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 |
|
|
632451 |
6ccj   |
27396 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ccj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 32.3
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 20.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 39.631
_Stereo_assign_list.Total_e_high_states 223.639
_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 SER QB 65 no 60.0 60.4 0.614 1.017 0.403 6 3 yes 1.170 3 10
1 4 VAL QG 11 no 100.0 96.8 6.740 6.960 0.220 22 9 no 0.285 0 0
1 5 ILE QG 74 no 100.0 100.0 1.477 1.477 0.000 5 1 no 0.000 0 0
1 6 LYS QG 52 no 55.0 52.2 1.124 2.155 1.030 9 0 yes 1.479 5 21
1 7 VAL QG 15 no 100.0 100.0 7.927 7.927 0.000 17 0 no 0.012 0 0
1 8 ILE QG 45 no 100.0 100.0 0.056 0.056 0.000 10 0 no 0.390 0 0
1 10 SER QB 83 no 95.0 94.9 0.820 0.863 0.044 4 0 no 0.642 0 2
1 12 CYS QB 18 yes 100.0 100.0 3.853 3.854 0.001 16 5 no 0.067 0 0
1 13 LYS QD 94 no 65.0 40.5 0.148 0.364 0.217 2 0 yes 1.105 2 11
1 13 LYS QG 62 no 70.0 43.2 0.398 0.921 0.523 7 0 yes 1.730 3 5
1 15 TYR QB 23 no 100.0 99.1 0.520 0.524 0.004 14 0 no 0.156 0 0
1 16 CYS QB 25 no 100.0 100.0 1.281 1.281 0.000 14 2 no 0.034 0 0
1 17 GLY QA 99 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.339 0 0
1 21 PRO QB 35 no 100.0 100.0 0.382 0.382 0.000 12 6 no 0.004 0 0
1 21 PRO QD 17 yes 100.0 69.4 1.291 1.860 0.569 17 12 no 0.067 0 0
1 21 PRO QG 64 no 100.0 99.8 0.262 0.263 0.000 6 3 no 0.058 0 0
1 22 SER QB 60 no 70.0 100.0 0.005 0.005 0.000 8 0 no 0.000 0 0
1 24 LYS QB 82 yes 100.0 100.0 0.147 0.147 0.000 4 0 no 0.000 0 0
1 24 LYS QG 88 yes 85.0 84.6 1.941 2.295 0.354 3 0 yes 1.635 3 3
1 25 GLU QB 37 yes 100.0 100.0 0.141 0.141 0.000 11 1 no 0.004 0 0
1 26 ILE QG 53 no 95.0 77.9 0.001 0.001 0.000 9 1 no 0.095 0 0
1 27 GLY QA 33 no 100.0 48.3 1.826 3.782 1.956 12 3 yes 1.244 2 2
1 29 MET QB 14 no 100.0 99.7 0.650 0.652 0.002 17 0 no 0.078 0 0
1 29 MET QG 12 no 60.0 18.4 0.295 1.607 1.311 20 8 no 0.858 0 10
1 30 LEU QB 49 yes 100.0 100.0 3.990 3.991 0.001 10 3 no 0.055 0 0
1 30 LEU QD 50 no 90.0 85.2 1.399 1.642 0.243 10 5 yes 1.049 1 6
1 31 SER QB 87 yes 75.0 87.7 0.228 0.260 0.032 3 0 no 0.333 0 0
1 32 LEU QB 58 no 70.0 28.6 0.060 0.210 0.150 9 5 yes 1.305 1 4
1 32 LEU QD 6 no 30.0 8.5 0.368 4.355 3.987 30 18 yes 2.054 17 80
