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 |
|
|
427093 |
2hh8   |
7274 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hh8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 8.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.346
_Stereo_assign_list.Total_e_high_states 152.031
_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 7 ASP QB 40 yes 95.0 98.1 0.122 0.124 0.002 8 2 no 0.168 0 0
1 8 GLN QB 61 no 100.0 88.9 0.006 0.006 0.001 6 2 no 0.225 0 0
1 8 GLN QE 107 no 85.0 99.9 0.460 0.460 0.000 3 2 no 0.072 0 0
1 8 GLN QG 23 no 25.0 68.2 0.003 0.004 0.001 12 4 no 0.090 0 0
1 9 VAL QG 18 no 100.0 97.4 4.345 4.461 0.116 16 7 no 0.076 0 0
1 10 VAL QG 21 no 100.0 100.0 6.572 6.573 0.002 13 4 no 0.107 0 0
1 11 ILE QG 66 yes 100.0 99.9 0.199 0.199 0.000 5 0 no 0.032 0 0
1 12 PHE QB 25 yes 100.0 99.4 0.116 0.117 0.001 11 7 no 0.074 0 0
1 13 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 15 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 11 no 100.0 100.0 3.341 3.341 0.001 21 5 no 0.080 0 0
1 20 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 138 no 100.0 100.0 0.030 0.030 0.000 1 0 no 0.669 0 1
1 23 LEU QD 13 no 100.0 99.9 2.247 2.250 0.003 20 7 no 0.117 0 0
1 24 ASN QD 87 no 45.0 98.2 0.111 0.113 0.002 4 0 no 0.132 0 0
1 25 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 TRP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 29 TYR QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 SER QB 128 no 90.0 95.3 0.006 0.006 0.000 2 0 no 0.116 0 0
1 31 GLU QB 57 no 100.0 100.0 0.034 0.034 0.000 6 0 no 0.446 0 0
1 31 GLU QG 27 yes 90.0 96.2 0.214 0.222 0.008 10 0 no 0.246 0 0
1 32 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 32 LEU QD 10 no 100.0 100.0 8.048 8.049 0.001 23 0 no 0.085 0 0
1 33 LYS QB 86 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.186 0 0
1 34 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QG 84 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.161 0 0
1 35 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 36 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 36 ASN QD 68 no 100.0 100.0 0.001 0.001 0.000 5 4 no 0.094 0 0
1 37 VAL QG 24 no 100.0 100.0 8.873 8.874 0.001 11 1 no 0.064 0 0
1 39 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.063 0 0
1 40 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.008 0 0
1 41 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.018 0 0
1 42 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.052 0 0
1 43 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 8 no 100.0 99.9 9.043 9.052 0.009 26 6 no 0.260 0 0
1 47 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 47 GLU QG 105 no 95.0 98.4 0.086 0.088 0.001 3 0 no 0.807 0 3
1 48 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 48 ASN QD 104 no 20.0 99.6 0.226 0.227 0.001 3 0 no 0.101 0 0
1 49 VAL QG 3 no 100.0 100.0 12.323 12.323 0.000 30 8 no 0.015 0 0
1 50 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 51 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 VAL QG 16 no 100.0 99.9 4.613 4.616 0.003 16 0 no 0.141 0 0
1 53 LEU QB 35 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.104 0 0
1 53 LEU QD 15 no 100.0 99.9 8.354 8.360 0.006 17 2 no 0.245 0 0
1 54 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 55 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 57 ASN QB 103 no 15.0 82.4 0.000 0.000 0.000 3 0 no 0.016 0 0
1 57 ASN QD 93 no 10.0 33.5 0.000 0.000 0.000 4 2 no 0.054 0 0
1 59 VAL QG 7 no 100.0 100.0 9.337 9.338 0.001 28 13 no 0.082 0 0
1 60 LEU QD 47 no 70.0 99.7 0.433 0.435 0.002 7 0 no 0.072 0 0
1 61 LEU QB 67 no 95.0 97.1 0.045 0.046 0.001 5 2 no 0.509 0 1
1 61 LEU QD 4 no 100.0 100.0 7.416 7.416 0.001 30 10 no 0.074 0 0
1 62 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 102 no 30.0 99.1 0.071 0.072 0.001 3 0 no 0.103 0 0
1 65 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 66 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 68 VAL QG 54 no 70.0 99.9 0.249 0.250 0.000 6 0 no 0.058 0 0
