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 |
|
|
510829 |
2rrm   |
11424 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rrm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 35
_Stereo_assign_list.Swap_percentage 54.7
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 32.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 69.368
_Stereo_assign_list.Total_e_high_states 167.183
_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 8 ILE QG 36 no 70.0 20.1 1.235 6.136 4.901 7 0 yes 4.016 15 15
1 9 TRP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 11 GLN QG 11 yes 100.0 94.1 3.790 4.028 0.238 15 1 yes 1.072 1 1
1 12 HIS QB 26 yes 100.0 93.5 2.128 2.275 0.147 11 2 no 0.107 0 0
1 14 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 25 yes 100.0 88.7 5.038 5.682 0.643 11 1 yes 1.642 3 4
1 17 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 18 ARG QG 5 yes 100.0 100.0 3.659 3.659 0.000 17 2 no 0.010 0 0
1 22 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 23 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 24 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLY QA 14 yes 100.0 100.0 0.271 0.271 0.000 15 2 no 0.016 0 0
1 26 ILE QG 52 yes 100.0 100.0 1.634 1.634 0.000 4 0 no 0.008 0 0
1 28 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 SER QB 51 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 31 GLY QA 24 yes 100.0 84.9 1.425 1.680 0.254 11 0 yes 1.230 1 5
1 32 ARG QB 9 yes 100.0 69.0 3.106 4.504 1.398 15 0 yes 2.374 8 13
1 33 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 41 GLU QB 49 yes 90.0 100.0 0.454 0.454 0.000 4 0 no 0.032 0 0
1 41 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 45 VAL QG 58 no 0.0 0.0 0.000 0.100 0.100 2 0 no 0.478 0 0
1 48 ASP QB 40 yes 100.0 100.0 1.199 1.199 0.000 6 0 no 0.030 0 0
1 49 VAL QG 17 no 100.0 0.0 0.000 1.172 1.172 14 0 yes 1.126 4 32
1 50 LEU QB 33 yes 100.0 100.0 1.899 1.899 0.000 9 1 no 0.008 0 0
1 50 LEU QD 2 no 100.0 85.9 5.344 6.219 0.875 31 7 no 0.923 0 16
1 54 PRO QD 45 yes 100.0 100.0 0.125 0.125 0.000 5 3 no 0.000 0 0
1 54 PRO QG 44 yes 100.0 92.6 1.412 1.525 0.113 6 2 no 0.695 0 3
1 56 GLU QB 21 yes 75.0 40.2 0.517 1.286 0.769 13 1 yes 1.333 6 16
1 57 GLY QA 43 no 100.0 100.0 0.095 0.095 0.000 6 1 no 0.348 0 0
1 58 GLN QB 18 yes 95.0 90.5 0.669 0.739 0.070 14 2 no 0.854 0 1
1 59 LEU QD 31 no 100.0 0.0 0.000 0.276 0.276 10 2 no 0.927 0 8
1 60 GLN QG 35 yes 100.0 100.0 0.276 0.276 0.000 8 0 no 0.003 0 0
1 62 ASN QB 48 yes 100.0 2.9 0.496 17.207 16.712 4 0 yes 4.669 38 38
1 63 ASP QB 7 yes 100.0 44.2 1.986 4.494 2.508 16 1 yes 3.239 12 16
1 65 VAL QG 4 yes 75.0 11.1 0.647 5.814 5.167 19 0 yes 2.017 52 72
1 67 MET QB 10 yes 100.0 63.3 3.997 6.315 2.318 15 1 yes 1.431 1 4
1 67 MET QG 6 yes 100.0 97.0 1.399 1.442 0.043 16 1 no 0.383 0 0
1 68 VAL QG 23 no 0.0 0.0 0.000 0.130 0.130 12 2 yes 1.292 1 2
1 69 ASN QB 13 yes 100.0 100.0 0.176 0.176 0.000 15 2 no 0.000 0 0
1 70 GLY QA 42 yes 100.0 100.0 0.231 0.231 0.000 6 1 no 0.012 0 0
1 71 VAL QG 30 no 100.0 0.0 0.000 1.063 1.063 10 2 yes 1.217 16 16
1 73 MET QB 20 yes 100.0 99.5 2.914 2.930 0.016 13 1 no 0.380 0 0
1 74 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 VAL QG 1 no 95.0 86.4 19.256 22.289 3.033 31 0 yes 2.143 22 47
1 82 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 83 GLN QB 32 yes 100.0 75.5 6.125 8.108 1.983 9 0 yes 2.785 10 12
1 83 GLN QG 16 yes 100.0 20.9 4.330 20.756 16.426 14 0 yes 4.587 41 48
1 84 GLN QB 12 yes 100.0 100.0 3.563 3.563 0.000 15 2 no 0.002 0 0
1 85 LEU QD 3 no 90.0 63.2 1.070 1.694 0.624 22 0 yes 1.359 4 13
1 88 SER QB 15 yes 100.0 81.7 4.356 5.330 0.974 14 0 yes 1.225 12 17
1 91 ASN QB 39 no 100.0 0.0 0.000 3.585 3.585 6 0 yes 2.999 17 23
1 93 LYS QB 8 yes 100.0 70.0 3.878 5.541 1.664 15 0 yes 1.944 14 22
1 93 LYS QG 27 yes 80.0 52.0 2.228 4.282 2.054 10 0 yes 2.237 11 11
1 96 ILE QG 29 yes 100.0 99.8 1.852 1.855 0.004 10 2 no 0.264 0 0
1 97 ARG QB 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 97 ARG QD 19 yes 100.0 99.9 2.466 2.467 0.002 13 0 no 0.112 0 0
1 98 ARG QB 38 yes 90.0 78.4 0.380 0.484 0.105 6 0 no 0.859 0 4
1 98 ARG QD 37 yes 100.0 100.0 0.484 0.484 0.000 6 0 no 0.019 0 0
1 99 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 99 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 99 LYS QG 22 yes 100.0 100.0 1.707 1.707 0.000 12 0 no 0.025 0 0
1 100 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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