NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375651 |
1f5y   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f5y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.601
_Stereo_assign_list.Total_e_high_states 8.750
_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 ASP QB 43 no 0.0 0.0 0.000 0.040 0.040 6 0 no 0.263 0 0
1 7 ARG QB 42 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.238 0 0
1 8 CYS QB 12 no 100.0 100.0 1.037 1.037 0.000 12 4 no 0.048 0 0
1 9 GLU QB 64 no 100.0 100.0 0.205 0.205 0.000 4 0 no 0.000 0 0
1 9 GLU QG 41 no 100.0 0.0 0.000 0.034 0.034 6 0 no 0.157 0 0
1 10 ARG QB 40 no 100.0 0.0 0.000 0.062 0.062 6 0 no 0.269 0 0
1 10 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 ASN QB 63 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.149 0 0
1 12 GLU QB 22 no 100.0 0.0 0.000 0.025 0.025 8 0 no 0.173 0 0
1 12 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 13 PHE QB 8 no 100.0 0.0 0.000 0.058 0.058 14 4 no 0.246 0 0
1 14 GLN QB 38 no 100.0 0.0 0.000 0.057 0.057 6 0 no 0.248 0 0
1 14 GLN QG 21 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.128 0 0
1 15 CYS QB 3 no 100.0 0.0 0.000 0.069 0.069 16 4 no 0.226 0 0
1 16 GLN QB 37 no 100.0 0.0 0.000 0.086 0.086 6 0 no 0.274 0 0
1 17 ASP QB 24 no 100.0 0.0 0.000 0.062 0.062 8 4 no 0.254 0 0
1 19 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.030 0 0
1 19 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 CYS QB 11 no 100.0 100.0 0.098 0.098 0.000 12 4 no 0.000 0 0
1 22 SER QB 76 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.129 0 0
1 23 TYR QB 36 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.129 0 0
1 24 LYS QB 20 no 0.0 0.0 0.000 0.056 0.056 8 0 no 0.257 0 0
1 24 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TRP QB 7 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.117 0 0
1 26 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 32 8 no 0.000 0 0
1 27 CYS QB 74 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.244 0 0
1 28 ASP QB 19 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.152 0 0
1 29 GLY QA 60 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.233 0 0
1 30 SER QB 59 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.207 0 0
1 32 GLU QB 6 no 100.0 8.8 0.005 0.061 0.056 14 4 no 0.238 0 0
1 33 CYS QB 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.090 0 0
1 35 ASP QB 18 no 100.0 0.0 0.000 0.080 0.080 8 0 no 0.315 0 0
1 36 GLY QA 58 no 100.0 0.0 0.000 0.053 0.053 4 0 no 0.233 0 0
1 37 SER QB 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 38 ASP QB 2 no 100.0 0.0 0.000 0.014 0.014 20 4 no 0.111 0 0
1 39 GLU QB 17 no 100.0 99.7 0.633 0.635 0.002 8 0 no 0.067 0 0
1 41 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 42 GLU QB 34 no 0.0 0.0 0.000 0.061 0.061 6 0 no 0.250 0 0
1 42 GLU QG 57 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.116 0 0
1 44 CYS QB 44 no 95.0 94.7 0.216 0.228 0.012 5 0 no 0.224 0 0
1 45 LEU QB 56 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.166 0 0
1 45 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 CYS QB 16 no 100.0 0.0 0.000 0.027 0.027 8 0 no 0.273 0 0
1 50 LYS QB 71 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.266 0 0
1 52 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 53 ASP QB 55 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.163 0 0
1 54 PHE QB 54 no 100.0 0.0 0.000 0.066 0.066 4 0 no 0.257 0 0
1 56 CYS QB 32 no 95.0 99.7 0.949 0.952 0.003 6 0 no 0.229 0 0
1 57 GLY QA 53 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.166 0 0
1 59 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ASN QB 52 no 80.0 98.8 0.113 0.114 0.001 4 0 no 0.104 0 0
1 62 ARG QG 13 no 100.0 0.0 0.000 0.015 0.015 10 0 no 0.211 0 0
1 63 CYS QB 51 no 100.0 99.2 0.470 0.474 0.004 4 0 no 0.077 0 0
1 64 ILE QG 30 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.097 0 0
1 65 PRO QB 69 no 65.0 99.5 0.368 0.370 0.002 2 0 no 0.093 0 0
1 65 PRO QG 25 no 65.0 99.9 0.531 0.532 0.001 7 0 no 0.070 0 0
1 66 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 67 PHE QB 15 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.116 0 0
1 68 TRP QB 29 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.149 0 0
1 69 ARG QD 68 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.273 0 0
1 69 ARG QG 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.107 0 0
1 70 CYS QB 49 no 100.0 0.0 0.000 0.061 0.061 4 0 no 0.247 0 0
1 71 ASP QB 27 no 35.0 77.4 0.306 0.396 0.089 6 0 no 0.268 0 0
1 72 GLY QA 67 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.183 0 0
1 73 GLN QB 66 no 100.0 98.4 1.132 1.150 0.018 2 0 no 0.149 0 0
1 73 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 VAL QG 5 no 100.0 100.0 1.078 1.078 0.000 14 4 no 0.000 0 0
1 75 ASP QB 4 no 100.0 0.0 0.000 0.029 0.029 14 0 no 0.211 0 0
1 76 CYS QB 10 no 100.0 0.0 0.000 0.026 0.026 12 0 no 0.203 0 0
1 77 ASP QB 26 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.101 0 0
1 78 ASN QB 48 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.260 0 0
1 81 ASP QB 9 no 100.0 0.0 0.000 0.046 0.046 12 0 no 0.278 0 0
1 83 GLN QB 47 no 100.0 65.5 0.008 0.012 0.004 4 0 no 0.123 0 0
1 83 GLN QG 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.053 0 0
1 84 GLY QA 46 no 100.0 0.0 0.000 0.063 0.063 4 0 no 0.313 0 0
1 85 CYS QB 45 no 100.0 0.0 0.000 0.057 0.057 4 0 no 0.244 0 0
stop_
save_
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