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 |
|
|
494014 |
2l5o   |
17277 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l5o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_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 0.436
_Stereo_assign_list.Total_e_high_states 35.039
_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 6 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.053 0 0
1 6 LYS QG 157 no 15.0 42.4 0.001 0.001 0.001 1 0 no 0.124 0 0
1 9 PRO QB 119 no 40.0 98.2 0.373 0.380 0.007 4 2 no 0.237 0 0
1 9 PRO QD 15 no 100.0 0.0 0.000 0.001 0.001 17 6 no 0.130 0 0
1 9 PRO QG 52 no 20.0 99.9 0.150 0.150 0.000 9 4 no 0.047 0 0
1 12 SER QB 133 no 25.0 99.6 0.161 0.162 0.001 3 1 no 0.098 0 0
1 13 LEU QD 5 no 80.0 99.1 0.205 0.207 0.002 22 4 no 0.076 0 0
1 14 PRO QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 26 no 100.0 0.0 0.000 0.002 0.002 13 5 no 0.145 0 0
1 16 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LEU QD 8 no 100.0 99.4 0.570 0.574 0.004 22 11 no 0.209 0 0
1 17 HIS QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 115 no 100.0 100.0 0.909 0.910 0.000 4 0 no 0.071 0 0
1 19 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 LYS QG 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 VAL QG 21 no 75.0 98.8 0.401 0.406 0.005 14 3 no 0.145 0 0
1 22 SER QB 63 no 40.0 91.9 0.065 0.070 0.006 8 1 no 0.144 0 0
1 23 ASN QB 125 no 20.0 99.7 0.183 0.184 0.001 3 0 no 0.095 0 0
1 23 ASN QD 87 no 20.0 96.4 0.047 0.049 0.002 6 1 no 0.082 0 0
1 26 LEU QB 40 no 100.0 99.9 1.309 1.310 0.002 11 8 no 0.111 0 0
1 26 LEU QD 2 no 90.0 99.9 2.639 2.642 0.004 26 9 no 0.169 0 0
1 27 GLN QB 114 no 45.0 84.1 0.017 0.020 0.003 4 0 no 0.089 0 0
1 27 GLN QE 120 no 65.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
1 27 GLN QG 38 no 55.0 92.2 0.027 0.030 0.002 11 4 no 0.110 0 0
1 28 GLY QA 58 no 80.0 97.5 0.455 0.467 0.012 8 0 no 0.344 0 0
1 29 LYS QB 113 no 20.0 100.0 0.118 0.118 0.000 4 0 no 0.000 0 0
1 30 VAL QG 43 no 15.0 97.8 0.156 0.159 0.003 10 2 no 0.179 0 0
1 32 LEU QB 19 no 100.0 0.1 0.000 0.001 0.001 15 7 no 0.125 0 0
1 32 LEU QD 11 no 85.0 99.9 1.553 1.554 0.001 21 9 no 0.080 0 0
1 33 ILE QG 104 no 100.0 100.0 0.003 0.003 0.000 5 1 no 0.098 0 0
1 34 ASN QB 132 no 20.0 99.5 0.174 0.175 0.001 3 1 no 0.080 0 0
1 35 PHE QB 28 no 25.0 99.6 0.129 0.130 0.001 12 1 no 0.061 0 0
1 36 TRP QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 37 PHE QB 97 no 35.0 95.5 0.043 0.045 0.002 6 5 no 0.119 0 0
1 38 PRO QB 105 no 40.0 100.0 0.161 0.162 0.000 5 2 no 0.031 0 0
1 38 PRO QD 17 no 70.0 97.4 0.072 0.074 0.002 17 10 no 0.111 0 0
1 38 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 CYS QB 49 no 100.0 0.0 0.000 0.002 0.002 9 1 no 0.129 0 0
1 41 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.017 0 0
1 41 PRO QG 94 no 100.0 100.0 0.235 0.235 0.000 6 4 no 0.000 0 0
1 42 GLY QA 102 no 70.0 99.7 0.317 0.318 0.001 5 0 no 0.068 0 0
1 43 CYS QB 90 no 30.0 28.8 0.001 0.004 0.003 6 2 no 0.077 0 0
1 44 VAL QG 42 no 100.0 44.6 0.000 0.001 0.000 10 0 no 0.091 0 0
1 45 SER QB 155 no 5.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 46 GLU QB 86 no 100.0 0.0 0.000 0.009 0.009 6 1 no 0.192 0 0
1 46 GLU QG 131 no 100.0 0.0 0.000 0.001 0.001 3 1 no 0.081 0 0
1 47 MET QB 77 no 5.0 94.7 0.162 0.171 0.009 7 3 no 0.200 0 0
1 47 MET QG 32 no 30.0 98.4 0.027 0.027 0.000 12 4 no 0.057 0 0
1 48 PRO QB 93 no 35.0 100.0 0.002 0.002 0.000 6 4 no 0.000 0 0
