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 |
|
|
448099 |
2noc   |
7366 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2noc
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 0.433
_Stereo_assign_list.Total_e_high_states 16.215
_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 23 GLU QB 38 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.125 0 0
1 24 ILE QG 29 no 100.0 99.5 0.434 0.437 0.002 8 0 no 0.091 0 0
1 25 MET QB 4 no 100.0 0.0 0.000 0.002 0.002 20 12 no 0.138 0 0
1 25 MET QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
1 26 LYS QB 13 no 100.0 0.0 0.000 0.011 0.011 12 0 no 0.130 0 0
1 26 LYS QG 53 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.112 0 0
1 27 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 PHE QB 9 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.088 0 0
1 32 LYS QB 17 no 100.0 0.0 0.000 0.023 0.023 12 6 no 0.157 0 0
1 32 LYS QD 37 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.098 0 0
1 33 VAL QG 6 no 65.0 36.3 0.000 0.001 0.001 17 2 no 0.062 0 0
1 35 SER QB 52 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.187 0 0
1 36 GLU QB 35 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.068 0 0
1 36 GLU QG 34 no 100.0 91.7 0.203 0.222 0.018 8 2 no 0.248 0 0
1 37 TYR QB 55 no 100.0 99.9 2.207 2.209 0.002 5 0 no 0.093 0 0
1 39 LYS QB 51 no 5.0 80.4 0.000 0.001 0.000 6 0 no 0.046 0 0
1 39 LYS QG 28 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.054 0 0
1 40 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 41 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ILE QG 68 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.074 0 0
1 44 SER QB 14 no 95.0 97.2 0.615 0.633 0.018 12 1 no 0.189 0 0
1 47 GLY QA 74 no 85.0 65.9 0.011 0.017 0.006 2 0 no 0.171 0 0
1 48 GLU QG 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0
1 49 MET QB 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.045 0 0
1 50 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.012 0 0
1 51 PRO QB 50 no 100.0 98.9 0.286 0.290 0.003 6 0 no 0.151 0 0
1 51 PRO QD 56 no 100.0 100.0 1.094 1.094 0.000 5 2 no 0.012 0 0
1 51 PRO QG 66 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.220 0 0
1 52 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 52 LEU QD 49 no 5.0 64.7 0.000 0.000 0.000 6 0 no 0.012 0 0
1 55 ARG QB 16 no 100.0 0.0 0.000 0.012 0.012 12 4 no 0.240 0 0
1 55 ARG QD 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.004 0 0
1 55 ARG QG 48 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.199 0 0
1 56 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.119 0 0
1 57 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.069 0 0
1 58 LEU QB 25 no 100.0 99.7 2.813 2.822 0.008 9 0 no 0.148 0 0
1 58 LEU QD 2 no 100.0 100.0 1.677 1.677 0.000 25 3 no 0.052 0 0
1 59 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QG 64 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.159 0 0
1 61 LYS QB 33 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.114 0 0
1 61 LYS QD 39 no 100.0 99.8 0.608 0.609 0.001 7 2 no 0.127 0 0
1 61 LYS QE 36 no 15.0 99.0 0.203 0.205 0.002 8 3 no 0.105 0 0
1 61 LYS QG 8 no 100.0 95.2 0.592 0.621 0.030 14 7 no 0.308 0 0
1 63 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 64 GLU QB 32 no 0.0 0.0 0.000 0.036 0.036 8 2 no 0.170 0 0
1 64 GLU QG 31 no 100.0 89.8 0.232 0.259 0.026 8 2 no 0.157 0 0
1 65 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.017 0 0
1 66 GLY QA 73 no 85.0 94.1 0.029 0.031 0.002 2 0 no 0.078 0 0
1 68 ASP QB 5 no 100.0 0.0 0.000 0.006 0.006 18 8 no 0.191 0 0
1 69 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 28 20 no 0.001 0 0
1 70 VAL QG 18 no 5.0 100.0 0.078 0.078 0.000 11 0 no 0.000 0 0
1 71 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 20 12 no 0.088 0 0
1 72 LEU QB 44 no 100.0 99.7 0.874 0.876 0.002 6 0 no 0.060 0 0
1 72 LEU QD 10 no 100.0 100.0 0.857 0.858 0.000 13 2 no 0.065 0 0
1 76 GLN QB 63 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.284 0 0
1 78 GLU QB 62 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.171 0 0
1 79 ASN QB 61 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.152 0 0
1 79 ASN QD 72 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.323 0 0
1 80 LYS QG 43 no 0.0 0.0 0.000 0.021 0.021 6 0 no 0.317 0 0
1 81 ILE QG 42 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.077 0 0
1 82 HIS QB 60 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.161 0 0
1 83 GLY QA 54 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.149 0 0
1 86 ASP QB 22 no 100.0 0.0 0.000 0.024 0.024 10 4 no 0.237 0 0
1 87 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 88 TYR QB 15 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.083 0 0
1 89 LYS QB 7 no 95.0 0.0 0.000 0.012 0.012 16 0 no 0.200 0 0
1 89 LYS QD 59 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.244 0 0
1 90 LYS QB 21 no 0.0 0.0 0.000 0.007 0.007 10 4 no 0.167 0 0
1 90 LYS QG 26 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.260 0 0
1 91 LYS QB 30 no 100.0 99.5 0.272 0.273 0.001 8 1 no 0.097 0 0
1 91 LYS QD 20 no 100.0 98.3 1.314 1.337 0.023 10 1 no 0.325 0 0
1 91 LYS QG 11 no 100.0 99.9 1.382 1.383 0.001 12 0 no 0.089 0 0
1 92 LEU QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 92 LEU QD 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 93 GLU QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
stop_
save_
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