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 |
|
|
416355 |
2dj4   |
10323 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dj4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 0.022
_Stereo_assign_list.Total_e_high_states 540.219
_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 8 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 26 no 100.0 100.0 21.762 21.762 0.000 22 7 no 0.005 0 0
1 10 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.005 0 0
1 11 PRO QB 28 no 100.0 100.0 1.602 1.602 0.000 21 7 no 0.010 0 0
1 11 PRO QD 48 no 100.0 100.0 2.827 2.827 0.000 18 7 no 0.012 0 0
1 11 PRO QG 73 no 100.0 100.0 2.313 2.313 0.000 11 4 no 0.005 0 0
1 12 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 13 LYS QB 18 no 100.0 100.0 6.694 6.694 0.000 26 5 no 0.015 0 0
1 13 LYS QG 33 no 100.0 99.9 2.199 2.200 0.001 20 5 no 0.137 0 0
1 14 VAL QG 1 no 100.0 100.0 34.746 34.746 0.000 45 11 no 0.007 0 0
1 15 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ILE QG 30 no 100.0 100.0 1.874 1.874 0.000 20 3 no 0.000 0 0
1 18 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 19 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 19 PRO QG 74 no 100.0 100.0 1.064 1.064 0.000 11 5 no 0.000 0 0
1 20 GLY QA 35 no 100.0 100.0 2.155 2.155 0.000 20 10 no 0.000 0 0
1 21 LEU QB 76 no 100.0 100.0 0.365 0.365 0.000 11 6 no 0.000 0 0
1 21 LEU QD 3 no 100.0 100.0 38.661 38.661 0.000 39 13 no 0.005 0 0
1 22 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 119 no 100.0 100.0 0.564 0.564 0.000 3 2 no 0.001 0 0
1 25 VAL QG 13 no 100.0 100.0 30.015 30.015 0.000 29 12 no 0.055 0 0
1 26 ARG QB 25 no 100.0 100.0 7.708 7.708 0.000 23 8 no 0.013 0 0
1 26 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 26 ARG QG 72 no 100.0 100.0 0.612 0.612 0.000 11 1 no 0.009 0 0
1 28 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 28 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 ARG QG 61 no 100.0 100.0 0.989 0.989 0.000 13 0 no 0.003 0 0
1 29 VAL QG 20 no 100.0 100.0 20.230 20.230 0.000 25 11 no 0.021 0 0
1 30 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 LEU QD 31 no 100.0 100.0 9.589 9.589 0.000 20 4 no 0.005 0 0
1 31 GLN QB 19 no 100.0 100.0 6.616 6.616 0.000 25 10 no 0.005 0 0
1 31 GLN QE 16 no 100.0 100.0 3.510 3.510 0.000 28 18 no 0.001 0 0
1 31 GLN QG 17 no 100.0 100.0 1.838 1.838 0.000 27 12 no 0.012 0 0
1 32 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.006 0 0
1 33 PHE QB 46 no 100.0 100.0 4.560 4.560 0.000 18 5 no 0.003 0 0
1 35 VAL QG 12 no 100.0 100.0 33.032 33.032 0.000 29 9 no 0.003 0 0
1 36 ASP QB 36 no 100.0 100.0 4.524 4.524 0.000 19 0 no 0.005 0 0
1 37 SER QB 45 no 100.0 100.0 1.031 1.031 0.000 18 5 no 0.000 0 0
1 38 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 52 no 100.0 100.0 0.659 0.659 0.000 17 5 no 0.016 0 0
1 39 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLY QA 47 no 100.0 99.9 6.199 6.202 0.003 18 6 no 0.096 0 0
1 42 LEU QD 63 no 100.0 99.8 0.588 0.589 0.001 13 3 no 0.070 0 0
1 44 PRO QB 110 no 100.0 100.0 1.123 1.123 0.000 4 0 no 0.014 0 0
1 44 PRO QD 71 no 100.0 100.0 2.064 2.064 0.000 11 0 no 0.001 0 0
1 44 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 45 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 45 LEU QD 24 no 100.0 100.0 17.993 17.993 0.000 23 8 no 0.000 0 0
1 46 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.012 0 0
1 47 VAL QG 42 no 100.0 100.0 9.421 9.421 0.000 18 2 no 0.033 0 0
1 48 ARG QB 90 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.098 0 0
1 48 ARG QD 117 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.098 0 0
1 48 ARG QG 109 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.154 0 0
1 49 VAL QG 8 no 100.0 100.0 15.703 15.703 0.000 32 11 no 0.015 0 0
1 52 PRO QD 40 no 100.0 100.0 2.074 2.074 0.000 19 11 no 0.034 0 0
1 52 PRO QG 64 no 100.0 100.0 1.782 1.782 0.000 13 5 no 0.035 0 0
1 53 ARG QB 85 no 100.0 99.8 0.753 0.755 0.002 8 2 no 0.100 0 0
