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 |
|
|
434483 |
2jx2   |
15543 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jx2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 22.2
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 15.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.891
_Stereo_assign_list.Total_e_high_states 210.861
_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 36 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 36 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 38 LYS QB 72 no 100.0 99.1 0.001 0.001 0.000 7 0 no 0.009 0 0
1 38 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 38 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 40 ASN QB 8 no 55.0 87.8 0.117 0.134 0.016 26 6 no 0.611 0 2
1 40 ASN QD 34 no 100.0 99.9 2.044 2.046 0.002 14 7 no 0.000 0 0
1 42 LEU QB 25 yes 100.0 100.0 2.488 2.488 0.000 16 4 no 0.031 0 0
1 42 LEU QD 4 no 50.0 28.7 2.261 7.877 5.616 34 8 yes 1.839 42 59
1 43 TYR QB 23 yes 100.0 100.0 0.172 0.172 0.000 16 0 no 0.003 0 0
1 44 VAL QG 3 no 100.0 98.7 36.360 36.852 0.492 41 10 yes 1.220 1 12
1 47 GLU QB 74 no 100.0 100.0 0.857 0.857 0.000 7 1 no 0.000 0 0
1 47 GLU QG 65 no 100.0 100.0 0.617 0.617 0.000 8 3 no 0.000 0 0
1 48 ASP QB 54 no 70.0 90.5 1.233 1.363 0.130 10 3 no 0.884 0 3
1 49 MET QB 27 no 70.0 85.4 0.057 0.067 0.010 16 6 no 0.415 0 0
1 49 MET QG 26 yes 100.0 94.8 2.831 2.985 0.154 16 5 yes 1.101 2 3
1 51 PRO QB 38 no 60.0 0.9 0.007 0.818 0.811 13 5 no 0.208 0 0
1 51 PRO QD 21 yes 100.0 100.0 0.439 0.439 0.000 17 5 no 0.000 0 0
1 51 PRO QG 50 no 40.0 24.6 0.150 0.610 0.460 11 5 no 0.147 0 0
1 53 LEU QB 43 yes 100.0 99.6 1.297 1.302 0.005 11 1 no 0.188 0 0
1 53 LEU QD 48 no 85.0 74.2 1.622 2.185 0.563 11 4 yes 1.270 3 7
1 54 LEU QB 46 yes 100.0 100.0 0.636 0.636 0.000 11 3 no 0.000 0 0
1 54 LEU QD 5 yes 100.0 99.3 13.517 13.616 0.099 33 14 no 0.534 0 1
1 55 ARG QB 58 no 85.0 71.4 0.295 0.413 0.118 9 4 no 0.000 0 0
1 55 ARG QD 47 no 45.0 13.2 0.012 0.089 0.077 11 4 no 0.133 0 0
1 55 ARG QG 41 yes 80.0 54.6 0.114 0.208 0.095 12 3 no 0.258 0 0
1 56 GLY QA 76 no 70.0 100.0 0.018 0.018 0.000 7 2 no 0.000 0 0
1 58 PHE QB 9 no 100.0 93.8 3.744 3.990 0.246 24 5 no 0.000 0 0
1 60 PRO QB 32 no 100.0 100.0 0.034 0.034 0.000 14 4 no 0.000 0 0
1 60 PRO QD 18 no 100.0 100.0 0.698 0.698 0.000 19 4 no 0.018 0 0
1 61 PHE QB 19 no 100.0 100.0 0.618 0.618 0.000 18 0 no 0.010 0 0
1 62 GLY QA 52 no 85.0 100.0 0.157 0.157 0.000 10 1 no 0.000 0 0
1 63 ASN QD 64 no 100.0 100.0 1.244 1.244 0.000 8 2 no 0.000 0 0
1 64 ILE QG 22 no 100.0 100.0 0.419 0.419 0.000 16 0 no 0.012 0 0
1 65 ILE QG 73 no 100.0 100.0 1.328 1.328 0.000 7 1 no 0.002 0 0
1 66 ASP QB 28 yes 100.0 100.0 0.633 0.633 0.000 15 0 no 0.000 0 0
1 67 LEU QB 61 no 5.0 22.6 0.000 0.001 0.001 8 0 no 0.035 0 0
1 67 LEU QD 7 no 55.0 12.5 0.369 2.948 2.579 29 16 yes 2.213 17 44
1 69 MET QG 15 no 25.0 41.8 0.438 1.048 0.610 20 6 yes 1.386 6 13
1 70 ASP QB 71 no 25.0 79.0 0.012 0.015 0.003 7 0 no 0.250 0 0
1 72 PRO QB 42 no 100.0 100.0 0.733 0.733 0.000 12 6 no 0.000 0 0
1 72 PRO QD 37 no 100.0 100.0 0.004 0.004 0.000 13 5 no 0.142 0 0
