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 |
|
|
440987 |
2ka1   |
16012 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ka1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 10.8
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.222
_Stereo_assign_list.Total_e_high_states 92.374
_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 1 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 GLY QA 85 yes 95.0 99.4 0.145 0.146 0.001 11 1 no 0.118 0 0
1 3 ILE QG 41 no 40.0 29.3 0.030 0.102 0.072 16 0 no 0.335 0 0
1 4 PHE QB 94 no 95.0 98.3 0.377 0.383 0.007 10 0 no 0.207 0 0
1 5 SER QB 32 no 80.0 75.8 0.163 0.215 0.052 17 1 no 0.837 0 1
1 7 GLU QB 35 no 60.0 24.4 0.109 0.445 0.336 17 5 no 0.429 0 0
1 7 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.016 0 0
1 8 PHE QB 77 no 100.0 100.0 0.264 0.264 0.000 12 0 no 0.000 0 0
1 9 LEU QB 8 no 75.0 100.0 0.477 0.477 0.000 22 5 no 0.002 0 0
1 9 LEU QD 23 no 100.0 99.9 8.029 8.040 0.011 19 7 no 0.213 0 0
1 10 LYS QB 27 no 80.0 66.0 0.080 0.120 0.041 19 9 no 0.287 0 0
1 10 LYS QD 61 no 90.0 55.9 0.044 0.079 0.035 15 13 no 0.316 0 0
1 10 LYS QE 90 no 95.0 87.5 0.008 0.009 0.001 11 9 no 0.334 0 0
1 10 LYS QG 13 no 85.0 82.2 0.070 0.085 0.015 21 12 no 0.334 0 0
1 11 VAL QG 43 yes 100.0 95.0 0.461 0.485 0.024 16 2 no 0.429 0 0
1 12 PHE QB 20 no 100.0 100.0 0.319 0.319 0.000 19 2 no 0.000 0 0
1 13 LEU QB 26 yes 100.0 100.0 0.101 0.101 0.000 19 9 no 0.000 0 0
1 13 LEU QD 57 no 100.0 100.0 1.099 1.099 0.000 15 6 no 0.000 0 0
1 14 PRO QB 75 no 35.0 99.8 0.017 0.017 0.000 13 7 no 0.017 0 0
1 14 PRO QD 59 no 90.0 100.0 0.425 0.425 0.000 15 9 no 0.000 0 0
1 14 PRO QG 88 no 100.0 100.0 0.175 0.175 0.000 11 8 no 0.000 0 0
1 15 SER QB 100 no 5.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 16 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 16 LEU QD 2 no 100.0 100.0 3.334 3.335 0.001 34 16 no 0.106 0 0
1 17 LEU QB 30 no 100.0 99.9 2.710 2.711 0.001 18 5 no 0.162 0 0
1 17 LEU QD 16 yes 95.0 95.1 1.804 1.897 0.093 20 8 no 0.175 0 0
1 18 LEU QB 50 yes 100.0 100.0 0.687 0.687 0.000 15 4 no 0.000 0 0
1 18 LEU QD 64 no 100.0 100.0 0.792 0.792 0.000 14 5 no 0.000 0 0
1 19 SER QB 98 no 100.0 100.0 0.125 0.125 0.000 7 0 no 0.000 0 0
1 20 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 21 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 22 5 no 0.000 0 0
1 21 LEU QD 66 no 100.0 100.0 2.610 2.610 0.000 14 7 no 0.000 0 0
1 22 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 22 LEU QD 56 no 100.0 100.0 2.307 2.307 0.000 15 6 no 0.000 0 0
1 24 ILE QG 87 no 95.0 99.5 0.738 0.742 0.004 11 4 no 0.279 0 0
1 25 GLY QA 96 no 80.0 99.4 0.023 0.023 0.000 8 1 no 0.311 0 0
1 26 LEU QB 3 yes 100.0 100.0 0.419 0.419 0.000 23 6 no 0.000 0 0
1 26 LEU QD 22 no 100.0 100.0 6.548 6.548 0.000 19 6 no 0.000 0 0
1 27 GLY QA 82 no 15.0 100.0 0.001 0.001 0.000 12 5 no 0.000 0 0
1 28 ILE QG 86 no 5.0 100.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 29 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 30 ILE QG 69 no 90.0 97.5 0.000 0.000 0.000 13 1 no 0.063 0 0
1 31 GLY QA 49 no 100.0 100.0 0.002 0.002 0.000 15 4 no 0.205 0 0
1 32 ARG QB 37 no 100.0 98.3 0.524 0.533 0.009 17 8 no 0.156 0 0
1 32 ARG QD 36 no 75.0 29.7 0.371 1.247 0.876 17 8 no 0.071 0 0
1 32 ARG QG 10 no 100.0 99.2 1.953 1.968 0.015 22 11 no 0.156 0 0
1 33 ARG QB 18 no 30.0 33.2 0.303 0.910 0.608 20 10 yes 1.575 9 11
1 33 ARG QD 68 no 90.0 24.8 0.014 0.057 0.043 14 8 no 0.871 0 2
1 33 ARG QG 39 no 15.0 94.1 0.053 0.057 0.003 17 9 no 0.145 0 0
