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 |
|
|
444165 |
2kgi   |
16210 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kgi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.3
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 11.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 374.921
_Stereo_assign_list.Total_e_high_states 482.200
_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 VAL QG 40 no 100.0 100.0 1.883 1.883 0.000 7 2 no 0.000 0 0
1 3 CYS QB 10 no 100.0 100.0 2.023 2.024 0.001 12 1 no 0.124 0 0
1 6 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 6 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 7 ASN QB 42 no 100.0 99.4 0.504 0.507 0.003 7 3 no 0.201 0 0
1 7 ASN QD 61 no 5.0 100.0 0.001 0.001 0.000 5 3 no 0.000 0 0
1 8 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 9 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 GLN QG 54 no 15.0 97.3 0.015 0.015 0.000 6 3 no 0.083 0 0
1 10 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 10 ARG QD 64 no 10.0 100.0 0.011 0.011 0.000 4 3 no 0.000 0 0
1 10 ARG QG 69 no 35.0 99.7 0.013 0.013 0.000 3 1 no 0.017 0 0
1 11 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 11 PRO QD 22 no 100.0 98.2 0.725 0.738 0.014 10 3 no 0.201 0 0
1 11 PRO QG 43 no 10.0 100.0 0.028 0.028 0.000 7 4 no 0.000 0 0
1 12 CYS QB 79 no 10.0 100.0 0.028 0.028 0.000 1 0 no 0.000 0 0
1 13 LYS QB 50 no 60.0 91.5 0.188 0.206 0.018 6 2 no 0.282 0 0
1 13 LYS QD 74 no 10.0 100.0 0.002 0.002 0.000 2 1 no 0.000 0 0
1 13 LYS QE 80 no 100.0 95.1 0.339 0.356 0.018 1 1 no 0.282 0 0
1 13 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 14 ASP QB 56 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.180 0 0
1 15 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 15 LYS QE 72 no 100.0 35.0 9.837 28.092 18.254 2 0 yes 5.733 20 20
1 15 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 16 VAL QG 5 no 100.0 93.5 10.618 11.352 0.735 16 2 yes 1.491 3 18
1 17 ASP QB 38 no 100.0 99.9 0.459 0.460 0.000 7 1 no 0.000 0 0
1 18 TRP QB 4 yes 100.0 41.2 2.760 6.702 3.943 17 1 yes 1.875 28 51
1 19 VAL QG 1 no 100.0 19.0 4.827 25.465 20.639 29 14 yes 3.824 59 69
1 20 GLN QB 8 no 100.0 40.0 0.000 0.001 0.001 13 3 no 0.072 0 0
1 20 GLN QE 25 no 100.0 94.5 0.180 0.191 0.011 10 5 no 0.145 0 0
1 20 GLN QG 11 no 35.0 92.5 0.071 0.077 0.006 12 6 no 0.171 0 0
1 21 CYS QB 6 no 100.0 66.4 0.816 1.228 0.412 15 3 no 0.187 0 0
1 22 ASP QB 18 no 35.0 100.0 0.017 0.017 0.000 10 2 no 0.000 0 0
1 23 GLY QA 17 no 100.0 99.8 2.414 2.418 0.004 10 2 no 0.215 0 0
1 24 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 25 CYS QB 37 no 100.0 99.8 0.340 0.341 0.001 7 1 no 0.113 0 0
1 26 ASP QB 59 no 10.0 98.3 0.102 0.104 0.002 5 2 no 0.118 0 0
1 27 GLU QB 14 no 100.0 100.0 0.009 0.009 0.000 11 3 no 0.162 0 0
1 27 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 28 TRP QB 13 no 100.0 92.4 4.230 4.580 0.350 11 2 no 0.054 0 0
1 29 PHE QB 24 no 25.0 100.0 0.002 0.002 0.000 10 5 no 0.000 0 0
1 29 PHE QE 52 yes 75.0 86.8 0.863 0.994 0.131 6 3 no 0.837 0 4
1 30 HIS QB 20 no 100.0 100.0 0.170 0.170 0.000 10 3 no 0.000 0 0
1 31 GLN QB 34 no 100.0 100.0 0.097 0.097 0.000 8 3 no 0.000 0 0
1 31 GLN QE 29 no 50.0 3.1 1.073 34.412 33.339 9 5 yes 5.367 24 40
1 31 GLN QG 15 no 100.0 99.7 0.286 0.287 0.001 11 7 no 0.113 0 0
1 32 VAL QG 32 no 100.0 100.0 0.331 0.331 0.000 8 2 no 0.000 0 0
1 33 CYS QB 16 no 100.0 93.4 0.566 0.606 0.040 10 1 no 0.329 0 0
1 34 VAL QG 3 no 100.0 100.0 6.232 6.234 0.003 19 7 no 0.000 0 0
1 35 GLY QA 62 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 36 VAL QG 2 no 100.0 99.8 1.159 1.162 0.002 23 8 no 0.000 0 0
1 37 SER QB 33 no 20.0 98.7 0.035 0.035 0.000 8 3 no 0.067 0 0
1 38 PRO QB 41 no 90.0 100.0 0.083 0.083 0.000 7 3 no 0.000 0 0
1 38 PRO QD 36 no 100.0 100.0 0.664 0.664 0.000 8 4 no 0.058 0 0
1 38 PRO QG 63 no 90.0 99.9 0.134 0.134 0.000 4 2 no 0.051 0 0
1 39 GLU QB 55 no 45.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 39 GLU QG 47 no 45.0 83.0 0.037 0.045 0.008 6 0 no 0.178 0 0
1 40 MET QB 28 no 100.0 99.5 1.493 1.500 0.007 9 4 no 0.313 0 0
1 40 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 42 GLU QB 57 yes 100.0 28.8 8.258 28.627 20.368 5 1 yes 4.463 40 40
1 42 GLU QG 70 no 100.0 0.7 0.312 46.736 46.424 3 2 yes 5.379 40 40
1 43 ASN QB 49 no 100.0 96.7 0.647 0.669 0.022 6 2 no 0.220 0 0
1 43 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 GLU QB 46 no 5.0 88.6 0.001 0.001 0.000 6 0 no 0.032 0 0
1 44 GLU QG 45 no 95.0 96.5 0.093 0.096 0.003 6 0 no 0.147 0 0
1 45 ASP QB 48 no 50.0 86.8 0.009 0.011 0.001 6 2 no 0.160 0 0
1 46 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 46 TYR QD 12 yes 100.0 92.5 10.768 11.635 0.867 12 7 no 0.269 0 0
1 46 TYR QE 44 yes 100.0 100.0 19.919 19.925 0.006 7 5 no 0.243 0 0
1 47 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 48 CYS QB 23 no 100.0 100.0 1.768 1.768 0.000 10 4 no 0.063 0 0
1 49 ILE QG 31 yes 100.0 99.7 0.120 0.120 0.000 8 0 no 0.048 0 0
1 50 ASN QB 27 no 100.0 100.0 0.003 0.003 0.000 9 4 no 0.082 0 0
1 50 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 51 CYS QB 7 no 100.0 98.4 1.194 1.213 0.019 13 2 no 0.273 0 0
2 2 ARG QG 9 no 60.0 4.1 7.199 174.432 167.233 13 6 yes 6.439 186 200
2 5 GLN QG 30 no 40.0 2.0 1.284 63.209 61.925 8 0 yes 6.381 87 94
2 8 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 ARG QD 77 no 45.0 24.7 0.036 0.148 0.111 1 0 no 0.873 0 4
2 8 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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