NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650807 |
6xeh   |
30763 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6xeh
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 0.228
_Stereo_assign_list.Total_e_high_states 214.612
_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 3 LYS QB 33 no 75.0 97.2 0.030 0.030 0.001 24 11 no 0.103 0 0
1 3 LYS QD 155 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 3 LYS QG 65 no 100.0 98.3 0.904 0.919 0.015 17 5 no 0.288 0 0
1 4 VAL QG 6 no 100.0 100.0 11.344 11.345 0.001 47 15 no 0.123 0 0
1 5 VAL QG 4 no 100.0 100.0 25.529 25.530 0.000 52 17 no 0.051 0 0
1 6 PHE QB 50 no 100.0 100.0 0.887 0.887 0.000 19 3 no 0.027 0 0
1 7 LEU QB 35 no 95.0 100.0 0.318 0.319 0.000 23 11 no 0.043 0 0
1 7 LEU QD 7 no 100.0 100.0 20.438 20.438 0.000 46 13 no 0.054 0 0
1 8 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 9 ASP QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 52 no 85.0 100.0 0.096 0.096 0.000 18 2 no 0.000 0 0
1 11 GLN QB 93 no 100.0 100.0 0.205 0.205 0.000 12 5 no 0.000 0 0
1 11 GLN QE 34 no 100.0 99.8 0.479 0.480 0.001 23 11 no 0.114 0 0
1 11 GLN QG 76 no 100.0 99.9 1.552 1.554 0.002 15 4 no 0.145 0 0
1 12 GLU QB 153 no 60.0 100.0 0.022 0.022 0.000 4 0 no 0.000 0 0
1 12 GLU QG 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ILE QG 20 no 100.0 100.0 0.686 0.686 0.000 26 7 no 0.047 0 0
1 14 ILE QG 23 no 100.0 100.0 0.504 0.504 0.000 25 2 no 0.020 0 0
1 15 GLU QB 112 no 100.0 100.0 0.158 0.158 0.000 10 2 no 0.000 0 0
1 15 GLU QG 57 no 100.0 99.8 0.849 0.850 0.001 18 6 no 0.079 0 0
1 16 GLU QB 49 no 100.0 99.7 0.768 0.770 0.002 20 11 no 0.122 0 0
1 16 GLU QG 21 no 100.0 99.7 0.310 0.311 0.001 26 8 no 0.087 0 0
1 17 VAL QG 2 no 100.0 100.0 11.270 11.272 0.002 54 12 no 0.143 0 0
1 19 LYS QG 126 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.128 0 0
1 20 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QE 131 no 100.0 0.0 0.000 0.005 0.005 8 6 no 0.177 0 0
1 20 LYS QG 95 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.109 0 0
1 22 GLU QB 108 no 100.0 100.0 0.157 0.157 0.000 10 0 no 0.000 0 0
1 22 GLU QG 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 23 GLU QB 118 no 100.0 100.0 0.325 0.325 0.000 9 0 no 0.000 0 0
1 23 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 GLU QB 88 no 100.0 100.0 0.158 0.158 0.000 12 0 no 0.000 0 0
1 24 GLU QG 36 no 40.0 92.9 0.011 0.012 0.001 22 4 no 0.103 0 0
1 26 TYR QB 59 no 100.0 100.0 0.127 0.127 0.000 18 7 no 0.000 0 0
1 27 ASP QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ILE QG 31 no 60.0 100.0 0.018 0.018 0.000 24 7 no 0.000 0 0
1 29 GLN QB 90 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.105 0 0
1 29 GLN QE 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QG 141 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.037 0 0
1 32 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 33 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LYS QE 124 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.193 0 0
1 35 LYS QG 137 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 37 ILE QG 41 no 100.0 100.0 0.431 0.431 0.000 22 11 no 0.035 0 0
1 38 ILE QG 39 no 100.0 99.6 0.260 0.261 0.001 22 6 no 0.116 0 0
1 39 ASP QB 28 no 100.0 96.4 0.175 0.181 0.007 24 3 no 0.185 0 0