1 53 ARG QD 114 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.100 0 0
1 53 ARG QG 115 no 100.0 100.0 0.672 0.672 0.000 4 3 no 0.026 0 0
1 55 LEU QB 65 no 100.0 100.0 1.078 1.078 0.000 13 6 no 0.003 0 0
1 55 LEU QD 39 no 100.0 100.0 15.149 15.149 0.000 19 9 no 0.000 0 0
1 56 VAL QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 49 no 100.0 100.0 1.569 1.569 0.000 18 8 no 0.007 0 0
1 58 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 60 ASN QB 50 no 100.0 100.0 0.920 0.921 0.000 17 0 no 0.061 0 0
1 60 ASN QD 84 no 100.0 100.0 1.092 1.092 0.000 8 2 no 0.013 0 0
1 61 VAL QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.021 0 0
1 63 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 ASN QB 66 no 100.0 100.0 0.286 0.286 0.000 12 0 no 0.010 0 0
1 65 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 66 ASP QB 94 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 67 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 69 HIS QB 11 no 100.0 100.0 4.893 4.893 0.000 29 8 no 0.021 0 0
1 71 VAL QG 7 no 100.0 100.0 42.299 42.299 0.000 32 6 no 0.008 0 0
1 73 TYR QB 75 no 100.0 100.0 0.533 0.533 0.000 11 6 no 0.003 0 0
1 75 PRO QB 51 no 100.0 100.0 3.420 3.420 0.000 17 5 no 0.004 0 0
1 75 PRO QD 5 no 100.0 100.0 3.189 3.189 0.000 34 13 no 0.004 0 0
1 75 PRO QG 10 no 100.0 100.0 2.379 2.379 0.000 30 13 no 0.008 0 0
1 76 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 77 GLN QG 29 no 100.0 100.0 0.647 0.647 0.000 21 9 no 0.003 0 0
1 78 GLU QB 32 no 100.0 100.0 1.207 1.207 0.000 20 5 no 0.004 0 0
1 79 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 80 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 80 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 TYR QB 38 no 100.0 100.0 1.476 1.476 0.000 19 8 no 0.013 0 0
1 82 MET QB 70 no 100.0 100.0 1.706 1.706 0.000 11 0 no 0.011 0 0
1 82 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.028 0 0
1 83 VAL QG 6 no 100.0 100.0 29.728 29.728 0.000 33 12 no 0.005 0 0
1 84 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 85 VAL QG 41 no 100.0 100.0 12.741 12.741 0.000 18 1 no 0.004 0 0
1 86 LYS QB 9 no 100.0 99.9 2.942 2.944 0.002 30 7 no 0.056 0 0
1 86 LYS QD 23 no 100.0 100.0 0.565 0.565 0.000 23 7 no 0.014 0 0
1 86 LYS QG 14 no 100.0 100.0 5.131 5.131 0.000 28 4 no 0.011 0 0
1 87 TYR QB 34 no 100.0 100.0 1.076 1.076 0.000 20 9 no 0.000 0 0
1 89 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 90 GLU QB 56 no 100.0 100.0 5.955 5.955 0.000 15 6 no 0.003 0 0
1 90 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 91 GLU QB 58 no 100.0 99.9 3.785 3.789 0.004 14 3 no 0.073 0 0
1 92 ILE QG 15 no 100.0 100.0 1.241 1.241 0.000 28 7 no 0.016 0 0
1 93 PRO QB 103 no 100.0 100.0 0.232 0.232 0.000 4 0 no 0.000 0 0
1 93 PRO QD 43 no 100.0 100.0 1.147 1.147 0.001 18 3 no 0.033 0 0
1 93 PRO QG 62 no 100.0 100.0 1.427 1.427 0.000 13 2 no 0.039 0 0
1 94 ARG QB 27 no 100.0 100.0 1.066 1.066 0.000 21 4 no 0.029 0 0
1 95 SER QB 4 no 100.0 100.0 7.216 7.216 0.000 37 7 no 0.029 0 0
1 96 PRO QB 22 no 100.0 100.0 3.659 3.659 0.000 23 7 no 0.007 0 0
1 96 PRO QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PHE QB 37 no 100.0 100.0 0.769 0.769 0.000 19 8 no 0.022 0 0
1 98 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 99 VAL QG 21 no 100.0 100.0 26.244 26.244 0.000 24 8 no 0.002 0 0
1 100 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 100 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 VAL QG 2 no 100.0 100.0 29.507 29.507 0.000 44 13 no 0.002 0 0
1 102 LEU QB 54 no 100.0 100.0 5.325 5.325 0.000 17 10 no 0.000 0 0
1 102 LEU QD 53 no 100.0 100.0 15.215 15.215 0.000 17 9 no 0.002 0 0
1 103 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 PRO QD 57 no 100.0 100.0 2.701 2.701 0.000 15 11 no 0.004 0 0
1 103 PRO QG 113 no 100.0 100.0 0.571 0.571 0.000 4 2 no 0.000 0 0
1 105 TYR QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
stop_
save_
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