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 |
|
|
653484 |
6t3i   |
34442 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6t3i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_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 30
_Stereo_assign_list.Total_e_low_states 0.146
_Stereo_assign_list.Total_e_high_states 155.945
_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 4 PRO QB 89 no 100.0 100.0 1.305 1.305 0.000 3 0 no 0.005 0 0
1 5 SER QB 51 no 100.0 100.0 0.682 0.682 0.000 11 2 no 0.051 0 0
1 6 VAL QG 10 no 93.3 0.0 0.000 0.018 0.018 24 10 no 0.162 0 0
1 7 GLU QB 64 no 100.0 100.0 2.546 2.546 0.000 8 0 no 0.000 0 0
1 7 GLU QG 35 no 100.0 99.9 1.549 1.551 0.002 17 4 no 0.048 0 0
1 8 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 32 no 100.0 100.0 1.239 1.239 0.000 18 2 no 0.011 0 0
1 9 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 10 LEU QB 27 no 100.0 100.0 3.342 3.342 0.000 19 6 no 0.009 0 0
1 10 LEU QD 56 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.065 0 0
1 11 GLN QB 81 no 100.0 100.0 1.377 1.377 0.000 5 0 no 0.006 0 0
1 11 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 12 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 13 LEU QB 12 no 100.0 100.0 0.933 0.933 0.000 23 5 no 0.000 0 0
1 13 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 28 10 no 0.056 0 0
1 14 HIS QB 33 no 100.0 100.0 1.035 1.035 0.000 18 7 no 0.008 0 0
1 16 GLU QB 25 no 100.0 100.0 1.518 1.518 0.000 19 1 no 0.028 0 0
1 17 ILE QG 16 no 100.0 99.9 9.871 9.881 0.010 22 1 no 0.113 0 0
1 18 LYS QB 37 no 100.0 99.9 1.310 1.311 0.001 16 2 no 0.078 0 0
1 18 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 18 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 21 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.012 0 0
1 22 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 23 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 26 PRO QB 58 no 100.0 100.0 3.835 3.836 0.000 9 0 no 0.038 0 0
1 27 ASP QB 40 no 100.0 99.8 0.220 0.220 0.000 15 2 no 0.040 0 0
1 28 VAL QG 44 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.082 0 0
1 29 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 30 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.019 0 0
1 30 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 31 CYS QB 3 no 100.0 99.9 5.746 5.752 0.006 28 1 no 0.082 0 0
1 32 LEU QB 26 no 100.0 100.0 1.161 1.161 0.000 19 6 no 0.000 0 0
1 32 LEU QD 8 no 100.0 99.6 1.040 1.045 0.005 26 8 no 0.079 0 0
1 35 LEU QB 19 no 100.0 100.0 1.264 1.264 0.000 22 7 no 0.019 0 0
1 35 LEU QD 17 no 100.0 0.0 0.000 0.031 0.031 22 4 no 0.274 0 0
1 36 GLU QB 71 no 100.0 100.0 4.949 4.949 0.000 7 1 no 0.027 0 0
1 36 GLU QG 47 no 100.0 100.0 0.876 0.877 0.000 13 1 no 0.044 0 0
1 37 GLU QB 21 no 100.0 99.7 2.275 2.282 0.007 21 8 no 0.217 0 0
1 38 LEU QB 20 no 100.0 100.0 3.557 3.557 0.000 22 8 no 0.023 0 0
1 38 LEU QD 28 no 100.0 100.0 11.084 11.085 0.001 19 7 no 0.082 0 0
1 39 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 41 LEU QB 14 no 100.0 100.0 2.288 2.288 0.000 23 9 no 0.026 0 0
1 41 LEU QD 6 no 100.0 0.0 0.000 0.008 0.008 28 10 no 0.226 0 0
1 42 GLN QB 55 no 100.0 100.0 5.018 5.020 0.002 10 3 no 0.092 0 0
1 42 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 43 VAL QG 1 no 100.0 99.9 21.935 21.956 0.021 31 5 no 0.348 0 0
1 46 GLN QB 53 no 100.0 100.0 1.308 1.308 0.000 10 0 no 0.009 0 0
1 48 LEU QB 24 no 100.0 100.0 3.577 3.578 0.001 19 1 no 0.069 0 0
1 48 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.042 0 0
1 49 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 50 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 LYS QG 23 no 100.0 100.0 1.744 1.744 0.000 19 0 no 0.031 0 0
1 51 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 53 ASP QB 70 no 100.0 99.9 0.152 0.152 0.000 7 0 no 0.032 0 0
1 54 VAL QG 5 no 0.0 0.0 0.000 0.001 0.001 28 10 no 0.075 0 0
1 55 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 58 LEU QB 4 no 100.0 100.0 2.473 2.473 0.000 28 8 no 0.000 0 0
1 58 LEU QD 46 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.071 0 0
1 59 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 60 LYS QG 57 no 100.0 100.0 3.129 3.129 0.000 9 0 no 0.037 0 0
1 61 ILE QG 30 no 100.0 99.8 0.394 0.395 0.001 18 0 no 0.073 0 0
1 62 ARG QB 39 no 100.0 99.9 1.310 1.311 0.002 15 2 no 0.060 0 0
1 62 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.028 0 0
1 62 ARG QG 41 no 100.0 100.0 1.291 1.291 0.000 14 1 no 0.027 0 0
1 63 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 TYR QB 15 no 100.0 100.0 5.066 5.066 0.000 22 1 no 0.025 0 0
1 65 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASN QB 34 no 100.0 99.8 0.958 0.960 0.002 17 4 no 0.082 0 0
1 68 LYS QB 82 no 100.0 99.9 0.550 0.550 0.001 4 0 no 0.046 0 0
1 69 ASP QB 68 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.052 0 0
1 70 VAL QG 11 no 100.0 99.7 0.295 0.296 0.001 23 2 no 0.074 0 0
1 71 MET QB 38 no 100.0 99.9 1.703 1.704 0.001 15 1 no 0.061 0 0
1 72 GLU QB 72 no 100.0 100.0 0.552 0.552 0.000 6 0 no 0.004 0 0
1 72 GLU QG 50 no 100.0 99.9 0.628 0.629 0.001 11 0 no 0.037 0 0
1 73 LYS QB 22 no 100.0 100.0 0.719 0.719 0.000 19 0 no 0.006 0 0
1 73 LYS QG 31 no 100.0 100.0 0.571 0.571 0.000 18 2 no 0.009 0 0
1 76 GLU QB 52 no 100.0 100.0 3.518 3.518 0.000 10 0 no 0.023 0 0
1 76 GLU QG 29 no 100.0 99.8 1.522 1.525 0.003 18 0 no 0.113 0 0
1 77 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.011 0 0
1 78 TYR QB 18 no 100.0 99.9 6.222 6.228 0.006 22 6 no 0.095 0 0
1 80 ARG QB 59 no 100.0 100.0 2.347 2.347 0.000 8 0 no 0.007 0 0
1 80 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 45 no 100.0 100.0 2.383 2.383 0.000 14 4 no 0.014 0 0
1 81 LEU QD 2 no 100.0 100.0 16.298 16.302 0.004 30 7 no 0.079 0 0
1 82 LYS QB 13 no 100.0 99.9 3.256 3.258 0.002 23 6 no 0.065 0 0
1 82 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 82 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 84 ARG QB 48 no 100.0 100.0 1.881 1.881 0.000 12 3 no 0.000 0 0
1 85 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.042 0 0
stop_
save_
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