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 |
|
|
444790 |
2kif   |
16272 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kif
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_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 0.062
_Stereo_assign_list.Total_e_high_states 176.641
_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 1 MET QB 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.039 0 0
1 1 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.065 0 0
1 2 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 3 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.085 0 0
1 4 PHE QB 101 no 100.0 100.0 0.918 0.919 0.000 6 0 no 0.055 0 0
1 5 LEU QB 16 no 100.0 99.9 0.678 0.679 0.000 21 8 no 0.065 0 0
1 5 LEU QD 13 no 100.0 100.0 10.405 10.407 0.002 25 6 no 0.075 0 0
1 6 VAL QG 10 no 100.0 100.0 11.026 11.027 0.001 28 12 no 0.085 0 0
1 7 GLN QB 27 no 100.0 100.0 0.237 0.237 0.000 17 5 no 0.000 0 0
1 7 GLN QE 59 no 100.0 99.9 0.503 0.503 0.000 11 6 no 0.033 0 0
1 7 GLN QG 30 no 100.0 99.9 1.012 1.013 0.001 16 3 no 0.078 0 0
1 8 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 9 PHE QB 69 no 100.0 100.0 0.707 0.707 0.000 10 4 no 0.030 0 0
1 11 VAL QG 2 no 100.0 100.0 17.786 17.786 0.000 43 13 no 0.021 0 0
1 12 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 14 GLN QE 24 no 95.0 99.9 0.502 0.503 0.000 17 3 no 0.046 0 0
1 14 GLN QG 79 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.131 0 0
1 15 ILE QG 19 no 100.0 100.0 1.637 1.637 0.000 19 3 no 0.029 0 0
1 16 PRO QB 121 no 100.0 100.0 1.154 1.155 0.000 3 0 no 0.045 0 0
1 16 PRO QD 40 no 100.0 100.0 0.161 0.161 0.000 14 3 no 0.016 0 0
1 17 LYS QB 78 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.114 0 0
1 18 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.056 0 0
1 19 LYS QB 17 no 100.0 100.0 0.754 0.754 0.000 20 9 no 0.000 0 0
1 19 LYS QD 32 no 100.0 99.8 0.616 0.617 0.001 16 4 no 0.071 0 0
1 19 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 8 no 100.0 100.0 12.663 12.664 0.001 34 10 no 0.072 0 0
1 21 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.001 0 0
1 23 TYR QB 35 no 100.0 100.0 0.624 0.624 0.000 15 3 no 0.000 0 0
1 24 GLY QA 62 no 100.0 100.0 0.209 0.209 0.000 10 0 no 0.000 0 0
1 26 ILE QG 42 no 75.0 100.0 0.058 0.058 0.000 14 4 no 0.000 0 0
1 28 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 MET QB 47 no 100.0 99.8 0.418 0.419 0.001 13 4 no 0.058 0 0
1 29 MET QG 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 31 GLY QA 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 32 TYR QB 44 no 90.0 100.0 0.118 0.118 0.000 13 0 no 0.018 0 0
1 33 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 38 HIS QB 29 no 50.0 100.0 0.072 0.072 0.000 16 2 no 0.000 0 0
1 39 VAL QG 1 no 100.0 100.0 10.034 10.034 0.000 46 8 no 0.027 0 0
1 40 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 LYS QB 99 no 100.0 100.0 1.676 1.676 0.000 6 0 no 0.000 0 0
1 41 LYS QG 46 no 100.0 100.0 1.434 1.434 0.000 13 1 no 0.015 0 0
1 43 LEU QB 43 no 100.0 100.0 1.573 1.573 0.000 14 6 no 0.036 0 0
1 43 LEU QD 4 no 100.0 100.0 9.932 9.933 0.001 42 16 no 0.050 0 0
1 44 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 46 LEU QB 23 no 100.0 100.0 1.126 1.126 0.000 18 12 no 0.025 0 0
1 46 LEU QD 6 no 100.0 100.0 11.777 11.780 0.002 38 18 no 0.084 0 0
1 47 PRO QD 52 no 95.0 100.0 0.158 0.158 0.000 12 8 no 0.014 0 0
1 48 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 SER QB 54 no 100.0 0.0 0.000 0.001 0.001 12 10 no 0.064 0 0
1 51 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QB 18 no 100.0 100.0 0.409 0.409 0.000 20 13 no 0.000 0 0
1 52 LEU QD 5 no 100.0 100.0 7.248 7.249 0.001 40 15 no 0.042 0 0
1 53 PRO QB 68 no 95.0 99.9 0.119 0.119 0.000 10 4 no 0.022 0 0
1 53 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.044 0 0
1 53 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 TRP QB 22 no 100.0 99.9 0.188 0.188 0.000 18 10 no 0.037 0 0
1 55 PHE QB 38 no 100.0 100.0 1.860 1.860 0.000 14 2 no 0.041 0 0
