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 |
|
|
654373 |
6w9n   |
30736 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6w9n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 24.4
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 32.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.607
_Stereo_assign_list.Total_e_high_states 253.489
_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 ASN QB 82 no 30.0 36.2 0.065 0.179 0.114 2 0 no 0.545 0 3
1 5 ARG QB 68 yes 75.0 58.8 0.872 1.482 0.610 7 2 yes 1.244 5 10
1 5 ARG QD 80 no 60.0 18.2 0.157 0.862 0.705 4 3 yes 1.358 2 4
1 5 ARG QG 73 no 35.0 55.7 0.047 0.084 0.037 6 2 no 0.574 0 1
1 6 SER QB 71 no 85.0 60.0 1.311 2.186 0.875 6 1 yes 2.745 6 10
1 9 ASP QB 79 no 80.0 49.2 0.188 0.382 0.194 4 0 yes 1.257 2 4
1 10 HIS QB 56 no 35.0 36.9 0.297 0.806 0.509 9 0 yes 1.624 7 11
1 12 VAL QG 25 no 30.0 30.3 1.118 3.693 2.576 17 1 yes 2.133 18 25
1 13 LYS QB 67 no 70.0 11.9 0.032 0.270 0.238 7 1 no 0.594 0 8
1 13 LYS QG 75 no 40.0 67.6 0.053 0.078 0.025 5 1 no 0.407 0 0
1 14 ASP QB 61 no 75.0 34.3 0.298 0.869 0.570 8 1 no 0.417 0 0
1 15 GLU QB 55 no 70.0 59.2 0.667 1.128 0.461 9 0 yes 1.211 7 25
1 19 SER QB 19 no 70.0 84.1 1.973 2.346 0.374 20 2 yes 1.138 1 10
1 20 CYS QB 4 yes 100.0 99.0 5.537 5.591 0.054 37 9 no 0.487 0 0
1 21 SER QB 28 no 95.0 83.0 0.044 0.053 0.009 17 6 no 0.326 0 0
1 22 GLY QA 57 no 100.0 99.7 5.784 5.799 0.015 9 2 no 0.146 0 0
1 23 CYS QB 50 no 100.0 100.0 0.116 0.116 0.000 10 2 no 0.000 0 0
1 24 SER QB 74 no 80.0 69.5 0.747 1.075 0.328 5 1 no 0.939 0 4
1 25 VAL QG 1 yes 100.0 97.8 29.206 29.854 0.647 49 17 yes 1.311 7 9
1 27 PHE QB 12 yes 100.0 88.2 3.459 3.920 0.461 22 6 no 0.123 0 0
1 28 SER QB 35 no 55.0 4.2 0.207 4.916 4.709 14 3 yes 1.692 20 37
1 29 LEU QB 40 no 100.0 93.6 0.081 0.086 0.006 13 3 no 0.397 0 0
1 29 LEU QD 42 yes 85.0 78.5 3.440 4.380 0.940 13 5 yes 1.094 2 6
1 31 GLU QB 38 yes 100.0 100.0 0.885 0.885 0.000 14 5 no 0.033 0 0
1 31 GLU QG 18 no 85.0 76.2 3.432 4.504 1.072 21 8 yes 1.638 6 15
1 32 ARG QB 72 no 100.0 89.3 0.611 0.685 0.073 6 2 no 0.050 0 0
1 32 ARG QG 48 no 75.0 45.1 0.046 0.103 0.056 10 1 no 0.482 0 0
1 33 ARG QB 11 no 100.0 83.3 2.040 2.450 0.410 22 6 yes 1.661 3 3
1 33 ARG QD 30 yes 100.0 98.5 1.837 1.866 0.029 16 7 no 0.245 0 0
1 33 ARG QG 29 no 100.0 99.3 0.485 0.489 0.003 16 7 no 0.074 0 0
1 35 HIS QB 60 yes 75.0 31.5 0.235 0.746 0.511 9 4 no 0.930 0 3
1 36 CYS QB 6 no 100.0 99.2 4.117 4.150 0.034 29 4 no 0.183 0 0
1 37 ARG QD 10 yes 100.0 82.8 6.183 7.468 1.285 23 5 yes 1.202 3 4
1 38 ASN QB 17 yes 100.0 64.3 2.619 4.072 1.453 21 8 no 0.138 0 0
1 39 CYS QB 59 no 50.0 75.6 0.373 0.493 0.120 9 3 no 0.405 0 0
1 40 GLY QA 76 yes 100.0 86.7 0.503 0.580 0.077 5 2 no 0.405 0 0
1 41 GLN QB 15 no 100.0 93.8 0.462 0.493 0.031 21 6 no 0.318 0 0
1 41 GLN QG 27 yes 100.0 99.8 0.579 0.580 0.001 17 6 no 0.080 0 0
