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 |
|
|
521915 |
2ljw   |
17965 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_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 0.252
_Stereo_assign_list.Total_e_high_states 249.384
_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 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 1 MET QG 37 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.108 0 0
1 3 GLY QA 28 no 30.0 99.9 0.118 0.118 0.000 16 5 no 0.050 0 0
1 4 GLN QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 GLN QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 5 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 6 LEU QD 8 no 100.0 100.0 18.702 18.702 0.000 36 13 no 0.022 0 0
1 7 ARG QB 85 no 80.0 98.5 0.157 0.159 0.002 8 4 no 0.142 0 0
1 7 ARG QD 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 GLN QB 63 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.088 0 0
1 8 GLN QE 25 no 95.0 95.3 0.203 0.213 0.010 17 11 no 0.214 0 0
1 8 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 9 LEU QB 30 no 100.0 99.9 0.336 0.336 0.000 16 7 no 0.049 0 0
1 9 LEU QD 9 no 100.0 100.0 13.769 13.773 0.004 36 14 no 0.155 0 0
1 10 LEU QB 29 no 100.0 99.6 0.460 0.462 0.002 16 6 no 0.098 0 0
1 10 LEU QD 3 no 100.0 100.0 10.970 10.974 0.004 46 17 no 0.148 0 0
1 11 LEU QB 23 no 100.0 100.0 0.386 0.386 0.000 17 9 no 0.006 0 0
1 11 LEU QD 11 no 100.0 100.0 20.941 20.951 0.010 34 11 no 0.197 0 0
1 12 ASP QB 118 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.144 0 0
1 13 LYS QB 65 no 100.0 100.0 0.578 0.578 0.000 9 2 no 0.000 0 0
1 13 LYS QD 151 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 13 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 14 TRP QB 88 no 100.0 99.7 0.315 0.316 0.001 7 1 no 0.110 0 0
1 15 GLY QA 150 no 100.0 100.0 0.154 0.154 0.000 4 2 no 0.000 0 0
1 16 TYR QB 45 no 100.0 100.0 1.050 1.050 0.000 12 0 no 0.000 0 0
1 17 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.031 0 0
1 18 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.068 0 0
1 20 VAL QG 15 no 100.0 100.0 11.340 11.342 0.002 25 6 no 0.100 0 0
1 21 GLN QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QE 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PHE QB 152 no 25.0 84.4 0.011 0.013 0.002 3 0 no 0.097 0 0
1 23 ARG QB 35 no 90.0 99.8 0.761 0.763 0.002 14 2 no 0.086 0 0
1 23 ARG QD 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 23 ARG QG 139 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.299 0 0
1 24 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QD 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLN QB 72 no 100.0 100.0 0.758 0.759 0.000 8 0 no 0.043 0 0
1 26 GLN QG 109 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 28 LYS QB 32 no 100.0 100.0 0.613 0.613 0.000 15 4 no 0.000 0 0
1 28 LYS QD 59 no 100.0 99.7 2.558 2.566 0.007 10 2 no 0.161 0 0
1 28 LYS QE 148 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.099 0 0
1 28 LYS QG 44 no 100.0 100.0 0.343 0.343 0.000 12 0 no 0.000 0 0
1 29 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 PHE QB 83 no 95.0 99.8 0.395 0.395 0.001 8 4 no 0.086 0 0
1 31 LEU QB 21 no 10.0 100.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 31 LEU QD 6 no 100.0 100.0 11.551 11.553 0.002 37 15 no 0.100 0 0
1 32 GLN QB 60 no 100.0 100.0 0.119 0.119 0.000 10 3 no 0.000 0 0
1 32 GLN QE 87 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.109 0 0
1 32 GLN QG 27 no 100.0 99.7 0.631 0.632 0.002 16 5 no 0.178 0 0
1 33 VAL QG 4 no 100.0 100.0 10.804 10.804 0.000 40 14 no 0.000 0 0
1 34 MET QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 MET QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LYS QB 20 no 85.0 98.3 0.253 0.257 0.004 18 8 no 0.147 0 0
1 36 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.042 0 0
1 36 LYS QE 117 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.233 0 0
1 36 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 TYR QB 135 no 50.0 88.4 0.078 0.088 0.010 4 0 no 0.220 0 0
1 38 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LEU QD 1 no 100.0 100.0 12.400 12.401 0.001 48 17 no 0.114 0 0
1 39 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 39 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 42 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QG 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 MET QB 46 no 85.0 99.9 0.142 0.142 0.000 12 1 no 0.037 0 0
