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 |
|
|
589519 |
2mwh   |
25324 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_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 20
_Stereo_assign_list.Total_e_low_states 0.147
_Stereo_assign_list.Total_e_high_states 37.170
_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 LEU QB 45 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.109 0 0
1 2 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 3 TYR QB 7 no 100.0 100.0 1.003 1.003 0.000 28 6 no 0.097 0 0
1 4 ASN QD 44 no 0.0 0.0 0.000 0.009 0.009 10 2 no 0.247 0 0
1 5 VAL QG 2 no 100.0 100.0 4.943 4.943 0.000 51 12 no 0.000 0 0
1 7 ASN QB 12 no 60.0 99.2 0.021 0.022 0.000 20 6 no 0.044 0 0
1 7 ASN QD 31 no 25.0 99.9 0.073 0.073 0.000 14 4 no 0.032 0 0
1 8 GLN QB 8 no 100.0 100.0 0.374 0.374 0.000 26 9 no 0.000 0 0
1 8 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 TRP QB 30 no 60.0 99.9 0.108 0.108 0.000 14 4 no 0.048 0 0
1 17 ASN QB 48 no 75.0 99.4 0.426 0.429 0.003 9 0 no 0.185 0 0
1 17 ASN QD 42 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.107 0 0
1 19 GLY QA 73 no 35.0 99.8 0.256 0.257 0.001 6 0 no 0.063 0 0
1 20 GLY QA 49 no 60.0 100.0 0.060 0.060 0.000 9 1 no 0.000 0 0
1 21 GLN QB 14 no 75.0 98.9 0.555 0.561 0.006 19 8 no 0.247 0 0
1 21 GLN QE 19 no 100.0 99.2 1.120 1.128 0.008 17 3 no 0.216 0 0
1 21 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 22 TRP QB 4 no 100.0 100.0 1.489 1.489 0.000 30 3 no 0.048 0 0
1 25 GLY QA 18 no 65.0 98.4 0.094 0.095 0.001 17 0 no 0.113 0 0
1 30 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 36 no 100.0 0.0 0.000 0.008 0.008 12 6 no 0.225 0 0
1 31 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 32 VAL QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 6 no 100.0 100.0 4.656 4.656 0.000 29 7 no 0.021 0 0
1 35 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 36 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 ASN QD 15 no 100.0 92.8 0.086 0.093 0.007 18 1 no 0.172 0 0
1 37 VAL QG 3 no 100.0 100.0 2.190 2.190 0.000 36 13 no 0.051 0 0
1 39 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 41 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.059 0 0
1 44 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QE 94 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.276 0 0
1 46 LEU QB 13 no 10.0 100.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 46 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 47 ASN QB 102 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.108 0 0
1 47 ASN QD 57 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.230 0 0
1 48 GLY QA 23 no 5.0 100.0 0.002 0.002 0.000 16 5 no 0.000 0 0
1 50 MET QG 21 no 90.0 98.8 1.608 1.627 0.019 16 3 no 0.248 0 0
1 52 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 57 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 57 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 60 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 ARG QB 39 no 75.0 99.9 1.383 1.385 0.002 11 2 no 0.108 0 0
1 64 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 65 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLY QA 35 no 85.0 94.7 0.296 0.312 0.017 12 5 no 0.458 0 0
1 67 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 67 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 ASN QD 55 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.089 0 0
1 72 VAL QG 1 no 100.0 100.0 3.646 3.646 0.000 53 10 no 0.000 0 0
1 74 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLN QB 5 no 95.0 99.8 0.737 0.738 0.001 29 5 no 0.075 0 0
1 75 GLN QE 25 no 100.0 99.7 0.961 0.964 0.003 15 3 no 0.138 0 0
1 75 GLN QG 40 no 70.0 99.9 0.119 0.119 0.000 10 0 no 0.048 0 0
1 76 TRP QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 PRO QB 82 no 100.0 99.9 0.555 0.555 0.000 5 0 no 0.078 0 0
1 82 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 TRP QB 43 no 30.0 96.8 0.096 0.099 0.003 10 2 no 0.138 0 0
1 84 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLY QA 38 no 70.0 100.0 0.017 0.017 0.000 11 2 no 0.000 0 0
1 87 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 88 ASN QB 74 no 80.0 99.3 0.168 0.169 0.001 6 1 no 0.129 0 0
1 88 ASN QD 27 no 95.0 0.0 0.000 0.002 0.002 14 0 no 0.133 0 0
1 89 TRP QB 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 90 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 92 GLY QA 24 no 65.0 100.0 0.805 0.805 0.000 15 0 no 0.015 0 0
1 93 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 97 GLN QE 34 no 35.0 99.0 0.220 0.222 0.002 12 4 no 0.154 0 0
1 97 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 98 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 98 ASN QD 11 no 100.0 99.7 1.322 1.325 0.004 21 7 no 0.192 0 0
1 99 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 9 no 100.0 100.0 4.255 4.255 0.000 25 2 no 0.041 0 0
1 102 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ASP QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 109 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 110 GLY QA 10 no 90.0 99.4 1.280 1.288 0.008 24 15 no 0.225 0 0
1 111 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QB 16 no 20.0 91.0 0.008 0.009 0.001 18 6 no 0.094 0 0
1 113 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.030 0 0
1 114 ASN QD 46 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.154 0 0
1 115 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.055 0 0
1 119 TYR QB 26 no 5.0 100.0 0.001 0.001 0.000 15 4 no 0.000 0 0
1 122 GLU QG 98 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.122 0 0
1 124 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ILE QG 32 no 85.0 99.8 0.106 0.106 0.000 14 6 no 0.044 0 0
1 126 GLY QA 20 no 100.0 99.8 0.572 0.573 0.001 17 5 no 0.090 0 0
1 127 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 128 LYS QB 22 no 15.0 100.0 0.008 0.008 0.000 16 4 no 0.000 0 0
1 128 LYS QE 51 no 85.0 99.2 1.018 1.026 0.008 9 3 no 0.167 0 0
1 128 LYS QG 63 no 70.0 100.0 0.388 0.388 0.000 7 4 no 0.000 0 0
1 129 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 131 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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