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 |
|
|
442740 |
2kdb   |
16109 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.250
_Stereo_assign_list.Total_e_high_states 31.980
_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 23 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.050 0 0
1 26 LEU QB 10 no 90.0 100.0 0.103 0.103 0.000 23 7 no 0.020 0 0
1 26 LEU QD 1 no 100.0 99.8 4.748 4.756 0.008 44 16 no 0.141 0 0
1 27 ILE QG 58 no 0.0 0.0 0.000 0.010 0.010 8 0 no 0.144 0 0
1 28 ILE QG 14 no 100.0 99.9 1.102 1.102 0.001 20 7 no 0.087 0 0
1 29 LYS QB 33 no 85.0 99.4 0.485 0.488 0.003 15 6 no 0.238 0 0
1 29 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 29 LYS QG 9 no 100.0 99.3 2.947 2.967 0.020 23 5 no 0.280 0 0
1 34 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 37 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 38 GLN QB 17 no 100.0 98.6 0.543 0.550 0.008 18 2 no 0.218 0 0
1 38 GLN QE 91 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.070 0 0
1 38 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 CYS QB 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 PHE QB 46 no 40.0 97.0 0.095 0.098 0.003 11 1 no 0.098 0 0
1 44 LEU QB 6 no 100.0 100.0 2.738 2.738 0.001 25 10 no 0.065 0 0
1 44 LEU QD 2 no 100.0 99.9 0.877 0.878 0.001 37 16 no 0.108 0 0
1 46 TRP QB 26 no 100.0 100.0 0.593 0.593 0.000 16 2 no 0.000 0 0
1 48 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 49 GLY QA 20 no 100.0 100.0 0.397 0.397 0.000 18 5 no 0.012 0 0
1 50 LYS QB 40 no 100.0 96.6 0.178 0.184 0.006 13 3 no 0.147 0 0
1 50 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 LYS QG 48 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.135 0 0
1 51 LEU QB 38 no 100.0 0.0 0.000 0.013 0.013 14 8 no 0.218 0 0
1 51 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.064 0 0
1 52 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 LEU QB 32 no 100.0 99.9 1.457 1.459 0.002 15 6 no 0.085 0 0
1 55 LEU QD 25 no 100.0 0.0 0.000 0.001 0.001 17 6 no 0.083 0 0
1 56 SER QB 72 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.096 0 0
1 57 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASN QD 71 no 15.0 98.5 0.089 0.090 0.001 6 0 no 0.124 0 0
1 58 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 59 TYR QB 43 no 100.0 99.8 0.401 0.402 0.001 13 4 no 0.116 0 0
1 60 PRO QG 75 no 95.0 99.5 0.387 0.389 0.002 6 3 no 0.116 0 0
1 61 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PRO QB 65 no 90.0 98.3 0.146 0.148 0.002 7 2 no 0.137 0 0
1 63 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 63 PRO QG 70 no 75.0 99.8 0.424 0.425 0.001 6 0 no 0.112 0 0
1 64 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 LEU QD 13 no 100.0 99.4 0.634 0.638 0.004 22 8 no 0.190 0 0
1 66 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 66 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 LYS QE 51 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.077 0 0
1 67 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 68 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QG 84 no 0.0 0.0 0.000 0.026 0.026 4 0 no 0.307 0 0
1 69 ARG QB 23 no 100.0 98.9 0.471 0.476 0.005 17 4 no 0.137 0 0
1 69 ARG QD 61 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.173 0 0
1 70 LEU QB 7 no 100.0 99.8 0.055 0.055 0.000 24 10 no 0.034 0 0
1 70 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 71 VAL QG 18 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.128 0 0
1 72 TYR QB 29 no 100.0 100.0 0.582 0.582 0.000 16 6 no 0.042 0 0
1 73 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QB 30 no 90.0 58.8 0.047 0.080 0.033 15 4 no 0.350 0 0
1 75 ARG QD 44 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.100 0 0
1 75 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LEU QD 45 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.122 0 0
1 77 LEU QB 5 no 100.0 99.8 2.152 2.156 0.005 30 14 no 0.147 0 0
1 77 LEU QD 12 no 50.0 100.0 0.013 0.013 0.000 23 8 no 0.009 0 0
1 78 PRO QB 47 no 100.0 100.0 0.419 0.419 0.000 11 2 no 0.000 0 0
1 78 PRO QD 36 no 100.0 99.4 1.246 1.253 0.008 14 2 no 0.137 0 0
1 78 PRO QG 16 no 100.0 98.9 0.156 0.157 0.002 19 4 no 0.133 0 0
1 79 ASP QB 42 no 95.0 99.2 0.658 0.663 0.005 13 4 no 0.305 0 0
1 80 HIS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.007 0 0
1 82 GLN QB 11 no 95.0 89.1 0.161 0.181 0.020 23 8 no 0.346 0 0
1 82 GLN QE 59 no 100.0 0.0 0.000 0.020 0.020 8 4 no 0.346 0 0
1 82 GLN QG 39 no 95.0 100.0 1.137 1.137 0.000 13 0 no 0.011 0 0
1 83 LEU QB 4 no 100.0 99.9 2.333 2.335 0.003 30 12 no 0.118 0 0
1 83 LEU QD 8 no 100.0 0.0 0.000 0.002 0.002 24 12 no 0.117 0 0
1 84 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.053 0 0
1 84 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.058 0 0
1 84 LYS QG 41 no 85.0 100.0 1.627 1.628 0.001 13 4 no 0.104 0 0
1 85 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 ILE QG 53 no 100.0 99.8 0.177 0.177 0.000 9 0 no 0.068 0 0
1 87 LEU QB 24 no 100.0 99.7 1.236 1.240 0.004 17 5 no 0.238 0 0
1 87 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 34 20 no 0.037 0 0
1 88 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 GLN QB 67 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.179 0 0
1 92 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 TYR QB 54 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.132 0 0
1 94 HIS QB 21 no 45.0 99.6 0.017 0.017 0.000 18 6 no 0.030 0 0
1 95 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 MET QG 35 no 0.0 0.0 0.000 0.003 0.003 14 2 no 0.171 0 0
1 96 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.070 0 0
1 97 HIS QB 19 no 95.0 96.8 0.076 0.078 0.003 18 5 no 0.171 0 0
1 98 LEU QB 27 no 95.0 99.5 0.828 0.832 0.004 16 4 no 0.180 0 0
1 98 LEU QD 64 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.137 0 0
1 99 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.079 0 0
stop_
save_
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