NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
370992 |
1c7v   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1c7v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.850
_Stereo_assign_list.Total_e_high_states 21.559
_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 GLU QG 57 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 9 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 ILE QG 9 no 80.0 27.3 0.060 0.221 0.161 11 2 no 0.815 0 8
1 11 LEU QB 48 no 100.0 0.0 0.000 0.011 0.011 3 0 no 0.458 0 0
1 11 LEU QD 63 yes 80.0 45.0 0.161 0.357 0.196 1 0 yes 1.092 1 4
1 14 PHE QB 7 no 100.0 0.0 0.000 0.444 0.444 11 0 no 0.907 0 15
1 15 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 VAL QG 12 no 95.0 23.7 0.344 1.447 1.104 10 0 yes 1.188 7 30
1 17 PHE QB 19 no 100.0 0.0 0.000 0.438 0.438 8 0 yes 0.870 0 16
1 18 ASP QB 2 no 100.0 93.6 0.509 0.544 0.035 17 2 no 0.389 0 0
1 20 ASN QB 15 no 5.0 0.0 0.000 0.056 0.056 10 4 no 0.219 0 0
1 20 ASN QD 41 no 100.0 95.6 0.521 0.545 0.024 5 4 no 0.203 0 0
1 21 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 22 ASP QB 45 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.115 0 0
1 23 GLY QA 5 no 90.0 64.3 0.317 0.493 0.176 14 0 no 0.831 0 5
1 24 VAL QG 14 no 70.0 36.5 1.027 2.811 1.784 10 4 yes 1.663 21 39
1 25 ILE QG 8 no 5.0 100.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 26 ASP QB 18 no 75.0 33.9 0.035 0.102 0.068 9 2 yes 1.047 1 11
1 27 PHE QB 33 no 100.0 0.0 0.000 0.350 0.350 6 0 yes 1.077 2 7
1 28 ASP QB 40 no 100.0 0.0 0.000 0.030 0.030 5 0 no 0.196 0 0
1 29 GLU QG 23 no 0.0 0.0 0.000 0.013 0.013 7 0 no 0.204 0 0
1 30 PHE QB 11 no 100.0 0.0 0.000 0.108 0.108 10 0 no 0.873 0 4
1 32 PHE QB 56 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.407 0 0
1 33 ILE QG 44 no 75.0 15.5 0.002 0.014 0.012 4 0 no 0.194 0 0
1 34 MET QB 39 no 100.0 0.0 0.000 0.031 0.031 5 0 no 0.418 0 0
1 34 MET QG 47 no 55.0 11.4 0.031 0.275 0.244 3 0 yes 1.361 2 5
1 35 GLN QE 35 no 90.0 42.5 0.321 0.756 0.435 6 2 yes 1.333 2 21
1 36 LYS QB 55 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 43 no 90.0 28.0 0.002 0.008 0.006 4 0 no 0.318 0 0
1 39 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLU QG 54 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.142 0 0
1 40 GLU QB 53 no 100.0 0.0 0.000 0.128 0.128 2 0 no 0.793 0 4
1 42 LEU QD 52 no 75.0 22.4 0.032 0.144 0.111 2 0 no 0.947 0 4
1 44 ASP QB 42 no 0.0 0.0 0.000 0.017 0.017 4 0 no 0.235 0 0
1 46 GLU QG 32 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.259 0 0
1 47 VAL QG 3 no 80.0 23.1 1.081 4.674 3.593 15 2 yes 2.002 25 50
1 49 GLU QG 59 no 50.0 67.2 0.016 0.024 0.008 1 0 no 0.235 0 0
1 51 MET QB 22 yes 100.0 100.0 0.235 0.235 0.000 7 0 no 0.000 0 0
1 51 MET QG 46 no 20.0 18.5 0.003 0.018 0.014 3 0 no 0.505 0 1
1 53 GLU QB 38 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.069 0 0
1 53 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 ASP QB 17 no 100.0 0.0 0.000 0.140 0.140 9 0 no 0.800 0 5
1 56 GLU QG 31 no 85.0 0.0 0.000 0.019 0.019 6 0 no 0.238 0 0
1 57 ASP QB 30 no 100.0 0.0 0.000 0.049 0.049 6 0 no 0.335 0 0
1 58 GLY QA 29 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.158 0 0
1 59 ASN QB 21 no 90.0 0.0 0.000 0.113 0.113 8 4 no 0.216 0 0
1 59 ASN QD 25 yes 95.0 84.8 0.603 0.711 0.108 7 7 yes 1.131 1 19
1 60 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 61 VAL QG 1 no 30.0 1.7 0.063 3.798 3.735 18 7 yes 1.658 18 62
1 62 ILE QG 37 no 5.0 0.0 0.000 0.014 0.014 5 0 no 0.187 0 0
1 63 ASP QB 4 no 0.0 0.0 0.000 0.101 0.101 15 7 no 0.235 0 0
1 64 ILE QG 28 no 5.0 13.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 65 PRO QB 51 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 65 PRO QD 13 no 100.0 0.0 0.000 0.017 0.017 10 4 no 0.143 0 0
1 66 GLU QB 36 no 0.0 0.0 0.000 0.003 0.003 5 0 no 0.129 0 0
1 66 GLU QG 10 no 100.0 0.0 0.000 0.022 0.022 10 0 no 0.319 0 0
1 67 PHE QB 6 no 100.0 0.0 0.000 0.170 0.170 12 0 no 0.658 0 3
1 68 MET QB 16 no 50.0 39.6 0.258 0.652 0.394 9 0 no 0.818 0 14
1 68 MET QG 20 no 95.0 0.0 0.000 0.477 0.477 8 1 no 0.997 0 16
1 69 ASP QB 27 no 5.0 0.0 0.000 0.035 0.035 6 0 no 0.333 0 0
1 70 LEU QD 26 no 95.0 9.6 0.084 0.882 0.797 6 0 yes 1.030 4 31
1 71 ILE QG 49 no 100.0 2.8 0.000 0.004 0.004 3 1 no 0.235 0 0
1 73 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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