NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
375260 |
1ezy   |
4386 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ezy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 15.2
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 27.939
_Stereo_assign_list.Total_e_high_states 279.688
_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 5 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 6 SER QB 63 no 100.0 100.0 0.901 0.901 0.000 6 0 no 0.000 0 0
1 7 GLN QB 95 no 100.0 100.0 0.638 0.638 0.000 4 1 no 0.000 0 0
1 8 GLU QB 106 no 100.0 100.0 0.499 0.499 0.000 3 0 no 0.000 0 0
1 9 GLU QB 25 no 100.0 100.0 2.028 2.029 0.000 10 1 no 0.090 0 0
1 10 VAL QG 3 no 83.3 98.2 0.491 0.500 0.009 30 10 no 0.324 0 0
1 12 LYS QB 76 no 100.0 100.0 1.615 1.615 0.000 5 0 no 0.069 0 0
1 13 TRP QB 68 no 100.0 85.5 0.875 1.023 0.148 6 2 no 0.000 0 0
1 15 GLU QB 105 no 100.0 100.0 1.553 1.553 0.000 3 0 no 0.000 0 0
1 16 SER QB 24 no 100.0 99.9 2.260 2.262 0.002 10 1 no 0.126 0 0
1 17 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 LEU QD 2 no 60.0 100.0 0.178 0.178 0.000 33 7 no 0.000 0 0
1 18 GLU QB 67 no 100.0 99.7 0.938 0.940 0.002 6 2 no 0.126 0 0
1 19 ASN QB 22 no 100.0 100.0 2.660 2.661 0.001 10 0 no 0.070 0 0
1 20 LEU QB 54 no 6.7 99.1 0.090 0.091 0.001 7 5 no 0.000 0 0
1 20 LEU QD 8 no 100.0 100.0 0.825 0.825 0.000 21 9 no 0.000 0 0
1 21 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 103 no 100.0 100.0 0.563 0.563 0.000 3 0 no 0.000 0 0
1 23 HIS QB 18 no 6.7 21.8 0.000 0.001 0.000 12 0 no 0.112 0 0
1 24 GLU QB 92 no 100.0 100.0 0.858 0.858 0.000 4 0 no 0.045 0 0
1 24 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 CYS QB 62 no 100.0 99.9 0.253 0.253 0.000 6 0 no 0.060 0 0
1 26 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 52 no 100.0 100.0 1.823 1.823 0.000 7 2 no 0.000 0 0
1 27 LEU QD 9 no 100.0 100.0 0.258 0.258 0.000 19 4 no 0.000 0 0
1 30 PHE QB 41 no 100.0 97.9 0.111 0.113 0.002 8 2 no 0.172 0 0
1 30 PHE QD 40 no 96.7 98.5 0.274 0.278 0.004 8 2 no 0.350 0 0
1 31 LYS QB 75 no 100.0 100.0 2.242 2.242 0.000 5 0 no 0.000 0 0
1 33 PHE QD 94 no 93.3 89.6 2.693 3.007 0.314 4 1 yes 1.827 2 4
1 34 LEU QB 46 no 100.0 100.0 0.018 0.018 0.000 7 0 no 0.000 0 0
1 34 LEU QD 7 no 60.0 64.8 0.513 0.792 0.279 21 6 yes 2.253 2 2
1 37 GLU QB 37 no 100.0 100.0 1.652 1.652 0.000 8 1 no 0.019 0 0
1 38 TYR QB 53 no 96.7 22.2 0.089 0.400 0.311 7 4 no 0.455 0 0
1 38 TYR QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 TYR QE 107 yes 96.7 97.3 0.871 0.896 0.024 3 2 no 0.565 0 1
1 39 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 GLU QB 23 no 100.0 99.8 2.619 2.624 0.004 10 1 no 0.176 0 0
1 41 GLU QB 65 no 100.0 100.0 0.957 0.957 0.000 6 1 no 0.000 0 0
1 42 ASN QB 45 no 100.0 100.0 1.847 1.848 0.001 7 0 no 0.103 0 0
1 44 ASP QB 48 no 100.0 100.0 2.585 2.585 0.000 7 1 no 0.015 0 0
