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 |
|
|
418077 |
2dvh   |
4208 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dvh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 15.5
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 19.7
_Stereo_assign_list.Model_count 39
_Stereo_assign_list.Total_e_low_states 11.888
_Stereo_assign_list.Total_e_high_states 37.021
_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 GLY QA 18 no 100.0 100.0 0.882 0.882 0.000 8 2 no 0.098 0 0
1 6 LEU QB 31 yes 100.0 99.9 0.241 0.241 0.000 6 3 no 0.079 0 0
1 6 LEU QD 6 no 43.6 9.9 0.015 0.155 0.140 15 5 no 0.854 0 9
1 7 TYR QB 17 yes 100.0 98.7 0.695 0.704 0.009 8 1 no 0.000 0 0
1 8 LYS QB 51 no 71.8 55.7 0.098 0.177 0.078 3 0 no 0.553 0 10
1 8 LYS QG 50 no 61.5 44.7 0.082 0.183 0.101 3 0 no 0.886 0 5
1 10 CYS QB 22 no 76.9 82.1 0.857 1.044 0.187 7 0 yes 1.188 2 11
1 11 ILE QG 49 no 100.0 99.9 0.010 0.010 0.000 3 0 no 0.553 0 1
1 12 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 38 no 33.3 24.0 0.022 0.092 0.070 5 0 no 0.741 0 3
1 14 HIS QB 21 no 100.0 99.9 0.212 0.212 0.000 7 0 no 0.076 0 0
1 15 GLY QA 63 no 97.4 99.9 1.152 1.152 0.001 2 0 no 0.064 0 0
1 17 ASP QB 71 no 79.5 71.9 0.022 0.031 0.009 1 0 no 0.375 0 0
1 19 SER QB 62 no 48.7 51.5 0.030 0.057 0.028 2 0 no 0.469 0 0
1 20 LYS QG 30 no 23.1 37.1 0.014 0.037 0.023 6 0 no 0.480 0 0
1 23 MET QG 61 no 59.0 55.3 0.109 0.198 0.089 2 0 yes 1.433 1 11
1 24 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 SER QB 69 no 35.9 4.6 0.000 0.010 0.010 1 0 no 0.316 0 0
1 27 LYS QB 53 no 48.7 59.0 0.828 1.404 0.575 3 2 yes 0.715 0 24
1 27 LYS QG 52 no 46.2 21.1 0.015 0.069 0.055 3 1 no 0.657 0 3
1 28 PRO QB 41 no 59.0 92.8 0.422 0.454 0.033 4 0 no 0.517 0 1
1 29 VAL QG 7 no 5.1 100.0 0.001 0.001 0.000 11 4 no 0.000 0 0
1 30 LYS QB 29 no 84.6 47.8 0.135 0.283 0.148 6 0 yes 1.419 3 4
1 31 GLY QA 65 no 92.3 65.7 0.199 0.302 0.104 2 1 no 0.953 0 7
1 32 GLN QE 20 no 56.4 45.6 0.140 0.306 0.167 8 6 no 0.635 0 5
1 32 GLN QG 16 no 64.1 75.4 1.684 2.234 0.550 8 1 yes 1.196 4 32
1 33 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLU QB 48 no 33.3 38.7 0.073 0.188 0.116 3 0 no 0.934 0 8
1 36 GLU QB 37 yes 82.1 96.6 0.174 0.180 0.006 5 0 no 0.180 0 0
1 36 GLU QG 28 no 35.9 5.4 0.032 0.592 0.560 6 0 yes 1.458 10 13
1 37 LEU QB 13 yes 100.0 99.9 0.428 0.428 0.000 9 4 no 0.063 0 0
1 37 LEU QD 1 yes 100.0 100.0 0.117 0.117 0.000 26 10 no 0.000 0 0
1 38 TYR QB 27 no 100.0 100.0 0.398 0.398 0.000 6 0 no 0.007 0 0
