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 |
|
|
608688 |
2n99   |
25887 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n99
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 29.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 155.339
_Stereo_assign_list.Total_e_high_states 249.218
_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 MET QG 69 no 40.0 15.5 0.019 0.125 0.105 1 0 no 0.985 0 3
1 2 ILE QG 25 no 100.0 99.5 1.212 1.217 0.006 5 0 no 0.135 0 0
1 4 CYS QB 39 no 100.0 100.0 0.083 0.083 0.000 4 0 no 0.645 0 2
1 6 GLN QB 38 no 75.0 1.6 0.018 1.098 1.080 4 0 yes 1.284 9 20
1 6 GLN QE 6 no 100.0 99.7 2.276 2.283 0.007 11 5 no 0.134 0 0
1 6 GLN QG 37 yes 95.0 33.7 7.024 20.844 13.819 4 0 yes 4.398 24 26
1 7 CYS QB 63 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 11 GLY QA 51 no 85.0 64.1 0.416 0.649 0.233 3 3 no 0.047 0 0
1 12 GLY QA 42 yes 100.0 39.7 5.231 13.180 7.949 4 2 yes 2.996 20 20
1 13 CYS QB 49 yes 75.0 98.9 0.279 0.282 0.003 3 0 no 0.185 0 0
1 14 SER QB 36 no 20.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 15 HIS QB 48 no 80.0 99.9 0.272 0.272 0.000 3 0 no 0.048 0 0
1 17 SER QB 7 no 75.0 61.8 0.093 0.151 0.057 10 4 no 0.617 0 2
1 18 ARG QB 35 no 55.0 27.6 0.109 0.396 0.287 4 0 yes 0.800 0 11
1 18 ARG QG 47 no 65.0 13.7 1.640 11.959 10.318 3 0 yes 4.138 20 26
1 19 CYS QB 34 no 100.0 100.0 0.037 0.037 0.000 4 0 no 0.000 0 0
1 20 LEU QB 15 no 100.0 19.6 1.929 9.856 7.927 6 0 yes 3.084 20 20
1 20 LEU QD 11 no 100.0 98.2 2.006 2.044 0.038 7 0 no 0.211 0 0
1 22 ASP QB 14 no 45.0 2.8 0.000 0.013 0.013 6 0 no 0.193 0 0
1 23 SER QB 8 no 35.0 68.8 0.193 0.280 0.087 9 0 yes 1.516 2 3
1 25 HIS QB 24 no 100.0 100.0 0.086 0.086 0.000 5 0 no 0.000 0 0
1 27 VAL QG 5 no 100.0 99.6 7.607 7.634 0.027 11 4 no 0.221 0 0
1 32 ARG QB 33 no 60.0 27.2 0.005 0.019 0.014 4 0 no 0.428 0 0
1 32 ARG QG 32 no 50.0 27.4 0.015 0.055 0.040 4 0 no 0.406 0 0
1 33 VAL QG 23 no 90.0 42.2 5.281 12.513 7.232 5 0 yes 3.990 26 35
1 34 LEU QD 31 no 80.0 8.1 0.002 0.029 0.027 4 0 no 0.378 0 0
1 35 SER QB 22 yes 75.0 78.0 0.381 0.489 0.108 5 0 no 0.712 0 4
1 36 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 GLU QB 30 no 60.0 42.5 0.055 0.129 0.074 4 0 no 0.599 0 2
1 39 ASP QB 21 no 80.0 31.1 0.009 0.028 0.019 5 0 no 0.381 0 0
1 40 LEU QB 62 no 40.0 12.0 0.045 0.378 0.333 2 0 yes 1.017 3 13
1 40 LEU QD 10 no 75.0 30.2 4.737 15.701 10.965 9 4 yes 4.109 29 47
