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 |
|
|
437392 |
2k2x   |
15729 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 5.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.091
_Stereo_assign_list.Total_e_high_states 88.144
_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 1 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 1 ASN QD 21 yes 100.0 98.0 2.169 2.214 0.044 9 4 no 0.655 0 1
1 2 GLU QB 10 no 100.0 99.8 4.469 4.478 0.009 12 2 no 0.112 0 0
1 3 CYS QB 70 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.133 0 0
1 4 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 6 LYS QB 14 no 100.0 99.9 1.095 1.096 0.001 11 3 no 0.070 0 0
1 6 LYS QD 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 6 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.046 0 0
1 6 LYS QG 3 no 100.0 100.0 1.212 1.213 0.000 18 3 no 0.067 0 0
1 8 PHE QB 20 no 100.0 99.9 2.177 2.179 0.002 9 4 no 0.091 0 0
1 9 GLY QA 48 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.128 0 0
1 10 CYS QB 30 no 100.0 30.7 0.005 0.016 0.011 6 1 no 0.190 0 0
1 11 LEU QB 6 no 100.0 100.0 6.098 6.099 0.002 15 8 no 0.066 0 0
1 11 LEU QD 47 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.058 0 0
1 12 PRO QB 45 yes 100.0 100.0 1.055 1.055 0.000 4 0 no 0.000 0 0
1 12 PRO QD 8 no 100.0 99.9 1.912 1.913 0.002 13 6 no 0.058 0 0
1 13 GLN QB 28 no 100.0 98.9 0.576 0.583 0.007 6 0 no 0.151 0 0
1 13 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 SER QB 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.070 0 0
1 15 ASP QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 16 CYS QB 53 no 100.0 0.0 0.000 0.001 0.001 3 1 no 0.102 0 0
1 17 PRO QD 19 no 100.0 99.9 1.754 1.755 0.001 9 2 no 0.050 0 0
1 18 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QG 35 no 100.0 100.0 1.536 1.536 0.001 5 2 no 0.073 0 0
1 19 GLU QB 71 no 100.0 98.9 0.530 0.536 0.006 2 1 no 0.113 0 0
1 19 GLU QG 16 no 100.0 99.0 2.720 2.748 0.028 10 1 no 0.368 0 0
1 21 ARG QD 12 no 100.0 100.0 2.673 2.674 0.001 12 4 no 0.073 0 0
1 22 LEU QD 1 no 100.0 100.0 23.822 23.828 0.006 35 4 no 0.083 0 0
1 23 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 TYR QB 18 no 100.0 99.9 5.161 5.164 0.003 9 2 no 0.099 0 0
1 25 GLY QA 43 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.214 0 0
1 27 CYS QB 7 yes 100.0 36.2 0.656 1.814 1.158 14 1 yes 0.921 0 40
1 28 SER QB 42 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.121 0 0
1 30 VAL QG 9 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.068 0 0
1 31 CYS QB 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 32 CYS QB 4 no 100.0 100.0 3.444 3.445 0.001 17 5 no 0.049 0 0
1 33 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.031 0 0
1 34 LEU QB 24 no 100.0 100.0 0.643 0.643 0.000 8 3 no 0.002 0 0
1 34 LEU QD 2 no 100.0 100.0 13.839 13.840 0.001 23 7 no 0.051 0 0
1 36 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 36 LYS QG 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 37 LEU QB 17 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.101 0 0
1 37 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.087 0 0
1 40 CYS QB 52 no 70.0 32.8 0.350 1.068 0.718 3 1 yes 1.205 1 2
1 42 GLY QA 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 43 LYS QB 13 no 100.0 96.6 1.724 1.784 0.060 11 0 no 0.583 0 2
1 43 LYS QG 62 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.138 0 0
1 44 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 45 GLY QA 32 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.259 0 0
1 46 GLU QB 31 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.090 0 0
1 47 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 48 ASN QB 72 no 100.0 0.0 0.000 0.007 0.007 2 2 no 0.133 0 0
1 48 ASN QD 49 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.090 0 0
1 49 PRO QD 15 no 100.0 99.7 2.322 2.329 0.007 11 4 no 0.133 0 0
1 49 PRO QG 34 no 100.0 99.8 1.040 1.042 0.002 5 0 no 0.100 0 0
1 50 LEU QD 22 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.126 0 0
1 51 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ARG QB 23 no 100.0 99.9 1.647 1.649 0.002 8 2 no 0.128 0 0
1 54 CYS QB 51 no 80.0 3.7 0.010 0.266 0.256 3 1 yes 1.422 3 4
1 55 LYS QB 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 55 LYS QG 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 58 GLN QB 58 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.117 0 0
1 60 GLU QG 37 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.149 0 0
1 63 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 64 CYS QB 27 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.130 0 0
1 67 GLY QA 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 69 LYS QB 55 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.237 0 0
1 69 LYS QG 26 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.209 0 0
1 70 CYS QB 50 no 65.0 40.7 0.290 0.711 0.421 3 1 yes 2.111 4 12
1 71 CYS QB 74 no 75.0 31.5 0.122 0.388 0.266 1 1 no 0.561 0 2
1 72 VAL QG 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.108 0 0
1 73 TRP QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 74 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 74 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
stop_
save_
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