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 |
|
|
609931 |
2nbs   |
25994 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.849
_Stereo_assign_list.Total_e_high_states 125.029
_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 16 SER QB 10 no 100.0 99.8 2.997 3.002 0.005 11 0 no 0.090 0 0
1 17 LEU QB 39 no 90.0 87.6 0.000 0.000 0.000 4 0 no 0.039 0 0
1 18 GLU QB 63 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 LEU QB 32 no 70.0 35.3 0.013 0.036 0.023 6 2 no 0.160 0 0
1 20 LEU QD 2 no 100.0 99.7 10.024 10.055 0.032 20 6 no 0.128 0 0
1 27 ASN QB 34 no 100.0 98.4 0.434 0.441 0.007 5 0 no 0.131 0 0
1 31 VAL QG 22 no 55.0 86.6 0.293 0.339 0.046 7 0 yes 1.540 3 4
1 32 ILE QG 20 no 100.0 100.0 5.669 5.671 0.001 8 3 no 0.077 0 0
1 33 VAL QG 5 no 100.0 99.9 16.022 16.031 0.009 15 0 no 0.259 0 0
1 34 PHE QB 26 no 80.0 96.8 1.096 1.133 0.036 7 2 no 0.297 0 0
1 37 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 PRO QD 62 no 40.0 86.7 0.014 0.016 0.002 1 0 no 0.072 0 0
1 38 ASP QB 46 no 100.0 96.8 0.340 0.351 0.011 3 0 no 0.210 0 0
1 44 GLU QG 61 no 80.0 100.0 0.255 0.255 0.000 1 0 no 0.006 0 0
1 45 ILE QG 24 no 100.0 99.8 2.378 2.382 0.004 7 1 no 0.138 0 0
1 46 LYS QB 48 no 10.0 69.4 0.078 0.112 0.034 3 1 no 0.195 0 0
1 46 LYS QE 49 no 100.0 100.0 2.610 2.611 0.001 3 2 no 0.049 0 0
1 46 LYS QG 23 no 100.0 99.9 0.783 0.783 0.000 7 1 no 0.045 0 0
1 49 LEU QB 15 no 100.0 93.4 0.113 0.121 0.008 9 2 no 0.107 0 0
1 49 LEU QD 55 yes 95.0 74.7 1.275 1.708 0.433 2 1 no 0.840 0 3
1 52 LEU QB 6 no 100.0 96.7 0.658 0.681 0.022 15 3 no 0.160 0 0
1 52 LEU QD 4 no 100.0 97.4 1.083 1.112 0.029 18 7 no 0.160 0 0
1 54 GLU QB 45 no 95.0 99.8 0.270 0.271 0.001 3 0 no 0.086 0 0
1 55 GLU QB 25 no 100.0 99.1 1.655 1.671 0.015 7 2 no 0.194 0 0
1 56 PHE QB 40 no 100.0 97.1 0.221 0.227 0.007 4 1 no 0.183 0 0
1 57 PRO QB 44 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.003 0 0
1 58 ASP QB 31 no 100.0 98.9 1.278 1.292 0.014 6 1 no 0.150 0 0
1 59 VAL QG 38 no 85.0 98.6 0.033 0.034 0.000 4 0 no 0.598 0 1
1 60 ASP QB 43 no 65.0 99.6 0.431 0.433 0.002 3 0 no 0.075 0 0
1 62 TYR QB 53 no 100.0 98.7 0.491 0.497 0.006 2 0 no 0.164 0 0
1 64 VAL QG 3 no 100.0 99.9 9.971 9.983 0.011 18 5 no 0.096 0 0
1 65 ASP QB 18 no 100.0 99.9 4.811 4.817 0.005 8 0 no 0.103 0 0
