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 |
|
|
589936 |
2mqm   |
25039 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 0.174
_Stereo_assign_list.Total_e_high_states 78.470
_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 3 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 84 no 100.0 100.0 2.124 2.125 0.001 5 0 no 0.066 0 0
1 16 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 16 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.053 0 0
1 17 SER QB 4 no 100.0 100.0 2.145 2.145 0.000 25 2 no 0.000 0 0
1 18 VAL QG 83 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.065 0 0
1 19 LEU QB 16 no 95.0 99.2 0.068 0.069 0.001 19 4 no 0.053 0 0
1 19 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.000 0 0
1 20 LEU QB 8 no 100.0 100.0 2.781 2.781 0.000 24 8 no 0.007 0 0
1 20 LEU QD 64 no 0.0 0.0 0.000 0.004 0.004 10 4 no 0.143 0 0
1 21 PHE QB 38 no 100.0 100.0 1.046 1.046 0.000 15 1 no 0.044 0 0
1 23 ILE QG 24 no 95.0 96.4 0.225 0.233 0.008 17 1 no 0.153 0 0
1 24 LEU QB 21 no 100.0 99.9 0.174 0.174 0.000 18 7 no 0.044 0 0
1 24 LEU QD 45 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.086 0 0
1 25 ASN QB 5 no 80.0 99.9 0.095 0.095 0.000 25 6 no 0.037 0 0
1 25 ASN QD 39 no 100.0 100.0 3.113 3.114 0.001 15 7 no 0.056 0 0
1 26 PRO QB 48 no 95.0 100.0 0.197 0.197 0.000 13 4 no 0.016 0 0
1 26 PRO QD 57 no 100.0 100.0 0.218 0.218 0.000 12 2 no 0.000 0 0
1 27 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 28 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 ILE QG 43 no 20.0 100.0 0.016 0.016 0.000 14 4 no 0.000 0 0
1 34 VAL QG 3 no 100.0 99.9 10.066 10.071 0.005 36 6 no 0.112 0 0
1 35 LEU QB 20 no 100.0 100.0 0.372 0.372 0.000 18 4 no 0.000 0 0
1 35 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 36 TYR QB 46 no 100.0 100.0 0.140 0.140 0.000 13 0 no 0.012 0 0
1 38 ILE QG 34 no 100.0 99.7 1.605 1.609 0.004 16 1 no 0.093 0 0
1 39 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ASN QB 37 no 100.0 100.0 0.486 0.486 0.000 16 5 no 0.005 0 0
1 40 ASN QD 63 no 100.0 99.5 1.352 1.359 0.007 10 2 no 0.122 0 0
1 41 PRO QB 100 no 95.0 100.0 0.044 0.044 0.000 3 0 no 0.000 0 0
1 41 PRO QD 36 no 100.0 75.3 0.020 0.027 0.007 16 5 no 0.122 0 0
1 41 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 CYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QB 30 no 100.0 100.0 3.023 3.024 0.001 17 8 no 0.085 0 0
1 44 PRO QG 111 no 85.0 99.4 0.081 0.082 0.001 2 0 no 0.102 0 0
1 45 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 46 GLN QB 42 no 95.0 100.0 0.015 0.015 0.000 14 4 no 0.000 0 0
1 46 GLN QE 10 no 100.0 99.4 1.061 1.067 0.006 22 9 no 0.109 0 0
1 46 GLN QG 25 no 100.0 100.0 0.055 0.055 0.000 17 2 no 0.000 0 0
1 47 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 47 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 ILE QG 22 no 100.0 100.0 0.160 0.160 0.000 17 0 no 0.022 0 0
1 49 VAL QG 52 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.109 0 0
1 51 PHE QB 47 no 95.0 100.0 0.393 0.393 0.000 13 3 no 0.000 0 0
1 52 ARG QD 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 52 ARG QG 73 no 20.0 57.5 0.001 0.003 0.001 7 0 no 0.117 0 0
1 56 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.016 0 0
1 57 GLN QB 29 no 100.0 99.8 0.603 0.605 0.001 17 7 no 0.135 0 0
1 57 GLN QE 44 no 100.0 100.0 1.051 1.052 0.000 14 6 no 0.050 0 0
