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 |
|
|
645929 |
6gc3   |
34260 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gc3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 5.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.468
_Stereo_assign_list.Total_e_high_states 87.401
_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 7 PHE QB 23 no 100.0 100.0 2.993 2.993 0.000 13 4 no 0.036 0 0
1 8 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PHE QB 2 no 100.0 97.7 5.040 5.158 0.119 27 4 yes 1.497 1 1
1 11 VAL QG 38 no 95.0 0.0 0.000 0.047 0.047 10 2 no 0.321 0 0
1 14 LEU QB 7 no 100.0 99.6 1.841 1.848 0.007 21 4 no 0.148 0 0
1 14 LEU QD 3 no 100.0 0.0 0.000 0.414 0.414 24 6 yes 1.037 1 11
1 15 GLU QG 13 no 100.0 99.4 2.905 2.923 0.017 17 2 no 0.154 0 0
1 17 PHE QB 33 no 100.0 98.5 1.083 1.100 0.017 11 0 no 0.498 0 0
1 19 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 24 no 100.0 99.8 0.361 0.362 0.001 13 6 no 0.059 0 0
1 20 LEU QD 31 no 100.0 0.0 0.000 0.114 0.114 12 2 no 0.774 0 3
1 21 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 SER QB 110 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.267 0 0
1 23 GLY QA 85 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.059 0 0
1 24 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.058 0 0
1 25 SER QB 115 no 100.0 0.0 0.000 0.004 0.004 2 2 no 0.111 0 0
1 26 GLY QA 10 no 100.0 99.9 2.809 2.811 0.002 19 3 no 0.077 0 0
1 28 ARG QB 12 no 100.0 99.7 5.159 5.174 0.015 17 2 no 0.193 0 0
1 29 ILE QG 35 no 100.0 99.9 2.066 2.068 0.002 11 3 no 0.072 0 0
1 30 LYS QG 48 no 100.0 100.0 1.283 1.283 0.000 8 0 no 0.011 0 0
1 31 LYS QG 81 no 100.0 99.8 1.941 1.945 0.005 4 0 no 0.125 0 0
1 32 LEU QB 45 no 100.0 92.3 2.203 2.386 0.183 9 2 no 0.729 0 6
1 32 LEU QD 1 no 85.0 0.0 0.000 2.835 2.835 32 4 yes 1.436 20 65
1 35 TYR QB 19 no 100.0 100.0 1.432 1.432 0.001 14 0 no 0.055 0 0
1 37 LEU QB 21 no 100.0 98.9 0.924 0.934 0.010 13 0 no 0.140 0 0
1 37 LEU QD 29 no 100.0 0.0 0.000 0.087 0.087 12 0 no 0.870 0 2
1 38 ASP QB 47 no 0.0 0.0 0.000 0.019 0.019 8 0 no 0.209 0 0
1 39 HIS QB 59 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.078 0 0
1 41 ASP QB 80 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.183 0 0
1 42 ILE QG 34 no 95.0 99.1 1.495 1.508 0.013 11 2 no 0.291 0 0
1 43 GLU QB 11 no 100.0 99.9 1.436 1.437 0.001 17 1 no 0.078 0 0
1 44 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 60 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.063 0 0
1 45 LYS QD 51 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.191 0 0
1 45 LYS QE 20 no 100.0 0.0 0.000 0.021 0.021 14 4 no 0.230 0 0
1 45 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ILE QG 28 no 100.0 99.7 1.629 1.633 0.005 12 0 no 0.128 0 0
1 47 ILE QG 27 no 100.0 99.8 1.381 1.383 0.003 12 0 no 0.082 0 0
1 49 LEU QB 43 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.111 0 0
1 49 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 50 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 63 no 100.0 99.9 2.184 2.187 0.003 5 0 no 0.096 0 0
1 52 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 53 TYR QB 17 no 100.0 54.5 0.706 1.297 0.590 16 4 yes 1.277 2 17
1 55 ARG QB 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 56 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 58 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QD 16 no 100.0 99.5 2.822 2.835 0.013 16 2 no 0.163 0 0
1 59 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 22 no 100.0 99.9 5.097 5.102 0.004 13 3 no 0.096 0 0
1 63 LEU QD 4 no 100.0 0.0 0.000 0.168 0.168 22 2 no 0.902 0 5
1 64 GLY QA 6 no 100.0 100.0 1.600 1.600 0.000 21 2 no 0.039 0 0
1 66 LEU QB 30 no 100.0 99.9 3.145 3.150 0.005 12 1 no 0.197 0 0
1 66 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ILE QG 9 no 100.0 99.6 3.614 3.630 0.016 19 2 no 0.156 0 0
1 70 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 72 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLY QA 18 no 100.0 98.2 0.945 0.963 0.018 14 0 no 0.198 0 0
1 76 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 77 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 78 ASP QB 76 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.104 0 0
1 79 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLY QA 8 no 100.0 99.8 4.385 4.393 0.008 20 1 no 0.110 0 0
1 94 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.026 0 0
1 98 ILE QG 49 no 100.0 98.4 0.808 0.821 0.013 8 2 no 0.370 0 0
1 99 ASN QB 32 no 100.0 99.5 4.794 4.817 0.023 11 0 no 0.286 0 0
1 101 LEU QB 41 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.210 0 0
1 101 LEU QD 40 no 5.0 0.0 0.000 0.983 0.983 10 4 yes 1.260 6 19
1 103 GLU QG 57 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.209 0 0
1 104 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLN QG 26 no 100.0 100.0 2.332 2.333 0.001 12 0 no 0.040 0 0
1 107 GLU QG 75 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.158 0 0
1 108 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 108 LEU QD 73 no 100.0 0.0 0.000 0.054 0.054 4 0 no 0.664 0 3
1 109 LEU QB 14 no 100.0 99.9 1.850 1.851 0.001 17 4 no 0.109 0 0
1 109 LEU QD 39 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.298 0 0
1 110 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 113 ILE QG 44 no 100.0 99.5 1.338 1.345 0.007 9 2 no 0.298 0 0
1 115 LYS QB 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 116 SER QB 53 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.113 0 0
1 117 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ASN QD 69 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.153 0 0
1 118 GLN QE 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.134 0 0
1 120 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 121 LYS QB 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0
1 121 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QG 25 no 100.0 99.7 1.001 1.003 0.003 12 0 no 0.137 0 0
1 122 GLU QB 92 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.257 0 0
1 124 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ARG QD 67 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.130 0 0
1 125 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 127 LEU QD 5 no 15.0 0.0 0.000 1.427 1.427 22 4 yes 1.138 6 40
1 128 LEU QB 66 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.096 0 0
1 128 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ILE QG 62 no 85.0 100.0 0.153 0.153 0.000 5 0 no 0.018 0 0
1 133 ARG QG 54 no 95.0 97.9 0.566 0.578 0.012 7 0 no 0.419 0 0
1 136 LEU QD 37 no 100.0 0.0 0.000 0.024 0.024 10 2 no 0.371 0 0
1 141 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 ILE QG 36 no 100.0 99.8 2.060 2.064 0.004 10 2 no 0.147 0 0
1 148 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 152 MET QB 61 no 100.0 98.6 2.555 2.592 0.037 5 0 no 0.316 0 0
1 152 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 GLU QG 55 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.304 0 0
stop_
save_
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