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 |
|
|
419911 |
2edx   |
10265 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2edx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.012
_Stereo_assign_list.Total_e_high_states 382.695
_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 9 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 12 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PRO QB 22 no 100.0 100.0 3.709 3.709 0.000 14 4 no 0.018 0 0
1 18 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 19 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 63 no 100.0 100.0 1.880 1.881 0.000 6 1 no 0.018 0 0
1 21 PRO QD 36 no 100.0 100.0 3.461 3.461 0.000 10 4 no 0.010 0 0
1 21 PRO QG 68 no 100.0 100.0 2.378 2.378 0.000 5 1 no 0.008 0 0
1 23 GLN QB 32 no 100.0 100.0 2.079 2.080 0.000 11 2 no 0.027 0 0
1 23 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.027 0 0
1 24 LYS QB 39 no 100.0 100.0 1.635 1.636 0.001 9 2 no 0.097 0 0
1 25 VAL QG 9 no 100.0 100.0 15.465 15.465 0.000 26 8 no 0.006 0 0
1 26 MET QB 46 no 100.0 100.0 1.335 1.335 0.000 8 1 no 0.001 0 0
1 27 CYS QB 12 no 100.0 100.0 3.110 3.110 0.000 21 10 no 0.003 0 0
1 30 MET QB 29 no 100.0 100.0 0.703 0.703 0.000 11 0 no 0.040 0 0
1 30 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 31 GLY QA 53 no 100.0 99.9 0.325 0.325 0.000 7 0 no 0.043 0 0
1 32 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 2 no 100.0 100.0 34.773 34.773 0.000 40 11 no 0.059 0 0
1 36 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 37 VAL QG 5 no 100.0 100.0 37.561 37.561 0.000 35 12 no 0.019 0 0
1 38 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 39 TRP QB 15 no 100.0 100.0 2.571 2.571 0.000 17 7 no 0.019 0 0
1 40 VAL QG 19 no 0.0 0.0 0.000 0.001 0.001 16 6 no 0.068 0 0
1 41 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 47 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 48 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 50 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 51 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 53 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 54 TYR QB 20 no 100.0 100.0 1.714 1.714 0.000 15 2 no 0.003 0 0
1 56 VAL QG 7 no 100.0 100.0 29.325 29.325 0.000 30 8 no 0.018 0 0
1 58 TYR QB 24 no 100.0 100.0 1.047 1.047 0.000 13 9 no 0.000 0 0
1 59 GLU QB 17 no 100.0 100.0 4.337 4.337 0.000 16 0 no 0.018 0 0
1 61 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 63 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 GLU QG 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 65 ASP QB 31 no 100.0 100.0 0.902 0.902 0.000 11 2 no 0.001 0 0
1 66 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLY QA 52 no 100.0 100.0 0.203 0.203 0.000 7 0 no 0.010 0 0
1 68 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 69 HIS QB 28 no 100.0 100.0 0.625 0.625 0.000 11 0 no 0.007 0 0
1 71 VAL QG 8 no 100.0 100.0 18.648 18.648 0.000 26 4 no 0.009 0 0
1 72 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 73 GLY QA 108 no 100.0 100.0 0.733 0.733 0.000 1 0 no 0.002 0 0
1 74 ILE QG 30 no 100.0 100.0 0.769 0.769 0.000 11 2 no 0.003 0 0
1 75 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 76 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 77 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 78 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 81 TRP QB 11 no 100.0 100.0 1.897 1.897 0.000 23 7 no 0.004 0 0
1 82 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 83 LEU QB 16 no 100.0 100.0 1.173 1.173 0.000 17 8 no 0.007 0 0
1 83 LEU QD 1 no 100.0 100.0 26.819 26.819 0.000 44 23 no 0.018 0 0
1 84 VAL QG 18 no 100.0 100.0 7.353 7.353 0.000 16 4 no 0.017 0 0
1 86 LEU QB 40 no 100.0 100.0 0.349 0.349 0.000 9 4 no 0.009 0 0
1 86 LEU QD 4 no 100.0 100.0 26.623 26.623 0.000 38 15 no 0.007 0 0
1 87 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 87 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LYS QB 33 no 100.0 100.0 0.440 0.440 0.000 10 0 no 0.024 0 0
1 88 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 89 TRP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TYR QB 23 no 100.0 100.0 4.822 4.822 0.000 14 5 no 0.044 0 0
1 93 ARG QB 25 no 100.0 100.0 1.028 1.028 0.000 12 2 no 0.000 0 0
1 93 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 93 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 10 no 100.0 100.0 28.693 28.693 0.000 26 13 no 0.044 0 0
1 96 VAL QG 3 no 100.0 100.0 25.042 25.042 0.000 39 17 no 0.008 0 0
1 97 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 97 ARG QG 51 no 100.0 100.0 2.047 2.047 0.000 7 0 no 0.002 0 0
1 99 HIS QB 50 no 100.0 100.0 2.854 2.854 0.000 7 0 no 0.009 0 0
1 102 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 104 PRO QB 69 no 100.0 100.0 2.351 2.351 0.000 5 2 no 0.003 0 0
1 105 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 106 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 108 SER QB 38 no 100.0 100.0 0.808 0.808 0.000 9 2 no 0.005 0 0
1 109 SER QB 90 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.167 0 0
1 110 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 PRO QD 67 no 100.0 100.0 1.725 1.725 0.000 5 0 no 0.014 0 0
1 110 PRO QG 88 no 100.0 100.0 0.796 0.796 0.000 2 0 no 0.000 0 0
1 111 VAL QG 14 no 100.0 100.0 18.369 18.369 0.000 20 6 no 0.008 0 0
1 112 LEU QB 26 no 100.0 100.0 2.126 2.126 0.000 12 5 no 0.031 0 0
1 112 LEU QD 13 no 100.0 100.0 18.335 18.335 0.000 20 6 no 0.006 0 0
1 113 VAL QG 6 no 100.0 100.0 36.369 36.369 0.000 33 9 no 0.019 0 0
1 114 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 114 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 114 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 116 ASP QB 37 no 100.0 100.0 2.388 2.388 0.000 9 0 no 0.035 0 0
1 117 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 118 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 119 VAL QG 21 no 100.0 100.0 0.989 0.989 0.000 15 4 no 0.028 0 0
1 120 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 120 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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