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 |
|
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411841 |
2aya   |
6869 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aya
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_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 0.395
_Stereo_assign_list.Total_e_high_states 34.395
_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 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QB 143 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.090 0 0
1 5 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QB 110 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.098 0 0
1 8 LYS QD 109 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.079 0 0
1 8 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 11 GLU QB 87 no 100.0 100.0 0.864 0.864 0.000 5 0 no 0.082 0 0
1 11 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 86 no 100.0 100.0 0.273 0.273 0.000 5 0 no 0.034 0 0
1 12 LEU QD 14 no 40.0 100.0 0.152 0.152 0.000 16 2 no 0.000 0 0
1 15 LYS QB 36 no 90.0 44.4 0.038 0.085 0.047 9 2 no 0.308 0 0
1 15 LYS QD 77 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.079 0 0
1 15 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 49 no 65.0 21.7 0.025 0.115 0.090 8 1 no 0.462 0 0
1 16 LEU QD 12 no 65.0 100.0 0.018 0.018 0.000 19 5 no 0.000 0 0
1 19 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 21 ILE QG 139 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.074 0 0
1 22 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 22 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QB 28 no 80.0 92.9 0.065 0.070 0.005 11 0 no 0.080 0 0
1 23 ARG QD 48 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.094 0 0
1 24 ASP QB 47 no 95.0 96.8 2.610 2.697 0.087 8 0 no 0.284 0 0
1 25 PRO QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TRP QB 19 no 100.0 100.0 2.665 2.665 0.001 14 5 no 0.070 0 0
1 29 GLN QB 31 no 100.0 99.7 1.336 1.340 0.004 10 2 no 0.084 0 0
1 29 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 GLN QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 2 no 100.0 100.0 1.666 1.666 0.000 35 8 no 0.000 0 0
1 31 SER QB 75 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.082 0 0
1 32 GLN QB 60 no 5.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 32 GLN QE 114 no 0.0 0.0 0.000 0.001 0.001 3 1 no 0.064 0 0
1 33 LEU QB 46 no 100.0 99.7 0.638 0.640 0.002 8 0 no 0.064 0 0
1 33 LEU QD 23 no 45.0 100.0 0.181 0.181 0.000 12 1 no 0.000 0 0
1 34 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 35 LEU QB 22 no 100.0 99.9 0.811 0.812 0.001 12 1 no 0.065 0 0
1 35 LEU QD 18 no 100.0 100.0 0.551 0.551 0.000 14 1 no 0.000 0 0
1 36 PRO QB 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QB 134 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.083 0 0
1 37 LYS QG 133 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 38 LEU QB 106 no 20.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QD 59 no 60.0 100.0 0.035 0.035 0.000 7 0 no 0.000 0 0
1 39 VAL QG 6 no 100.0 100.0 0.269 0.269 0.000 28 9 no 0.000 0 0
1 40 GLU QB 54 no 100.0 99.6 0.239 0.240 0.001 8 2 no 0.075 0 0
1 40 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 GLN QB 45 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.081 0 0
1 41 GLN QE 82 no 35.0 89.8 0.029 0.032 0.003 6 2 no 0.079 0 0
1 42 VAL QG 8 no 100.0 100.0 1.253 1.253 0.000 26 9 no 0.000 0 0
1 44 LEU QB 85 no 100.0 99.9 0.921 0.922 0.001 5 0 no 0.077 0 0
1 44 LEU QD 11 no 100.0 100.0 3.974 3.974 0.000 21 9 no 0.000 0 0
1 45 ASN QB 53 no 100.0 100.0 1.113 1.113 0.000 8 2 no 0.000 0 0
1 45 ASN QD 61 no 100.0 100.0 0.140 0.140 0.000 7 2 no 0.000 0 0
1 47 TRP QB 20 no 100.0 100.0 2.906 2.907 0.001 13 3 no 0.074 0 0
1 48 LYS QB 16 no 65.0 100.0 0.006 0.006 0.000 16 8 no 0.000 0 0
1 48 LYS QE 27 no 0.0 0.0 0.000 0.003 0.003 12 8 no 0.084 0 0
1 48 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 GLU QB 25 no 100.0 99.8 0.449 0.450 0.001 12 2 no 0.067 0 0
1 49 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLU QB 80 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.077 0 0
1 51 SER QB 44 no 100.0 100.0 0.080 0.080 0.000 8 0 no 0.007 0 0
1 52 ASP QB 113 no 60.0 94.3 0.052 0.056 0.003 3 0 no 0.078 0 0
1 53 ASN QB 105 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
1 53 ASN QD 148 no 60.0 99.9 0.220 0.220 0.000 1 0 no 0.064 0 0
1 55 VAL QG 4 no 90.0 100.0 0.281 0.281 0.000 30 9 no 0.000 0 0
1 56 CYS QB 24 no 100.0 100.0 0.188 0.188 0.000 12 2 no 0.036 0 0
1 57 LEU QB 73 no 100.0 100.0 0.076 0.076 0.000 6 0 no 0.000 0 0
1 57 LEU QD 3 no 90.0 100.0 0.338 0.338 0.000 30 6 no 0.000 0 0