1 70 VAL QG 9 no 100.0 100.0 7.678 7.681 0.003 24 2 no 0.180 0 0
1 72 PHE QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.072 0 0
1 75 ASP QB 20 no 100.0 98.5 0.055 0.056 0.001 13 1 no 0.565 0 1
1 76 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 76 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 76 ARG QG 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 77 HIS QB 118 yes 100.0 100.0 0.221 0.221 0.000 2 0 no 0.000 0 0
1 78 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 14 no 100.0 99.1 5.528 5.581 0.052 18 6 no 0.565 0 1
1 79 ILE QG 108 no 100.0 100.0 0.087 0.087 0.000 3 3 no 0.000 0 0
1 80 GLU QB 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 80 GLU QG 101 yes 95.0 100.0 0.126 0.126 0.000 3 0 no 0.016 0 0
1 83 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASN QB 53 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.082 0 0
1 84 ASN QD 116 no 60.0 99.9 0.166 0.166 0.000 2 0 no 0.046 0 0
1 85 LYS QB 46 yes 95.0 99.9 0.416 0.417 0.001 7 0 no 0.099 0 0
1 86 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 86 LEU QD 6 no 100.0 100.0 9.535 9.540 0.004 28 8 no 0.198 0 0
1 89 ARG QB 52 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.142 0 0
1 90 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ILE QG 51 yes 100.0 99.9 0.319 0.319 0.000 6 0 no 0.062 0 0
1 93 PHE QB 59 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.062 0 0
1 94 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 94 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 95 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.049 0 0
1 97 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.062 0 0
1 98 ARG QG 112 no 95.0 99.8 0.059 0.059 0.000 2 0 no 0.683 0 2
1 99 ASN QB 28 yes 100.0 99.8 0.101 0.101 0.000 10 3 no 0.043 0 0
1 99 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 100 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 100 LEU QD 2 no 90.0 94.9 1.723 1.815 0.092 31 7 yes 1.007 1 2
1 104 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 105 VAL QG 1 no 100.0 100.0 11.085 11.086 0.001 42 15 no 0.050 0 0
1 106 PHE QB 49 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.118 0 0
1 107 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ARG QD 75 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 108 TRP QB 45 yes 100.0 100.0 1.883 1.883 0.001 7 0 no 0.078 0 0
1 109 VAL QG 5 no 100.0 100.0 16.369 16.373 0.004 28 8 no 0.262 0 0
1 111 ASN QB 29 no 100.0 98.4 0.006 0.007 0.000 9 1 no 0.262 0 0
1 111 ASN QD 136 no 5.0 91.0 0.000 0.000 0.000 1 0 no 0.026 0 0
1 112 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 115 GLN QE 30 no 35.0 98.8 0.088 0.089 0.001 9 4 no 0.087 0 0
1 115 GLN QG 63 no 90.0 99.5 0.012 0.012 0.000 6 4 no 0.310 0 0
1 116 LYS QB 64 yes 100.0 100.0 1.483 1.483 0.000 5 0 no 0.029 0 0
1 116 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 117 ARG QB 26 yes 100.0 99.8 0.153 0.153 0.000 10 0 no 0.040 0 0
1 118 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.063 0 0
1 119 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 120 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 122 PHE QB 100 no 100.0 100.0 0.031 0.031 0.000 3 0 no 0.380 0 0
1 123 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 124 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 125 SER QB 32 no 85.0 99.8 0.058 0.058 0.000 8 0 no 0.699 0 2
1 126 LEU QB 99 no 100.0 100.0 0.006 0.006 0.000 3 0 no 0.330 0 0
1 126 LEU QD 17 no 100.0 100.0 1.406 1.406 0.000 16 2 no 0.028 0 0
1 127 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LEU QD 12 no 100.0 100.0 6.166 6.168 0.002 20 3 no 0.074 0 0
1 128 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 132 ILE QG 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 133 GLN QB 135 no 5.0 99.7 0.000 0.000 0.000 1 0 no 0.004 0 0
1 133 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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