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 |
|
|
484700 |
2joz   |
15211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2joz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.058
_Stereo_assign_list.Total_e_high_states 51.094
_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 4 VAL QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 95 no 0.0 0.0 0.000 0.030 0.030 4 0 no 0.323 0 0
1 15 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 16 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 18 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TRP QB 43 no 100.0 99.9 1.038 1.039 0.001 8 2 no 0.094 0 0
1 22 ASP QB 24 no 60.0 97.8 0.147 0.150 0.003 10 3 no 0.129 0 0
1 23 GLU QB 38 no 70.0 7.8 0.021 0.274 0.252 8 1 yes 1.311 1 6
1 23 GLU QG 31 no 70.0 62.9 0.967 1.536 0.569 9 3 yes 1.832 4 10
1 25 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 27 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 28 GLY QA 102 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.051 0 0
1 29 PRO QB 54 no 45.0 93.3 0.288 0.308 0.021 7 0 no 0.363 0 0
1 29 PRO QD 101 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.051 0 0
1 31 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LYS QB 90 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.140 0 0
1 34 LYS QG 89 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.246 0 0
1 35 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 38 VAL QG 4 no 100.0 99.8 9.533 9.553 0.020 33 11 no 0.317 0 0
1 40 PHE QB 103 no 85.0 99.5 0.516 0.519 0.002 3 0 no 0.212 0 0
1 42 GLU QB 88 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.239 0 0
1 43 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 87 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.114 0 0
1 45 VAL QG 5 no 100.0 99.5 2.301 2.312 0.011 28 3 no 0.181 0 0
1 46 VAL QG 1 no 100.0 23.1 1.390 6.003 4.614 37 10 yes 2.220 24 52
1 47 GLU QB 51 no 75.0 76.9 0.023 0.029 0.007 8 4 no 0.269 0 0
1 47 GLU QG 42 no 100.0 0.0 0.000 0.031 0.031 8 2 no 0.269 0 0
1 49 GLU QB 62 no 100.0 95.9 0.010 0.010 0.000 6 0 no 0.081 0 0
1 49 GLU QG 41 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.172 0 0
1 50 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 MET QB 22 no 100.0 97.8 0.371 0.380 0.008 10 2 no 0.216 0 0
1 52 GLU QB 119 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.173 0 0
1 54 ARG QB 37 no 40.0 65.5 0.121 0.185 0.064 8 1 no 0.462 0 0
1 54 ARG QG 23 no 65.0 84.9 0.574 0.676 0.102 10 3 no 0.337 0 0
1 55 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 56 GLU QB 35 no 100.0 96.3 0.318 0.330 0.012 8 0 no 0.150 0 0
1 56 GLU QG 34 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.185 0 0
1 57 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLN QB 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 58 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 GLN QG 27 no 60.0 0.0 0.000 7.379 7.379 10 4 yes 1.788 23 40
1 59 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.060 0 0
1 59 LEU QD 8 no 100.0 100.0 2.202 2.202 0.000 25 8 no 0.000 0 0
1 60 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.060 0 0
1 61 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 62 MET QB 53 no 90.0 100.0 0.047 0.047 0.000 7 0 no 0.000 0 0
1 62 MET QG 85 no 0.0 0.0 0.000 0.047 0.047 4 0 no 0.436 0 0
1 65 LYS QG 65 no 100.0 0.0 0.000 0.062 0.062 6 2 no 0.551 0 1
1 66 VAL QG 9 no 100.0 100.0 1.884 1.884 0.000 22 4 no 0.001 0 0
1 67 ILE QG 30 no 100.0 68.7 0.112 0.163 0.051 9 0 no 0.274 0 0
1 68 SER QB 16 no 100.0 0.0 0.000 0.047 0.047 12 4 no 0.290 0 0
1 69 GLN QB 33 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.186 0 0
1 69 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 70 SER QB 20 no 0.0 0.0 0.000 0.007 0.007 10 0 no 0.124 0 0
1 72 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 74 SER QB 26 no 5.0 0.0 0.000 0.302 0.302 10 4 yes 1.477 2 5
1 75 ILE QG 18 no 100.0 93.6 0.182 0.194 0.012 11 1 no 0.252 0 0
