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 |
|
|
478372 |
2kya   |
16943 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kya
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 10.7
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 17.9
_Stereo_assign_list.Model_count 14
_Stereo_assign_list.Total_e_low_states 6.405
_Stereo_assign_list.Total_e_high_states 29.895
_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 QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 ASN QB 24 no 85.7 90.7 0.003 0.003 0.000 7 2 no 0.199 0 0
1 2 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 3 LYS QB 35 no 64.3 44.6 0.084 0.188 0.104 4 1 no 0.697 0 3
1 3 LYS QG 38 no 57.1 32.3 0.017 0.052 0.035 4 3 no 0.571 0 1
1 4 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 4 LYS QD 52 no 35.7 82.8 0.006 0.008 0.001 2 1 no 0.314 0 0
1 4 LYS QG 39 no 78.6 87.5 0.010 0.011 0.001 4 4 no 0.096 0 0
1 5 ASN QB 23 no 28.6 60.9 0.009 0.015 0.006 7 2 no 0.258 0 0
1 5 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 ILE QG 30 no 21.4 85.8 0.004 0.005 0.001 6 2 no 0.096 0 0
1 7 LEU QB 31 no 100.0 98.3 1.264 1.286 0.021 6 3 no 0.006 0 0
1 7 LEU QD 33 no 50.0 88.9 1.926 2.165 0.239 5 3 yes 1.886 7 14
1 8 PRO QB 17 yes 78.6 79.1 0.183 0.232 0.048 9 6 no 0.479 0 0
1 8 PRO QD 1 no 100.0 75.0 0.412 0.549 0.137 17 12 no 0.479 0 0
1 8 PRO QG 12 no 71.4 22.6 0.014 0.060 0.047 10 8 no 0.212 0 0
1 9 GLN QB 26 no 100.0 74.5 0.043 0.058 0.015 7 3 no 0.000 0 0
1 9 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QG 49 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.494 0 0
1 10 GLN QB 10 no 100.0 54.3 2.382 4.384 2.002 10 5 yes 2.223 7 7
1 10 GLN QG 48 no 100.0 57.0 0.003 0.005 0.002 2 0 no 0.189 0 0
1 11 GLY QA 7 no 100.0 49.1 0.014 0.028 0.014 12 4 no 0.140 0 0
1 12 GLN QB 15 no 100.0 59.2 0.062 0.105 0.043 9 4 no 0.216 0 0
1 12 GLN QG 44 no 64.3 41.8 0.246 0.588 0.342 3 1 yes 0.941 0 9
1 13 PRO QB 21 no 100.0 100.0 0.449 0.449 0.000 8 3 no 0.028 0 0
1 13 PRO QD 4 yes 100.0 79.8 4.316 5.408 1.092 14 10 yes 1.022 1 2
1 13 PRO QG 27 no 85.7 87.0 0.052 0.060 0.008 7 6 no 0.299 0 0
1 14 VAL QG 14 yes 92.9 98.7 1.199 1.214 0.015 9 2 no 0.405 0 0
1 15 ILE QG 18 no 92.9 91.5 0.080 0.087 0.007 8 1 no 0.433 0 0
1 16 ARG QB 32 no 64.3 10.6 0.034 0.319 0.285 5 0 yes 0.567 0 7
1 16 ARG QD 47 yes 78.6 49.3 0.215 0.435 0.221 2 0 yes 1.013 2 3
1 16 ARG QG 9 no 64.3 55.6 0.499 0.897 0.399 10 1 no 0.959 0 5
1 17 LEU QB 3 no 42.9 63.1 0.024 0.039 0.014 14 8 no 0.312 0 0
1 17 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 20 GLY QA 20 no 100.0 95.5 1.090 1.141 0.051 8 2 no 0.204 0 0
1 21 GLN QB 6 no 92.9 66.3 0.006 0.009 0.003 12 4 no 0.111 0 0
1 21 GLN QG 45 no 42.9 100.0 0.025 0.025 0.000 3 2 no 0.000 0 0
1 22 LEU QB 2 yes 92.9 91.4 0.663 0.725 0.062 14 7 no 0.428 0 0
1 22 LEU QD 13 no 92.9 93.2 0.001 0.001 0.000 10 9 no 0.094 0 0
1 23 SER QB 25 no 100.0 67.2 0.065 0.097 0.032 7 3 no 0.205 0 0
1 24 SER QB 19 no 42.9 92.2 0.959 1.040 0.081 8 2 yes 1.363 6 12
1 25 GLN QB 28 yes 100.0 100.0 3.069 3.069 0.001 6 1 no 0.049 0 0
1 25 GLN QG 40 no 42.9 53.8 0.112 0.208 0.096 3 0 no 0.677 0 6
1 26 LEU QD 11 no 100.0 100.0 2.879 2.879 0.001 10 8 no 0.094 0 0
1 28 GLU QB 16 no 100.0 99.5 0.061 0.062 0.000 9 5 no 0.252 0 0
1 28 GLU QG 8 no 50.0 2.3 0.008 0.335 0.327 12 6 yes 0.699 0 7
1 29 LEU QB 22 no 100.0 96.5 0.590 0.611 0.021 8 6 no 0.000 0 0
1 29 LEU QD 5 no 28.6 40.3 0.128 0.318 0.190 13 9 yes 1.011 1 6
1 30 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 31 GLU QB 29 no 100.0 92.6 0.132 0.142 0.010 6 2 no 0.124 0 0
1 31 GLU QG 36 no 64.3 1.1 0.001 0.129 0.128 4 2 no 0.593 0 2
1 32 GLU QB 42 no 57.1 51.2 0.019 0.038 0.019 3 1 no 0.361 0 0
1 32 GLU QG 41 no 64.3 28.8 0.114 0.395 0.281 3 1 yes 1.621 2 5
1 34 LEU QB 37 no 7.1 100.0 0.002 0.002 0.000 4 3 no 0.000 0 0
1 34 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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