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 |
|
|
509976 |
2l9u   |
17488 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 33.699
_Stereo_assign_list.Total_e_high_states 274.236
_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 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 ARG QB 66 no 65.0 78.7 0.087 0.111 0.024 2 0 no 0.349 0 0
1 5 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LEU QB 53 no 100.0 100.0 2.697 2.699 0.001 3 0 no 0.076 0 0
1 6 LEU QD 8 no 100.0 99.8 9.682 9.704 0.023 12 0 no 0.131 0 0
1 8 MET QB 42 no 100.0 100.0 1.732 1.732 0.000 5 0 no 0.000 0 0
1 8 MET QG 65 no 30.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 10 LEU QB 24 no 100.0 98.4 0.332 0.337 0.005 7 2 no 0.076 0 0
1 10 LEU QD 23 no 100.0 99.9 4.932 4.935 0.003 7 2 no 0.062 0 0
1 12 VAL QG 14 no 100.0 100.0 7.087 7.088 0.001 10 0 no 0.032 0 0
1 13 ILE QG 18 no 100.0 98.6 0.137 0.139 0.002 7 0 no 0.055 0 0
1 16 LEU QB 26 no 100.0 100.0 0.005 0.005 0.000 7 4 no 0.000 0 0
1 16 LEU QD 2 no 100.0 29.3 4.162 14.209 10.047 19 7 yes 2.662 40 40
1 17 VAL QG 4 no 100.0 89.3 26.679 29.876 3.197 17 5 yes 1.669 20 20
1 18 VAL QG 10 no 100.0 100.0 11.285 11.285 0.000 12 1 no 0.007 0 0
1 19 ILE QG 41 no 100.0 100.0 0.579 0.579 0.000 5 0 no 0.000 0 0
1 21 MET QB 34 no 100.0 100.0 0.927 0.927 0.000 6 0 no 0.000 0 0
1 21 MET QG 48 no 90.0 100.0 0.009 0.009 0.000 4 2 no 0.000 0 0
1 22 MET QB 36 no 100.0 99.8 0.902 0.904 0.002 6 1 no 0.000 0 0
1 22 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 LEU QB 16 no 100.0 100.0 0.845 0.845 0.000 8 2 no 0.001 0 0
1 23 LEU QD 12 no 100.0 86.6 22.704 26.210 3.506 12 3 yes 1.879 20 20
1 24 GLY QA 52 no 100.0 100.0 0.022 0.022 0.000 3 0 no 0.000 0 0
1 25 GLY QA 46 no 100.0 100.0 1.693 1.693 0.000 4 1 no 0.000 0 0
1 28 LEU QB 22 no 100.0 100.0 0.815 0.815 0.000 7 2 no 0.000 0 0
1 28 LEU QD 6 no 100.0 100.0 20.604 20.612 0.008 13 3 no 0.110 0 0
1 29 TYR QB 44 no 100.0 98.7 0.543 0.549 0.007 4 0 no 0.130 0 0
1 30 TRP QB 33 no 100.0 85.1 0.009 0.010 0.002 6 0 no 0.042 0 0
1 31 ARG QB 32 no 100.0 99.9 0.351 0.351 0.000 6 0 no 0.041 0 0
1 33 ARG QB 31 no 45.0 99.0 0.505 0.510 0.005 6 0 no 0.085 0 0
1 33 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QB 40 no 100.0 88.6 0.025 0.029 0.003 5 0 no 0.180 0 0
1 35 HIS QB 63 no 95.0 75.9 0.000 0.000 0.000 2 0 no 0.051 0 0
1 36 HIS QB 62 no 5.0 94.8 0.007 0.007 0.000 2 0 no 0.085 0 0
1 38 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 MET QB 51 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 3 ARG QB 60 no 95.0 95.9 0.496 0.517 0.021 2 0 no 0.206 0 0
2 5 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 LEU QB 50 no 100.0 99.8 3.262 3.267 0.006 3 0 no 0.089 0 0
2 6 LEU QD 7 no 100.0 99.8 10.214 10.238 0.024 12 0 no 0.132 0 0
2 8 MET QB 39 no 100.0 100.0 1.823 1.823 0.000 5 0 no 0.002 0 0
2 8 MET QG 59 no 30.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
2 10 LEU QB 21 no 100.0 97.8 0.329 0.337 0.007 7 2 no 0.092 0 0
2 10 LEU QD 20 no 100.0 99.9 4.996 5.000 0.005 7 2 no 0.073 0 0
2 12 VAL QG 13 no 100.0 100.0 7.094 7.094 0.001 10 0 no 0.033 0 0
2 13 ILE QG 17 no 100.0 98.7 0.136 0.138 0.002 7 0 no 0.052 0 0
2 16 LEU QB 25 no 100.0 100.0 0.005 0.005 0.000 7 4 no 0.000 0 0
2 16 LEU QD 1 no 100.0 29.6 4.228 14.271 10.043 19 7 yes 2.662 40 40
2 17 VAL QG 3 no 100.0 89.3 26.709 29.905 3.197 17 5 yes 1.670 20 20
2 18 VAL QG 9 no 100.0 100.0 11.211 11.211 0.000 12 1 no 0.007 0 0
2 19 ILE QG 38 no 100.0 100.0 0.577 0.577 0.000 5 0 no 0.000 0 0
2 21 MET QB 30 no 100.0 100.0 0.931 0.931 0.000 6 0 no 0.000 0 0
2 21 MET QG 47 no 95.0 100.0 0.012 0.012 0.000 4 2 no 0.004 0 0
2 22 MET QB 35 no 100.0 99.8 0.885 0.886 0.001 6 1 no 0.000 0 0
2 22 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 23 LEU QB 15 no 100.0 100.0 0.855 0.855 0.000 8 2 no 0.000 0 0
2 23 LEU QD 11 no 100.0 86.6 22.692 26.213 3.521 12 3 yes 1.883 20 20
2 24 GLY QA 49 no 100.0 100.0 0.022 0.022 0.000 3 0 no 0.000 0 0
2 25 GLY QA 45 no 100.0 100.0 1.775 1.775 0.000 4 1 no 0.000 0 0
2 28 LEU QB 19 no 100.0 100.0 0.816 0.816 0.000 7 2 no 0.000 0 0
2 28 LEU QD 5 no 100.0 99.9 20.734 20.745 0.011 13 3 no 0.123 0 0
2 29 TYR QB 43 no 100.0 98.9 0.535 0.541 0.006 4 0 no 0.121 0 0
2 30 TRP QB 29 no 100.0 99.7 0.016 0.016 0.000 6 0 no 0.013 0 0
2 31 ARG QB 28 no 100.0 99.9 0.315 0.315 0.000 6 0 no 0.039 0 0
2 33 ARG QB 27 no 35.0 99.3 0.447 0.450 0.003 6 0 no 0.088 0 0
2 33 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 ARG QB 37 no 95.0 81.6 0.056 0.069 0.013 5 0 no 0.183 0 0
2 35 HIS QB 57 no 65.0 94.5 0.007 0.008 0.000 2 0 no 0.194 0 0
2 36 HIS QB 56 no 10.0 48.4 0.000 0.001 0.001 2 0 no 0.085 0 0
2 38 HIS QB 55 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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