NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451626 |
2rp3   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rp3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 6.1
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 28.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 263.593
_Stereo_assign_list.Total_e_high_states 524.851
_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 GLY QA 11 no 100.0 83.8 2.012 2.400 0.388 19 1 yes 1.014 1 9
1 3 LYS QB 47 no 55.0 23.0 0.434 1.887 1.453 9 1 yes 1.391 9 36
1 3 LYS QD 70 no 100.0 0.0 0.000 0.131 0.131 4 0 no 0.746 0 3
1 4 PHE QB 65 no 100.0 99.3 3.358 3.382 0.024 5 0 no 0.298 0 0
1 6 GLN QB 61 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 6 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 CYS QB 23 no 100.0 83.3 13.155 15.785 2.630 16 2 yes 1.257 26 45
1 10 ASN QB 31 no 100.0 94.4 0.428 0.453 0.025 13 2 no 0.225 0 0
1 10 ASN QD 56 no 100.0 77.7 2.323 2.991 0.668 8 2 yes 0.956 0 20
1 13 ILE QG 51 no 100.0 99.8 1.533 1.536 0.003 8 0 no 0.136 0 0
1 14 GLN QB 53 no 100.0 98.4 1.858 1.890 0.031 8 1 no 0.237 0 0
1 15 GLY QA 7 no 100.0 92.5 2.262 2.445 0.183 21 1 no 0.640 0 3
1 16 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 18 LEU QB 40 no 100.0 97.3 3.354 3.447 0.093 10 1 no 0.646 0 2
1 18 LEU QD 62 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.098 0 0
1 20 SER QB 28 no 100.0 0.0 0.000 0.020 0.020 14 6 no 0.416 0 0
1 22 CYS QB 5 no 100.0 89.9 11.541 12.844 1.303 23 9 yes 0.964 0 44
1 23 GLU QG 20 yes 100.0 4.2 7.252 171.917 164.665 17 3 yes 5.558 180 181
1 24 ARG QB 15 no 100.0 96.2 3.282 3.413 0.131 17 1 no 0.080 0 0
1 24 ARG QG 4 no 100.0 65.4 0.621 0.949 0.328 23 4 yes 0.618 0 11
1 26 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 58 yes 100.0 22.1 16.320 73.772 57.452 7 2 yes 4.613 40 40
1 28 GLY QA 52 yes 100.0 50.8 0.459 0.903 0.445 8 1 yes 0.664 0 20
1 29 TYR QB 46 no 100.0 69.7 2.254 3.236 0.982 9 0 yes 1.107 9 20
1 30 ASN QB 12 no 100.0 95.9 0.906 0.946 0.039 19 6 no 0.269 0 0
1 30 ASN QD 2 no 100.0 93.4 3.611 3.868 0.257 31 8 no 0.644 0 4
1 32 SER QB 43 no 100.0 0.0 0.000 0.015 0.015 10 4 no 0.368 0 0
1 33 SER QB 69 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 34 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 60 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.175 0 0
1 36 LEU QB 10 no 100.0 67.4 2.889 4.285 1.396 20 5 yes 1.256 18 20
1 36 LEU QD 27 no 100.0 97.8 7.559 7.731 0.172 14 6 no 0.491 0 0
1 37 ASN QB 13 no 100.0 47.1 7.650 16.254 8.604 18 4 yes 1.958 75 140
1 37 ASN QD 36 yes 75.0 2.2 0.143 6.543 6.401 12 3 yes 2.434 40 52
1 39 VAL QG 19 no 100.0 96.9 2.024 2.090 0.066 17 2 no 0.430 0 0
1 40 ILE QG 45 yes 100.0 93.2 4.409 4.730 0.322 9 0 yes 0.801 0 20
1 44 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 45 GLY QA 78 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.202 0 0
