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 |
|
|
395073 |
1rl5   |
5989 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rl5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 8.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.677
_Stereo_assign_list.Total_e_high_states 59.763
_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 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 CYS QB 24 no 100.0 100.0 0.511 0.511 0.000 5 0 no 0.000 0 0
1 4 ASN QB 13 no 100.0 86.7 0.439 0.506 0.068 7 2 no 0.409 0 0
1 4 ASN QD 62 no 100.0 87.6 0.467 0.534 0.066 1 1 no 0.409 0 0
1 5 LYS QB 23 no 100.0 100.0 0.846 0.846 0.000 5 0 no 0.032 0 0
1 6 LEU QB 39 no 100.0 96.6 0.291 0.301 0.010 4 0 no 0.187 0 0
1 6 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 PRO QB 50 no 100.0 96.7 0.896 0.926 0.031 3 1 no 0.195 0 0
1 8 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 TYR QB 10 no 100.0 99.0 1.241 1.254 0.013 7 0 no 0.170 0 0
1 12 LYS QB 49 no 100.0 100.0 0.550 0.550 0.000 3 0 no 0.003 0 0
1 14 CYS QB 38 no 100.0 100.0 0.355 0.355 0.000 4 0 no 0.000 0 0
1 15 PRO QB 48 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.088 0 0
1 15 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 37 no 100.0 99.8 0.866 0.868 0.001 4 0 no 0.118 0 0
1 16 GLU QG 56 no 75.0 9.8 0.015 0.151 0.136 2 0 yes 1.190 2 2
1 19 ASN QB 27 no 100.0 100.0 0.338 0.338 0.000 5 1 no 0.004 0 0
1 19 ASN QD 61 no 100.0 100.0 0.125 0.125 0.000 1 1 no 0.004 0 0
1 20 LEU QB 11 no 100.0 98.3 1.733 1.764 0.031 7 1 no 0.191 0 0
1 21 CYS QB 47 no 100.0 99.8 1.605 1.608 0.003 3 0 no 0.140 0 0
1 23 LYS QB 7 no 90.0 88.2 2.192 2.485 0.293 8 2 yes 1.855 1 2
1 24 MET QB 16 no 100.0 99.6 1.209 1.214 0.005 6 0 no 0.184 0 0
1 24 MET QG 2 no 100.0 100.0 0.001 0.001 0.000 10 0 no 0.140 0 0
1 25 PHE QB 1 no 100.0 100.0 6.600 6.601 0.001 13 5 no 0.079 0 0
1 26 MET QB 12 no 100.0 99.9 1.091 1.092 0.001 7 2 no 0.093 0 0
1 26 MET QG 30 no 100.0 99.6 0.153 0.154 0.001 5 2 no 0.082 0 0
1 27 MET QB 22 no 100.0 99.3 1.316 1.325 0.009 5 0 no 0.170 0 0
1 27 MET QG 55 no 70.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 28 SER QB 36 no 100.0 100.0 0.404 0.404 0.000 4 0 no 0.037 0 0
1 29 ASP QB 35 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 60 no 100.0 100.0 0.732 0.732 0.000 1 0 no 0.000 0 0
1 30 LEU QD 6 no 100.0 100.0 3.177 3.177 0.000 8 2 no 0.000 0 0
1 33 PRO QB 15 no 65.0 99.6 0.202 0.203 0.001 6 0 no 0.099 0 0
1 33 PRO QG 54 no 100.0 84.2 3.024 3.594 0.569 2 0 yes 1.085 4 15
1 35 LYS QB 46 no 100.0 100.0 0.163 0.163 0.000 3 0 no 0.000 0 0
1 36 ARG QB 9 no 100.0 100.0 0.752 0.752 0.000 7 0 no 0.000 0 0
1 37 GLY QA 34 no 95.0 100.0 0.113 0.113 0.000 4 0 no 0.031 0 0
1 38 CYS QB 21 no 100.0 99.9 0.849 0.850 0.001 5 0 no 0.079 0 0
1 41 VAL QG 26 no 100.0 100.0 2.066 2.066 0.001 5 1 no 0.120 0 0
1 42 CYS QB 29 no 100.0 96.4 0.021 0.022 0.001 5 2 no 0.120 0 0
1 43 PRO QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PRO QD 3 no 100.0 88.6 8.049 9.088 1.039 10 2 yes 1.094 12 20
1 43 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 LYS QB 44 no 100.0 99.7 0.678 0.680 0.002 3 0 no 0.103 0 0
1 45 ASN QB 19 no 100.0 99.9 0.771 0.772 0.001 6 1 no 0.096 0 0
1 45 ASN QD 58 no 100.0 100.0 0.090 0.090 0.000 2 1 no 0.000 0 0
1 46 SER QB 20 no 100.0 100.0 1.015 1.015 0.000 5 0 no 0.000 0 0
1 47 LEU QB 53 no 100.0 61.3 0.002 0.003 0.001 2 0 no 0.052 0 0
1 48 LEU QB 33 no 100.0 99.9 0.990 0.991 0.001 4 0 no 0.031 0 0
1 50 LYS QB 8 no 100.0 100.0 3.640 3.641 0.001 8 3 no 0.079 0 0
1 51 TYR QB 25 no 60.0 13.9 0.168 1.206 1.038 5 1 yes 1.023 2 20
1 52 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 53 CYS QB 18 no 100.0 100.0 2.658 2.658 0.000 6 1 no 0.055 0 0
1 54 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 28 no 70.0 25.6 0.116 0.452 0.336 5 2 no 0.128 0 0
1 55 ASN QD 51 yes 100.0 98.6 0.330 0.334 0.005 3 2 no 0.094 0 0
1 57 ASP QB 32 no 100.0 100.0 0.655 0.655 0.000 4 0 no 0.002 0 0
1 58 ARG QB 59 no 100.0 100.0 0.065 0.065 0.000 1 0 no 0.000 0 0
1 59 CYS QB 43 no 100.0 99.1 1.036 1.045 0.009 3 0 no 0.143 0 0
1 60 ASN QB 5 no 100.0 99.9 1.113 1.115 0.001 8 2 no 0.074 0 0
1 60 ASN QD 31 no 100.0 100.0 0.343 0.343 0.000 4 0 no 0.005 0 0
stop_
save_
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