1 40 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 40 ARG QG 53 no 100.0 98.7 0.953 0.965 0.013 18 3 no 0.185 0 0
1 41 LEU QB 26 no 95.0 100.0 0.415 0.415 0.000 25 14 no 0.000 0 0
1 41 LEU QD 10 no 100.0 100.0 17.454 17.462 0.008 41 13 no 0.169 0 0
1 42 LYS QB 105 no 80.0 100.0 0.034 0.034 0.000 10 0 no 0.000 0 0
1 42 LYS QG 46 no 15.0 100.0 0.000 0.000 0.000 20 7 no 0.000 0 0
1 43 ARG QB 61 no 100.0 82.6 0.046 0.056 0.010 18 10 no 0.200 0 0
1 43 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.081 0 0
1 43 ARG QG 98 no 100.0 99.5 0.528 0.530 0.002 11 3 no 0.121 0 0
1 45 ASN QB 48 no 90.0 99.8 1.313 1.316 0.003 20 9 no 0.121 0 0
1 45 ASN QD 96 no 55.0 94.2 0.187 0.198 0.011 12 7 no 0.200 0 0
1 46 ILE QG 45 no 100.0 100.0 0.834 0.834 0.000 21 7 no 0.000 0 0
1 47 ASP QB 115 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.103 0 0
1 48 MET QB 17 no 100.0 99.9 2.350 2.352 0.001 29 10 no 0.093 0 0
1 49 ILE QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ILE QG 19 no 90.0 99.6 0.196 0.197 0.001 28 9 no 0.101 0 0
1 51 VAL QG 12 no 100.0 99.9 5.624 5.629 0.005 37 8 no 0.111 0 0
1 52 LYS QB 30 no 100.0 100.0 0.172 0.172 0.000 24 7 no 0.000 0 0
1 52 LYS QD 32 no 90.0 100.0 0.147 0.147 0.000 24 9 no 0.031 0 0
1 52 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 52 LYS QG 58 no 100.0 99.9 0.661 0.662 0.001 18 7 no 0.065 0 0
1 54 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 55 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 57 GLU QB 103 no 100.0 100.0 0.314 0.314 0.000 10 0 no 0.000 0 0
1 58 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 59 ILE QG 63 no 100.0 100.0 0.564 0.564 0.000 17 1 no 0.000 0 0
1 60 SER QB 51 no 100.0 98.9 0.204 0.207 0.002 18 1 no 0.155 0 0
1 61 GLU QB 70 no 100.0 100.0 1.197 1.197 0.000 16 0 no 0.000 0 0
1 61 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.077 0 0
1 62 ILE QG 66 no 100.0 96.3 0.257 0.266 0.010 17 6 no 0.256 0 0
1 63 ILE QG 37 no 100.0 100.0 0.484 0.484 0.000 22 5 no 0.013 0 0
1 64 LYS QG 86 no 80.0 100.0 0.032 0.032 0.000 13 1 no 0.000 0 0
1 65 GLN QB 47 no 95.0 100.0 0.195 0.195 0.000 20 9 no 0.000 0 0
1 65 GLN QE 24 no 80.0 98.4 0.157 0.160 0.003 25 9 no 0.141 0 0
1 65 GLN QG 22 no 100.0 99.8 0.993 0.995 0.002 26 10 no 0.100 0 0
1 66 VAL QG 14 no 100.0 100.0 4.681 4.683 0.002 35 2 no 0.084 0 0
1 67 LEU QB 75 no 100.0 100.0 0.429 0.429 0.000 15 4 no 0.000 0 0
1 67 LEU QD 16 no 100.0 100.0 5.729 5.731 0.002 30 7 no 0.157 0 0
1 68 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 SER QB 54 no 100.0 0.0 0.000 0.013 0.013 18 4 no 0.304 0 0
1 70 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 27 no 100.0 99.8 0.138 0.138 0.000 24 3 no 0.050 0 0
1 72 LYS QG 83 no 70.0 92.3 0.078 0.084 0.006 13 0 no 0.139 0 0
1 73 VAL QG 9 no 100.0 99.9 5.811 5.815 0.004 41 9 no 0.116 0 0
1 74 LEU QB 44 no 35.0 99.2 0.007 0.007 0.000 21 7 no 0.035 0 0
1 74 LEU QD 1 no 100.0 100.0 11.200 11.200 0.000 60 24 no 0.041 0 0
1 75 ILE QG 38 no 100.0 100.0 1.544 1.544 0.000 22 6 no 0.054 0 0
1 76 LEU QB 25 no 100.0 100.0 0.317 0.317 0.000 25 12 no 0.000 0 0
1 76 LEU QD 5 no 100.0 100.0 16.477 16.477 0.000 48 18 no 0.000 0 0
1 77 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 78 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 79 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.068 0 0
1 81 ASN QB 68 no 100.0 100.0 0.018 0.018 0.000 17 8 no 0.000 0 0
