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 |
|
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477923 |
2kny   |
16483 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kny
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 35
_Stereo_assign_list.Swap_percentage 45.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.268
_Stereo_assign_list.Total_e_high_states 177.517
_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 SER QB 73 yes 90.0 65.0 0.129 0.199 0.070 4 4 no 0.703 0 2
1 5 GLU QB 69 no 90.0 70.5 0.061 0.086 0.025 6 1 no 0.455 0 0
1 7 LYS QB 35 no 55.0 21.5 0.085 0.393 0.308 20 9 yes 1.094 1 11
1 7 LYS QE 61 no 45.0 31.4 0.117 0.372 0.255 9 5 no 0.921 0 7
1 7 LYS QG 51 no 70.0 54.1 0.153 0.284 0.130 11 7 no 0.879 0 6
1 9 CYS QB 31 yes 95.0 60.0 2.309 3.850 1.541 22 8 no 0.370 0 0
1 11 PRO QB 47 no 85.0 8.1 0.005 0.060 0.055 13 7 no 0.499 0 0
1 14 PHE QB 20 yes 100.0 63.1 0.283 0.448 0.165 28 21 no 0.485 0 0
1 15 SER QB 41 yes 100.0 95.4 1.593 1.670 0.077 17 6 no 0.389 0 0
1 16 CYS QB 6 yes 100.0 31.6 0.632 2.002 1.370 44 28 no 0.485 0 0
1 17 PRO QB 29 no 95.0 53.4 0.094 0.177 0.082 24 13 no 0.485 0 0
1 17 PRO QD 15 no 80.0 55.6 0.069 0.123 0.055 32 20 no 0.443 0 0
1 17 PRO QG 9 yes 100.0 86.9 0.474 0.545 0.072 37 21 no 0.286 0 0
1 18 GLY QA 65 no 60.0 100.0 0.004 0.004 0.000 8 3 no 0.000 0 0
1 20 HIS QB 57 yes 100.0 99.8 0.368 0.369 0.001 9 0 no 0.067 0 0
1 21 VAL QG 28 no 100.0 99.3 10.230 10.302 0.072 24 11 no 0.526 0 1
1 22 CYS QB 40 yes 95.0 79.3 1.421 1.792 0.371 18 12 no 0.368 0 0
1 23 VAL QG 2 no 100.0 97.9 28.974 29.594 0.620 73 44 no 0.629 0 1
1 24 PRO QB 5 yes 100.0 95.0 0.868 0.914 0.046 45 24 no 0.384 0 0
1 24 PRO QD 22 yes 100.0 89.0 1.298 1.458 0.160 27 16 no 0.327 0 0
1 24 PRO QG 11 no 55.0 11.9 0.010 0.086 0.076 35 21 no 0.325 0 0
1 25 GLU QB 33 no 60.0 64.2 0.111 0.172 0.062 21 10 no 0.810 0 5
1 26 ARG QB 23 no 95.0 72.9 0.861 1.182 0.321 26 10 no 0.879 0 2
1 27 TRP QB 10 no 40.0 51.7 0.116 0.224 0.108 36 17 no 0.703 0 2
1 28 LEU QB 4 no 100.0 89.0 1.235 1.387 0.152 49 28 no 0.639 0 3
1 28 LEU QD 1 no 100.0 99.5 26.161 26.292 0.132 89 40 no 0.387 0 0
1 29 CYS QB 32 yes 100.0 98.6 2.167 2.197 0.030 22 12 no 0.234 0 0
1 30 ASP QB 21 no 80.0 24.0 0.035 0.147 0.112 27 16 no 0.700 0 2
1 31 GLY QA 39 no 85.0 24.7 0.049 0.198 0.149 18 11 no 0.222 0 0
1 32 ASP QB 60 no 95.0 78.2 0.062 0.079 0.017 9 5 no 0.560 0 1
1 33 LYS QB 30 no 60.0 40.1 0.079 0.197 0.118 24 16 no 0.652 0 6
1 33 LYS QG 12 yes 100.0 99.4 0.190 0.191 0.001 33 21 no 0.035 0 0
1 34 ASP QB 43 no 50.0 12.4 0.007 0.057 0.050 17 11 no 0.552 0 1
1 35 CYS QB 3 yes 100.0 52.2 1.814 3.476 1.662 49 21 no 0.398 0 0
1 37 ASP QB 53 yes 85.0 99.8 0.143 0.143 0.000 10 3 no 0.040 0 0
1 38 GLY QA 18 no 60.0 14.9 0.027 0.179 0.153 29 17 no 0.603 0 2
