NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392436 |
1q0v   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q0v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.138
_Stereo_assign_list.Total_e_high_states 4.412
_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 2 ASP QB 82 no 55.0 8.5 0.049 0.577 0.528 2 1 yes 1.598 5 6
1 4 ASP QB 56 no 90.0 19.3 0.002 0.012 0.010 5 1 no 0.307 0 0
1 5 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 SER QB 64 no 95.0 98.7 0.001 0.001 0.000 4 3 no 0.159 0 0
1 8 PRO QB 25 no 95.0 23.7 0.003 0.013 0.010 11 9 no 0.281 0 0
1 8 PRO QD 1 no 100.0 3.0 0.000 0.003 0.002 20 12 no 0.159 0 0
1 8 PRO QG 14 no 100.0 100.0 0.005 0.005 0.000 14 13 no 0.096 0 0
1 9 GLU QB 89 no 40.0 61.9 0.013 0.021 0.008 2 2 no 0.281 0 0
1 11 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 GLU QG 45 no 75.0 73.6 0.040 0.054 0.014 8 5 no 0.679 0 1
1 13 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 13 GLU QG 80 no 15.0 85.4 0.040 0.047 0.007 2 1 no 0.354 0 0
1 14 LEU QB 10 no 100.0 96.7 0.086 0.089 0.003 14 8 no 0.167 0 0
1 14 LEU QD 3 no 95.0 97.2 0.936 0.963 0.027 17 13 no 0.566 0 1
1 15 ILE QG 12 no 100.0 100.0 0.050 0.050 0.000 14 11 no 0.000 0 0
1 16 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 16 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 16 ARG QG 2 no 60.0 45.8 0.018 0.038 0.021 18 12 no 0.267 0 0
1 17 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 17 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LYS QG 42 no 5.0 48.9 0.001 0.002 0.001 9 7 no 0.109 0 0
1 19 ILE QG 5 no 45.0 95.4 0.238 0.250 0.012 15 9 no 0.283 0 0
1 20 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 20 GLU QG 61 no 95.0 0.4 0.000 0.000 0.000 4 1 no 0.034 0 0
1 21 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 21 LEU QD 51 no 35.0 48.4 0.037 0.077 0.040 7 6 no 0.638 0 2
1 22 SER QB 76 no 100.0 73.6 0.000 0.000 0.000 2 0 no 0.055 0 0
1 23 LEU QB 34 no 95.0 94.1 0.001 0.001 0.000 10 7 no 0.109 0 0
1 23 LEU QD 16 no 100.0 100.0 0.912 0.913 0.000 12 7 no 0.047 0 0
1 24 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 LYS QG 36 no 5.0 100.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 25 GLU QB 30 no 70.0 86.5 0.217 0.251 0.034 10 4 no 0.578 0 1
1 25 GLU QG 41 no 85.0 56.6 0.011 0.020 0.009 9 6 no 0.389 0 0
1 27 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 27 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 ARG QG 44 no 10.0 100.0 0.002 0.002 0.000 9 8 no 0.000 0 0
1 28 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 29 SER QB 60 no 100.0 100.0 0.014 0.014 0.000 4 1 no 0.289 0 0
1 31 SER QB 104 no 15.0 45.6 0.002 0.004 0.002 1 1 no 0.221 0 0
1 32 SER QB 49 no 100.0 87.4 0.016 0.018 0.002 7 5 no 0.284 0 0
1 33 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 PRO QB 24 no 100.0 69.7 0.001 0.002 0.001 11 9 no 0.149 0 0
1 34 PRO QD 47 no 45.0 49.6 0.015 0.031 0.015 8 6 no 0.284 0 0
1 35 ILE QG 32 no 5.0 60.6 0.000 0.000 0.000 10 5 no 0.010 0 0
1 37 PRO QB 9 no 65.0 94.9 0.024 0.025 0.001 15 14 no 0.149 0 0
1 37 PRO QD 6 no 40.0 58.4 0.007 0.011 0.005 15 10 no 0.302 0 0
1 37 PRO QG 29 no 35.0 100.0 0.012 0.012 0.000 11 11 no 0.000 0 0