1 72 PRO QG 49 yes 100.0 100.0 1.370 1.370 0.000 11 5 no 0.006 0 0
1 74 ASN QB 45 yes 100.0 100.0 1.363 1.363 0.000 11 3 no 0.046 0 0
1 74 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.046 0 0
1 75 CYS QB 35 yes 100.0 100.0 0.410 0.410 0.000 13 0 no 0.019 0 0
1 78 VAL QG 1 no 85.0 82.7 23.889 28.873 4.985 47 14 yes 2.369 24 59
1 80 TYR QB 16 no 100.0 99.9 2.575 2.576 0.002 19 1 no 0.015 0 0
1 81 GLU QB 31 no 100.0 100.0 0.007 0.007 0.000 14 4 no 0.000 0 0
1 81 GLU QG 30 no 100.0 100.0 1.301 1.301 0.000 14 4 no 0.002 0 0
1 82 LYS QB 57 no 65.0 7.0 0.000 0.001 0.001 9 2 no 0.036 0 0
1 82 LYS QE 90 no 60.0 11.8 0.008 0.065 0.058 1 0 no 0.468 0 0
1 82 LYS QG 77 no 100.0 97.8 0.048 0.049 0.001 7 3 no 0.381 0 0
1 83 MET QB 63 yes 95.0 92.8 0.489 0.527 0.038 8 2 no 0.523 0 2
1 83 MET QG 89 no 65.0 82.1 0.115 0.140 0.025 1 0 no 0.707 0 1
1 84 GLU QG 51 no 15.0 3.2 0.024 0.761 0.737 10 1 no 1.000 0 8
1 85 SER QB 12 no 60.0 44.4 0.680 1.531 0.851 22 3 yes 1.322 7 46
1 87 ASP QB 39 no 15.0 98.9 0.077 0.078 0.001 12 0 no 0.034 0 0
1 88 GLN QB 44 no 100.0 98.7 0.633 0.641 0.008 11 3 no 0.000 0 0
1 88 GLN QE 69 no 45.0 100.0 0.014 0.014 0.000 8 5 no 0.000 0 0
1 88 GLN QG 20 no 85.0 64.5 0.005 0.007 0.002 18 7 no 0.201 0 0
1 90 VAL QG 24 no 100.0 100.0 2.021 2.021 0.000 16 4 no 0.000 0 0
1 92 GLU QB 10 no 55.0 54.6 0.651 1.193 0.542 23 7 yes 0.983 0 20
1 92 GLU QG 14 no 65.0 19.3 0.025 0.127 0.102 20 5 no 0.844 0 4
1 93 LEU QB 68 yes 100.0 93.7 0.491 0.524 0.033 8 4 no 0.000 0 0
1 93 LEU QD 2 yes 100.0 74.5 10.403 13.962 3.559 46 12 yes 1.464 10 14
1 94 ASN QB 11 yes 80.0 94.0 0.308 0.327 0.020 23 10 no 0.371 0 0
1 94 ASN QD 67 no 100.0 98.2 0.494 0.504 0.009 8 4 no 0.371 0 0
1 95 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 97 GLN QB 56 no 100.0 100.0 0.300 0.300 0.000 9 1 no 0.000 0 0
1 97 GLN QE 62 no 100.0 100.0 1.404 1.404 0.000 8 1 no 0.000 0 0
1 98 VAL QG 17 no 100.0 100.0 8.128 8.128 0.000 19 3 no 0.005 0 0
1 99 GLU QG 53 no 100.0 100.0 0.003 0.003 0.000 10 2 no 0.131 0 0
1 101 VAL QG 36 yes 90.0 98.6 12.340 12.520 0.180 13 4 no 0.884 0 5
1 102 GLN QB 60 no 100.0 100.0 0.957 0.957 0.000 8 0 no 0.000 0 0
1 102 GLN QE 85 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QB 29 yes 85.0 27.7 1.082 3.901 2.819 14 4 no 0.607 0 5
1 103 LEU QD 13 no 75.0 77.1 8.137 10.555 2.418 21 6 yes 2.447 13 27
1 104 LYS QB 40 no 95.0 99.1 1.270 1.281 0.011 12 1 no 0.004 0 0
1 104 LYS QG 59 no 100.0 100.0 1.562 1.562 0.000 8 0 no 0.003 0 0
1 105 VAL QG 6 no 95.0 92.5 15.110 16.333 1.224 32 11 yes 1.900 6 14
1 106 ASN QB 33 no 100.0 97.2 0.054 0.056 0.002 14 6 no 0.099 0 0
1 106 ASN QD 66 no 100.0 99.6 0.399 0.401 0.002 8 4 no 0.099 0 0
1 107 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 111 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 111 GLN QG 75 no 75.0 74.0 0.654 0.884 0.230 7 2 yes 1.620 2 4
1 112 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 112 PRO QD 88 yes 100.0 100.0 0.540 0.540 0.000 1 0 no 0.034 0 0
1 114 LEU QB 80 no 100.0 53.2 0.262 0.493 0.231 3 2 no 0.062 0 0
1 114 LEU QD 83 yes 80.0 79.7 2.793 3.504 0.711 2 0 yes 2.141 4 6
stop_
save_
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