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 |
|
|
418365 |
2e5e   |
7364 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e5e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_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 15
_Stereo_assign_list.Total_e_low_states 0.098
_Stereo_assign_list.Total_e_high_states 119.068
_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 MET QB 93 no 100.0 100.0 0.688 0.688 0.000 3 0 no 0.000 0 0
1 4 GLN QB 62 no 60.0 100.0 0.670 0.670 0.000 5 0 no 0.034 0 0
1 4 GLN QG 14 no 73.3 100.0 0.440 0.440 0.000 13 4 no 0.006 0 0
1 5 ASN QB 52 no 100.0 100.0 0.872 0.872 0.000 6 2 no 0.007 0 0
1 6 ILE QG 61 no 100.0 100.0 2.014 2.014 0.000 5 0 no 0.007 0 0
1 9 ARG QB 92 no 100.0 100.0 0.028 0.028 0.000 3 0 no 0.000 0 0
1 9 ARG QD 118 no 100.0 100.0 1.140 1.140 0.000 1 0 no 0.027 0 0
1 10 ILE QG 37 no 100.0 100.0 1.255 1.255 0.000 8 2 no 0.026 0 0
1 11 GLY QA 43 no 100.0 100.0 0.103 0.103 0.000 7 0 no 0.000 0 0
1 12 GLU QB 39 no 100.0 100.0 0.034 0.034 0.000 8 3 no 0.007 0 0
1 12 GLU QG 38 no 100.0 100.0 0.818 0.818 0.000 8 3 no 0.009 0 0
1 13 PRO QB 97 no 100.0 100.0 0.035 0.035 0.000 3 1 no 0.000 0 0
1 13 PRO QG 108 no 100.0 100.0 0.360 0.360 0.000 2 1 no 0.000 0 0
1 14 LEU QB 7 no 100.0 100.0 3.008 3.008 0.000 15 0 no 0.000 0 0
1 16 LEU QB 2 no 100.0 100.0 1.047 1.047 0.000 20 3 no 0.029 0 0
1 17 LYS QB 117 no 100.0 100.0 0.042 0.042 0.000 1 0 no 0.000 0 0
1 17 LYS QD 96 no 86.7 100.0 1.160 1.160 0.000 3 1 no 0.000 0 0
1 17 LYS QE 122 no 60.0 100.0 0.020 0.020 0.000 1 1 no 0.000 0 0
1 17 LYS QG 116 no 100.0 100.0 0.913 0.913 0.000 1 0 no 0.000 0 0
1 19 LYS QB 77 no 100.0 100.0 0.656 0.656 0.000 4 0 no 0.006 0 0
1 19 LYS QE 83 no 100.0 100.0 1.682 1.682 0.000 4 2 no 0.005 0 0
1 19 LYS QG 68 no 100.0 100.0 0.317 0.317 0.000 5 2 no 0.005 0 0
1 20 GLY QA 23 no 73.3 100.0 0.012 0.012 0.000 10 0 no 0.007 0 0
1 22 PRO QB 76 no 100.0 100.0 0.646 0.646 0.000 4 0 no 0.009 0 0
1 22 PRO QG 91 no 100.0 100.0 0.359 0.359 0.000 3 0 no 0.000 0 0
1 23 LYS QB 105 no 100.0 100.0 0.055 0.055 0.000 2 0 no 0.000 0 0
1 23 LYS QG 75 no 100.0 100.0 0.237 0.237 0.000 4 0 no 0.001 0 0
1 24 LYS QB 95 no 100.0 100.0 0.740 0.740 0.000 3 1 no 0.000 0 0
1 24 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 LYS QE 107 no 86.7 100.0 0.572 0.572 0.000 2 1 no 0.000 0 0
1 24 LYS QG 67 no 100.0 100.0 1.170 1.171 0.000 5 2 no 0.020 0 0
1 27 GLN QB 114 no 93.3 100.0 0.024 0.024 0.000 1 0 no 0.012 0 0
1 27 GLN QG 113 no 13.3 99.5 0.036 0.036 0.000 1 0 no 0.051 0 0
1 28 ARG QB 44 no 100.0 100.0 0.836 0.836 0.000 7 1 no 0.033 0 0
1 28 ARG QD 99 no 86.7 99.9 1.595 1.597 0.002 3 3 no 0.113 0 0
1 28 ARG QG 82 no 100.0 99.8 0.884 0.886 0.002 4 1 no 0.113 0 0
