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 |
|
|
434809 |
2jxt   |
15573 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jxt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_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 0.024
_Stereo_assign_list.Total_e_high_states 143.230
_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 3 MET QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 MET QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.047 0 0
1 6 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 25 4 no 0.000 0 0
1 6 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.026 0 0
1 6 LYS QG 36 no 15.0 99.9 0.029 0.029 0.000 22 4 no 0.029 0 0
1 7 ILE QG 26 no 100.0 100.0 2.195 2.195 0.000 26 9 no 0.047 0 0
1 8 PHE QB 31 no 95.0 100.0 0.115 0.115 0.000 23 5 no 0.000 0 0
1 9 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 10 VAL QG 3 no 100.0 100.0 14.303 14.303 0.000 60 20 no 0.053 0 0
1 11 LYS QB 32 no 100.0 99.8 0.146 0.147 0.000 23 6 no 0.045 0 0
1 11 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 11 LYS QG 43 no 95.0 57.2 0.000 0.000 0.000 21 8 no 0.022 0 0
1 12 GLY QA 8 no 100.0 99.9 1.095 1.096 0.001 39 17 no 0.100 0 0
1 13 LYS QB 44 no 40.0 100.0 0.009 0.009 0.000 21 10 no 0.000 0 0
1 13 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 13 LYS QG 21 no 75.0 100.0 0.121 0.121 0.000 28 10 no 0.012 0 0
1 14 PHE QB 40 no 100.0 100.0 0.035 0.035 0.000 22 10 no 0.013 0 0
1 15 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.037 0 0
1 15 LEU QD 12 no 100.0 100.0 0.610 0.610 0.000 35 13 no 0.025 0 0
1 16 MET QB 33 no 100.0 99.9 0.175 0.175 0.000 23 7 no 0.030 0 0
1 17 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.000 0 0
1 18 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 20 LEU QB 72 no 100.0 100.0 0.021 0.021 0.000 13 4 no 0.000 0 0
1 20 LEU QD 9 no 100.0 100.0 15.103 15.103 0.000 38 19 no 0.048 0 0
1 21 GLN QB 23 no 100.0 100.0 2.988 2.988 0.000 27 9 no 0.035 0 0
1 21 GLN QE 16 no 95.0 99.6 0.256 0.257 0.001 32 9 no 0.105 0 0
1 22 PRO QB 60 no 30.0 100.0 0.003 0.003 0.000 16 4 no 0.000 0 0
1 22 PRO QG 98 no 30.0 100.0 0.094 0.094 0.000 7 2 no 0.000 0 0
1 23 PHE QB 56 no 100.0 100.0 0.930 0.930 0.000 16 1 no 0.013 0 0
1 25 LYS QB 10 no 35.0 100.0 0.077 0.077 0.000 37 16 no 0.013 0 0
1 25 LYS QD 49 no 15.0 100.0 0.003 0.003 0.000 18 7 no 0.000 0 0
1 25 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.046 0 0
1 25 LYS QG 29 no 60.0 99.4 0.040 0.040 0.000 24 8 no 0.064 0 0
1 26 GLU QB 51 no 55.0 99.7 0.033 0.033 0.000 18 8 no 0.044 0 0
1 26 GLU QG 35 no 100.0 100.0 0.094 0.094 0.000 22 4 no 0.023 0 0
1 27 LEU QB 48 no 100.0 100.0 0.065 0.065 0.000 19 9 no 0.000 0 0
1 27 LEU QD 7 no 100.0 99.9 2.581 2.583 0.001 49 18 no 0.079 0 0
1 28 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 31 16 no 0.022 0 0
1 28 ASN QD 25 no 90.0 100.0 0.835 0.835 0.000 27 14 no 0.047 0 0
1 30 ILE QG 55 no 50.0 100.0 0.062 0.062 0.000 16 1 no 0.000 0 0
1 31 ARG QB 74 no 100.0 100.0 0.148 0.148 0.000 12 0 no 0.000 0 0
1 31 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 31 ARG QG 30 no 40.0 99.9 0.567 0.568 0.000 23 5 no 0.061 0 0
1 32 GLU QB 65 no 100.0 99.9 0.056 0.056 0.000 14 0 no 0.030 0 0
1 32 GLU QG 42 no 95.0 99.9 0.548 0.549 0.001 21 1 no 0.070 0 0
1 33 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QB 37 no 40.0 83.2 0.007 0.008 0.001 22 5 no 0.080 0 0
1 34 GLU QG 38 no 100.0 99.9 0.238 0.239 0.000 22 6 no 0.048 0 0
1 35 ILE QG 19 no 95.0 100.0 0.310 0.310 0.000 28 5 no 0.014 0 0
1 36 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 38 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 39 LEU QB 15 no 60.0 99.7 0.033 0.033 0.000 32 9 no 0.031 0 0
