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 |
|
|
455302 |
2kpp   |
16563 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.962
_Stereo_assign_list.Total_e_high_states 461.277
_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 3 ASN QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QD 168 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 5 GLY QA 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 36 no 100.0 99.8 0.037 0.037 0.000 16 3 no 0.026 0 0
1 7 GLU QG 45 no 100.0 99.9 0.713 0.714 0.001 14 1 no 0.059 0 0
1 8 VAL QG 3 no 100.0 100.0 25.180 25.180 0.000 45 7 no 0.045 0 0
1 9 VAL QG 5 no 100.0 100.0 33.539 33.544 0.004 36 13 no 0.169 0 0
1 11 ILE QG 62 no 75.0 100.0 0.016 0.016 0.000 12 3 no 0.012 0 0
1 12 ILE QG 20 no 100.0 100.0 2.060 2.060 0.000 20 5 no 0.046 0 0
1 13 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLN QB 26 no 100.0 100.0 0.102 0.102 0.000 19 6 no 0.000 0 0
1 14 GLN QE 34 no 100.0 100.0 0.298 0.298 0.000 17 11 no 0.045 0 0
1 14 GLN QG 11 no 100.0 100.0 0.334 0.334 0.000 26 11 no 0.036 0 0
1 15 ASN QB 28 no 100.0 100.0 0.243 0.243 0.000 19 10 no 0.000 0 0
1 15 ASN QD 44 no 80.0 99.5 0.016 0.016 0.000 15 10 no 0.036 0 0
1 16 GLY QA 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 118 no 85.0 100.0 0.011 0.011 0.000 5 0 no 0.000 0 0
1 17 LYS QG 69 no 100.0 100.0 0.345 0.345 0.000 11 0 no 0.000 0 0
1 18 VAL QG 16 no 100.0 100.0 11.242 11.242 0.000 22 2 no 0.045 0 0
1 19 ILE QG 17 no 100.0 100.0 0.297 0.297 0.000 22 6 no 0.000 0 0
1 20 ARG QB 12 no 100.0 100.0 0.437 0.437 0.000 24 5 no 0.000 0 0
1 20 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 20 ARG QG 38 no 100.0 100.0 1.812 1.812 0.000 16 4 no 0.017 0 0
1 21 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0
1 21 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ILE QG 32 no 95.0 99.9 0.931 0.932 0.001 17 7 no 0.073 0 0
1 23 PRO QB 113 no 75.0 99.9 0.061 0.061 0.000 6 2 no 0.043 0 0
1 23 PRO QD 67 no 50.0 100.0 0.055 0.055 0.000 12 6 no 0.000 0 0
1 23 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 24 LEU QB 27 no 100.0 100.0 0.241 0.241 0.000 19 9 no 0.026 0 0
1 24 LEU QD 2 no 100.0 100.0 6.677 6.677 0.000 53 14 no 0.000 0 0
1 26 GLY QA 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 28 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 29 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 ASN QD 18 no 100.0 100.0 1.770 1.770 0.000 22 11 no 0.056 0 0
1 31 GLU QB 58 no 75.0 100.0 0.177 0.177 0.000 12 2 no 0.036 0 0
1 31 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.035 0 0
1 32 GLN QB 73 no 90.0 100.0 0.136 0.136 0.000 10 2 no 0.000 0 0
1 32 GLN QE 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.056 0 0
1 32 GLN QG 24 no 90.0 100.0 0.086 0.086 0.000 19 5 no 0.017 0 0
1 33 PHE QB 117 no 100.0 100.0 0.034 0.034 0.000 6 4 no 0.000 0 0
1 33 PHE QD 9 no 100.0 100.0 71.009 71.011 0.002 28 13 no 0.073 0 0
1 33 PHE QE 10 no 100.0 100.0 35.371 35.371 0.000 27 15 no 0.051 0 0
1 35 ILE QG 48 no 55.0 100.0 0.048 0.048 0.000 14 4 no 0.000 0 0
1 36 LYS QB 70 no 100.0 100.0 0.108 0.108 0.000 11 2 no 0.000 0 0
1 36 LYS QD 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QE 173 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 37 GLY QA 55 no 80.0 100.0 1.091 1.091 0.000 13 7 no 0.045 0 0
1 38 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QD 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QB 41 no 100.0 100.0 2.637 2.637 0.000 15 3 no 0.042 0 0
1 41 GLN QE 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 41 GLN QG 102 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 42 TYR QB 91 no 90.0 100.0 0.002 0.002 0.000 7 2 no 0.000 0 0
1 42 TYR QD 25 no 100.0 100.0 50.477 50.478 0.001 19 6 no 0.096 0 0
1 42 TYR QE 22 no 100.0 100.0 62.239 62.239 0.001 20 9 no 0.057 0 0
1 43 ASN QB 35 no 95.0 99.7 0.235 0.235 0.001 16 2 no 0.070 0 0
1 43 ASN QD 65 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.077 0 0
1 44 LEU QB 14 no 85.0 100.0 0.118 0.118 0.000 24 10 no 0.013 0 0
1 44 LEU QD 4 no 100.0 100.0 20.242 20.242 0.000 42 16 no 0.071 0 0
1 45 MET QB 19 no 100.0 100.0 0.320 0.320 0.000 21 8 no 0.000 0 0
1 45 MET QG 30 no 100.0 99.4 0.046 0.046 0.000 17 3 no 0.053 0 0
1 46 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.007 0 0
1 47 VAL QG 1 no 100.0 100.0 22.352 22.352 0.000 54 18 no 0.041 0 0
1 48 ASP QB 13 no 85.0 100.0 0.958 0.958 0.000 24 8 no 0.036 0 0
1 49 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 50 GLU QB 74 no 100.0 100.0 0.981 0.981 0.000 10 3 no 0.000 0 0
1 50 GLU QG 40 no 55.0 99.6 0.039 0.039 0.000 15 3 no 0.046 0 0
1 51 ARG QB 31 no 100.0 100.0 0.833 0.833 0.000 17 6 no 0.000 0 0
1 51 ARG QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QG 29 no 100.0 99.9 0.324 0.324 0.000 18 6 no 0.068 0 0
1 52 ILE QG 23 no 75.0 100.0 0.007 0.007 0.000 19 3 no 0.000 0 0
