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 |
|
|
379555 |
1hze   |
4954 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hze
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_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 1
_Stereo_assign_list.Total_e_low_states 0.267
_Stereo_assign_list.Total_e_high_states 113.254
_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 PHE QB 120 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.052 0 0
1 5 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 41 no 100.0 100.0 0.895 0.895 0.000 10 3 no 0.000 0 0
1 11 LYS QB 18 no 100.0 99.7 0.326 0.327 0.001 14 1 no 0.033 0 0
1 11 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 25 no 100.0 98.7 0.832 0.843 0.011 12 0 no 0.096 0 0
1 13 VAL QG 4 no 100.0 100.0 5.363 5.363 0.000 22 5 no 0.000 0 0
1 14 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 16 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QB 74 no 100.0 100.0 0.291 0.291 0.000 5 1 no 0.000 0 0
1 20 ASN QD 124 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.021 0 0
1 21 PHE QB 86 no 100.0 100.0 0.536 0.536 0.000 4 0 no 0.012 0 0
1 22 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 HIS QB 49 no 100.0 97.1 0.208 0.214 0.006 8 0 no 0.079 0 0
1 25 VAL QG 16 no 100.0 100.0 8.350 8.350 0.000 15 8 no 0.000 0 0
1 26 VAL QG 56 no 100.0 100.0 2.533 2.533 0.000 7 2 no 0.000 0 0
1 27 GLU QB 14 no 100.0 98.0 0.419 0.428 0.009 15 5 no 0.078 0 0
1 27 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 28 LEU QB 65 no 100.0 97.9 0.087 0.089 0.002 6 0 no 0.044 0 0
1 29 PRO QB 85 no 100.0 92.5 0.024 0.026 0.002 4 0 no 0.044 0 0
1 29 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 29 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 HIS QB 64 no 100.0 99.7 0.154 0.155 0.000 6 0 no 0.022 0 0
1 35 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 36 LEU QB 94 no 100.0 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0
1 39 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 26 no 100.0 99.6 0.109 0.109 0.000 12 2 no 0.019 0 0
1 42 VAL QG 54 no 100.0 100.0 0.009 0.009 0.000 7 1 no 0.000 0 0
1 44 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 ASN QB 57 no 100.0 100.0 1.005 1.005 0.000 7 3 no 0.000 0 0
1 45 ASN QD 75 no 100.0 99.3 0.690 0.694 0.005 5 3 no 0.066 0 0
1 46 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 CYS QB 63 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.041 0 0
1 48 CYS QB 90 no 100.0 100.0 2.609 2.609 0.000 4 2 no 0.019 0 0
1 49 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 LEU QD 45 no 100.0 100.0 1.995 1.995 0.000 10 5 no 0.000 0 0
1 51 VAL QG 9 no 100.0 100.0 2.633 2.633 0.000 18 0 no 0.000 0 0
1 55 ASN QB 69 no 100.0 100.0 0.131 0.131 0.000 6 4 no 0.000 0 0
1 55 ASN QD 43 no 100.0 100.0 0.047 0.047 0.000 10 4 no 0.000 0 0
1 57 ASN QB 35 no 100.0 80.4 0.061 0.076 0.015 10 0 no 0.106 0 0
1 57 ASN QD 20 no 100.0 99.8 1.967 1.971 0.004 14 5 no 0.046 0 0
1 58 HIS QB 12 no 100.0 97.9 0.411 0.420 0.009 17 8 no 0.094 0 0
1 59 VAL QG 37 no 100.0 100.0 3.871 3.871 0.000 10 1 no 0.000 0 0
1 60 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 61 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 LEU QB 112 no 100.0 99.2 1.190 1.199 0.009 2 0 no 0.095 0 0
1 63 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QB 51 no 100.0 100.0 0.411 0.411 0.000 8 2 no 0.000 0 0
1 72 ASN QD 29 no 100.0 98.7 4.083 4.134 0.052 11 5 no 0.193 0 0
1 73 LEU QD 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 74 GLY QA 34 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.056 0 0
1 75 ASP QB 82 no 100.0 99.8 0.109 0.109 0.000 4 0 no 0.016 0 0
1 76 LEU QB 33 no 100.0 99.7 0.838 0.841 0.003 10 0 no 0.054 0 0
1 78 VAL QG 7 no 100.0 100.0 1.296 1.296 0.000 19 0 no 0.000 0 0
1 79 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 81 TRP QB 24 no 100.0 100.0 3.339 3.341 0.001 12 0 no 0.038 0 0
1 82 VAL QG 10 no 100.0 100.0 2.541 2.541 0.000 18 4 no 0.000 0 0
1 83 ASN QB 27 no 100.0 98.9 0.419 0.424 0.005 12 6 no 0.066 0 0
1 83 ASN QD 123 no 100.0 100.0 0.162 0.162 0.000 2 1 no 0.000 0 0
1 84 VAL QG 3 no 100.0 100.0 3.349 3.349 0.000 22 5 no 0.000 0 0
1 90 PHE QB 71 no 100.0 100.0 1.764 1.764 0.000 5 0 no 0.013 0 0