1 41 PRO QB 40 yes 95.0 65.1 1.152 1.770 0.619 4 1 no 0.083 0 0
1 41 PRO QD 50 no 65.0 96.7 1.168 1.208 0.040 3 1 no 0.000 0 0
1 42 LEU QB 9 no 100.0 51.6 1.022 1.982 0.960 9 4 yes 1.318 9 19
1 42 LEU QD 3 no 100.0 99.8 3.909 3.916 0.008 13 4 no 0.242 0 0
1 43 VAL QG 2 no 100.0 92.5 8.975 9.699 0.724 18 3 no 0.250 0 0
1 45 LYS QB 12 yes 100.0 57.2 8.744 15.300 6.556 7 3 yes 3.004 20 20
1 45 LYS QG 46 no 85.0 85.0 0.054 0.063 0.009 3 0 no 0.698 0 2
1 47 CYS QB 20 no 75.0 32.5 0.056 0.173 0.117 5 0 no 0.555 0 1
1 48 HIS QB 16 yes 100.0 5.2 0.557 10.763 10.206 6 2 yes 3.226 20 20
1 49 ILE QG 45 yes 85.0 61.7 0.354 0.574 0.220 3 0 yes 1.396 2 3
1 50 GLY QA 61 no 85.0 55.1 0.007 0.013 0.006 2 0 no 0.217 0 0
1 51 CYS QB 60 no 40.0 15.9 0.001 0.006 0.005 2 0 no 0.290 0 0
1 52 PRO QD 41 no 100.0 96.2 0.004 0.004 0.000 4 2 no 0.157 0 0
1 52 PRO QG 67 yes 100.0 98.4 0.347 0.353 0.006 1 0 no 0.213 0 0
1 53 ASP QB 44 no 70.0 27.5 0.039 0.142 0.103 3 0 no 0.811 0 7
1 54 ILE QG 59 no 60.0 29.7 0.016 0.053 0.037 2 0 no 0.555 0 3
1 55 PRO QB 66 yes 100.0 100.0 0.176 0.176 0.000 1 0 no 0.000 0 0
1 55 PRO QG 58 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.098 0 0
1 57 LEU QB 57 no 80.0 50.7 0.021 0.041 0.020 2 0 no 0.376 0 0
1 57 LEU QD 56 no 55.0 34.1 0.300 0.879 0.579 2 0 yes 1.700 6 10
1 59 LEU QB 29 no 50.0 29.5 0.018 0.060 0.043 4 0 no 0.477 0 0
1 59 LEU QD 19 no 50.0 6.3 1.789 28.379 26.590 5 0 yes 4.830 58 63
1 60 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QG 65 no 100.0 98.9 0.058 0.058 0.001 1 0 yes 1.078 1 1
1 62 TYR QB 54 no 90.0 48.7 0.009 0.018 0.009 2 0 no 0.384 0 0
1 65 ILE QG 53 no 90.0 38.9 5.893 15.150 9.256 2 0 yes 4.169 20 20
1 67 CYS QB 43 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.014 0 0
1 68 CYS QB 28 no 95.0 99.8 0.054 0.054 0.000 4 0 no 0.044 0 0
1 69 GLN QB 27 no 95.0 97.8 0.023 0.023 0.001 4 0 no 0.178 0 0
1 69 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 SER QB 13 yes 85.0 82.6 0.108 0.130 0.023 6 0 no 0.430 0 0
1 72 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 LEU QD 1 no 100.0 28.4 15.057 52.930 37.873 19 4 yes 6.276 20 20
1 73 CYS QB 18 no 100.0 96.5 0.213 0.221 0.008 5 0 no 0.122 0 0
1 74 ASN QB 26 yes 100.0 81.6 2.155 2.642 0.487 4 0 yes 0.951 0 17
1 74 ASN QD 4 no 100.0 94.4 0.523 0.554 0.031 11 4 no 0.134 0 0
1 76 ASP QB 52 no 35.0 27.9 0.014 0.050 0.036 2 0 no 0.401 0 0
stop_
save_
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