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 |
|
|
487397 |
2kol   |
16519 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kol
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 20
_Stereo_assign_list.Total_e_low_states 0.486
_Stereo_assign_list.Total_e_high_states 56.217
_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 LYS QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 7 TYR QB 73 no 100.0 99.1 0.120 0.121 0.001 4 0 no 0.080 0 0
1 8 ARG QB 81 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.128 0 0
1 9 CYS QB 32 no 100.0 99.1 0.349 0.352 0.003 11 0 no 0.141 0 0
1 10 PRO QB 72 no 100.0 20.3 0.000 0.001 0.001 4 0 no 0.067 0 0
1 11 CYS QB 41 no 100.0 99.8 0.229 0.229 0.001 9 1 no 0.058 0 0
1 12 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 12 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PHE QB 78 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.048 0 0
1 14 PHE QB 50 no 100.0 100.0 0.053 0.053 0.000 7 2 no 0.000 0 0
1 15 GLU QB 17 no 100.0 97.3 0.176 0.181 0.005 16 1 no 0.090 0 0
1 15 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 SER QB 19 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.067 0 0
1 17 HIS QB 69 no 65.0 35.1 0.001 0.003 0.002 4 0 no 0.086 0 0
1 20 ARG QB 18 no 100.0 99.2 0.394 0.397 0.003 16 3 no 0.092 0 0
1 20 ARG QG 24 no 100.0 99.7 1.194 1.197 0.004 13 0 no 0.092 0 0
1 22 ASN QB 22 no 85.0 99.6 0.529 0.531 0.002 15 3 no 0.157 0 0
1 22 ASN QD 34 no 100.0 100.0 0.905 0.905 0.000 11 10 no 0.033 0 0
1 24 LYS QB 5 no 100.0 86.5 0.451 0.521 0.070 23 6 no 0.255 0 0
1 24 LYS QD 58 no 100.0 0.0 0.000 0.011 0.011 6 2 no 0.192 0 0
1 24 LYS QE 48 no 100.0 0.0 0.000 0.046 0.046 8 4 no 0.255 0 0
1 25 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 26 LEU QB 28 no 100.0 99.5 0.334 0.336 0.002 12 1 no 0.064 0 0
1 26 LEU QD 2 no 100.0 99.0 3.225 3.258 0.032 27 3 no 0.166 0 0
1 27 LYS QB 40 no 100.0 98.0 0.543 0.554 0.011 9 0 no 0.160 0 0
1 27 LYS QG 63 no 80.0 36.2 0.002 0.007 0.004 5 0 no 0.158 0 0
1 28 ILE QG 44 no 15.0 100.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 30 ASN QB 55 no 45.0 74.9 0.005 0.007 0.002 6 0 no 0.104 0 0
1 30 ASN QD 42 no 95.0 99.8 2.097 2.100 0.004 9 4 no 0.157 0 0
1 32 PRO QB 83 no 55.0 99.7 0.003 0.003 0.000 1 0 no 0.011 0 0
1 32 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 32 PRO QG 62 no 90.0 99.0 0.076 0.077 0.001 5 0 no 0.072 0 0
1 33 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASN QD 57 no 30.0 11.5 0.002 0.018 0.016 6 2 no 0.238 0 0
1 34 CYS QB 9 no 95.0 94.7 0.256 0.270 0.014 21 6 no 0.174 0 0
1 36 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 LEU QD 30 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.157 0 0
1 37 GLN QB 38 no 10.0 96.3 0.008 0.008 0.000 10 4 no 0.076 0 0
1 37 GLN QE 14 no 100.0 0.0 0.000 0.006 0.006 18 8 no 0.135 0 0
