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 |
|
|
392612 |
1q2i   |
5911 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q2i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 24.2
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 56.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 111.176
_Stereo_assign_list.Total_e_high_states 334.013
_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 PRO QB 51 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.053 0 0
1 1 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 1 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 PRO QD 46 yes 100.0 99.9 0.331 0.331 0.000 5 4 no 0.053 0 0
1 2 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 3 LEU QB 40 no 55.0 40.7 0.038 0.094 0.055 6 1 no 0.358 0 0
1 3 LEU QD 45 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.001 0 0
1 4 SER QB 29 no 50.0 6.0 0.050 0.827 0.777 9 0 yes 0.819 0 20
1 5 GLN QB 14 no 80.0 18.5 0.019 0.101 0.082 14 4 no 0.461 0 0
1 5 GLN QG 19 no 55.0 33.4 0.255 0.764 0.509 12 4 yes 1.162 4 16
1 6 GLU QB 48 no 60.0 49.8 0.199 0.399 0.200 4 2 no 0.622 0 6
1 6 GLU QG 42 no 15.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 8 PHE QB 26 no 100.0 52.0 0.705 1.356 0.651 10 2 yes 0.970 0 22
1 8 PHE QD 6 no 100.0 98.7 103.157 104.551 1.393 18 6 yes 0.687 0 59
1 8 PHE QE 57 no 100.0 99.2 14.790 14.917 0.126 2 2 no 0.255 0 0
1 9 SER QB 16 yes 90.0 78.4 0.140 0.178 0.038 12 0 no 0.333 0 0
1 10 ASP QB 23 no 40.0 1.7 0.002 0.091 0.089 10 0 no 0.612 0 3
1 11 LEU QB 10 no 100.0 35.9 12.757 35.500 22.743 15 0 yes 2.693 100 100
1 11 LEU QD 5 yes 100.0 98.1 1.638 1.669 0.031 18 2 no 0.469 0 0
1 12 TRP QB 3 no 100.0 57.3 2.074 3.619 1.544 22 0 yes 0.956 0 40
1 13 LYS QB 9 no 70.0 8.5 1.090 12.863 11.773 16 4 yes 1.956 107 176
1 13 LYS QE 56 no 45.0 8.0 0.167 2.096 1.929 2 2 yes 0.892 0 19
1 13 LYS QG 35 no 65.0 7.2 0.011 0.148 0.138 7 0 no 0.490 0 0
1 14 LEU QB 30 yes 100.0 35.2 5.267 14.981 9.714 9 2 yes 3.051 21 40
1 14 LEU QD 1 no 100.0 47.9 3.991 8.329 4.338 29 4 yes 1.806 20 92
1 15 LEU QB 17 no 65.0 37.6 0.772 2.052 1.280 12 1 yes 1.335 7 27
1 15 LEU QD 15 no 70.0 46.9 1.648 3.514 1.867 13 1 yes 2.467 14 66
1 16 LYS QB 20 no 70.0 33.6 5.941 17.673 11.732 11 2 yes 3.319 59 99
1 16 LYS QD 36 yes 80.0 82.1 8.480 10.332 1.852 7 1 yes 1.548 14 32
1 16 LYS QE 53 no 90.0 65.0 2.753 4.234 1.481 2 0 yes 1.713 10 38
1 16 LYS QG 27 no 80.0 10.1 0.032 0.315 0.283 10 3 yes 0.537 0 10
1 17 LYS QB 13 yes 100.0 34.9 5.586 15.992 10.407 14 4 yes 2.352 65 79
1 17 LYS QE 60 no 65.0 7.4 0.053 0.715 0.662 1 1 yes 1.103 3 7
1 17 LYS QG 21 yes 80.0 12.3 0.500 4.065 3.564 11 3 yes 1.991 20 20
1 18 TRP QB 2 yes 90.0 4.6 0.165 3.587 3.423 23 0 yes 0.996 0 82
1 19 LYS QB 44 no 75.0 78.7 0.130 0.166 0.035 5 0 no 0.495 0 0
1 19 LYS QG 47 no 60.0 17.7 0.026 0.148 0.122 4 0 no 0.712 0 5
1 20 MET QB 32 yes 75.0 26.1 0.127 0.488 0.361 8 0 yes 1.829 2 5
1 20 MET QG 39 no 60.0 2.2 0.002 0.094 0.092 6 0 no 0.495 0 0
1 21 ARG QB 7 no 60.0 23.7 0.449 1.895 1.445 18 7 yes 1.056 16 25
1 21 ARG QD 34 no 70.0 59.6 0.154 0.259 0.105 8 5 yes 0.735 0 10
1 21 ARG QG 12 no 55.0 7.7 0.454 5.867 5.413 14 4 yes 1.439 45 116
1 22 ARG QB 4 no 75.0 43.0 1.844 4.285 2.441 21 4 yes 1.718 6 67
1 22 ARG QD 28 no 40.0 39.9 0.066 0.165 0.099 10 6 no 0.810 0 4
1 22 ARG QG 38 no 70.0 7.4 0.014 0.185 0.171 7 2 no 0.715 0 7
1 23 ASN QB 18 yes 95.0 60.1 2.436 4.057 1.620 12 2 yes 1.269 6 30
1 23 ASN QD 55 yes 100.0 100.0 0.236 0.236 0.000 2 2 no 0.000 0 0
1 24 GLN QB 33 no 100.0 67.6 1.313 1.943 0.630 8 2 yes 1.187 1 15
1 24 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 GLN QG 43 no 50.0 11.5 0.068 0.588 0.520 6 4 yes 1.327 2 14
1 25 PHE QB 11 no 70.0 10.3 0.042 0.411 0.369 14 4 yes 0.508 0 14
1 25 PHE QD 22 no 100.0 95.6 14.288 14.941 0.653 11 5 no 0.656 0 8
1 25 PHE QE 50 no 100.0 98.6 22.140 22.449 0.309 3 1 yes 1.165 2 4
1 26 TRP QB 8 yes 75.0 17.1 0.164 0.955 0.791 16 0 yes 0.916 0 20
1 27 VAL QG 25 no 75.0 58.2 1.830 3.146 1.316 10 1 yes 1.433 9 15
1 28 LYS QB 24 yes 90.0 69.6 2.605 3.742 1.137 10 1 yes 1.661 9 16
1 28 LYS QE 58 yes 80.0 48.6 0.284 0.585 0.300 1 0 yes 1.357 2 6
1 29 VAL QG 31 yes 95.0 84.6 1.300 1.537 0.237 8 0 yes 1.342 1 5
1 30 GLN QB 37 no 90.0 71.9 0.009 0.012 0.003 7 2 no 0.234 0 0
1 30 GLN QG 41 no 70.0 43.3 0.247 0.570 0.323 6 2 no 0.862 0 24
1 31 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
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