.083 0 0
1 87 TYR QB 23 no 85.0 99.6 0.327 0.329 0.001 7 1 no 0.112 0 0
1 88 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLY QA 56 no 100.0 100.0 0.044 0.044 0.000 3 0 no 0.000 0 0
1 91 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLN QG 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 94 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 TYR QB 19 no 55.0 98.6 0.003 0.003 0.000 8 1 no 0.018 0 0
1 97 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 40 no 35.0 65.8 0.007 0.011 0.004 5 0 no 0.126 0 0
1 101 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 TYR QB 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 106 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 109 PRO QB 39 no 100.0 99.9 2.193 2.194 0.002 5 0 no 0.074 0 0
1 109 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 116 PHE QB 14 no 85.0 100.0 0.336 0.336 0.000 8 0 no 0.029 0 0
1 117 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 CYS QB 26 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.162 0 0
1 125 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 127 PRO QD 11 no 100.0 100.0 0.836 0.836 0.000 9 0 no 0.000 0 0
1 128 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.015 0 0
1 134 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 TYR QB 13 no 20.0 99.8 0.013 0.013 0.000 8 0 no 0.020 0 0
1 138 ASN QB 10 no 85.0 97.2 0.213 0.219 0.006 10 2 no 0.208 0 0
1 139 PHE QB 7 no 100.0 99.8 1.300 1.303 0.002 11 3 no 0.104 0 0
1 141 TRP QB 8 no 100.0 100.0 0.740 0.740 0.000 10 0 no 0.000 0 0
1 142 TYR QB 60 no 80.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 144 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 145 TYR QB 38 no 70.0 96.3 0.000 0.000 0.000 5 0 no 0.016 0 0
1 147 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
stop_
save_
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