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 |
|
|
370603 |
1bxp   |
4195 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bxp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 1.023
_Stereo_assign_list.Total_e_high_states 37.995
_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 2 VAL QG 10 no 90.0 95.8 0.137 0.143 0.006 13 0 no 0.110 0 0
1 3 CYS QB 15 no 100.0 97.7 4.447 4.551 0.104 10 2 no 0.328 0 0
1 4 HIS QB 14 no 100.0 51.5 0.072 0.140 0.068 10 0 no 0.302 0 0
1 9 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 28 no 0.0 0.0 0.000 0.052 0.052 8 4 no 0.400 0 0
1 10 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 10 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 SER QB 74 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.149 0 0
1 14 VAL QG 54 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.258 0 0
1 16 CYS QB 53 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.161 0 0
1 17 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLY QA 27 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.170 0 0
1 21 ASN QB 26 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.389 0 0
1 21 ASN QD 29 no 100.0 98.0 0.447 0.456 0.009 8 8 no 0.170 0 0
1 22 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 22 LEU QD 1 no 100.0 99.3 7.204 7.252 0.048 24 4 no 0.264 0 0
1 23 CYS QB 9 no 65.0 82.1 0.100 0.122 0.022 13 0 no 0.172 0 0
1 24 TYR QB 8 no 100.0 43.4 0.006 0.015 0.008 13 0 no 0.166 0 0
1 25 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 26 LYS QB 11 no 100.0 98.3 1.432 1.457 0.025 12 0 no 0.210 0 0
1 27 MET QB 36 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.181 0 0
1 27 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 28 TRP QB 13 no 100.0 0.0 0.000 0.155 0.155 10 0 no 0.476 0 0
1 29 CYS QB 21 no 0.0 0.0 0.000 0.018 0.018 8 0 no 0.259 0 0
1 30 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
1 32 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QB 35 no 55.0 98.9 0.019 0.020 0.000 6 0 no 0.044 0 0
1 36 ARG QG 49 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 37 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 34 no 65.0 49.0 0.010 0.020 0.010 6 0 no 0.314 0 0
1 39 VAL QG 6 no 100.0 0.0 0.000 0.005 0.005 14 0 no 0.121 0 0
1 40 VAL QG 2 no 100.0 98.7 8.928 9.042 0.114 20 6 no 0.325 0 0
1 41 GLU QB 12 no 100.0 98.3 3.826 3.893 0.067 11 0 no 0.381 0 0
1 42 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 7 no 100.0 98.7 0.862 0.873 0.011 14 4 no 0.181 0 0
1 43 GLY QA 19 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.171 0 0
1 44 CYS QB 33 no 100.0 0.0 0.000 0.031 0.031 6 0 no 0.189 0 0
1 49 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.051 0 0
1 49 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 56 no 85.0 100.0 0.903 0.903 0.000 3 0 no 0.044 0 0
1 56 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 VAL QG 5 no 90.0 5.3 0.000 0.005 0.005 14 0 no 0.234 0 0
1 59 CYS QB 16 no 100.0 94.4 1.526 1.617 0.091 10 4 no 0.345 0 0
1 60 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 SER QB 46 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.137 0 0
1 63 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 65 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 66 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.053 0 0
1 66 ASN QD 3 no 100.0 0.0 0.000 0.017 0.017 20 8 no 0.181 0 0
1 67 PRO QD 62 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.206 0 0
1 69 PRO QD 24 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.099 0 0
1 70 LYS QB 40 no 10.0 79.3 0.000 0.000 0.000 5 1 no 0.028 0 0
1 70 LYS QG 61 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0
1 71 GLN QB 23 no 100.0 0.0 0.000 0.014 0.014 8 4 no 0.257 0 0
1 71 GLN QE 17 no 0.0 0.0 0.000 0.009 0.009 10 6 no 0.151 0 0
1 73 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 TYR QB 31 no 25.0 53.2 0.006 0.012 0.006 7 0 no 0.137 0 0
2 4 TYR QB 18 no 100.0 93.5 0.006 0.006 0.000 8 0 no 0.127 0 0
2 6 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 LEU QD 4 no 90.0 99.7 7.036 7.060 0.024 15 3 no 0.236 0 0
2 9 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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