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 |
|
|
426588 |
2haj   |
6284 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2haj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.183
_Stereo_assign_list.Total_e_high_states 20.511
_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 19 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 20 ILE QG 30 no 95.0 83.6 0.025 0.029 0.005 10 0 no 0.137 0 0
1 21 LEU QB 80 no 95.0 99.0 0.027 0.027 0.000 6 0 no 0.072 0 0
1 21 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 38 12 no 0.000 0 0
1 22 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLY QA 14 no 95.0 100.0 0.019 0.019 0.000 17 4 no 0.000 0 0
1 24 LEU QB 46 no 100.0 100.0 0.274 0.274 0.000 9 1 no 0.000 0 0
1 24 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 25 LEU QB 25 no 70.0 100.0 0.062 0.062 0.000 11 0 no 0.000 0 0
1 25 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 26 VAL QG 4 no 100.0 100.0 2.035 2.035 0.000 32 12 no 0.000 0 0
1 27 GLN QB 115 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.090 0 0
1 27 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 ASN QB 60 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.086 0 0
1 29 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.052 0 0
1 30 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 59 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.072 0 0
1 31 LEU QD 1 no 100.0 100.0 6.176 6.176 0.000 43 11 no 0.000 0 0
1 34 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 34 LEU QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 9 no 100.0 100.0 0.294 0.294 0.000 21 3 no 0.000 0 0
1 38 LEU QB 114 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.078 0 0
1 38 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 ASN QB 79 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.114 0 0
1 40 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 41 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 41 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 42 ASP QB 28 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.081 0 0
1 43 GLU QB 40 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.160 0 0
1 43 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 45 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 46 LEU QB 45 no 100.0 98.1 0.490 0.500 0.009 9 0 no 0.110 0 0
1 46 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 GLY QA 135 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 49 LEU QB 57 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.087 0 0
1 49 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 50 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 51 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 53 ARG QB 23 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.082 0 0
1 53 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QB 39 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.091 0 0
1 55 LEU QB 107 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.092 0 0
1 55 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 16 14 no 0.000 0 0
1 56 VAL QG 3 no 100.0 100.0 3.595 3.595 0.000 32 4 no 0.000 0 0
1 57 ASN QB 32 no 45.0 73.0 0.008 0.011 0.003 10 2 no 0.083 0 0
1 57 ASN QD 138 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.083 0 0
1 59 CYS QB 27 no 100.0 99.0 0.340 0.343 0.003 10 0 no 0.087 0 0
1 60 LEU QB 63 no 100.0 99.8 0.317 0.318 0.001 7 1 no 0.066 0 0
1 60 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 SER QB 105 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 62 GLN QB 86 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.076 0 0
1 63 PRO QB 134 no 100.0 98.6 0.127 0.128 0.002 2 0 no 0.085 0 0
1 65 LEU QB 104 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.081 0 0
1 65 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 22 14 no 0.000 0 0
1 68 GLY QA 89 no 100.0 98.3 0.008 0.009 0.000 5 0 no 0.041 0 0
1 69 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 LEU QB 64 no 95.0 55.5 0.002 0.003 0.001 7 2 no 0.083 0 0
1 70 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 71 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 71 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 GLU QB 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 73 HIS QB 52 no 100.0 99.9 0.165 0.165 0.000 8 0 no 0.064 0 0
1 74 TYR QB 18 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.063 0 0
1 75 ARG QB 62 no 100.0 98.9 0.550 0.556 0.006 7 0 no 0.078 0 0
1 75 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 75 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 83 LEU QB 31 no 100.0 100.0 0.298 0.298 0.000 10 2 no 0.046 0 0
1 83 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 30 20 no 0.000 0 0
1 84 GLU QB 102 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.088 0 0
1 85 LYS QB 77 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.079 0 0
1 86 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 87 SER QB 101 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 88 MET QB 100 no 95.0 93.8 0.075 0.080 0.005 4 0 no 0.084 0 0
1 88 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 89 TRP QB 21 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.076 0 0
1 90 ASP QB 98 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.090 0 0
1 91 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 92 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ASP QB 38 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.076 0 0
1 96 ASN QB 54 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.069 0 0
1 96 ASN QD 90 no 100.0 99.6 1.514 1.520 0.006 5 2 no 0.091 0 0
1 97 ILE QG 84 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.076 0 0
1 99 GLU QB 81 no 100.0 99.5 0.140 0.141 0.001 6 2 no 0.065 0 0
1 99 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 100 GLN QB 61 no 100.0 98.2 0.070 0.071 0.001 7 0 no 0.080 0 0
1 104 ASP QB 76 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.089 0 0
1 105 SER QB 37 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.090 0 0
1 106 LEU QB 75 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.083 0 0
1 106 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 107 ASN QB 50 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.095 0 0
1 107 ASN QD 96 no 100.0 99.9 0.551 0.551 0.000 4 0 no 0.079 0 0
1 108 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 109 MET QB 10 no 100.0 0.0 0.000 0.005 0.005 18 8 no 0.087 0 0
1 110 PHE QB 49 no 100.0 99.8 0.663 0.665 0.002 8 0 no 0.081 0 0
1 111 ASP QB 73 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.082 0 0
1 112 SER QB 48 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.076 0 0
1 113 LEU QB 72 no 100.0 99.9 1.736 1.737 0.001 6 0 no 0.062 0 0
1 113 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 114 LEU QB 15 no 100.0 99.6 0.307 0.308 0.001 16 6 no 0.082 0 0
1 114 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 115 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 116 LEU QD 47 no 95.0 100.0 0.458 0.458 0.000 8 0 no 0.000 0 0
1 117 ARG QB 36 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.083 0 0
1 117 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 119 GLU QB 69 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.094 0 0
1 119 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 120 GLU QB 68 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.092 0 0
1 120 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QB 42 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.075 0 0
1 121 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 122 ILE QG 56 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.086 0 0
1 126 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 HIS QB 94 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.091 0 0
1 130 LEU QB 128 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.094 0 0
1 130 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 132 ASN QB 93 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.085 0 0
1 133 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 133 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLU QB 55 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.084 0 0
1 134 GLU QG 126 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.229 0 0
1 135 ARG QB 67 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.073 0 0
1 135 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.080 0 0
1 138 LEU QB 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 138 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0
1 139 TRP QB 66 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.095 0 0
1 141 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 141 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 142 ASN QB 65 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.080 0 0
1 142 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 145 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
stop_
save_
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