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 |
|
|
542083 |
2lob   |
18205 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lob
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 18.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 7
_Stereo_assign_list.Total_e_low_states 1.909
_Stereo_assign_list.Total_e_high_states 80.825
_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 29 ARG QB 80 no 100.0 99.8 0.796 0.798 0.001 1 0 no 0.064 0 0
1 30 LYS QB 62 no 100.0 96.3 0.397 0.412 0.015 3 0 no 0.139 0 0
1 33 LEU QB 10 no 100.0 96.5 0.063 0.065 0.002 11 4 no 0.398 0 0
1 33 LEU QD 5 yes 100.0 99.9 14.854 14.862 0.008 15 4 no 0.114 0 0
1 34 LEU QB 79 no 100.0 99.9 1.442 1.444 0.002 1 0 no 0.061 0 0
1 38 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 GLY QA 77 no 100.0 100.0 0.058 0.058 0.000 1 0 no 0.000 0 0
1 41 LEU QB 76 no 28.6 65.6 0.006 0.009 0.003 1 0 no 0.244 0 0
1 41 LEU QD 35 no 100.0 99.4 4.458 4.483 0.025 6 0 no 0.388 0 0
1 43 ILE QG 50 no 85.7 100.0 0.379 0.379 0.000 4 0 no 0.005 0 0
1 44 SER QB 20 yes 100.0 100.0 0.363 0.363 0.000 8 0 no 0.016 0 0
1 45 ILE QG 34 yes 100.0 97.9 0.524 0.536 0.011 6 0 no 0.142 0 0
1 47 GLY QA 36 no 100.0 99.2 0.171 0.172 0.001 6 1 no 0.065 0 0
1 48 GLY QA 40 no 100.0 99.4 0.848 0.853 0.005 5 0 no 0.127 0 0
1 49 LYS QB 69 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 51 HIS QB 6 no 71.4 48.7 0.003 0.005 0.003 14 3 no 0.113 0 0
1 52 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 VAL QG 1 no 100.0 97.8 1.802 1.843 0.041 22 7 no 0.214 0 0
1 54 PRO QB 39 yes 100.0 93.4 1.114 1.193 0.079 5 0 no 0.349 0 0
1 54 PRO QD 37 no 100.0 100.0 0.005 0.005 0.000 6 4 no 0.094 0 0
1 54 PRO QG 75 no 100.0 99.4 1.055 1.061 0.006 1 0 no 0.105 0 0
1 55 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 56 LEU QB 14 no 100.0 99.9 0.417 0.417 0.000 10 5 no 0.036 0 0
1 56 LEU QD 3 no 100.0 99.5 3.696 3.715 0.020 19 6 no 0.161 0 0
1 57 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 GLU QG 68 no 42.9 71.4 0.002 0.003 0.001 2 0 no 0.045 0 0
1 60 ILE QG 38 yes 100.0 99.5 1.037 1.043 0.005 5 0 no 0.093 0 0
1 61 HIS QB 33 yes 100.0 92.3 0.710 0.769 0.059 6 0 no 0.303 0 0
1 62 PRO QB 24 no 71.4 31.8 0.001 0.004 0.003 7 1 no 0.091 0 0
1 62 PRO QD 41 no 71.4 86.2 0.024 0.028 0.004 5 5 no 0.091 0 0
1 62 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 GLY QA 7 no 100.0 62.5 0.081 0.129 0.049 13 0 no 0.336 0 0
1 64 GLN QB 47 no 57.1 87.6 0.425 0.485 0.060 4 0 no 0.273 0 0
1 64 GLN QE 67 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.127 0 0
1 65 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LEU QB 9 no 71.4 42.0 0.049 0.116 0.067 12 5 no 0.412 0 0
1 72 LEU QD 2 yes 100.0 89.4 0.811 0.907 0.096 19 5 no 0.253 0 0
