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 |
|
|
441440 |
2kb3   |
16038 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kb3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.052
_Stereo_assign_list.Total_e_high_states 0.081
_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 9 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 10 PRO QD 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 11 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 13 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 16 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 23 LEU QB 94 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.092 0 0
1 23 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 27 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 84 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.197 0 0
1 41 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.143 0 0
1 43 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.100 0 0
1 43 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 46 SER QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 48 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 48 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 52 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 53 ARG QG 76 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 55 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 60 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 63 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 21 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.124 0 0
1 65 GLN QG 20 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.238 0 0
1 72 ARG QB 71 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 72 ARG QG 19 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.087 0 0
1 75 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 75 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 76 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASP QB 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 78 ILE QG 69 no 46.7 99.5 0.029 0.029 0.000 2 0 no 0.064 0 0
1 80 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 88 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 98 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLU QG 60 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.118 0 0
1 99 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 100 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 104 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 107 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 108 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 111 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ARG QG 51 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.251 0 0
1 115 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 116 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 117 ARG QD 10 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.140 0 0
1 117 ARG QG 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 118 ASN QB 9 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 120 GLN QE 47 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.235 0 0
1 121 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 123 GLN QG 43 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 126 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 127 GLU QB 1 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.149 0 0
1 127 GLU QG 7 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.141 0 0
1 128 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 132 LYS QB 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 133 PHE QB 5 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 134 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 PHE QB 4 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 PRO QB 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 141 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 143 GLU QB 35 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.158 0 0
1 143 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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