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 |
|
|
639208 |
6gq9   |
34281 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gq9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 9.2
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 16.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 20.567
_Stereo_assign_list.Total_e_high_states 75.912
_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 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 3 VAL QG 4 no 65.0 48.2 1.785 3.705 1.920 18 5 yes 1.787 12 20
1 4 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PHE QD 94 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
1 6 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 9 GLU QB 93 no 75.0 100.0 0.253 0.253 0.000 1 0 no 0.000 0 0
1 12 SER QB 30 no 55.0 10.6 0.057 0.535 0.479 4 3 no 0.009 0 0
1 13 VAL QG 74 no 75.0 7.7 0.006 0.080 0.074 2 1 no 0.791 0 3
1 16 PRO QD 28 no 90.0 100.0 1.337 1.337 0.000 4 0 no 0.005 0 0
1 16 PRO QG 92 no 90.0 100.0 0.871 0.871 0.000 1 0 no 0.016 0 0
1 19 LEU QD 24 no 60.0 38.9 0.217 0.559 0.341 5 4 yes 1.251 4 10
1 20 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 SER QB 91 no 70.0 29.3 0.009 0.032 0.022 1 0 no 0.329 0 0
1 24 VAL QG 3 no 90.0 93.3 7.278 7.801 0.523 24 4 yes 1.569 4 6
1 25 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 12 no 45.0 18.9 0.094 0.496 0.402 9 1 yes 1.928 1 6
1 26 ASP QB 29 no 5.0 100.0 0.003 0.003 0.000 4 1 no 0.000 0 0
1 28 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 5 no 50.0 22.2 0.959 4.323 3.364 18 7 yes 2.070 32 53
1 31 ILE QG 67 no 60.0 65.9 0.027 0.041 0.014 2 0 no 0.559 0 2
1 33 LYS QD 77 no 0.0 0.0 0.000 0.356 0.356 2 2 no 0.000 0 0
1 34 VAL QG 14 no 60.0 57.2 1.758 3.073 1.315 8 3 yes 1.557 11 15
1 41 SER QB 90 no 25.0 33.0 0.028 0.086 0.058 1 0 no 0.761 0 2
1 44 ASN QB 41 no 10.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 44 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QD 40 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.148 0 0
1 46 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 46 GLU QG 39 no 90.0 96.4 0.578 0.599 0.022 3 0 no 0.413 0 0
1 47 GLY QA 8 no 100.0 100.0 0.849 0.849 0.000 15 1 no 0.010 0 0
1 48 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 16 no 100.0 99.6 0.146 0.147 0.001 7 3 no 0.039 0 0
1 50 GLY QA 7 no 55.0 96.5 0.095 0.099 0.003 16 9 no 0.176 0 0
1 51 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 PRO QD 23 no 100.0 100.0 0.865 0.865 0.000 5 4 no 0.018 0 0
1 51 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 54 ILE QG 89 no 25.0 64.1 0.027 0.042 0.015 1 0 no 0.468 0 0
1 56 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 MET QB 98 no 75.0 95.6 0.494 0.517 0.023 1 1 no 0.651 0 1
1 70 HIS QB 61 yes 95.0 99.4 0.502 0.505 0.003 2 0 no 0.238 0 0
1 71 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 LYS QD 87 no 95.0 84.6 0.033 0.039 0.006 1 0 no 0.866 0 1
1 71 LYS QE 37 no 65.0 48.0 0.032 0.066 0.034 3 0 no 0.876 0 2
1 72 VAL QG 13 no 85.0 88.1 0.199 0.226 0.027 9 2 no 0.629 0 1
1 75 ILE QG 21 yes 95.0 99.4 0.503 0.506 0.003 5 1 no 0.243 0 0
1 79 ASN QB 60 yes 90.0 94.2 0.106 0.112 0.006 2 0 no 0.327 0 0