1 56 ARG QB 45 no 100.0 100.0 1.038 1.038 0.000 13 1 no 0.000 0 0
1 56 ARG QD 41 no 90.0 100.0 0.423 0.423 0.000 14 4 no 0.022 0 0
1 56 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 VAL QG 7 no 100.0 100.0 7.523 7.523 0.000 37 10 no 0.000 0 0
1 58 ILE QG 34 no 100.0 100.0 0.186 0.186 0.000 15 2 no 0.007 0 0
1 59 ASN QB 64 no 100.0 100.0 0.536 0.536 0.000 10 1 no 0.024 0 0
1 59 ASN QD 21 no 100.0 99.7 0.303 0.304 0.001 19 9 no 0.063 0 0
1 60 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLN QB 72 no 100.0 100.0 0.311 0.311 0.000 9 2 no 0.000 0 0
1 61 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 63 LYS QB 37 no 100.0 99.5 0.144 0.145 0.001 15 4 no 0.063 0 0
1 63 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 65 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 66 LEU QB 58 no 85.0 100.0 0.050 0.050 0.000 11 4 no 0.000 0 0
1 66 LEU QD 11 no 100.0 100.0 9.942 9.942 0.000 27 8 no 0.042 0 0
1 67 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.052 0 0
1 71 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 71 LEU QD 26 no 100.0 99.6 1.246 1.251 0.005 17 5 no 0.309 0 0
1 72 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 73 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 74 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.024 0 0
1 75 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 75 LYS QD 48 no 100.0 99.9 0.519 0.520 0.000 13 5 no 0.043 0 0
1 75 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.097 0 0
1 75 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 76 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QD 89 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.181 0 0
1 77 LYS QE 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 77 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 15 no 100.0 100.0 0.864 0.864 0.000 22 6 no 0.009 0 0
1 78 LEU QD 9 no 100.0 100.0 6.182 6.182 0.000 31 9 no 0.022 0 0
1 79 GLU QB 86 no 90.0 100.0 0.020 0.020 0.000 7 1 no 0.000 0 0
1 79 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.062 0 0
1 81 GLU QB 25 no 100.0 100.0 0.796 0.797 0.000 17 4 no 0.056 0 0
1 81 GLU QG 60 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.208 0 0
1 83 ILE QG 28 no 100.0 100.0 0.572 0.572 0.000 16 2 no 0.000 0 0
1 84 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 85 VAL QG 3 no 100.0 100.0 26.433 26.434 0.001 42 13 no 0.085 0 0
1 86 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 88 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 89 GLY QA 36 no 100.0 100.0 0.904 0.904 0.000 15 4 no 0.033 0 0
1 90 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.047 0 0
1 90 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 ILE QG 56 no 100.0 100.0 1.972 1.972 0.000 11 1 no 0.041 0 0
1 93 LEU QB 83 no 100.0 100.0 0.178 0.178 0.000 8 4 no 0.000 0 0
1 93 LEU QD 12 no 100.0 99.9 2.091 2.093 0.002 27 13 no 0.072 0 0
1 94 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LYS QB 57 no 95.0 100.0 0.193 0.193 0.000 11 2 no 0.000 0 0
1 95 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 95 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 96 TYR QB 20 no 100.0 100.0 0.686 0.686 0.000 19 4 no 0.000 0 0
1 97 LYS QB 74 no 70.0 100.0 0.265 0.265 0.000 9 4 no 0.000 0 0
1 97 LYS QD 70 no 100.0 99.3 1.368 1.378 0.010 10 5 no 0.153 0 0
1 97 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 97 LYS QG 33 no 100.0 98.6 0.509 0.516 0.007 16 6 no 0.150 0 0
1 98 TRP QB 14 no 100.0 100.0 0.336 0.336 0.000 22 6 no 0.026 0 0
1 99 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 99 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 PRO QD 55 no 100.0 99.4 0.320 0.322 0.002 11 0 no 0.071 0 0
1 100 PRO QG 104 no 95.0 100.0 0.639 0.639 0.000 5 0 no 0.019 0 0
1 101 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 LEU QD 73 no 100.0 100.0 0.235 0.235 0.000 9 4 no 0.000 0 0
1 102 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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