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 |
|
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397649 |
1sym   |
4001 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sym
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_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 0.323
_Stereo_assign_list.Total_e_high_states 54.241
_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 4 LEU QB 112 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.101 0 0
1 4 LEU QD 6 no 100.0 99.6 2.908 2.920 0.011 30 10 no 0.233 0 0
1 8 MET QB 62 no 100.0 99.8 2.506 2.511 0.005 6 0 no 0.171 0 0
1 9 VAL QG 32 no 100.0 100.0 0.000 0.000 0.000 10 1 no 0.011 0 0
1 11 LEU QD 16 no 100.0 99.6 1.546 1.553 0.006 23 4 no 0.196 0 0
1 13 ASP QB 50 no 20.0 1.9 0.000 0.004 0.004 7 0 no 0.079 0 0
1 14 VAL QG 18 no 25.0 5.3 0.001 0.016 0.015 21 7 no 0.189 0 0
1 15 PHE QB 72 no 45.0 100.0 0.015 0.015 0.000 5 0 no 0.000 0 0
1 16 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QB 40 no 75.0 99.6 0.072 0.072 0.000 8 1 no 0.040 0 0
1 17 GLN QG 128 no 20.0 99.1 0.026 0.026 0.000 2 1 no 0.052 0 0
1 20 GLY QA 111 no 100.0 0.0 0.000 0.002 0.002 3 0 no 0.082 0 0
1 21 ARG QG 142 no 35.0 100.0 0.058 0.058 0.000 1 0 no 0.004 0 0
1 22 GLU QB 110 no 35.0 97.8 0.037 0.038 0.001 3 0 no 0.082 0 0
1 23 GLY QA 91 no 80.0 99.5 0.196 0.197 0.001 4 0 no 0.074 0 0
1 24 ASP QB 61 no 15.0 88.7 0.040 0.045 0.005 6 0 no 0.183 0 0
1 26 HIS QB 71 no 90.0 99.5 0.275 0.276 0.001 5 0 no 0.109 0 0
1 27 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 LEU QB 49 no 100.0 100.0 2.085 2.085 0.000 7 0 no 0.045 0 0
1 29 LYS QB 60 no 100.0 99.7 0.397 0.398 0.001 6 0 no 0.127 0 0
1 30 LYS QD 126 no 80.0 99.7 0.221 0.221 0.001 2 0 no 0.061 0 0
1 32 GLU QB 28 no 100.0 100.0 0.333 0.333 0.000 11 0 no 0.047 0 0
1 33 LEU QB 48 no 100.0 100.0 1.264 1.265 0.000 7 0 no 0.043 0 0
1 33 LEU QD 14 no 100.0 99.8 0.503 0.504 0.001 27 8 no 0.086 0 0
1 34 LYS QB 30 no 20.0 26.8 0.003 0.010 0.007 11 2 no 0.110 0 0
1 34 LYS QG 90 no 65.0 100.0 0.043 0.043 0.000 4 0 no 0.000 0 0
1 35 GLU QB 108 no 90.0 99.2 1.741 1.755 0.014 3 0 no 0.137 0 0
1 35 GLU QG 89 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.084 0 0
1 36 LEU QB 39 no 100.0 99.7 2.733 2.740 0.007 8 1 no 0.126 0 0
1 36 LEU QD 2 no 100.0 98.9 0.954 0.965 0.010 31 8 no 0.206 0 0
1 37 ILE QG 107 no 100.0 99.8 0.518 0.519 0.001 3 0 no 0.055 0 0
1 38 ASN QB 59 no 95.0 99.7 0.457 0.458 0.001 6 0 no 0.090 0 0
1 38 ASN QD 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 ASN QB 70 no 70.0 99.9 0.089 0.089 0.000 5 0 no 0.025 0 0
1 39 ASN QD 140 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.037 0 0
1 40 GLU QG 144 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 LEU QB 139 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.123 0 0
1 41 LEU QD 20 no 95.0 99.9 1.455 1.457 0.002 18 7 no 0.126 0 0
1 45 LEU QB 106 no 40.0 100.0 0.035 0.035 0.000 3 0 no 0.000 0 0
1 46 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 48 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 50 GLU QB 76 no 100.0 51.9 0.000 0.000 0.000 5 2 no 0.057 0 0
1 50 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLN QB 69 no 40.0 99.9 0.019 0.019 0.000 5 0 no 0.014 0 0
