NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
400932 |
1v85   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v85
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_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 0.009
_Stereo_assign_list.Total_e_high_states 538.755
_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 10 GLY QA 80 no 100.0 100.0 1.151 1.151 0.000 9 4 no 0.000 0 0
1 11 LEU QB 98 no 100.0 100.0 1.620 1.620 0.000 6 1 no 0.000 0 0
1 11 LEU QD 82 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.206 0 0
1 12 LEU QB 51 no 100.0 100.0 2.456 2.456 0.000 15 5 no 0.013 0 0
1 12 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 13 VAL QG 28 no 100.0 100.0 15.747 15.747 0.000 21 5 no 0.034 0 0
1 15 LYS QB 60 no 100.0 100.0 2.050 2.050 0.000 13 5 no 0.003 0 0
1 15 LYS QD 49 no 100.0 100.0 3.166 3.166 0.000 16 4 no 0.008 0 0
1 15 LYS QE 34 no 100.0 100.0 0.777 0.777 0.000 20 10 no 0.000 0 0
1 15 LYS QG 55 no 100.0 100.0 0.825 0.825 0.000 14 4 no 0.009 0 0
1 17 VAL QG 1 no 100.0 100.0 53.821 53.822 0.000 80 29 no 0.036 0 0
1 18 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 19 LYS QB 14 no 100.0 100.0 1.457 1.457 0.000 28 15 no 0.009 0 0
1 19 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 19 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 TRP QB 13 no 100.0 100.0 6.738 6.739 0.001 30 11 no 0.073 0 0
1 23 GLU QB 74 no 100.0 100.0 0.653 0.653 0.000 10 0 no 0.000 0 0
1 23 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 29 no 100.0 100.0 2.911 2.911 0.000 20 5 no 0.019 0 0
1 24 GLU QG 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.111 0 0
1 25 VAL QG 2 no 100.0 100.0 58.072 58.072 0.000 63 20 no 0.021 0 0
1 26 VAL QG 6 no 100.0 100.0 32.216 32.216 0.000 45 20 no 0.017 0 0
1 27 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 27 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.014 0 0
1 28 TRP QB 18 no 100.0 100.0 4.010 4.010 0.000 25 7 no 0.011 0 0
1 29 LEU QB 17 no 100.0 100.0 3.585 3.585 0.000 25 7 no 0.004 0 0
1 29 LEU QD 3 no 100.0 100.0 64.247 64.247 0.000 60 21 no 0.016 0 0
1 30 GLU QB 63 no 100.0 100.0 3.344 3.344 0.000 12 0 no 0.000 0 0
1 30 GLU QG 21 no 100.0 100.0 2.892 2.892 0.000 23 7 no 0.006 0 0
1 31 GLN QB 86 no 100.0 100.0 0.802 0.802 0.000 8 2 no 0.000 0 0
1 31 GLN QE 61 no 100.0 100.0 1.666 1.666 0.000 13 8 no 0.021 0 0
1 31 GLN QG 70 no 100.0 100.0 2.682 2.682 0.000 11 1 no 0.015 0 0
1 32 LEU QB 23 no 100.0 100.0 5.667 5.667 0.000 22 5 no 0.011 0 0
1 32 LEU QD 4 no 100.0 100.0 35.634 35.634 0.000 52 19 no 0.021 0 0
1 33 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 34 PRO QB 103 no 100.0 100.0 1.063 1.063 0.000 5 0 no 0.010 0 0
1 34 PRO QD 90 no 100.0 100.0 2.675 2.675 0.000 7 0 no 0.000 0 0
1 34 PRO QG 87 no 100.0 100.0 4.856 4.856 0.000 8 3 no 0.000 0 0
1 35 TRP QB 67 no 100.0 100.0 0.802 0.802 0.000 12 4 no 0.008 0 0
1 37 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.006 0 0
1 38 LEU QB 65 no 100.0 100.0 1.480 1.480 0.000 12 2 no 0.004 0 0
1 38 LEU QD 41 no 100.0 100.0 9.028 9.028 0.000 18 7 no 0.002 0 0
1 39 TYR QB 39 no 100.0 100.0 3.056 3.056 0.000 18 6 no 0.000 0 0
1 40 ARG QB 33 no 100.0 100.0 3.335 3.335 0.000 20 10 no 0.006 0 0
1 40 ARG QD 37 no 100.0 100.0 1.017 1.017 0.000 19 10 no 0.007 0 0
1 40 ARG QG 47 no 100.0 100.0 0.905 0.905 0.000 16 3 no 0.005 0 0
1 41 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QB 44 no 100.0 100.0 1.707 1.707 0.000 17 4 no 0.007 0 0
1 42 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 ARG QG 50 no 100.0 100.0 3.541 3.541 0.000 15 1 no 0.020 0 0
1 43 PHE QB 10 no 100.0 100.0 4.693 4.693 0.000 33 16 no 0.023 0 0
1 44 LEU QB 35 no 100.0 100.0 3.660 3.660 0.000 19 7 no 0.011 0 0
1 44 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 45 SER QB 53 no 100.0 100.0 0.918 0.918 0.000 14 4 no 0.000 0 0
