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 |
|
|
486939 |
2kwp   |
16868 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kwp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 20.9
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 23.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 21.770
_Stereo_assign_list.Total_e_high_states 91.051
_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 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 11 no 100.0 99.2 5.251 5.295 0.045 12 4 no 0.775 0 1
1 12 VAL QG 77 no 100.0 100.0 1.891 1.891 0.000 2 0 no 0.000 0 0
1 18 LEU QD 16 no 50.0 2.6 0.117 4.552 4.435 9 0 yes 2.284 29 40
1 19 PRO QB 85 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QG 75 yes 100.0 100.0 0.351 0.351 0.000 2 0 no 0.000 0 0
1 20 ARG QD 30 no 55.0 81.0 0.242 0.298 0.057 7 2 no 0.775 0 1
1 20 ARG QG 41 yes 100.0 100.0 0.233 0.233 0.000 5 1 no 0.000 0 0
1 21 GLU QB 74 yes 100.0 100.0 0.134 0.134 0.000 2 0 no 0.000 0 0
1 21 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 LYS QE 83 no 40.0 86.5 0.047 0.055 0.007 1 0 no 0.246 0 0
1 24 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QD 7 no 75.0 65.8 1.400 2.128 0.728 16 5 yes 1.844 5 7
1 28 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 31 LEU QD 1 no 60.0 44.8 2.430 5.427 2.997 37 7 yes 1.839 16 44
1 36 LYS QD 20 no 100.0 85.2 1.820 2.137 0.317 8 1 yes 1.566 3 3
1 36 LYS QE 26 no 50.0 89.4 0.435 0.487 0.052 7 0 no 0.588 0 1
1 37 LYS QE 60 no 70.0 37.0 0.195 0.528 0.333 3 1 yes 1.035 1 2
1 37 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QD 71 no 95.0 51.0 0.003 0.005 0.003 2 0 no 0.262 0 0
1 39 TYR QB 6 yes 100.0 99.6 0.343 0.344 0.001 16 0 no 0.086 0 0
1 44 ASP QB 70 no 75.0 100.0 0.825 0.826 0.000 2 0 no 0.067 0 0
1 45 VAL QG 3 yes 100.0 100.0 4.569 4.569 0.000 24 0 no 0.023 0 0
1 46 ARG QB 28 yes 100.0 99.8 0.194 0.195 0.000 7 1 no 0.049 0 0
1 46 ARG QD 44 no 90.0 28.5 0.002 0.008 0.006 5 3 no 0.338 0 0
1 46 ARG QG 79 yes 90.0 86.1 0.351 0.407 0.056 2 2 no 0.790 0 2
1 47 VAL QG 35 no 45.0 53.8 0.895 1.662 0.767 6 0 yes 1.358 7 15
1 48 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 51 ARG QB 59 no 90.0 59.6 0.087 0.146 0.059 3 1 no 0.773 0 5
1 51 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 51 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 53 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 54 GLY QA 54 no 100.0 100.0 0.025 0.025 0.000 3 0 no 0.243 0 0
1 56 PHE QB 42 no 70.0 92.6 0.644 0.695 0.052 5 2 yes 1.332 4 8
1 57 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 PHE QB 23 yes 100.0 91.9 4.743 5.158 0.416 8 2 no 0.790 0 2
1 60 ARG QB 15 no 95.0 100.0 0.109 0.109 0.000 9 0 no 0.004 0 0
