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 |
|
|
611376 |
5h7p   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5h7p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.432
_Stereo_assign_list.Total_e_high_states 30.939
_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 ASN QB 65 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.097 0 0
1 8 VAL QG 73 no 100.0 100.0 3.491 3.492 0.002 1 0 no 0.059 0 0
1 9 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 ASP QB 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 15 PHE QB 64 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.093 0 0
1 15 PHE QD 71 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.225 0 0
1 16 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 12 no 100.0 100.0 0.788 0.788 0.000 6 0 no 0.000 0 0
1 22 ILE QG 18 no 5.0 90.3 0.004 0.004 0.000 5 0 no 0.085 0 0
1 28 GLN QG 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 32 VAL QG 61 no 100.0 100.0 3.270 3.270 0.000 2 0 no 0.011 0 0
1 34 LEU QD 9 no 10.0 97.3 0.078 0.080 0.002 7 0 no 0.099 0 0
1 36 LEU QD 1 no 100.0 99.7 4.654 4.669 0.015 13 0 no 0.168 0 0
1 40 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 51 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 17 no 90.0 100.0 0.192 0.192 0.000 5 0 no 0.000 0 0
1 54 ASP QB 29 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.151 0 0
1 60 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 67 SER QB 55 no 45.0 96.9 0.237 0.245 0.008 2 0 no 0.124 0 0
1 70 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 SER QB 52 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.089 0 0
1 74 LYS QB 51 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.106 0 0
1 76 LEU QB 27 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.126 0 0
1 82 LEU QB 50 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.116 0 0
1 83 ILE QG 5 no 100.0 3.0 0.002 0.062 0.060 8 0 no 0.251 0 0
1 84 HIS QB 49 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.151 0 0
1 85 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 MET QB 46 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.107 0 0
1 100 LEU QB 45 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
1 101 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ASN QB 25 no 35.0 70.3 0.018 0.026 0.008 4 0 no 0.105 0 0
1 105 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 LYS QB 43 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.112 0 0
1 106 LYS QG 42 no 15.0 48.5 0.022 0.046 0.024 2 0 no 0.198 0 0
1 108 LEU QD 8 no 100.0 100.0 4.498 4.498 0.000 7 0 no 0.013 0 0
1 110 ASP QB 24 no 100.0 98.5 1.517 1.539 0.023 4 0 no 0.135 0 0
1 112 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 TRP QB 23 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.146 0 0
1 114 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 VAL QG 6 no 100.0 98.2 3.654 3.719 0.065 8 1 no 0.272 0 0
1 116 MET QB 22 no 100.0 99.2 1.017 1.024 0.008 4 0 no 0.097 0 0
1 116 MET QG 3 no 100.0 99.8 0.712 0.714 0.002 9 1 no 0.122 0 0
1 117 LEU QD 70 no 65.0 100.0 1.256 1.256 0.000 1 0 no 0.000 0 0
1 119 ARG QB 69 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.103 0 0
1 119 ARG QG 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 TRP QB 38 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.189 0 0
1 123 CYS QB 68 no 85.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0
1 125 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 PHE QB 16 no 95.0 99.7 1.192 1.195 0.004 5 0 no 0.107 0 0
1 132 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 135 TRP QB 21 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.139 0 0
1 136 LYS QB 19 no 90.0 55.8 0.002 0.004 0.002 5 2 no 0.127 0 0
1 136 LYS QG 66 no 100.0 0.0 0.000 0.004 0.004 2 2 no 0.127 0 0
1 138 ASN QB 2 no 100.0 98.1 1.729 1.763 0.034 10 4 no 0.142 0 0
1 138 ASN QD 15 no 100.0 99.3 0.704 0.709 0.005 6 4 no 0.145 0 0
1 145 ASN QB 4 no 100.0 96.6 0.419 0.434 0.015 8 0 no 0.123 0 0
1 145 ASN QD 35 no 100.0 100.0 0.252 0.252 0.000 2 0 no 0.000 0 0
1 147 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.008 0 0
1 148 GLN QE 14 no 100.0 99.6 0.194 0.195 0.001 6 4 no 0.128 0 0
1 148 GLN QG 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 149 LYS QB 34 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.114 0 0
1 149 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 LEU QD 7 no 80.0 100.0 0.581 0.581 0.000 7 0 no 0.035 0 0
1 167 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
stop_
save_
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