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 |
|
|
530161 |
2lcs   |
17629 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lcs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.150
_Stereo_assign_list.Total_e_high_states 347.899
_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 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 5 ASN QD 68 no 100.0 100.0 1.047 1.047 0.000 8 0 no 0.004 0 0
1 6 GLN QB 35 no 100.0 100.0 3.157 3.157 0.000 15 1 no 0.000 0 0
1 6 GLN QE 34 no 100.0 100.0 5.135 5.135 0.000 16 5 no 0.011 0 0
1 6 GLN QG 45 no 100.0 100.0 1.136 1.136 0.000 13 3 no 0.005 0 0
1 7 ARG QB 27 no 100.0 99.9 0.852 0.853 0.001 18 0 no 0.050 0 0
1 7 ARG QG 14 no 100.0 100.0 3.534 3.535 0.000 23 2 no 0.049 0 0
1 9 VAL QG 7 no 100.0 100.0 37.702 37.702 0.000 33 11 no 0.045 0 0
1 11 LEU QB 29 no 100.0 100.0 1.275 1.275 0.000 18 5 no 0.000 0 0
1 11 LEU QD 6 no 100.0 100.0 23.215 23.215 0.000 33 9 no 0.045 0 0
1 12 TYR QB 49 no 100.0 100.0 0.846 0.846 0.000 12 2 no 0.013 0 0
1 13 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 PHE QB 28 no 100.0 100.0 3.144 3.144 0.000 18 5 no 0.033 0 0
1 15 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 PRO QB 50 no 100.0 100.0 5.586 5.587 0.000 12 3 no 0.034 0 0
1 16 PRO QD 9 no 100.0 100.0 3.019 3.021 0.001 29 14 no 0.060 0 0
1 16 PRO QG 16 no 100.0 99.8 3.413 3.418 0.005 20 6 no 0.113 0 0
1 17 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.053 0 0
1 17 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASN QB 43 no 100.0 100.0 0.710 0.710 0.000 14 5 no 0.042 0 0
1 18 ASN QD 8 no 100.0 100.0 7.015 7.016 0.001 30 12 no 0.073 0 0
1 20 ASN QB 30 no 100.0 100.0 2.613 2.613 0.000 17 4 no 0.021 0 0
1 20 ASN QD 13 no 100.0 100.0 5.689 5.690 0.001 25 9 no 0.035 0 0
1 21 GLU QB 18 no 100.0 100.0 5.771 5.771 0.000 20 8 no 0.009 0 0
1 21 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 22 LEU QB 58 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.122 0 0
1 22 LEU QD 11 no 10.0 0.0 0.000 0.003 0.003 28 12 no 0.088 0 0
1 23 ARG QB 64 no 100.0 99.8 1.677 1.681 0.004 10 7 no 0.110 0 0
1 23 ARG QD 53 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.072 0 0
1 23 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.034 0 0
1 24 LEU QB 12 no 100.0 99.8 7.056 7.073 0.017 27 14 no 0.155 0 0
1 24 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.016 0 0
1 26 GLU QB 54 no 100.0 99.7 2.197 2.203 0.007 11 0 no 0.100 0 0
1 26 GLU QG 32 no 100.0 100.0 2.915 2.916 0.000 16 2 no 0.051 0 0
1 27 GLY QA 66 no 100.0 100.0 1.488 1.488 0.000 9 4 no 0.000 0 0
1 28 ASP QB 57 no 100.0 0.0 0.000 0.007 0.007 10 2 no 0.122 0 0
1 29 ILE QG 36 no 100.0 99.5 3.396 3.413 0.018 15 3 no 0.155 0 0
1 30 VAL QG 3 no 100.0 100.0 44.178 44.189 0.012 46 11 no 0.155 0 0
1 31 PHE QB 77 no 100.0 100.0 5.418 5.418 0.000 6 2 no 0.034 0 0
1 32 ILE QG 23 no 100.0 100.0 3.507 3.507 0.000 19 4 no 0.014 0 0
1 33 SER QB 21 no 100.0 100.0 1.501 1.501 0.000 19 3 no 0.035 0 0
1 34 TYR QB 33 no 100.0 100.0 1.359 1.360 0.000 16 3 no 0.025 0 0
1 35 LYS QB 39 no 100.0 100.0 1.064 1.064 0.000 15 5 no 0.000 0 0
1 35 LYS QG 38 no 100.0 100.0 2.324 2.324 0.000 15 5 no 0.039 0 0
