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 |
|
|
593025 |
2n34   |
19966 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n34
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 7.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.996
_Stereo_assign_list.Total_e_high_states 24.576
_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 4 ARG QB 55 no 65.0 50.4 0.043 0.086 0.042 1 0 no 0.499 0 0
1 7 LEU QB 46 no 30.0 68.9 0.005 0.008 0.002 2 0 no 0.130 0 0
1 7 LEU QD 26 no 70.0 73.9 0.892 1.206 0.314 4 0 yes 1.691 11 12
1 9 ASP QB 17 no 75.0 91.4 0.063 0.069 0.006 5 0 no 0.152 0 0
1 13 LEU QB 35 no 70.0 62.0 0.067 0.108 0.041 3 1 no 0.634 0 1
1 13 LEU QD 48 no 70.0 47.4 0.021 0.043 0.023 2 1 no 0.593 0 1
1 16 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QB 25 yes 80.0 91.7 0.814 0.888 0.074 4 0 no 0.924 0 1
1 20 TYR QB 34 no 40.0 23.1 0.003 0.015 0.012 3 0 no 0.288 0 0
1 23 GLN QB 24 no 50.0 37.5 0.353 0.942 0.589 4 0 yes 1.776 5 7
1 25 LYS QB 47 no 55.0 58.5 0.025 0.044 0.018 2 1 no 0.378 0 0
1 25 LYS QG 33 no 50.0 49.3 0.241 0.488 0.247 3 0 yes 1.595 4 7
1 26 PRO QB 44 no 100.0 85.5 0.000 0.000 0.000 2 0 no 0.032 0 0
1 26 PRO QD 5 no 95.0 55.5 0.026 0.048 0.021 7 1 no 0.578 0 1
1 27 LEU QB 43 no 55.0 86.2 0.061 0.070 0.010 2 0 no 0.286 0 0
1 28 PHE QB 12 no 70.0 25.8 0.027 0.103 0.077 6 0 no 0.448 0 0
1 29 SER QB 42 no 40.0 58.8 0.029 0.049 0.020 2 0 no 0.426 0 0
1 30 ASN QB 41 no 25.0 22.4 0.002 0.008 0.006 2 0 no 0.135 0 0
1 32 ARG QB 54 no 65.0 40.4 0.106 0.261 0.156 1 0 no 0.901 0 9
1 33 LYS QG 53 no 80.0 9.5 0.008 0.086 0.078 1 0 no 0.729 0 3
1 34 ILE QG 23 no 50.0 85.2 0.068 0.079 0.012 4 0 no 0.424 0 0
1 35 HIS QB 11 no 85.0 73.8 0.804 1.090 0.286 6 0 yes 1.369 3 5
1 36 LEU QB 10 no 85.0 83.5 0.466 0.558 0.092 6 0 no 0.946 0 2
1 38 GLU QB 9 no 65.0 89.2 0.651 0.730 0.079 6 0 no 0.624 0 2
1 38 GLU QG 22 no 45.0 48.7 0.011 0.023 0.012 4 0 no 0.362 0 0
1 39 LEU QB 36 no 35.0 99.0 0.020 0.020 0.000 3 2 no 0.050 0 0
1 39 LEU QD 7 no 35.0 68.7 0.269 0.392 0.122 7 2 no 0.647 0 4
1 40 MET QB 40 no 35.0 57.6 0.154 0.267 0.113 2 0 no 0.820 0 4
1 41 LEU QB 13 no 85.0 82.7 0.130 0.158 0.027 6 1 no 0.616 0 1
1 41 LEU QD 18 no 75.0 63.3 2.393 3.779 1.386 5 1 yes 2.490 7 7
1 42 GLU QG 39 no 65.0 13.5 0.010 0.076 0.065 2 0 no 0.866 0 3
1 43 LYS QB 52 no 75.0 5.8 0.002 0.040 0.038 1 0 no 0.577 0 1
1 43 LYS QG 21 no 65.0 80.4 0.123 0.153 0.030 4 0 yes 1.211 1 3
1 44 CYS QB 16 yes 100.0 99.5 1.387 1.394 0.007 5 0 no 0.091 0 0
1 45 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 PRO QG 38 no 30.0 45.7 0.001 0.001 0.001 2 0 no 0.073 0 0
1 46 PHE QB 2 no 95.0 62.8 2.399 3.824 1.424 12 4 yes 2.266 2 4
1 47 PRO QB 37 no 20.0 100.0 0.008 0.008 0.000 2 0 no 0.002 0 0
1 47 PRO QD 6 yes 95.0 71.7 0.102 0.142 0.040 7 2 no 0.084 0 0
1 47 PRO QG 51 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.345 0 0
1 49 GLY QA 50 no 100.0 93.4 0.056 0.060 0.004 1 0 no 0.085 0 0
1 50 SER QB 31 no 70.0 56.1 0.014 0.025 0.011 3 0 no 0.209 0 0
1 52 LEU QB 1 no 95.0 90.9 1.027 1.130 0.103 12 4 yes 1.065 1 3
1 52 LEU QD 4 yes 75.0 77.5 2.500 3.226 0.726 8 4 yes 1.525 3 10
1 54 GLN QG 20 no 25.0 59.2 0.020 0.034 0.014 4 0 no 0.374 0 0
1 55 LYS QG 30 no 60.0 90.7 0.299 0.330 0.031 3 0 no 0.750 0 1
1 56 TRP QB 3 no 100.0 98.8 0.429 0.434 0.005 8 0 no 0.093 0 0
1 58 LEU QB 15 no 80.0 83.5 0.704 0.844 0.140 5 0 yes 1.265 2 2
1 59 ILE QG 19 no 85.0 83.4 0.007 0.008 0.001 4 0 no 0.256 0 0
1 60 LYS QB 8 no 50.0 57.4 0.565 0.984 0.419 6 0 yes 1.778 3 3
1 60 LYS QD 49 no 50.0 75.6 0.155 0.205 0.050 1 0 no 0.940 0 1
1 60 LYS QG 29 no 75.0 24.4 0.006 0.025 0.019 3 0 no 0.362 0 0
1 62 HIS QB 28 no 90.0 36.2 0.001 0.003 0.002 3 0 no 0.121 0 0
1 65 PRO QD 14 no 40.0 80.9 0.003 0.004 0.001 5 0 no 0.072 0 0
1 66 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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