1 82 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 83 CYS QB 59 no 95.0 73.6 0.070 0.095 0.025 2 0 no 0.763 0 4
1 88 GLU QB 46 no 80.0 96.6 0.639 0.661 0.023 3 2 no 0.651 0 1
1 88 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 89 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 PRO QB 36 no 20.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 91 PRO QD 57 yes 100.0 100.0 0.275 0.275 0.000 2 0 no 0.014 0 0
1 91 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 LEU QB 20 no 45.0 74.5 0.130 0.174 0.044 5 0 no 0.937 0 1
1 92 LEU QD 2 no 55.0 51.7 4.255 8.229 3.974 30 4 yes 2.552 23 40
1 96 LEU QB 45 no 50.0 35.2 0.246 0.699 0.453 3 2 no 0.355 0 0
1 96 LEU QD 1 yes 100.0 99.5 19.411 19.507 0.096 33 7 yes 1.033 1 2
1 97 GLU QB 56 no 100.0 100.0 0.065 0.065 0.000 2 0 no 0.613 0 1
1 97 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 84 no 35.0 46.9 0.067 0.142 0.075 1 0 yes 1.173 1 1
1 99 ILE QG 35 no 30.0 61.3 0.110 0.179 0.069 3 0 no 0.561 0 1
1 100 SER QB 44 yes 80.0 61.2 0.667 1.090 0.423 3 2 yes 1.479 2 8
1 103 ILE QG 83 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 105 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 112 GLY QA 54 no 65.0 37.3 0.064 0.172 0.108 2 0 no 0.579 0 9
1 113 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.038 0 0
1 114 SER QB 22 no 35.0 26.2 0.031 0.119 0.088 5 2 yes 1.207 1 1
1 115 ILE QG 34 no 20.0 48.1 0.001 0.003 0.001 3 0 no 0.162 0 0
1 116 LEU QD 6 no 50.0 57.6 0.414 0.718 0.304 16 7 no 0.948 0 25
1 117 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 117 LYS QD 81 no 90.0 71.9 0.170 0.236 0.066 1 0 yes 1.153 1 1
1 117 LYS QE 52 no 65.0 69.1 0.142 0.206 0.064 2 0 yes 1.284 1 5
1 117 LYS QG 51 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.161 0 0
1 120 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 121 LYS QB 97 yes 100.0 99.3 0.730 0.735 0.005 1 1 no 0.000 0 0
1 121 LYS QD 47 no 50.0 2.4 0.016 0.665 0.649 3 3 no 0.874 0 3
1 121 LYS QE 96 no 90.0 16.9 0.011 0.067 0.055 1 1 no 0.000 0 0
1 121 LYS QG 95 no 15.0 100.0 0.011 0.011 0.000 1 1 no 0.000 0 0
1 122 TYR QB 9 no 100.0 63.6 0.975 1.533 0.558 15 5 no 0.886 0 2
1 122 TYR QD 80 no 95.0 100.0 4.320 4.320 0.000 1 0 no 0.000 0 0
1 123 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 125 LYS QB 79 yes 100.0 100.0 0.206 0.206 0.000 1 0 no 0.000 0 0
1 127 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 SER QB 78 no 5.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 130 ILE QG 15 no 20.0 100.0 0.003 0.003 0.000 7 2 no 0.000 0 0
1 132 GLU QG 33 no 90.0 39.0 0.008 0.019 0.012 3 0 no 0.618 0 1
1 135 ILE QG 32 no 75.0 36.2 0.003 0.008 0.005 3 0 no 0.245 0 0
1 149 VAL QG 19 yes 90.0 76.5 0.156 0.204 0.048 6 2 no 0.541 0 2
1 152 TYR QB 42 no 35.0 91.8 0.051 0.055 0.004 3 1 no 0.052 0 0
1 153 LEU QD 10 no 65.0 31.7 1.854 5.851 3.997 9 0 yes 2.212 38 76
1 154 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 LEU QD 31 no 65.0 70.7 0.802 1.135 0.333 3 0 yes 1.388 4 4
1 156 HIS QB 48 no 70.0 78.9 0.282 0.357 0.075 2 0 yes 1.228 1 1
1 157 PRO QD 17 no 100.0 100.0 0.023 0.023 0.000 6 0 no 0.463 0 0
stop_
save_
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