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 |
|
|
383482 |
1k0t   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k0t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 30
_Stereo_assign_list.Total_e_low_states 0.661
_Stereo_assign_list.Total_e_high_states 39.605
_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 SER QB 15 no 90.0 94.5 0.127 0.134 0.007 16 4 no 0.213 0 0
1 4 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 5 LYS QB 9 no 76.7 96.5 0.382 0.396 0.014 20 6 no 0.360 0 0
1 5 LYS QE 29 no 96.7 99.6 0.118 0.118 0.001 14 6 no 0.082 0 0
1 5 LYS QG 5 no 96.7 99.5 0.664 0.667 0.003 23 8 no 0.196 0 0
1 6 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 TYR QB 24 no 96.7 99.6 0.479 0.481 0.002 14 0 no 0.133 0 0
1 8 ASP QB 37 no 100.0 97.0 0.214 0.221 0.007 12 0 no 0.094 0 0
1 10 CYS QB 7 no 100.0 99.3 1.385 1.395 0.010 20 0 no 0.161 0 0
1 11 ILE QG 65 no 76.7 33.4 0.000 0.000 0.000 1 0 no 0.031 0 0
1 12 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLN QE 33 no 100.0 99.7 1.459 1.463 0.004 13 4 no 0.114 0 0
1 16 CYS QB 14 no 100.0 99.2 4.545 4.583 0.038 17 7 no 0.661 0 1
1 17 VAL QG 64 no 96.7 99.4 3.647 3.668 0.021 2 1 no 0.661 0 1
1 18 ARG QB 47 no 100.0 98.9 0.505 0.511 0.005 11 4 no 0.199 0 0
1 18 ARG QD 27 no 100.0 98.0 0.258 0.263 0.005 14 4 no 0.199 0 0
1 20 CYS QB 54 no 80.0 99.8 0.215 0.216 0.000 6 0 no 0.067 0 0
1 25 LEU QB 61 no 90.0 99.6 0.058 0.058 0.000 5 0 no 0.070 0 0
1 25 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 GLU QB 30 no 100.0 97.6 0.071 0.073 0.002 13 0 no 0.116 0 0
1 27 MET QB 52 no 86.7 88.8 0.034 0.038 0.004 10 4 no 0.210 0 0
1 27 MET QG 34 no 13.3 87.0 0.010 0.012 0.002 13 6 no 0.169 0 0
1 28 VAL QG 1 no 100.0 100.0 0.460 0.460 0.000 37 15 no 0.000 0 0
1 29 PRO QB 36 no 100.0 34.2 0.093 0.271 0.178 13 9 no 0.339 0 0
1 29 PRO QD 10 no 100.0 39.2 0.115 0.294 0.178 19 12 no 0.339 0 0
1 29 PRO QG 17 no 100.0 99.4 0.172 0.173 0.001 16 10 no 0.048 0 0
1 30 TRP QB 2 no 100.0 98.9 0.593 0.600 0.007 32 2 no 0.091 0 0
1 31 ASP QB 26 no 100.0 94.6 0.776 0.820 0.044 14 2 no 0.252 0 0
1 32 GLY QA 31 no 100.0 100.0 0.013 0.013 0.000 13 2 no 0.179 0 0
1 33 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.037 0 0
1 34 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 36 GLY QA 38 no 100.0 93.2 0.288 0.308 0.021 12 1 no 0.182 0 0
1 37 GLN QB 11 no 100.0 99.7 2.391 2.399 0.008 18 4 no 0.137 0 0
1 37 GLN QE 41 no 100.0 99.6 1.143 1.147 0.004 12 7 no 0.087 0 0
1 37 GLN QG 48 no 100.0 97.9 0.184 0.188 0.004 11 6 no 0.087 0 0
1 38 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 SER QB 19 no 76.7 98.3 0.005 0.005 0.000 15 4 no 0.034 0 0
1 41 SER QB 23 no 43.3 92.6 0.010 0.011 0.001 14 0 no 0.093 0 0
1 42 PRO QB 12 no 100.0 99.8 2.584 2.589 0.005 18 6 no 0.109 0 0
1 43 ARG QB 4 no 80.0 99.5 0.688 0.691 0.003 24 13 no 0.113 0 0
1 43 ARG QD 21 no 100.0 99.8 1.994 1.998 0.004 15 12 no 0.089 0 0
1 43 ARG QG 3 no 80.0 98.9 0.408 0.412 0.004 24 12 no 0.089 0 0
1 45 GLU QB 16 no 100.0 99.9 3.753 3.757 0.004 16 9 no 0.082 0 0
1 45 GLU QG 28 no 100.0 99.6 1.431 1.437 0.006 14 6 no 0.066 0 0
1 46 ASP QB 40 no 63.3 93.7 0.046 0.049 0.003 12 4 no 0.117 0 0
1 47 CYS QB 46 no 90.0 90.9 0.080 0.088 0.008 11 4 no 0.200 0 0
1 53 CYS QB 35 no 90.0 100.0 1.441 1.441 0.000 13 7 no 0.049 0 0
1 54 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 57 CYS QB 20 no 100.0 99.9 2.716 2.718 0.002 15 5 no 0.114 0 0
1 60 ASP QB 49 no 100.0 97.4 0.264 0.271 0.007 10 2 no 0.128 0 0
1 61 PHE QB 25 no 100.0 99.6 0.828 0.832 0.004 14 1 no 0.126 0 0
1 65 ARG QB 13 no 50.0 99.8 0.051 0.051 0.000 17 2 no 0.046 0 0
1 65 ARG QG 39 no 23.3 67.1 0.003 0.005 0.002 12 2 no 0.130 0 0
1 66 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 TYR QB 8 no 96.7 98.7 0.549 0.556 0.007 20 4 no 0.239 0 0
1 68 LEU QD 43 no 86.7 100.0 0.399 0.399 0.000 11 1 no 0.000 0 0
1 69 GLY QA 58 no 93.3 96.9 0.102 0.106 0.003 5 0 no 0.235 0 0
1 71 GLU QB 18 no 56.7 96.9 0.350 0.361 0.011 15 0 no 0.328 0 0
1 74 ARG QB 22 no 23.3 66.9 0.002 0.003 0.001 14 0 no 0.085 0 0
1 76 MET QB 32 no 33.3 94.0 0.088 0.094 0.006 13 4 no 0.208 0 0
1 76 MET QG 45 no 66.7 99.6 0.304 0.305 0.001 11 4 no 0.071 0 0
1 78 LEU QD 6 no 100.0 100.0 0.077 0.077 0.000 20 0 no 0.000 0 0
1 80 TYR QB 42 no 96.7 98.5 0.372 0.378 0.006 11 0 no 0.220 0 0
stop_
save_
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