NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403501 |
1wjr   |
10031 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wjr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_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 0.011
_Stereo_assign_list.Total_e_high_states 431.634
_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 PRO QB 46 no 100.0 100.0 2.192 2.192 0.000 13 5 no 0.008 0 0
1 8 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 10 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 23 no 100.0 100.0 2.649 2.649 0.000 18 13 no 0.000 0 0
1 11 LEU QD 12 no 100.0 100.0 7.487 7.487 0.000 26 18 no 0.000 0 0
1 12 ILE QG 62 no 100.0 100.0 2.455 2.455 0.000 10 4 no 0.005 0 0
1 14 VAL QG 21 no 100.0 100.0 13.791 13.791 0.000 19 4 no 0.002 0 0
1 15 GLY QA 105 no 100.0 100.0 0.536 0.536 0.000 5 3 no 0.000 0 0
1 17 LEU QB 33 no 100.0 100.0 1.781 1.781 0.000 16 5 no 0.010 0 0
1 17 LEU QD 4 no 100.0 100.0 29.126 29.126 0.000 34 12 no 0.028 0 0
1 18 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 20 LEU QB 53 no 100.0 100.0 0.971 0.971 0.000 12 7 no 0.009 0 0
1 20 LEU QD 14 no 100.0 100.0 30.752 30.752 0.000 25 11 no 0.008 0 0
1 21 GLN QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 GLN QG 80 no 100.0 100.0 1.394 1.394 0.000 7 0 no 0.005 0 0
1 22 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 24 GLN QB 79 no 100.0 100.0 1.523 1.523 0.000 7 0 no 0.016 0 0
1 24 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 25 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 26 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 27 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLN QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 28 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 29 TYR QB 69 no 100.0 100.0 0.763 0.763 0.000 8 0 no 0.012 0 0
1 30 TRP QB 72 no 100.0 100.0 1.108 1.108 0.000 8 2 no 0.000 0 0
1 31 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 VAL QG 9 no 100.0 100.0 25.673 25.673 0.000 28 8 no 0.003 0 0
1 33 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 34 VAL QG 8 no 100.0 100.0 16.901 16.901 0.000 28 3 no 0.015 0 0
1 35 ILE QG 67 no 100.0 100.0 1.736 1.736 0.000 9 0 no 0.002 0 0
1 36 GLU QB 32 no 100.0 100.0 1.873 1.873 0.000 16 5 no 0.010 0 0
1 36 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ASN QB 61 no 100.0 100.0 0.602 0.602 0.000 10 3 no 0.002 0 0
1 37 ASN QD 20 no 100.0 100.0 0.553 0.553 0.000 19 4 no 0.006 0 0
1 38 VAL QG 27 no 100.0 100.0 24.765 24.765 0.000 16 2 no 0.010 0 0
1 39 GLY QA 103 no 100.0 100.0 0.273 0.273 0.000 5 0 no 0.000 0 0
1 40 GLY QA 28 no 100.0 100.0 0.951 0.952 0.000 16 3 no 0.035 0 0
1 41 ARG QB 59 no 100.0 100.0 1.031 1.032 0.000 10 1 no 0.035 0 0
1 42 LEU QB 25 no 100.0 100.0 0.954 0.954 0.000 17 8 no 0.000 0 0
1 42 LEU QD 6 no 100.0 100.0 16.675 16.675 0.000 32 15 no 0.017 0 0
1 43 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 43 ARG QD 37 no 100.0 100.0 0.803 0.803 0.000 14 1 no 0.021 0 0
1 43 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 LEU QB 56 no 100.0 100.0 2.938 2.938 0.000 11 3 no 0.000 0 0
1 44 LEU QD 15 no 100.0 100.0 25.431 25.431 0.000 24 5 no 0.017 0 0
1 45 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 45 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 TYR QB 19 no 100.0 100.0 1.320 1.320 0.000 20 6 no 0.000 0 0
1 47 VAL QG 3 no 100.0 100.0 18.329 18.330 0.000 34 7 no 0.007 0 0
1 48 GLY QA 51 no 100.0 100.0 3.189 3.190 0.000 12 4 no 0.016 0 0
1 49 LEU QB 45 no 100.0 100.0 5.303 5.303 0.000 13 5 no 0.002 0 0
1 49 LEU QD 1 no 100.0 100.0 21.374 21.375 0.000 43 13 no 0.074 0 0
1 50 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 50 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 TYR QB 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.020 0 0
1 57 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.020 0 0
1 57 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 58 TRP QB 90 no 100.0 100.0 2.411 2.411 0.000 6 0 no 0.004 0 0
1 59 LEU QB 39 no 100.0 100.0 2.331 2.332 0.001 14 7 no 0.050 0 0
1 59 LEU QD 17 no 100.0 100.0 1.038 1.038 0.000 21 8 no 0.029 0 0
1 60 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 TYR QB 65 no 100.0 100.0 1.040 1.040 0.000 10 5 no 0.000 0 0
1 62 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 LEU QD 24 no 100.0 100.0 1.240 1.240 0.000 17 4 no 0.000 0 0
1 63 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.014 0 0
