NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
454898 |
3nla   |
4199 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_3nla
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.3
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 22.9
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 19.504
_Stereo_assign_list.Total_e_high_states 52.602
_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 2 ASN QB 20 no 62.5 27.9 0.213 0.764 0.550 8 4 yes 1.185 7 24
1 2 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 LYS QG 56 no 62.5 49.0 0.263 0.537 0.274 3 0 no 0.984 0 14
1 6 VAL QG 30 no 100.0 100.0 1.210 1.210 0.000 6 0 no 0.000 0 0
1 7 VAL QG 2 no 100.0 100.0 1.282 1.282 0.000 14 1 no 0.000 0 0
1 9 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QB 37 no 42.5 1.1 0.022 1.944 1.922 5 0 yes 1.884 36 36
1 10 GLN QG 52 no 77.5 83.2 0.807 0.970 0.162 4 1 yes 1.566 3 5
1 11 LEU QD 42 no 77.5 88.8 0.624 0.703 0.079 5 1 no 0.582 0 5
1 13 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 ASN QB 12 no 87.5 85.7 0.002 0.002 0.000 9 4 no 0.120 0 0
1 15 ASN QD 31 no 97.5 98.9 0.200 0.202 0.002 6 4 no 0.120 0 0
1 18 LEU QD 15 no 77.5 86.5 0.329 0.380 0.051 8 0 no 0.509 0 1
1 20 LEU QB 10 no 50.0 61.2 0.172 0.281 0.109 10 4 no 0.531 0 9
1 20 LEU QD 25 no 25.0 18.9 0.002 0.008 0.007 7 4 no 0.231 0 0
1 21 ILE QG 64 no 52.5 53.0 0.309 0.583 0.274 2 0 yes 1.847 3 6
1 22 MET QB 14 no 30.0 100.0 0.002 0.002 0.000 8 0 no 0.002 0 0
1 23 MET QB 63 no 80.0 43.0 0.005 0.012 0.007 2 0 no 0.248 0 0
1 24 LYS QG 29 no 82.5 92.8 0.489 0.527 0.038 6 0 no 0.510 0 1
1 26 GLU QB 28 no 97.5 91.1 0.773 0.849 0.076 6 0 no 0.674 0 5
1 26 GLU QG 62 no 62.5 35.5 0.708 1.994 1.286 2 0 yes 2.223 19 30
1 27 VAL QG 4 no 100.0 99.9 0.268 0.268 0.000 11 0 no 0.074 0 0
1 28 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 30 PRO QB 44 no 100.0 99.9 0.052 0.052 0.000 5 2 no 0.563 0 4
1 30 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 30 PRO QG 46 no 67.5 100.0 0.099 0.099 0.000 5 4 no 0.004 0 0
1 31 MET QB 27 no 60.0 97.6 0.053 0.054 0.001 6 0 no 0.139 0 0
1 32 GLY QA 41 no 10.0 88.5 0.002 0.002 0.000 5 1 no 0.078 0 0
1 33 ILE QG 18 no 100.0 100.0 1.109 1.109 0.000 8 2 no 0.000 0 0
1 34 PRO QB 26 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 36 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 GLU QG 61 no 100.0 0.0 0.000 0.048 0.048 2 0 no 0.631 0 2
1 39 PRO QB 11 no 100.0 100.0 0.212 0.212 0.000 9 4 no 0.000 0 0
1 39 PRO QD 5 no 100.0 100.0 0.845 0.845 0.000 11 4 no 0.016 0 0
1 40 ASN QD 60 no 100.0 100.0 0.030 0.030 0.000 2 0 no 0.000 0 0
1 41 LEU QD 7 no 92.5 100.0 1.375 1.375 0.000 10 1 no 0.000 0 0
1 42 VAL QG 6 yes 95.0 90.2 0.135 0.149 0.015 10 0 no 0.358 0 0
1 43 GLY QA 54 no 100.0 100.0 0.082 0.082 0.000 3 0 no 0.000 0 0
1 44 MET QG 50 no 60.0 21.9 0.162 0.740 0.578 4 0 yes 1.088 5 29
1 45 GLN QG 22 no 72.5 54.8 0.166 0.303 0.137 7 0 yes 1.199 3 16
1 46 VAL QG 3 no 95.0 92.4 1.619 1.753 0.134 12 0 yes 1.283 3 5
1 47 ASN QB 19 no 37.5 24.1 0.153 0.636 0.483 8 3 yes 1.116 1 31
1 47 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 ARG QB 49 yes 77.5 73.2 0.329 0.450 0.121 4 0 yes 1.028 1 7
1 48 ARG QG 36 no 72.5 45.8 0.354 0.772 0.418 5 0 yes 1.214 3 25
1 50 VAL QG 13 no 95.0 99.4 1.804 1.814 0.010 8 0 no 0.505 0 1
1 52 LEU QD 48 no 92.5 99.2 0.086 0.087 0.001 4 0 no 0.170 0 0
1 53 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 56 LEU QB 16 no 5.0 100.0 0.002 0.002 0.000 8 1 no 0.000 0 0
1 56 LEU QD 17 no 70.0 99.9 0.870 0.871 0.001 8 2 no 0.118 0 0
1 57 MET QB 35 no 90.0 38.4 0.002 0.005 0.003 5 0 no 0.191 0 0
1 57 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 34 no 12.5 74.0 0.000 0.000 0.000 5 0 no 0.042 0 0
1 60 MET QB 24 no 97.5 96.2 2.234 2.323 0.089 7 1 yes 1.397 1 3
1 60 MET QG 33 no 90.0 72.3 1.561 2.159 0.598 5 0 yes 1.505 7 21
1 61 VAL QG 1 no 100.0 98.8 2.133 2.158 0.026 15 3 no 0.769 0 1
1 62 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 LYS QG 51 no 30.0 100.0 0.175 0.175 0.000 4 1 no 0.000 0 0
1 63 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 TYR QB 9 no 95.0 86.3 0.345 0.400 0.055 10 4 no 0.872 0 3
1 64 TYR QD 8 no 42.5 23.7 2.147 9.055 6.908 10 4 yes 2.715 51 69
1 64 TYR QE 43 no 70.0 57.9 4.361 7.530 3.169 5 2 yes 2.739 38 44
1 65 GLU QB 21 no 67.5 53.8 0.268 0.498 0.231 7 0 no 0.906 0 13
1 65 GLU QG 39 no 75.0 22.0 0.017 0.078 0.061 5 1 no 0.747 0 6
1 70 SER QB 66 no 37.5 89.9 0.040 0.044 0.004 2 1 no 0.198 0 0
1 71 PRO QB 45 yes 100.0 67.4 2.302 3.417 1.115 5 3 no 0.010 0 0
1 71 PRO QD 57 no 7.5 93.6 0.025 0.027 0.002 3 3 no 0.198 0 0
1 72 GLY QA 38 no 47.5 40.4 0.264 0.653 0.389 5 1 yes 0.889 0 24
1 73 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QD 58 no 37.5 6.3 0.005 0.075 0.070 2 0 no 0.872 0 4
stop_
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