NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655247 |
6m6f   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6m6f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_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 10
_Stereo_assign_list.Total_e_low_states 0.476
_Stereo_assign_list.Total_e_high_states 220.830
_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 VAL QG 12 no 100.0 99.9 15.881 15.893 0.012 21 0 no 0.210 0 0
1 7 TYR QB 35 no 100.0 100.0 0.313 0.313 0.000 4 0 no 0.000 0 0
1 8 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QD 4 no 100.0 99.9 19.404 19.415 0.012 28 3 no 0.171 0 0
1 9 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 16 LEU QD 25 no 90.0 98.7 1.231 1.247 0.016 7 0 no 0.223 0 0
1 17 SER QB 52 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.156 0 0
1 21 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QD 14 no 100.0 99.8 11.658 11.685 0.027 20 2 no 0.232 0 0
1 26 ASP QB 51 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.085 0 0
1 27 GLY QA 27 no 100.0 99.3 0.001 0.001 0.000 6 0 no 0.008 0 0
1 29 VAL QG 7 no 100.0 100.0 13.988 13.994 0.006 25 0 no 0.134 0 0
1 30 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 SER QB 50 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.113 0 0
1 40 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 2 no 100.0 99.6 10.130 10.171 0.040 30 1 no 0.244 0 0
1 41 LEU QD 8 no 100.0 100.0 27.801 27.808 0.007 24 4 no 0.123 0 0
1 46 LEU QD 6 no 100.0 99.9 16.043 16.052 0.009 27 0 no 0.100 0 0
1 47 LYS QB 48 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.123 0 0
1 49 GLY QA 47 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 50 VAL QG 3 no 100.0 99.8 14.645 14.672 0.026 30 2 no 0.159 0 0
1 54 LEU QD 1 no 100.0 99.9 9.577 9.583 0.007 33 0 no 0.151 0 0
1 55 GLY QA 24 no 100.0 96.5 0.013 0.014 0.000 8 2 no 0.269 0 0
1 56 VAL QG 9 no 100.0 99.9 14.543 14.565 0.022 23 2 no 0.121 0 0
1 60 ARG QB 46 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.169 0 0
1 61 PHE QB 32 no 100.0 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
1 62 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QD 10 no 100.0 99.7 6.434 6.453 0.019 22 1 no 0.180 0 0
1 63 CYS QB 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.038 0 0
1 64 GLN QG 43 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.075 0 0
1 67 ASP QB 42 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.090 0 0
1 68 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QD 5 no 100.0 99.8 11.556 11.583 0.027 28 5 no 0.174 0 0
1 72 GLY QA 26 no 100.0 86.0 0.002 0.003 0.000 6 0 no 0.101 0 0
1 73 SER QB 23 no 30.0 40.1 0.006 0.015 0.009 9 0 no 0.144 0 0
1 74 LEU QD 18 no 100.0 99.8 5.069 5.080 0.011 17 0 no 0.180 0 0
1 77 ASP QB 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 82 SER QB 36 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.051 0 0
1 83 PHE QB 30 no 100.0 93.5 0.113 0.121 0.008 4 0 no 0.120 0 0
1 86 LEU QD 21 no 100.0 99.4 2.478 2.494 0.015 13 0 no 0.173 0 0
1 87 LEU QD 17 no 100.0 99.8 12.105 12.128 0.024 17 0 no 0.240 0 0
1 88 LEU QD 22 no 70.0 96.2 0.655 0.680 0.026 10 0 no 0.279 0 0
1 90 ASP QB 40 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.083 0 0
1 91 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 VAL QG 16 no 100.0 99.9 7.703 7.710 0.007 17 0 no 0.159 0 0
1 98 GLU QB 39 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.111 0 0
1 100 HIS QB 38 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.192 0 0
1 101 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 102 LEU QD 20 no 100.0 99.2 1.278 1.289 0.010 13 0 no 0.141 0 0
1 104 LEU QD 13 no 100.0 99.9 8.958 8.962 0.005 21 4 no 0.134 0 0
1 106 LEU QD 11 no 100.0 96.2 0.675 0.702 0.027 21 0 no 0.230 0 0
1 121 PRO QB 37 no 50.0 96.1 0.037 0.039 0.002 2 0 no 0.097 0 0
1 125 LEU QD 19 no 100.0 99.9 4.900 4.904 0.004 16 0 no 0.122 0 0
1 127 LEU QD 15 no 100.0 98.1 3.108 3.167 0.059 18 0 no 0.290 0 0
stop_
save_
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