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 |
|
|
445998 |
2kkz   |
16376 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_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 0.266
_Stereo_assign_list.Total_e_high_states 122.999
_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 2 PRO QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.099 0 0
1 5 ARG QB 18 no 100.0 97.1 0.875 0.901 0.026 18 8 no 0.322 0 0
1 5 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 GLU QG 59 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.105 0 0
1 14 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 19 no 100.0 99.4 1.990 2.001 0.011 17 0 no 0.268 0 0
1 16 SER QB 85 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 17 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 17 ARG QD 110 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.272 0 0
1 17 ARG QG 58 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.228 0 0
1 19 TRP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PHE QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 MET QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 22 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 22 LEU QD 25 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.092 0 0
1 23 MET QB 20 no 100.0 97.7 0.569 0.582 0.013 17 4 no 0.207 0 0
1 23 MET QG 16 no 100.0 99.9 2.615 2.617 0.002 20 6 no 0.166 0 0
1 24 PRO QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 24 no 90.0 99.7 0.175 0.175 0.001 16 4 no 0.100 0 0
1 25 LYS QG 83 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.229 0 0
1 26 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 26 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 LYS QD 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 VAL QG 22 no 100.0 100.0 8.083 8.083 0.000 17 6 no 0.037 0 0
1 29 GLU QB 36 no 90.0 100.0 0.136 0.136 0.000 11 3 no 0.022 0 0
1 31 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 LEU QD 8 no 100.0 100.0 6.037 6.038 0.000 25 6 no 0.036 0 0
1 33 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.045 0 0
1 34 ILE QG 63 no 100.0 100.0 0.574 0.574 0.000 7 0 no 0.000 0 0
1 35 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 ARG QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASP QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QB 112 no 10.0 98.2 0.008 0.008 0.000 4 1 no 0.054 0 0
1 38 GLN QE 68 no 100.0 99.3 0.940 0.946 0.007 7 3 no 0.186 0 0
1 38 GLN QG 14 no 100.0 99.6 1.871 1.878 0.007 22 8 no 0.138 0 0
1 40 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 MET QB 48 no 100.0 100.0 2.942 2.943 0.001 9 2 no 0.115 0 0
1 41 MET QG 32 no 100.0 100.0 0.406 0.406 0.000 12 2 no 0.036 0 0
1 42 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QB 47 no 100.0 99.7 1.007 1.010 0.003 9 2 no 0.164 0 0
1 43 LYS QD 35 no 100.0 100.0 0.843 0.843 0.000 11 2 no 0.000 0 0
1 43 LYS QE 144 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 43 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QD 34 no 100.0 100.0 0.586 0.586 0.000 11 0 no 0.042 0 0
1 45 ILE QG 41 no 50.0 98.8 0.012 0.012 0.000 10 0 no 0.049 0 0
1 46 MET QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 47 LEU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 LEU QD 31 no 95.0 100.0 2.071 2.071 0.000 12 2 no 0.034 0 0
1 48 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QE 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 50 ASN QD 40 no 100.0 99.9 0.498 0.499 0.001 10 0 no 0.108 0 0
1 51 PHE QB 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 1 no 100.0 100.0 3.697 3.698 0.001 36 6 no 0.085 0 0
1 54 ILE QG 30 no 100.0 100.0 0.269 0.269 0.000 12 0 no 0.028 0 0
1 55 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 57 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 57 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QD 4 no 100.0 99.9 5.789 5.792 0.003 30 7 no 0.117 0 0
1 59 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 LEU QD 11 no 100.0 100.0 4.137 4.138 0.001 23 5 no 0.080 0 0
1 62 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 LEU QD 9 no 100.0 100.0 12.442 12.447 0.004 25 9 no 0.211 0 0
1 64 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 LEU QD 7 no 100.0 100.0 5.337 5.338 0.000 25 3 no 0.065 0 0
1 65 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PHE QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QG 53 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.131 0 0
1 70 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.093 0 0
1 70 GLU QG 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.181 0 0
1 74 VAL QG 12 no 100.0 100.0 1.166 1.166 0.000 22 0 no 0.076 0 0
1 75 GLY QA 67 no 35.0 100.0 0.128 0.128 0.000 7 3 no 0.000 0 0
1 76 GLU QG 21 no 80.0 97.7 0.137 0.140 0.003 17 5 no 0.181 0 0
1 77 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 SER QB 122 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.133 0 0
1 79 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.036 0 0
1 79 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 80 LEU QD 10 no 100.0 99.8 8.609 8.629 0.020 24 9 no 0.235 0 0
1 81 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PHE QB 26 no 95.0 99.7 0.254 0.255 0.001 15 8 no 0.069 0 0
1 84 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QD 66 no 75.0 98.7 0.091 0.092 0.001 7 3 no 0.099 0 0
1 85 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 91 no 80.0 99.4 0.182 0.183 0.001 5 0 no 0.147 0 0
1 89 GLU QG 39 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.129 0 0
1 90 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 VAL QG 13 no 100.0 100.0 7.490 7.490 0.000 22 4 no 0.000 0 0
1 92 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 92 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 92 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 93 ASN QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 GLY QA 27 no 100.0 100.0 0.481 0.481 0.000 14 0 no 0.005 0 0
1 97 VAL QG 6 no 100.0 100.0 10.498 10.502 0.004 26 7 no 0.204 0 0
1 98 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 98 LEU QD 17 no 100.0 100.0 2.907 2.907 0.000 18 8 no 0.026 0 0
1 99 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 102 LEU QB 33 no 80.0 100.0 0.641 0.641 0.000 12 5 no 0.043 0 0
1 102 LEU QD 5 no 100.0 99.2 5.279 5.322 0.044 27 9 no 0.251 0 0
1 103 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QG 74 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.105 0 0
1 104 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 ARG QG 51 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.109 0 0
1 105 ASN QB 23 no 100.0 99.5 0.579 0.582 0.003 17 8 no 0.210 0 0
1 105 ASN QD 43 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.138 0 0
1 106 ASP QB 46 no 95.0 99.8 0.512 0.513 0.001 9 2 no 0.115 0 0
1 107 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 107 ASN QD 28 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.149 0 0
1 109 VAL QG 15 no 100.0 99.7 2.173 2.179 0.006 20 1 no 0.175 0 0
1 110 ARG QB 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.112 0 0
1 111 VAL QG 3 no 100.0 99.5 7.845 7.885 0.040 30 7 no 0.326 0 0
1 113 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 113 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 115 LEU QB 38 no 100.0 100.0 0.314 0.314 0.000 11 5 no 0.000 0 0
1 115 LEU QD 2 no 100.0 99.9 6.703 6.707 0.004 32 7 no 0.143 0 0
1 116 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 GLN QE 37 no 95.0 99.4 0.347 0.349 0.002 11 4 no 0.185 0 0
1 116 GLN QG 42 no 80.0 100.0 0.156 0.156 0.000 10 4 no 0.000 0 0
1 117 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 117 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 TRP QB 70 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.101 0 0
1 122 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 PRO QB 127 no 100.0 97.9 0.827 0.845 0.018 2 0 no 0.210 0 0
1 130 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LEU QB 65 no 100.0 100.0 0.038 0.038 0.000 7 3 no 0.000 0 0
1 131 LEU QD 64 no 100.0 100.0 1.469 1.469 0.000 7 3 no 0.000 0 0
1 133 LEU QD 93 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.146 0 0
1 134 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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