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 |
|
|
571807 |
2m7z   |
19217 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 6.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 25.105
_Stereo_assign_list.Total_e_high_states 121.416
_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 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 6 PRO QD 63 no 0.0 0.0 0.000 0.093 0.093 6 0 no 0.747 0 3
1 6 PRO QG 98 no 100.0 98.2 0.364 0.371 0.007 1 0 no 0.369 0 0
1 7 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QG 82 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.251 0 0
1 9 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QG 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
1 12 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LEU QD 4 no 100.0 0.0 0.000 0.013 0.013 26 8 no 0.282 0 0
1 17 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0
1 17 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 19 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 LEU QD 19 no 100.0 0.0 0.000 0.023 0.023 16 6 no 0.216 0 0
1 20 VAL QG 1 no 100.0 99.9 14.926 14.943 0.017 49 8 no 0.216 0 0
1 21 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 LYS QB 13 no 100.0 81.0 2.125 2.624 0.499 18 6 yes 0.996 0 15
1 22 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QD 62 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.297 0 0
1 24 ARG QG 61 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.157 0 0
1 25 ASN QB 53 no 100.0 100.0 2.124 2.124 0.000 8 2 no 0.000 0 0
1 25 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 26 ASP QB 51 no 100.0 0.0 0.000 0.495 0.495 8 2 no 0.606 0 2
1 27 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 HIS QB 75 no 100.0 100.0 2.432 2.432 0.000 4 0 no 0.000 0 0
1 29 VAL QG 17 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.000 0 0
1 30 ARG QB 50 no 100.0 96.3 0.757 0.787 0.029 8 2 no 0.381 0 0
1 30 ARG QG 46 no 100.0 100.0 0.596 0.596 0.000 8 0 no 0.000 0 0
1 31 LYS QG 35 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.065 0 0
1 32 VAL QG 23 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.065 0 0
1 33 PHE QB 10 no 100.0 100.0 1.692 1.692 0.000 20 2 no 0.007 0 0
1 34 ASP QB 20 no 100.0 98.1 1.038 1.059 0.020 15 4 no 0.381 0 0
1 35 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 31 no 100.0 100.0 3.246 3.246 0.000 11 0 no 0.000 0 0
1 37 GLN QB 11 no 100.0 90.5 6.124 6.768 0.644 20 6 yes 0.723 0 17
1 37 GLN QE 5 no 100.0 98.8 2.516 2.548 0.032 23 10 no 0.285 0 0
1 37 GLN QG 24 no 100.0 99.8 4.230 4.236 0.007 13 0 no 0.172 0 0
1 38 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 GLN QE 2 no 100.0 99.7 2.291 2.297 0.006 31 12 no 0.178 0 0
1 38 GLN QG 16 no 100.0 99.5 0.284 0.286 0.002 17 4 no 0.105 0 0
1 39 LYS QB 30 no 100.0 99.0 0.724 0.731 0.007 11 0 no 0.168 0 0
1 39 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 LEU QB 26 no 90.0 96.5 0.486 0.503 0.018 13 4 no 0.494 0 0
1 40 LEU QD 29 no 100.0 0.0 0.000 0.383 0.383 12 4 yes 1.526 4 4
1 41 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 CYS QB 32 no 100.0 0.0 0.000 0.015 0.015 10 0 no 0.420 0 0
1 43 CYS QB 37 no 100.0 0.0 0.000 0.041 0.041 10 6 no 0.300 0 0
1 44 GLY QA 7 no 100.0 100.0 1.956 1.956 0.001 21 6 no 0.081 0 0
1 46 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.082 0 0
1 48 PRO QB 38 no 100.0 94.3 1.054 1.117 0.063 10 7 no 0.371 0 0
1 48 PRO QD 28 no 100.0 100.0 1.845 1.845 0.000 12 3 no 0.023 0 0
1 48 PRO QG 49 no 100.0 99.4 2.751 2.768 0.016 8 2 no 0.288 0 0
1 49 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 49 LYS QG 91 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.318 0 0
1 50 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.023 0 0
1 51 TYR QB 22 no 100.0 98.6 0.393 0.398 0.006 14 4 no 0.271 0 0
1 52 GLY QA 33 no 100.0 100.0 0.733 0.733 0.000 10 2 no 0.018 0 0
1 53 GLU QB 42 no 100.0 99.1 1.184 1.196 0.011 9 4 no 0.189 0 0
1 53 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.021 0 0
1 55 PRO QB 9 no 100.0 99.9 4.782 4.787 0.005 21 10 no 0.077 0 0
1 55 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 PRO QG 41 no 100.0 97.1 2.249 2.316 0.067 9 2 no 0.431 0 0
1 56 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 56 PRO QG 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 58 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.038 0 0
1 59 CYS QB 14 no 100.0 0.0 0.000 0.191 0.191 18 8 no 0.386 0 0
1 60 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 61 LYS QB 27 no 100.0 0.0 0.000 0.615 0.615 12 2 yes 1.029 1 16
1 61 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 61 LYS QG 59 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.092 0 0
1 62 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 VAL QG 15 no 100.0 100.0 9.951 9.951 0.000 17 4 no 0.032 0 0
1 65 GLN QB 54 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0
1 65 GLN QE 8 no 100.0 98.8 3.757 3.801 0.044 21 10 no 0.371 0 0
1 65 GLN QG 71 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.071 0 0
1 66 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 68 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QG 70 no 100.0 0.0 0.000 0.057 0.057 4 0 no 0.304 0 0
1 69 GLY QA 40 no 100.0 99.9 1.383 1.385 0.002 9 0 no 0.179 0 0
1 70 CYS QB 6 no 100.0 85.8 9.803 11.426 1.623 22 7 no 0.282 0 0
1 71 ILE QG 12 no 100.0 99.9 2.526 2.528 0.001 19 0 no 0.137 0 0
1 72 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 74 VAL QG 3 no 95.0 14.7 2.849 19.366 16.517 28 5 yes 2.356 109 230
1 75 SER QB 64 no 100.0 0.0 0.000 3.473 3.473 6 2 yes 0.847 0 10
1 76 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 34 no 100.0 100.0 1.485 1.485 0.000 10 4 no 0.025 0 0
1 77 LEU QD 25 no 100.0 100.0 1.657 1.657 0.001 13 4 no 0.081 0 0
1 78 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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