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 |
|
|
580976 |
2mr5   |
25061 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mr5
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 0.524
_Stereo_assign_list.Total_e_high_states 102.588
_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 2 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 4 VAL QG 29 no 100.0 100.0 3.539 3.539 0.000 15 0 no 0.000 0 0
1 5 VAL QG 25 no 100.0 99.9 2.543 2.546 0.002 16 3 no 0.097 0 0
1 7 VAL QG 10 no 100.0 100.0 6.684 6.684 0.000 29 5 no 0.000 0 0
1 8 VAL QG 19 no 100.0 99.9 2.980 2.983 0.002 20 2 no 0.221 0 0
1 9 SER QB 36 no 100.0 0.0 0.000 0.007 0.007 12 2 no 0.219 0 0
1 10 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.087 0 0
1 11 ASP QB 26 no 90.0 99.1 0.140 0.142 0.001 16 4 no 0.095 0 0
1 13 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 LEU QB 43 no 35.0 91.7 0.005 0.005 0.000 8 2 no 0.057 0 0
1 15 LEU QD 7 no 100.0 99.4 6.795 6.836 0.041 34 6 no 0.285 0 0
1 16 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 LEU QD 11 no 100.0 100.0 3.851 3.851 0.000 28 6 no 0.031 0 0
1 19 LEU QB 24 no 100.0 100.0 0.297 0.297 0.000 18 1 no 0.000 0 0
1 19 LEU QD 1 no 100.0 98.9 5.044 5.099 0.055 43 9 no 0.316 0 0
1 20 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 5 no 100.0 100.0 12.643 12.647 0.004 36 7 no 0.178 0 0
1 22 VAL QG 12 no 100.0 100.0 1.203 1.203 0.000 27 7 no 0.000 0 0
1 23 LEU QB 33 no 100.0 100.0 0.012 0.012 0.000 13 5 no 0.161 0 0
1 23 LEU QD 23 no 65.0 99.0 0.670 0.677 0.007 19 5 no 0.206 0 0
1 24 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.064 0 0
1 26 ASP QB 34 no 15.0 100.0 0.067 0.067 0.000 13 6 no 0.000 0 0
1 27 PRO QB 109 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.228 0 0
1 27 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QD 107 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.130 0 0
1 29 VAL QG 16 no 100.0 99.7 1.379 1.383 0.004 23 7 no 0.141 0 0
1 30 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 VAL QG 18 no 100.0 99.0 0.558 0.563 0.006 21 2 no 0.223 0 0
1 33 ARG QD 47 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.282 0 0
1 33 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 36 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 43 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QG 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.105 0 0
1 53 PRO QB 37 no 90.0 99.1 0.539 0.544 0.005 12 4 no 0.200 0 0
1 53 PRO QD 78 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.100 0 0
1 55 VAL QG 2 no 100.0 99.9 10.789 10.804 0.014 42 8 no 0.205 0 0
1 56 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PHE QB 27 no 100.0 99.7 0.454 0.455 0.001 16 6 no 0.165 0 0
1 59 ARG QB 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.134 0 0
1 59 ARG QG 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.103 0 0
1 60 GLY QA 56 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.221 0 0
1 62 TYR QB 32 no 40.0 100.0 0.046 0.046 0.000 13 3 no 0.000 0 0
1 65 VAL QG 9 no 100.0 99.1 1.039 1.048 0.009 30 3 no 0.229 0 0
1 66 VAL QG 20 no 100.0 99.7 0.868 0.871 0.003 19 0 no 0.177 0 0
1 67 ARG QD 77 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.127 0 0
1 67 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 VAL QG 22 no 90.0 100.0 1.957 1.958 0.000 19 4 no 0.065 0 0
1 71 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 74 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 GLN QE 28 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.134 0 0
1 74 GLN QG 45 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.156 0 0
1 76 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 4 no 100.0 99.9 13.217 13.226 0.010 37 4 no 0.188 0 0
1 79 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 44 no 100.0 0.0 0.000 0.025 0.025 8 4 no 0.379 0 0
1 81 LEU QD 13 no 100.0 96.0 2.139 2.228 0.089 25 0 no 0.432 0 0
1 82 VAL QG 30 no 40.0 99.9 0.949 0.950 0.001 14 0 no 0.094 0 0
1 83 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 84 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 VAL QG 6 no 100.0 99.6 3.974 3.989 0.015 34 2 no 0.286 0 0
1 87 GLN QE 115 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.218 0 0
1 89 GLN QG 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 92 LEU QD 3 no 100.0 98.9 1.244 1.258 0.014 42 10 no 0.224 0 0
1 95 PHE QB 84 no 95.0 99.8 0.124 0.124 0.000 3 1 no 0.057 0 0
1 96 TYR QB 82 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.113 0 0
1 98 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 99 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 99 LEU QD 15 no 100.0 97.7 2.238 2.291 0.053 23 3 no 0.341 0 0
1 100 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ASP QB 54 no 5.0 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0
1 103 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 104 VAL QG 14 no 100.0 99.1 2.095 2.114 0.020 24 8 no 0.352 0 0
1 105 ASP QB 31 no 0.0 0.0 0.000 0.032 0.032 14 4 no 0.379 0 0
1 106 VAL QG 17 no 70.0 96.5 0.452 0.468 0.016 21 2 no 0.227 0 0
1 107 ARG QD 89 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.310 0 0
1 107 ARG QG 65 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.234 0 0
1 108 VAL QG 38 no 100.0 100.0 3.617 3.617 0.000 11 0 no 0.039 0 0
1 110 ASP QB 64 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.121 0 0
1 111 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 118 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LEU QD 21 no 65.0 92.8 0.132 0.142 0.010 19 4 no 0.193 0 0
1 120 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 120 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0
1 122 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QD 35 no 95.0 100.0 2.071 2.072 0.001 12 0 no 0.114 0 0
1 123 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 123 LEU QD 8 no 100.0 99.6 5.708 5.729 0.021 33 13 no 0.329 0 0
1 127 GLY QA 53 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.128 0 0
1 129 LEU QD 60 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.018 0 0
stop_
save_
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