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 |
|
|
592034 |
2mq9   |
25020 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mq9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 6.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.489
_Stereo_assign_list.Total_e_high_states 122.583
_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 6 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 12 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 TRP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QB 42 no 20.0 95.3 0.064 0.067 0.003 4 0 no 0.149 0 0
1 20 LEU QB 41 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.133 0 0
1 25 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 29 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLY QA 95 no 80.0 98.2 0.067 0.068 0.001 2 2 no 0.077 0 0
1 34 MET QB 18 no 65.0 72.5 0.850 1.171 0.322 5 2 no 0.112 0 0
1 34 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 40 no 45.0 99.5 0.411 0.413 0.002 4 0 no 0.174 0 0
1 43 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 44 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QG 38 no 55.0 99.0 0.031 0.031 0.000 4 0 no 0.040 0 0
1 51 MET QB 7 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.087 0 0
1 52 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASP QB 14 no 100.0 100.0 0.995 0.995 0.000 5 0 no 0.028 0 0
1 55 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QG 53 no 95.0 99.9 0.746 0.747 0.001 3 2 no 0.087 0 0
1 56 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PHE QD 80 no 25.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 60 SER QB 36 no 50.0 100.0 0.034 0.034 0.000 4 0 no 0.006 0 0
1 61 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 65 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASN QB 6 no 85.0 99.8 0.766 0.767 0.001 8 2 no 0.077 0 0
1 67 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 74 no 80.0 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 70 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.093 0 0
1 79 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ARG QB 28 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.127 0 0
1 81 ARG QG 52 no 30.0 64.2 0.064 0.100 0.036 3 1 no 0.371 0 0
1 82 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QB 8 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.167 0 0
1 85 TYR QD 2 yes 100.0 99.9 21.195 21.222 0.026 11 7 no 0.230 0 0
1 85 TYR QE 3 yes 100.0 100.0 33.672 33.688 0.016 10 10 no 0.167 0 0
1 87 LYS QB 51 no 100.0 99.4 1.552 1.562 0.010 3 0 no 0.245 0 0
1 87 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 88 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QB 17 no 100.0 1.0 0.000 0.010 0.010 5 2 no 0.335 0 0
1 93 LEU QD 1 no 50.0 10.2 1.272 12.415 11.143 20 13 no 0.246 0 0
1 95 VAL QG 12 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.207 0 0
1 96 TYR QD 46 no 65.0 42.8 4.247 9.917 5.670 4 2 yes 1.840 2 4
1 96 TYR QE 69 no 50.0 35.8 0.438 1.223 0.785 2 0 yes 2.041 9 12
1 97 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 104 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QB 25 no 100.0 98.4 0.035 0.036 0.001 4 0 no 0.079 0 0
1 106 LYS QG 66 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.249 0 0
1 107 GLU QB 11 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 107 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LYS QB 24 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.126 0 0
1 108 LYS QG 49 no 15.0 100.0 0.032 0.032 0.000 3 0 no 0.011 0 0
1 109 LYS QG 23 no 100.0 99.9 0.279 0.280 0.000 4 0 no 0.027 0 0
1 111 ASN QB 48 no 5.0 100.0 0.006 0.006 0.000 3 0 no 0.006 0 0
1 112 ILE QG 22 no 25.0 32.1 0.001 0.004 0.003 4 0 no 0.116 0 0
1 113 ASP QB 5 no 100.0 20.9 0.003 0.013 0.010 9 5 no 0.226 0 0
1 114 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 114 PHE QD 16 no 100.0 99.8 0.249 0.250 0.001 5 2 no 0.044 0 0
1 114 PHE QE 97 no 100.0 100.0 3.412 3.412 0.000 1 0 no 0.024 0 0
1 115 GLU QB 9 no 60.0 96.6 0.939 0.973 0.034 8 8 no 0.230 0 0
1 117 PHE QB 47 no 70.0 99.7 0.170 0.171 0.001 3 0 no 0.071 0 0
1 117 PHE QE 21 no 100.0 100.0 15.249 15.250 0.002 4 0 no 0.128 0 0
1 120 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 121 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LEU QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
1 125 TYR QD 61 no 85.0 76.7 2.324 3.032 0.708 2 0 yes 2.665 2 2
1 125 TYR QE 60 no 55.0 64.7 1.201 1.857 0.655 2 0 yes 2.758 3 3
1 126 LEU QB 59 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 126 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 127 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASP QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 129 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 131 PHE QD 4 no 45.0 6.0 0.347 5.778 5.431 9 5 yes 3.849 13 13
1 131 PHE QE 15 no 55.0 14.1 0.752 5.324 4.572 5 1 yes 3.417 19 20
1 139 LEU QD 54 no 75.0 100.0 0.809 0.809 0.000 2 0 no 0.027 0 0
1 140 LEU QD 96 no 50.0 100.0 0.824 0.824 0.000 1 0 no 0.009 0 0
stop_
save_
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