1 73 HIS QB 19 no 100.0 17.7 0.017 0.095 0.079 8 0 no 0.275 0 0
1 74 VAL QG 73 yes 100.0 99.2 1.052 1.060 0.008 1 0 no 0.107 0 0
1 75 GLY QA 59 no 28.6 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 ASP QB 31 yes 100.0 99.7 0.940 0.943 0.003 6 0 no 0.068 0 0
1 78 ILE QG 66 no 100.0 99.3 0.507 0.511 0.004 2 0 no 0.094 0 0
1 79 LEU QB 58 no 57.1 96.8 0.403 0.416 0.013 3 0 no 0.231 0 0
1 81 VAL QG 4 no 100.0 98.7 5.979 6.059 0.079 15 0 no 0.295 0 0
1 82 ASN QB 8 no 100.0 98.6 0.309 0.313 0.004 13 6 no 0.118 0 0
1 82 ASN QD 17 no 71.4 99.8 2.945 2.951 0.007 9 6 no 0.118 0 0
1 83 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QB 23 yes 100.0 95.6 2.471 2.585 0.114 7 0 no 0.422 0 0
1 86 LEU QD 30 no 100.0 97.5 4.966 5.095 0.129 6 0 no 0.379 0 0
1 87 ARG QB 57 no 71.4 97.2 1.614 1.660 0.046 3 0 no 0.255 0 0
1 88 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QB 44 no 57.1 17.9 0.006 0.031 0.026 4 0 no 0.204 0 0
1 91 HIS QB 22 no 100.0 71.0 0.344 0.485 0.141 7 0 no 0.357 0 0
1 92 LYS QB 56 no 57.1 82.5 0.018 0.022 0.004 3 0 no 0.294 0 0
1 93 GLU QB 18 no 100.0 99.4 1.905 1.917 0.012 8 0 no 0.136 0 0
1 95 VAL QG 16 yes 100.0 96.1 2.300 2.394 0.094 9 0 no 0.265 0 0
1 97 ILE QG 29 no 100.0 17.2 0.001 0.005 0.004 6 0 no 0.089 0 0
1 98 LEU QB 21 no 100.0 69.4 0.215 0.309 0.094 7 0 no 0.311 0 0
1 98 LEU QD 55 no 100.0 86.4 1.007 1.166 0.159 3 0 no 0.352 0 0
1 99 SER QB 65 no 100.0 100.0 0.071 0.071 0.000 2 0 no 0.425 0 0
1 100 GLN QG 72 yes 100.0 100.0 1.066 1.066 0.000 1 0 no 0.024 0 0
1 101 GLN QB 54 yes 85.7 97.7 0.250 0.255 0.006 3 0 no 0.144 0 0
1 102 ARG QB 43 no 85.7 96.0 0.010 0.010 0.000 4 0 no 0.202 0 0
1 103 GLY QA 28 no 100.0 81.2 0.065 0.080 0.015 6 0 no 0.409 0 0
1 105 ILE QG 53 no 42.9 93.3 0.779 0.835 0.056 3 0 yes 1.350 2 5
1 106 GLU QB 15 yes 100.0 84.6 0.424 0.501 0.077 9 0 no 0.287 0 0
1 107 PHE QB 13 no 100.0 91.3 0.206 0.225 0.020 10 0 no 0.166 0 0
1 108 GLU QB 12 yes 100.0 99.4 2.019 2.032 0.013 10 0 no 0.172 0 0
1 109 VAL QG 27 no 85.7 63.2 0.017 0.027 0.010 6 0 no 0.139 0 0
1 110 VAL QG 26 no 85.7 100.0 0.696 0.696 0.000 6 0 no 0.020 0 0
1 111 TYR QB 25 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 112 VAL QG 52 no 100.0 100.0 3.193 3.193 0.000 3 0 no 0.000 0 0
2 2 GLU QB 71 no 28.6 99.9 0.111 0.111 0.000 1 0 no 0.020 0 0
2 3 VAL QG 70 no 42.9 58.5 0.087 0.149 0.062 1 0 no 0.780 0 2
2 4 GLN QE 42 no 100.0 84.9 0.027 0.031 0.005 4 0 no 0.320 0 0
2 5 ASP QB 64 no 100.0 88.6 0.031 0.035 0.004 2 0 no 0.376 0 0
2 7 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 LEU QD 11 no 100.0 99.3 7.270 7.324 0.054 10 0 no 0.288 0 0
stop_
save_
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