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 |
|
|
447095 |
2kom   |
16520 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kom
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.252
_Stereo_assign_list.Total_e_high_states 45.414
_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 29 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 31 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 31 ARG QD 8 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.072 0 0
1 31 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 44 no 90.0 98.6 0.440 0.446 0.006 6 3 no 0.181 0 0
1 32 LEU QD 13 no 100.0 99.7 1.776 1.782 0.006 11 2 no 0.147 0 0
1 33 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ILE QG 57 no 100.0 100.0 1.415 1.415 0.000 4 0 no 0.000 0 0
1 35 GLN QB 41 no 100.0 99.9 1.170 1.171 0.001 6 0 no 0.115 0 0
1 36 LEU QB 15 no 100.0 99.1 1.951 1.969 0.019 10 0 no 0.347 0 0
1 37 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 74 no 100.0 100.0 0.045 0.045 0.000 2 0 no 0.000 0 0
1 43 LEU QB 9 no 90.0 97.2 0.072 0.074 0.002 12 6 no 0.133 0 0
1 43 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 45 PHE QB 7 no 100.0 100.0 0.207 0.207 0.000 12 0 no 0.000 0 0
1 46 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 50 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 51 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 TYR QB 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.041 0 0
1 63 LYS QB 2 no 100.0 94.7 0.734 0.775 0.041 16 0 no 0.275 0 0
1 64 ASN QB 30 no 100.0 99.6 2.639 2.648 0.010 7 0 no 0.105 0 0
1 66 LEU QB 24 no 95.0 100.0 0.006 0.006 0.000 8 0 no 0.000 0 0
1 67 PRO QB 69 no 95.0 100.0 0.012 0.012 0.000 2 0 no 0.192 0 0
1 68 ARG QB 61 no 85.0 81.5 0.134 0.164 0.030 3 0 no 0.217 0 0
1 69 GLY QA 14 no 100.0 100.0 0.040 0.040 0.000 10 0 no 0.017 0 0
1 72 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 73 GLN QB 38 no 85.0 100.0 0.937 0.937 0.000 6 0 no 0.051 0 0
1 73 GLN QG 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 74 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 75 GLY QA 81 no 95.0 83.5 0.074 0.089 0.015 1 0 no 0.491 0 0
1 76 ARG QB 48 no 45.0 99.8 0.026 0.026 0.000 5 0 no 0.023 0 0
1 77 LEU QB 19 no 85.0 90.0 0.023 0.025 0.003 10 4 no 0.087 0 0
1 77 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 81 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QB 29 no 100.0 92.5 0.078 0.084 0.006 7 0 no 0.141 0 0
1 82 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 82 ARG QG 53 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.167 0 0
1 83 LEU QB 12 no 100.0 99.9 0.780 0.780 0.001 11 2 no 0.049 0 0
1 83 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 84 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 85 GLU QB 35 no 100.0 99.6 1.051 1.055 0.004 6 0 no 0.108 0 0
1 86 VAL QG 23 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.154 0 0
1 87 ASN QD 20 no 60.0 98.8 1.047 1.060 0.013 9 2 no 0.208 0 0
1 89 VAL QG 34 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.073 0 0
1 91 LEU QD 17 no 100.0 0.0 0.000 0.011 0.011 10 2 no 0.225 0 0
1 92 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 SER QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 96 GLN QB 32 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.084 0 0
1 96 GLN QE 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 97 GLU QB 43 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.055 0 0
1 97 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLU QB 10 no 100.0 99.6 1.268 1.274 0.006 11 1 no 0.101 0 0
1 98 GLU QG 31 no 95.0 97.4 0.008 0.008 0.000 7 1 no 0.065 0 0
1 99 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 100 VAL QG 1 no 100.0 99.9 19.222 19.237 0.014 25 5 no 0.131 0 0
1 102 LEU QB 18 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.146 0 0
1 102 LEU QD 5 no 100.0 0.0 0.000 0.010 0.010 14 4 no 0.147 0 0
1 103 LEU QB 11 no 100.0 99.1 0.141 0.142 0.001 11 2 no 0.113 0 0
1 103 LEU QD 46 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.060 0 0
1 104 ARG QB 47 no 100.0 100.0 0.265 0.265 0.000 5 0 no 0.000 0 0
1 104 ARG QG 21 no 100.0 99.0 0.143 0.144 0.001 9 3 no 0.097 0 0
1 110 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 112 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.059 0 0
1 113 SER QB 22 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.138 0 0
1 114 LEU QB 4 no 100.0 100.0 0.732 0.732 0.000 14 2 no 0.051 0 0
1 114 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.058 0 0
1 115 LEU QD 45 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.064 0 0
1 116 VAL QG 3 no 100.0 100.0 8.612 8.612 0.000 15 1 no 0.014 0 0
1 118 ARG QB 42 no 65.0 90.2 0.113 0.125 0.012 6 2 no 0.218 0 0
1 118 ARG QD 79 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.149 0 0
1 120 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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