1 45 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PHE QD 15 yes 83.3 79.8 16.338 20.486 4.148 14 3 yes 3.537 19 25
1 45 PHE QE 125 yes 83.3 80.8 9.643 11.935 2.292 2 0 yes 3.748 7 10
1 46 TRP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 SER QB 74 no 100.0 100.0 0.515 0.515 0.000 5 0 no 0.000 0 0
1 51 GLU QB 61 no 100.0 100.0 0.515 0.515 0.000 6 0 no 0.036 0 0
1 52 TYR QB 27 no 96.7 97.1 0.434 0.447 0.013 10 2 no 0.036 0 0
1 52 TYR QD 33 yes 96.7 96.0 16.443 17.136 0.693 9 2 yes 4.231 2 3
1 52 TYR QE 14 yes 96.7 96.6 44.267 45.847 1.580 15 4 yes 3.292 6 6
1 53 LYS QB 73 no 100.0 100.0 2.047 2.047 0.000 5 0 no 0.000 0 0
1 54 LYS QB 72 no 100.0 100.0 0.541 0.541 0.000 5 0 no 0.000 0 0
1 56 LYS QB 87 no 100.0 99.6 0.594 0.596 0.002 4 0 no 0.136 0 0
1 57 SER QB 11 no 100.0 99.8 0.745 0.746 0.001 16 8 no 0.081 0 0
1 58 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 58 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 LYS QB 39 no 100.0 100.0 0.829 0.829 0.000 8 2 no 0.000 0 0
1 60 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LEU QB 38 no 100.0 100.0 0.218 0.218 0.000 8 2 no 0.000 0 0
1 61 LEU QD 5 no 100.0 100.0 1.285 1.285 0.000 25 6 no 0.000 0 0
1 64 LYS QB 64 no 100.0 45.7 0.502 1.099 0.597 6 1 no 0.069 0 0
1 66 LYS QB 60 no 100.0 100.0 3.060 3.060 0.000 6 0 no 0.000 0 0
1 67 LYS QB 102 no 100.0 100.0 0.505 0.505 0.000 3 0 no 0.000 0 0
1 69 TYR QB 21 no 100.0 100.0 0.679 0.679 0.000 10 0 no 0.019 0 0
1 69 TYR QD 16 no 90.0 89.5 8.526 9.531 1.004 13 0 yes 2.016 12 15
1 69 TYR QE 12 no 90.0 90.0 22.967 25.513 2.545 15 2 yes 3.723 17 24
1 70 ASN QB 59 no 100.0 100.0 0.026 0.026 0.000 6 0 no 0.000 0 0
1 71 GLU QB 124 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.109 0 0
1 72 PHE QB 71 no 100.0 100.0 0.029 0.029 0.000 5 0 no 0.000 0 0
1 72 PHE QD 51 no 63.3 46.5 1.628 3.498 1.871 7 2 yes 2.049 33 40
1 72 PHE QE 123 no 63.3 52.9 0.807 1.527 0.719 2 0 yes 2.052 19 19
1 73 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 29 no 100.0 100.0 1.493 1.493 0.000 10 3 no 0.000 0 0
1 76 GLN QB 58 no 100.0 99.8 0.541 0.542 0.001 6 0 no 0.072 0 0
1 79 LYS QB 121 no 100.0 100.0 0.076 0.076 0.000 2 0 no 0.011 0 0
1 80 GLU QB 132 no 100.0 100.0 0.339 0.339 0.000 1 0 no 0.000 0 0
1 81 VAL QG 1 no 50.0 9.4 0.116 1.233 1.117 34 8 yes 1.705 16 22
1 82 ASN QB 44 no 100.0 100.0 0.462 0.462 0.000 7 0 no 0.012 0 0
1 83 LEU QB 50 no 100.0 100.0 1.029 1.030 0.000 7 2 no 0.105 0 0
1 83 LEU QD 4 no 90.0 100.0 0.447 0.447 0.000 27 5 no 0.000 0 0
1 88 ARG QB 47 no 100.0 100.0 0.015 0.015 0.000 7 1 no 0.000 0 0
1 88 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 88 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 85 no 100.0 100.0 0.502 0.502 0.000 4 0 no 0.000 0 0
1 92 SER QB 79 no 100.0 100.0 0.588 0.588 0.000 5 2 no 0.000 0 0
1 93 ARG QB 70 no 100.0 100.0 2.688 2.688 0.000 5 0 no 0.065 0 0