1 60 ARG QD 67 no 35.0 55.6 0.075 0.134 0.060 2 0 yes 1.007 1 1
1 61 ARG QB 25 yes 90.0 54.1 0.282 0.520 0.239 8 3 yes 1.345 2 2
1 61 ARG QD 38 yes 75.0 95.4 1.241 1.301 0.060 6 2 no 0.750 0 3
1 61 ARG QG 18 yes 90.0 34.2 0.382 1.118 0.736 9 3 yes 1.431 1 6
1 62 TRP QB 17 yes 90.0 78.7 0.404 0.513 0.109 9 2 no 0.169 0 0
1 63 LEU QB 12 no 70.0 93.5 0.016 0.017 0.001 12 5 no 0.372 0 0
1 63 LEU QD 2 no 35.0 31.8 1.445 4.545 3.100 35 11 yes 2.122 17 56
1 64 VAL QG 8 yes 100.0 100.0 14.327 14.327 0.000 15 2 no 0.024 0 0
1 65 VAL QG 5 no 65.0 78.4 2.489 3.176 0.687 21 2 yes 1.656 26 45
1 67 GLU QG 32 no 75.0 67.1 0.206 0.308 0.101 6 0 yes 1.231 1 2
1 68 VAL QG 29 no 40.0 49.2 1.607 3.268 1.661 7 2 yes 1.724 12 28
1 71 PRO QB 48 no 100.0 100.0 0.034 0.034 0.000 4 0 no 0.540 0 1
1 71 PRO QD 10 no 100.0 99.9 1.484 1.486 0.002 12 3 no 0.152 0 0
1 71 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 73 LYS QB 66 no 90.0 61.0 0.032 0.053 0.021 2 0 no 0.510 0 1
1 73 LYS QD 65 no 50.0 23.9 0.047 0.198 0.151 2 0 no 0.752 0 9
1 73 LYS QE 56 no 85.0 76.6 0.065 0.085 0.020 3 1 no 0.920 0 3
1 73 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 43 yes 90.0 98.7 0.661 0.670 0.009 5 3 no 0.372 0 0
1 75 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QB 47 no 15.0 7.3 0.006 0.082 0.076 4 0 yes 1.047 1 2
1 77 LEU QD 9 no 60.0 57.5 3.261 5.674 2.412 15 4 yes 2.109 37 56
1 78 GLU QB 52 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.036 0 0
1 81 ARG QB 39 no 90.0 59.4 0.021 0.035 0.014 5 0 no 0.329 0 0
1 81 ARG QD 14 no 20.0 5.4 0.012 0.229 0.216 10 2 yes 1.068 1 4
1 83 GLU QB 46 no 70.0 98.0 0.975 0.996 0.020 4 0 yes 1.425 11 11
1 84 ASP QB 45 yes 75.0 99.5 0.620 0.623 0.003 4 0 no 0.145 0 0
1 87 LEU QB 37 no 95.0 82.7 0.053 0.064 0.011 6 1 no 0.764 0 1
1 87 LEU QD 13 no 100.0 100.0 2.802 2.802 0.000 11 0 no 0.019 0 0
1 88 ASN QB 40 no 40.0 98.6 0.240 0.244 0.003 5 1 no 0.000 0 0
1 88 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 89 LEU QB 19 no 100.0 100.0 0.293 0.293 0.000 8 1 no 0.006 0 0
1 89 LEU QD 4 no 80.0 63.0 0.636 1.011 0.374 21 1 yes 1.419 2 7
1 90 GLY QA 31 no 100.0 96.6 2.036 2.108 0.072 7 5 no 0.001 0 0
1 91 ASP QB 22 no 45.0 96.0 0.011 0.012 0.000 8 2 no 0.364 0 0
1 93 VAL QG 21 yes 100.0 96.9 1.160 1.197 0.037 8 2 no 0.662 0 1
1 94 GLU QG 53 yes 75.0 71.6 0.554 0.773 0.220 4 2 no 0.779 0 1
1 95 ASP QB 27 no 75.0 100.0 0.041 0.041 0.000 7 1 no 0.000 0 0
1 97 ILE QG 61 yes 100.0 100.0 0.277 0.277 0.000 2 0 no 0.012 0 0
1 99 SER QB 80 no 90.0 60.0 0.000 0.000 0.000 1 0 no 0.035 0 0
1 100 VAL QG 78 no 80.0 80.2 4.146 5.169 1.023 2 1 yes 1.522 1 3
stop_
save_
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