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 |
|
|
464217 |
2kvu   |
16792 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kvu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 0.057
_Stereo_assign_list.Total_e_high_states 124.128
_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 12 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 15 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 18 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 18 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QE 80 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.132 0 0
1 18 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 20 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 22 LEU QB 27 no 100.0 100.0 0.045 0.045 0.000 17 11 no 0.012 0 0
1 22 LEU QD 7 no 100.0 100.0 13.708 13.709 0.001 40 17 no 0.081 0 0
1 23 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 23 PRO QD 35 no 100.0 100.0 0.043 0.043 0.000 16 10 no 0.000 0 0
1 23 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 25 ASN QB 36 no 100.0 99.9 0.365 0.366 0.000 15 2 no 0.053 0 0
1 25 ASN QD 77 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.066 0 0
1 26 LEU QB 33 no 100.0 99.9 0.010 0.010 0.000 16 6 no 0.016 0 0
1 26 LEU QD 9 no 100.0 100.0 11.081 11.081 0.000 33 16 no 0.032 0 0
1 27 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ASP QB 51 no 50.0 98.1 0.008 0.008 0.000 11 3 no 0.053 0 0
1 29 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 29 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 LYS QB 11 no 95.0 98.8 0.654 0.662 0.008 29 13 no 0.240 0 0
1 30 LYS QD 69 no 100.0 0.0 0.000 0.008 0.008 8 2 no 0.240 0 0
1 30 LYS QE 59 no 95.0 0.0 0.000 0.005 0.005 10 4 no 0.131 0 0
1 30 LYS QG 24 no 60.0 99.9 0.444 0.444 0.000 17 4 no 0.070 0 0
1 31 VAL QG 6 no 100.0 100.0 23.492 23.492 0.000 43 21 no 0.032 0 0
1 33 GLU QB 32 no 20.0 95.6 0.008 0.009 0.000 16 6 no 0.082 0 0
1 33 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.050 0 0
1 34 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.000 0 0
1 34 LEU QD 3 no 100.0 100.0 17.822 17.822 0.000 52 20 no 0.032 0 0
1 35 LYS QB 19 no 100.0 100.0 0.170 0.170 0.000 20 11 no 0.000 0 0
1 35 LYS QD 22 no 100.0 100.0 0.090 0.090 0.000 19 10 no 0.016 0 0
1 35 LYS QE 16 no 75.0 100.0 0.153 0.153 0.000 24 13 no 0.012 0 0
1 35 LYS QG 10 no 100.0 100.0 0.137 0.137 0.000 30 16 no 0.010 0 0
1 36 GLN QB 25 no 100.0 100.0 0.619 0.619 0.000 17 6 no 0.034 0 0
1 36 GLN QE 64 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.031 0 0
1 36 GLN QG 26 no 90.0 99.9 0.257 0.257 0.000 17 8 no 0.053 0 0
1 37 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 37 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 38 LEU QB 14 no 5.0 78.5 0.000 0.000 0.000 26 14 no 0.030 0 0
1 38 LEU QD 4 no 100.0 99.9 9.996 10.010 0.014 51 25 no 0.139 0 0
1 39 LYS QB 56 no 100.0 100.0 0.031 0.031 0.000 10 2 no 0.003 0 0
1 39 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.053 0 0
1 39 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 LYS QG 37 no 65.0 100.0 0.087 0.087 0.000 15 4 no 0.000 0 0
1 40 LEU QB 38 no 100.0 100.0 5.031 5.032 0.000 15 5 no 0.036 0 0
1 40 LEU QD 12 no 100.0 100.0 7.570 7.570 0.000 28 12 no 0.032 0 0
1 41 ARG QB 46 no 95.0 100.0 0.125 0.125 0.000 12 2 no 0.000 0 0
1 41 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.027 0 0
1 41 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 17 no 75.0 100.0 0.177 0.177 0.000 24 17 no 0.012 0 0
1 43 LEU QD 2 no 100.0 99.7 3.899 3.913 0.013 53 30 no 0.139 0 0
1 44 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QD 34 no 50.0 99.9 0.049 0.049 0.000 16 9 no 0.020 0 0
1 45 VAL QG 8 no 100.0 100.0 10.645 10.645 0.000 36 15 no 0.048 0 0
1 46 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 49 LYS QB 15 no 100.0 100.0 0.509 0.509 0.000 24 11 no 0.025 0 0
1 49 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 49 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 49 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.008 0 0
1 51 GLU QB 21 no 60.0 100.0 0.025 0.025 0.000 19 7 no 0.013 0 0
1 51 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 52 LEU QB 13 no 50.0 100.0 0.050 0.050 0.000 28 15 no 0.000 0 0
1 52 LEU QD 1 no 100.0 100.0 9.093 9.093 0.000 79 41 no 0.032 0 0
1 53 ILE QG 18 no 60.0 99.9 0.085 0.085 0.000 22 9 no 0.039 0 0
1 54 GLU QB 74 no 85.0 100.0 0.748 0.748 0.000 6 0 no 0.000 0 0
1 54 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.034 0 0
1 55 ARG QB 50 no 90.0 100.0 0.048 0.048 0.000 11 2 no 0.000 0 0
1 55 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 18 14 no 0.044 0 0
1 55 ARG QG 30 no 80.0 100.0 0.528 0.528 0.000 16 6 no 0.028 0 0
1 56 LEU QB 52 no 100.0 100.0 0.090 0.090 0.000 11 4 no 0.000 0 0
1 56 LEU QD 5 no 100.0 100.0 3.470 3.470 0.000 44 14 no 0.027 0 0
1 57 ARG QB 44 no 100.0 100.0 0.089 0.089 0.000 12 1 no 0.000 0 0
1 57 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 57 ARG QG 40 no 45.0 99.7 0.072 0.072 0.000 14 2 no 0.057 0 0
1 59 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 60 GLN QB 29 no 70.0 99.0 0.110 0.111 0.001 16 4 no 0.089 0 0
1 60 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.042 0 0
1 60 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 49 no 100.0 100.0 1.112 1.112 0.000 11 1 no 0.018 0 0
1 62 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 GLN QG 28 no 100.0 100.0 1.325 1.325 0.000 16 1 no 0.018 0 0
1 63 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.004 0 0
1 64 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 65 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 66 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 70 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 71 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 71 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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