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 |
|
|
494754 |
2kro   |
16643 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kro
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.773
_Stereo_assign_list.Total_e_high_states 80.298
_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 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QB 43 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.078 0 0
1 6 LYS QG 57 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.273 0 0
1 7 GLU QB 20 no 100.0 99.3 1.532 1.543 0.011 10 6 no 0.282 0 0
1 7 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 8 TYR QB 18 no 100.0 51.4 0.304 0.591 0.287 10 0 no 0.946 0 4
1 9 CYS QB 11 no 0.0 0.0 0.000 0.044 0.044 11 0 no 0.419 0 0
1 10 ARG QB 34 no 100.0 100.0 0.103 0.103 0.000 7 0 no 0.000 0 0
1 10 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QB 59 no 100.0 96.2 0.438 0.455 0.017 3 1 no 0.369 0 0
1 12 LEU QD 3 no 100.0 99.7 4.039 4.051 0.011 16 1 no 0.286 0 0
1 13 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 14 PRO QB 55 no 100.0 100.0 0.211 0.211 0.000 4 0 no 0.030 0 0
1 14 PRO QD 10 no 100.0 100.0 1.000 1.000 0.000 13 4 no 0.000 0 0
1 15 TYR QB 28 no 100.0 100.0 1.396 1.397 0.001 8 0 no 0.079 0 0
1 17 GLY QA 14 no 100.0 0.1 0.000 0.056 0.056 11 3 no 0.520 0 1
1 19 ASN QB 33 no 100.0 0.0 0.000 0.120 0.120 7 0 no 0.526 0 1
1 20 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 GLU QG 70 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.192 0 0
1 21 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 6 no 100.0 94.1 1.867 1.985 0.118 15 3 no 0.897 0 2
1 22 GLU QG 54 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.283 0 0
1 23 LEU QB 35 no 100.0 99.3 1.595 1.606 0.011 7 1 no 0.234 0 0
1 25 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 67 no 0.0 0.0 0.000 0.040 0.040 2 0 no 0.365 0 0
1 27 GLU QB 29 no 100.0 0.0 0.000 0.041 0.041 8 2 no 0.643 0 1
1 27 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 GLY QA 77 no 80.0 100.0 0.036 0.036 0.000 1 0 no 0.000 0 0
1 29 GLU QB 32 no 100.0 96.6 0.505 0.523 0.018 7 0 no 0.271 0 0
1 30 ILE QG 31 no 100.0 100.0 1.337 1.337 0.001 7 0 no 0.077 0 0
1 31 ILE QG 17 no 90.0 99.6 2.166 2.175 0.009 10 0 no 0.291 0 0
1 32 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 33 LEU QB 15 no 100.0 99.4 0.483 0.485 0.003 11 5 no 0.164 0 0
1 33 LEU QD 2 no 100.0 100.0 7.362 7.362 0.000 18 7 no 0.000 0 0
1 34 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 35 SER QB 30 no 100.0 0.0 0.000 0.028 0.028 8 4 no 0.336 0 0
1 36 LYS QB 51 no 100.0 95.7 1.634 1.708 0.074 4 0 no 0.693 0 1
1 36 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 36 LYS QE 76 no 50.0 96.3 0.049 0.051 0.002 1 0 no 0.137 0 0
1 36 LYS QG 5 no 90.0 11.3 0.039 0.340 0.302 15 2 yes 1.147 1 3
1 37 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 37 GLU QG 40 no 0.0 0.0 0.000 0.027 0.027 6 0 no 0.319 0 0
1 39 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QB 27 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.285 0 0
1 40 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLY QA 64 no 100.0 0.0 0.000 0.645 0.645 2 0 yes 1.913 2 2
1 43 TRP QB 13 no 100.0 99.8 2.023 2.028 0.005 11 3 no 0.143 0 0
1 44 TRP QB 26 no 100.0 99.9 0.717 0.718 0.000 8 0 no 0.047 0 0
1 45 LYS QB 4 no 100.0 95.9 0.986 1.028 0.042 16 5 no 0.374 0 0
1 45 LYS QG 25 no 90.0 82.6 0.649 0.786 0.137 8 0 yes 1.168 1 1
1 46 GLY QA 7 no 100.0 100.0 1.356 1.357 0.000 14 2 no 0.062 0 0
1 47 GLU QB 39 no 70.0 99.2 0.063 0.063 0.000 6 0 no 0.058 0 0
1 47 GLU QG 23 no 100.0 87.5 3.258 3.725 0.467 9 1 yes 1.147 2 5
1 48 LEU QB 9 no 100.0 97.5 1.032 1.058 0.026 13 4 no 0.308 0 0
1 48 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.078 0 0
1 49 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ASN QD 44 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.134 0 0
1 51 LYS QB 45 no 100.0 99.2 2.858 2.880 0.023 5 0 no 0.301 0 0
1 51 LYS QD 63 no 100.0 0.0 0.000 0.620 0.620 2 0 yes 1.591 2 4
1 51 LYS QG 49 no 70.0 52.7 0.050 0.095 0.045 4 0 no 0.586 0 1
1 52 GLU QB 22 no 100.0 77.8 3.449 4.430 0.981 9 1 yes 1.175 3 12
1 52 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLY QA 12 no 100.0 93.7 2.452 2.618 0.166 11 3 no 0.893 0 2
1 54 VAL QG 1 no 100.0 99.5 19.439 19.538 0.099 23 6 no 0.462 0 0
1 55 PHE QB 24 no 100.0 97.7 2.800 2.867 0.067 8 0 no 0.336 0 0
1 56 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASP QB 37 no 0.0 0.0 0.000 0.043 0.043 6 0 no 0.350 0 0
1 58 ASN QB 36 no 30.0 81.2 0.001 0.001 0.000 7 2 no 0.042 0 0
1 58 ASN QD 58 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.203 0 0
1 59 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 61 VAL QG 8 no 100.0 100.0 8.297 8.297 0.000 13 0 no 0.049 0 0
1 62 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 GLN QG 16 no 0.0 0.0 0.000 0.070 0.070 10 0 no 0.490 0 0
1 63 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 60 no 0.0 0.0 0.000 0.055 0.055 2 0 no 0.407 0 0
stop_
save_
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