1 47 LEU QB 38 no 100.0 81.9 2.004 2.446 0.442 10 0 yes 0.820 0 18
1 49 TRP QB 24 no 100.0 98.3 3.395 3.453 0.059 15 0 no 0.449 0 0
1 51 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 SER QB 59 no 100.0 0.0 0.000 0.141 0.141 6 0 no 0.480 0 0
1 53 ASN QD 76 no 100.0 0.0 0.000 0.115 0.115 2 0 no 0.857 0 3
1 54 PHE QB 14 no 100.0 100.0 2.207 2.208 0.001 17 0 no 0.083 0 0
1 55 ILE QG 32 no 100.0 99.0 3.660 3.697 0.038 13 3 no 0.378 0 0
1 56 GLU QB 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.132 0 0
1 59 ARG QG 25 no 100.0 80.2 5.384 6.710 1.325 15 5 yes 1.105 10 30
1 60 ASN QB 29 no 100.0 77.2 6.179 7.999 1.821 14 7 yes 1.259 9 22
1 60 ASN QD 63 no 100.0 95.7 1.775 1.854 0.079 6 5 no 0.451 0 0
1 62 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 22 no 100.0 88.3 2.753 3.117 0.364 16 2 yes 0.776 0 12
1 63 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 GLY QA 50 no 100.0 96.3 4.908 5.095 0.187 8 0 no 0.533 0 1
1 67 SER QB 55 no 100.0 0.0 0.000 0.134 0.134 8 2 no 0.568 0 3
1 68 GLU QB 26 no 75.0 3.4 0.065 1.926 1.861 14 0 yes 1.195 20 35
1 68 GLU QG 54 no 100.0 0.0 0.000 2.163 2.163 8 2 yes 1.650 20 20
1 69 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 69 LEU QD 8 no 100.0 98.6 14.062 14.268 0.206 21 2 no 0.613 0 2
1 72 GLU QB 9 no 100.0 97.3 4.705 4.836 0.131 21 5 no 0.387 0 0
1 72 GLU QG 21 no 100.0 99.7 1.233 1.236 0.004 16 2 no 0.162 0 0
1 73 CYS QB 6 no 100.0 95.5 2.331 2.441 0.110 21 0 no 0.454 0 0
1 74 LYS QB 64 no 100.0 100.0 2.390 2.390 0.000 5 0 no 0.000 0 0
1 74 LYS QG 18 no 100.0 79.4 1.986 2.500 0.514 17 2 no 0.595 0 9
1 78 GLY QA 48 no 100.0 87.1 2.239 2.571 0.332 9 2 no 0.663 0 4
1 80 PHE QB 42 no 100.0 99.5 5.987 6.014 0.027 10 4 no 0.240 0 0
1 84 LYS QB 44 no 100.0 82.6 2.808 3.399 0.591 9 0 yes 0.886 0 15
1 85 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASN QB 39 no 100.0 99.7 0.647 0.649 0.002 10 1 no 0.115 0 0
1 86 ASN QD 41 no 100.0 99.7 0.561 0.563 0.002 10 3 no 0.115 0 0
1 87 LEU QB 17 no 100.0 97.1 5.881 6.060 0.178 17 2 no 0.580 0 2
1 87 LEU QD 16 no 100.0 99.4 11.064 11.133 0.069 17 2 no 0.476 0 0
1 88 ASP QB 73 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.239 0 0
1 89 ASP QB 34 no 100.0 96.0 0.534 0.556 0.022 12 0 no 0.249 0 0
1 90 HIS QB 49 no 100.0 0.0 0.000 0.032 0.032 8 0 no 0.327 0 0
1 93 ASN QD 3 no 100.0 62.7 4.561 7.271 2.710 24 8 yes 1.539 20 26
1 95 ASP QB 33 no 65.0 12.8 0.187 1.458 1.272 12 0 yes 1.206 13 22
1 96 GLY QA 30 no 100.0 99.4 1.577 1.586 0.010 14 8 no 0.159 0 0
1 98 LEU QB 57 no 100.0 100.0 3.132 3.133 0.000 7 0 no 0.064 0 0
1 98 LEU QD 1 no 100.0 99.8 56.671 56.766 0.095 39 10 no 0.536 0 1
1 99 LYS QB 37 no 100.0 96.2 4.737 4.922 0.185 10 0 no 0.643 0 3
1 100 TYR QB 71 no 100.0 0.0 0.000 0.107 0.107 4 2 no 0.602 0 2
1 101 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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