1 48 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0
1 48 PRO QG 107 no 5.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 49 LYS QB 70 no 65.0 99.6 0.234 0.235 0.001 7 0 no 0.131 0 0
1 49 LYS QG 112 no 95.0 94.9 0.000 0.001 0.000 4 0 no 0.094 0 0
1 50 ILE QG 57 no 90.0 99.6 0.381 0.383 0.001 8 0 no 0.123 0 0
1 51 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 55 ASN QB 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 ASN QD 118 no 10.0 43.9 0.002 0.005 0.003 4 2 no 0.112 0 0
1 56 ASP QB 69 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.087 0 0
1 57 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 58 LYS QB 141 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 58 LYS QD 154 no 15.0 96.2 0.059 0.061 0.002 1 0 no 0.180 0 0
1 58 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 59 ASN QB 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 ASN QD 137 no 65.0 99.6 0.413 0.415 0.001 3 3 no 0.112 0 0
1 60 LYS QG 62 no 35.0 98.0 0.062 0.063 0.001 8 1 no 0.115 0 0
1 61 ASN QB 61 no 65.0 95.4 0.212 0.222 0.010 8 1 no 0.187 0 0
1 61 ASN QD 158 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 GLN QE 91 no 95.0 34.1 0.001 0.003 0.002 6 3 no 0.140 0 0
1 63 GLN QG 76 no 100.0 0.0 0.000 0.004 0.004 7 2 no 0.188 0 0
1 64 VAL QG 6 no 35.0 96.0 0.035 0.036 0.001 22 6 no 0.125 0 0
1 65 LEU QB 30 no 60.0 99.8 0.089 0.089 0.000 12 3 no 0.060 0 0
1 65 LEU QD 13 no 30.0 99.7 0.058 0.059 0.000 17 4 no 0.046 0 0
1 67 VAL QG 9 no 40.0 99.7 0.478 0.479 0.001 21 4 no 0.080 0 0
1 69 GLN QB 75 no 65.0 96.1 0.388 0.404 0.016 7 2 no 0.317 0 0
1 69 GLN QE 136 no 10.0 99.8 0.049 0.049 0.000 3 2 no 0.034 0 0
1 69 GLN QG 60 no 100.0 0.0 0.000 0.002 0.002 8 1 no 0.088 0 0
1 70 PRO QB 124 no 100.0 99.6 0.744 0.747 0.003 3 0 no 0.206 0 0
1 70 PRO QD 44 no 95.0 99.4 0.567 0.570 0.004 10 6 no 0.146 0 0
1 70 PRO QG 92 no 15.0 91.3 0.001 0.001 0.000 6 4 no 0.051 0 0
1 71 ILE QG 100 no 50.0 91.6 0.024 0.026 0.002 5 0 no 0.205 0 0
1 72 ASP QB 41 no 95.0 4.5 0.000 0.008 0.008 11 9 no 0.148 0 0
1 73 PRO QB 84 no 20.0 100.0 0.005 0.005 0.000 6 1 no 0.000 0 0
1 73 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.015 0 0
1 73 PRO QG 140 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 74 ILE QG 130 no 20.0 98.4 0.088 0.090 0.001 3 1 no 0.089 0 0
1 75 GLU QG 103 no 50.0 88.0 0.097 0.110 0.013 5 1 no 0.241 0 0
1 76 SER QB 79 no 15.0 91.2 0.067 0.074 0.007 7 7 no 0.148 0 0
1 77 VAL QG 3 no 90.0 99.5 0.688 0.692 0.003 25 9 no 0.119 0 0
1 78 ARG QD 89 no 35.0 90.0 0.106 0.118 0.012 6 2 no 0.394 0 0
1 79 GLN QB 81 no 5.0 0.9 0.000 0.001 0.001 6 0 no 0.127 0 0
1 79 GLN QE 135 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.067 0 0
1 79 GLN QG 134 no 100.0 0.0 0.000 0.001 0.001 3 2 no 0.067 0 0
1 80 TYR QB 51 no 10.0 99.0 0.001 0.001 0.000 9 3 no 0.012 0 0
1 81 VAL QG 20 no 85.0 98.6 0.076 0.077 0.001 14 3 no 0.085 0 0
1 82 LYS QB 123 no 55.0 98.8 0.831 0.841 0.010 3 0 no 0.260 0 0
1 83 ASP QB 47 no 60.0 97.3 0.058 0.059 0.002 9 0 no 0.137 0 0
1 84 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 GLY QA 129 no 80.0 18.7 0.001 0.005 0.004 3 1 no 0.250 0 0
1 86 LEU QB 39 no 100.0 99.7 2.105 2.112 0.007 11 6 no 0.172 0 0
1 86 LEU QD 1 no 100.0 99.8 2.222 2.227 0.005 32 16 no 0.250 0 0
1 87 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 87 PRO QG 31 no 100.0 95.5 0.002 0.002 0.000 12 4 no 0.044 0 0
