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 |
|
|
595098 |
2mw7   |
25302 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mw7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.117
_Stereo_assign_list.Total_e_high_states 22.024
_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 2 GLY QA 36 no 100.0 100.0 0.033 0.033 0.000 5 1 no 0.364 0 0
1 3 GLU QB 29 no 100.0 96.9 1.019 1.053 0.033 7 1 no 0.364 0 0
1 3 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 CYS QB 6 no 90.0 62.7 1.085 1.732 0.647 17 8 no 0.640 0 8
1 5 GLY QA 3 no 90.0 7.5 0.015 0.198 0.183 19 7 no 0.762 0 7
1 6 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 LYS QB 4 yes 100.0 98.6 0.188 0.190 0.003 18 9 no 0.126 0 0
1 7 LYS QD 17 no 25.0 53.6 0.035 0.066 0.031 11 9 no 0.388 0 0
1 7 LYS QE 28 no 10.0 15.5 0.006 0.036 0.030 8 6 no 0.525 0 2
1 7 LYS QG 11 no 85.0 74.7 0.036 0.049 0.012 14 8 no 0.362 0 0
1 8 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLU QB 35 no 25.0 100.0 0.034 0.034 0.000 5 0 no 0.000 0 0
1 9 GLU QG 45 no 95.0 80.9 0.024 0.030 0.006 3 0 no 0.593 0 1
1 10 PRO QB 22 yes 100.0 69.4 0.333 0.480 0.147 9 4 no 0.526 0 3
1 10 PRO QD 43 no 90.0 85.2 1.002 1.176 0.174 4 1 no 0.640 0 2
1 10 PRO QG 26 no 100.0 94.6 6.058 6.402 0.344 8 2 yes 0.621 0 12
1 11 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 CYS QB 14 no 90.0 67.4 0.101 0.150 0.049 11 2 no 0.521 0 1
1 13 GLY QA 25 no 95.0 87.0 1.153 1.325 0.172 8 2 no 0.601 0 1
1 14 ARG QB 1 no 100.0 100.0 0.031 0.031 0.000 20 7 no 0.000 0 0
1 14 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 ARG QG 10 no 80.0 80.8 0.042 0.052 0.010 14 6 no 0.618 0 3
1 15 PRO QB 47 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 31 no 5.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 15 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QB 16 no 90.0 56.8 0.042 0.074 0.032 11 4 no 0.561 0 1
1 19 LYS QD 18 no 20.0 5.3 0.005 0.087 0.082 10 4 no 0.665 0 3
1 19 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 19 LYS QG 23 no 60.0 93.8 0.641 0.684 0.042 9 8 no 0.601 0 1
1 20 VAL QG 7 no 100.0 91.1 1.031 1.132 0.101 16 5 no 0.618 0 4
1 21 CYS QB 8 no 75.0 19.3 0.012 0.060 0.049 16 7 no 0.680 0 2
1 22 ASN QB 44 no 100.0 100.0 0.003 0.003 0.000 4 2 no 0.086 0 0
1 22 ASN QD 30 no 100.0 62.8 0.249 0.397 0.148 7 4 no 0.762 0 5
1 24 PRO QD 39 no 100.0 99.1 0.011 0.011 0.000 4 0 no 0.445 0 0
1 25 TRP QB 9 no 100.0 98.6 0.061 0.061 0.001 15 3 no 0.541 0 1
1 26 VAL QG 2 no 50.0 67.9 0.263 0.386 0.124 19 4 no 0.634 0 6
1 27 CYS QB 24 no 95.0 45.8 0.418 0.912 0.494 8 1 no 0.721 0 18
1 28 ILE QG 13 no 50.0 89.2 0.682 0.764 0.083 11 1 no 0.613 0 5
1 29 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 29 LEU QD 12 no 100.0 94.0 1.013 1.078 0.065 13 7 no 0.561 0 1
1 31 SER QB 15 no 100.0 100.0 1.206 1.206 0.000 11 4 no 0.000 0 0
1 32 SER QB 32 no 100.0 97.3 1.154 1.187 0.033 6 0 no 0.485 0 0
1 33 ARG QB 27 no 100.0 100.0 0.008 0.008 0.000 8 3 no 0.234 0 0
1 33 ARG QD 34 no 55.0 86.5 0.006 0.007 0.001 6 4 no 0.102 0 0
1 33 ARG QG 20 no 100.0 0.0 0.000 0.007 0.007 9 3 no 0.334 0 0
1 34 CYS QB 5 no 100.0 99.2 0.695 0.701 0.006 17 4 no 0.274 0 0
1 35 GLU QB 38 no 35.0 86.6 0.043 0.049 0.007 4 0 no 0.277 0 0
1 36 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 36 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 PRO QB 48 no 100.0 100.0 0.024 0.024 0.000 2 2 no 0.634 0 1
1 37 PRO QD 52 no 35.0 97.5 0.144 0.147 0.004 1 1 no 0.270 0 0
stop_
save_
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