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 |
|
|
447798 |
2krk   |
16640 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2krk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_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 0.043
_Stereo_assign_list.Total_e_high_states 161.565
_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 11 PRO QB 77 no 80.0 100.0 0.261 0.261 0.000 7 1 no 0.012 0 0
1 11 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QG 90 no 50.0 100.0 0.573 0.573 0.000 6 3 no 0.035 0 0
1 12 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 GLU QG 42 no 60.0 98.7 0.240 0.243 0.003 14 1 no 0.254 0 0
1 14 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QB 30 no 100.0 100.0 0.263 0.263 0.000 17 6 no 0.006 0 0
1 16 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LEU QB 31 no 30.0 99.5 0.007 0.007 0.000 17 7 no 0.020 0 0
1 17 LEU QD 1 no 100.0 100.0 12.199 12.203 0.004 63 32 no 0.104 0 0
1 18 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 19 ILE QG 27 no 100.0 100.0 0.465 0.465 0.000 17 0 no 0.008 0 0
1 20 LEU QB 12 no 100.0 100.0 0.420 0.420 0.000 26 18 no 0.000 0 0
1 20 LEU QD 2 no 100.0 99.9 8.695 8.704 0.009 60 20 no 0.116 0 0
1 21 LYS QB 16 no 60.0 100.0 0.031 0.031 0.000 22 9 no 0.000 0 0
1 21 LYS QD 33 no 100.0 99.7 0.678 0.680 0.002 17 9 no 0.104 0 0
1 21 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.081 0 0
1 21 LYS QG 21 no 95.0 100.0 0.068 0.068 0.000 19 8 no 0.000 0 0
1 22 ILE QG 39 no 5.0 100.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 23 HIS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.019 0 0
1 25 ARG QB 82 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.087 0 0
1 25 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.077 0 0
1 25 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 26 LYS QB 73 no 90.0 100.0 0.118 0.118 0.000 8 2 no 0.000 0 0
1 26 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.044 0 0
1 26 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 MET QG 54 no 100.0 100.0 0.588 0.588 0.000 12 4 no 0.000 0 0
1 28 ASN QB 15 no 95.0 100.0 0.060 0.060 0.000 22 9 no 0.016 0 0
1 28 ASN QD 41 no 90.0 99.7 0.196 0.196 0.001 15 7 no 0.054 0 0
1 29 LEU QB 20 no 60.0 99.9 0.095 0.095 0.000 19 4 no 0.029 0 0
1 29 LEU QD 6 no 100.0 100.0 10.256 10.256 0.000 53 20 no 0.032 0 0
1 31 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 ILE QG 11 no 100.0 100.0 1.573 1.574 0.001 31 7 no 0.055 0 0
1 34 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.065 0 0
1 34 ASN QD 38 no 45.0 99.9 0.013 0.013 0.000 16 10 no 0.018 0 0
1 35 LEU QB 22 no 100.0 100.0 1.277 1.277 0.000 19 14 no 0.036 0 0
1 35 LEU QD 5 no 100.0 100.0 21.484 21.485 0.000 58 27 no 0.053 0 0
1 36 ARG QB 32 no 65.0 100.0 0.072 0.072 0.000 17 8 no 0.000 0 0
1 36 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 36 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 37 LYS QB 18 no 100.0 99.3 1.045 1.052 0.007 20 9 no 0.137 0 0
1 37 LYS QD 49 no 100.0 99.9 2.150 2.152 0.002 13 7 no 0.091 0 0
1 37 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 LYS QG 26 no 95.0 100.0 1.448 1.448 0.000 18 8 no 0.018 0 0
1 38 ILE QG 14 no 100.0 100.0 0.642 0.642 0.000 23 11 no 0.000 0 0
1 40 GLU QB 66 no 100.0 100.0 0.354 0.354 0.000 9 1 no 0.017 0 0
1 40 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LEU QB 19 no 100.0 100.0 0.322 0.322 0.000 20 10 no 0.020 0 0
