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 |
|
|
497633 |
2kv4   |
16768 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kv4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 30.8
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 23.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 10.324
_Stereo_assign_list.Total_e_high_states 50.304
_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 3 ASP QB 35 no 90.0 96.2 0.038 0.039 0.001 3 0 no 0.474 0 0
1 7 PRO QB 44 no 100.0 100.0 0.030 0.030 0.000 2 0 no 0.551 0 1
1 8 LEU QB 34 no 60.0 4.0 0.004 0.105 0.101 3 0 no 0.517 0 4
1 10 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 ASP QB 33 no 60.0 4.8 0.030 0.626 0.596 3 0 yes 1.392 2 5
1 12 GLY QA 32 yes 100.0 100.0 1.219 1.219 0.000 3 0 no 0.031 0 0
1 13 TYR QB 26 yes 100.0 98.5 0.330 0.335 0.005 4 0 no 0.151 0 0
1 14 CYS QB 9 yes 90.0 99.1 2.588 2.612 0.024 6 0 no 0.347 0 0
1 15 LEU QB 25 yes 100.0 100.0 0.829 0.829 0.000 4 0 no 0.000 0 0
1 16 HIS QB 16 yes 100.0 98.6 1.152 1.168 0.016 5 0 no 0.215 0 0
1 17 ASP QB 24 no 10.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 18 GLY QA 31 no 90.0 99.7 2.690 2.697 0.007 3 0 no 0.129 0 0
1 20 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 MET QB 17 no 80.0 92.6 0.057 0.062 0.005 5 1 no 0.396 0 0
1 21 MET QG 45 no 90.0 44.6 0.089 0.200 0.111 2 1 yes 1.222 1 1
1 22 TYR QB 8 no 70.0 77.1 0.202 0.262 0.060 6 0 yes 1.335 1 3
1 23 ILE QG 30 no 70.0 67.3 1.061 1.576 0.515 3 0 yes 2.052 5 9
1 24 GLU QB 7 yes 100.0 98.9 0.686 0.694 0.007 6 0 no 0.175 0 0
1 24 GLU QG 3 no 70.0 42.9 0.874 2.037 1.164 8 0 yes 1.641 4 8
1 26 LEU QB 27 yes 90.0 79.2 0.543 0.685 0.142 4 1 no 0.392 0 0
1 27 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QB 18 yes 90.0 95.6 1.302 1.361 0.060 5 2 no 0.655 0 1
1 28 LYS QD 46 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 LYS QG 1 yes 90.0 72.4 3.428 4.734 1.306 9 3 yes 1.876 3 6
1 29 TYR QB 39 no 60.0 63.6 0.833 1.309 0.476 3 1 yes 1.404 4 5
1 31 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ASN QB 15 no 90.0 35.8 0.013 0.036 0.023 5 0 no 0.504 0 1
1 33 CYS QB 14 no 40.0 26.2 0.194 0.740 0.546 5 0 yes 0.913 0 9
1 36 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TYR QB 29 no 100.0 100.0 0.619 0.619 0.000 3 0 no 0.040 0 0
1 38 ILE QG 2 yes 100.0 100.0 0.894 0.894 0.000 8 0 no 0.028 0 0
1 39 GLY QA 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 GLU QG 10 no 70.0 65.2 1.346 2.063 0.717 6 2 yes 1.591 7 10
1 41 ARG QB 4 no 100.0 74.6 9.288 12.457 3.168 8 3 yes 1.842 12 12
1 41 ARG QD 37 yes 90.0 99.9 0.432 0.432 0.000 3 1 no 0.051 0 0
1 41 ARG QG 40 no 80.0 99.8 0.695 0.696 0.001 3 2 no 0.068 0 0
1 42 CYS QB 22 no 80.0 93.4 0.065 0.070 0.005 4 0 no 0.480 0 0
1 43 GLN QB 41 no 30.0 99.9 0.076 0.076 0.000 2 0 no 0.030 0 0
1 44 TYR QB 13 yes 100.0 100.0 2.085 2.085 0.000 5 0 no 0.025 0 0
1 45 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 ARG QG 36 no 100.0 100.0 0.003 0.003 0.000 3 1 no 0.175 0 0
1 47 LEU QB 21 yes 80.0 76.4 0.139 0.182 0.043 4 0 no 0.477 0 0
1 48 LYS QD 48 no 50.0 91.5 0.226 0.247 0.021 1 0 no 0.409 0 0
1 48 LYS QE 28 yes 80.0 72.0 1.176 1.632 0.456 3 0 yes 1.209 3 4
1 48 LYS QG 12 no 60.0 73.0 1.373 1.882 0.509 5 0 yes 1.612 8 16
1 49 TRP QB 5 no 80.0 81.9 0.633 0.773 0.140 6 0 no 0.675 0 3
1 50 TRP QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLU QB 20 yes 100.0 100.0 1.364 1.364 0.000 4 0 no 0.000 0 0
1 51 GLU QG 11 no 20.0 81.0 0.417 0.515 0.098 5 0 no 0.379 0 0
1 52 LEU QB 19 yes 100.0 100.0 0.952 0.952 0.000 4 0 no 0.000 0 0
stop_
save_
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