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 |
|
|
442170 |
2kc9   |
16066 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kc9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 51
_Stereo_assign_list.Swap_percentage 41.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.264
_Stereo_assign_list.Total_e_high_states 105.608
_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 MET QB 102 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.196 0 0
1 4 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 TYR QB 17 yes 100.0 100.0 0.388 0.388 0.000 17 1 no 0.027 0 0
1 7 PHE QB 39 yes 100.0 100.0 4.857 4.858 0.001 13 2 no 0.068 0 0
1 8 LEU QB 30 no 100.0 99.9 0.018 0.018 0.000 15 6 no 0.465 0 0
1 8 LEU QD 24 no 0.0 0.0 0.000 0.003 0.003 16 4 no 0.077 0 0
1 9 ASP QB 47 yes 100.0 97.1 1.534 1.581 0.046 11 2 no 0.619 0 1
1 10 PHE QB 19 yes 100.0 100.0 0.463 0.463 0.000 17 6 no 0.018 0 0
1 11 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 GLU QB 83 yes 100.0 100.0 0.837 0.837 0.000 6 1 no 0.000 0 0
1 12 GLU QG 46 yes 90.0 99.8 0.216 0.216 0.001 11 1 no 0.070 0 0
1 13 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 13 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 16 yes 100.0 99.8 1.046 1.049 0.003 18 6 no 0.060 0 0
1 15 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 16 LYS QB 103 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.137 0 0
1 17 GLU QB 20 yes 100.0 89.1 1.084 1.216 0.132 17 7 no 0.011 0 0
1 17 GLU QG 72 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.097 0 0
1 18 TRP QB 9 yes 100.0 100.0 1.937 1.937 0.000 20 4 no 0.024 0 0
1 19 ARG QB 101 yes 100.0 100.0 0.154 0.154 0.000 4 0 no 0.000 0 0
1 19 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QB 65 yes 100.0 100.0 0.338 0.338 0.000 9 3 no 0.000 0 0
1 21 LEU QB 25 yes 100.0 100.0 2.638 2.638 0.000 16 5 no 0.038 0 0
1 21 LEU QD 6 no 100.0 0.0 0.000 0.010 0.010 28 14 no 0.007 0 0
1 22 GLY QA 71 yes 100.0 99.8 0.174 0.174 0.000 8 0 no 0.087 0 0
1 25 VAL QG 11 no 100.0 0.0 0.000 0.123 0.123 20 6 no 0.020 0 0
1 26 ARG QB 63 yes 100.0 100.0 4.525 4.525 0.001 9 1 no 0.043 0 0
1 26 ARG QD 75 yes 100.0 99.7 1.279 1.283 0.004 8 1 no 0.111 0 0
1 26 ARG QG 43 yes 100.0 99.5 1.972 1.981 0.009 12 0 no 0.137 0 0
1 27 GLU QB 82 yes 100.0 99.9 4.940 4.943 0.003 6 0 no 0.093 0 0
1 28 GLN QB 10 yes 100.0 99.9 2.487 2.490 0.003 20 6 no 0.169 0 0
1 28 GLN QE 77 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.169 0 0
1 28 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.055 0 0
1 29 LEU QB 48 yes 100.0 93.5 0.825 0.883 0.057 11 6 no 0.078 0 0
1 29 LEU QD 3 no 100.0 100.0 7.861 7.861 0.000 36 12 no 0.011 0 0
1 30 LYS QB 54 yes 100.0 99.2 0.387 0.390 0.003 10 1 no 0.161 0 0
1 32 LYS QB 29 yes 100.0 99.9 0.168 0.168 0.000 15 5 no 0.056 0 0
1 32 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.056 0 0
1 32 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 15 no 100.0 100.0 0.017 0.017 0.000 18 6 no 0.158 0 0
1 33 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 34 VAL QG 70 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.067 0 0
1 35 GLU QB 91 yes 100.0 100.0 2.535 2.535 0.000 5 1 no 0.028 0 0
1 35 GLU QG 64 yes 100.0 74.8 0.267 0.357 0.090 9 2 no 0.000 0 0
1 36 VAL QG 4 yes 100.0 94.0 9.990 10.629 0.640 31 9 no 0.012 0 0
1 37 LEU QB 13 yes 100.0 100.0 2.292 2.293 0.000 18 3 no 0.019 0 0
1 37 LEU QD 35 no 100.0 0.0 0.000 0.018 0.018 14 4 no 0.465 0 0
1 38 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 59 yes 100.0 99.8 0.161 0.161 0.000 9 0 no 0.057 0 0
1 39 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 40 PRO QB 18 yes 100.0 100.0 2.980 2.980 0.000 17 6 no 0.036 0 0
1 40 PRO QD 12 yes 100.0 99.9 4.625 4.627 0.002 18 2 no 0.098 0 0
1 40 PRO QG 62 yes 100.0 100.0 0.716 0.716 0.000 9 1 no 0.005 0 0
1 41 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0
