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 |
|
|
478352 |
2kno   |
16472 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kno
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_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 0.153
_Stereo_assign_list.Total_e_high_states 84.716
_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 17 ASP QB 83 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 19 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 20 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.095 0 0
1 21 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 23 TYR QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 24 LYS QE 41 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.076 0 0
1 25 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 25 PRO QD 88 no 100.0 100.0 0.582 0.582 0.000 3 0 no 0.046 0 0
1 25 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.092 0 0
1 28 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 29 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 30 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLN QB 9 no 100.0 99.9 1.534 1.535 0.001 18 4 no 0.085 0 0
1 33 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QD 63 no 100.0 0.0 0.000 0.014 0.014 6 4 no 0.305 0 0
1 36 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.017 0 0
1 36 LEU QD 22 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.044 0 0
1 37 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 37 LYS QE 28 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.096 0 0
1 37 LYS QG 14 no 100.0 100.0 3.241 3.241 0.000 15 2 no 0.022 0 0
1 39 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 39 LYS QE 61 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.081 0 0
1 39 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QB 26 no 85.0 99.8 0.049 0.049 0.000 10 0 no 0.045 0 0
1 44 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.043 0 0
1 46 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QB 55 no 100.0 100.0 2.699 2.699 0.000 6 2 no 0.043 0 0
1 47 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 48 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 HIS QB 53 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.166 0 0
1 52 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 53 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TYR QB 18 no 100.0 100.0 0.458 0.458 0.000 13 0 no 0.000 0 0
1 57 GLY QA 15 no 100.0 99.5 1.033 1.039 0.006 14 4 no 0.115 0 0
1 58 LEU QB 19 no 100.0 100.0 0.712 0.712 0.000 13 6 no 0.000 0 0
1 58 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 22 14 no 0.090 0 0
1 60 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 60 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 61 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.045 0 0
1 62 VAL QG 2 no 100.0 100.0 20.555 20.557 0.001 37 3 no 0.094 0 0
1 65 PRO QD 31 no 100.0 99.5 6.659 6.691 0.032 10 4 no 0.310 0 0
1 65 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 66 PRO QB 33 no 100.0 98.0 1.675 1.709 0.034 9 4 no 0.310 0 0
1 67 PRO QD 43 no 100.0 99.9 2.108 2.111 0.003 7 3 no 0.175 0 0
1 68 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 71 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TRP QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 73 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 73 LYS QG 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 74 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 75 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.032 0 0
1 76 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 77 VAL QG 12 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.147 0 0
1 78 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 GLU QG 40 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.147 0 0
1 79 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QG 102 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.115 0 0
1 80 LEU QB 7 no 100.0 100.0 6.099 6.100 0.001 20 6 no 0.051 0 0
1 80 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.014 0 0
1 81 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.022 0 0
1 82 ARG QB 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 82 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PHE QB 11 no 100.0 100.0 2.112 2.112 0.000 17 5 no 0.028 0 0
1 85 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 LEU QD 3 no 85.0 0.0 0.000 0.005 0.005 32 16 no 0.095 0 0
1 87 GLU QG 30 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.059 0 0
1 89 GLY QA 39 no 100.0 100.0 0.259 0.259 0.000 8 4 no 0.042 0 0
1 90 PRO QB 87 no 100.0 100.0 0.714 0.714 0.000 3 0 no 0.017 0 0
1 90 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.042 0 0
1 91 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.069 0 0
1 91 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 92 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.045 0 0
1 93 VAL QG 13 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.059 0 0
1 94 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 94 LYS QE 48 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.096 0 0
1 95 ILE QG 20 no 100.0 100.0 1.370 1.370 0.000 12 3 no 0.028 0 0
1 96 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 96 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.047 0 0
1 99 PRO QD 29 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.075 0 0
1 99 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 102 PRO QB 99 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.159 0 0
1 102 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 103 TYR QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 104 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 106 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 107 LEU QB 4 no 100.0 100.0 2.322 2.322 0.000 29 9 no 0.019 0 0
1 107 LEU QD 5 no 0.0 0.0 0.000 0.002 0.002 26 6 no 0.114 0 0
1 110 LEU QD 32 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.030 0 0
1 111 VAL QG 1 no 100.0 100.0 29.941 29.943 0.002 41 7 no 0.090 0 0
1 114 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 115 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 116 ILE QG 24 no 100.0 100.0 0.442 0.442 0.000 11 2 no 0.026 0 0
1 117 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 118 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 119 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 120 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 121 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 121 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.050 0 0
1 122 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 122 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 123 CYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 124 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 125 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.033 0 0
1 126 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 126 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 127 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 128 PRO QB 91 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.161 0 0
1 129 SER QB 44 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.142 0 0
1 130 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 131 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
stop_
save_
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