1 38 ILE QG 27 no 95.0 100.0 0.050 0.050 0.000 12 1 no 0.000 0 0
1 41 ARG QB 13 no 100.0 90.0 0.074 0.082 0.008 18 3 no 0.113 0 0
1 41 ARG QG 21 no 100.0 99.8 4.859 4.869 0.010 15 3 no 0.100 0 0
1 42 LEU QB 8 no 55.0 33.3 0.006 0.019 0.013 22 10 no 0.164 0 0
1 42 LEU QD 4 no 100.0 99.9 4.656 4.659 0.002 25 11 no 0.157 0 0
1 43 LYS QB 37 no 100.0 93.8 0.489 0.521 0.032 10 4 no 0.189 0 0
1 43 LYS QE 16 no 100.0 96.7 0.939 0.971 0.032 17 8 no 0.189 0 0
1 43 LYS QG 15 no 100.0 100.0 0.000 0.000 0.000 17 4 no 0.000 0 0
1 44 ASN QB 46 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.067 0 0
1 44 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 45 ASN QD 49 no 30.0 96.7 0.009 0.009 0.000 8 5 no 0.047 0 0
1 46 ASN QB 77 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.072 0 0
1 46 ASN QD 79 no 25.0 99.0 0.002 0.002 0.000 2 0 no 0.019 0 0
1 47 ARG QB 47 no 90.0 99.0 0.316 0.319 0.003 8 4 no 0.122 0 0
1 47 ARG QD 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0
1 48 GLN QB 31 no 15.0 29.3 0.003 0.009 0.007 11 0 no 0.145 0 0
1 48 GLN QG 20 no 15.0 58.3 0.041 0.071 0.030 15 0 no 0.169 0 0
1 49 VAL QG 25 no 100.0 100.0 2.601 2.601 0.000 13 3 no 0.002 0 0
1 50 CYS QB 10 no 100.0 98.8 0.927 0.938 0.011 20 1 no 0.118 0 0
1 51 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 19 0 no 0.011 0 0
1 52 ASP QB 7 no 100.0 99.9 2.490 2.492 0.001 23 8 no 0.074 0 0
1 53 PRO QB 64 no 100.0 99.9 2.479 2.482 0.002 5 2 no 0.077 0 0
1 53 PRO QD 36 no 100.0 99.9 0.206 0.206 0.000 10 1 no 0.034 0 0
1 53 PRO QG 76 no 100.0 99.9 2.391 2.393 0.001 3 0 no 0.118 0 0
1 55 LEU QB 6 no 100.0 99.4 0.250 0.251 0.002 23 7 no 0.055 0 0
1 55 LEU QD 1 no 100.0 100.0 7.039 7.040 0.001 32 8 no 0.044 0 0
1 56 LYS QG 66 no 95.0 99.9 0.940 0.940 0.001 4 0 no 0.093 0 0
1 57 TRP QB 33 no 100.0 100.0 0.347 0.347 0.000 11 4 no 0.000 0 0
1 58 ILE QG 3 no 100.0 99.6 3.371 3.384 0.013 26 4 no 0.138 0 0
1 59 GLN QE 45 no 100.0 94.3 0.196 0.208 0.012 8 2 no 0.123 0 0
1 59 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 60 GLU QB 43 no 100.0 100.0 0.574 0.574 0.000 8 1 no 0.000 0 0
1 60 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 61 TYR QB 23 no 95.0 100.0 0.452 0.452 0.000 14 1 no 0.013 0 0
1 62 LEU QB 12 no 100.0 98.4 0.695 0.706 0.011 19 7 no 0.142 0 0
1 62 LEU QD 26 no 100.0 99.4 1.262 1.270 0.007 13 4 no 0.154 0 0
1 63 GLU QB 56 no 100.0 99.9 1.918 1.919 0.001 6 2 no 0.138 0 0
1 63 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.056 0 0
1 64 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LEU QB 29 no 100.0 98.3 0.667 0.678 0.012 12 2 no 0.184 0 0
1 67 ASN QB 53 no 100.0 6.5 0.000 0.005 0.005 6 0 no 0.164 0 0
1 67 ASN QD 60 no 90.0 99.7 4.527 4.539 0.012 6 4 no 0.184 0 0
1 68 LYS QB 52 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.141 0 0
stop_
save_
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