1 81 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 82 ILE QG 56 no 100.0 100.0 1.155 1.155 0.000 18 5 no 0.000 0 0
1 83 ILE QG 29 no 100.0 100.0 0.575 0.575 0.000 24 4 no 0.000 0 0
1 84 GLU QB 74 no 35.0 99.5 0.400 0.402 0.002 15 3 no 0.154 0 0
1 86 ILE QG 18 no 100.0 100.0 0.220 0.220 0.000 28 0 no 0.000 0 0
1 87 ARG QB 80 no 100.0 100.0 0.256 0.256 0.000 14 0 no 0.000 0 0
1 87 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 88 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLN QB 72 no 100.0 100.0 0.125 0.125 0.000 16 5 no 0.000 0 0
1 89 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 89 GLN QG 81 no 75.0 96.3 0.071 0.074 0.003 14 2 no 0.101 0 0
1 91 PRO QB 147 no 100.0 100.0 0.677 0.677 0.000 4 0 no 0.000 0 0
1 91 PRO QD 85 no 95.0 99.4 0.102 0.103 0.001 13 1 no 0.076 0 0
1 91 PRO QG 135 no 100.0 98.6 0.151 0.153 0.002 6 0 no 0.184 0 0
1 92 LYS QB 109 no 100.0 99.8 0.397 0.398 0.001 10 1 no 0.091 0 0
1 92 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.037 0 0
1 93 VAL QG 15 no 100.0 100.0 5.596 5.597 0.001 30 4 no 0.095 0 0
1 94 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 94 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QB 42 no 100.0 100.0 0.968 0.968 0.000 22 13 no 0.012 0 0
1 96 ARG QD 62 no 20.0 99.6 0.070 0.070 0.000 18 12 no 0.070 0 0
1 96 ARG QG 87 no 85.0 96.7 0.190 0.197 0.006 13 5 no 0.243 0 0
1 97 ARG QB 110 no 20.0 100.0 0.001 0.001 0.000 10 2 no 0.000 0 0
1 99 GLN QB 77 no 70.0 100.0 0.231 0.231 0.000 15 6 no 0.000 0 0
1 99 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 99 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 100 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 101 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.046 0 0
1 101 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.054 0 0
1 102 GLU QG 99 no 95.0 97.9 1.882 1.922 0.040 10 0 no 0.428 0 0
1 103 GLU QB 79 no 100.0 100.0 0.782 0.782 0.000 14 0 no 0.000 0 0
1 103 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 104 VAL QG 3 no 100.0 100.0 11.560 11.561 0.001 54 25 no 0.099 0 0
1 105 LYS QB 60 no 100.0 88.9 0.034 0.039 0.004 18 10 no 0.118 0 0
1 105 LYS QD 40 no 100.0 99.6 2.046 2.053 0.007 22 10 no 0.122 0 0
1 105 LYS QE 67 no 100.0 98.9 0.105 0.106 0.001 17 8 no 0.093 0 0
1 105 LYS QG 55 no 100.0 100.0 0.139 0.139 0.000 18 5 no 0.000 0 0
1 108 VAL QG 11 no 100.0 100.0 11.488 11.489 0.001 39 10 no 0.143 0 0
1 109 GLU QB 84 no 100.0 99.9 0.825 0.826 0.001 13 1 no 0.106 0 0
1 109 GLU QG 43 no 100.0 99.7 0.873 0.875 0.003 21 6 no 0.171 0 0
1 110 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 111 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 112 LEU QB 78 no 65.0 100.0 0.053 0.053 0.000 15 7 no 0.000 0 0
1 112 LEU QD 8 no 100.0 100.0 10.592 10.593 0.001 43 16 no 0.093 0 0
1 113 LYS QB 97 no 100.0 100.0 0.387 0.387 0.000 11 0 no 0.028 0 0
1 113 LYS QG 64 no 85.0 100.0 0.331 0.331 0.000 17 4 no 0.000 0 0
1 114 GLU QB 134 no 100.0 100.0 0.177 0.177 0.000 6 0 no 0.000 0 0
1 114 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 GLY QA 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 118 LEU QD 13 no 100.0 99.9 2.176 2.178 0.002 36 12 no 0.082 0 0
1 119 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 119 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 11:08:38 AM GMT (wattos1)