1 36 HIS QB 31 no 100.0 100.0 2.015 2.015 0.001 16 2 no 0.046 0 0
1 37 GLY QA 70 no 100.0 99.9 0.956 0.957 0.001 7 0 no 0.044 0 0
1 38 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 65 no 100.0 100.0 6.716 6.718 0.003 9 3 no 0.078 0 0
1 40 TRP QB 41 no 100.0 100.0 1.249 1.249 0.000 14 2 no 0.014 0 0
1 41 LEU QB 25 no 100.0 99.8 1.763 1.767 0.004 19 6 no 0.084 0 0
1 41 LEU QD 2 no 100.0 100.0 17.186 17.186 0.000 49 21 no 0.033 0 0
1 42 VAL QG 4 no 100.0 100.0 45.061 45.061 0.000 46 13 no 0.028 0 0
1 44 GLU QB 22 no 100.0 100.0 2.309 2.310 0.001 19 4 no 0.070 0 0
1 44 GLU QG 48 no 0.0 0.0 0.000 0.000 0.000 12 2 no 0.039 0 0
1 45 ASN QB 19 no 100.0 100.0 1.277 1.278 0.001 20 9 no 0.059 0 0
1 45 ASN QD 46 no 95.0 0.0 0.000 0.003 0.003 12 0 no 0.104 0 0
1 46 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 47 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLY QA 55 no 100.0 100.0 4.981 4.981 0.000 11 4 no 0.000 0 0
1 49 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QB 24 no 100.0 99.5 1.478 1.486 0.008 19 6 no 0.169 0 0
1 50 LYS QG 42 no 100.0 99.9 0.755 0.755 0.001 14 5 no 0.052 0 0
1 53 LEU QB 10 no 100.0 100.0 5.565 5.568 0.003 28 10 no 0.122 0 0
1 53 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 40 24 no 0.045 0 0
1 54 VAL QG 47 no 100.0 0.0 0.000 0.025 0.025 12 2 no 0.182 0 0
1 55 PRO QD 26 no 100.0 100.0 3.179 3.179 0.000 19 7 no 0.020 0 0
1 55 PRO QG 37 no 100.0 100.0 1.337 1.337 0.000 15 5 no 0.038 0 0
1 56 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.014 0 0
1 57 GLU QB 44 no 100.0 100.0 3.331 3.331 0.000 13 3 no 0.027 0 0
1 57 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 15 no 100.0 100.0 4.764 4.764 0.000 22 8 no 0.000 0 0
1 59 VAL QG 1 no 100.0 100.0 32.584 32.585 0.001 52 17 no 0.057 0 0
1 61 TYR QB 59 no 100.0 100.0 3.889 3.889 0.000 10 3 no 0.007 0 0
1 62 ILE QG 20 no 100.0 100.0 2.978 2.978 0.000 19 2 no 0.001 0 0
1 63 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 63 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 64 PRO QD 51 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.113 0 0
1 65 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 65 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
2 3 PHE QB 40 no 100.0 100.0 0.830 0.830 0.000 15 9 no 0.027 0 0
2 5 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
2 5 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 5 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
2 7 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.034 0 0
2 7 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
2 10 PRO QB 81 no 100.0 100.0 1.924 1.924 0.000 4 0 no 0.019 0 0
2 10 PRO QD 76 no 100.0 100.0 1.827 1.828 0.000 6 2 no 0.038 0 0
2 10 PRO QG 56 no 100.0 100.0 0.813 0.813 0.000 10 2 no 0.032 0 0
2 12 PRO QB 80 no 100.0 100.0 1.152 1.152 0.000 5 1 no 0.004 0 0
2 12 PRO QD 84 no 100.0 100.0 1.528 1.528 0.000 4 2 no 0.017 0 0
2 12 PRO QG 83 no 100.0 100.0 2.388 2.389 0.001 4 1 no 0.043 0 0
2 13 PRO QD 71 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.099 0 0
2 13 PRO QG 75 no 100.0 100.0 0.977 0.977 0.000 6 2 no 0.013 0 0
stop_
save_
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