1 33 LEU QB 31 no 100.0 100.0 2.248 2.248 0.000 13 5 no 0.065 0 0
1 33 LEU QD 7 yes 95.0 92.3 10.866 11.775 0.909 28 11 yes 1.358 1 3
1 34 GLN QE 36 no 90.0 68.4 0.930 1.359 0.429 12 7 no 0.002 0 0
1 34 GLN QG 41 no 100.0 100.0 0.691 0.691 0.000 11 5 no 0.002 0 0
1 36 GLU QB 32 yes 100.0 87.5 0.405 0.463 0.058 12 3 no 0.027 0 0
1 36 GLU QG 77 no 20.0 29.4 0.104 0.353 0.249 5 3 no 0.093 0 0
1 37 GLY QA 95 no 100.0 100.0 0.107 0.107 0.000 2 1 no 0.000 0 0
1 38 LEU QB 22 yes 100.0 100.0 2.178 2.178 0.000 15 8 no 0.035 0 0
1 38 LEU QD 9 yes 100.0 97.2 10.744 11.052 0.308 24 10 no 0.031 0 0
1 39 LEU QB 40 no 100.0 99.9 1.430 1.431 0.002 11 4 no 0.058 0 0
1 39 LEU QD 8 yes 100.0 99.6 10.447 10.487 0.040 28 13 no 0.108 0 0
1 40 MET QB 93 no 90.0 39.4 0.026 0.067 0.041 2 0 no 0.459 0 0
1 40 MET QG 72 no 85.0 76.3 0.042 0.054 0.013 5 0 no 0.548 0 2
1 41 SER QB 81 no 65.0 61.4 0.031 0.050 0.019 4 0 no 0.340 0 0
1 42 PRO QB 67 yes 100.0 100.0 1.008 1.009 0.000 6 4 no 0.036 0 0
1 42 PRO QD 63 no 100.0 100.0 0.026 0.026 0.000 7 4 no 0.179 0 0
1 42 PRO QG 59 yes 100.0 95.8 0.473 0.494 0.021 9 7 no 0.493 0 0
1 43 SER QB 46 yes 100.0 100.0 0.291 0.291 0.000 10 1 no 0.041 0 0
1 44 ASP QB 16 yes 100.0 99.9 0.369 0.369 0.000 17 5 no 0.048 0 0
1 45 LEU QB 56 no 80.0 84.4 0.571 0.676 0.105 9 3 no 0.565 0 1
1 45 LEU QD 24 yes 80.0 83.9 3.743 4.462 0.718 14 2 yes 1.609 6 12
1 46 TYR QB 71 no 100.0 100.0 0.108 0.108 0.000 5 0 no 0.000 0 0
1 48 PRO QB 70 no 100.0 98.6 0.340 0.345 0.005 5 0 no 0.131 0 0
1 48 PRO QD 69 no 100.0 100.0 0.068 0.068 0.000 5 0 no 0.000 0 0
1 48 PRO QG 92 no 100.0 100.0 0.506 0.506 0.000 2 0 no 0.000 0 0
1 50 SER QB 29 yes 95.0 95.9 0.649 0.677 0.028 13 3 no 0.521 0 1
1 51 TRP QB 30 yes 90.0 88.0 0.344 0.391 0.047 13 4 no 0.316 0 0
1 52 ASP QB 68 yes 100.0 100.0 0.687 0.687 0.000 5 0 no 0.008 0 0
1 53 PRO QB 89 yes 100.0 100.0 0.761 0.761 0.000 3 1 no 0.018 0 0
1 53 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QG 76 yes 100.0 99.9 0.676 0.677 0.000 5 2 no 0.094 0 0
1 54 ILE QG 26 no 100.0 89.5 5.771 6.448 0.677 14 6 no 0.008 0 0
1 58 LEU QB 20 no 100.0 100.0 2.763 2.763 0.000 15 4 no 0.033 0 0
1 58 LEU QD 2 yes 100.0 92.1 21.744 23.605 1.861 38 17 yes 1.820 23 27
1 59 SER QB 55 no 90.0 99.0 0.290 0.293 0.003 9 2 no 0.223 0 0