1 42 LEU QB 9 no 100.0 99.5 4.750 4.773 0.023 25 7 no 0.184 0 0
1 42 LEU QD 3 no 75.0 67.4 9.408 13.955 4.547 43 14 yes 1.657 30 53
1 43 PHE QB 16 yes 100.0 85.8 3.664 4.270 0.606 21 7 no 0.476 0 0
1 44 CYS QB 5 no 100.0 99.9 7.424 7.431 0.007 31 13 no 0.099 0 0
1 45 GLN QB 53 no 100.0 100.0 0.173 0.173 0.000 10 4 no 0.000 0 0
1 45 GLN QG 37 no 95.0 98.9 1.051 1.062 0.011 14 5 no 0.290 0 0
1 46 LYS QB 26 no 100.0 100.0 1.529 1.529 0.000 17 6 no 0.014 0 0
1 46 LYS QG 41 no 45.0 23.9 0.200 0.839 0.639 13 5 yes 1.174 5 13
1 47 CYS QB 23 no 100.0 87.3 0.075 0.086 0.011 18 4 no 0.136 0 0
1 48 SER QB 58 no 60.0 12.5 0.115 0.921 0.806 9 3 yes 0.761 0 12
1 49 ARG QD 63 no 65.0 31.2 0.289 0.928 0.638 8 2 no 0.454 0 0
1 49 ARG QG 31 no 100.0 99.2 4.524 4.561 0.037 15 1 no 0.229 0 0
1 50 PHE QB 34 no 100.0 97.9 0.352 0.360 0.008 14 2 no 0.150 0 0
1 51 GLN QB 81 no 90.0 90.5 2.031 2.244 0.213 3 0 yes 1.474 2 2
1 51 GLN QG 49 no 50.0 53.0 0.362 0.683 0.321 10 2 yes 1.415 8 10
1 52 SER QB 24 no 95.0 89.6 1.778 1.985 0.207 18 6 no 0.872 0 5
1 54 ILE QG 21 yes 100.0 97.9 3.798 3.879 0.081 20 6 yes 1.177 1 1
1 55 LYS QG 66 yes 95.0 99.6 0.147 0.148 0.001 7 0 no 0.111 0 0
1 56 ARG QB 52 no 35.0 75.6 0.511 0.676 0.165 10 3 no 0.083 0 0
1 56 ARG QD 54 no 60.0 37.2 0.516 1.384 0.869 10 5 yes 1.377 9 15
1 57 LEU QB 36 yes 90.0 98.2 0.243 0.248 0.004 14 4 no 0.175 0 0
1 57 LEU QD 14 no 45.0 34.4 1.025 2.979 1.954 21 6 yes 1.357 16 40
1 58 LYS QB 45 no 95.0 92.7 0.736 0.795 0.058 11 2 no 0.918 0 2
1 59 ILE QG 39 no 100.0 97.9 2.704 2.762 0.058 13 3 no 0.918 0 2
1 60 SER QB 65 no 65.0 36.7 0.226 0.615 0.389 7 0 yes 0.771 0 24
1 62 PRO QB 46 no 100.0 99.1 0.144 0.145 0.001 11 3 no 0.116 0 0
1 62 PRO QD 47 no 100.0 98.5 1.858 1.887 0.029 11 6 no 0.274 0 0
1 62 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 63 VAL QG 22 no 100.0 99.9 3.503 3.505 0.002 19 4 no 0.110 0 0
1 64 ARG QB 44 yes 90.0 83.7 0.836 0.999 0.163 11 2 yes 1.002 1 3
1 65 VAL QG 2 no 100.0 99.9 39.228 39.263 0.036 48 16 no 0.676 0 1
1 66 CYS QB 13 no 100.0 92.0 6.089 6.619 0.529 21 6 yes 0.970 0 12
1 67 GLN QG 33 no 95.0 59.9 0.079 0.131 0.053 14 1 no 0.889 0 1
1 68 ASN QB 62 no 90.0 95.5 1.197 1.253 0.057 8 2 no 0.754 0 2
1 69 CYS QB 8 no 100.0 99.9 6.145 6.151 0.006 26 9 no 0.137 0 0
1 70 TYR QB 20 no 100.0 100.0 0.354 0.354 0.000 20 3 no 0.002 0 0
1 71 TYR QB 32 yes 100.0 98.1 2.726 2.777 0.051 14 1 no 0.889 0 1
1 73 LEU QB 43 no 100.0 100.0 0.642 0.642 0.000 12 4 no 0.031 0 0
1 73 LEU QD 7 no 100.0 92.7 26.302 28.379 2.077 27 11 yes 1.597 9 12
1 74 GLN QB 69 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.092 0 0
1 75 HIS QB 64 no 35.0 37.3 0.032 0.087 0.054 7 0 no 0.868 0 1
1 76 GLU QB 77 yes 100.0 100.0 0.341 0.341 0.000 5 3 no 0.000 0 0
1 76 GLU QG 51 yes 75.0 86.8 1.489 1.715 0.226 10 3 yes 1.066 2 5
1 77 ARG QB 70 no 40.0 76.6 0.182 0.238 0.056 6 1 no 0.051 0 0
stop_
save_
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