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 |
|
|
636463 |
5zgg   |
36172 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zgg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 11.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 9.128
_Stereo_assign_list.Total_e_high_states 106.562
_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 2 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 ARG QG 67 no 60.0 21.3 0.002 0.009 0.007 4 0 no 0.167 0 0
1 3 GLY QA 54 yes 100.0 100.0 0.191 0.191 0.000 5 0 no 0.000 0 0
1 6 ASP QB 46 no 100.0 98.1 3.102 3.162 0.060 7 1 no 0.319 0 0
1 7 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 ASN QD 60 no 60.0 35.2 0.234 0.664 0.430 5 3 yes 1.056 4 4
1 8 LEU QB 73 no 10.0 19.9 0.000 0.002 0.001 3 0 no 0.080 0 0
1 8 LEU QD 52 no 50.0 100.0 0.013 0.013 0.000 6 0 no 0.000 0 0
1 9 ILE QG 59 no 100.0 86.3 0.052 0.060 0.008 5 3 no 0.319 0 0
1 10 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 PRO QG 78 no 40.0 62.3 0.711 1.141 0.430 2 1 no 0.000 0 0
1 11 VAL QG 2 no 100.0 96.2 4.563 4.743 0.180 26 5 no 0.598 0 2
1 12 TYR QB 26 no 100.0 98.5 1.176 1.194 0.018 10 4 no 0.251 0 0
1 13 CYS QB 44 no 100.0 98.8 0.657 0.665 0.008 8 1 no 0.130 0 0
1 14 SER QB 36 no 100.0 76.3 0.697 0.913 0.216 9 2 no 0.434 0 0
1 15 ILE QG 24 no 100.0 64.4 0.605 0.939 0.334 10 1 no 0.518 0 4
1 16 LEU QB 18 yes 100.0 86.7 0.349 0.403 0.054 12 2 no 0.181 0 0
1 16 LEU QD 6 no 100.0 95.2 5.162 5.421 0.259 18 5 no 0.450 0 0
1 19 VAL QG 20 no 100.0 98.6 2.222 2.253 0.031 11 3 no 0.200 0 0
1 20 VAL QG 28 no 100.0 100.0 1.666 1.666 0.000 10 5 no 0.000 0 0
1 21 VAL QG 58 no 60.0 100.0 0.061 0.061 0.000 5 3 no 0.000 0 0
1 22 GLY QA 12 no 100.0 100.0 1.145 1.145 0.000 13 1 no 0.000 0 0
1 23 LEU QB 4 no 100.0 87.6 2.322 2.649 0.328 20 5 no 0.372 0 0
1 23 LEU QD 48 no 100.0 100.0 1.042 1.042 0.000 7 3 no 0.000 0 0
1 24 VAL QG 14 no 100.0 96.3 1.141 1.186 0.044 13 5 no 0.224 0 0
1 26 TYR QB 8 no 80.0 0.0 0.000 0.409 0.409 16 4 no 0.442 0 0
1 27 ILE QG 76 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 29 PHE QB 42 yes 100.0 49.5 0.226 0.457 0.231 8 0 yes 0.540 0 5
1 30 LYS QB 41 no 80.0 0.0 0.000 0.035 0.035 8 0 no 0.183 0 0
1 30 LYS QD 17 no 100.0 92.3 4.438 4.807 0.369 12 2 no 0.463 0 0
1 30 LYS QE 66 no 100.0 93.9 5.223 5.562 0.339 4 0 yes 0.644 0 10
1 30 LYS QG 22 no 100.0 50.0 0.042 0.083 0.042 10 0 no 0.230 0 0
1 31 ARG QB 34 no 100.0 88.4 0.051 0.057 0.007 9 0 no 0.284 0 0
1 31 ARG QD 33 no 100.0 97.5 0.088 0.090 0.002 9 0 no 0.360 0 0
1 31 ARG QG 32 no 100.0 93.5 2.327 2.490 0.163 9 0 no 0.356 0 0
1 32 TRP QB 10 no 100.0 69.0 0.686 0.993 0.307 13 0 yes 0.587 0 10