1 67 SER QB 37 no 100.0 100.0 0.065 0.065 0.000 4 0 no 0.014 0 0
1 69 ASN QB 19 no 100.0 99.9 1.851 1.853 0.002 8 2 no 0.089 0 0
1 70 PRO QB 33 no 100.0 99.8 0.773 0.775 0.001 5 0 no 0.060 0 0
1 73 ARG QD 60 no 100.0 99.7 0.383 0.384 0.001 1 0 no 0.049 0 0
1 73 ARG QG 56 no 100.0 99.0 0.377 0.381 0.004 2 2 no 0.247 0 0
1 75 TRP QB 21 no 100.0 100.0 0.525 0.525 0.000 7 0 no 0.022 0 0
1 76 TYR QB 42 no 100.0 95.9 0.119 0.124 0.005 3 0 no 0.092 0 0
1 77 ASN QB 30 no 40.0 4.3 0.000 0.006 0.006 6 0 no 0.127 0 0
1 81 VAL QG 14 no 100.0 95.4 2.988 3.132 0.144 9 2 no 0.862 0 3
1 82 PRO QB 67 no 20.0 97.2 0.053 0.054 0.002 1 1 no 0.138 0 0
1 84 PHE QB 12 no 100.0 100.0 0.003 0.003 0.000 9 0 no 0.078 0 0
1 85 VAL QG 8 no 100.0 79.7 2.530 3.173 0.643 12 0 yes 1.351 3 20
1 87 GLU QB 52 no 100.0 100.0 3.516 3.516 0.000 2 0 no 0.043 0 0
1 89 GLY QA 41 no 60.0 56.6 0.005 0.009 0.004 3 0 no 0.155 0 0
1 90 GLY QA 51 no 60.0 83.3 0.008 0.010 0.002 2 0 no 0.144 0 0
1 92 PRO QB 9 no 100.0 99.7 1.031 1.034 0.003 11 0 no 0.106 0 0
1 93 LEU QB 11 no 100.0 99.1 0.449 0.453 0.004 10 1 no 0.105 0 0
1 93 LEU QD 59 no 100.0 100.0 2.077 2.077 0.000 1 0 no 0.011 0 0
1 96 VAL QG 1 no 100.0 99.9 6.912 6.917 0.004 20 5 no 0.081 0 0
1 99 PRO QB 36 no 10.0 88.2 0.052 0.059 0.007 4 0 no 0.155 0 0
1 99 PRO QD 50 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.114 0 0
1 100 ASP QB 16 no 95.0 99.2 2.170 2.187 0.016 9 4 no 0.185 0 0
1 101 ILE QG 66 yes 100.0 75.9 0.328 0.433 0.104 1 1 no 0.840 0 3
1 103 LYS QB 58 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 104 LEU QD 7 no 100.0 99.6 12.535 12.586 0.051 15 4 no 0.279 0 0
1 105 ARG QD 54 no 100.0 100.0 1.132 1.132 0.000 2 1 no 0.024 0 0
1 106 GLU QB 65 no 45.0 99.9 0.467 0.468 0.000 1 1 no 0.048 0 0
1 108 LEU QB 13 no 100.0 99.9 2.407 2.410 0.003 9 2 no 0.078 0 0
1 109 ASP QB 27 no 100.0 99.7 5.558 5.576 0.018 7 3 no 0.124 0 0
1 110 GLU QG 29 no 100.0 100.0 4.678 4.680 0.001 7 4 no 0.048 0 0
1 111 LEU QB 17 no 100.0 99.6 1.284 1.289 0.006 8 0 no 0.140 0 0
1 111 LEU QD 64 no 10.0 99.6 0.013 0.013 0.000 1 1 no 0.032 0 0
1 112 LEU QB 35 no 25.0 99.8 0.118 0.118 0.000 5 2 no 0.038 0 0
1 112 LEU QD 28 no 100.0 99.9 3.127 3.128 0.002 7 4 no 0.094 0 0
1 115 LEU QB 57 no 85.0 87.5 0.342 0.391 0.049 1 0 no 0.882 0 1
stop_
save_
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