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 |
|
|
597240 |
2mzt   |
25499 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.9
_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 0.159
_Stereo_assign_list.Total_e_high_states 26.775
_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 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ARG QB 84 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.155 0 0
1 8 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QG 82 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 10 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QB 41 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 13 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 14 VAL QG 27 no 100.0 0.0 0.000 0.011 0.011 10 0 no 0.154 0 0
1 15 VAL QG 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.042 0 0
1 16 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 20 ARG QD 105 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.091 0 0
1 21 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASN QD 32 no 5.0 0.0 0.000 0.004 0.004 10 4 no 0.096 0 0
1 22 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 22 ARG QD 78 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.066 0 0
1 23 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.039 0 0
1 23 LEU QD 9 no 95.0 0.0 0.000 0.001 0.001 18 4 no 0.043 0 0
1 24 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 25 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 27 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.028 0 0
1 28 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.098 0 0
1 28 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 29 LEU QD 26 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.034 0 0
1 30 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 35 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 35 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 36 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASP QB 25 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.028 0 0
1 38 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LEU QD 2 no 25.0 0.0 0.000 0.012 0.012 36 4 no 0.082 0 0
1 39 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 41 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 41 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.015 0 0
1 42 PHE QB 11 no 100.0 0.0 0.000 0.004 0.004 16 8 no 0.097 0 0
1 43 GLU QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.033 0 0
1 43 GLU QG 15 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.079 0 0
1 45 ILE QG 51 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.095 0 0
1 47 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0
1 48 VAL QG 3 no 100.0 0.0 0.000 0.003 0.003 34 12 no 0.063 0 0
1 49 ASN QB 98 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.116 0 0
1 49 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 24 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.059 0 0
1 50 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 52 GLU QB 38 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.087 0 0
1 52 GLU QG 12 no 0.0 0.0 0.000 0.002 0.002 14 0 no 0.079 0 0
1 53 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 LEU QD 6 no 0.0 0.0 0.000 0.005 0.005 20 4 no 0.106 0 0
1 54 ARG QB 14 no 90.0 0.0 0.000 0.012 0.012 14 4 no 0.115 0 0
1 54 ARG QD 29 no 0.0 0.0 0.000 0.012 0.012 10 4 no 0.171 0 0
1 54 ARG QG 72 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 56 ASP QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 58 LYS QB 71 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 59 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 63 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 66 VAL QG 7 no 0.0 0.0 0.000 0.000 0.000 18 0 no 0.027 0 0
1 67 VAL QG 1 no 100.0 0.0 0.000 0.003 0.003 42 8 no 0.074 0 0
1 68 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 68 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 69 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 70 ASP QB 43 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.072 0 0
1 71 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 72 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 17 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.028 0 0
1 78 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 79 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 81 ARG QG 48 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.118 0 0
1 82 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 82 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.044 0 0
1 83 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 83 ASN QD 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 85 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 87 TYR QB 19 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.065 0 0
1 88 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 90 CYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 92 LEU QD 16 no 100.0 0.0 0.000 0.004 0.004 14 8 no 0.082 0 0
1 93 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 94 ILE QG 20 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.055 0 0
1 95 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 TYR QB 59 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.060 0 0
1 96 TYR QD 10 yes 100.0 100.0 9.030 9.032 0.002 17 0 no 0.052 0 0
1 96 TYR QE 4 yes 100.0 99.9 17.586 17.598 0.012 21 0 no 0.151 0 0
1 98 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 98 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 99 ARG QB 58 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.117 0 0
1 99 ARG QD 57 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.117 0 0
1 99 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 100 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.055 0 0
1 100 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
stop_
save_
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