NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448963 |
2odx   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2odx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 4.842
_Stereo_assign_list.Total_e_high_states 180.218
_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 19 MET QB 29 yes 100.0 92.9 0.691 0.743 0.053 8 3 no 0.389 0 0
1 19 MET QG 24 no 81.0 44.1 0.006 0.014 0.008 10 5 no 0.214 0 0
1 20 LYS QG 15 no 100.0 99.7 3.436 3.445 0.009 14 4 no 0.124 0 0
1 21 ASP QB 27 no 19.0 20.7 0.006 0.030 0.024 9 3 no 0.184 0 0
1 22 PRO QB 53 no 100.0 99.8 4.319 4.329 0.010 4 2 no 0.153 0 0
1 22 PRO QD 13 no 100.0 99.7 3.480 3.492 0.012 15 7 no 0.124 0 0
1 22 PRO QG 33 yes 95.2 54.2 0.160 0.295 0.135 7 1 no 0.414 0 0
1 23 ILE QG 39 no 85.7 24.5 0.005 0.020 0.015 7 3 no 0.153 0 0
1 24 ILE QG 45 yes 100.0 100.0 0.447 0.447 0.000 5 1 no 0.000 0 0
1 25 ILE QG 21 no 100.0 99.5 0.366 0.368 0.002 11 2 no 0.062 0 0
1 26 GLU QB 44 no 100.0 96.0 0.022 0.023 0.001 5 1 no 0.071 0 0
1 26 GLU QG 17 yes 81.0 32.9 0.227 0.691 0.464 14 8 yes 1.194 1 7
1 27 SER QB 40 no 19.0 99.7 0.027 0.027 0.000 7 4 no 0.000 0 0
1 28 TYR QB 63 no 9.5 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ASP QB 23 no 42.9 67.9 0.284 0.418 0.134 10 0 no 0.564 0 3
1 30 ASP QB 38 no 76.2 5.3 0.003 0.053 0.050 7 2 no 0.485 0 0
1 33 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 VAL QG 2 no 100.0 99.8 2.235 2.239 0.005 29 7 no 0.078 0 0
1 36 CYS QB 26 no 71.4 98.3 0.226 0.230 0.004 9 3 no 0.102 0 0
1 38 GLY QA 42 no 14.3 1.3 0.000 0.006 0.006 6 3 no 0.122 0 0
1 39 SER QB 47 no 61.9 99.8 0.890 0.892 0.002 5 3 no 0.122 0 0
1 40 PRO QB 57 no 100.0 99.9 1.202 1.203 0.001 3 0 no 0.067 0 0
1 42 GLY QA 31 no 100.0 99.8 0.488 0.489 0.001 7 0 no 0.082 0 0
1 43 SER QB 37 no 61.9 88.9 0.497 0.559 0.062 7 2 no 0.548 0 1
1 44 HIS QB 28 no 100.0 100.0 5.493 5.494 0.001 8 2 no 0.096 0 0
1 46 ILE QG 12 no 100.0 94.9 7.962 8.394 0.431 16 2 yes 0.609 0 28
1 47 MET QB 36 no 52.4 94.5 1.483 1.568 0.086 7 2 no 0.527 0 1
1 47 MET QG 8 no 61.9 87.6 3.951 4.512 0.561 21 9 no 0.652 0 25
1 48 TRP QB 56 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.072 0 0
1 49 LEU QB 51 no 100.0 100.0 0.230 0.230 0.000 4 1 no 0.033 0 0
1 49 LEU QD 1 no 100.0 97.2 8.386 8.632 0.246 39 13 no 0.509 0 1
1 50 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 PRO QB 55 no 100.0 69.1 0.050 0.072 0.022 3 0 no 0.517 0 4
1 51 PRO QD 59 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.029 0 0
1 51 PRO QG 54 no 100.0 99.9 0.950 0.951 0.001 4 3 no 0.073 0 0
1 53 VAL QG 7 no 100.0 99.2 43.855 44.231 0.376 22 10 no 0.698 0 5
1 54 ASN QB 16 no 100.0 93.5 1.073 1.147 0.074 14 8 no 0.342 0 0
1 54 ASN QD 30 no 38.1 6.4 0.005 0.079 0.074 8 5 no 0.342 0 0
1 55 GLU QB 49 no 85.7 65.8 0.024 0.036 0.012 4 0 no 0.481 0 0
1 55 GLU QG 18 no 100.0 99.0 1.396 1.411 0.015 13 5 no 0.132 0 0
1 56 VAL QG 6 no 100.0 96.4 20.183 20.936 0.753 23 7 no 0.118 0 0
1 58 ARG QB 32 no 9.5 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 58 ARG QG 41 no 90.5 99.8 0.758 0.759 0.002 6 1 no 0.123 0 0
1 59 CYS QB 11 no 66.7 77.0 0.019 0.024 0.006 17 4 no 0.122 0 0
1 60 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 GLU QB 22 no 61.9 44.5 0.063 0.142 0.079 11 4 no 0.573 0 8
1 61 GLU QG 14 no 61.9 43.4 0.157 0.361 0.204 14 2 no 0.617 0 9
1 62 CYS QB 35 no 100.0 99.8 4.900 4.907 0.007 7 2 no 0.110 0 0
1 63 GLY QA 48 no 100.0 100.0 0.289 0.289 0.000 4 0 no 0.050 0 0
1 64 SER QB 25 no 100.0 98.7 3.840 3.892 0.052 9 2 no 0.313 0 0
1 65 VAL QG 5 no 100.0 100.0 9.208 9.208 0.001 23 7 no 0.043 0 0
1 67 LYS QB 58 no 100.0 99.9 1.426 1.427 0.001 2 0 no 0.063 0 0
1 67 LYS QD 43 yes 95.2 63.6 0.429 0.675 0.246 5 1 no 0.847 0 7
1 67 LYS QG 34 no 66.7 99.7 0.864 0.867 0.003 7 2 no 0.084 0 0
1 68 LEU QB 20 no 100.0 100.0 2.402 2.402 0.000 12 4 no 0.009 0 0
1 68 LEU QD 4 no 100.0 99.7 16.382 16.427 0.046 27 9 no 0.446 0 0
1 69 ASN QB 10 no 95.2 98.7 5.641 5.714 0.074 19 11 no 0.707 0 1
1 69 ASN QD 9 no 100.0 99.5 1.546 1.553 0.008 19 10 yes 1.377 1 1
1 70 PRO QB 52 no 100.0 96.2 1.234 1.283 0.048 4 2 no 0.707 0 1
1 70 PRO QD 19 no 100.0 99.9 1.809 1.812 0.002 13 7 no 0.075 0 0
1 70 PRO QG 50 yes 100.0 89.0 1.150 1.293 0.143 4 1 no 0.698 0 5
1 71 VAL QG 3 no 95.2 97.1 9.190 9.461 0.271 29 13 yes 1.120 2 10
1 72 GLY QA 46 no 4.8 98.4 0.012 0.012 0.000 5 2 no 0.026 0 0
stop_
save_
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