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 |
|
|
568525 |
2mdk   |
19489 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_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 10
_Stereo_assign_list.Total_e_low_states 0.115
_Stereo_assign_list.Total_e_high_states 13.709
_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 LYS QB 106 no 30.0 96.8 0.006 0.006 0.000 1 0 no 0.038 0 0
1 3 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 VAL QG 32 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 8 LEU QB 104 no 30.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 8 LEU QD 31 no 10.0 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0
1 9 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 PRO QB 102 no 60.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 12 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 HIS QB 98 no 10.0 90.9 0.017 0.018 0.002 1 0 no 0.104 0 0
1 15 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 GLU QG 96 no 20.0 100.0 0.036 0.036 0.000 1 0 no 0.000 0 0
1 16 LEU QB 95 no 10.0 55.5 0.000 0.001 0.000 1 0 no 0.052 0 0
1 16 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 94 no 50.0 100.0 0.036 0.036 0.000 1 0 no 0.004 0 0
1 17 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 GLY QA 92 no 60.0 91.4 0.182 0.200 0.017 1 0 no 0.187 0 0
1 21 PRO QB 91 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.082 0 0
1 21 PRO QD 90 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.007 0 0
1 21 PRO QG 89 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.052 0 0
1 22 PHE QB 88 no 40.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 24 ASP QB 29 no 40.0 95.7 0.005 0.005 0.000 2 0 no 0.046 0 0
1 25 VAL QG 87 no 40.0 99.1 0.218 0.220 0.002 1 0 no 0.141 0 0
1 26 VAL QG 28 no 60.0 100.0 0.159 0.159 0.000 2 0 no 0.000 0 0
1 30 LEU QD 27 no 100.0 99.8 1.308 1.310 0.002 2 0 no 0.072 0 0
1 32 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 ASN QB 84 no 30.0 100.0 0.127 0.128 0.000 1 0 no 0.011 0 0
1 35 PRO QB 83 no 50.0 100.0 0.029 0.029 0.000 1 0 no 0.000 0 0
1 35 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 ARG QB 81 no 60.0 99.4 0.075 0.075 0.000 1 0 no 0.063 0 0
1 38 ARG QD 80 no 40.0 100.0 0.083 0.083 0.000 1 0 no 0.000 0 0
1 38 ARG QG 79 no 10.0 99.2 0.003 0.003 0.000 1 0 no 0.011 0 0
1 39 ASN QB 78 no 60.0 100.0 0.167 0.167 0.000 1 0 no 0.000 0 0
1 41 CYS QB 77 no 60.0 100.0 0.083 0.083 0.000 1 0 no 0.005 0 0
1 42 PHE QB 76 no 40.0 100.0 0.143 0.143 0.000 1 0 no 0.026 0 0
1 43 LYS QB 26 no 100.0 99.3 1.158 1.166 0.008 2 0 no 0.182 0 0
1 44 VAL QG 3 no 100.0 99.9 1.926 1.928 0.001 4 0 no 0.055 0 0
1 45 LYS QB 75 no 80.0 100.0 0.266 0.266 0.000 1 0 no 0.007 0 0
1 49 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 TYR QB 73 no 20.0 100.0 0.021 0.021 0.000 1 0 no 0.000 0 0
1 53 CYS QB 72 no 100.0 86.1 0.002 0.002 0.000 1 0 no 0.086 0 0
1 54 VAL QG 25 no 40.0 99.9 0.124 0.124 0.000 2 0 no 0.027 0 0
1 55 ARG QB 71 no 90.0 47.9 0.001 0.002 0.001 1 0 no 0.119 0 0
1 55 ARG QG 70 no 20.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 56 SER QB 69 no 50.0 96.1 0.029 0.030 0.001 1 0 no 0.092 0 0
1 58 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 GLY QA 2 no 20.0 91.8 0.246 0.268 0.022 4 0 no 0.433 0 0
1 62 ASP QB 24 no 20.0 100.0 0.003 0.003 0.000 2 0 no 0.003 0 0