1 93 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASN QB 31 no 100.0 100.0 0.723 0.723 0.000 9 1 no 0.000 0 0
1 95 MET QB 57 no 100.0 100.0 0.023 0.023 0.000 6 0 no 0.000 0 0
1 96 LEU QB 101 no 96.7 99.9 0.621 0.621 0.000 3 0 no 0.120 0 0
1 96 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 CYS QB 32 no 100.0 100.0 0.244 0.244 0.000 9 2 no 0.000 0 0
1 103 PHE QB 84 no 100.0 100.0 0.018 0.018 0.000 4 0 no 0.000 0 0
1 103 PHE QD 36 no 93.3 94.1 4.191 4.453 0.262 8 0 yes 1.409 3 6
1 103 PHE QE 56 no 93.3 91.4 0.660 0.722 0.062 6 0 no 0.943 0 3
1 104 ASP QB 43 no 100.0 100.0 0.545 0.545 0.000 7 0 no 0.000 0 0
1 107 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 111 PHE QD 20 no 100.0 100.0 14.655 14.660 0.004 11 1 no 0.133 0 0
1 111 PHE QE 26 no 100.0 100.0 20.880 20.887 0.008 10 2 no 0.166 0 0
1 112 ASN QB 35 no 100.0 100.0 2.820 2.820 0.000 8 0 no 0.007 0 0
1 113 LEU QB 55 no 100.0 100.0 1.046 1.046 0.000 6 0 no 0.000 0 0
1 113 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 MET QB 49 no 100.0 100.0 0.533 0.533 0.000 7 2 no 0.005 0 0
1 114 MET QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LYS QB 100 no 100.0 100.0 0.550 0.550 0.000 3 0 no 0.000 0 0
1 118 SER QB 93 no 100.0 71.0 6.211 8.752 2.541 4 1 no 0.170 0 0
1 119 TYR QD 78 no 90.0 72.9 0.056 0.076 0.021 5 2 no 0.431 0 0
1 119 TYR QE 30 no 93.3 90.3 2.116 2.343 0.227 10 5 yes 1.647 2 4
1 120 ARG QB 83 no 100.0 100.0 0.152 0.152 0.000 4 0 no 0.000 0 0
1 121 ARG QB 112 no 100.0 100.0 0.033 0.033 0.000 2 0 no 0.000 0 0
1 122 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PHE QD 77 no 60.0 37.6 0.720 1.916 1.196 5 2 yes 1.692 12 21
1 122 PHE QE 80 no 60.0 52.6 2.906 5.520 2.615 5 3 yes 3.239 12 15
1 123 LEU QB 110 no 100.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 123 LEU QD 6 no 100.0 98.5 0.727 0.738 0.011 21 5 no 0.433 0 0
1 124 LYS QB 69 no 100.0 100.0 0.025 0.025 0.000 5 0 no 0.000 0 0
1 126 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 PHE QB 81 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.000 0 0
1 127 PHE QD 109 no 73.3 55.3 0.426 0.770 0.345 2 0 yes 1.240 13 22
1 127 PHE QE 131 no 73.3 75.5 0.213 0.282 0.069 1 0 yes 0.895 0 18
1 128 TYR QB 66 no 36.7 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0
1 128 TYR QD 17 no 83.3 78.3 3.848 4.916 1.069 13 6 yes 1.897 10 14
1 128 TYR QE 19 no 83.3 82.8 5.914 7.147 1.232 12 4 yes 2.469 8 14
1 129 LEU QB 99 no 100.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 129 LEU QD 10 no 90.0 73.3 1.608 2.193 0.585 17 2 yes 2.087 6 8
1 130 ASP QB 98 no 100.0 100.0 0.725 0.725 0.000 3 0 no 0.000 0 0
1 131 LEU QB 34 no 100.0 100.0 0.510 0.510 0.000 9 4 no 0.000 0 0
1 131 LEU QD 13 no 80.0 100.0 0.308 0.308 0.000 15 4 no 0.000 0 0
1 133 ASN QB 108 no 100.0 100.0 0.484 0.484 0.000 2 0 no 0.000 0 0
stop_
save_
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