1 40 ASP QB 14 no 40.0 50.6 0.137 0.271 0.134 32 20 no 0.915 0 8
1 41 GLU QB 24 yes 90.0 69.8 0.191 0.274 0.083 26 16 no 0.394 0 0
1 41 GLU QG 13 yes 95.0 60.1 0.128 0.213 0.085 33 26 no 0.386 0 0
1 42 SER QB 26 yes 100.0 61.8 1.174 1.900 0.725 25 8 no 0.411 0 0
1 43 ILE QG 25 yes 100.0 82.7 1.237 1.496 0.259 25 7 no 0.268 0 0
1 46 GLY QA 27 yes 100.0 98.9 2.065 2.089 0.024 25 11 no 0.258 0 0
1 47 CYS QB 7 yes 100.0 31.6 0.536 1.695 1.158 41 26 no 0.398 0 0
1 48 LEU QD 8 no 100.0 99.8 13.708 13.734 0.025 39 21 no 0.279 0 0
1 49 TYR QB 17 yes 100.0 63.6 1.120 1.760 0.641 29 15 no 0.724 0 2
1 50 ASN QB 19 yes 80.0 51.5 0.172 0.334 0.162 28 9 no 0.412 0 0
1 50 ASN QD 58 no 65.0 94.5 0.168 0.178 0.010 9 3 no 0.288 0 0
1 51 SER QB 63 yes 100.0 92.4 1.799 1.948 0.149 9 6 no 0.467 0 0
1 54 SER QB 75 no 50.0 55.2 0.048 0.086 0.039 3 3 no 0.703 0 2
1 56 SER QB 66 yes 80.0 53.8 0.276 0.514 0.237 8 7 no 0.703 0 2
1 58 SER QB 38 yes 80.0 76.8 0.665 0.866 0.201 19 15 no 0.264 0 0
1 60 SER QB 50 yes 100.0 95.0 0.282 0.296 0.015 12 11 no 0.241 0 0
1 63 GLU QG 54 no 95.0 97.4 0.005 0.005 0.000 10 5 no 0.052 0 0
1 64 LEU QB 46 yes 100.0 92.5 2.419 2.614 0.195 16 6 no 0.334 0 0
1 64 LEU QD 36 no 100.0 99.5 10.076 10.122 0.046 20 12 no 0.341 0 0
1 65 ARG QG 48 yes 100.0 99.3 1.423 1.432 0.009 13 11 no 0.245 0 0
1 66 VAL QG 16 no 100.0 98.1 16.072 16.390 0.318 31 14 no 0.526 0 1
1 68 LEU QD 37 no 100.0 96.8 2.640 2.728 0.088 19 12 no 0.439 0 0
1 70 SER QB 42 yes 100.0 85.3 6.955 8.158 1.203 17 7 no 0.879 0 1
1 71 HIS QB 77 no 10.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 LEU QB 45 yes 100.0 97.2 0.249 0.256 0.007 16 6 no 0.246 0 0
1 72 LEU QD 34 no 100.0 96.9 10.077 10.404 0.327 21 15 no 0.357 0 0
1 73 ARG QG 44 no 25.0 23.7 0.027 0.113 0.086 17 13 no 0.768 0 3
1 74 LYS QD 67 no 55.0 89.7 0.062 0.069 0.007 7 4 no 0.930 0 1
1 74 LYS QE 52 yes 100.0 97.0 1.899 1.959 0.060 11 8 no 0.526 0 1
1 74 LYS QG 59 yes 85.0 68.7 0.157 0.228 0.071 9 5 no 0.448 0 0
1 75 LEU QB 76 no 100.0 100.0 0.020 0.020 0.000 1 0 no 0.249 0 0
1 75 LEU QD 49 no 85.0 97.0 0.851 0.877 0.026 12 10 no 0.341 0 0
1 76 ARG QB 68 yes 85.0 97.2 0.141 0.145 0.004 7 5 no 0.190 0 0
1 76 ARG QG 62 no 65.0 75.1 0.143 0.191 0.048 9 6 no 0.678 0 5
1 77 LYS QB 64 yes 75.0 79.5 0.133 0.168 0.034 9 7 no 0.334 0 0
1 77 LYS QD 72 no 65.0 92.3 0.210 0.228 0.018 4 2 yes 1.171 2 6
1 77 LYS QE 55 no 65.0 87.3 0.488 0.559 0.071 10 7 yes 1.426 4 8
1 77 LYS QG 56 yes 80.0 83.6 0.336 0.401 0.066 10 9 no 0.535 0 1
1 78 ARG QB 71 no 90.0 40.9 0.001 0.002 0.001 5 3 no 0.166 0 0
1 79 LEU QD 74 no 100.0 99.7 1.514 1.519 0.005 3 2 no 0.221 0 0
1 80 LEU QD 70 no 85.0 95.9 0.411 0.428 0.017 6 5 no 0.357 0 0
stop_
save_
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