1 33 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ASN QD 72 no 20.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 34 SER QB 65 no 50.0 100.0 0.140 0.140 0.000 4 0 no 0.000 0 0
2 2 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 2 ARG QG 63 no 50.0 92.9 0.387 0.417 0.030 4 0 no 0.305 0 0
2 3 GLY QA 53 no 20.0 52.8 0.062 0.118 0.055 5 0 no 0.478 0 0
2 6 ASP QB 45 no 100.0 95.4 3.445 3.609 0.165 7 1 no 0.293 0 0
2 7 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 7 ASN QD 57 no 50.0 24.1 0.168 0.697 0.529 5 3 yes 1.027 1 6
2 8 LEU QB 70 no 10.0 87.5 0.041 0.047 0.006 3 0 no 0.149 0 0
2 8 LEU QD 50 no 70.0 98.2 0.017 0.018 0.000 6 0 no 0.056 0 0
2 9 ILE QG 56 yes 100.0 80.1 0.127 0.159 0.032 5 3 no 0.293 0 0
2 10 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 10 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 10 PRO QG 77 no 60.0 65.1 0.989 1.518 0.529 2 1 no 0.000 0 0
2 11 VAL QG 1 no 100.0 94.4 5.347 5.667 0.320 26 5 yes 0.693 0 6
2 12 TYR QB 25 no 100.0 99.1 0.530 0.535 0.005 10 4 no 0.133 0 0
2 13 CYS QB 43 no 100.0 98.6 0.369 0.374 0.005 8 1 no 0.206 0 0
2 14 SER QB 35 no 100.0 67.3 0.433 0.644 0.211 9 2 no 0.469 0 0
2 15 ILE QG 23 no 100.0 64.0 0.733 1.145 0.412 10 1 yes 0.618 0 7
2 16 LEU QB 16 yes 100.0 81.6 0.266 0.326 0.060 12 2 no 0.207 0 0
2 16 LEU QD 5 no 100.0 95.1 3.971 4.175 0.204 18 5 no 0.462 0 0
2 19 VAL QG 19 no 100.0 99.1 2.599 2.624 0.024 11 3 no 0.161 0 0
2 20 VAL QG 27 no 100.0 100.0 1.116 1.116 0.000 10 5 no 0.000 0 0
2 21 VAL QG 55 no 100.0 100.0 1.402 1.402 0.000 5 3 no 0.000 0 0
2 22 GLY QA 11 no 100.0 100.0 1.284 1.284 0.000 13 1 no 0.026 0 0
2 23 LEU QB 3 no 100.0 89.5 1.899 2.123 0.223 20 5 no 0.317 0 0
2 23 LEU QD 47 no 100.0 100.0 0.430 0.430 0.000 7 3 no 0.000 0 0
2 24 VAL QG 13 no 100.0 99.7 17.594 17.649 0.056 13 5 no 0.223 0 0
2 26 TYR QB 7 no 100.0 0.0 0.000 0.380 0.380 16 4 no 0.514 0 3
2 27 ILE QG 75 no 100.0 100.0 0.127 0.127 0.000 2 0 no 0.000 0 0
2 29 PHE QB 39 yes 100.0 55.1 0.262 0.476 0.214 8 0 no 0.481 0 0
2 30 LYS QB 38 no 100.0 0.0 0.000 0.095 0.095 8 0 no 0.295 0 0
2 30 LYS QD 15 no 100.0 91.0 4.460 4.899 0.439 12 2 yes 0.543 0 10
2 30 LYS QE 62 no 100.0 95.1 4.800 5.046 0.246 4 0 yes 0.518 0 5
2 30 LYS QG 21 no 100.0 50.0 0.031 0.063 0.031 10 0 no 0.189 0 0
2 31 ARG QB 31 yes 100.0 79.9 0.107 0.134 0.027 9 0 no 0.209 0 0
2 31 ARG QD 30 no 0.0 0.0 0.000 0.232 0.232 9 0 no 0.557 0 2
2 31 ARG QG 29 no 100.0 92.7 1.961 2.115 0.155 9 0 no 0.388 0 0
2 32 TRP QB 9 no 100.0 92.5 1.582 1.711 0.128 13 0 no 0.393 0 0
2 33 ASN QB 37 no 100.0 100.0 0.162 0.162 0.000 8 0 no 0.000 0 0
2 33 ASN QD 69 yes 100.0 100.0 0.378 0.378 0.000 3 0 no 0.000 0 0
2 34 SER QB 61 no 30.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
stop_
save_
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