NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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382761 |
1jns   |
5225 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jns
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 19.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.8
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 1.365
_Stereo_assign_list.Total_e_high_states 102.603
_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 LYS QG 108 no 72.2 90.0 0.074 0.082 0.008 1 0 no 0.638 0 1
1 7 LEU QB 29 yes 94.4 99.8 1.971 1.974 0.003 8 2 no 0.098 0 0
1 7 LEU QD 58 no 94.4 99.8 1.366 1.368 0.003 5 2 no 0.117 0 0
1 8 HIS QB 33 yes 94.4 98.3 2.961 3.011 0.050 7 1 no 0.389 0 0
1 9 ILE QG 18 yes 100.0 99.3 0.327 0.329 0.002 9 0 no 0.074 0 0
1 10 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 LEU QD 5 no 100.0 100.0 4.351 4.351 0.001 12 4 no 0.042 0 0
1 11 VAL QG 1 yes 100.0 100.0 9.062 9.063 0.001 16 2 no 0.053 0 0
1 13 GLU QB 49 yes 94.4 100.0 0.413 0.413 0.000 5 0 no 0.030 0 0
1 13 GLU QG 82 no 72.2 99.5 0.397 0.399 0.002 3 0 yes 0.913 0 9
1 14 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 14 GLU QG 69 no 55.6 45.4 0.001 0.002 0.001 4 1 no 0.091 0 0
1 15 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 LEU QD 94 no 100.0 100.0 3.322 3.322 0.000 2 0 no 0.016 0 0
1 18 LEU QB 17 no 83.3 95.8 0.056 0.058 0.002 9 0 no 0.110 0 0
1 18 LEU QD 80 no 88.9 94.6 0.008 0.009 0.000 3 0 no 0.253 0 0
1 19 ASP QB 27 no 100.0 99.9 2.100 2.101 0.002 8 1 no 0.090 0 0
1 20 LEU QB 21 yes 100.0 99.8 0.760 0.762 0.002 9 3 no 0.090 0 0
1 20 LEU QD 13 no 100.0 99.4 2.954 2.970 0.017 10 4 no 0.342 0 0
1 21 LEU QB 65 no 22.2 42.7 0.002 0.004 0.002 4 0 no 0.137 0 0
1 21 LEU QD 68 no 100.0 98.9 5.567 5.626 0.059 4 1 no 0.342 0 0
1 23 GLN QB 79 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.011 0 0
1 23 GLN QG 93 no 72.2 99.8 0.347 0.348 0.001 2 0 yes 1.057 1 10
1 24 ILE QG 64 no 61.1 90.6 0.007 0.007 0.001 4 0 no 0.259 0 0
1 25 LYS QB 92 no 16.7 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 25 LYS QG 106 no 94.4 74.8 0.022 0.030 0.007 1 0 no 0.326 0 0
1 26 ASN QB 10 no 88.9 96.1 0.283 0.295 0.012 11 5 no 0.130 0 0
1 26 ASN QD 72 no 100.0 100.0 0.001 0.001 0.000 4 4 no 0.051 0 0
1 27 GLY QA 55 no 77.8 77.2 0.032 0.041 0.009 5 1 no 0.130 0 0
1 29 ASP QB 67 no 100.0 99.0 3.336 3.369 0.033 4 1 no 0.318 0 0
1 30 PHE QB 9 yes 83.3 44.3 0.705 1.589 0.885 11 2 no 0.173 0 0
1 32 LYS QB 98 no 44.4 100.0 0.017 0.017 0.000 2 1 no 0.000 0 0
1 33 LEU QB 36 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 33 LEU QD 78 no 11.1 95.8 0.000 0.000 0.000 3 0 no 0.005 0 0
1 36 LYS QB 23 no 5.6 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 36 LYS QG 40 yes 100.0 100.0 0.209 0.209 0.000 6 4 no 0.000 0 0
1 37 HIS QB 47 no 100.0 99.9 0.029 0.029 0.000 5 0 no 0.273 0 0
1 38 SER QB 32 yes 100.0 99.9 1.274 1.275 0.001 7 1 no 0.072 0 0
1 40 CYS QB 46 yes 100.0 100.0 1.942 1.943 0.001 5 0 no 0.054 0 0
1 41 PRO QB 105 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.022 0 0
1 41 PRO QD 63 no 100.0 100.0 0.083 0.083 0.000 4 0 no 0.589 0 1
1 42 SER QB 70 no 88.9 84.3 0.016 0.019 0.003 4 2 no 0.134 0 0
1 43 GLY QA 6 yes 88.9 93.0 0.171 0.184 0.013 11 1 no 0.078 0 0
1 44 LYS QB 77 no 44.4 100.0 0.277 0.277 0.000 3 0 no 0.005 0 0
1 45 ARG QB 19 no 100.0 99.4 0.387 0.390 0.002 9 2 no 0.087 0 0
1 45 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.030 0 0
1 45 ARG QG 57 no 94.4 99.7 2.459 2.466 0.007 5 2 no 0.145 0 0
1 46 GLY QA 54 no 100.0 100.0 0.001 0.001 0.000 5 1 no 0.072 0 0
1 47 GLY QA 25 no 100.0 97.4 0.325 0.333 0.009 8 0 no 0.118 0 0