1 42 ILE QG 69 yes 100.0 100.0 0.340 0.340 0.000 8 0 no 0.034 0 0
1 43 GLU QB 58 yes 100.0 100.0 0.985 0.985 0.000 9 0 no 0.058 0 0
1 45 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 ASN QD 52 no 45.0 99.9 0.072 0.073 0.000 10 0 no 0.026 0 0
1 46 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 46 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 79 yes 100.0 100.0 0.221 0.221 0.000 7 3 no 0.011 0 0
1 47 LEU QD 7 no 100.0 0.0 0.000 0.003 0.003 26 8 no 0.077 0 0
1 48 ARG QB 115 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
1 50 MET QB 34 yes 100.0 95.9 0.135 0.140 0.006 14 4 no 0.064 0 0
1 50 MET QG 41 no 45.0 3.4 0.029 0.866 0.837 13 5 yes 1.109 2 22
1 51 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QD 56 yes 95.0 99.8 0.919 0.921 0.002 10 4 no 0.024 0 0
1 52 ASP QB 28 yes 100.0 99.9 0.688 0.688 0.000 15 3 no 0.079 0 0
1 53 CYS QB 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 54 TYR QB 51 yes 100.0 100.0 1.913 1.914 0.000 10 0 no 0.033 0 0
1 55 LYS QB 40 yes 100.0 100.0 0.440 0.440 0.000 13 5 no 0.005 0 0
1 55 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 55 LYS QE 57 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.150 0 0
1 55 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 78 yes 95.0 99.7 0.438 0.439 0.001 7 0 no 0.141 0 0
1 57 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 57 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 58 LEU QD 5 no 100.0 0.0 0.000 0.431 0.431 28 14 no 0.091 0 0
1 59 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 TYR QB 36 yes 100.0 100.0 1.635 1.635 0.000 14 5 no 0.020 0 0
1 64 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QD 50 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.104 0 0
1 64 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 65 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.046 0 0
1 66 VAL QG 2 yes 100.0 99.4 12.919 12.996 0.077 39 8 no 0.069 0 0
1 67 TYR QB 8 yes 100.0 99.8 0.240 0.240 0.000 22 4 no 0.046 0 0
1 68 GLN QE 90 no 100.0 100.0 1.196 1.196 0.000 5 1 no 0.079 0 0
1 68 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 22 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.075 0 0
1 70 ILE QG 21 yes 95.0 74.4 0.762 1.025 0.263 16 1 yes 1.042 1 7
1 71 ASP QB 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 72 GLU QB 53 yes 100.0 100.0 0.138 0.138 0.000 10 1 no 0.000 0 0
1 73 LYS QB 32 yes 100.0 100.0 0.130 0.130 0.000 14 2 no 0.000 0 0
1 73 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 LYS QG 61 yes 100.0 100.0 1.446 1.446 0.000 9 1 no 0.000 0 0
1 74 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.018 0 0
1 75 VAL QG 33 no 100.0 0.0 0.000 0.059 0.059 14 4 no 0.068 0 0
1 76 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 77 PHE QB 60 no 95.0 100.0 0.061 0.061 0.000 9 1 no 0.746 0 1
1 78 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 79 ILE QG 45 yes 100.0 100.0 0.610 0.610 0.000 11 1 no 0.000 0 0
1 80 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 VAL QG 1 yes 100.0 95.9 9.455 9.861 0.406 49 15 no 0.073 0 0
1 82 GLY QA 66 yes 100.0 100.0 0.287 0.287 0.000 8 0 no 0.027 0 0
1 83 LYS QB 81 no 100.0 100.0 0.049 0.049 0.000 6 0 no 0.318 0 0
1 83 LYS QG 44 yes 100.0 100.0 0.326 0.326 0.000 11 0 no 0.011 0 0
1 85 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 106 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.095 0 0
1 89 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 90 TYR QB 38 yes 100.0 99.9 0.997 0.997 0.001 13 0 no 0.067 0 0
1 91 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 37 yes 100.0 100.0 2.196 2.197 0.000 13 0 no 0.017 0 0
1 95 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 96 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 97 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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