1 29 LEU QB 42 no 100.0 100.0 0.437 0.437 0.000 7 0 no 0.000 0 0
1 30 GLU QB 90 no 100.0 100.0 0.185 0.185 0.000 3 0 no 0.000 0 0
1 30 GLU QG 36 no 66.7 100.0 0.072 0.072 0.000 8 1 no 0.000 0 0
1 31 TRP QB 20 no 100.0 100.0 0.874 0.874 0.000 11 1 no 0.016 0 0
1 32 LYS QB 4 no 100.0 100.0 0.880 0.880 0.000 18 7 no 0.003 0 0
1 32 LYS QD 54 no 100.0 100.0 0.323 0.323 0.000 6 6 no 0.003 0 0
1 32 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 33 LEU QB 24 no 93.3 10.5 0.004 0.039 0.035 10 1 no 0.645 0 1
1 36 GLY QA 89 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.042 0 0
1 37 ARG QB 88 no 100.0 100.0 0.637 0.637 0.000 3 0 no 0.022 0 0
1 39 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 TRP QB 29 no 100.0 0.1 0.000 0.001 0.001 9 0 no 0.080 0 0
1 42 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QD 69 no 60.0 100.0 0.336 0.336 0.000 5 3 no 0.008 0 0
1 42 LYS QE 98 no 26.7 100.0 0.048 0.048 0.000 3 2 no 0.004 0 0
1 44 LEU QB 60 no 100.0 100.0 0.856 0.856 0.000 5 0 no 0.015 0 0
1 45 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 46 PRO QD 47 no 100.0 100.0 0.038 0.038 0.000 7 6 no 0.005 0 0
1 46 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 47 GLN QB 86 no 100.0 100.0 0.070 0.070 0.000 3 0 no 0.000 0 0
1 47 GLN QG 103 no 73.3 100.0 0.289 0.289 0.000 2 0 no 0.009 0 0
1 48 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 TRP QB 6 no 40.0 99.4 0.013 0.013 0.000 15 0 no 0.016 0 0
1 53 ASP QB 22 no 86.7 100.0 0.104 0.105 0.000 11 2 no 0.012 0 0
1 54 SER QB 74 no 100.0 100.0 0.252 0.252 0.000 4 0 no 0.000 0 0
1 57 ARG QB 81 no 33.3 98.3 0.179 0.182 0.003 4 1 no 0.104 0 0
1 57 ARG QD 53 no 100.0 98.8 0.502 0.508 0.006 6 4 no 0.135 0 0
1 57 ARG QG 106 no 40.0 79.4 0.012 0.015 0.003 2 1 no 0.135 0 0
1 59 LEU QB 35 no 60.0 100.0 0.073 0.073 0.000 8 0 no 0.000 0 0
1 61 ASN QB 58 no 0.0 0.0 0.000 0.001 0.001 5 0 no 0.048 0 0
1 62 GLY QA 28 no 100.0 100.0 0.399 0.399 0.000 9 0 no 0.000 0 0
1 63 SER QB 34 no 100.0 100.0 0.720 0.720 0.000 8 0 no 0.026 0 0
1 64 LEU QB 3 no 100.0 100.0 0.235 0.235 0.000 18 3 no 0.014 0 0
1 65 PHE QB 19 no 100.0 99.7 0.163 0.164 0.001 11 0 no 0.057 0 0
1 66 LEU QB 49 no 86.7 100.0 0.056 0.056 0.000 6 0 no 0.004 0 0
1 67 PRO QB 45 no 100.0 100.0 0.278 0.278 0.000 7 3 no 0.000 0 0
1 67 PRO QD 11 no 100.0 100.0 0.489 0.489 0.000 14 7 no 0.009 0 0
1 67 PRO QG 72 no 100.0 100.0 0.036 0.036 0.000 5 4 no 0.000 0 0
1 70 GLY QA 57 no 60.0 100.0 0.025 0.025 0.000 5 0 no 0.000 0 0
1 71 ILE QG 41 no 73.3 100.0 0.103 0.103 0.000 7 0 no 0.002 0 0
1 72 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 GLN QG 48 no 100.0 100.0 2.635 2.635 0.000 6 0 no 0.000 0 0
1 73 ASP QB 16 no 93.3 100.0 0.607 0.607 0.000 12 0 no 0.000 0 0
