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 |
|
|
655715 |
7knv   |
30812 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7knv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.494
_Stereo_assign_list.Total_e_high_states 43.628
_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 1 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 TYR QB 15 no 100.0 99.5 1.499 1.507 0.008 14 0 no 0.181 0 0
1 6 LYS QB 33 no 90.0 13.5 0.000 0.001 0.001 10 0 no 0.081 0 0
1 11 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 15 ILE QG 50 no 85.0 99.9 0.371 0.372 0.000 5 0 no 0.078 0 0
1 16 LEU QB 29 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.057 0 0
1 17 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QB 20 no 100.0 100.0 2.482 2.483 0.000 13 0 no 0.062 0 0
1 21 GLY QA 9 no 100.0 100.0 0.009 0.009 0.000 17 1 no 0.167 0 0
1 23 VAL QG 28 no 15.0 95.3 0.119 0.125 0.006 11 0 no 0.185 0 0
1 30 GLY QA 25 no 30.0 100.0 0.007 0.007 0.000 13 3 no 0.000 0 0
1 32 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 34 HIS QB 30 no 85.0 100.0 0.240 0.240 0.000 11 2 no 0.006 0 0
1 35 LYS QB 21 no 100.0 93.9 0.209 0.223 0.014 13 1 no 0.269 0 0
1 38 VAL QG 44 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.182 0 0
1 44 LEU QB 37 no 95.0 45.3 0.010 0.023 0.013 9 0 no 0.386 0 0
1 46 PRO QB 36 no 85.0 100.0 0.479 0.479 0.000 9 0 no 0.000 0 0
1 47 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 50 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 PRO QB 24 no 100.0 98.5 1.890 1.919 0.028 13 2 no 0.263 0 0
1 54 ILE QG 57 no 100.0 99.6 0.728 0.731 0.003 3 0 no 0.127 0 0
1 55 VAL QG 5 no 100.0 100.0 3.456 3.456 0.000 20 3 no 0.021 0 0
1 56 ASN QB 11 no 100.0 99.4 0.585 0.589 0.003 16 3 no 0.172 0 0
1 58 ASN QB 27 no 100.0 99.9 1.906 1.907 0.001 12 1 no 0.104 0 0
1 59 PRO QB 52 no 75.0 99.9 0.025 0.025 0.000 4 0 no 0.015 0 0
1 62 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 62 GLU QG 42 no 100.0 0.0 0.000 0.002 0.002 7 2 no 0.207 0 0
1 64 PHE QB 31 no 65.0 97.4 0.196 0.201 0.005 11 3 no 0.267 0 0
1 65 ARG QB 19 no 100.0 98.0 1.251 1.277 0.026 14 5 no 0.264 0 0
1 65 ARG QG 41 no 40.0 76.7 0.070 0.091 0.021 8 2 no 0.506 0 1
1 67 ASN QB 13 no 20.0 99.7 0.581 0.582 0.002 16 4 no 0.104 0 0
1 74 PHE QB 35 no 95.0 98.5 1.032 1.049 0.016 9 0 no 0.274 0 0
1 75 GLU QB 6 no 100.0 99.3 1.554 1.564 0.011 19 3 no 0.168 0 0
1 76 VAL QG 1 no 100.0 100.0 2.124 2.124 0.000 34 5 no 0.000 0 0
1 77 VAL QG 2 no 100.0 100.0 6.411 6.411 0.000 30 12 no 0.000 0 0
1 80 GLY QA 45 no 45.0 93.3 0.220 0.236 0.016 6 1 no 0.246 0 0
1 81 MET QG 49 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 83 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLY QA 56 no 70.0 54.8 0.007 0.014 0.006 3 0 no 0.226 0 0
1 93 PHE QB 7 no 95.0 94.0 2.870 3.053 0.183 18 1 yes 1.100 1 1
1 94 ASP QB 23 no 100.0 99.9 2.482 2.486 0.004 13 2 no 0.127 0 0
1 96 GLN QB 3 no 100.0 99.6 0.773 0.776 0.003 23 8 no 0.086 0 0
1 99 VAL QG 18 no 100.0 99.9 1.243 1.244 0.001 14 5 no 0.138 0 0
1 100 LYS QB 22 no 85.0 98.8 0.277 0.281 0.003 13 2 no 0.106 0 0
1 100 LYS QG 12 no 100.0 99.8 1.718 1.722 0.004 16 4 no 0.102 0 0
1 101 ASP QB 17 no 70.0 99.4 0.301 0.302 0.002 14 4 no 0.141 0 0
1 102 GLU QB 40 no 15.0 87.0 0.028 0.033 0.004 8 0 no 0.178 0 0
1 102 GLU QG 48 no 30.0 99.3 0.205 0.206 0.001 5 0 no 0.125 0 0
1 103 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLY QA 34 no 100.0 99.6 2.621 2.632 0.011 10 2 no 0.115 0 0
1 105 VAL QG 8 no 95.0 99.9 1.297 1.298 0.001 18 4 no 0.141 0 0
1 107 ASP QB 10 no 95.0 86.3 0.317 0.367 0.050 17 2 no 0.269 0 0
1 108 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 110 VAL QG 4 no 80.0 94.3 0.081 0.086 0.005 21 4 no 0.178 0 0
1 111 LEU QB 39 no 60.0 96.2 0.074 0.076 0.003 8 0 no 0.130 0 0
1 111 LEU QD 16 no 45.0 99.5 0.067 0.068 0.000 14 1 no 0.052 0 0
1 114 GLN QG 14 no 100.0 97.6 1.319 1.351 0.032 15 0 no 0.201 0 0
1 115 VAL QG 38 no 5.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 118 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 126 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 126 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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