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 |
|
|
438749 |
2k5h   |
15836 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.671
_Stereo_assign_list.Total_e_high_states 19.619
_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 17 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 17 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 TYR QB 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 19 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 ILE QG 81 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.284 0 0
1 30 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.094 0 0
1 31 PRO QD 50 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.080 0 0
1 33 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 34 LYS QB 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 36 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 37 SER QB 66 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.223 0 0
1 38 ASP QB 65 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.320 0 0
1 39 ARG QG 79 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.175 0 0
1 40 LEU QB 64 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.135 0 0
1 40 LEU QD 14 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.096 0 0
1 41 ILE QG 22 no 100.0 100.0 0.643 0.643 0.000 11 1 no 0.014 0 0
1 42 GLY QA 63 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.083 0 0
1 43 ARG QB 62 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.119 0 0
1 44 LYS QB 61 no 100.0 0.0 0.000 0.036 0.036 4 0 no 0.415 0 0
1 44 LYS QG 60 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.148 0 0
1 45 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.065 0 0
1 46 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 47 VAL QG 2 no 100.0 100.0 2.678 2.678 0.000 27 8 no 0.000 0 0
1 48 MET QB 24 no 100.0 96.5 0.362 0.375 0.013 11 5 no 0.195 0 0
1 48 MET QG 47 no 0.0 0.0 0.000 0.013 0.013 6 2 no 0.195 0 0
1 49 GLU QB 20 no 100.0 0.0 0.000 0.003 0.003 12 6 no 0.081 0 0
1 49 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 51 ILE QG 19 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.056 0 0
1 52 SER QB 18 no 95.0 96.5 0.453 0.469 0.017 13 6 no 0.178 0 0
1 53 PRO QB 78 no 85.0 100.0 0.231 0.231 0.000 2 0 no 0.000 0 0
1 53 PRO QD 29 no 100.0 96.0 0.398 0.414 0.017 10 4 no 0.178 0 0
1 54 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 55 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 43 no 100.0 90.9 0.143 0.158 0.014 6 0 no 0.211 0 0
1 57 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.042 0 0
1 58 LEU QB 10 no 100.0 98.6 1.811 1.837 0.026 17 6 no 0.171 0 0
1 58 LEU QD 5 no 100.0 100.0 0.654 0.654 0.000 25 9 no 0.046 0 0
1 59 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 60 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 LYS QG 42 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.162 0 0
1 61 VAL QG 6 no 100.0 99.9 0.575 0.575 0.001 23 6 no 0.083 0 0
1 62 ASP QB 40 no 0.0 0.0 0.000 0.003 0.003 8 6 no 0.196 0 0
1 64 GLU QB 25 no 100.0 97.9 0.366 0.374 0.008 10 0 no 0.154 0 0
1 64 GLU QG 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.133 0 0
1 66 TRP QB 13 no 100.0 100.0 0.561 0.561 0.000 14 4 no 0.034 0 0
1 67 ARG QB 12 no 100.0 97.8 0.715 0.731 0.016 15 6 no 0.323 0 0
1 67 ARG QD 21 no 100.0 0.0 0.000 0.032 0.032 12 8 no 0.255 0 0
1 67 ARG QG 28 no 100.0 0.0 0.000 0.016 0.016 10 4 no 0.323 0 0
1 70 SER QB 27 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.116 0 0
1 73 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 74 LEU QB 16 no 100.0 99.4 1.310 1.318 0.008 13 4 no 0.164 0 0
1 74 LEU QD 3 no 100.0 100.0 0.231 0.231 0.000 27 11 no 0.030 0 0
1 75 ASP QB 55 no 100.0 95.9 0.555 0.579 0.024 4 0 no 0.256 0 0
1 76 VAL QG 15 no 100.0 100.0 0.894 0.894 0.000 13 2 no 0.000 0 0
1 77 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.023 0 0
1 78 GLU QB 11 no 100.0 92.3 0.386 0.418 0.032 16 9 no 0.237 0 0
1 78 GLU QG 17 no 100.0 81.4 0.262 0.322 0.060 13 5 no 0.282 0 0
1 79 GLU QB 45 no 100.0 99.3 0.410 0.413 0.003 6 1 no 0.162 0 0
1 79 GLU QG 41 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.094 0 0
1 80 VAL QG 7 no 100.0 99.9 0.501 0.501 0.000 22 5 no 0.080 0 0
1 82 VAL QG 8 no 100.0 100.0 1.778 1.778 0.000 21 7 no 0.000 0 0
1 83 LYS QB 37 no 0.0 0.0 0.000 0.085 0.085 8 4 no 0.299 0 0
1 83 LYS QD 48 no 0.0 0.0 0.000 0.066 0.066 6 4 no 0.299 0 0
1 83 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ILE QG 33 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.082 0 0
1 86 GLU QB 68 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.226 0 0
1 87 GLY QA 76 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.187 0 0
1 88 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 LYS QB 32 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.116 0 0
1 89 LYS QG 46 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.239 0 0
1 90 LEU QB 23 no 100.0 98.4 0.876 0.891 0.015 11 4 no 0.183 0 0
1 90 LEU QD 1 no 35.0 99.7 0.069 0.070 0.000 30 13 no 0.058 0 0
1 91 VAL QG 9 no 100.0 100.0 1.201 1.201 0.000 18 2 no 0.000 0 0
1 92 VAL QG 4 no 100.0 96.7 0.053 0.055 0.002 25 5 no 0.088 0 0
1 93 GLU QB 53 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.181 0 0
1 94 LYS QB 30 no 70.0 68.8 0.043 0.062 0.019 9 2 no 0.231 0 0
1 95 LEU QB 26 no 95.0 96.0 0.788 0.821 0.033 10 1 no 0.464 0 0
1 95 LEU QD 31 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.099 0 0
1 96 GLU QB 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 96 GLU QG 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.166 0 0
1 97 GLU QB 73 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.128 0 0
stop_
save_
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