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 |
|
|
452208 |
2rql   |
11077 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rql
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 49.744
_Stereo_assign_list.Total_e_high_states 438.635
_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 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QD 8 no 65.0 99.2 0.037 0.037 0.000 33 13 no 0.053 0 0
1 5 ILE QG 46 no 100.0 100.0 1.239 1.239 0.000 11 3 no 0.023 0 0
1 7 GLY QA 45 no 25.0 99.4 0.130 0.130 0.001 11 3 no 0.050 0 0
1 8 ASN QB 43 no 100.0 99.0 0.932 0.941 0.009 12 6 no 0.228 0 0
1 9 ASN QB 77 no 100.0 100.0 3.389 3.389 0.000 7 1 no 0.037 0 0
1 10 VAL QG 4 no 35.0 35.7 0.000 0.000 0.000 38 9 no 0.041 0 0
1 11 GLU QB 98 no 20.0 99.5 0.003 0.003 0.000 4 0 no 0.013 0 0
1 11 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 12 ILE QG 67 no 100.0 100.0 1.696 1.696 0.000 8 1 no 0.000 0 0
1 14 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 55 no 80.0 100.0 0.169 0.169 0.000 10 3 no 0.000 0 0
1 16 LEU QD 11 no 30.0 100.0 0.505 0.505 0.000 29 8 no 0.025 0 0
1 17 ARG QB 38 no 70.0 100.0 0.160 0.160 0.000 12 1 no 0.009 0 0
1 17 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 17 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 18 GLU QG 53 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 19 PHE QB 48 no 50.0 99.5 0.428 0.431 0.002 11 5 no 0.107 0 0
1 19 PHE QD 19 no 60.0 31.8 4.403 13.863 9.460 19 9 yes 2.637 73 90
1 20 VAL QG 1 no 100.0 67.8 20.116 29.661 9.545 43 13 yes 2.495 56 66
1 23 LYS QB 69 no 70.0 17.8 0.294 1.653 1.359 8 2 no 0.000 0 0
1 23 LYS QD 104 no 100.0 100.0 1.646 1.646 0.000 3 0 no 0.018 0 0
1 23 LYS QE 59 no 100.0 99.7 1.131 1.135 0.004 10 5 no 0.014 0 0
1 23 LYS QG 42 no 100.0 100.0 1.114 1.115 0.000 12 5 no 0.049 0 0
1 24 PHE QB 31 no 45.0 100.0 0.003 0.003 0.000 13 4 no 0.000 0 0
1 24 PHE QD 25 no 70.0 56.5 14.449 25.575 11.126 15 7 yes 3.837 84 99
1 24 PHE QE 18 no 70.0 52.9 14.768 27.922 13.154 19 9 yes 3.746 81 84
1 26 LYS QB 33 no 100.0 100.0 0.583 0.583 0.000 13 6 no 0.000 0 0
1 26 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 LYS QG 103 no 95.0 100.0 0.570 0.570 0.000 4 2 no 0.000 0 0
1 27 LEU QB 35 no 100.0 100.0 3.872 3.873 0.001 13 7 no 0.075 0 0
1 27 LEU QD 2 no 60.0 100.0 0.049 0.049 0.000 42 12 no 0.000 0 0
1 29 GLN QB 66 no 100.0 100.0 0.654 0.654 0.000 8 1 no 0.006 0 0
1 29 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TYR QB 78 no 100.0 100.0 0.309 0.309 0.000 7 2 no 0.000 0 0
1 30 TYR QD 71 no 100.0 100.0 7.575 7.575 0.000 8 3 no 0.000 0 0
1 30 TYR QE 26 no 100.0 100.0 37.830 37.830 0.000 15 9 no 0.020 0 0
1 31 PHE QB 63 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.020 0 0
1 31 PHE QD 47 no 100.0 100.0 5.102 5.104 0.001 11 4 no 0.075 0 0
1 32 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 70 no 100.0 99.9 0.540 0.541 0.001 8 3 no 0.045 0 0
1 33 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ILE QG 68 no 100.0 100.0 0.933 0.933 0.000 8 2 no 0.006 0 0
1 35 ASN QB 84 no 60.0 98.8 0.004 0.004 0.000 6 3 no 0.021 0 0
1 36 GLN QB 75 no 100.0 100.0 2.928 2.929 0.001 8 6 no 0.052 0 0
1 36 GLN QG 57 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 37 VAL QG 3 no 100.0 100.0 0.193 0.193 0.000 41 10 no 0.002 0 0
1 38 TYR QB 64 no 100.0 100.0 0.368 0.368 0.000 9 3 no 0.019 0 0
1 38 TYR QD 20 no 100.0 100.0 53.053 53.054 0.001 17 6 no 0.052 0 0
1 38 TYR QE 21 no 100.0 100.0 86.213 86.213 0.000 16 8 no 0.031 0 0
1 39 VAL QG 7 no 45.0 8.0 0.063 0.785 0.722 33 9 yes 1.317 5 18
1 40 VAL QG 15 no 100.0 100.0 3.260 3.260 0.000 21 4 no 0.000 0 0
1 41 LEU QB 30 no 100.0 100.0 0.007 0.007 0.000 13 4 no 0.000 0 0
1 41 LEU QD 12 no 90.0 100.0 0.010 0.010 0.000 25 8 no 0.000 0 0
1 42 LYS QB 51 no 100.0 99.9 5.868 5.877 0.009 11 6 no 0.228 0 0