1 45 MET QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ASN QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 47 GLU QG 62 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.114 0 0
1 49 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 51 GLN QB 64 no 90.0 100.0 0.134 0.134 0.000 9 0 no 0.000 0 0
1 51 GLN QE 52 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.061 0 0
1 51 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLU QG 101 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.127 0 0
1 53 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 54 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.061 0 0
1 54 LEU QD 10 no 100.0 100.0 7.511 7.513 0.002 35 10 no 0.142 0 0
1 55 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 SER QB 54 no 90.0 99.7 1.730 1.735 0.005 11 0 no 0.290 0 0
1 57 VAL QG 14 no 100.0 100.0 8.196 8.200 0.004 28 4 no 0.151 0 0
1 59 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 59 ASN QD 58 no 100.0 99.9 0.816 0.817 0.001 10 2 no 0.101 0 0
1 60 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 61 LEU QB 18 no 50.0 100.0 0.010 0.010 0.000 19 4 no 0.000 0 0
1 61 LEU QD 7 no 100.0 100.0 13.803 13.808 0.005 36 13 no 0.149 0 0
1 62 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 LEU QB 53 no 80.0 99.9 0.122 0.122 0.000 12 9 no 0.038 0 0
1 64 LEU QD 16 no 100.0 99.9 8.884 8.895 0.011 22 6 no 0.165 0 0
1 66 GLY QA 17 no 100.0 100.0 2.493 2.493 0.000 20 15 no 0.064 0 0
1 68 VAL QG 26 no 100.0 100.0 11.225 11.225 0.000 16 2 no 0.005 0 0
1 69 GLN QB 51 no 100.0 100.0 1.321 1.321 0.000 12 8 no 0.000 0 0
1 69 GLN QE 19 no 100.0 99.7 0.912 0.915 0.003 19 14 no 0.140 0 0
1 69 GLN QG 24 no 100.0 99.8 0.863 0.864 0.001 17 10 no 0.116 0 0
1 70 VAL QG 13 no 100.0 100.0 13.184 13.187 0.004 31 10 no 0.116 0 0
1 71 LYS QB 38 no 100.0 98.8 0.666 0.674 0.008 14 6 no 0.164 0 0
1 71 LYS QD 49 no 100.0 100.0 0.603 0.603 0.000 12 4 no 0.054 0 0
1 71 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 71 LYS QG 41 no 100.0 99.8 0.556 0.556 0.001 13 4 no 0.100 0 0
1 73 PHE QB 40 no 95.0 95.8 0.055 0.057 0.002 13 2 no 0.116 0 0
1 74 ILE QG 34 no 100.0 100.0 0.508 0.508 0.000 14 1 no 0.000 0 0
1 76 GLN QB 56 no 100.0 99.9 1.868 1.870 0.001 11 2 no 0.091 0 0
1 76 GLN QE 147 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 GLN QG 43 no 100.0 100.0 0.375 0.375 0.000 12 0 no 0.000 0 0
1 78 LYS QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QB 66 no 100.0 100.0 0.293 0.293 0.000 9 4 no 0.000 0 0
1 79 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 80 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.071 0 0
1 80 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 80 ARG QG 75 no 0.0 0.0 0.000 0.032 0.032 8 2 no 0.280 0 0
1 81 PRO QB 39 no 100.0 99.1 0.520 0.525 0.005 13 1 no 0.216 0 0
1 81 PRO QD 50 no 95.0 94.8 0.577 0.608 0.032 12 5 no 0.280 0 0
1 81 PRO QG 89 no 5.0 100.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 82 ARG QB 48 no 100.0 99.4 0.105 0.106 0.001 12 4 no 0.076 0 0
1 82 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.065 0 0
1 82 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 83 LEU QD 22 no 100.0 100.0 9.266 9.266 0.000 17 6 no 0.025 0 0
1 84 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.089 0 0
1 85 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QG 97 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.148 0 0
1 87 VAL QG 2 no 100.0 100.0 19.316 19.317 0.002 47 9 no 0.081 0 0
1 88 SER QB 33 no 70.0 100.0 0.150 0.150 0.000 15 6 no 0.000 0 0
1 89 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 90 PRO QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 91 LEU QD 12 no 100.0 99.7 5.894 5.910 0.017 33 15 no 0.188 0 0
1 92 ASP QB 42 no 100.0 99.9 0.223 0.224 0.000 13 5 no 0.062 0 0
1 93 LEU QB 61 no 100.0 100.0 0.810 0.810 0.000 10 4 no 0.017 0 0
1 93 LEU QD 5 no 100.0 99.9 14.501 14.509 0.009 37 15 no 0.199 0 0
1 94 GLY QA 55 no 100.0 100.0 0.747 0.747 0.000 11 1 no 0.017 0 0
1 95 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.092 0 0
1 98 SER QB 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0
1 99 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 TRP QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 101 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LEU QD 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 104 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
stop_
save_
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