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 |
|
|
534376 |
2lpk   |
18263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.151
_Stereo_assign_list.Total_e_high_states 145.565
_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 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 6 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.002 0 0
1 7 ARG QB 26 no 100.0 100.0 4.775 4.775 0.000 20 0 no 0.043 0 0
1 7 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 7 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 VAL QG 6 no 100.0 100.0 7.828 7.828 0.000 48 2 no 0.000 0 0
1 11 ILE QG 25 no 100.0 100.0 1.284 1.284 0.000 20 0 no 0.000 0 0
1 12 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 GLU QB 23 no 100.0 100.0 1.252 1.252 0.000 21 0 no 0.000 0 0
1 14 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 16 CYS QB 28 no 100.0 0.0 0.000 0.014 0.014 20 8 no 0.126 0 0
1 17 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 ILE QG 53 no 100.0 0.0 0.000 0.014 0.014 12 8 no 0.126 0 0
1 19 PRO QB 34 no 45.0 96.7 0.139 0.144 0.005 15 0 no 0.257 0 0
1 19 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 19 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QD 36 no 100.0 0.0 0.000 0.009 0.009 14 0 no 0.292 0 0
1 21 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 23 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 PRO QB 81 no 55.0 8.9 0.029 0.329 0.300 7 0 no 0.735 0 9
1 25 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 25 PRO QG 56 no 70.0 100.0 0.013 0.013 0.000 10 0 no 0.000 0 0
1 26 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 SER QB 37 no 95.0 0.0 0.000 0.009 0.009 14 4 no 0.300 0 0
1 28 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 31 12 no 0.014 0 0
1 30 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0
1 32 ASP QB 20 no 100.0 96.0 1.262 1.314 0.052 24 6 no 0.521 0 1
1 33 LEU QB 12 no 100.0 99.7 0.980 0.984 0.003 34 12 no 0.178 0 0
1 33 LEU QD 9 no 100.0 99.9 3.938 3.941 0.002 43 12 no 0.089 0 0
1 35 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 36 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 38 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 40 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 41 LEU QD 27 no 100.0 100.0 2.400 2.400 0.000 20 2 no 0.000 0 0
1 42 ASP QB 54 no 40.0 99.6 0.060 0.061 0.000 11 0 no 0.071 0 0
1 43 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PHE QB 42 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.285 0 0
1 47 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.019 0 0
1 52 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 ILE QG 11 no 100.0 94.6 0.497 0.525 0.028 37 8 no 0.200 0 0
1 54 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 LEU QD 2 no 100.0 99.4 19.476 19.603 0.126 62 16 no 0.695 0 4
1 56 PRO QB 60 no 75.0 99.9 0.303 0.303 0.000 9 0 no 0.066 0 0
1 56 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 56 PRO QG 101 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.340 0 0
1 57 LEU QB 55 no 100.0 99.7 0.581 0.583 0.002 11 2 no 0.148 0 0
1 57 LEU QD 8 no 100.0 97.3 2.153 2.213 0.060 47 2 no 0.610 0 1
1 59 LYS QB 41 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.074 0 0
1 59 LYS QG 21 no 90.0 99.1 0.484 0.488 0.004 23 2 no 0.222 0 0
1 60 TRP QB 35 no 100.0 100.0 0.066 0.066 0.000 14 0 no 0.000 0 0
1 62 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QG 66 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.240 0 0
1 63 GLU QB 14 no 100.0 99.2 0.749 0.755 0.006 31 4 no 0.144 0 0
1 63 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 VAL QG 4 no 100.0 99.8 8.310 8.329 0.019 54 2 no 0.402 0 0
1 65 ASN QD 65 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.132 0 0
1 66 ASP QB 31 no 100.0 0.0 0.000 0.179 0.179 16 4 no 0.879 0 6
1 68 LYS QB 16 no 100.0 97.4 6.683 6.865 0.182 28 6 no 0.879 0 6
1 68 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 72 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 72 GLU QG 50 no 100.0 0.0 0.000 0.019 0.019 12 4 no 0.368 0 0
1 73 GLN QB 64 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.135 0 0
1 73 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 73 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 VAL QG 1 no 100.0 99.9 40.478 40.529 0.051 77 17 no 0.435 0 0
1 77 LEU QB 22 no 25.0 100.0 0.001 0.001 0.000 23 3 no 0.000 0 0
1 77 LEU QD 10 no 100.0 100.0 11.601 11.601 0.000 42 4 no 0.027 0 0
1 78 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.028 0 0
1 78 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 79 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ASN QD 57 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.059 0 0
1 80 LEU QB 33 no 100.0 100.0 0.288 0.288 0.000 16 6 no 0.000 0 0
1 80 LEU QD 3 no 100.0 100.0 5.113 5.113 0.000 55 14 no 0.000 0 0
1 83 ARG QB 19 no 100.0 99.9 0.112 0.112 0.000 24 4 no 0.036 0 0
1 83 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 83 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 84 ILE QG 30 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.048 0 0
1 85 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLU QB 62 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.159 0 0
1 86 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 LEU QD 7 no 100.0 100.0 4.935 4.935 0.000 48 8 no 0.030 0 0
1 88 VAL QG 5 no 100.0 100.0 15.618 15.622 0.004 54 8 no 0.114 0 0
1 91 LYS QB 18 no 100.0 99.3 1.973 1.988 0.015 26 4 no 0.188 0 0
1 91 LYS QG 13 no 100.0 99.6 1.033 1.037 0.005 32 4 no 0.123 0 0
1 92 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 94 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 95 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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