1 64 TYR QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 65 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 65 ARG QD 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 66 LEU QB 50 no 45.0 100.0 0.005 0.005 0.000 12 4 no 0.002 0 0
1 66 LEU QD 13 no 100.0 100.0 14.912 14.912 0.000 25 7 no 0.027 0 0
1 67 ARG QB 151 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 68 PRO QB 102 no 100.0 100.0 0.364 0.364 0.000 5 0 no 0.000 0 0
1 68 PRO QD 60 no 100.0 100.0 1.938 1.938 0.000 10 2 no 0.003 0 0
1 68 PRO QG 78 no 100.0 100.0 3.334 3.334 0.000 7 0 no 0.068 0 0
1 69 VAL QG 16 no 100.0 100.0 20.536 20.536 0.000 21 3 no 0.041 0 0
1 70 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 TRP QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 CYS QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 73 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 73 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 76 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 77 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 78 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 79 MET QB 133 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.106 0 0
1 80 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.005 0 0
1 81 PRO QB 43 no 100.0 100.0 3.771 3.771 0.000 14 9 no 0.000 0 0
1 81 PRO QD 48 no 100.0 100.0 0.946 0.946 0.000 12 2 no 0.031 0 0
1 81 PRO QG 66 no 100.0 100.0 1.319 1.319 0.000 9 0 no 0.011 0 0
1 82 PRO QB 44 no 100.0 100.0 2.452 2.452 0.000 13 3 no 0.028 0 0
1 82 PRO QD 42 no 100.0 100.0 1.180 1.180 0.000 14 9 no 0.000 0 0
1 82 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 84 GLU QB 89 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 84 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 85 ILE QG 11 no 100.0 100.0 4.763 4.763 0.000 26 13 no 0.028 0 0
1 86 TYR QB 35 no 100.0 100.0 1.335 1.335 0.000 15 5 no 0.020 0 0
1 87 PRO QB 136 no 100.0 100.0 1.023 1.023 0.000 3 1 no 0.017 0 0
1 87 PRO QD 34 no 100.0 100.0 2.760 2.760 0.000 15 4 no 0.000 0 0
1 88 LEU QB 31 no 100.0 99.9 0.816 0.817 0.001 16 4 no 0.043 0 0
1 88 LEU QD 22 no 100.0 100.0 9.309 9.309 0.000 18 5 no 0.004 0 0
1 89 LYS QB 10 no 100.0 100.0 2.221 2.222 0.000 26 10 no 0.022 0 0
1 89 LYS QD 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 89 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.074 0 0
1 89 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 90 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 MET QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 93 GLU QB 38 no 100.0 100.0 1.520 1.521 0.000 14 4 no 0.059 0 0
1 93 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 94 TRP QB 36 no 100.0 100.0 5.103 5.103 0.000 14 0 no 0.007 0 0
1 95 LYS QB 86 no 100.0 100.0 2.931 2.931 0.000 6 0 no 0.019 0 0
1 95 LYS QG 55 no 100.0 100.0 1.684 1.684 0.000 11 1 no 0.011 0 0
1 96 CYS QB 58 no 100.0 100.0 0.980 0.980 0.000 10 0 no 0.025 0 0
1 98 LEU QB 18 no 100.0 100.0 2.279 2.279 0.000 20 5 no 0.000 0 0
1 98 LEU QD 5 no 100.0 100.0 7.817 7.817 0.000 32 6 no 0.009 0 0
1 99 GLU QB 101 no 100.0 100.0 2.105 2.105 0.000 5 0 no 0.000 0 0
1 99 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 100 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 102 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 102 LEU QD 30 no 100.0 100.0 8.454 8.454 0.000 16 4 no 0.013 0 0
1 103 ILE QG 83 no 100.0 100.0 0.400 0.400 0.000 6 0 no 0.003 0 0
1 104 ASP QB 29 no 100.0 100.0 3.136 3.136 0.000 16 4 no 0.000 0 0
1 107 LYS QB 54 no 100.0 100.0 1.983 1.983 0.000 11 0 no 0.002 0 0
1 107 LYS QG 47 no 100.0 100.0 1.253 1.253 0.000 12 0 no 0.008 0 0
1 108 PHE QB 104 no 100.0 98.3 0.101 0.103 0.002 5 2 no 0.051 0 0
1 109 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 110 LEU QB 40 no 100.0 100.0 1.183 1.183 0.000 14 8 no 0.030 0 0
1 110 LEU QD 7 no 100.0 100.0 7.929 7.929 0.000 30 13 no 0.000 0 0
1 111 PRO QB 64 no 100.0 100.0 2.240 2.240 0.000 10 5 no 0.000 0 0
1 111 PRO QD 26 no 100.0 100.0 4.441 4.441 0.000 17 14 no 0.000 0 0
1 111 PRO QG 81 no 100.0 100.0 0.450 0.450 0.000 7 6 no 0.000 0 0
1 112 MET QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 MET QG 82 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 113 GLU QB 63 no 100.0 100.0 1.488 1.488 0.000 10 5 no 0.000 0 0
1 113 GLU QG 57 no 100.0 100.0 1.456 1.456 0.000 11 4 no 0.000 0 0
1 114 VAL QG 2 no 100.0 100.0 24.439 24.439 0.000 37 18 no 0.004 0 0
1 115 PHE QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 5:12:31 AM GMT (wattos1)