1 48 ASP QB 53 no 77.8 99.8 0.379 0.380 0.001 5 1 no 0.095 0 0
1 49 LEU QB 22 no 100.0 89.9 0.023 0.026 0.003 9 4 no 0.200 0 0
1 49 LEU QD 2 no 100.0 99.9 5.774 5.779 0.005 15 6 no 0.134 0 0
1 50 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 GLU QG 30 no 100.0 99.9 1.314 1.315 0.001 7 0 no 0.068 0 0
1 52 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 ARG QB 62 no 83.3 98.7 0.248 0.251 0.003 4 0 no 0.167 0 0
1 54 GLN QG 61 no 72.2 92.8 0.095 0.102 0.007 4 0 no 0.189 0 0
1 55 GLY QA 75 no 27.8 83.9 0.035 0.041 0.007 3 0 no 0.286 0 0
1 56 GLN QB 26 no 100.0 98.3 2.037 2.074 0.036 8 1 no 0.281 0 0
1 56 GLN QE 37 no 94.4 99.3 1.461 1.472 0.011 6 1 no 0.205 0 0
1 56 GLN QG 45 yes 100.0 99.4 1.454 1.463 0.009 5 0 no 0.147 0 0
1 57 MET QB 28 no 100.0 99.2 1.105 1.114 0.009 8 2 no 0.206 0 0
1 57 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 58 VAL QG 3 yes 100.0 99.7 6.748 6.768 0.019 14 4 no 0.182 0 0
1 59 PRO QB 52 no 94.4 99.8 0.096 0.096 0.000 5 1 no 0.040 0 0
1 59 PRO QD 51 no 100.0 99.5 1.372 1.378 0.007 5 1 no 0.161 0 0
1 59 PRO QG 103 no 100.0 100.0 0.041 0.041 0.000 1 0 no 0.602 0 1
1 61 PHE QB 31 no 83.3 99.8 0.195 0.195 0.000 7 1 no 0.045 0 0
1 62 ASP QB 16 no 100.0 100.0 0.003 0.003 0.000 9 0 no 0.118 0 0
1 63 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 VAL QG 44 yes 100.0 99.8 2.781 2.785 0.004 5 0 no 0.138 0 0
1 65 VAL QG 15 yes 88.9 99.6 4.031 4.047 0.016 9 0 no 0.142 0 0
1 66 PHE QB 43 yes 100.0 99.9 1.300 1.302 0.002 5 0 no 0.109 0 0
1 67 SER QB 42 yes 100.0 99.9 0.251 0.251 0.000 5 0 no 0.038 0 0
1 68 CYS QB 38 no 100.0 100.0 0.899 0.900 0.000 6 2 no 0.040 0 0
1 69 PRO QB 91 no 77.8 98.1 0.018 0.018 0.000 2 0 no 0.561 0 1
1 69 PRO QD 96 no 16.7 98.6 0.002 0.002 0.000 2 1 no 0.019 0 0
1 70 VAL QG 41 no 72.2 99.9 1.582 1.583 0.001 5 0 no 0.116 0 0
1 71 LEU QB 71 no 83.3 100.0 0.006 0.006 0.000 4 3 no 0.000 0 0
1 71 LEU QD 20 yes 100.0 99.8 6.515 6.525 0.010 9 3 no 0.276 0 0
1 72 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 73 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 75 GLY QA 24 no 66.7 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 76 PRO QB 12 yes 100.0 100.0 0.854 0.855 0.000 10 2 no 0.046 0 0
1 76 PRO QD 59 no 16.7 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 76 PRO QG 39 no 100.0 99.9 2.744 2.748 0.004 6 4 no 0.108 0 0
1 77 LEU QB 35 no 83.3 99.9 1.008 1.009 0.001 7 2 no 0.060 0 0
1 77 LEU QD 89 no 61.1 99.8 0.106 0.107 0.000 2 0 no 0.048 0 0
1 78 HIS QB 88 no 5.6 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLN QB 87 no 66.7 99.0 0.039 0.040 0.000 2 0 no 0.331 0 0
1 81 PHE QB 8 no 38.9 99.5 0.008 0.008 0.000 11 2 no 0.021 0 0
1 82 GLY QA 34 no 66.7 85.6 0.004 0.005 0.001 7 2 no 0.064 0 0
1 83 TYR QB 7 no 100.0 99.9 0.013 0.013 0.000 11 2 no 0.248 0 0
1 84 HIS QB 11 no 100.0 96.2 0.527 0.548 0.021 10 2 no 0.195 0 0
1 86 ILE QG 109 no 94.4 100.0 0.046 0.046 0.000 1 1 no 0.389 0 0
1 87 LYS QD 99 no 55.6 100.0 0.505 0.505 0.000 2 2 no 0.015 0 0
1 87 LYS QE 85 yes 100.0 100.0 0.919 0.919 0.000 3 3 no 0.041 0 0
1 87 LYS QG 84 no 66.7 93.3 0.534 0.572 0.038 3 2 no 0.082 0 0
1 88 VAL QG 4 no 100.0 99.9 4.513 4.516 0.003 12 1 no 0.172 0 0
1 89 LEU QB 14 no 100.0 96.7 0.074 0.076 0.002 9 0 no 0.110 0 0
1 89 LEU QD 74 no 100.0 100.0 0.955 0.955 0.000 3 0 no 0.000 0 0
1 90 TYR QB 60 no 72.2 97.6 0.053 0.054 0.001 4 0 no 0.070 0 0
1 91 ARG QB 73 no 100.0 0.0 0.000 0.003 0.003 3 0 no 0.135 0 0
1 91 ARG QD 100 yes 94.4 99.9 0.579 0.580 0.000 1 0 no 0.080 0 0
1 92 ASN QD 86 no 72.2 100.0 0.378 0.378 0.000 2 0 no 0.017 0 0
stop_
save_
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