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 |
|
|
373209 |
1do9   |
4602 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1do9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 14.1
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 16.465
_Stereo_assign_list.Total_e_high_states 67.772
_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 VAL QG 18 no 100.0 100.0 0.327 0.327 0.000 16 1 no 0.000 0 0
1 5 LYS QE 82 no 67.5 25.8 0.016 0.061 0.045 4 1 no 0.657 0 5
1 5 LYS QG 63 no 100.0 100.0 0.003 0.003 0.000 7 1 no 0.246 0 0
1 6 TYR QB 24 no 62.5 59.3 0.381 0.642 0.261 14 0 no 0.671 0 16
1 7 TYR QB 8 no 100.0 95.1 0.941 0.989 0.049 27 8 no 0.260 0 0
1 9 LEU QB 81 no 100.0 100.0 0.102 0.102 0.000 4 1 no 0.000 0 0
1 9 LEU QD 30 no 100.0 100.0 0.052 0.052 0.000 12 2 no 0.000 0 0
1 10 GLU QB 80 no 47.5 11.6 0.004 0.031 0.028 4 1 no 0.245 0 0
1 10 GLU QG 74 no 12.5 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 11 GLU QB 12 no 70.0 31.2 0.271 0.870 0.598 17 2 yes 1.662 5 27
1 12 ILE QG 6 no 100.0 99.3 2.471 2.488 0.017 30 10 no 0.165 0 0
1 15 HIS QB 42 no 97.5 99.4 0.426 0.428 0.003 10 0 no 0.092 0 0
1 16 ASN QB 52 yes 82.5 71.2 0.284 0.399 0.115 9 2 no 0.950 0 7
1 16 ASN QD 83 no 92.5 99.9 0.341 0.342 0.000 4 2 no 0.072 0 0
1 17 HIS QB 70 no 87.5 81.9 0.000 0.001 0.000 6 0 no 0.037 0 0
1 19 LYS QB 73 no 35.0 95.2 0.038 0.040 0.002 5 0 no 0.134 0 0
1 20 SER QB 49 no 12.5 30.1 0.002 0.006 0.004 9 0 no 0.126 0 0
1 22 TRP QB 25 no 100.0 100.0 0.074 0.074 0.000 14 2 no 0.000 0 0
1 23 LEU QD 3 no 100.0 97.4 2.711 2.783 0.071 42 15 no 0.885 0 5
1 24 ILE QG 36 no 87.5 57.4 0.732 1.274 0.542 11 0 yes 1.279 3 31
1 25 LEU QB 9 yes 100.0 73.6 1.052 1.429 0.377 23 5 no 0.800 0 9
1 25 LEU QD 2 no 100.0 100.0 2.658 2.658 0.000 42 12 no 0.000 0 0
1 27 HIS QB 58 no 37.5 42.0 0.385 0.915 0.531 8 1 yes 1.117 8 28
1 29 VAL QG 1 no 87.5 100.0 0.250 0.250 0.000 43 9 no 0.000 0 0
1 30 TYR QB 14 no 62.5 83.4 0.108 0.129 0.021 17 6 no 0.196 0 0
1 31 ASP QB 17 no 62.5 97.6 0.005 0.005 0.000 16 1 no 0.044 0 0
1 32 LEU QB 16 no 100.0 100.0 0.066 0.066 0.000 17 9 no 0.000 0 0
1 32 LEU QD 4 no 100.0 100.0 4.826 4.826 0.000 38 15 no 0.000 0 0
1 34 LYS QB 56 no 97.5 100.0 1.429 1.429 0.001 8 0 no 0.090 0 0
1 35 PHE QB 11 no 100.0 89.4 0.129 0.144 0.015 19 4 no 0.197 0 0
1 36 LEU QB 19 no 100.0 99.6 2.254 2.263 0.010 16 5 no 0.148 0 0
1 36 LEU QD 5 no 87.5 90.4 0.136 0.150 0.014 30 8 no 0.578 0 1
1 37 GLU QB 69 no 92.5 98.7 0.032 0.032 0.000 6 0 no 0.075 0 0
1 38 GLU QB 45 no 97.5 96.3 0.017 0.018 0.001 10 2 no 0.398 0 0
1 38 GLU QG 59 no 72.5 40.7 0.182 0.447 0.265 8 2 yes 0.994 0 28
1 39 HIS QB 48 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.046 0 0
1 40 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 40 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 41 GLY QA 85 no 97.5 99.8 0.001 0.001 0.000 1 0 no 0.116 0 0
1 42 GLY QA 27 yes 92.5 42.6 0.523 1.226 0.704 13 3 yes 1.368 1 10
