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 |
|
|
609682 |
2n7c   |
25800 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 12.1
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 56.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 63.025
_Stereo_assign_list.Total_e_high_states 143.191
_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 5 VAL QG 66 no 55.0 74.9 0.488 0.651 0.163 1 0 yes 2.321 3 3
1 6 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLU QB 20 no 65.0 74.8 0.551 0.736 0.185 7 0 yes 2.042 5 8
1 10 VAL QG 19 yes 80.0 73.6 3.034 4.121 1.087 7 0 yes 1.923 8 14
1 11 SER QB 33 no 45.0 17.2 0.116 0.676 0.560 5 0 yes 1.583 6 10
1 12 ARG QG 46 no 15.0 14.6 0.003 0.020 0.017 3 0 no 0.488 0 0
1 13 ILE QG 45 no 50.0 9.3 0.143 1.529 1.387 3 0 yes 2.042 11 21
1 15 VAL QG 21 no 65.0 31.8 0.205 0.644 0.439 7 1 yes 1.351 8 8
1 16 GLY QA 48 no 95.0 40.6 0.583 1.434 0.851 3 1 no 0.670 0 8
1 18 LEU QB 49 yes 90.0 57.4 1.105 1.925 0.820 3 3 no 0.596 0 3
1 18 LEU QD 32 no 90.0 15.0 0.077 0.518 0.441 5 0 yes 1.166 1 14
1 19 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 PRO QD 56 no 100.0 89.4 0.082 0.091 0.010 2 2 no 0.596 0 3
1 21 HIS QB 62 no 90.0 81.7 0.049 0.060 0.011 1 0 no 0.347 0 0
1 22 VAL QG 15 no 70.0 50.7 6.219 12.257 6.038 8 3 yes 2.768 21 41
1 23 SER QB 18 no 25.0 11.2 0.004 0.032 0.028 7 0 no 0.413 0 0
1 25 ARG QB 23 no 30.0 2.7 0.001 0.022 0.021 6 0 no 0.357 0 0
1 26 ASP QB 5 no 85.0 22.3 0.905 4.061 3.156 14 2 yes 1.871 9 32
1 27 VAL QG 2 no 70.0 62.4 2.983 4.782 1.798 22 5 yes 2.825 29 69
1 28 GLU QB 4 no 95.0 42.2 2.180 5.171 2.991 14 2 yes 2.838 10 27
1 29 ASN QB 40 no 45.0 99.6 0.361 0.362 0.001 4 0 no 0.111 0 0
1 31 PHE QB 39 no 100.0 83.4 0.986 1.182 0.196 4 0 yes 1.134 1 4
1 32 ARG QB 31 no 30.0 7.1 0.002 0.031 0.029 5 0 no 0.533 0 1
1 32 ARG QG 26 no 65.0 34.0 2.189 6.438 4.250 6 1 yes 2.300 21 30
1 33 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QG 22 no 85.0 13.9 0.063 0.453 0.390 6 0 yes 1.210 3 14
1 34 TYR QB 30 no 85.0 42.4 0.023 0.054 0.031 5 0 no 0.764 0 2
1 35 GLY QA 53 yes 100.0 35.5 0.228 0.643 0.415 2 0 yes 1.212 4 9
1 36 ASN QB 25 yes 80.0 66.3 1.027 1.551 0.523 6 1 yes 1.290 3 4
1 38 LEU QD 7 no 40.0 48.4 0.452 0.932 0.481 12 3 yes 1.164 2 12
1 39 LYS QB 47 no 85.0 48.5 1.752 3.612 1.861 3 1 yes 2.529 10 16
1 40 CYS QB 14 no 80.0 63.7 0.862 1.354 0.491 8 1 yes 1.115 2 5
1 41 ASP QB 9 no 100.0 78.0 10.347 13.263 2.916 10 2 yes 3.266 22 31
1 42 VAL QG 1 no 60.0 50.4 5.110 10.142 5.033 27 0 yes 3.371 55 117
1 43 LYS QB 17 no 95.0 100.0 0.694 0.694 0.000 7 0 no 0.074 0 0
1 44 LYS QB 16 no 95.0 93.0 1.977 2.126 0.149 7 0 yes 1.376 1 2
1 46 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 11 no 90.0 33.8 1.415 4.186 2.770 9 2 yes 2.663 19 31
1 55 GLU QG 51 no 80.0 25.2 0.013 0.053 0.040 2 0 no 0.582 0 2
1 56 PHE QB 61 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.041 0 0
1 57 GLU QG 12 no 50.0 8.7 0.171 1.963 1.792 9 5 yes 1.842 5 10
1 58 ASP QB 24 no 55.0 44.8 0.863 1.927 1.064 6 1 yes 1.232 2 18
1 61 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASP QB 43 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 LYS QD 6 no 100.0 79.9 14.687 18.372 3.685 12 2 yes 2.877 14 39
1 68 GLU QG 3 yes 95.0 53.9 2.835 5.264 2.428 15 2 yes 2.061 17 40
1 70 ASP QB 10 no 90.0 21.2 1.834 8.638 6.803 9 2 yes 2.685 46 64
1 72 CYS QB 35 yes 100.0 82.7 2.196 2.655 0.459 5 1 yes 1.812 2 3
1 73 ASP QB 42 no 100.0 21.1 0.004 0.020 0.016 3 0 no 0.375 0 0
1 75 GLU QG 29 no 65.0 60.5 0.544 0.899 0.356 5 0 yes 1.156 1 8
1 76 GLY QA 55 no 90.0 71.9 0.905 1.258 0.354 2 1 yes 1.476 1 3
1 77 ASN QB 13 yes 95.0 81.6 1.141 1.398 0.258 8 1 yes 1.305 1 4
1 78 LYS QB 28 no 95.0 89.6 0.004 0.004 0.000 5 0 no 0.213 0 0
1 79 LEU QD 60 no 70.0 100.0 0.122 0.122 0.000 1 0 no 0.000 0 0
1 80 ARG QD 37 no 95.0 40.7 0.059 0.146 0.086 4 0 no 0.760 0 3
1 81 VAL QG 8 yes 80.0 74.5 1.839 2.469 0.630 11 2 yes 1.086 1 14
1 82 GLU QB 34 no 90.0 59.2 3.864 6.523 2.659 5 1 yes 2.152 2 7
1 82 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 85 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASN QB 41 no 30.0 53.4 0.001 0.003 0.001 3 0 no 0.126 0 0
1 88 ARG QB 36 no 70.0 61.4 0.209 0.341 0.132 4 0 yes 1.316 1 3
2 4 U Q5' 59 no 25.0 48.1 0.022 0.046 0.024 1 0 no 0.516 0 1
2 5 C Q5' 58 no 50.0 63.8 0.258 0.405 0.147 1 0 yes 1.655 1 1
2 6 A Q5' 57 no 70.0 48.2 2.377 4.931 2.553 1 0 yes 2.868 11 18
stop_
save_
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