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 |
|
|
522788 |
2lc0   |
17585 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lc0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_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 30
_Stereo_assign_list.Total_e_low_states 0.090
_Stereo_assign_list.Total_e_high_states 19.700
_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 8 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 10 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 11 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 17 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 17 GLN QG 72 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.111 0 0
1 19 VAL QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PHE QB 71 no 100.0 99.4 1.408 1.416 0.008 4 0 no 0.121 0 0
1 25 ARG QB 70 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.070 0 0
1 25 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QG 115 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 27 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 1 no 100.0 99.9 3.925 3.928 0.002 18 0 no 0.159 0 0
1 37 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 37 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 39 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 42 ARG QD 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.174 0 0
1 42 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 43 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 43 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 48 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 49 GLN QB 63 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.106 0 0
1 49 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 51 LEU QB 41 no 100.0 100.0 0.353 0.353 0.000 5 1 no 0.000 0 0
1 51 LEU QD 4 no 100.0 99.8 0.469 0.470 0.001 13 5 no 0.062 0 0
1 52 GLN QB 61 no 100.0 100.0 0.884 0.885 0.000 4 0 no 0.019 0 0
1 53 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 54 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QG 21 no 100.0 99.8 1.416 1.419 0.003 8 4 no 0.144 0 0
1 56 LEU QB 22 no 100.0 100.0 2.194 2.194 0.000 7 0 no 0.000 0 0
1 56 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 57 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 57 LEU QD 7 no 0.0 0.0 0.000 0.000 0.000 12 6 no 0.053 0 0
1 59 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QB 17 no 100.0 99.9 0.653 0.653 0.000 8 0 no 0.059 0 0
1 61 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 61 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 8 no 100.0 100.0 0.889 0.889 0.000 11 1 no 0.038 0 0
1 66 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.031 0 0
1 67 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 69 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 71 PHE QB 19 no 100.0 99.8 0.536 0.537 0.001 8 1 no 0.086 0 0
1 72 GLU QB 32 no 93.3 0.0 0.000 0.004 0.004 6 0 no 0.105 0 0
1 72 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.094 0 0
1 73 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 74 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 78 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 80 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 82 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 85 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QB 93 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 87 ARG QD 29 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.139 0 0
1 87 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 89 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.075 0 0
1 91 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ILE QG 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.162 0 0
1 94 GLN QB 27 no 100.0 99.7 1.228 1.232 0.004 6 0 no 0.114 0 0
1 94 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 6 no 100.0 99.7 1.670 1.675 0.006 12 4 no 0.093 0 0
1 95 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 96 GLN QB 15 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.084 0 0
1 96 GLN QE 3 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.059 0 0
1 96 GLN QG 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.231 0 0
1 98 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 99 GLN QB 11 no 100.0 100.0 1.949 1.949 0.000 9 0 no 0.070 0 0
1 99 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.082 0 0
1 99 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 101 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.053 0 0
1 105 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 VAL QG 14 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.133 0 0
1 107 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ARG QD 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 107 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 109 GLU QG 9 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.068 0 0
1 110 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 110 GLN QG 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 111 SER QB 13 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.101 0 0
1 112 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 113 ASN QB 47 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.117 0 0
1 114 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 115 HIS QB 40 no 100.0 99.6 0.622 0.625 0.002 5 0 no 0.109 0 0
1 118 GLN QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 118 GLN QE 81 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.194 0 0
1 118 GLN QG 44 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 119 PHE QB 12 no 100.0 99.6 1.260 1.265 0.005 9 2 no 0.111 0 0
1 120 ARG QB 80 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 120 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 ARG QD 24 no 0.0 0.0 0.000 0.016 0.016 6 0 no 0.295 0 0
1 122 ARG QG 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 123 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 125 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.061 0 0
1 126 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 126 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 127 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 PRO QG 125 no 96.7 100.0 0.153 0.153 0.000 1 0 no 0.028 0 0
1 128 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 130 GLU QG 42 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.116 0 0
stop_
save_
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