1 53 VAL QG 24 no 5.0 21.2 0.000 0.000 0.000 16 3 no 0.028 0 0
1 54 VAL QG 22 no 90.0 98.7 0.189 0.191 0.002 17 1 no 0.114 0 0
1 57 VAL QG 10 no 100.0 82.3 0.003 0.004 0.001 27 6 no 0.122 0 0
1 58 MET QB 58 no 100.0 99.7 1.545 1.550 0.004 6 0 no 0.118 0 0
1 59 GLU QG 124 no 95.0 100.0 0.446 0.446 0.000 2 0 no 0.047 0 0
1 61 LEU QB 57 no 100.0 99.6 0.007 0.007 0.000 6 0 no 0.107 0 0
1 61 LEU QD 4 no 20.0 70.4 0.001 0.001 0.000 30 7 no 0.074 0 0
1 66 ASP QB 88 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 67 GLY QA 87 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.082 0 0
1 68 GLU QG 105 no 85.0 100.0 0.350 0.350 0.000 3 0 no 0.001 0 0
1 69 CYS QB 86 no 100.0 100.0 0.644 0.644 0.000 4 0 no 0.055 0 0
1 70 ASP QB 85 no 95.0 99.3 0.052 0.052 0.000 4 0 no 0.069 0 0
1 72 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 72 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 73 GLU QB 47 no 15.0 98.7 0.230 0.233 0.003 7 0 no 0.092 0 0
1 73 GLU QG 68 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.121 0 0
1 74 PHE QB 46 no 100.0 99.9 0.776 0.777 0.000 7 0 no 0.064 0 0
1 75 MET QB 38 no 100.0 97.9 0.197 0.202 0.004 8 1 no 0.106 0 0
1 77 PHE QB 26 no 25.0 90.1 0.005 0.006 0.001 12 2 no 0.050 0 0
1 78 VAL QG 8 no 5.0 0.7 0.000 0.008 0.008 28 8 no 0.238 0 0
1 80 MET QB 34 no 80.0 97.6 0.215 0.220 0.005 9 3 no 0.098 0 0
1 80 MET QG 74 no 95.0 62.7 0.001 0.001 0.001 5 1 no 0.107 0 0
1 81 VAL QG 13 no 100.0 98.7 1.078 1.092 0.014 27 8 no 0.219 0 0
1 85 CYS QB 137 no 40.0 100.0 0.117 0.117 0.000 1 0 no 0.021 0 0
1 89 PHE QB 104 no 90.0 98.6 0.153 0.156 0.002 3 0 no 0.155 0 0
1 90 GLU QB 121 no 70.0 98.4 0.221 0.225 0.004 2 0 no 0.145 0 0
1 91 HIS QB 103 no 35.0 100.0 0.168 0.168 0.000 3 0 no 0.033 0 0
1 92 GLU QB 136 no 40.0 98.8 0.025 0.025 0.000 1 0 no 0.079 0 0
2 4 LEU QB 102 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.101 0 0
2 4 LEU QD 5 no 100.0 99.6 2.912 2.924 0.012 30 10 no 0.206 0 0
2 8 MET QB 56 no 100.0 99.8 2.506 2.511 0.005 6 0 no 0.168 0 0
2 9 VAL QG 31 no 100.0 100.0 0.000 0.000 0.000 10 1 no 0.016 0 0
2 11 LEU QD 15 no 100.0 99.6 1.540 1.547 0.006 23 4 no 0.197 0 0
2 13 ASP QB 45 no 20.0 1.8 0.000 0.004 0.004 7 0 no 0.078 0 0
2 14 VAL QG 17 no 25.0 4.9 0.001 0.016 0.015 21 7 no 0.192 0 0
2 15 PHE QB 67 no 45.0 100.0 0.015 0.015 0.000 5 0 no 0.000 0 0
2 16 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 GLN QB 37 no 75.0 99.6 0.072 0.072 0.000 8 1 no 0.039 0 0
2 17 GLN QG 127 no 20.0 99.2 0.026 0.026 0.000 2 1 no 0.048 0 0
2 20 GLY QA 101 no 100.0 0.0 0.000 0.002 0.002 3 0 no 0.081 0 0
2 21 ARG QG 135 no 35.0 100.0 0.058 0.058 0.000 1 0 no 0.004 0 0
2 22 GLU QB 100 no 35.0 97.9 0.037 0.038 0.001 3 0 no 0.079 0 0
2 23 GLY QA 83 no 80.0 99.4 0.197 0.198 0.001 4 0 no 0.076 0 0
2 24 ASP QB 55 no 15.0 88.6 0.040 0.045 0.005 6 0 no 0.185 0 0
2 26 HIS QB 66 no 90.0 99.5 0.276 0.277 0.001 5 0 no 0.109 0 0
2 27 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 28 LEU QB 44 no 100.0 100.0 2.084 2.084 0.000 7 0 no 0.046 0 0
2 29 LYS QB 54 no 100.0 99.7 0.397 0.398 0.001 6 0 no 0.126 0 0
2 30 LYS QD 120 no 80.0 99.7 0.221 0.221 0.001 2 0 no 0.063 0 0
2 32 GLU QB 27 no 100.0 100.0 0.333 0.333 0.000 11 0 no 0.047 0 0
2 33 LEU QB 43 no 100.0 100.0 1.263 1.264 0.000 7 0 no 0.044 0 0
