NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633262 |
6ijq   |
36133 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ijq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.301
_Stereo_assign_list.Total_e_high_states 70.004
_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 2 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 GLY QA 109 no 30.0 90.1 0.018 0.020 0.002 3 0 no 0.147 0 0
1 6 PHE QB 20 no 100.0 0.0 0.000 0.101 0.101 9 0 no 0.596 0 1
1 7 GLU QB 32 no 70.0 100.0 0.557 0.557 0.000 8 0 no 0.000 0 0
1 9 LEU QD 1 no 100.0 98.2 1.408 1.435 0.027 20 2 no 0.267 0 0
1 10 TRP QB 50 no 100.0 0.0 0.000 0.084 0.084 6 0 no 0.291 0 0
1 11 SER QB 55 no 75.0 95.0 0.085 0.090 0.005 5 0 no 0.300 0 0
1 12 SER QB 31 no 100.0 96.8 0.502 0.518 0.016 8 0 no 0.264 0 0
1 13 LEU QD 9 no 100.0 90.0 1.650 1.833 0.183 12 0 no 0.598 0 4
1 14 GLU QB 105 no 25.0 98.9 0.026 0.026 0.000 4 0 no 0.053 0 0
1 15 PRO QD 23 no 75.0 100.0 0.045 0.045 0.000 9 4 no 0.000 0 0
1 15 PRO QG 22 no 80.0 100.0 0.053 0.053 0.000 9 4 no 0.000 0 0
1 16 ASP QB 155 no 25.0 96.9 0.068 0.071 0.002 2 0 no 0.210 0 0
2 8 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 VAL QG 8 no 90.0 88.0 0.700 0.795 0.096 12 0 no 0.415 0 0
2 15 ASP QB 52 no 0.0 0.0 0.000 0.009 0.009 6 4 no 0.261 0 0
2 16 PHE QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.126 0 0
2 18 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 21 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0
2 22 SER QB 16 no 5.0 0.0 0.000 0.070 0.070 10 0 no 0.346 0 0
2 23 GLN QB 49 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.337 0 0
2 23 GLN QE 151 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.389 0 0
2 24 LYS QB 48 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.249 0 0
2 26 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 TRP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 30 GLN QB 47 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.197 0 0
2 30 GLN QG 19 no 80.0 98.0 0.582 0.594 0.012 9 0 no 0.197 0 0
2 31 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 32 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 34 VAL QG 29 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.367 0 0
2 35 GLU QB 150 no 95.0 94.2 0.227 0.241 0.014 2 0 no 0.249 0 0
2 36 GLU QB 92 no 30.0 98.8 0.034 0.035 0.000 4 0 no 0.090 0 0
2 37 ASN QB 91 no 100.0 0.0 0.000 0.064 0.064 4 0 no 0.339 0 0
2 37 ASN QD 90 no 100.0 0.0 0.000 0.055 0.055 4 0 no 0.730 0 2
2 38 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 GLU QB 46 no 100.0 97.4 0.744 0.764 0.020 6 0 no 0.392 0 0
2 42 PRO QD 18 no 100.0 97.8 2.551 2.609 0.058 9 0 no 0.330 0 0
2 43 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 44 GLY QA 87 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.233 0 0
2 46 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 46 GLU QG 149 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.237 0 0
2 47 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 50 VAL QG 28 no 40.0 99.0 1.554 1.569 0.016 8 0 no 0.238 0 0
2 51 LYS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 LYS QD 34 no 100.0 0.0 0.000 0.024 0.024 8 4 no 0.261 0 0
2 51 LYS QE 147 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.250 0 0
2 51 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
2 52 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 52 GLN QE 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
2 54 LEU QD 2 no 100.0 98.2 1.748 1.780 0.032 20 4 no 0.250 0 0
2 55 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 55 ARG QD 145 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.221 0 0
2 56 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 56 GLU QG 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.129 0 0
2 61 PHE QB 144 yes 90.0 78.4 1.587 2.024 0.437 2 0 yes 1.433 2 12
2 62 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 63 LEU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 LEU QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 ARG QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 ARG QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 ARG QD 78 no 100.0 0.0 0.000 0.032 0.032 4 0 no 0.390 0 0
2 72 LEU QD 27 no 75.0 90.7 0.491 0.541 0.050 8 0 no 0.415 0 0
2 75 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.073 0 0
2 75 GLN QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 76 LEU QD 5 no 100.0 0.0 0.000 0.155 0.155 16 4 no 0.464 0 0
2 78 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
2 81 GLY QA 107 no 100.0 0.0 0.000 0.009 0.009 4 4 no 0.267 0 0
2 85 GLN QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
2 88 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 88 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 89 GLN QB 45 no 95.0 99.7 0.665 0.667 0.002 6 0 no 0.175 0 0
