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 |
|
|
633245 |
6c2u   |
30394 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6c2u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.658
_Stereo_assign_list.Total_e_high_states 195.436
_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 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 1 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.069 0 0
1 2 ARG QB 27 no 100.0 99.9 3.685 3.690 0.005 14 4 no 0.103 0 0
1 2 ARG QD 38 no 100.0 0.0 0.000 0.042 0.042 10 2 no 0.262 0 0
1 2 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 ILE QG 13 no 100.0 99.7 5.069 5.084 0.015 19 2 no 0.221 0 0
1 6 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 7 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 9 GLY QA 5 no 100.0 99.7 2.980 2.990 0.009 30 11 no 0.088 0 0
1 10 PRO QB 41 no 100.0 99.6 1.735 1.742 0.007 9 1 no 0.088 0 0
1 10 PRO QD 10 no 100.0 99.7 4.454 4.467 0.012 23 5 no 0.098 0 0
1 10 PRO QG 37 no 100.0 99.9 4.854 4.857 0.003 10 2 no 0.061 0 0
1 12 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 11 no 100.0 99.9 8.028 8.037 0.009 22 8 no 0.098 0 0
1 18 LEU QD 6 no 100.0 100.0 14.798 14.803 0.005 29 6 no 0.062 0 0
1 19 ASP QB 4 no 100.0 99.8 4.488 4.497 0.009 30 5 no 0.082 0 0
1 20 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 21 LEU QB 19 no 100.0 99.9 2.288 2.291 0.003 17 2 no 0.067 0 0
1 21 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 ARG QB 61 no 100.0 99.9 2.918 2.921 0.002 6 1 no 0.076 0 0
1 23 ARG QD 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 23 ARG QG 42 no 100.0 99.7 0.526 0.527 0.002 9 3 no 0.068 0 0
1 24 LYS QG 51 no 100.0 99.9 0.856 0.857 0.001 7 0 no 0.035 0 0
1 26 LYS QB 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.067 0 0
1 27 GLU QB 58 no 100.0 99.4 0.583 0.586 0.004 6 0 no 0.106 0 0
1 27 GLU QG 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.156 0 0
1 29 VAL QG 30 no 100.0 0.0 0.000 0.016 0.016 12 2 no 0.135 0 0
1 30 PRO QB 40 no 100.0 99.9 2.229 2.232 0.003 9 0 no 0.080 0 0
1 30 PRO QD 9 no 100.0 99.3 3.027 3.050 0.022 23 4 no 0.138 0 0
1 30 PRO QG 34 no 100.0 100.0 3.889 3.889 0.000 11 2 no 0.016 0 0
1 31 ASP QB 39 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.138 0 0
1 33 GLU QB 29 no 100.0 99.9 2.677 2.680 0.003 12 2 no 0.063 0 0
1 34 ILE QG 26 no 100.0 99.8 4.190 4.197 0.008 14 0 no 0.100 0 0
1 35 ARG QB 24 no 100.0 99.8 1.483 1.486 0.003 15 4 no 0.070 0 0
1 35 ARG QD 48 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.112 0 0
1 35 ARG QG 47 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.136 0 0
1 37 VAL QG 18 no 100.0 0.0 0.000 0.015 0.015 18 4 no 0.233 0 0
1 40 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 50 no 100.0 99.8 2.517 2.522 0.005 7 0 no 0.110 0 0
1 41 GLU QG 22 no 100.0 94.4 3.481 3.686 0.205 15 1 no 0.497 0 0
1 42 ASP QB 2 no 100.0 99.0 5.095 5.148 0.053 33 6 no 0.342 0 0
1 44 LYS QB 74 no 100.0 99.9 2.693 2.695 0.002 4 1 no 0.074 0 0
1 44 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 46 VAL QG 3 no 100.0 100.0 24.021 24.026 0.005 32 8 no 0.136 0 0
1 48 GLU QB 43 no 100.0 100.0 5.725 5.726 0.001 8 0 no 0.070 0 0
1 48 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 32 no 100.0 100.0 5.384 5.385 0.001 11 1 no 0.084 0 0
1 52 ARG QB 57 no 100.0 100.0 1.244 1.244 0.000 6 0 no 0.028 0 0
1 53 ARG QB 49 no 100.0 100.0 2.092 2.092 0.000 7 0 no 0.050 0 0
1 53 ARG QG 17 no 100.0 99.5 5.363 5.391 0.028 18 3 no 0.212 0 0
1 54 ASN QB 20 no 100.0 99.1 3.798 3.833 0.035 17 5 no 0.212 0 0
1 54 ASN QD 52 no 95.0 99.7 0.919 0.922 0.003 7 1 no 0.073 0 0
1 56 ASP QB 8 no 100.0 98.7 0.773 0.783 0.010 25 7 no 0.179 0 0
1 57 ILE QG 7 no 100.0 100.0 3.904 3.904 0.000 28 8 no 0.026 0 0
1 58 VAL QG 12 no 100.0 100.0 13.181 13.184 0.003 19 2 no 0.054 0 0
1 60 ILE QG 15 no 100.0 99.9 3.267 3.271 0.004 18 0 no 0.129 0 0
1 62 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 63 PRO QB 53 no 100.0 99.9 1.094 1.096 0.001 7 2 no 0.092 0 0
1 63 PRO QD 33 no 100.0 99.9 3.363 3.365 0.002 11 2 no 0.056 0 0
1 68 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 71 LEU QB 16 no 100.0 100.0 2.051 2.051 0.000 18 2 no 0.031 0 0
1 71 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.038 0 0
1 74 ILE QG 35 no 100.0 100.0 2.129 2.129 0.000 10 0 no 0.019 0 0
1 75 VAL QG 56 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.114 0 0
1 78 ILE QG 21 no 100.0 99.6 2.866 2.878 0.013 15 1 no 0.103 0 0
1 79 ILE QG 23 no 100.0 100.0 4.914 4.915 0.001 15 2 no 0.045 0 0
1 81 ARG QB 77 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.193 0 0
1 83 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 87 ILE QG 25 no 100.0 99.9 2.014 2.015 0.001 14 0 no 0.054 0 0
1 88 GLU QB 65 no 100.0 100.0 2.257 2.257 0.000 5 0 no 0.013 0 0
1 89 VAL QG 55 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 99 VAL QG 68 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.094 0 0
1 104 GLY QA 44 no 100.0 99.5 1.613 1.622 0.009 8 1 no 0.110 0 0
1 106 TRP QB 1 no 100.0 99.8 5.115 5.126 0.011 34 7 no 0.093 0 0
1 107 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 108 LEU QB 31 no 100.0 99.9 2.679 2.680 0.001 12 5 no 0.097 0 0
1 108 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.048 0 0
1 109 GLU QB 45 no 100.0 99.9 3.775 3.777 0.002 8 2 no 0.073 0 0
1 109 GLU QG 14 no 100.0 99.8 2.696 2.702 0.006 19 5 no 0.144 0 0
1 110 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 HIS QB 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
stop_
save_
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