NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
494869 |
2kt5   |
16683 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kt5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 168
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 25.452
_Stereo_assign_list.Total_e_high_states 619.869
_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 8 GLN QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 12 ARG QG 161 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.167 0 0
1 13 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 ASP QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 16 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 18 GLN QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 18 GLN QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 HIS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 21 LEU QB 86 no 100.0 0.0 0.000 0.084 0.084 6 4 no 0.440 0 0
1 21 LEU QD 42 no 95.0 94.9 0.438 0.461 0.024 11 4 no 0.198 0 0
1 22 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PHE QD 90 yes 85.0 84.5 3.770 4.462 0.692 5 0 yes 1.633 4 9
1 30 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 30 GLU QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 32 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLU QB 89 no 100.0 100.0 1.270 1.270 0.000 5 0 no 0.000 0 0
1 33 GLU QG 110 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.105 0 0
1 35 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QB 10 no 100.0 99.9 5.853 5.860 0.007 19 2 no 0.133 0 0
1 37 LYS QD 52 no 100.0 100.0 2.539 2.539 0.000 9 0 no 0.032 0 0
1 37 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 37 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 38 LEU QB 57 no 100.0 100.0 2.328 2.328 0.000 8 1 no 0.022 0 0
1 38 LEU QD 12 no 100.0 100.0 13.897 13.898 0.001 18 2 no 0.052 0 0
1 39 LEU QB 46 no 100.0 100.0 2.339 2.340 0.001 10 2 no 0.122 0 0
1 40 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 41 SER QB 9 no 100.0 99.8 2.009 2.012 0.003 21 4 no 0.065 0 0
1 42 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 ASN QD 18 no 100.0 99.9 4.680 4.687 0.007 16 5 no 0.167 0 0
1 43 LEU QB 67 no 100.0 100.0 1.856 1.856 0.000 7 2 no 0.000 0 0
1 43 LEU QD 2 no 100.0 99.9 6.471 6.477 0.006 26 9 no 0.124 0 0
1 44 ASP QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QB 35 no 100.0 97.6 1.123 1.151 0.028 12 3 no 0.264 0 0
1 45 PHE QD 64 yes 100.0 97.5 0.116 0.119 0.003 7 0 no 0.099 0 0
1 45 PHE QE 168 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.037 0 0
1 47 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 48 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASP QB 107 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.217 0 0
1 51 ASP QB 11 no 100.0 100.0 2.286 2.286 0.000 18 2 no 0.033 0 0
1 52 ILE QG 8 no 100.0 99.5 8.379 8.417 0.038 21 4 no 0.230 0 0
1 53 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QE 66 no 85.0 100.0 3.025 3.026 0.001 7 1 no 0.061 0 0
1 53 GLN QG 105 no 0.0 0.0 0.000 0.020 0.020 4 0 no 0.255 0 0
1 54 GLU QB 65 no 100.0 100.0 2.385 2.385 0.000 7 1 no 0.000 0 0
1 54 GLU QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 3 no 100.0 92.4 7.208 7.804 0.596 26 12 no 0.158 0 0
1 55 LEU QD 7 no 75.0 0.0 0.000 0.023 0.023 22 10 no 0.177 0 0
1 56 PHE QB 13 no 100.0 100.0 1.186 1.186 0.000 18 3 no 0.045 0 0
1 56 PHE QD 6 no 100.0 94.4 90.554 95.922 5.368 22 9 no 0.078 0 0
1 56 PHE QE 23 no 100.0 100.0 54.901 54.901 0.000 15 5 no 0.047 0 0
1 58 GLU QB 25 no 100.0 99.8 4.435 4.446 0.011 14 1 no 0.169 0 0
1 59 PHE QB 36 no 100.0 98.1 1.859 1.894 0.035 12 5 no 0.203 0 0
1 59 PHE QD 27 no 90.0 89.0 43.867 49.304 5.437 14 3 yes 3.655 18 20
1 59 PHE QE 28 no 90.0 88.6 22.630 25.533 2.903 14 7 yes 3.270 12 12
1 62 LEU QB 34 no 100.0 98.8 0.995 1.007 0.012 12 1 no 0.179 0 0
1 62 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QB 48 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.248 0 0
1 63 LYS QD 60 no 0.0 0.0 0.000 0.002 0.002 8 2 no 0.170 0 0
1 63 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 63 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QE 102 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 64 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 VAL QG 5 no 0.0 0.0 0.000 0.008 0.008 22 6 no 0.292 0 0
1 69 TYR QB 54 no 100.0 100.0 5.993 5.993 0.000 9 2 no 0.036 0 0
1 69 TYR QD 17 no 100.0 100.0 68.009 68.020 0.011 16 3 no 0.200 0 0
1 69 TYR QE 38 no 100.0 100.0 52.113 52.133 0.020 11 3 no 0.171 0 0
1 70 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 71 ARG QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 72 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 74 ARG QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 SER QB 166 no 100.0 0.0 0.000 0.004 0.004 2 2 no 0.264 0 0