2 89 GLN QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 90 VAL QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 91 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 92 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 94 LEU QD 7 no 30.0 91.6 0.053 0.057 0.005 12 0 no 0.148 0 0
2 95 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 96 ARG QB 44 no 0.0 0.0 0.000 0.115 0.115 6 0 no 0.407 0 0
2 96 ARG QG 43 no 85.0 55.3 0.075 0.135 0.060 6 0 no 0.710 0 1
2 97 ASP QB 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
2 98 GLY QA 75 no 0.0 0.0 0.000 0.018 0.018 4 0 no 0.205 0 0
2 99 VAL QG 12 no 100.0 0.0 0.000 0.120 0.120 12 4 no 0.653 0 1
2 100 ASN QD 11 no 90.0 94.0 1.339 1.425 0.086 12 4 no 0.653 0 1
2 101 TRP QB 131 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.214 0 0
2 103 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 105 VAL QG 6 no 100.0 0.0 0.000 9.949 9.949 15 4 yes 4.642 34 40
2 107 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 107 PHE QE 108 no 100.0 100.0 8.591 8.592 0.000 3 0 no 0.033 0 0
2 110 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 111 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
2 114 LEU QD 14 no 95.0 98.7 0.975 0.988 0.013 11 0 no 0.223 0 0
2 115 CYS QB 17 no 100.0 96.7 0.140 0.144 0.005 10 6 no 0.231 0 0
2 116 VAL QG 21 no 100.0 99.4 1.590 1.599 0.009 9 2 no 0.231 0 0
2 117 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 118 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 119 VAL QG 3 no 100.0 93.5 0.878 0.939 0.061 19 4 no 0.379 0 0
2 120 ASP QB 15 no 60.0 99.3 0.038 0.039 0.000 10 0 no 0.055 0 0
2 121 LYS QB 41 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.352 0 0
2 121 LYS QD 128 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.188 0 0
2 122 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 123 MET QB 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
2 123 MET QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
2 124 GLN QE 69 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.199 0 0
2 124 GLN QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
2 125 VAL QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 126 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 126 LEU QD 36 no 15.0 31.2 0.004 0.013 0.009 7 4 no 0.267 0 0
2 127 VAL QG 33 no 25.0 90.8 0.242 0.266 0.025 8 4 no 0.363 0 0
2 129 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 129 ARG QD 123 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
2 129 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 130 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 133 TRP QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 134 MET QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 134 MET QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 138 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 138 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 139 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 139 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
2 140 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 142 LEU QD 26 no 0.0 0.0 0.000 0.018 0.018 8 0 no 0.286 0 0
2 145 TRP QB 40 no 30.0 97.2 0.255 0.263 0.007 6 0 no 0.194 0 0
2 147 GLN QB 63 no 45.0 99.1 0.378 0.382 0.003 4 0 no 0.133 0 0
2 148 GLU QG 25 no 100.0 0.0 0.000 0.037 0.037 8 0 no 0.421 0 0
2 149 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 149 ASN QD 39 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.191 0 0
2 151 GLY QA 117 no 10.0 98.9 0.121 0.123 0.001 2 0 no 0.154 0 0
2 152 TRP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 156 VAL QG 4 no 100.0 97.9 3.923 4.007 0.083 18 0 no 0.281 0 0
2 157 GLU QG 38 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.197 0 0
2 158 LEU QB 10 no 0.0 0.0 0.000 22.506 22.506 12 2 yes 4.473 40 40
2 158 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
2 159 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 161 ASN QB 59 no 65.0 95.9 0.521 0.543 0.022 4 0 no 0.436 0 0
2 162 ASN QB 35 no 5.0 81.7 0.001 0.001 0.000 7 0 no 0.050 0 0
2 166 GLU QB 58 no 100.0 0.0 0.000 0.066 0.066 4 0 no 0.316 0 0
2 168 ARG QB 115 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.314 0 0
2 168 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 169 LYS QB 24 no 90.0 95.2 0.134 0.140 0.007 8 0 no 0.253 0 0
2 169 LYS QG 57 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.175 0 0
2 170 GLY QA 113 no 65.0 98.3 0.150 0.153 0.003 2 0 no 0.153 0 0
2 171 GLN QE 112 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.255 0 0
2 172 GLU QG 37 no 100.0 0.0 0.000 0.104 0.104 6 0 yes 1.142 1 1
2 173 ARG QB 56 no 100.0 0.0 0.000 0.066 0.066 4 0 no 0.502 0 1
2 173 ARG QG 111 no 100.0 0.0 0.000 0.042 0.042 2 0 no 0.793 0 1
2 175 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 9:00:45 PM GMT (wattos1)