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 |
|
|
428614 |
2ida   |
7297 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ida
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 39.708
_Stereo_assign_list.Total_e_high_states 167.196
_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 3 MET QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 CYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 8 VAL QG 18 no 100.0 0.0 0.000 0.529 0.529 18 2 no 0.344 0 0
1 11 ILE QG 41 no 100.0 100.0 0.523 0.524 0.000 12 0 no 0.032 0 0
1 12 ARG QB 64 no 100.0 99.7 0.096 0.097 0.000 8 1 no 0.058 0 0
1 14 VAL QG 2 no 100.0 100.0 7.924 7.925 0.000 42 11 no 0.040 0 0
1 16 PRO QB 46 no 100.0 100.0 1.319 1.319 0.000 12 5 no 0.027 0 0
1 16 PRO QD 34 no 100.0 100.0 1.666 1.666 0.000 14 3 no 0.026 0 0
1 16 PRO QG 37 no 65.0 100.0 0.333 0.333 0.000 13 1 no 0.000 0 0
1 17 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QB 22 no 100.0 100.0 0.625 0.625 0.000 17 6 no 0.015 0 0
1 19 LEU QD 27 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.140 0 0
1 20 GLY QA 12 no 100.0 100.0 0.956 0.956 0.000 22 8 no 0.037 0 0
1 21 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.084 0 0
1 22 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.084 0 0
1 25 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.034 0 0
1 26 LYS QG 23 no 100.0 99.9 0.637 0.637 0.000 16 0 no 0.042 0 0
1 27 ILE QG 19 no 80.0 98.9 0.088 0.089 0.001 18 4 no 0.080 0 0
1 29 SER QB 70 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0
1 30 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 30 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TRP QB 35 no 95.0 100.0 0.166 0.166 0.000 14 6 no 0.000 0 0
1 32 VAL QG 8 no 100.0 100.0 8.213 8.213 0.000 25 4 no 0.036 0 0
1 33 HIS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 32 no 95.0 100.0 0.562 0.562 0.000 15 8 no 0.000 0 0
1 34 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 24 12 no 0.086 0 0
1 35 ARG QD 63 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.133 0 0
1 36 ILE QG 26 no 100.0 100.0 0.383 0.383 0.000 16 8 no 0.027 0 0
1 37 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 38 ARG QB 13 no 100.0 100.0 0.525 0.525 0.000 21 1 no 0.028 0 0
1 38 ARG QD 14 no 100.0 99.9 1.236 1.237 0.001 21 8 no 0.062 0 0
1 40 CYS QB 36 no 65.0 85.9 0.066 0.076 0.011 13 0 no 0.151 0 0
1 41 GLY QA 16 no 100.0 100.0 0.634 0.634 0.000 19 7 no 0.007 0 0
1 42 HIS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 VAL QG 1 no 100.0 100.0 19.021 19.023 0.002 44 12 no 0.088 0 0
1 44 GLY QA 40 no 60.0 100.0 0.301 0.301 0.000 12 0 no 0.006 0 0
1 45 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.041 0 0
1 46 CYS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 47 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 SER QB 69 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 50 PRO QD 31 no 80.0 99.8 0.318 0.318 0.001 15 6 no 0.057 0 0
1 51 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.074 0 0
1 52 LYS QB 11 no 100.0 99.0 0.144 0.146 0.001 22 8 no 0.079 0 0
1 52 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 52 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 52 LYS QG 30 no 100.0 99.9 0.662 0.662 0.001 15 4 no 0.060 0 0
1 53 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 56 ARG QB 47 no 100.0 100.0 0.032 0.032 0.000 11 0 no 0.000 0 0
1 56 ARG QG 78 no 60.0 100.0 0.113 0.113 0.000 6 0 no 0.000 0 0
1 57 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 PHE QB 58 no 100.0 100.0 0.788 0.788 0.000 10 3 no 0.037 0 0
1 58 PHE QD 42 no 100.0 0.0 0.000 0.008 0.008 12 2 no 0.108 0 0
1 58 PHE QE 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 64 PRO QB 43 no 100.0 100.0 1.222 1.222 0.000 12 4 no 0.020 0 0
1 64 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
1 65 ILE QG 4 no 100.0 80.4 3.751 4.663 0.913 29 9 yes 1.324 7 18
1 66 ILE QG 15 no 100.0 99.9 0.692 0.693 0.000 20 5 no 0.048 0 0
1 67 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 67 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLY QA 52 no 100.0 100.0 0.950 0.950 0.000 10 0 no 0.052 0 0
1 69 TYR QB 17 no 100.0 100.0 1.202 1.202 0.000 18 2 no 0.044 0 0
1 70 ASP QB 24 no 90.0 99.3 0.789 0.795 0.005 16 5 no 0.104 0 0
1 71 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QD 112 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.072 0 0
1 72 PRO QB 113 no 100.0 100.0 0.382 0.382 0.000 1 0 no 0.000 0 0
1 73 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 73 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 TRP QB 39 no 100.0 100.0 0.524 0.524 0.000 12 0 no 0.000 0 0
1 76 GLY QA 9 no 100.0 100.0 0.596 0.596 0.000 25 8 no 0.042 0 0
1 77 TRP QB 28 no 60.0 94.8 0.011 0.012 0.001 15 3 no 0.055 0 0
1 78 CYS QB 6 no 100.0 16.7 1.046 6.259 5.213 28 12 no 0.097 0 0
1 79 TYR QB 57 no 100.0 100.0 0.118 0.118 0.000 10 3 no 0.000 0 0
1 79 TYR QD 33 no 100.0 100.0 12.082 12.083 0.001 14 3 no 0.055 0 0
1 79 TYR QE 25 no 100.0 100.0 6.590 6.590 0.000 16 6 no 0.035 0 0
1 80 VAL QG 21 no 100.0 100.0 2.576 2.576 0.000 17 4 no 0.000 0 0
1 81 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.021 0 0
1 82 GLU QB 55 no 100.0 100.0 0.079 0.079 0.000 10 1 no 0.000 0 0
1 82 GLU QG 51 no 100.0 100.0 0.538 0.538 0.000 10 0 no 0.027 0 0
1 83 VAL QG 3 no 100.0 85.5 29.843 34.925 5.082 33 9 yes 2.996 20 20
1 85 PHE QB 50 no 50.0 37.0 0.058 0.156 0.098 11 4 no 0.000 0 0
1 85 PHE QD 38 no 50.0 2.6 0.167 6.415 6.248 13 3 yes 2.837 30 43
1 85 PHE QE 5 no 50.0 8.3 1.836 22.142 20.306 29 15 yes 3.867 98 139
1 86 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 LEU QD 7 no 100.0 0.0 0.000 0.331 0.331 26 14 no 0.074 0 0
1 88 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ARG QB 48 no 65.0 99.5 0.136 0.136 0.001 11 3 no 0.089 0 0
1 90 ARG QG 54 no 100.0 100.0 1.018 1.018 0.000 10 1 no 0.057 0 0
1 91 MET QB 29 no 100.0 100.0 0.116 0.116 0.000 15 4 no 0.025 0 0
1 91 MET QG 73 no 100.0 100.0 0.487 0.487 0.000 7 0 no 0.032 0 0
1 93 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 96 GLY QA 85 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.048 0 0
1 97 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 99 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 99 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 99 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 100 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 TYR QD 60 no 95.0 93.5 6.229 6.664 0.435 8 0 yes 2.871 1 2
1 101 TYR QE 49 no 95.0 93.3 7.124 7.632 0.508 11 4 yes 3.175 1 1
1 102 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.013 0 0
stop_
save_
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