1 42 LYS QD 34 no 100.0 100.0 3.584 3.584 0.000 13 7 no 0.017 0 0
1 42 LYS QE 50 no 100.0 100.0 0.338 0.338 0.000 11 6 no 0.000 0 0
1 42 LYS QG 65 no 100.0 100.0 1.217 1.217 0.000 9 4 no 0.013 0 0
1 43 VAL QG 10 no 100.0 100.0 2.130 2.130 0.000 29 6 no 0.041 0 0
1 44 GLU QB 32 no 100.0 100.0 3.387 3.387 0.000 13 6 no 0.000 0 0
1 44 GLU QG 24 no 100.0 100.0 5.664 5.664 0.000 15 6 no 0.040 0 0
1 45 LYS QB 74 no 75.0 100.0 0.901 0.901 0.000 8 5 no 0.000 0 0
1 45 LYS QE 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 LYS QG 117 no 15.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 14 no 100.0 99.9 0.187 0.187 0.000 22 5 no 0.037 0 0
1 48 HIS QB 27 no 100.0 100.0 0.360 0.360 0.000 14 1 no 0.000 0 0
1 50 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 51 ASP QB 37 no 100.0 98.9 0.226 0.228 0.003 12 1 no 0.088 0 0
1 54 LEU QB 82 no 90.0 100.0 0.292 0.292 0.000 6 2 no 0.000 0 0
1 54 LEU QD 9 no 100.0 100.0 2.027 2.028 0.000 30 7 no 0.042 0 0
1 55 HIS QB 49 no 100.0 100.0 0.224 0.224 0.000 11 6 no 0.021 0 0
1 56 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 59 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 95 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 60 GLU QG 36 no 100.0 100.0 0.561 0.561 0.000 12 0 no 0.000 0 0
1 61 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 66 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 66 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 67 GLY QA 44 no 100.0 100.0 1.249 1.249 0.000 11 0 no 0.035 0 0
1 68 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 61 no 40.0 100.0 0.024 0.024 0.000 9 0 no 0.000 0 0
1 70 MET QB 60 no 100.0 100.0 1.998 1.998 0.000 10 7 no 0.000 0 0
1 70 MET QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 TYR QB 105 no 100.0 89.6 2.542 2.836 0.294 3 1 no 0.000 0 0
1 71 TYR QD 73 no 95.0 97.9 17.768 18.154 0.386 8 4 no 0.000 0 0
1 71 TYR QE 29 no 100.0 99.9 47.450 47.498 0.048 14 7 no 0.013 0 0
1 74 ILE QG 17 no 100.0 81.4 6.999 8.596 1.598 19 3 yes 1.740 12 12
1 75 ASP QB 52 no 40.0 100.0 0.021 0.021 0.000 10 0 no 0.000 0 0
1 76 GLY QA 40 no 100.0 100.0 2.115 2.115 0.000 12 2 no 0.000 0 0
1 77 LEU QB 16 no 100.0 100.0 2.444 2.444 0.000 19 2 no 0.019 0 0
1 77 LEU QD 6 no 35.0 70.3 0.010 0.015 0.004 33 4 no 0.154 0 0
1 78 ILE QG 58 no 75.0 52.5 2.225 4.234 2.009 10 5 no 0.049 0 0
1 79 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 LYS QD 41 no 100.0 100.0 0.917 0.917 0.000 12 3 no 0.008 0 0
1 80 LYS QE 23 no 100.0 100.0 1.995 1.995 0.000 15 3 no 0.021 0 0
1 80 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 81 LEU QB 28 no 100.0 99.5 0.185 0.186 0.001 14 5 no 0.059 0 0
1 81 LEU QD 5 no 85.0 97.8 0.075 0.077 0.002 38 11 no 0.077 0 0
1 83 ARG QB 83 no 65.0 100.0 0.079 0.079 0.000 6 3 no 0.000 0 0
1 83 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 83 ARG QG 80 no 90.0 100.0 0.165 0.165 0.000 6 0 no 0.000 0 0
1 84 GLN QG 39 no 100.0 100.0 0.950 0.950 0.000 12 2 no 0.004 0 0
1 85 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 LEU QD 13 no 80.0 100.0 0.911 0.911 0.000 24 7 no 0.000 0 0
1 87 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 HIS QB 76 no 100.0 100.0 0.995 0.995 0.000 7 0 no 0.039 0 0
1 89 LYS QB 56 no 30.0 100.0 0.012 0.012 0.000 10 4 no 0.000 0 0
1 89 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 90 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LYS QD 79 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 91 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 87 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.015 0 0
1 92 LEU QD 22 no 30.0 100.0 0.063 0.063 0.000 15 3 no 0.000 0 0
1 93 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 93 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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