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 |
|
|
443220 |
2kec   |
16142 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kec
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 0.429
_Stereo_assign_list.Total_e_high_states 63.246
_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 4 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 7 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 10 ARG QB 64 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.107 0 0
1 11 CYS QB 30 no 100.0 99.9 0.911 0.913 0.001 9 3 no 0.070 0 0
1 12 PRO QB 63 no 90.0 99.4 0.188 0.189 0.001 4 0 no 0.065 0 0
1 13 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PHE QB 27 no 60.0 17.9 0.003 0.016 0.013 11 4 no 0.189 0 0
1 17 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 17 GLU QG 46 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.138 0 0
1 18 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 ARG QB 10 no 100.0 99.9 0.977 0.977 0.001 17 4 no 0.047 0 0
1 24 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 24 ASN QD 6 no 100.0 98.6 1.869 1.897 0.027 19 8 no 0.255 0 0
1 26 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QE 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0
1 27 HIS QB 39 no 100.0 0.0 0.000 0.034 0.034 8 4 no 0.211 0 0
1 28 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.075 0 0
1 29 LYS QB 19 no 70.0 86.5 0.018 0.020 0.003 14 0 no 0.083 0 0
1 30 ILE QG 13 no 100.0 100.0 2.639 2.639 0.000 15 2 no 0.000 0 0
1 32 ASN QB 45 no 30.0 81.6 0.004 0.005 0.001 6 0 no 0.106 0 0
1 32 ASN QD 49 no 60.0 86.9 0.027 0.031 0.004 5 0 no 0.150 0 0
1 34 PRO QB 52 no 100.0 100.0 0.002 0.002 0.000 5 4 no 0.115 0 0
1 34 PRO QD 41 no 85.0 98.9 0.238 0.241 0.003 7 1 no 0.101 0 0
1 35 ASN QB 66 no 20.0 38.2 0.000 0.001 0.000 3 1 no 0.040 0 0
1 35 ASN QD 32 no 100.0 99.5 1.004 1.010 0.005 9 6 no 0.115 0 0
1 36 CYS QB 16 no 85.0 96.2 0.478 0.496 0.019 15 5 no 0.190 0 0
1 38 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LEU QD 29 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.082 0 0
1 39 GLN QB 37 no 15.0 100.0 0.013 0.013 0.000 8 4 no 0.000 0 0
1 39 GLN QE 1 no 100.0 98.3 1.122 1.141 0.019 32 11 no 0.235 0 0
1 39 GLN QG 50 no 55.0 97.7 0.092 0.094 0.002 5 1 no 0.098 0 0
1 40 ILE QG 20 no 100.0 100.0 1.960 1.960 0.000 14 2 no 0.000 0 0
1 43 ARG QB 9 no 100.0 92.7 0.741 0.799 0.058 18 4 no 0.251 0 0
1 43 ARG QG 36 no 100.0 100.0 2.639 2.640 0.001 8 3 no 0.064 0 0
1 44 LEU QB 7 no 45.0 94.4 0.132 0.139 0.008 19 10 no 0.156 0 0
1 44 LEU QD 3 no 100.0 100.0 20.951 20.954 0.002 29 14 no 0.064 0 0
1 45 LYS QB 21 no 80.0 64.3 0.009 0.014 0.005 14 4 no 0.147 0 0
1 45 LYS QE 48 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.100 0 0
1 45 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 46 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 47 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QD 18 no 95.0 98.6 0.497 0.504 0.007 15 10 no 0.260 0 0
1 48 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QD 65 no 10.0 80.2 0.006 0.007 0.001 3 0 no 0.165 0 0
1 49 ARG QB 17 no 95.0 99.7 1.875 1.881 0.006 15 7 no 0.260 0 0
1 49 ARG QD 28 no 90.0 94.7 0.754 0.797 0.043 11 7 no 0.267 0 0
1 50 GLN QB 26 no 20.0 37.6 0.005 0.012 0.008 12 5 no 0.116 0 0
1 50 GLN QE 51 no 5.0 100.0 0.010 0.010 0.000 5 3 no 0.000 0 0
1 50 GLN QG 14 no 100.0 71.6 0.080 0.112 0.032 15 3 no 0.186 0 0
1 51 VAL QG 25 no 100.0 100.0 2.038 2.039 0.001 12 2 no 0.072 0 0
1 52 CYS QB 12 no 100.0 97.5 0.598 0.613 0.016 15 2 no 0.189 0 0
1 53 ILE QG 8 no 100.0 98.4 0.462 0.469 0.007 18 1 no 0.120 0 0
1 54 ASP QB 4 no 100.0 99.7 6.991 7.013 0.022 27 9 no 0.158 0 0
1 55 PRO QD 24 no 55.0 100.0 0.001 0.001 0.000 12 2 no 0.000 0 0
1 55 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 57 LEU QB 5 no 100.0 94.9 0.377 0.397 0.020 23 6 no 0.158 0 0
1 57 LEU QD 2 no 100.0 99.8 3.835 3.844 0.009 31 9 no 0.147 0 0
1 58 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TRP QB 31 no 100.0 99.7 0.045 0.046 0.000 9 4 no 0.051 0 0
1 60 ILE QG 15 no 100.0 99.8 0.434 0.435 0.001 15 5 no 0.051 0 0
1 61 GLN QE 34 no 15.0 95.7 0.009 0.009 0.000 8 2 no 0.089 0 0
1 61 GLN QG 43 no 55.0 100.0 0.067 0.067 0.000 6 0 no 0.000 0 0
1 62 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 TYR QB 23 no 100.0 100.0 3.508 3.508 0.000 12 1 no 0.039 0 0
1 64 LEU QB 42 no 100.0 100.0 0.089 0.089 0.000 7 3 no 0.000 0 0
1 64 LEU QD 11 no 100.0 99.8 5.112 5.123 0.011 16 6 no 0.229 0 0
1 65 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QG 40 no 90.0 35.2 0.009 0.025 0.016 7 0 no 0.360 0 0
1 68 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QB 54 no 5.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 70 LYS QB 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
stop_
save_
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