1 60 GLN QE 73 yes 100.0 100.0 0.125 0.125 0.000 5 1 no 0.000 0 0
1 60 GLN QG 38 no 90.0 78.3 1.152 1.471 0.319 11 2 yes 1.489 2 5
1 61 ARG QB 39 yes 100.0 100.0 0.730 0.730 0.000 11 4 no 0.032 0 0
1 61 ARG QD 13 no 65.0 32.9 0.455 1.383 0.929 19 11 yes 2.019 4 5
1 63 MET QB 90 no 100.0 100.0 0.503 0.503 0.000 2 0 no 0.000 0 0
1 63 MET QG 44 no 70.0 100.0 0.148 0.148 0.000 10 0 no 0.001 0 0
1 64 ILE QG 28 no 85.0 96.1 0.888 0.923 0.036 13 3 no 0.074 0 0
1 65 LEU QB 54 yes 100.0 99.9 0.179 0.179 0.000 9 2 no 0.054 0 0
1 65 LEU QD 34 no 60.0 34.7 1.367 3.934 2.567 12 6 yes 2.550 9 20
1 66 GLY QA 98 yes 100.0 100.0 0.326 0.326 0.000 1 0 no 0.000 0 0
1 67 LYS QB 84 no 5.0 3.4 0.000 0.002 0.002 4 1 no 0.112 0 0
1 67 LYS QE 66 no 30.0 23.3 0.017 0.075 0.057 6 4 no 0.000 0 0
1 68 SER QB 57 no 55.0 2.8 0.051 1.831 1.780 9 4 yes 1.063 1 7
1 69 GLY QA 80 no 100.0 99.9 0.804 0.804 0.001 4 0 no 0.085 0 0
1 70 GLU QB 42 yes 80.0 44.1 0.322 0.731 0.408 11 6 no 0.858 0 7
1 70 GLU QG 75 no 35.0 40.9 0.229 0.561 0.331 5 2 no 0.574 0 1
1 71 LEU QB 61 no 40.0 54.7 0.390 0.713 0.323 8 5 no 0.284 0 0
1 71 LEU QD 4 no 60.0 30.0 4.579 15.278 10.700 31 10 yes 2.233 63 118
1 75 GLY QA 78 no 100.0 90.2 3.143 3.483 0.340 5 4 no 0.443 0 0
1 76 LEU QB 27 yes 100.0 99.9 3.241 3.243 0.003 14 7 no 0.104 0 0
1 76 LEU QD 3 yes 100.0 98.7 13.033 13.204 0.171 32 13 no 0.193 0 0
1 77 VAL QG 10 no 100.0 100.0 13.208 13.211 0.002 23 4 no 0.083 0 0
1 78 LEU QB 19 no 90.0 92.4 0.600 0.650 0.050 16 8 no 0.602 0 2
1 78 LEU QD 1 no 65.0 39.1 1.609 4.113 2.504 44 16 yes 1.977 25 56
1 79 GLY QA 48 no 100.0 100.0 4.064 4.064 0.000 10 3 no 0.046 0 0
1 81 LEU QB 47 no 100.0 89.5 2.724 3.045 0.321 10 3 no 0.084 0 0
1 81 LEU QD 5 yes 90.0 84.1 8.818 10.484 1.666 30 4 yes 1.398 4 13
1 82 LYS QB 51 no 75.0 60.5 0.091 0.150 0.059 10 6 no 0.538 0 2
1 82 LYS QE 21 yes 80.0 93.0 0.944 1.016 0.071 15 7 no 0.538 0 1
1 85 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 ARG QD 43 no 75.0 49.0 0.207 0.422 0.215 10 0 yes 1.267 2 3
1 85 ARG QG 96 no 40.0 71.1 0.333 0.469 0.136 1 0 no 0.906 0 5
1 86 GLU QB 79 no 80.0 99.7 0.201 0.202 0.001 4 0 no 0.061 0 0
1 86 GLU QG 86 no 75.0 89.2 0.119 0.134 0.014 3 0 no 0.399 0 0
1 87 GLU QB 85 no 50.0 32.7 0.020 0.063 0.042 3 0 no 0.512 0 2
stop_
save_
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