1 64 GLY QA 5 no 90.0 99.4 0.989 0.995 0.006 3 0 no 0.178 0 0
1 66 SER QB 67 no 70.0 100.0 0.023 0.023 0.000 1 0 no 0.000 0 0
1 69 VAL QG 23 no 50.0 99.9 0.134 0.135 0.000 2 0 no 0.032 0 0
1 75 PRO QB 66 no 90.0 22.0 0.000 0.000 0.000 1 0 no 0.022 0 0
1 75 PRO QG 65 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 PHE QB 22 no 30.0 100.0 0.068 0.068 0.000 2 0 no 0.015 0 0
1 77 ASP QB 64 no 20.0 99.7 0.001 0.001 0.000 1 0 no 0.005 0 0
1 78 TYR QB 63 no 50.0 99.3 0.033 0.034 0.000 1 0 no 0.048 0 0
1 80 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 ASN QB 61 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.071 0 0
1 83 LYS QB 60 no 30.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 84 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 LYS QB 58 no 80.0 95.5 0.105 0.110 0.005 1 0 no 0.110 0 0
1 86 HIS QB 57 no 20.0 96.9 0.001 0.001 0.000 1 0 no 0.017 0 0
1 87 LYS QB 20 no 20.0 87.9 0.003 0.004 0.000 2 0 no 0.057 0 0
1 88 PHE QB 56 no 60.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 90 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 SER QB 54 no 40.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 MET QB 53 no 60.0 99.9 0.016 0.016 0.000 1 0 no 0.015 0 0
1 93 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 PHE QE 50 no 80.0 99.9 2.076 2.077 0.001 1 0 no 0.090 0 0
1 96 PRO QB 49 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 96 PRO QD 18 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 96 PRO QG 48 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.015 0 0
1 98 ASP QB 17 no 30.0 99.9 0.065 0.065 0.000 2 0 no 0.029 0 0
1 101 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 GLU QB 46 no 20.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 105 VAL QG 1 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.132 0 0
1 106 TRP QB 16 no 80.0 100.0 0.194 0.194 0.000 2 0 no 0.000 0 0
1 107 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LYS QD 45 no 30.0 100.0 0.087 0.087 0.000 1 0 no 0.000 0 0
1 107 LYS QG 44 no 10.0 100.0 0.035 0.035 0.000 1 0 no 0.001 0 0
1 108 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 GLU QG 42 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.016 0 0
1 110 LYS QB 41 no 10.0 78.8 0.001 0.001 0.000 1 0 no 0.045 0 0
1 110 LYS QD 14 no 90.0 99.9 0.652 0.653 0.001 2 0 no 0.053 0 0
1 110 LYS QG 13 no 90.0 99.8 1.320 1.323 0.003 2 0 no 0.167 0 0
1 111 PRO QB 12 no 70.0 98.8 0.040 0.040 0.000 2 0 no 0.046 0 0
1 111 PRO QD 11 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.133 0 0
1 113 ASP QB 10 no 10.0 88.1 0.000 0.000 0.000 2 0 no 0.002 0 0
1 114 LEU QB 9 no 30.0 97.7 0.001 0.001 0.000 2 0 no 0.013 0 0
1 114 LEU QD 40 no 20.0 100.0 0.074 0.074 0.000 1 0 no 0.000 0 0
1 115 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 SER QB 8 no 100.0 96.1 0.791 0.823 0.032 2 0 no 0.210 0 0
1 118 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 LEU QB 7 no 50.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 119 LEU QD 4 no 100.0 99.5 0.139 0.139 0.001 3 0 no 0.077 0 0
1 121 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 VAL QG 6 no 60.0 100.0 0.210 0.210 0.000 2 0 no 0.000 0 0
1 123 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 124 GLU QB 34 no 10.0 99.0 0.001 0.001 0.000 1 0 no 0.009 0 0
1 124 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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