1 53 ARG QB 78 no 100.0 100.0 0.559 0.559 0.000 9 0 no 0.000 0 0
1 53 ARG QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 53 ARG QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 LYS QD 172 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 LYS QE 171 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.011 0 0
1 55 LYS QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 57 ASP QB 37 no 85.0 96.0 0.153 0.159 0.006 16 4 no 0.136 0 0
1 58 ASN QB 170 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.054 0 0
1 58 ASN QD 116 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.096 0 0
1 59 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 PRO QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 43 no 100.0 99.7 0.421 0.422 0.001 15 7 no 0.095 0 0
1 60 PRO QG 138 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.050 0 0
1 61 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 62 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 GLN QE 64 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.184 0 0
1 62 GLN QG 92 no 90.0 100.0 2.159 2.160 0.000 7 3 no 0.095 0 0
1 63 VAL QG 21 no 100.0 100.0 14.323 14.323 0.000 20 7 no 0.028 0 0
1 64 GLY QA 54 no 45.0 99.1 0.153 0.154 0.001 13 5 no 0.075 0 0
1 65 VAL QG 8 no 100.0 100.0 11.873 11.873 0.001 28 2 no 0.093 0 0
1 66 LYS QB 61 no 100.0 100.0 1.496 1.496 0.000 12 3 no 0.000 0 0
1 66 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 66 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 MET QB 52 no 100.0 99.7 1.763 1.767 0.004 13 4 no 0.192 0 0
1 67 MET QG 46 no 15.0 100.0 0.003 0.003 0.000 14 3 no 0.000 0 0
1 68 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 TRP QB 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 70 LYS QB 60 no 100.0 100.0 1.316 1.316 0.000 12 3 no 0.036 0 0
1 70 LYS QD 72 no 95.0 99.9 0.777 0.777 0.001 10 2 no 0.111 0 0
1 70 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.018 0 0
1 70 LYS QG 80 no 35.0 100.0 0.024 0.024 0.000 8 2 no 0.000 0 0
1 71 SER QB 39 no 100.0 100.0 0.205 0.205 0.000 16 9 no 0.028 0 0
1 72 LYS QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 72 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 74 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 75 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 77 ILE QG 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 VAL QG 51 no 100.0 87.0 20.647 23.739 3.093 13 2 yes 1.654 2 2
1 79 CYS QB 59 no 100.0 100.0 0.101 0.101 0.000 12 3 no 0.011 0 0
1 80 LEU QB 33 no 100.0 99.4 0.219 0.220 0.001 17 10 no 0.099 0 0
1 80 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 81 PRO QB 68 no 65.0 99.8 0.202 0.203 0.001 12 7 no 0.050 0 0
1 81 PRO QD 66 no 100.0 99.9 0.600 0.601 0.000 12 5 no 0.054 0 0
1 81 PRO QG 47 no 95.0 99.7 0.432 0.433 0.001 14 4 no 0.099 0 0
1 82 HIS QB 71 no 35.0 100.0 0.134 0.134 0.000 11 4 no 0.000 0 0
1 83 LYS QB 53 no 60.0 100.0 0.032 0.032 0.000 13 5 no 0.000 0 0
1 83 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 83 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 VAL QG 7 no 100.0 100.0 8.596 8.596 0.000 32 13 no 0.018 0 0
1 85 PHE QB 63 no 100.0 100.0 0.569 0.569 0.000 12 4 no 0.000 0 0
1 85 PHE QD 50 yes 90.0 87.3 14.853 17.010 2.157 13 2 yes 2.405 13 14
1 85 PHE QE 86 yes 90.0 88.7 8.729 9.840 1.111 8 3 yes 2.510 7 9
1 86 VAL QG 6 no 100.0 100.0 6.022 6.022 0.000 35 6 no 0.011 0 0
1 87 GLU QB 107 no 100.0 0.0 0.000 0.552 0.552 6 2 no 0.000 0 0
1 87 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 ILE QG 15 no 100.0 100.0 0.278 0.278 0.000 23 4 no 0.029 0 0
1 89 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 89 LYS QD 106 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.149 0 0
1 89 LYS QG 42 no 100.0 100.0 0.708 0.708 0.000 15 4 no 0.012 0 0
1 90 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.007 0 0
1 92 GLN QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 93 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LYS QD 97 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.164 0 0
1 93 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 94 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 96 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 97 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 PRO QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QD 95 no 85.0 100.0 0.608 0.609 0.000 6 0 no 0.046 0 0
1 103 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 VAL QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PRO QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PRO QD 119 no 40.0 96.8 0.078 0.081 0.003 4 0 no 0.223 0 0
1 106 ASN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ASN QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 108 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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