1 88 PHE QB 29 no 100.0 93.6 0.088 0.094 0.006 12 2 no 0.251 0 0
1 90 VAL QG 59 no 100.0 100.0 4.200 4.202 0.001 8 1 no 0.069 0 0
1 91 MET QB 66 no 55.0 92.0 0.026 0.028 0.002 8 6 no 0.209 0 0
1 91 MET QG 25 no 45.0 87.5 0.019 0.022 0.003 13 5 no 0.209 0 0
1 92 TYR QB 23 no 75.0 98.3 0.247 0.252 0.004 13 3 no 0.250 0 0
1 93 ASP QB 72 no 10.0 95.3 0.062 0.065 0.003 7 1 no 0.205 0 0
1 95 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LYS QD 128 no 30.0 96.5 0.203 0.211 0.007 3 1 no 0.369 0 0
1 98 VAL QG 4 no 85.0 98.4 0.607 0.617 0.010 24 4 no 0.234 0 0
1 99 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 100 GLN QB 80 no 100.0 91.1 0.015 0.016 0.001 6 0 no 0.222 0 0
1 100 GLN QG 71 no 15.0 93.1 0.102 0.110 0.008 7 1 no 0.179 0 0
1 102 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 105 GLN QB 148 no 5.0 33.7 0.005 0.014 0.009 2 1 no 0.226 0 0
1 105 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 VAL QG 48 no 30.0 78.1 0.044 0.057 0.012 9 1 no 0.226 0 0
1 107 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 108 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 110 SER QB 88 no 35.0 99.8 0.043 0.043 0.000 6 2 no 0.030 0 0
1 111 VAL QG 12 no 10.0 99.1 0.078 0.079 0.001 17 1 no 0.111 0 0
1 112 LEU QB 33 no 80.0 98.4 0.244 0.248 0.004 12 6 no 0.140 0 0
1 112 LEU QD 7 no 80.0 98.1 0.420 0.428 0.008 22 11 no 0.197 0 0
1 113 ILE QG 46 no 100.0 99.8 1.120 1.123 0.002 9 0 no 0.130 0 0
1 114 GLY QA 14 no 65.0 98.8 0.205 0.207 0.003 17 5 no 0.179 0 0
1 115 LYS QG 109 no 25.0 99.6 0.055 0.055 0.000 4 0 no 0.046 0 0
1 116 LYS QB 108 no 25.0 85.3 0.150 0.175 0.026 4 0 no 0.299 0 0
1 117 GLY QA 45 no 75.0 99.1 0.356 0.359 0.003 10 8 no 0.151 0 0
1 119 ILE QG 55 no 40.0 95.7 0.219 0.228 0.010 8 0 no 0.180 0 0
1 120 LEU QB 78 no 15.0 97.0 0.081 0.083 0.003 7 4 no 0.125 0 0
1 120 LEU QD 16 no 95.0 99.9 2.867 2.870 0.003 17 9 no 0.140 0 0
1 121 LYS QB 34 no 30.0 98.1 0.024 0.025 0.000 12 7 no 0.051 0 0
1 121 LYS QD 147 no 25.0 88.8 0.151 0.170 0.019 2 1 no 0.290 0 0
1 123 TYR QB 37 no 90.0 61.5 0.003 0.004 0.002 11 3 no 0.142 0 0
1 124 VAL QG 36 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.060 0 0
1 125 GLY QA 74 no 60.0 98.6 0.086 0.088 0.001 7 2 no 0.102 0 0
1 126 GLU QB 117 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.081 0 0
1 126 GLU QG 73 no 20.0 99.6 0.040 0.040 0.000 7 2 no 0.045 0 0
1 127 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 127 PRO QD 22 no 100.0 100.0 0.000 0.000 0.000 14 12 no 0.012 0 0
1 127 PRO QG 53 no 100.0 100.0 0.656 0.656 0.000 9 5 no 0.035 0 0
1 128 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 130 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 132 LEU QB 24 no 55.0 95.8 0.040 0.042 0.002 13 4 no 0.098 0 0
1 132 LEU QD 10 no 45.0 99.9 0.131 0.131 0.000 21 7 no 0.037 0 0
1 134 GLN QG 98 no 75.0 33.6 0.021 0.063 0.042 5 0 no 0.364 0 0
1 135 GLU QB 50 no 90.0 98.2 0.697 0.710 0.013 9 2 no 0.197 0 0
1 136 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 137 ASP QB 122 no 50.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 141 ARG QD 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 141 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 142 ASN QB 146 no 80.0 99.3 0.471 0.475 0.003 2 1 no 0.243 0 0
1 142 ASN QD 145 no 90.0 15.6 0.000 0.002 0.001 2 1 no 0.115 0 0
1 146 GLU QB 151 no 5.0 80.5 0.000 0.000 0.000 1 0 no 0.040 0 0
stop_
save_
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