1 59 LEU QB 17 no 100.0 99.6 1.301 1.306 0.005 14 1 no 0.082 0 0
1 59 LEU QD 1 no 95.0 100.0 0.077 0.077 0.000 37 13 no 0.000 0 0
1 60 ARG QB 72 no 100.0 99.4 0.700 0.705 0.004 6 0 no 0.082 0 0
1 60 ARG QD 71 no 65.0 98.1 0.193 0.196 0.004 6 0 no 0.077 0 0
1 60 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 61 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 SER QB 57 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.069 0 0
1 63 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 GLN QE 56 no 100.0 98.9 0.074 0.075 0.001 8 4 no 0.069 0 0
1 63 GLN QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 64 ARG QD 102 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 64 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 HIS QB 101 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 66 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 LEU QD 37 no 65.0 100.0 0.041 0.041 0.000 9 3 no 0.000 0 0
1 67 ASN QB 52 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.068 0 0
1 67 ASN QD 51 no 100.0 100.0 0.745 0.745 0.000 8 2 no 0.000 0 0
1 68 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 68 ASN QD 84 no 45.0 90.7 0.038 0.042 0.004 5 0 no 0.094 0 0
1 69 ARG QB 129 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.078 0 0
1 72 GLN QB 70 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.076 0 0
1 72 GLN QE 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QB 98 no 95.0 0.0 0.000 0.003 0.003 4 0 no 0.083 0 0
1 73 GLN QG 97 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 74 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 75 LEU QD 5 no 100.0 100.0 0.923 0.923 0.000 28 8 no 0.000 0 0
1 77 GLU QB 69 no 100.0 0.0 0.000 0.043 0.043 6 0 no 0.268 0 0
1 79 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 79 LEU QD 13 no 100.0 100.0 0.626 0.626 0.000 19 7 no 0.000 0 0
1 80 SER QB 43 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.084 0 0
1 81 MET QG 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0
1 82 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 LEU QD 32 no 100.0 100.0 2.541 2.541 0.000 10 3 no 0.000 0 0
1 83 LYS QB 30 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.073 0 0
1 84 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 VAL QG 10 no 70.0 100.0 0.014 0.014 0.000 21 2 no 0.000 0 0
1 88 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 88 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.034 0 0
1 89 LEU QD 9 no 100.0 100.0 0.055 0.055 0.000 25 5 no 0.000 0 0
1 92 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 93 GLU QB 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 93 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 95 ASP QB 95 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 96 ASN QB 124 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 96 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 99 VAL QG 7 no 100.0 100.0 1.222 1.222 0.000 26 3 no 0.000 0 0
1 100 ARG QB 41 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.064 0 0
1 102 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 102 PRO QG 29 no 95.0 99.1 0.095 0.095 0.001 10 2 no 0.073 0 0
1 103 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 103 LEU QD 112 no 75.0 100.0 0.895 0.895 0.000 4 2 no 0.000 0 0
1 104 GLU QB 39 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.067 0 0
1 104 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 106 ARG QB 66 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.083 0 0
1 106 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 107 GLN QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 TYR QB 33 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.076 0 0
1 111 GLU QB 64 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.073 0 0
1 111 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 112 GLU QB 94 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.096 0 0
1 112 GLU QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 113 LYS QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 114 LEU QB 62 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.082 0 0
1 114 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 116 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 118 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 118 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 119 GLU QB 89 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.081 0 0
1 119 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASP QB 88 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 125 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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