1 57 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 MET QB 26 no 100.0 100.0 3.286 3.287 0.001 17 3 no 0.082 0 0
1 59 MET QG 12 no 100.0 100.0 1.223 1.223 0.000 20 5 no 0.000 0 0
1 60 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.032 0 0
1 61 GLU QB 62 no 100.0 100.0 0.170 0.170 0.000 10 2 no 0.000 0 0
1 61 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 63 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 6 no 100.0 0.0 0.000 0.001 0.001 24 4 no 0.068 0 0
1 66 GLN QB 93 no 100.0 100.0 1.362 1.362 0.000 4 0 no 0.000 0 0
1 66 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 SER QB 11 no 100.0 100.0 0.136 0.136 0.000 21 4 no 0.000 0 0
1 69 GLN QB 15 no 100.0 99.6 1.378 1.384 0.006 19 3 no 0.084 0 0
1 69 GLN QE 35 no 100.0 99.7 0.318 0.319 0.001 16 5 no 0.063 0 0
1 69 GLN QG 27 no 100.0 100.0 0.092 0.092 0.000 17 4 no 0.000 0 0
1 70 ARG QD 68 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.135 0 0
1 70 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QB 17 no 100.0 100.0 4.388 4.390 0.002 19 6 no 0.151 0 0
1 72 LYS QD 14 no 5.0 97.2 0.258 0.266 0.007 19 2 no 0.311 0 0
1 72 LYS QE 82 no 100.0 0.0 0.000 0.045 0.045 6 2 no 0.232 0 0
1 72 LYS QG 40 no 100.0 100.0 1.677 1.677 0.000 14 0 no 0.011 0 0
1 75 LEU QB 28 no 100.0 100.0 1.122 1.122 0.000 17 6 no 0.004 0 0
1 75 LEU QD 2 no 100.0 100.0 6.853 6.853 0.000 37 4 no 0.019 0 0
1 76 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ILE QG 53 no 70.0 100.0 0.060 0.060 0.000 12 1 no 0.000 0 0
1 81 TYR QB 66 no 85.0 100.0 0.944 0.944 0.000 9 0 no 0.000 0 0
1 84 CYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.064 0 0
1 87 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 LEU QD 50 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.106 0 0
1 88 LYS QB 32 no 100.0 100.0 0.593 0.593 0.000 16 0 no 0.000 0 0
1 88 LYS QG 55 no 40.0 93.0 0.035 0.037 0.003 12 2 no 0.103 0 0
1 89 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 90 GLU QB 70 no 100.0 100.0 0.042 0.042 0.000 8 2 no 0.007 0 0
1 90 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 91 TYR QB 65 no 100.0 100.0 0.762 0.762 0.000 9 0 no 0.037 0 0
1 93 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 94 PRO QD 54 no 100.0 100.0 0.492 0.492 0.000 12 2 no 0.000 0 0
1 94 PRO QG 74 no 100.0 98.0 0.330 0.337 0.007 7 1 no 0.141 0 0
1 97 LEU QB 18 no 100.0 98.9 0.874 0.884 0.010 19 9 no 0.180 0 0
1 97 LEU QD 1 no 100.0 99.9 13.867 13.875 0.008 45 15 no 0.115 0 0
1 99 VAL QG 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 100 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QG 99 no 20.0 79.0 0.012 0.015 0.003 3 0 no 0.094 0 0
1 102 ASN QB 23 no 100.0 99.9 0.681 0.682 0.001 17 1 no 0.074 0 0
1 102 ASN QD 31 no 95.0 99.9 0.521 0.522 0.000 16 0 no 0.057 0 0
1 103 ASP QB 61 no 100.0 100.0 1.793 1.793 0.000 10 1 no 0.000 0 0
1 104 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 TRP QB 19 no 100.0 99.5 2.259 2.269 0.010 18 0 no 0.117 0 0
1 108 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 109 TYR QB 59 no 80.0 99.1 0.038 0.038 0.000 11 0 no 0.063 0 0
1 111 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASN QD 102 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.139 0 0
1 112 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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