1 76 GLU QB 12 no 100.0 93.8 0.882 0.941 0.058 15 4 no 0.290 0 0
1 76 GLU QG 32 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.346 0 0
1 77 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 GLN QE 49 no 100.0 0.0 0.000 0.016 0.016 8 4 no 0.274 0 0
1 78 GLN QG 40 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.094 0 0
1 79 TYR QB 72 yes 100.0 86.7 0.300 0.346 0.046 5 1 no 0.646 0 2
1 80 LEU QB 73 no 100.0 100.0 0.097 0.097 0.000 5 2 no 0.000 0 0
1 80 LEU QD 6 no 100.0 99.5 1.143 1.149 0.006 28 8 no 0.184 0 0
1 82 PRO QB 130 no 100.0 99.9 0.407 0.407 0.000 1 0 no 0.049 0 0
1 82 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 TYR QB 96 no 15.0 60.2 0.027 0.046 0.018 4 1 no 0.646 0 2
1 84 TYR QB 39 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.160 0 0
1 85 PRO QB 100 no 100.0 0.0 0.000 0.016 0.016 4 4 no 0.274 0 0
1 85 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LEU QD 7 no 95.0 99.9 1.392 1.393 0.001 26 10 no 0.121 0 0
1 87 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QD 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.092 0 0
1 87 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 SER QB 10 no 0.0 0.0 0.000 0.074 0.074 20 8 no 0.309 0 0
1 90 LEU QB 71 no 100.0 99.8 0.202 0.202 0.000 5 1 no 0.062 0 0
1 90 LEU QD 2 no 100.0 100.0 2.801 2.801 0.000 36 10 no 0.004 0 0
1 91 LYS QB 15 no 55.0 19.2 0.005 0.025 0.020 12 0 no 0.313 0 0
1 91 LYS QG 48 no 0.0 0.0 0.000 0.342 0.342 8 4 no 0.318 0 0
1 92 ARG QB 47 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.341 0 0
1 92 ARG QD 67 no 100.0 0.0 0.000 0.015 0.015 6 4 no 0.341 0 0
1 92 ARG QG 58 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.210 0 0
1 93 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 94 GLU QB 64 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.212 0 0
1 95 ASN QB 98 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.242 0 0
1 95 ASN QD 25 no 100.0 99.2 0.461 0.465 0.004 10 4 no 0.212 0 0
1 98 LEU QD 3 no 100.0 100.0 1.921 1.921 0.000 34 8 no 0.000 0 0
1 99 ILE QG 70 no 100.0 96.6 0.200 0.207 0.007 5 0 no 0.166 0 0
1 100 TRP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 101 GLU QB 19 no 0.0 0.0 0.000 0.036 0.036 10 0 no 0.220 0 0
1 101 GLU QG 14 no 100.0 0.0 0.000 0.107 0.107 12 0 no 0.429 0 0
1 102 GLN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLN QE 52 no 100.0 0.0 0.000 0.002 0.002 8 8 no 0.217 0 0
1 102 GLN QG 13 no 95.0 0.0 0.000 0.095 0.095 14 10 no 0.341 0 0
1 103 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 103 ASN QD 28 no 100.0 99.5 3.730 3.751 0.020 10 8 no 0.341 0 0
1 105 GLN QG 57 no 75.0 70.9 0.242 0.342 0.100 6 0 no 0.589 0 1
1 106 ARG QB 56 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.181 0 0
1 107 LYS QD 112 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.383 0 0
1 107 LYS QE 45 no 90.0 0.0 0.000 0.126 0.126 8 4 no 0.523 0 1
1 107 LYS QG 44 no 95.0 0.0 0.000 0.048 0.048 8 4 no 0.523 0 1
1 109 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 MET QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 111 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 111 ARG QG 80 no 0.0 0.0 0.000 0.032 0.032 4 0 no 0.371 0 0
1 112 ILE QG 11 no 100.0 79.0 0.177 0.224 0.047 16 3 no 0.261 0 0
1 113 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 115 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LYS QG 77 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.169 0 0
1 118 ARG QB 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.171 0 0
1 119 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QB 75 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.213 0 0
1 121 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 ASP QB 74 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.253 0 0
1 123 GLU QB 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 124 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LEU QD 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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