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 |
|
|
420247 |
2eem   |
15140 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eem
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 20.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 46.474
_Stereo_assign_list.Total_e_high_states 188.214
_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 1 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 CYS QB 9 no 100.0 99.7 1.384 1.389 0.005 9 3 no 0.084 0 0
1 5 ARG QB 22 no 90.0 56.2 0.038 0.068 0.030 6 0 no 0.277 0 0
1 5 ARG QG 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 6 CYS QB 3 no 100.0 96.2 0.735 0.764 0.029 13 7 no 0.154 0 0
1 7 LYS QB 15 no 100.0 99.7 2.315 2.321 0.006 7 1 no 0.122 0 0
1 8 GLY QA 10 no 100.0 97.4 0.254 0.261 0.007 8 0 no 0.092 0 0
1 9 HIS QB 21 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.124 0 0
1 10 CYS QB 7 no 100.0 94.5 0.725 0.767 0.042 11 4 no 0.227 0 0
1 11 ARG QB 20 no 100.0 81.5 0.074 0.091 0.017 6 0 no 0.177 0 0
1 13 ARG QB 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 14 ARG QB 34 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.259 0 0
1 15 CYS QB 2 no 100.0 97.9 3.344 3.417 0.073 18 4 no 0.227 0 0
1 16 GLY QA 28 no 100.0 86.8 0.196 0.226 0.030 6 2 no 0.180 0 0
1 17 TYR QB 27 no 100.0 98.3 1.143 1.162 0.019 6 2 no 0.197 0 0
1 17 TYR QD 37 no 85.0 87.2 5.518 6.325 0.807 4 4 yes 1.132 1 7
1 18 TYR QB 18 no 100.0 100.0 0.787 0.787 0.000 6 0 no 0.000 0 0
1 18 TYR QD 40 no 100.0 99.9 36.377 36.397 0.021 3 3 no 0.222 0 0
1 18 TYR QE 30 no 100.0 100.0 22.784 22.789 0.005 5 1 no 0.201 0 0
1 20 SER QB 1 no 100.0 99.2 3.701 3.731 0.030 19 8 no 0.222 0 0
1 21 VAL QG 36 no 100.0 100.0 2.121 2.121 0.000 4 3 no 0.037 0 0
1 22 LEU QB 25 no 100.0 99.0 1.466 1.480 0.014 6 1 no 0.141 0 0
1 22 LEU QD 4 no 100.0 95.2 1.624 1.706 0.082 12 5 no 0.532 0 1
1 23 TYR QB 5 no 100.0 12.4 1.348 10.865 9.517 12 6 yes 3.743 28 28
1 23 TYR QD 44 no 70.0 89.4 4.508 5.044 0.537 2 2 yes 1.869 1 2
1 23 TYR QE 35 no 70.0 85.1 13.063 15.356 2.293 4 3 yes 3.491 10 15
1 24 ARG QB 13 no 100.0 67.5 2.862 4.242 1.380 8 4 yes 2.848 4 7
1 24 ARG QG 39 no 100.0 72.2 2.929 4.055 1.125 3 1 no 0.019 0 0
1 25 GLY QA 11 no 95.0 79.9 0.227 0.284 0.057 8 2 no 0.532 0 1
1 26 ARG QB 26 no 100.0 36.4 1.101 3.028 1.926 6 2 yes 2.553 14 14
1 26 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 CYS QB 24 no 100.0 100.0 0.379 0.379 0.000 6 1 no 0.000 0 0
1 28 TYR QB 17 no 100.0 99.3 1.500 1.510 0.010 6 0 no 0.140 0 0
1 28 TYR QD 16 no 65.0 46.1 10.896 23.640 12.744 7 3 yes 3.934 23 35
1 28 TYR QE 29 no 65.0 50.6 15.033 29.728 14.694 6 4 yes 3.623 36 37
1 29 CYS QB 14 no 100.0 99.9 0.235 0.235 0.000 7 0 no 0.049 0 0
1 30 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 30 LYS QG 41 no 95.0 94.9 0.127 0.134 0.007 2 0 no 0.178 0 0
1 31 CYS QB 8 no 100.0 57.8 0.144 0.248 0.105 10 0 no 0.285 0 0
1 32 LEU QB 12 no 90.0 68.5 1.467 2.141 0.675 8 3 yes 2.330 3 3
1 32 LEU QD 23 no 60.0 89.5 0.256 0.286 0.030 6 1 no 0.522 0 1
1 33 ARG QB 6 no 100.0 91.1 1.017 1.115 0.099 11 3 no 0.958 0 2
1 33 ARG QG 38 no 70.0 68.2 0.063 0.092 0.029 3 1 no 0.165 0 0
1 34 CYS QB 31 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.130 0 0
stop_
save_
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