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 |
|
|
392032 |
1ppq   |
5900 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ppq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 17.2
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 13.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.716
_Stereo_assign_list.Total_e_high_states 24.742
_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 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 CYS QB 9 yes 95.0 82.8 0.636 0.768 0.132 10 0 yes 1.561 1 1
1 8 LYS QB 39 no 60.0 10.9 0.006 0.058 0.052 4 0 no 0.561 0 1
1 10 PRO QB 58 no 100.0 99.4 0.006 0.006 0.000 1 0 no 0.302 0 0
1 11 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 11 PRO QG 55 yes 90.0 87.7 0.171 0.195 0.024 2 1 no 0.522 0 1
1 12 ASP QB 41 no 70.0 0.9 0.002 0.275 0.273 4 1 yes 1.417 2 5
1 13 PRO QB 38 yes 100.0 100.0 1.241 1.241 0.000 4 0 no 0.026 0 0
1 13 PRO QD 46 no 100.0 100.0 0.022 0.022 0.000 3 1 no 0.346 0 0
1 14 VAL QG 4 no 95.0 89.8 0.957 1.065 0.108 13 4 yes 1.318 1 2
1 15 ASN QB 5 no 55.0 99.0 0.004 0.004 0.000 12 4 no 0.027 0 0
1 15 ASN QD 16 no 80.0 99.6 0.642 0.644 0.002 9 7 no 0.191 0 0
1 16 GLY QA 20 no 65.0 82.0 0.356 0.434 0.078 7 0 no 0.944 0 2
1 17 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 MET QG 53 no 20.0 39.3 0.147 0.374 0.227 2 0 yes 1.144 1 7
1 18 VAL QG 8 no 90.0 99.0 4.185 4.228 0.043 10 0 no 0.570 0 2
1 19 HIS QB 19 no 0.0 0.0 0.000 0.000 0.000 7 0 no 0.028 0 0
1 21 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 ASP QB 26 yes 90.0 77.8 0.141 0.181 0.040 6 0 no 0.887 0 1
1 24 ILE QG 30 no 55.0 58.5 0.129 0.220 0.091 5 0 no 0.970 0 6
1 25 GLN QB 37 no 65.0 16.8 0.020 0.121 0.101 4 0 no 0.649 0 2
1 25 GLN QE 57 no 85.0 99.3 1.229 1.238 0.009 1 0 no 0.348 0 0
1 25 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 26 VAL QG 7 no 50.0 2.6 0.021 0.805 0.784 10 0 yes 1.068 10 20
1 27 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ARG QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 29 ARG QG 15 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 30 ILE QG 3 no 95.0 76.4 0.026 0.033 0.008 13 0 no 0.771 0 1
1 32 TYR QB 6 yes 100.0 98.7 0.195 0.197 0.003 11 2 no 0.015 0 0
1 33 SER QB 34 no 65.0 17.8 0.042 0.238 0.196 4 0 no 0.908 0 6
1 34 CYS QB 18 yes 95.0 99.9 1.474 1.475 0.002 8 1 no 0.132 0 0
1 37 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 HIS QB 10 no 100.0 76.2 1.677 2.200 0.523 10 1 no 0.051 0 0
1 39 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 11 no 60.0 65.7 0.560 0.853 0.293 10 3 no 0.885 0 8
1 40 LEU QD 1 no 55.0 26.2 0.618 2.354 1.736 19 5 yes 2.296 16 28
1 41 ILE QG 51 no 50.0 18.3 0.099 0.540 0.441 2 0 yes 0.982 0 11
1 42 GLY QA 25 yes 100.0 99.5 1.668 1.675 0.008 6 0 no 0.222 0 0
1 43 HIS QB 24 yes 95.0 98.1 0.927 0.946 0.018 6 0 no 0.290 0 0
1 45 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 CYS QB 14 no 80.0 97.3 0.284 0.292 0.008 9 0 no 0.232 0 0
1 49 ILE QG 13 no 100.0 99.8 0.018 0.018 0.000 9 0 no 0.450 0 0
1 51 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 HIS QB 29 no 65.0 55.0 0.080 0.145 0.065 5 0 no 0.734 0 4
1 57 TRP QB 2 yes 100.0 100.0 0.111 0.111 0.000 13 0 no 0.000 0 0
1 58 SER QB 12 no 35.0 8.8 0.003 0.033 0.030 9 0 no 0.319 0 0
1 61 PRO QD 28 no 15.0 100.0 0.008 0.008 0.000 6 4 no 0.000 0 0
1 61 PRO QG 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 PRO QB 48 no 70.0 86.7 0.106 0.122 0.016 2 0 no 0.603 0 4
1 63 ILE QG 22 no 70.0 61.6 0.319 0.517 0.199 6 0 yes 1.178 5 11
1 64 CYS QB 27 no 80.0 79.4 0.577 0.727 0.150 6 1 no 0.650 0 2
1 65 GLN QB 43 yes 100.0 100.0 0.117 0.117 0.000 3 0 no 0.031 0 0
1 65 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 ARG QG 31 no 95.0 82.8 0.036 0.043 0.007 4 0 no 0.745 0 2
1 67 ILE QG 21 no 40.0 77.7 0.165 0.213 0.048 6 0 no 0.528 0 1
stop_
save_
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