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 |
|
|
439380 |
2k6m   |
15873 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 0.346
_Stereo_assign_list.Total_e_high_states 56.525
_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 4 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 CYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 77 no 4.5 96.5 0.002 0.003 0.000 5 0 no 0.030 0 0
1 10 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 11 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 11 PRO QD 29 no 50.0 92.3 0.005 0.005 0.000 15 9 no 0.076 0 0
1 11 PRO QG 74 no 100.0 99.4 0.472 0.475 0.003 6 3 no 0.103 0 0
1 12 LEU QB 51 no 100.0 99.1 0.335 0.338 0.003 10 2 no 0.131 0 0
1 12 LEU QD 23 no 13.6 99.6 0.007 0.007 0.000 15 2 no 0.018 0 0
1 14 ASP QB 45 no 100.0 99.1 0.724 0.731 0.007 11 0 no 0.129 0 0
1 15 LEU QB 53 no 100.0 99.5 0.178 0.179 0.001 10 4 no 0.102 0 0
1 15 LEU QD 2 no 100.0 99.6 6.216 6.243 0.027 35 15 no 0.230 0 0
1 16 LEU QD 19 no 100.0 99.5 2.339 2.350 0.012 16 2 no 0.177 0 0
1 18 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 18 ARG QD 28 no 100.0 0.0 0.000 0.001 0.001 15 9 no 0.061 0 0
1 18 ARG QG 69 no 59.1 99.6 2.409 2.419 0.011 7 4 no 0.148 0 0
1 19 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 19 PRO QD 55 no 100.0 100.0 0.000 0.000 0.000 10 9 no 0.002 0 0
1 19 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 20 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 20 LEU QD 27 no 40.9 98.6 0.024 0.024 0.000 15 8 no 0.045 0 0
1 21 PRO QB 18 no 36.4 97.5 0.158 0.162 0.004 17 10 no 0.116 0 0
1 21 PRO QD 6 no 81.8 98.8 0.440 0.445 0.005 23 17 no 0.212 0 0
1 21 PRO QG 15 no 13.6 100.0 0.064 0.064 0.000 17 7 no 0.017 0 0
1 22 GLU QG 68 no 22.7 100.0 0.016 0.016 0.000 7 0 no 0.000 0 0
1 23 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 3 no 72.7 81.0 0.093 0.114 0.022 34 12 no 0.164 0 0
1 25 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.038 0 0
1 26 PRO QB 80 no 72.7 100.0 0.269 0.269 0.000 4 2 no 0.009 0 0
1 26 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 26 PRO QG 78 no 100.0 100.0 1.114 1.115 0.001 5 1 no 0.067 0 0
1 27 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 27 LEU QD 36 no 100.0 99.4 3.786 3.811 0.024 13 4 no 0.202 0 0
1 28 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 29 LEU QD 20 no 100.0 99.9 6.372 6.381 0.008 16 3 no 0.160 0 0
1 30 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 30 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.008 0 0
1 31 ILE QG 76 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.030 0 0
1 32 TYR QB 32 no 100.0 0.0 0.000 0.013 0.013 14 2 no 0.230 0 0
1 33 LEU QB 13 no 100.0 0.0 0.000 0.016 0.016 19 8 no 0.149 0 0
1 33 LEU QD 4 no 100.0 99.9 1.838 1.839 0.001 32 11 no 0.084 0 0
1 35 ASP QB 61 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 36 GLU QB 43 no 100.0 0.0 0.000 0.010 0.010 12 4 no 0.089 0 0
1 36 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 37 ASP QB 12 no 100.0 97.6 1.285 1.317 0.032 19 7 no 0.273 0 0
1 38 PHE QB 31 no 100.0 100.0 0.140 0.140 0.000 14 2 no 0.000 0 0
1 39 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.022 0 0
1 40 PHE QB 49 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 42 LEU QD 1 no 90.9 97.2 0.476 0.489 0.014 36 7 no 0.175 0 0
1 43 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 MET QB 41 no 36.4 92.9 0.001 0.001 0.000 12 2 no 0.034 0 0
1 44 MET QG 40 no 100.0 100.0 0.294 0.294 0.000 12 2 no 0.028 0 0
1 46 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 46 ARG QG 30 no 22.7 99.8 0.077 0.077 0.000 14 2 no 0.037 0 0
1 47 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 GLU QB 22 no 100.0 99.7 1.352 1.356 0.004 15 0 no 0.090 0 0
1 49 TYR QB 14 no 100.0 0.0 0.000 0.055 0.055 17 2 no 0.289 0 0
1 50 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 52 LEU QB 17 no 100.0 99.7 0.149 0.150 0.000 17 9 no 0.019 0 0
1 52 LEU QD 7 no 100.0 100.0 2.555 2.555 0.000 21 7 no 0.000 0 0
1 53 PRO QB 8 no 100.0 0.0 0.000 0.000 0.000 20 7 no 0.000 0 0
1 53 PRO QD 10 no 100.0 1.0 0.000 0.002 0.002 20 14 no 0.097 0 0
1 53 PRO QG 33 no 100.0 99.7 0.058 0.059 0.000 14 7 no 0.033 0 0
1 55 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 56 LYS QB 21 no 27.3 99.6 0.002 0.002 0.000 16 7 no 0.010 0 0
1 56 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.015 0 0
1 56 LYS QG 16 no 100.0 99.9 2.731 2.732 0.001 17 8 no 0.060 0 0
1 57 GLN QB 46 no 86.4 78.5 0.000 0.000 0.000 11 2 no 0.047 0 0
1 57 GLN QE 9 no 100.0 99.6 0.444 0.446 0.002 20 10 no 0.067 0 0
1 57 GLN QG 38 no 77.3 100.0 0.032 0.032 0.000 13 6 no 0.000 0 0
1 58 VAL QG 11 no 90.9 99.1 0.198 0.200 0.002 19 1 no 0.136 0 0
1 59 ASN QD 66 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.118 0 0
1 60 LEU QB 26 no 100.0 100.0 1.004 1.004 0.000 15 5 no 0.019 0 0
1 60 LEU QD 25 no 100.0 100.0 1.590 1.590 0.000 15 5 no 0.012 0 0
1 61 LYS QB 34 no 100.0 98.9 2.509 2.536 0.027 13 0 no 0.267 0 0
1 62 LYS QE 73 no 59.1 100.0 0.204 0.204 0.000 6 3 no 0.028 0 0
1 62 LYS QG 50 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.049 0 0
1 64 LYS QB 57 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.004 0 0
1 65 GLY QA 62 no 100.0 99.1 0.586 0.592 0.006 8 2 no 0.144 0 0
1 66 LEU QB 24 no 100.0 99.1 3.003 3.030 0.027 15 4 no 0.291 0 0
1 66 LEU QD 5 no 100.0 100.0 10.630 10.632 0.002 28 7 no 0.068 0 0
stop_
save_
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