1 74 GLU QB 10 no 100.0 100.0 2.535 2.535 0.000 14 2 no 0.017 0 0
1 74 GLU QG 1 no 100.0 100.0 1.876 1.876 0.000 20 3 no 0.021 0 0
1 75 GLY QA 12 no 20.0 100.0 0.029 0.029 0.000 13 1 no 0.001 0 0
1 76 ILE QG 66 no 73.3 100.0 0.045 0.045 0.000 5 1 no 0.002 0 0
1 77 PHE QB 27 no 100.0 100.0 0.168 0.168 0.000 9 0 no 0.000 0 0
1 77 PHE QD 121 no 60.0 92.6 0.491 0.530 0.039 1 1 no 0.645 0 1
1 78 ARG QB 15 no 100.0 100.0 2.050 2.050 0.000 12 0 no 0.007 0 0
1 79 CYS QB 94 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 80 GLN QB 80 no 100.0 100.0 0.577 0.577 0.000 4 1 no 0.001 0 0
1 80 GLN QG 102 no 60.0 100.0 0.294 0.294 0.000 2 0 no 0.006 0 0
1 82 MET QB 101 no 73.3 100.0 0.071 0.071 0.000 2 0 no 0.003 0 0
1 82 MET QG 26 no 100.0 100.0 2.196 2.196 0.000 10 3 no 0.009 0 0
1 83 ASN QB 21 no 100.0 100.0 0.704 0.704 0.000 11 2 no 0.002 0 0
1 84 ARG QB 65 no 100.0 100.0 0.063 0.063 0.000 5 1 no 0.000 0 0
1 84 ARG QD 120 no 86.7 100.0 0.334 0.334 0.000 1 1 no 0.000 0 0
1 84 ARG QG 111 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 85 ASN QB 79 no 40.0 100.0 0.382 0.382 0.000 4 1 no 0.020 0 0
1 86 GLY QA 25 no 100.0 100.0 0.673 0.673 0.000 10 3 no 0.020 0 0
1 87 LYS QB 64 no 40.0 100.0 0.012 0.012 0.000 5 1 no 0.003 0 0
1 87 LYS QD 119 no 80.0 100.0 0.317 0.317 0.000 1 1 no 0.002 0 0
1 87 LYS QE 109 no 100.0 100.0 0.304 0.304 0.000 2 2 no 0.006 0 0
1 87 LYS QG 13 no 100.0 100.0 3.235 3.235 0.000 13 2 no 0.012 0 0
1 88 GLU QB 73 no 100.0 100.0 1.252 1.252 0.000 4 0 no 0.006 0 0
1 88 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.004 0 0
1 90 LYS QB 56 no 66.7 100.0 0.080 0.080 0.000 5 0 no 0.005 0 0
1 91 SER QB 31 no 93.3 100.0 1.241 1.241 0.000 9 4 no 0.008 0 0
1 92 ASN QB 8 no 100.0 100.0 2.899 2.899 0.000 14 0 no 0.005 0 0
1 93 TYR QB 9 no 100.0 100.0 0.137 0.137 0.000 14 1 no 0.000 0 0
1 93 TYR QD 30 no 100.0 100.0 15.536 15.536 0.000 9 4 no 0.024 0 0
1 93 TYR QE 71 no 100.0 100.0 15.129 15.129 0.000 5 4 no 0.010 0 0
1 94 ARG QB 5 no 100.0 100.0 0.628 0.628 0.000 17 3 no 0.007 0 0
1 94 ARG QD 17 no 100.0 100.0 2.097 2.097 0.000 12 1 no 0.008 0 0
1 96 ARG QB 55 no 100.0 100.0 0.415 0.415 0.000 5 0 no 0.006 0 0
1 96 ARG QD 51 no 100.0 100.0 1.145 1.145 0.000 6 2 no 0.011 0 0
1 96 ARG QG 78 no 100.0 100.0 0.149 0.149 0.000 4 1 no 0.011 0 0
1 98 TYR QB 18 no 100.0 100.0 1.146 1.146 0.000 12 3 no 0.015 0 0
1 98 TYR QD 63 no 100.0 100.0 16.838 16.838 0.000 5 1 no 0.017 0 0
1 98 TYR QE 100 no 100.0 100.0 6.684 6.684 0.000 2 0 no 0.018 0 0
1 99 GLN QB 33 no 100.0 100.0 0.652 0.652 0.000 8 0 no 0.002 0 0
1 99 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 ILE QG 32 no 100.0 98.9 0.190 0.192 0.002 8 0 no 0.056 0 0
stop_
save_
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