1 34 LEU QB 34 no 100.0 99.9 0.081 0.081 0.000 17 5 no 0.028 0 0
1 34 LEU QD 4 no 100.0 95.8 7.272 7.589 0.317 23 9 yes 1.010 1 8
2 1 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 2 GLY QA 84 no 100.0 9.6 0.000 0.004 0.004 11 1 no 0.185 0 0
2 3 ILE QG 40 no 25.0 27.6 0.009 0.032 0.023 16 0 no 0.360 0 0
2 4 PHE QB 92 no 90.0 89.9 0.329 0.366 0.037 10 0 no 0.611 0 2
2 5 SER QB 31 no 75.0 13.7 0.028 0.201 0.174 17 1 no 0.816 0 4
2 7 GLU QB 33 no 60.0 38.7 0.560 1.447 0.887 17 5 yes 1.492 3 4
2 7 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 8 PHE QB 76 no 100.0 100.0 0.325 0.325 0.000 12 0 no 0.000 0 0
2 9 LEU QB 6 no 60.0 100.0 0.337 0.337 0.000 22 5 no 0.000 0 0
2 9 LEU QD 15 no 100.0 99.7 7.830 7.853 0.024 20 8 no 0.295 0 0
2 10 LYS QB 25 no 35.0 24.6 0.040 0.164 0.124 19 9 no 0.965 0 3
2 10 LYS QD 60 no 65.0 50.7 0.104 0.204 0.101 15 13 no 0.539 0 7
2 10 LYS QE 89 no 15.0 16.6 0.000 0.003 0.002 11 9 no 0.184 0 0
2 10 LYS QG 12 no 45.0 0.8 0.001 0.080 0.079 21 12 no 0.515 0 6
2 11 VAL QG 42 yes 100.0 95.3 1.215 1.274 0.060 16 2 no 0.366 0 0
2 12 PHE QB 19 no 90.0 100.0 0.288 0.288 0.000 19 2 no 0.000 0 0
2 13 LEU QB 24 yes 100.0 100.0 0.153 0.153 0.000 19 9 no 0.000 0 0
2 13 LEU QD 55 no 100.0 100.0 1.248 1.248 0.000 15 6 no 0.000 0 0
2 14 PRO QB 74 no 50.0 99.4 0.016 0.017 0.000 13 7 no 0.035 0 0
2 14 PRO QD 58 no 100.0 100.0 0.292 0.292 0.000 15 9 no 0.000 0 0
2 14 PRO QG 83 no 100.0 100.0 0.377 0.377 0.000 12 9 no 0.000 0 0
2 15 SER QB 99 no 20.0 95.1 0.048 0.051 0.002 5 0 no 0.172 0 0
2 16 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
2 16 LEU QD 1 no 100.0 100.0 3.865 3.867 0.001 34 16 no 0.084 0 0
2 17 LEU QB 29 no 100.0 100.0 2.549 2.549 0.000 18 5 no 0.000 0 0
2 17 LEU QD 14 yes 100.0 93.8 2.271 2.421 0.151 20 8 no 0.046 0 0
2 18 LEU QB 47 yes 100.0 100.0 0.694 0.694 0.000 15 4 no 0.000 0 0
2 18 LEU QD 63 no 100.0 100.0 0.789 0.789 0.000 14 5 no 0.000 0 0
2 19 SER QB 97 no 95.0 100.0 0.107 0.107 0.000 7 0 no 0.000 0 0
2 20 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
2 21 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 22 5 no 0.000 0 0
2 21 LEU QD 65 no 100.0 100.0 2.091 2.091 0.000 14 7 no 0.000 0 0
2 22 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
2 22 LEU QD 54 no 100.0 100.0 2.300 2.300 0.000 15 6 no 0.000 0 0
2 24 ILE QG 73 no 90.0 100.0 0.210 0.210 0.000 13 4 no 0.000 0 0
2 25 GLY QA 95 no 100.0 100.0 0.013 0.013 0.000 9 1 no 0.299 0 0
2 26 LEU QB 9 yes 100.0 100.0 0.406 0.406 0.000 22 6 no 0.000 0 0
2 26 LEU QD 21 no 100.0 100.0 10.026 10.030 0.004 19 6 no 0.279 0 0
2 27 GLY QA 81 no 10.0 100.0 0.004 0.004 0.000 12 5 no 0.000 0 0
2 28 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
2 29 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 30 ILE QG 78 no 85.0 82.5 0.000 0.000 0.000 12 1 no 0.088 0 0
2 31 GLY QA 62 no 85.0 99.9 0.516 0.516 0.000 14 4 no 0.096 0 0
2 32 ARG QB 53 no 100.0 98.2 0.327 0.333 0.006 15 6 no 0.062 0 0
2 32 ARG QD 28 no 85.0 27.4 0.154 0.562 0.408 19 10 no 0.340 0 0
2 32 ARG QG 11 no 95.0 92.8 0.860 0.927 0.067 21 12 yes 1.084 1 1
2 33 ARG QB 17 no 80.0 40.0 0.284 0.712 0.427 20 10 yes 1.562 3 7
2 33 ARG QD 67 no 90.0 28.6 0.005 0.018 0.013 14 8 no 0.432 0 0
2 33 ARG QG 38 no 25.0 78.6 0.223 0.284 0.061 17 9 no 0.039 0 0
2 34 LEU QB 46 no 100.0 100.0 0.101 0.101 0.000 16 6 no 0.028 0 0
2 34 LEU QD 52 no 100.0 100.0 1.080 1.081 0.000 15 5 no 0.096 0 0
stop_
save_
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