NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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376949 |
1fwp   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fwp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.346
_Stereo_assign_list.Total_e_high_states 88.945
_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 36 PRO QD 64 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.164 0 0
1 37 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 37 ARG QD 12 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.030 0 0
1 38 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 38 ARG QG 15 no 100.0 0.0 0.000 0.009 0.009 15 7 no 0.065 0 0
1 39 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 41 LEU QB 11 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.056 0 0
1 41 LEU QD 23 no 100.0 99.8 2.233 2.238 0.005 13 3 no 0.065 0 0
1 42 SER QB 63 no 100.0 85.1 0.231 0.272 0.040 6 0 no 0.182 0 0
1 43 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 LEU QB 19 no 100.0 99.9 1.299 1.300 0.001 14 6 no 0.029 0 0
1 44 LEU QD 13 no 100.0 100.0 3.333 3.333 0.000 16 6 no 0.000 0 0
1 45 LYS QB 22 no 100.0 100.0 0.051 0.051 0.000 13 3 no 0.000 0 0
1 45 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 47 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QB 9 no 100.0 0.0 0.000 0.000 0.000 17 10 no 0.000 0 0
1 48 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 VAL QG 4 no 100.0 99.9 13.196 13.205 0.009 19 5 no 0.082 0 0
1 50 ASP QB 58 no 100.0 100.0 0.049 0.049 0.000 7 1 no 0.000 0 0
1 51 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 LEU QD 57 no 100.0 100.0 7.102 7.103 0.001 7 1 no 0.025 0 0
1 53 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 GLU QG 62 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 54 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLU QB 73 no 100.0 100.0 1.626 1.627 0.000 1 1 no 0.009 0 0
1 55 GLU QG 34 no 100.0 100.0 0.525 0.525 0.000 11 0 no 0.000 0 0
1 56 LEU QB 24 no 100.0 100.0 0.048 0.048 0.000 13 4 no 0.001 0 0
1 56 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 GLY QA 39 no 100.0 36.7 0.008 0.022 0.014 11 5 no 0.118 0 0
1 59 LEU QB 33 no 100.0 0.0 0.000 0.004 0.004 11 0 no 0.062 0 0
1 59 LEU QD 26 no 100.0 100.0 6.870 6.872 0.002 12 1 no 0.048 0 0
1 62 LEU QB 8 yes 100.0 95.5 0.172 0.180 0.008 17 8 no 0.090 0 0
1 62 LEU QD 1 no 100.0 98.3 14.805 15.065 0.260 28 13 no 0.369 0 0
1 64 ASP QB 5 no 100.0 13.0 0.001 0.005 0.004 18 4 no 0.051 0 0
1 65 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 66 VAL QG 7 no 100.0 100.0 3.015 3.016 0.001 17 4 no 0.035 0 0
1 67 LYS QE 20 no 100.0 0.0 0.000 0.010 0.010 14 8 no 0.082 0 0
1 67 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 68 GLY QA 47 no 100.0 100.0 0.006 0.006 0.000 9 0 no 0.079 0 0
1 70 ASP QB 35 no 100.0 84.3 0.005 0.005 0.001 11 2 no 0.029 0 0
1 72 LEU QD 71 no 100.0 100.0 0.063 0.063 0.000 2 1 no 0.000 0 0
1 73 SER QB 6 no 100.0 90.0 0.694 0.771 0.077 17 2 no 0.194 0 0
1 75 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 76 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 LEU QD 2 no 100.0 99.5 11.437 11.491 0.054 22 8 no 0.140 0 0
1 77 PRO QB 18 no 100.0 85.1 1.402 1.647 0.246 14 6 no 0.405 0 0
1 77 PRO QD 3 no 100.0 27.6 0.030 0.109 0.079 20 15 no 0.243 0 0
1 77 PRO QG 44 no 100.0 100.0 0.033 0.033 0.000 10 5 no 0.000 0 0
1 78 GLY QA 41 no 100.0 0.0 0.000 0.236 0.236 10 2 no 0.405 0 0
1 79 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 82 GLU QB 17 no 100.0 96.8 2.619 2.706 0.087 14 6 no 0.198 0 0
1 82 GLU QG 30 no 100.0 100.0 0.027 0.027 0.000 12 4 no 0.000 0 0
1 83 ASP QB 48 no 100.0 96.5 1.861 1.929 0.068 9 2 no 0.183 0 0
1 84 ASP QB 14 no 100.0 16.3 0.004 0.027 0.023 15 0 no 0.103 0 0
1 85 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 88 VAL QG 10 no 100.0 100.0 0.025 0.025 0.000 16 3 no 0.157 0 0
1 89 LEU QB 27 no 100.0 0.0 0.000 0.036 0.036 12 2 no 0.190 0 0
1 89 LEU QD 55 no 100.0 100.0 2.447 2.447 0.000 8 4 no 0.004 0 0
1 90 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 91 PHE QB 38 no 100.0 0.0 0.000 0.007 0.007 11 5 no 0.077 0 0
1 91 PHE QD 68 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 92 VAL QG 29 no 100.0 100.0 10.809 10.810 0.001 12 4 no 0.024 0 0
1 93 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 94 GLU QB 54 no 100.0 90.4 0.046 0.050 0.005 8 2 no 0.069 0 0
1 94 GLU QG 40 no 100.0 100.0 0.210 0.210 0.000 10 2 no 0.000 0 0
1 96 ASP QB 59 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.134 0 0
1 97 GLN QB 32 no 100.0 98.0 0.018 0.019 0.000 11 0 no 0.135 0 0
1 101 GLU QB 43 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.058 0 0
1 101 GLU QG 66 no 100.0 99.9 0.933 0.934 0.001 5 0 no 0.035 0 0
1 103 VAL QG 67 no 100.0 100.0 0.312 0.312 0.000 5 2 no 0.000 0 0
1 104 GLU QB 49 no 100.0 100.0 0.052 0.052 0.000 8 0 no 0.002 0 0
stop_
save_
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