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 |
|
|
564085 |
2m10   |
18834 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m10
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 23.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.703
_Stereo_assign_list.Total_e_high_states 210.352
_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 PRO QB 32 no 95.0 100.0 0.547 0.547 0.000 6 2 no 0.033 0 0
1 2 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 4 PRO QD 21 no 10.0 48.6 0.009 0.019 0.010 9 4 no 0.502 0 1
1 6 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.066 0 0
1 7 ILE QG 22 no 50.0 90.6 0.099 0.109 0.010 8 1 no 0.154 0 0
1 10 VAL QG 2 no 100.0 92.6 5.516 5.959 0.443 23 4 yes 0.667 0 10
1 12 LEU QB 28 no 100.0 92.8 1.045 1.126 0.081 6 1 no 0.687 0 2
1 12 LEU QD 12 no 100.0 75.4 21.939 29.086 7.147 13 4 yes 3.379 20 26
1 15 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 SER QB 64 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.157 0 0
1 19 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.045 0 0
1 19 LEU QD 31 no 70.0 22.0 0.028 0.128 0.100 6 2 no 0.472 0 0
1 23 VAL QG 18 no 100.0 100.0 4.623 4.623 0.000 10 3 no 0.000 0 0
1 26 GLY QA 33 no 100.0 78.0 1.105 1.417 0.312 6 3 no 0.000 0 0
1 27 VAL QG 8 no 100.0 62.2 2.297 3.693 1.396 16 2 yes 0.851 0 50
1 31 VAL QG 5 no 100.0 99.4 1.984 1.997 0.012 19 1 no 0.401 0 0
1 32 ARG QG 63 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 36 ILE QG 26 no 95.0 90.0 0.378 0.420 0.042 7 4 no 0.344 0 0
1 38 VAL QG 17 no 100.0 100.0 7.543 7.543 0.000 10 0 no 0.000 0 0
1 39 LYS QB 25 no 10.0 6.3 0.005 0.081 0.076 7 0 yes 1.271 1 1
1 39 LYS QG 45 no 0.0 0.0 0.000 0.099 0.099 4 0 no 0.460 0 0
1 41 VAL QG 10 no 100.0 82.7 3.402 4.113 0.712 14 0 yes 0.798 0 21
1 42 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QG 61 no 100.0 100.0 0.034 0.034 0.000 2 0 no 0.000 0 0
1 44 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 45 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 47 no 100.0 0.0 0.000 1.583 1.583 4 2 yes 2.220 12 20
1 52 ARG QD 30 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.095 0 0
1 53 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 55 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASP QB 57 no 100.0 0.0 0.000 0.051 0.051 2 0 no 0.322 0 0
1 58 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 58 ARG QD 68 no 100.0 0.0 0.000 0.057 0.057 2 2 no 0.468 0 0
1 59 VAL QG 7 no 100.0 99.6 23.501 23.602 0.102 17 1 no 0.510 0 1
1 60 LEU QD 9 no 100.0 93.2 13.103 14.057 0.954 15 3 yes 1.807 7 13
1 62 VAL QG 15 no 100.0 100.0 2.480 2.480 0.000 11 2 no 0.000 0 0
1 64 GLY QA 55 no 95.0 100.0 0.019 0.019 0.000 2 0 no 0.000 0 0
1 65 VAL QG 27 yes 95.0 59.8 0.676 1.131 0.454 6 0 yes 1.412 1 8
1 66 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 67 LEU QB 16 no 100.0 95.0 1.696 1.784 0.089 11 4 no 0.338 0 0
1 67 LEU QD 4 no 100.0 98.8 22.552 22.833 0.281 21 6 no 0.934 0 8
1 69 GLY QA 67 no 100.0 99.9 1.369 1.371 0.002 2 1 no 0.000 0 0
1 72 HIS QB 40 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 74 GLN QB 14 no 95.0 49.3 0.125 0.254 0.129 11 1 yes 1.057 1 3
1 74 GLN QG 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 76 VAL QG 36 no 100.0 100.0 0.136 0.136 0.000 5 1 no 0.000 0 0
1 79 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 79 LEU QD 13 no 100.0 93.5 6.573 7.026 0.453 12 4 yes 1.200 2 6
1 81 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLY QA 53 no 100.0 100.0 1.050 1.050 0.000 2 0 no 0.026 0 0
1 84 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 85 VAL QG 3 no 100.0 96.7 17.708 18.306 0.598 21 2 yes 0.827 0 22
1 86 VAL QG 6 no 100.0 97.4 21.329 21.904 0.576 17 1 yes 1.250 2 14
1 88 LEU QB 24 yes 80.0 12.9 0.952 7.362 6.410 8 4 yes 3.034 22 40
1 88 LEU QD 20 no 40.0 36.6 1.771 4.841 3.071 9 2 yes 1.694 32 58
1 89 LEU QB 19 no 100.0 100.0 0.912 0.912 0.000 9 2 no 0.000 0 0
1 89 LEU QD 11 no 100.0 99.6 3.609 3.623 0.013 13 2 no 0.143 0 0
1 90 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 90 LEU QD 1 yes 100.0 84.4 11.737 13.902 2.165 27 5 yes 1.903 10 48
1 91 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 92 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 93 GLY QA 37 no 100.0 0.0 0.000 0.241 0.241 4 0 yes 0.818 0 10
1 94 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PRO QB 50 no 100.0 96.9 0.796 0.821 0.025 2 0 no 0.561 0 1
1 96 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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