1 38 VAL QG 63 no 10.0 1.7 0.000 0.005 0.005 4 2 no 0.302 0 0
1 39 VAL QG 59 no 70.0 14.2 0.005 0.039 0.033 4 1 no 0.427 0 0
1 40 GLU QB 22 no 10.0 0.1 0.000 0.009 0.009 11 7 no 0.404 0 0
1 40 GLU QG 57 no 95.0 36.9 0.002 0.005 0.003 5 3 no 0.302 0 0
1 42 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 43 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 44 GLU QB 23 no 85.0 65.2 0.008 0.012 0.004 11 9 no 0.404 0 0
1 44 GLU QG 62 no 10.0 37.6 0.003 0.007 0.005 4 2 no 0.302 0 0
1 45 VAL QG 67 no 100.0 100.0 0.002 0.002 0.000 3 1 no 0.198 0 0
1 46 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 LYS QG 93 no 100.0 42.4 0.000 0.000 0.000 1 0 no 0.023 0 0
1 47 ARG QB 31 no 90.0 4.2 0.000 0.009 0.009 10 5 no 0.404 0 0
1 47 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 GLN QB 55 no 5.0 97.5 0.001 0.001 0.000 5 1 no 0.020 0 0
1 49 GLU QB 11 no 45.0 54.5 0.025 0.045 0.021 14 11 no 0.528 0 1
1 50 ILE QG 15 no 95.0 97.8 0.004 0.004 0.000 13 6 no 0.126 0 0
1 51 GLU QB 17 no 90.0 74.0 0.028 0.038 0.010 12 10 no 0.477 0 0
1 51 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 GLU QB 28 no 95.0 5.3 0.000 0.009 0.008 11 11 no 0.273 0 0
1 52 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 GLU QB 27 no 95.0 84.3 0.007 0.009 0.001 11 11 no 0.273 0 0
1 54 GLU QB 35 no 90.0 48.1 0.008 0.017 0.009 10 8 no 0.404 0 0
1 54 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 ASP QB 53 no 30.0 31.1 0.012 0.039 0.027 6 1 no 0.509 0 1
1 56 PRO QB 40 no 5.0 100.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 56 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 57 ASP QB 54 no 20.0 99.2 0.047 0.048 0.000 6 2 no 0.087 0 0
1 58 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 58 LEU QD 4 no 45.0 28.7 0.031 0.106 0.076 16 9 no 0.638 0 4
1 59 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 62 ILE QG 7 no 30.0 54.6 0.003 0.005 0.002 15 11 no 0.148 0 0
1 64 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 LEU QB 8 no 40.0 85.7 0.093 0.108 0.015 15 12 no 0.308 0 0
1 66 LEU QD 26 no 30.0 38.6 0.028 0.074 0.045 11 10 no 0.613 0 2
1 67 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 67 ARG QG 13 no 45.0 53.4 0.016 0.030 0.014 14 13 no 0.267 0 0
1 68 GLU QG 50 no 5.0 72.0 0.003 0.004 0.001 7 6 no 0.111 0 0
1 70 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 GLU QB 78 no 10.0 96.0 0.000 0.000 0.000 2 1 no 0.014 0 0
1 71 GLU QG 33 no 90.0 53.8 0.001 0.003 0.001 10 7 no 0.165 0 0
1 73 LYS QB 37 no 15.0 1.5 0.001 0.055 0.054 9 4 no 0.602 0 3
1 73 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 74 LEU QB 20 no 100.0 88.3 0.147 0.166 0.019 11 6 no 0.267 0 0
1 75 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 ARG QG 19 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 76 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 77 GLU QG 43 no 85.0 66.7 0.001 0.001 0.000 9 8 no 0.111 0 0
1 78 ARG QB 46 no 80.0 76.0 0.044 0.057 0.014 8 6 no 0.595 0 2
1 78 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 79 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 80 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
stop_
save_
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