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 |
|
|
655453 |
7k6b   |
30798 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7k6b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 0.484
_Stereo_assign_list.Total_e_high_states 42.097
_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 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.025 0 0
1 7 GLY QA 3 no 100.0 99.7 2.150 2.157 0.007 19 4 no 0.116 0 0
1 8 MET QB 68 no 100.0 100.0 1.953 1.953 0.000 4 0 no 0.021 0 0
1 8 MET QG 7 no 100.0 99.7 4.433 4.445 0.013 16 2 no 0.236 0 0
1 9 LEU QB 17 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.056 0 0
1 9 LEU QD 5 no 10.0 0.0 0.000 0.027 0.027 18 4 no 0.202 0 0
1 10 ARG QB 14 no 100.0 99.9 1.528 1.530 0.001 12 0 no 0.066 0 0
1 10 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.083 0 0
1 11 VAL QG 26 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.133 0 0
1 12 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 ASP QB 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 26 ILE QG 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 38 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 42 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.294 0 0
1 40 LYS QB 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.124 0 0
1 40 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.038 0 0
1 40 LYS QG 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 41 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.079 0 0
1 41 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 43 LYS QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.127 0 0
1 43 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 46 LYS QG 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.148 0 0
1 50 ASN QB 92 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.147 0 0
1 50 ASN QD 91 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.173 0 0
1 52 VAL QG 21 no 100.0 0.0 0.000 0.028 0.028 10 0 no 0.381 0 0
1 54 ASN QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 55 GLU QG 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 56 GLY QA 34 no 100.0 99.4 2.338 2.352 0.014 7 0 no 0.180 0 0
1 57 PHE QB 24 no 100.0 100.0 2.154 2.154 0.000 10 2 no 0.059 0 0
1 58 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 LEU QD 1 no 95.0 0.0 0.000 0.016 0.016 24 10 no 0.161 0 0
1 62 LYS QB 63 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.288 0 0
1 62 LYS QG 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
1 63 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 65 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 66 LEU QD 4 no 100.0 0.0 0.000 0.007 0.007 18 4 no 0.156 0 0
1 67 ASP QB 33 no 100.0 89.0 0.418 0.470 0.052 7 0 no 0.311 0 0
1 68 GLN QB 23 no 100.0 99.9 0.742 0.743 0.001 10 2 no 0.087 0 0
1 68 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 71 GLU QB 18 no 100.0 99.9 2.355 2.358 0.004 11 2 no 0.105 0 0
1 72 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.098 0 0
1 72 LEU QD 10 no 20.0 0.0 0.000 0.018 0.018 14 4 no 0.237 0 0
1 73 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 HIS QB 60 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.128 0 0
1 82 MET QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 82 MET QG 84 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.166 0 0
1 92 LYS QB 99 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.105 0 0
1 92 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 92 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 VAL QG 2 no 100.0 0.0 0.000 0.002 0.002 22 12 no 0.133 0 0
1 94 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 95 LEU QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.135 0 0
1 95 LEU QD 13 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.207 0 0
1 97 GLU QG 20 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.216 0 0
1 98 VAL QG 19 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.117 0 0
1 99 LEU QB 27 no 100.0 100.0 1.218 1.218 0.000 9 0 no 0.000 0 0
1 99 LEU QD 38 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.172 0 0
1 102 PRO QB 74 no 100.0 99.9 1.330 1.331 0.001 3 0 no 0.068 0 0
1 103 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 104 LEU QD 15 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.094 0 0
1 105 SER QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 107 SER QB 57 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.184 0 0
1 108 PHE QB 16 no 100.0 0.0 0.000 0.019 0.019 12 8 no 0.250 0 0
1 109 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.082 0 0
1 111 PRO QD 45 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.198 0 0
1 112 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QB 35 no 60.0 99.8 1.094 1.097 0.003 7 4 no 0.231 0 0
1 113 LEU QD 11 no 100.0 0.0 0.000 0.015 0.015 14 6 no 0.339 0 0
1 114 ASP QB 79 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.427 0 0
1 116 LYS QB 78 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
1 117 LYS QB 56 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.117 0 0
1 117 LYS QG 55 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.287 0 0
1 118 GLN QE 54 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.273 0 0
1 118 GLN QG 53 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.317 0 0
1 119 PRO QG 28 no 95.0 99.4 3.641 3.662 0.021 8 4 no 0.339 0 0
1 124 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LEU QD 9 no 90.0 0.0 0.000 0.018 0.018 14 0 no 0.273 0 0
1 125 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.082 0 0
1 126 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 126 LEU QD 8 no 0.0 0.0 0.000 0.004 0.004 16 4 no 0.114 0 0
1 127 GLN QB 52 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.173 0 0
1 127 GLN QG 36 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.119 0 0
1 132 PRO QB 32 no 100.0 99.1 0.680 0.686 0.006 7 0 no 0.144 0 0
1 132 PRO QD 12 no 100.0 98.4 0.481 0.489 0.008 12 0 no 0.122 0 0
1 132 PRO QG 22 no 100.0 100.0 1.769 1.770 0.000 10 2 no 0.035 0 0
1 133 LEU QB 6 no 100.0 99.9 8.849 8.860 0.011 17 7 no 0.121 0 0
1 133 LEU QD 76 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.146 0 0
1 134 PRO QB 75 no 100.0 99.5 1.723 1.731 0.008 3 1 no 0.141 0 0
1 134 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 134 PRO QG 44 no 100.0 99.7 2.758 2.766 0.008 6 2 no 0.129 0 0
stop_
save_
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