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 |
|
|
425910 |
2gto   |
6539 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gto
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.127
_Stereo_assign_list.Total_e_high_states 61.341
_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 12 GLU QB 40 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.108 0 0
1 12 GLU QG 62 no 100.0 0.0 0.000 0.001 0.001 3 3 no 0.061 0 0
1 13 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.024 0 0
1 14 GLU QB 55 no 65.0 98.9 0.094 0.095 0.001 3 0 no 0.146 0 0
1 15 ILE QG 13 no 100.0 99.8 2.912 2.917 0.005 14 9 no 0.108 0 0
1 16 LYS QB 87 no 100.0 99.8 1.771 1.774 0.004 1 1 no 0.092 0 0
1 16 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 71 no 60.0 99.8 0.257 0.258 0.000 2 1 no 0.066 0 0
1 17 LYS QB 81 no 75.0 100.0 0.145 0.145 0.000 1 0 no 0.000 0 0
1 18 LYS QB 22 no 100.0 99.9 0.949 0.950 0.000 10 0 no 0.052 0 0
1 18 LYS QE 21 no 35.0 95.9 0.034 0.035 0.001 10 0 no 0.093 0 0
1 18 LYS QG 36 no 100.0 100.0 0.987 0.987 0.000 6 0 no 0.035 0 0
1 19 PHE QB 17 no 100.0 99.9 1.069 1.070 0.001 12 6 no 0.058 0 0
1 21 LEU QB 39 no 100.0 100.0 1.629 1.629 0.000 6 3 no 0.066 0 0
1 21 LEU QD 12 no 20.0 99.3 0.056 0.056 0.000 14 4 no 0.088 0 0
1 23 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 24 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 GLN QB 79 no 30.0 96.0 0.005 0.005 0.000 1 0 no 0.044 0 0
1 26 GLN QG 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 27 VAL QG 20 no 65.0 99.4 0.061 0.061 0.000 11 4 no 0.070 0 0
1 28 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 29 HIS QB 7 no 95.0 69.4 0.299 0.431 0.132 17 3 no 0.514 0 1
1 30 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 LEU QD 33 no 30.0 100.0 0.088 0.088 0.000 7 4 no 0.000 0 0
1 32 LYS QB 32 no 100.0 100.0 1.844 1.844 0.000 7 3 no 0.050 0 0
1 34 CYS QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 36 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 3 no 100.0 93.2 2.024 2.172 0.149 24 4 no 0.654 0 2
1 38 LYS QG 59 no 60.0 98.1 0.174 0.177 0.003 3 1 no 0.127 0 0
1 39 GLY QA 14 no 90.0 96.0 0.188 0.196 0.008 13 9 no 0.127 0 0
1 42 ASN QB 26 no 100.0 99.5 0.839 0.843 0.004 8 0 no 0.199 0 0
1 43 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.028 0 0
1 44 LEU QB 16 no 100.0 98.6 2.224 2.256 0.031 12 5 no 0.201 0 0
1 44 LEU QD 5 no 100.0 99.9 3.465 3.467 0.002 22 7 no 0.107 0 0
1 45 SER QB 66 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PHE QB 10 no 100.0 99.9 2.540 2.544 0.004 16 6 no 0.150 0 0
1 47 LYS QB 65 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.177 0 0
1 47 LYS QD 84 no 100.0 99.5 0.563 0.565 0.003 1 1 no 0.150 0 0
1 47 LYS QG 76 no 95.0 99.7 0.645 0.647 0.002 1 0 no 0.076 0 0
1 48 GLN QB 35 no 100.0 99.7 3.264 3.274 0.010 6 0 no 0.175 0 0
1 48 GLN QG 31 no 100.0 99.5 1.579 1.587 0.008 7 1 no 0.176 0 0
1 49 GLY QA 52 no 100.0 100.0 2.059 2.060 0.001 4 3 no 0.061 0 0
1 50 GLU QB 6 no 100.0 97.4 3.859 3.963 0.103 17 3 no 0.394 0 0
1 51 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 GLN QG 51 no 5.0 100.0 0.005 0.005 0.000 4 1 no 0.000 0 0
1 52 ILE QG 27 no 100.0 100.0 0.594 0.594 0.000 8 1 no 0.021 0 0
1 53 GLU QB 61 no 95.0 58.9 0.000 0.000 0.000 3 2 no 0.070 0 0
1 53 GLU QG 28 no 80.0 99.9 0.893 0.894 0.001 8 4 no 0.107 0 0
1 54 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 56 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 56 ARG QD 45 no 50.0 92.0 0.051 0.056 0.004 5 2 no 0.186 0 0
1 56 ARG QG 75 no 55.0 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 60 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 83 no 100.0 100.0 0.004 0.004 0.000 1 1 no 0.125 0 0
1 64 LYS QB 23 no 100.0 95.3 0.001 0.001 0.000 10 3 no 0.066 0 0
1 64 LYS QD 42 no 30.0 100.0 0.023 0.023 0.000 5 0 no 0.000 0 0
1 64 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 LYS QG 19 no 100.0 99.9 7.210 7.220 0.010 11 4 no 0.130 0 0
1 65 TRP QB 18 no 100.0 100.0 0.658 0.659 0.000 11 3 no 0.000 0 0
1 66 LEU QB 44 no 80.0 100.0 0.076 0.076 0.000 5 2 no 0.000 0 0
1 66 LEU QD 2 no 100.0 100.0 1.974 1.974 0.000 27 8 no 0.012 0 0
1 67 GLY QA 9 no 100.0 99.8 1.433 1.436 0.003 17 7 no 0.103 0 0
1 68 ARG QB 15 no 100.0 99.9 0.874 0.875 0.001 12 1 no 0.053 0 0
1 68 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 68 ARG QG 50 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.036 0 0
1 71 ARG QB 41 no 10.0 96.4 0.001 0.001 0.000 5 0 no 0.028 0 0
1 72 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 74 TYR QB 11 no 55.0 89.3 0.092 0.103 0.011 14 3 no 0.274 0 0
1 75 GLY QA 8 no 100.0 99.5 1.849 1.859 0.010 17 7 no 0.135 0 0
1 76 TYR QB 24 no 100.0 100.0 2.164 2.164 0.000 10 6 no 0.047 0 0
1 77 ILE QG 4 no 65.0 13.4 0.059 0.439 0.380 24 9 yes 0.637 0 20
1 78 LYS QB 34 no 100.0 100.0 0.226 0.226 0.000 6 0 no 0.000 0 0
1 78 LYS QD 73 no 85.0 99.9 0.474 0.474 0.001 1 0 no 0.067 0 0
1 82 VAL QG 1 no 100.0 95.1 4.020 4.229 0.209 34 4 no 0.469 0 0
1 83 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 GLU QG 63 no 55.0 100.0 0.236 0.236 0.000 2 0 no 0.018 0 0
1 84 ILE QG 30 no 85.0 98.5 0.272 0.276 0.004 7 1 no 0.152 0 0
1 85 ASP QB 49 no 55.0 95.7 0.190 0.199 0.009 4 1 no 0.195 0 0
1 86 TYR QB 48 no 55.0 99.3 0.412 0.415 0.003 4 1 no 0.118 0 0
1 87 ASP QB 57 no 65.0 100.0 0.607 0.607 0.000 3 1 no 0.030 0 0
1 88 SER QB 60 no 15.0 98.1 0.002 0.002 0.000 3 2 no 0.030 0 0
1 89 LEU QD 82 no 30.0 100.0 0.176 0.176 0.000 1 1 no 0.000 0 0
stop_
save_
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