1 39 LYS QB 36 no 64.1 98.4 0.631 0.641 0.010 5 0 yes 1.022 1 45
1 40 LYS QB 15 no 48.7 43.5 0.050 0.114 0.065 8 0 no 0.788 0 7
1 41 MET QB 25 yes 92.3 98.1 0.745 0.760 0.015 7 3 no 0.318 0 0
1 41 MET QG 8 no 66.7 51.2 1.831 3.575 1.743 10 1 yes 1.616 31 39
1 42 LYS QB 35 no 17.9 45.1 0.104 0.230 0.126 5 0 yes 1.174 3 12
1 43 GLY QA 19 no 100.0 96.9 0.751 0.775 0.024 8 3 no 0.337 0 0
1 44 TYR QB 39 no 100.0 100.0 0.087 0.087 0.000 5 1 no 0.592 0 2
1 46 ASP QB 60 no 20.5 12.8 0.001 0.007 0.006 2 0 no 0.276 0 0
1 47 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 SER QB 47 no 64.1 32.9 0.022 0.068 0.046 3 0 no 0.578 0 2
1 49 TYR QB 11 no 51.3 64.6 0.158 0.245 0.087 9 3 no 0.770 0 15
1 50 GLY QA 34 no 17.9 90.0 0.042 0.047 0.005 5 0 no 0.283 0 0
1 51 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 66 no 89.7 64.1 0.021 0.033 0.012 1 0 no 0.528 0 1
1 54 LYS QG 26 no 56.4 19.0 0.036 0.191 0.155 6 0 no 0.638 0 12
1 56 MET QB 58 no 94.9 94.5 0.004 0.004 0.000 2 0 no 0.113 0 0
1 57 MET QB 33 no 76.9 69.1 0.106 0.154 0.048 5 0 no 0.806 0 2
1 59 ASN QD 57 yes 100.0 99.5 2.420 2.433 0.013 2 0 no 0.221 0 0
1 61 VAL QG 4 no 46.2 89.7 0.268 0.299 0.031 20 4 no 0.886 0 1
1 62 LYS QB 46 no 5.1 59.5 0.004 0.007 0.003 3 0 no 0.215 0 0
1 63 LYS QB 45 no 97.4 88.9 0.145 0.163 0.018 3 0 no 0.824 0 1
1 65 SER QB 32 no 59.0 7.4 0.023 0.316 0.292 5 0 yes 1.194 3 13
1 67 GLU QB 42 no 61.5 39.7 1.311 3.305 1.994 4 1 yes 1.526 13 16
1 67 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QB 14 no 51.3 77.5 0.747 0.963 0.216 8 0 no 0.652 0 3
1 68 GLU QG 9 no 69.2 47.2 2.448 5.182 2.734 10 3 yes 3.176 34 35
1 69 LEU QB 44 yes 100.0 100.0 0.213 0.213 0.000 3 0 no 0.000 0 0
1 69 LEU QD 3 yes 94.9 96.7 1.158 1.197 0.039 22 5 no 0.000 0 0
1 70 LYS QG 43 no 7.7 93.3 0.007 0.007 0.000 3 0 no 0.120 0 0
1 72 LEU QB 12 no 48.7 67.6 0.146 0.216 0.070 9 4 yes 1.241 1 16
1 72 LEU QD 5 no 59.0 30.8 0.347 1.125 0.778 19 7 yes 1.169 3 12
1 75 TYR QB 40 no 100.0 100.0 0.031 0.031 0.000 4 0 no 0.011 0 0
1 76 MET QB 24 yes 100.0 99.7 0.191 0.191 0.001 7 3 no 0.069 0 0
1 76 MET QG 23 yes 94.9 93.7 0.590 0.629 0.040 7 2 no 0.997 0 2
1 77 SER QB 55 no 23.1 57.2 0.021 0.037 0.016 2 0 no 0.385 0 0
1 78 LYS QB 54 no 61.5 95.7 0.478 0.499 0.022 2 0 no 0.396 0 0
1 79 LEU QB 10 no 71.8 80.1 0.856 1.069 0.213 10 5 no 0.953 0 16
1 79 LEU QD 2 no 89.7 83.3 0.054 0.065 0.011 25 5 no 0.654 0 3
stop_
save_
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