1 76 LEU QB 75 no 100.0 100.0 1.373 1.373 0.000 6 0 no 0.022 0 0
1 76 LEU QD 43 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.130 0 0
1 77 GLY QA 115 no 100.0 100.0 1.425 1.425 0.000 4 1 no 0.048 0 0
1 80 ASP QB 24 no 100.0 100.0 3.926 3.927 0.001 14 1 no 0.045 0 0
1 81 VAL QG 1 no 10.0 0.0 0.000 0.014 0.014 26 6 no 0.184 0 0
1 82 HIS QB 47 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.137 0 0
1 83 PHE QB 33 no 100.0 100.0 0.715 0.715 0.000 12 0 no 0.048 0 0
1 83 PHE QD 29 no 100.0 100.0 40.974 40.978 0.004 13 0 no 0.114 0 0
1 83 PHE QE 80 no 100.0 100.0 1.204 1.204 0.000 6 1 no 0.021 0 0
1 84 GLU QB 51 no 100.0 100.0 2.159 2.159 0.000 9 0 no 0.034 0 0
1 84 GLU QG 26 no 100.0 100.0 3.669 3.670 0.001 14 2 no 0.043 0 0
1 85 ARG QB 59 no 100.0 98.8 1.733 1.754 0.021 8 2 no 0.208 0 0
1 85 ARG QD 58 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 85 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 45 no 100.0 100.0 1.844 1.845 0.000 10 2 no 0.077 0 0
1 90 LEU QD 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 91 LYS QB 41 no 100.0 68.3 1.218 1.783 0.565 11 4 no 0.203 0 0
1 91 LYS QD 143 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.142 0 0
1 91 LYS QE 98 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0
1 91 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 MET QG 14 no 100.0 100.0 5.031 5.032 0.001 17 1 no 0.065 0 0
1 94 LYS QB 37 no 100.0 100.0 2.384 2.384 0.000 11 3 no 0.003 0 0
1 94 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QE 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 94 LYS QG 30 no 100.0 100.0 1.387 1.387 0.000 13 1 no 0.033 0 0
1 95 GLN QB 15 no 100.0 100.0 1.593 1.593 0.000 17 8 no 0.098 0 0
1 95 GLN QE 63 no 100.0 100.0 0.664 0.664 0.000 8 5 no 0.000 0 0
1 95 GLN QG 40 no 100.0 53.8 0.589 1.094 0.506 11 4 no 0.095 0 0
1 96 TYR QB 56 no 100.0 100.0 3.265 3.265 0.000 8 1 no 0.044 0 0
1 96 TYR QD 21 yes 100.0 100.0 26.772 26.772 0.000 15 2 no 0.000 0 0
1 96 TYR QE 19 yes 100.0 97.4 44.193 45.356 1.163 16 8 yes 2.588 4 4
1 97 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 97 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 97 LYS QG 96 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.091 0 0
1 98 GLY QA 50 no 100.0 100.0 0.276 0.276 0.000 9 0 no 0.005 0 0
1 99 VAL QG 20 no 0.0 0.0 0.000 7.668 7.668 16 10 no 0.000 0 0
1 100 PRO QB 53 no 100.0 99.9 3.260 3.264 0.004 9 2 no 0.132 0 0
1 100 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 100 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 22 no 100.0 98.0 3.176 3.241 0.065 15 3 no 0.308 0 0
1 102 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLY QA 79 no 100.0 100.0 2.412 2.412 0.000 6 1 no 0.001 0 0
1 105 PRO QB 83 no 100.0 100.0 2.464 2.464 0.000 6 2 no 0.000 0 0
1 105 PRO QD 68 no 100.0 99.7 2.320 2.329 0.008 7 4 no 0.092 0 0
1 105 PRO QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 MET QB 32 no 100.0 100.0 0.781 0.781 0.000 13 4 no 0.000 0 0
1 106 MET QG 4 no 100.0 100.0 2.537 2.537 0.000 23 4 no 0.041 0 0
1 107 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 108 ILE QG 55 no 100.0 100.0 0.875 0.875 0.000 9 4 no 0.000 0 0
1 109 GLN QB 61 no 100.0 100.0 0.496 0.496 0.000 8 3 no 0.021 0 0
1 109 GLN QE 39 no 100.0 100.0 1.778 1.779 0.001 11 4 no 0.052 0 0
1 109 GLN QG 31 no 100.0 100.0 4.948 4.948 0.000 13 2 no 0.023 0 0
1 110 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 LEU QD 138 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.296 0 0
1 111 VAL QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLN QB 88 no 100.0 99.7 1.243 1.246 0.003 5 0 no 0.193 0 0
1 114 GLN QG 135 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.389 0 0
1 115 ILE QG 49 no 100.0 100.0 1.863 1.863 0.000 9 0 no 0.003 0 0
1 116 ASP QB 94 no 95.0 0.0 0.000 0.017 0.017 4 0 no 0.289 0 0
1 117 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LEU QD 70 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.119 0 0
1 118 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 HIS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 PRO QG 167 no 100.0 100.0 1.355 1.355 0.000 1 0 no 0.008 0 0
2 3 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
2 3 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 5 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 8 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.052 0 0
2 21 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 LEU QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
2 31 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 32 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 10:29:34 AM GMT (wattos1)