2 33 LEU QD 12 no 100.0 99.8 0.502 0.503 0.001 27 8 no 0.086 0 0
2 34 LYS QB 29 no 20.0 27.2 0.003 0.010 0.007 11 2 no 0.110 0 0
2 34 LYS QG 82 no 65.0 100.0 0.043 0.043 0.000 4 0 no 0.000 0 0
2 35 GLU QB 98 no 90.0 99.2 1.741 1.754 0.014 3 0 no 0.137 0 0
2 35 GLU QG 81 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.084 0 0
2 36 LEU QB 36 no 100.0 99.7 2.730 2.737 0.007 8 1 no 0.125 0 0
2 36 LEU QD 1 no 100.0 98.9 0.955 0.966 0.011 31 8 no 0.233 0 0
2 37 ILE QG 97 no 100.0 99.8 0.518 0.519 0.001 3 0 no 0.055 0 0
2 38 ASN QB 53 no 95.0 99.7 0.457 0.458 0.001 6 0 no 0.089 0 0
2 38 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 39 ASN QB 65 no 70.0 99.9 0.089 0.089 0.000 5 0 no 0.023 0 0
2 39 ASN QD 133 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.038 0 0
2 40 GLU QG 143 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 41 LEU QB 132 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.126 0 0
2 41 LEU QD 19 no 95.0 99.9 1.453 1.455 0.002 18 7 no 0.126 0 0
2 45 LEU QB 96 no 40.0 100.0 0.034 0.034 0.000 3 0 no 0.000 0 0
2 46 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
2 48 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 50 GLU QB 75 no 100.0 55.9 0.000 0.000 0.000 5 2 no 0.057 0 0
2 50 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 51 GLN QB 64 no 40.0 99.9 0.019 0.019 0.000 5 0 no 0.014 0 0
2 53 VAL QG 23 no 5.0 14.1 0.000 0.000 0.000 16 3 no 0.029 0 0
2 54 VAL QG 21 no 90.0 98.7 0.188 0.191 0.002 17 1 no 0.113 0 0
2 57 VAL QG 9 no 100.0 82.4 0.003 0.003 0.001 27 6 no 0.121 0 0
2 58 MET QB 52 no 100.0 99.7 1.546 1.550 0.004 6 0 no 0.115 0 0
2 59 GLU QG 118 no 95.0 100.0 0.446 0.446 0.000 2 0 no 0.045 0 0
2 61 LEU QB 51 no 100.0 99.6 0.007 0.007 0.000 6 0 no 0.108 0 0
2 61 LEU QD 3 no 20.0 70.8 0.001 0.001 0.000 30 7 no 0.073 0 0
2 66 ASP QB 80 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.107 0 0
2 67 GLY QA 79 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.084 0 0
2 68 GLU QG 95 no 85.0 100.0 0.350 0.350 0.000 3 0 no 0.003 0 0
2 69 CYS QB 78 no 100.0 100.0 0.644 0.645 0.000 4 0 no 0.055 0 0
2 70 ASP QB 77 no 95.0 99.3 0.052 0.052 0.000 4 0 no 0.070 0 0
2 72 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
2 72 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
2 73 GLU QB 42 no 15.0 98.7 0.230 0.233 0.003 7 0 no 0.092 0 0
2 73 GLU QG 63 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.120 0 0
2 74 PHE QB 41 no 100.0 99.9 0.777 0.777 0.001 7 0 no 0.065 0 0
2 75 MET QB 35 no 100.0 97.9 0.197 0.201 0.004 8 1 no 0.106 0 0
2 77 PHE QB 25 no 25.0 90.0 0.006 0.006 0.001 12 2 no 0.051 0 0
2 78 VAL QG 7 no 5.0 0.7 0.000 0.008 0.008 28 8 no 0.245 0 0
2 80 MET QB 33 no 80.0 97.6 0.216 0.221 0.005 9 3 no 0.102 0 0
2 80 MET QG 73 no 95.0 62.2 0.001 0.001 0.001 5 1 no 0.106 0 0
2 81 VAL QG 11 no 100.0 98.7 1.076 1.090 0.014 27 8 no 0.219 0 0
2 85 CYS QB 130 no 40.0 100.0 0.117 0.117 0.000 1 0 no 0.016 0 0
2 89 PHE QB 94 no 90.0 98.7 0.153 0.155 0.002 3 0 no 0.154 0 0
2 90 GLU QB 115 no 70.0 98.4 0.221 0.225 0.004 2 0 no 0.146 0 0
2 91 HIS QB 93 no 35.0 100.0 0.168 0.168 0.000 3 0 no 0.035 0 0
2 92 GLU QB 129 no 40.0 98.8 0.025 0.025 0.000 1 0 no 0.079 0 0
stop_
save_
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