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 |
|
|
460301 |
1x5l   |
11208 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.495
_Stereo_assign_list.Total_e_high_states 259.192
_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 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 11 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 11 PRO QG 35 no 100.0 100.0 1.543 1.543 0.000 12 2 no 0.020 0 0
1 13 GLN QB 90 no 100.0 99.8 1.228 1.231 0.003 6 0 no 0.216 0 0
1 13 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 14 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.013 0 0
1 15 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 VAL QG 23 no 0.0 0.0 0.000 0.001 0.001 16 8 no 0.087 0 0
1 17 ILE QG 27 no 100.0 100.0 2.703 2.703 0.000 14 1 no 0.031 0 0
1 18 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 18 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 19 GLN QB 48 no 100.0 100.0 1.536 1.536 0.000 11 5 no 0.007 0 0
1 19 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.014 0 0
1 20 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.056 0 0
1 20 GLU QG 58 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.236 0 0
1 21 ARG QB 93 no 100.0 100.0 1.412 1.413 0.000 6 2 no 0.038 0 0
1 23 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 24 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 24 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.075 0 0
1 26 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 27 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.035 0 0
1 28 SER QB 17 no 100.0 100.0 1.267 1.267 0.001 20 6 no 0.056 0 0
1 29 LEU QB 11 no 100.0 100.0 4.391 4.392 0.000 22 6 no 0.032 0 0
1 29 LEU QD 2 no 100.0 100.0 43.143 43.143 0.000 40 14 no 0.016 0 0
1 30 LEU QD 12 no 0.0 0.0 0.000 0.010 0.010 22 8 no 0.177 0 0
1 31 TRP QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 32 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 GLN QG 74 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.165 0 0
1 33 GLU QB 57 no 100.0 100.0 1.051 1.051 0.000 10 4 no 0.000 0 0
1 33 GLU QG 73 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.000 0 0
1 34 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QD 9 no 100.0 81.8 1.437 1.758 0.321 23 13 yes 1.116 1 9
1 34 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 35 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 36 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 37 PRO QB 45 no 100.0 100.0 1.349 1.349 0.000 11 3 no 0.025 0 0
1 37 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 37 PRO QG 82 no 100.0 99.9 0.427 0.428 0.000 6 0 no 0.074 0 0
1 38 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 38 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 39 GLY QA 68 no 100.0 100.0 1.292 1.292 0.000 8 0 no 0.076 0 0
1 40 ILE QG 67 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 41 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 42 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 LEU QD 8 no 100.0 100.0 8.499 8.499 0.000 24 10 no 0.019 0 0
1 43 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 TYR QB 16 no 100.0 100.0 2.142 2.142 0.000 20 4 no 0.009 0 0
1 44 TYR QD 63 no 75.0 71.1 0.695 0.977 0.282 9 2 no 0.897 0 8
1 44 TYR QE 30 no 75.0 64.4 2.958 4.597 1.639 14 4 yes 1.869 12 17
1 45 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.090 0 0
1 45 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 46 ILE QG 10 no 100.0 100.0 1.757 1.757 0.000 22 5 no 0.052 0 0
1 47 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 18 no 100.0 100.0 1.078 1.078 0.000 19 2 no 0.004 0 0
1 48 TYR QB 51 no 100.0 100.0 0.542 0.542 0.000 10 0 no 0.013 0 0
1 49 TYR QB 44 no 100.0 100.0 4.396 4.398 0.001 11 3 no 0.085 0 0
1 50 GLU QB 13 no 100.0 99.9 1.365 1.365 0.001 21 5 no 0.082 0 0
1 50 GLU QG 50 no 100.0 100.0 0.359 0.359 0.000 10 0 no 0.005 0 0
1 51 LYS QB 32 no 100.0 100.0 1.588 1.588 0.000 13 8 no 0.009 0 0
1 51 LYS QD 22 no 100.0 100.0 1.826 1.826 0.000 17 10 no 0.014 0 0
1 51 LYS QG 25 no 100.0 99.9 0.653 0.654 0.001 15 3 no 0.076 0 0
1 53 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 53 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 54 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 55 MET QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 MET QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 59 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QD 7 no 100.0 100.0 6.771 6.771 0.000 27 4 no 0.023 0 0
1 62 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 62 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 VAL QG 24 no 100.0 100.0 18.302 18.303 0.000 15 2 no 0.032 0 0
1 67 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 VAL QG 6 no 100.0 100.0 13.578 13.579 0.001 34 8 no 0.129 0 0
1 71 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 73 LEU QB 26 no 100.0 100.0 1.290 1.290 0.000 15 4 no 0.000 0 0
1 73 LEU QD 5 no 100.0 100.0 16.842 16.842 0.000 35 8 no 0.042 0 0
1 74 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 47 no 100.0 99.8 1.156 1.158 0.002 11 4 no 0.117 0 0
1 75 PRO QB 29 no 100.0 100.0 0.992 0.992 0.000 14 4 no 0.019 0 0
1 75 PRO QD 46 no 100.0 100.0 0.592 0.592 0.000 11 4 no 0.042 0 0
1 75 PRO QG 98 no 100.0 100.0 1.027 1.027 0.000 4 0 no 0.007 0 0
1 76 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 78 ARG QB 14 no 100.0 99.3 1.039 1.047 0.008 21 7 no 0.097 0 0
1 78 ARG QD 61 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.008 0 0
1 78 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.012 0 0
1 79 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 VAL QG 3 no 100.0 100.0 38.498 38.498 0.000 37 8 no 0.040 0 0
1 81 PHE QB 19 no 100.0 100.0 1.384 1.384 0.000 18 5 no 0.051 0 0
1 82 GLN QB 28 no 100.0 100.0 0.900 0.900 0.000 14 4 no 0.020 0 0
1 82 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.063 0 0
1 83 VAL QG 1 no 100.0 98.9 19.085 19.293 0.208 47 17 yes 1.014 1 5
1 84 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 84 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.016 0 0
1 86 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 86 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 88 SER QB 111 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
1 90 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 CYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 93 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 PHE QB 42 no 100.0 100.0 1.831 1.831 0.000 12 8 no 0.020 0 0
1 95 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.066 0 0
1 96 GLN QE 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 98 MET QG 54 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.017 0 0
1 99 GLU QB 95 no 100.0 100.0 0.446 0.446 0.000 4 0 no 0.013 0 0
1 99 GLU QG 60 no 100.0 100.0 2.525 2.525 0.000 10 6 no 0.040 0 0
1 100 VAL QG 4 no 100.0 100.0 30.077 30.077 0.000 36 9 no 0.013 0 0
1 101 GLU QB 53 no 100.0 100.0 0.367 0.367 0.000 10 2 no 0.012 0 0
1 101 GLU QG 20 no 100.0 100.0 0.162 0.162 0.000 17 4 no 0.017 0 0
1 103 GLY QA 36 no 100.0 100.0 1.479 1.479 0.000 12 3 no 0.014 0 0
1 104 LYS QB 62 no 100.0 100.0 2.126 2.126 0.000 10 7 no 0.008 0 0
1 104 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.054 0 0
1 105 PRO QB 132 no 100.0 100.0 2.469 2.469 0.000 1 1 no 0.009 0 0
1 105 PRO QD 21 no 100.0 100.0 3.121 3.121 0.000 17 7 no 0.000 0 0
1 107 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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