1 46 GLU QB 64 no 100.0 100.0 3.425 3.425 0.000 12 2 no 0.017 0 0
1 46 GLU QG 36 no 100.0 100.0 4.777 4.777 0.000 19 8 no 0.010 0 0
1 47 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 5 no 100.0 100.0 53.442 53.442 0.000 46 16 no 0.014 0 0
1 49 ASN QB 42 no 100.0 100.0 2.195 2.195 0.000 17 3 no 0.007 0 0
1 49 ASN QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLY QA 9 no 100.0 100.0 6.668 6.668 0.000 40 19 no 0.028 0 0
1 51 ARG QB 69 no 100.0 100.0 1.047 1.047 0.000 11 1 no 0.022 0 0
1 51 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 51 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 52 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 52 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0
1 53 LEU QB 12 no 100.0 100.0 3.855 3.855 0.000 31 19 no 0.057 0 0
1 53 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.010 0 0
1 54 LEU QB 38 no 100.0 100.0 0.590 0.590 0.000 18 6 no 0.000 0 0
1 54 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.009 0 0
1 56 LEU QB 27 no 100.0 100.0 5.752 5.752 0.000 21 4 no 0.013 0 0
1 56 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.003 0 0
1 58 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 58 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.013 0 0
1 59 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 59 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 60 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 61 PHE QB 11 no 100.0 100.0 7.381 7.381 0.000 31 14 no 0.038 0 0
1 62 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.038 0 0
1 63 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 63 ARG QD 93 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 63 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 65 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 PRO QD 72 no 100.0 100.0 1.839 1.839 0.000 10 0 no 0.016 0 0
1 65 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0
1 66 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.025 0 0
1 68 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 69 GLU QB 89 no 100.0 100.0 1.047 1.047 0.000 7 0 no 0.010 0 0
1 69 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 70 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 70 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 ARG QB 26 no 100.0 100.0 3.473 3.473 0.000 21 4 no 0.010 0 0
1 74 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.017 0 0
1 74 ARG QG 25 no 100.0 100.0 3.210 3.210 0.000 21 4 no 0.010 0 0
1 75 ARG QB 59 no 100.0 100.0 2.065 2.065 0.000 13 5 no 0.020 0 0
1 75 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 7 no 100.0 100.0 52.985 52.985 0.000 42 10 no 0.035 0 0
1 77 ILE QG 24 no 100.0 100.0 5.596 5.596 0.000 22 6 no 0.008 0 0
1 78 LEU QB 43 no 100.0 100.0 0.645 0.645 0.000 17 4 no 0.001 0 0
1 78 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.008 0 0
1 80 GLU QB 22 no 100.0 100.0 2.941 2.941 0.000 22 5 no 0.007 0 0
1 80 GLU QG 19 no 100.0 100.0 2.758 2.758 0.000 24 8 no 0.025 0 0
1 81 LEU QB 45 no 100.0 99.9 1.406 1.407 0.001 17 5 no 0.065 0 0
1 81 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.008 0 0
1 82 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ARG QB 52 no 100.0 100.0 4.205 4.205 0.000 14 4 no 0.020 0 0
1 83 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 ARG QG 58 no 100.0 100.0 1.930 1.930 0.000 13 1 no 0.005 0 0
1 84 VAL QG 8 no 100.0 100.0 11.931 11.932 0.000 42 12 no 0.067 0 0
1 85 ARG QB 46 no 100.0 100.0 1.136 1.136 0.000 17 7 no 0.008 0 0
1 85 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 85 ARG QG 57 no 100.0 100.0 1.521 1.521 0.000 14 5 no 0.012 0 0
1 86 SER QB 99 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.073 0 0
1 88 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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