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 |
|
|
413327 |
2com   |
10011 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2com
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.036
_Stereo_assign_list.Total_e_high_states 485.601
_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 10 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 13 VAL QG 7 no 100.0 100.0 10.689 10.689 0.000 37 12 no 0.015 0 0
1 18 PHE QB 87 no 100.0 100.0 1.438 1.438 0.000 8 1 no 0.012 0 0
1 19 GLN QB 94 no 100.0 100.0 2.533 2.533 0.000 7 3 no 0.011 0 0
1 19 GLN QE 119 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0
1 22 LEU QB 92 no 100.0 100.0 1.048 1.048 0.000 8 5 no 0.002 0 0
1 22 LEU QD 19 no 100.0 100.0 12.112 12.112 0.000 22 6 no 0.038 0 0
1 23 PRO QB 37 no 100.0 100.0 1.631 1.631 0.000 16 7 no 0.034 0 0
1 23 PRO QD 57 no 100.0 100.0 1.658 1.658 0.000 12 5 no 0.001 0 0
1 23 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 24 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 ARG QB 62 no 100.0 99.6 0.380 0.381 0.002 11 3 no 0.150 0 0
1 26 ARG QG 91 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.137 0 0
1 27 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 27 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.010 0 0
1 30 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 30 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.078 0 0
1 31 GLU QB 26 no 100.0 100.0 0.934 0.934 0.000 19 0 no 0.001 0 0
1 31 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 35 PHE QB 21 no 100.0 100.0 1.932 1.932 0.000 21 5 no 0.026 0 0
1 36 PRO QB 116 no 100.0 100.0 0.122 0.122 0.000 4 0 no 0.000 0 0
1 36 PRO QD 73 no 100.0 100.0 1.148 1.148 0.000 9 0 no 0.003 0 0
1 37 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 39 ILE QG 76 no 100.0 100.0 0.996 0.996 0.000 9 2 no 0.012 0 0
1 40 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QB 115 no 100.0 100.0 1.988 1.988 0.000 4 0 no 0.003 0 0
1 42 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 PRO QG 113 no 100.0 100.0 1.517 1.517 0.000 4 0 no 0.004 0 0
1 43 GLN QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLN QB 63 no 100.0 100.0 0.727 0.727 0.000 11 4 no 0.000 0 0
1 46 GLN QE 25 no 100.0 100.0 2.110 2.110 0.000 20 7 no 0.014 0 0
1 46 GLN QG 24 no 100.0 100.0 4.477 4.477 0.000 20 4 no 0.000 0 0
1 47 LYS QB 52 no 100.0 100.0 1.766 1.766 0.000 13 4 no 0.013 0 0
1 47 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 48 VAL QG 9 no 100.0 100.0 31.271 31.271 0.000 31 7 no 0.009 0 0
1 49 PHE QB 14 no 100.0 100.0 1.819 1.819 0.000 24 5 no 0.005 0 0
1 50 LEU QB 50 no 100.0 100.0 2.159 2.159 0.000 13 3 no 0.008 0 0
1 50 LEU QD 1 no 100.0 100.0 51.197 51.198 0.001 56 18 no 0.088 0 0
1 52 ILE QG 38 no 100.0 100.0 2.144 2.144 0.000 15 5 no 0.027 0 0
1 53 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 53 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.088 0 0
1 53 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 55 ARG QD 90 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.108 0 0
1 55 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 57 LEU QB 43 no 100.0 100.0 2.688 2.688 0.000 14 4 no 0.003 0 0
1 57 LEU QD 15 no 100.0 100.0 25.410 25.410 0.000 24 8 no 0.023 0 0
1 58 GLN QB 48 no 100.0 100.0 2.841 2.841 0.000 13 2 no 0.005 0 0
1 58 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.006 0 0
1 58 GLN QG 27 no 100.0 100.0 2.050 2.050 0.000 19 5 no 0.006 0 0
1 59 LEU QB 41 no 100.0 100.0 2.113 2.113 0.000 15 9 no 0.007 0 0
1 59 LEU QD 10 no 100.0 100.0 11.497 11.497 0.000 30 13 no 0.013 0 0
1 60 TRP QB 34 no 100.0 100.0 1.432 1.432 0.000 17 4 no 0.000 0 0
1 61 LEU QB 67 no 100.0 100.0 2.305 2.305 0.000 10 2 no 0.012 0 0
1 61 LEU QD 18 no 100.0 100.0 22.392 22.392 0.000 22 6 no 0.007 0 0
1 62 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 63 ASN QB 60 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.082 0 0
1 63 ASN QD 47 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.128 0 0
1 64 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 36 no 100.0 100.0 3.457 3.458 0.000 16 5 no 0.023 0 0
