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 |
|
|
638961 |
6cgh   |
30410 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cgh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.179
_Stereo_assign_list.Total_e_high_states 34.210
_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 ILE QG 10 no 5.0 82.2 0.005 0.006 0.001 16 2 no 0.147 0 0
1 9 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 19 no 50.0 85.3 0.059 0.069 0.010 12 5 no 0.264 0 0
1 13 LEU QD 7 no 85.0 100.0 0.575 0.575 0.000 17 4 no 0.000 0 0
1 15 ASN QB 20 no 100.0 99.2 1.083 1.091 0.008 11 0 no 0.180 0 0
1 17 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 20 TRP QB 25 no 95.0 99.9 0.880 0.881 0.001 11 2 no 0.086 0 0
1 21 ASN QB 41 no 100.0 99.8 1.752 1.755 0.003 7 1 no 0.098 0 0
1 25 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 30 ARG QD 45 no 55.0 91.4 0.027 0.029 0.003 7 3 no 0.169 0 0
1 30 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 31 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 32 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 MET QB 17 no 100.0 99.4 0.985 0.991 0.006 13 1 no 0.112 0 0
1 33 MET QG 15 no 100.0 98.2 1.364 1.389 0.025 14 7 no 0.176 0 0
1 34 MET QG 51 no 95.0 100.0 0.257 0.257 0.000 4 0 no 0.011 0 0
1 35 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 36 GLU QB 24 no 100.0 100.0 0.002 0.002 0.000 11 2 no 0.109 0 0
1 36 GLU QG 42 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.033 0 0
1 37 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 39 LYS QB 36 no 100.0 99.7 2.222 2.229 0.007 8 0 no 0.170 0 0
1 39 LYS QE 60 no 10.0 54.4 0.016 0.029 0.013 2 0 no 0.380 0 0
1 40 LEU QB 3 no 65.0 99.2 0.292 0.294 0.002 17 2 no 0.127 0 0
1 40 LEU QD 14 no 35.0 89.2 0.077 0.086 0.009 14 3 no 0.304 0 0
1 41 CYS QB 26 no 100.0 99.6 1.908 1.915 0.007 10 1 no 0.178 0 0
1 42 ASP QB 22 no 100.0 99.6 0.008 0.008 0.000 11 1 no 0.178 0 0
1 43 ARG QB 46 no 95.0 99.9 2.520 2.522 0.003 6 1 no 0.132 0 0
1 43 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 LEU QB 11 no 95.0 99.6 0.144 0.145 0.001 16 3 no 0.074 0 0
1 44 LEU QD 37 no 5.0 100.0 0.013 0.013 0.000 8 1 no 0.000 0 0
1 45 GLU QB 12 no 100.0 100.0 0.738 0.738 0.000 15 0 no 0.031 0 0
1 46 LEU QB 5 no 100.0 99.9 1.236 1.237 0.001 17 3 no 0.065 0 0
1 46 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 48 SER QB 33 no 80.0 99.8 0.562 0.563 0.001 9 4 no 0.084 0 0
1 49 LEU QB 1 no 100.0 99.3 2.618 2.636 0.018 22 6 no 0.224 0 0
1 49 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 50 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 CYS QB 13 no 100.0 100.0 1.820 1.820 0.000 14 0 no 0.007 0 0
1 52 LEU QB 9 no 100.0 99.8 0.798 0.800 0.002 16 2 no 0.066 0 0
1 52 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 53 ASN QB 21 no 100.0 96.2 0.083 0.086 0.003 11 1 no 0.092 0 0
1 56 LEU QB 6 no 100.0 99.9 3.197 3.201 0.004 17 4 no 0.217 0 0
1 56 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 58 SER QB 35 no 100.0 100.0 1.375 1.375 0.000 8 0 no 0.000 0 0
1 61 LYS QB 29 no 15.0 88.5 0.023 0.026 0.003 9 1 no 0.148 0 0
1 62 GLU QB 30 no 60.0 100.0 0.632 0.632 0.000 9 2 no 0.000 0 0
1 62 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 65 LYS QB 18 no 100.0 100.0 0.762 0.762 0.000 13 2 no 0.083 0 0
1 65 LYS QG 43 no 95.0 99.7 1.434 1.438 0.005 7 3 no 0.277 0 0
1 68 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 69 GLU QB 2 no 100.0 98.8 0.387 0.392 0.005 18 1 no 0.190 0 0
1 69 GLU QG 34 no 100.0 93.7 0.205 0.218 0.014 9 5 no 0.129 0 0
1 71 GLN QB 4 no 95.0 39.6 0.000 0.000 0.000 17 3 no 0.053 0 0
1 73 GLU QG 53 no 30.0 98.1 0.789 0.804 0.015 4 2 no 0.165 0 0
1 74 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ILE QG 48 no 35.0 99.5 0.490 0.492 0.002 5 2 no 0.127 0 0
1 76 ASN QB 27 no 100.0 99.9 2.519 2.522 0.003 9 0 no 0.113 0 0
1 77 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QG 57 no 65.0 98.0 0.149 0.152 0.003 2 0 no 0.149 0 0
1 87 GLU QB 54 no 90.0 98.4 0.029 0.030 0.000 3 0 no 0.039 0 0
1 87 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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