1 39 LEU QD 1 no 100.0 100.0 13.230 13.232 0.002 73 24 no 0.081 0 0
1 40 TYR QB 59 no 15.0 97.9 0.001 0.001 0.000 16 4 no 0.021 0 0
1 41 SER QB 71 no 100.0 100.0 0.327 0.327 0.000 13 3 no 0.000 0 0
1 42 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 42 GLU QG 39 no 95.0 99.0 0.250 0.253 0.003 22 7 no 0.081 0 0
1 46 LYS QB 46 no 55.0 99.8 0.441 0.442 0.001 19 2 no 0.076 0 0
1 46 LYS QG 20 no 65.0 99.1 0.104 0.105 0.001 28 6 no 0.080 0 0
1 47 HIS QB 52 no 100.0 100.0 0.313 0.313 0.000 17 3 no 0.003 0 0
1 48 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 VAL QG 6 no 100.0 100.0 17.462 17.462 0.000 50 24 no 0.018 0 0
1 50 PRO QB 53 no 90.0 100.0 0.645 0.645 0.000 17 7 no 0.000 0 0
1 50 PRO QD 41 no 95.0 100.0 1.913 1.913 0.000 22 11 no 0.028 0 0
1 50 PRO QG 54 no 100.0 99.9 0.902 0.902 0.001 17 8 no 0.098 0 0
1 51 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.003 0 0
1 51 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.046 0 0
1 51 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 52 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 53 LYS QB 11 no 100.0 99.8 0.537 0.538 0.001 37 19 no 0.066 0 0
1 53 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 53 LYS QG 18 no 70.0 100.0 0.092 0.092 0.000 29 17 no 0.014 0 0
1 54 VAL QG 2 no 100.0 100.0 10.850 10.850 0.000 61 16 no 0.000 0 0
1 55 LYS QB 34 no 65.0 100.0 0.064 0.064 0.000 23 11 no 0.000 0 0
1 55 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 57 GLU QB 87 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.082 0 0
1 57 GLU QG 67 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.100 0 0
1 58 GLU QB 77 no 35.0 98.6 0.021 0.022 0.000 12 4 no 0.045 0 0
1 58 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 ILE QG 57 no 5.0 100.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 60 GLU QB 73 no 55.0 99.9 0.242 0.243 0.000 12 0 no 0.035 0 0
1 61 GLU QB 70 no 100.0 100.0 0.469 0.469 0.000 13 0 no 0.000 0 0
1 62 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 PRO QB 105 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.086 0 0
1 64 PRO QD 99 no 95.0 100.0 0.032 0.032 0.000 6 0 no 0.000 0 0
1 64 PRO QG 66 no 45.0 100.0 0.045 0.045 0.000 14 6 no 0.014 0 0
1 65 GLU QB 107 no 75.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 65 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 67 VAL QG 4 no 100.0 100.0 24.761 24.762 0.001 57 19 no 0.079 0 0
1 68 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.067 0 0
1 68 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 69 ASP QB 27 no 95.0 100.0 0.073 0.073 0.000 26 11 no 0.000 0 0
1 70 PRO QB 81 no 95.0 100.0 0.039 0.039 0.000 11 2 no 0.000 0 0
1 70 PRO QD 68 no 10.0 100.0 0.000 0.000 0.000 14 7 no 0.000 0 0
1 71 VAL QG 47 no 100.0 100.0 4.454 4.454 0.000 19 4 no 0.000 0 0
1 72 VAL QG 14 no 100.0 100.0 5.667 5.667 0.000 32 8 no 0.044 0 0
1 73 LYS QB 22 no 100.0 100.0 0.334 0.334 0.000 27 4 no 0.031 0 0
1 75 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.032 0 0
1 75 LEU QD 24 no 100.0 100.0 2.887 2.887 0.000 27 13 no 0.032 0 0
1 76 VAL QG 5 no 100.0 100.0 8.043 8.044 0.000 54 17 no 0.065 0 0
1 77 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 77 GLN QG 45 no 90.0 100.0 0.324 0.324 0.000 20 6 no 0.000 0 0
1 78 ARG QB 80 no 90.0 100.0 0.125 0.125 0.000 11 1 no 0.000 0 0
1 78 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 79 LEU QB 86 no 55.0 100.0 0.028 0.028 0.000 10 4 no 0.000 0 0
1 79 LEU QD 13 no 100.0 100.0 4.602 4.603 0.001 33 10 no 0.092 0 0
1 80 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.051 0 0
stop_
save_
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