1 94 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 PHE QB 107 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.051 0 0
2 5 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 VAL QG 40 no 100.0 100.0 0.900 0.900 0.000 10 3 no 0.000 0 0
2 11 LYS QB 17 no 100.0 99.7 0.324 0.325 0.001 14 1 no 0.032 0 0
2 11 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 LEU QB 23 no 100.0 98.7 0.827 0.838 0.011 12 0 no 0.095 0 0
2 13 VAL QG 2 no 100.0 100.0 5.380 5.380 0.000 22 5 no 0.000 0 0
2 14 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
2 16 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 18 LYS QB 73 no 100.0 100.0 0.302 0.302 0.000 5 1 no 0.000 0 0
2 20 ASN QD 122 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.014 0 0
2 21 PHE QB 80 no 100.0 100.0 0.538 0.539 0.000 4 0 no 0.010 0 0
2 22 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 HIS QB 47 no 100.0 97.8 0.209 0.214 0.005 8 0 no 0.068 0 0
2 25 VAL QG 15 no 100.0 100.0 8.345 8.345 0.000 15 8 no 0.000 0 0
2 26 VAL QG 55 no 100.0 100.0 2.537 2.537 0.000 7 2 no 0.000 0 0
2 27 GLU QB 13 no 100.0 98.0 0.414 0.423 0.008 15 5 no 0.076 0 0
2 27 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
2 28 LEU QB 61 no 100.0 97.4 0.086 0.089 0.002 6 0 no 0.048 0 0
2 29 PRO QB 79 no 100.0 92.2 0.023 0.025 0.002 4 0 no 0.044 0 0
2 29 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 29 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 31 HIS QB 60 no 100.0 99.7 0.154 0.154 0.000 6 0 no 0.022 0 0
2 35 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
2 36 LEU QB 93 no 100.0 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0
2 39 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 SER QB 38 no 100.0 99.6 0.113 0.114 0.000 10 2 no 0.020 0 0
2 42 VAL QG 53 no 100.0 100.0 0.009 0.009 0.000 7 1 no 0.000 0 0
2 44 HIS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 45 ASN QB 72 no 100.0 100.0 0.689 0.689 0.000 5 1 no 0.000 0 0
2 45 ASN QD 39 no 100.0 99.7 1.181 1.184 0.003 10 3 no 0.053 0 0
2 46 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 CYS QB 59 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.041 0 0
2 48 CYS QB 66 no 100.0 100.0 2.609 2.609 0.000 6 2 no 0.020 0 0
2 49 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 49 LEU QD 44 no 100.0 100.0 1.985 1.985 0.000 10 5 no 0.000 0 0
2 51 VAL QG 8 no 100.0 100.0 2.645 2.645 0.000 18 0 no 0.000 0 0
2 55 ASN QB 68 no 100.0 100.0 0.133 0.133 0.000 6 4 no 0.000 0 0
2 55 ASN QD 42 no 100.0 100.0 0.047 0.047 0.000 10 4 no 0.000 0 0
2 57 ASN QB 32 no 100.0 80.9 0.062 0.076 0.015 10 0 no 0.105 0 0
2 57 ASN QD 19 no 100.0 99.8 1.963 1.967 0.004 14 5 no 0.045 0 0
2 58 HIS QB 11 no 100.0 97.8 0.405 0.414 0.009 17 8 no 0.094 0 0
2 59 VAL QG 36 no 100.0 100.0 3.876 3.876 0.000 10 1 no 0.000 0 0
2 60 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
2 61 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 63 LEU QB 99 no 100.0 99.2 1.190 1.199 0.009 2 0 no 0.095 0 0
2 63 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 68 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 69 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 ASN QB 28 no 100.0 100.0 0.411 0.411 0.000 11 2 no 0.002 0 0
2 72 ASN QD 67 no 100.0 100.0 5.255 5.256 0.001 6 4 no 0.026 0 0
2 73 LEU QD 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 74 GLY QA 31 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.055 0 0
2 75 ASP QB 76 no 100.0 99.8 0.108 0.109 0.000 4 0 no 0.016 0 0
2 76 LEU QB 30 no 100.0 99.7 0.838 0.841 0.003 10 0 no 0.054 0 0
2 78 VAL QG 6 no 100.0 100.0 1.297 1.297 0.000 19 0 no 0.000 0 0
2 79 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 80 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
2 81 TRP QB 22 no 100.0 100.0 3.340 3.341 0.001 12 0 no 0.036 0 0
2 82 VAL QG 5 no 100.0 100.0 3.790 3.790 0.000 20 6 no 0.000 0 0
2 83 ASN QB 21 no 100.0 90.4 0.382 0.423 0.040 13 7 no 0.193 0 0
2 83 ASN QD 121 no 100.0 100.0 0.169 0.169 0.000 2 1 no 0.000 0 0
2 84 VAL QG 1 no 100.0 100.0 3.572 3.572 0.000 22 5 no 0.000 0 0
2 90 PHE QB 70 no 100.0 100.0 1.761 1.761 0.000 5 0 no 0.012 0 0
2 94 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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