1 64 PRO QG 118 no 100.0 100.0 1.284 1.285 0.000 4 1 no 0.028 0 0
1 65 LYS QB 72 no 100.0 100.0 0.757 0.757 0.000 9 0 no 0.007 0 0
1 65 LYS QG 75 no 100.0 99.8 1.459 1.462 0.003 9 2 no 0.166 0 0
1 66 ILE QG 30 no 100.0 100.0 2.161 2.162 0.000 18 8 no 0.027 0 0
1 67 GLN QB 56 no 100.0 100.0 0.841 0.841 0.000 12 5 no 0.000 0 0
1 67 GLN QE 46 no 100.0 100.0 4.127 4.128 0.000 14 5 no 0.018 0 0
1 67 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.011 0 0
1 68 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 68 LEU QD 3 no 100.0 100.0 27.660 27.660 0.000 46 14 no 0.014 0 0
1 70 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QB 86 no 100.0 100.0 1.083 1.083 0.000 8 1 no 0.000 0 0
1 71 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 74 LEU QB 29 no 100.0 99.9 2.816 2.818 0.002 18 5 no 0.064 0 0
1 74 LEU QD 11 no 100.0 100.0 29.188 29.188 0.000 28 7 no 0.028 0 0
1 75 GLN QG 65 no 100.0 100.0 2.076 2.076 0.000 10 2 no 0.002 0 0
1 76 GLN QB 45 no 100.0 100.0 4.224 4.224 0.000 14 5 no 0.010 0 0
1 76 GLN QE 31 no 100.0 100.0 2.149 2.149 0.000 18 9 no 0.023 0 0
1 76 GLN QG 49 no 100.0 100.0 0.988 0.988 0.000 13 3 no 0.016 0 0
1 77 LEU QB 13 no 100.0 100.0 2.952 2.952 0.000 25 11 no 0.008 0 0
1 77 LEU QD 4 no 100.0 100.0 24.437 24.438 0.001 43 16 no 0.038 0 0
1 78 GLU QB 64 no 100.0 100.0 2.846 2.846 0.000 10 0 no 0.016 0 0
1 78 GLU QG 32 no 100.0 100.0 1.620 1.620 0.000 17 3 no 0.037 0 0
1 80 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 80 PRO QD 74 no 100.0 100.0 2.390 2.390 0.000 9 1 no 0.008 0 0
1 80 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 TYR QB 20 no 100.0 100.0 2.047 2.047 0.000 22 10 no 0.010 0 0
1 82 ASN QB 16 no 100.0 100.0 2.356 2.356 0.000 24 14 no 0.028 0 0
1 82 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 84 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.017 0 0
1 86 VAL QG 23 no 100.0 100.0 6.550 6.550 0.000 21 7 no 0.040 0 0
1 87 LEU QB 28 no 100.0 99.9 1.363 1.365 0.002 19 10 no 0.181 0 0
1 87 LEU QD 6 no 100.0 100.0 21.674 21.674 0.000 40 15 no 0.017 0 0
1 88 VAL QG 5 no 100.0 100.0 38.704 38.704 0.000 42 9 no 0.028 0 0
1 89 HIS QB 33 no 100.0 100.0 1.806 1.807 0.000 17 4 no 0.040 0 0
1 90 ARG QB 42 no 100.0 100.0 2.795 2.795 0.000 14 4 no 0.000 0 0
1 90 ARG QD 53 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.138 0 0
1 90 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 91 VAL QG 2 no 100.0 100.0 29.856 29.856 0.000 48 6 no 0.025 0 0
1 93 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 95 LEU QB 22 no 100.0 100.0 3.150 3.150 0.000 21 6 no 0.007 0 0
1 95 LEU QD 8 no 100.0 100.0 18.245 18.245 0.000 34 8 no 0.009 0 0
1 96 GLU QB 35 no 100.0 100.0 1.961 1.961 0.000 16 3 no 0.003 0 0
1 97 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 100 LEU QB 51 no 100.0 100.0 0.612 0.612 0.000 13 4 no 0.017 0 0
1 100 LEU QD 12 no 100.0 100.0 10.576 10.578 0.002 27 9 no 0.181 0 0
1 101 ILE QG 40 no 100.0 100.0 2.598 2.598 0.000 15 7 no 0.000 0 0
1 102 ASN QB 77 no 100.0 100.0 2.834 2.834 0.000 9 4 no 0.001 0 0
1 102 ASN QD 17 no 100.0 100.0 1.621 1.621 0.000 23 11 no 0.018 0 0
1 103 PHE QB 78 no 100.0 100.0 0.419 0.419 0.000 8 0 no 0.042 0 0
1 104 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ILE QG 61 no 100.0 100.0 0.605 0.605 0.000 11 1 no 0.000 0 0
1 106 TYR QB 109 no 100.0 100.0 4.621 4.623 0.001 4 0 no 0.128 0 0
1 107 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 108 ARG QB 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 109 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 110 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 111 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 112 LEU QB 59 no 100.0 0.0 0.000 0.007 0.007 12 8 no 0.173 0 0
1 112 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.044 0 0
1 113 PRO QD 39 no 100.0 99.6 1.142 1.146 0.004 15 6 no 0.194 0 0
1 113 PRO QG 120 no 100.0 100.0 0.985 0.985 0.000 2 0 no 0.003 0 0
stop_
save_
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