1 43 GLU QB 20 no 92.5 54.9 1.796 3.274 1.478 16 6 yes 1.641 6 39
1 44 GLU QB 55 no 100.0 98.1 0.209 0.214 0.004 8 0 no 0.120 0 0
1 45 VAL QG 47 no 97.5 92.6 0.031 0.034 0.002 9 0 yes 1.160 1 1
1 46 LEU QD 37 no 97.5 100.0 0.042 0.042 0.000 11 2 no 0.000 0 0
1 47 ARG QB 41 yes 75.0 91.5 0.870 0.950 0.081 10 0 no 0.798 0 5
1 48 GLU QB 32 no 100.0 99.9 1.214 1.215 0.001 12 4 no 0.086 0 0
1 48 GLU QG 51 yes 82.5 88.3 0.698 0.790 0.093 9 2 yes 1.096 1 4
1 49 GLN QB 15 no 100.0 98.4 3.164 3.216 0.052 17 8 no 0.641 0 5
1 49 GLN QE 33 no 35.0 36.4 0.107 0.294 0.187 12 9 no 0.657 0 6
1 49 GLN QG 21 no 65.0 3.0 0.004 0.139 0.134 16 8 no 0.885 0 5
1 51 GLY QA 43 no 100.0 99.5 2.169 2.180 0.011 10 1 no 0.165 0 0
1 52 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASP QB 78 no 60.0 26.1 0.050 0.191 0.141 4 0 no 0.748 0 13
1 56 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 GLU QG 71 no 37.5 64.9 0.249 0.383 0.134 5 0 yes 1.074 1 5
1 57 ASN QB 29 yes 85.0 56.5 0.395 0.700 0.305 13 5 yes 1.319 3 22
1 57 ASN QD 61 no 55.0 90.5 0.273 0.302 0.029 8 6 no 0.657 0 1
1 58 PHE QB 60 no 92.5 91.6 0.004 0.004 0.000 8 3 no 0.309 0 0
1 59 GLU QB 28 yes 87.5 66.4 0.231 0.348 0.117 13 4 no 0.842 0 1
1 59 GLU QG 39 no 85.0 99.9 0.072 0.072 0.000 11 4 no 0.058 0 0
1 60 ASP QB 54 no 77.5 100.0 0.385 0.385 0.000 8 0 no 0.042 0 0
1 61 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 GLY QA 68 no 15.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
1 63 HIS QB 35 no 100.0 0.0 0.000 0.006 0.006 11 0 no 0.171 0 0
1 64 SER QB 46 yes 95.0 62.9 0.108 0.172 0.064 9 0 no 0.483 0 0
1 66 ASP QB 67 no 67.5 84.5 0.051 0.061 0.009 6 0 no 0.379 0 0
1 68 ARG QB 34 no 100.0 100.0 0.512 0.512 0.000 11 0 no 0.053 0 0
1 69 GLU QB 31 no 92.5 82.4 0.082 0.100 0.018 12 4 no 0.247 0 0
1 69 GLU QG 38 no 92.5 99.8 0.765 0.766 0.002 11 4 no 0.100 0 0
1 70 LEU QB 26 yes 90.0 71.6 1.167 1.630 0.462 13 3 yes 1.960 4 9
1 70 LEU QD 10 no 67.5 100.0 0.181 0.181 0.000 19 3 no 0.000 0 0
1 72 LYS QB 40 no 100.0 99.7 0.975 0.978 0.003 10 0 no 0.109 0 0
1 74 PHE QB 50 no 65.0 2.0 0.002 0.108 0.106 9 1 no 0.362 0 0
1 75 ILE QG 13 yes 97.5 51.5 3.545 6.889 3.343 17 3 yes 1.670 14 75
1 76 ILE QG 7 no 97.5 97.1 2.041 2.103 0.062 28 3 no 0.892 0 2
1 77 GLY QA 23 yes 87.5 42.2 1.813 4.293 2.480 15 3 yes 1.655 14 80
1 79 LEU QD 44 no 95.0 100.0 0.836 0.836 0.000 10 2 no 0.000 0 0
1 80 HIS QB 22 yes 100.0 63.9 2.491 3.898 1.407 15 0 yes 1.527 18 71
1 81 PRO QB 64 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.062 0 0
1 81 PRO QG 75 no 65.0 21.7 0.020 0.092 0.072 5 3 no 0.346 0 0
1 82 ASP QB 66 no 37.5 81.7 0.044 0.054 0.010 6 0 no 0.337 0 0
1 83 ASP QB 57 no 55.0 98.9 0.116 0.117 0.001 8 1 no 0.096 0 0
1 84 ARG QB 53 no 85.0 49.9 0.878 1.761 0.883 8 0 yes 1.884 6 42
1 86 LYS QB 62 no 62.5 30.6 0.482 1.575 1.092 7 0 yes 1.660 28 51
1 88 SER QB 77 no 7.5 21.8 0.000 0.001 0.001 4 0 no 0.093 0 0
stop_
save_
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