1 41 LEU QD 10 no 100.0 100.0 13.693 13.693 0.000 32 14 no 0.000 0 0
1 42 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.021 0 0
1 42 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.015 0 0
1 43 PRO QD 69 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.095 0 0
1 43 PRO QG 121 no 15.0 100.0 0.053 0.053 0.000 1 0 no 0.008 0 0
1 44 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 47 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.030 0 0
1 49 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 49 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.055 0 0
1 50 VAL QG 9 no 100.0 100.0 6.487 6.488 0.001 45 10 no 0.134 0 0
1 51 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QE 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 GLY QA 60 no 60.0 100.0 0.019 0.019 0.000 11 3 no 0.006 0 0
1 53 VAL QG 3 no 100.0 100.0 10.411 10.411 0.000 58 15 no 0.038 0 0
1 54 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 56 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 56 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 58 GLY QA 29 no 50.0 98.4 0.010 0.011 0.000 17 3 no 0.042 0 0
1 59 MET QB 62 no 100.0 99.9 0.932 0.934 0.001 10 1 no 0.081 0 0
1 59 MET QG 28 no 80.0 100.0 0.184 0.184 0.000 17 3 no 0.000 0 0
1 60 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QB 25 no 100.0 100.0 3.143 3.143 0.000 18 6 no 0.000 0 0
1 62 LEU QD 36 no 100.0 100.0 5.878 5.878 0.000 16 4 no 0.000 0 0
1 63 ARG QB 55 no 100.0 100.0 0.127 0.127 0.000 12 5 no 0.000 0 0
1 63 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 63 ARG QG 58 no 50.0 99.6 0.016 0.016 0.000 11 0 no 0.030 0 0
1 64 GLU QB 44 no 100.0 100.0 1.654 1.654 0.000 14 2 no 0.046 0 0
1 64 GLU QG 48 no 95.0 99.0 0.101 0.102 0.001 13 2 no 0.097 0 0
1 65 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QB 43 no 95.0 100.0 0.420 0.420 0.000 14 2 no 0.023 0 0
1 66 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.028 0 0
1 66 ARG QG 59 no 100.0 100.0 0.367 0.367 0.000 11 3 no 0.002 0 0
1 67 VAL QG 24 no 100.0 100.0 5.381 5.381 0.000 18 6 no 0.034 0 0
1 68 HIS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 VAL QG 7 no 100.0 100.0 14.160 14.160 0.000 52 9 no 0.017 0 0
1 71 GLN QB 45 no 100.0 100.0 0.163 0.163 0.000 14 3 no 0.000 0 0
1 71 GLN QE 37 no 0.0 0.0 0.000 0.001 0.001 16 10 no 0.087 0 0
1 71 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.048 0 0
1 72 GLU QB 78 no 85.0 100.0 0.097 0.097 0.000 6 0 no 0.000 0 0
1 72 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.010 0 0
1 74 PHE QB 17 no 40.0 99.1 0.001 0.001 0.000 20 9 no 0.015 0 0
1 75 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QG 23 no 100.0 100.0 2.060 2.060 0.000 18 5 no 0.048 0 0
1 76 MET QB 57 no 100.0 99.9 0.359 0.360 0.000 11 0 no 0.068 0 0
1 76 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 VAL QG 4 no 100.0 100.0 4.539 4.539 0.000 58 23 no 0.051 0 0
1 80 LYS QB 13 no 100.0 99.8 1.318 1.320 0.002 24 7 no 0.134 0 0
1 80 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 LYS QG 34 no 95.0 100.0 0.351 0.351 0.000 16 2 no 0.051 0 0
1 81 VAL QG 8 no 100.0 100.0 23.688 23.688 0.000 52 18 no 0.055 0 0
1 82 MET QB 40 no 100.0 100.0 0.318 0.319 0.000 15 5 no 0.041 0 0
1 82 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 83 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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