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 |
|
|
580029 |
2mbe   |
19397 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 6.0
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 5.251
_Stereo_assign_list.Total_e_high_states 58.825
_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 LEU QB 59 no 100.0 47.4 0.905 1.911 1.006 2 0 yes 1.084 6 8
1 1 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 2 CYS QB 58 no 100.0 100.0 0.262 0.262 0.000 2 0 no 0.000 0 0
1 3 VAL QG 23 no 100.0 100.0 0.203 0.203 0.000 3 0 no 0.000 0 0
1 4 HIS QB 2 no 100.0 94.5 2.454 2.596 0.143 6 0 no 0.495 0 0
1 5 VAL QG 12 no 100.0 95.2 4.164 4.371 0.208 4 0 no 0.584 0 3
1 6 ARG QB 57 no 100.0 88.3 0.274 0.311 0.036 2 0 no 0.330 0 0
1 6 ARG QD 56 no 100.0 98.1 2.607 2.656 0.050 2 0 no 0.355 0 0
1 6 ARG QG 55 no 50.0 77.9 0.069 0.088 0.019 2 0 no 0.570 0 2
1 7 SER QB 67 no 100.0 93.2 0.259 0.278 0.019 1 0 no 0.389 0 0
1 10 TRP QB 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 ASP QB 54 no 100.0 0.0 0.000 0.082 0.082 2 0 no 0.371 0 0
1 13 MET QB 22 yes 100.0 75.5 0.101 0.134 0.033 3 0 no 0.511 0 1
1 13 MET QG 53 no 12.5 35.2 0.001 0.003 0.002 2 0 no 0.092 0 0
1 16 ASP QB 52 no 100.0 97.5 1.489 1.527 0.037 2 0 no 0.356 0 0
1 20 TYR QB 51 no 62.5 84.0 0.240 0.285 0.046 2 0 no 0.446 0 0
1 21 ASP QB 50 no 87.5 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
1 23 VAL QG 49 no 0.0 0.0 0.000 0.060 0.060 2 0 no 0.405 0 0
1 25 LYS QB 7 no 100.0 66.6 0.456 0.684 0.228 5 0 no 0.590 0 3
1 25 LYS QG 48 no 37.5 76.5 0.003 0.004 0.001 2 0 no 0.078 0 0
1 26 ILE QG 21 no 87.5 94.5 0.643 0.681 0.037 3 0 no 0.401 0 0
1 27 LYS QB 20 no 87.5 100.0 0.298 0.298 0.000 3 0 no 0.010 0 0
1 28 GLU QB 19 no 100.0 100.0 1.027 1.027 0.000 3 0 no 0.000 0 0
1 28 GLU QG 47 no 100.0 99.6 0.080 0.080 0.000 2 0 no 0.049 0 0
1 29 HIS QB 6 no 100.0 98.2 0.718 0.731 0.013 5 0 no 0.200 0 0
1 30 VAL QG 5 no 100.0 80.0 0.923 1.154 0.231 5 0 no 0.519 0 3
1 32 SER QB 46 no 100.0 100.0 0.199 0.199 0.000 2 0 no 0.000 0 0
1 33 LYS QB 1 no 100.0 91.1 1.987 2.182 0.195 7 0 no 0.648 0 2
1 35 LYS QB 11 no 100.0 96.6 4.180 4.327 0.147 4 0 no 0.553 0 2
1 35 LYS QD 45 no 50.0 100.0 0.038 0.038 0.000 2 0 no 0.000 0 0
1 35 LYS QE 65 no 37.5 100.0 0.141 0.141 0.000 1 0 no 0.004 0 0
1 35 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 18 no 87.5 95.5 0.753 0.788 0.036 3 0 no 0.508 0 1
1 39 GLN QB 43 no 37.5 100.0 0.071 0.071 0.000 2 0 no 0.000 0 0
1 39 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 ASP QB 10 no 100.0 89.0 0.247 0.278 0.031 4 0 no 0.445 0 0
1 41 GLN QB 17 no 37.5 78.8 0.310 0.393 0.083 3 0 no 0.816 0 1
1 41 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 16 no 62.5 22.9 0.052 0.228 0.176 3 0 no 0.498 0 0
1 43 LEU QB 63 no 62.5 100.0 0.228 0.228 0.000 1 0 no 0.005 0 0
1 44 LEU QB 41 no 62.5 20.0 0.051 0.253 0.202 2 0 no 0.802 0 3
1 44 LEU QD 9 no 100.0 95.9 8.032 8.376 0.345 4 0 yes 0.863 0 5
1 45 LEU QB 62 no 25.0 99.5 0.024 0.025 0.000 1 0 no 0.032 0 0
1 45 LEU QD 40 no 87.5 98.4 1.527 1.551 0.025 2 0 no 0.324 0 0
1 48 LYS QB 4 no 100.0 94.0 1.677 1.784 0.107 5 0 no 0.497 0 0
1 48 LYS QD 39 no 62.5 99.8 0.273 0.274 0.001 2 0 no 0.050 0 0
1 48 LYS QG 15 no 87.5 88.1 0.555 0.630 0.075 3 0 no 0.635 0 1
1 50 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 LEU QD 38 no 87.5 97.7 0.433 0.443 0.010 2 0 no 0.268 0 0
1 51 LYS QB 37 no 75.0 97.8 0.039 0.040 0.001 2 0 no 0.085 0 0
1 51 LYS QG 36 no 100.0 97.1 0.957 0.986 0.029 2 0 no 0.459 0 0
1 56 LEU QB 35 no 100.0 95.7 1.115 1.166 0.051 2 0 no 0.484 0 0
1 59 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 61 ILE QG 33 no 100.0 0.0 0.000 0.112 0.112 2 0 no 0.439 0 0
1 64 GLU QB 32 no 100.0 99.5 0.598 0.601 0.003 2 0 no 0.125 0 0
1 64 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 HIS QB 29 no 87.5 90.2 0.090 0.099 0.010 2 0 no 0.174 0 0
1 69 LEU QB 14 no 100.0 60.4 0.122 0.201 0.080 3 0 no 0.428 0 0
1 71 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 26 no 25.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 72 LYS QD 25 no 100.0 98.1 1.197 1.221 0.023 2 0 no 0.362 0 0
1 73 VAL QG 3 no 100.0 91.6 7.232 7.899 0.667 5 0 yes 1.151 1 8
1 74 VAL QG 13 no 50.0 44.8 0.262 0.586 0.323 3 0 yes 0.702 0 6
1 75 LYS QB 8 no 100.0 94.5 3.133 3.316 0.184 4 0 no 0.659 0 2
1 75 LYS QG 60 no 87.5 90.6 0.820 0.905 0.085 1 0 no 0.790 0 1
stop_
save_
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