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 |
|
|
403756 |
1wr3   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wr3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 28.2
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 28.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.925
_Stereo_assign_list.Total_e_high_states 65.019
_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 4 PRO QB 38 no 60.0 86.1 0.111 0.129 0.018 2 0 no 0.399 0 0
1 5 LEU QB 33 no 80.0 88.2 0.280 0.317 0.038 4 2 no 0.550 0 1
1 5 LEU QD 2 yes 100.0 85.9 9.201 10.706 1.505 23 7 yes 1.225 6 39
1 6 PRO QB 28 yes 100.0 99.9 1.190 1.191 0.001 5 0 no 0.093 0 0
1 6 PRO QD 11 yes 100.0 95.8 0.453 0.473 0.020 14 7 no 0.477 0 0
1 6 PRO QG 32 yes 100.0 98.7 0.438 0.444 0.006 4 0 no 0.304 0 0
1 7 PRO QD 39 no 100.0 99.8 0.025 0.025 0.000 1 0 no 0.238 0 0
1 8 GLY QA 16 no 100.0 43.6 1.972 4.524 2.552 9 3 no 0.420 0 0
1 9 TRP QB 7 no 100.0 98.5 2.428 2.466 0.038 15 5 no 0.550 0 1
1 10 GLU QG 31 no 70.0 31.7 0.046 0.144 0.099 4 0 no 0.498 0 0
1 11 GLU QG 26 no 95.0 41.1 0.481 1.171 0.690 6 0 yes 1.250 7 12
1 12 LYS QB 13 yes 100.0 84.0 1.308 1.557 0.250 12 3 no 0.762 0 4
1 12 LYS QE 34 yes 80.0 69.3 0.313 0.451 0.138 4 4 no 0.236 0 0
1 12 LYS QG 36 no 75.0 52.6 0.378 0.718 0.340 3 0 yes 0.762 0 15
1 13 VAL QG 3 no 50.0 10.2 0.127 1.237 1.110 18 4 yes 1.225 5 24
1 14 ASP QB 25 no 55.0 25.4 0.031 0.122 0.091 6 0 no 0.581 0 3
1 15 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 15 ASN QD 29 no 20.0 91.7 0.018 0.020 0.002 5 3 no 0.180 0 0
1 16 LEU QB 35 no 45.0 64.4 0.054 0.084 0.030 3 0 no 0.653 0 1
1 17 GLY QA 19 no 100.0 62.4 0.540 0.865 0.325 8 4 no 0.367 0 0
1 18 ARG QB 8 no 90.0 47.8 0.709 1.483 0.774 14 0 yes 0.727 0 29
1 18 ARG QD 22 no 60.0 60.7 0.036 0.059 0.023 7 0 no 0.886 0 1
1 20 TYR QB 5 yes 100.0 89.4 1.114 1.246 0.132 16 0 no 0.545 0 2
1 21 TYR QB 10 yes 100.0 85.8 1.094 1.275 0.181 14 4 no 0.839 0 4
1 22 VAL QG 1 no 80.0 23.1 1.847 7.988 6.141 34 8 yes 2.427 29 83
1 23 ASN QB 9 no 100.0 99.6 0.027 0.027 0.000 14 4 no 0.328 0 0
1 23 ASN QD 18 no 85.0 74.6 0.095 0.127 0.032 8 4 no 0.418 0 0
1 25 ASN QB 24 no 60.0 9.0 0.013 0.146 0.133 7 4 no 0.266 0 0
1 25 ASN QD 20 yes 95.0 80.8 2.053 2.541 0.488 8 7 yes 0.838 0 14
1 26 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QB 21 no 95.0 46.8 8.301 17.731 9.430 7 0 yes 3.944 20 20
1 30 GLN QB 15 no 55.0 3.8 0.008 0.198 0.190 11 3 no 0.589 0 4
1 30 GLN QE 4 no 100.0 57.6 1.338 2.321 0.983 18 9 yes 1.489 4 14
1 30 GLN QG 6 no 55.0 14.5 0.192 1.326 1.134 16 4 yes 1.597 4 19
1 31 TRP QB 17 yes 100.0 54.0 0.259 0.481 0.221 8 0 no 0.400 0 0
1 33 ARG QG 27 no 70.0 92.6 0.087 0.094 0.007 6 4 no 0.340 0 0
1 34 PRO QB 23 no 60.0 0.2 0.002 0.773 0.771 7 4 yes 1.097 1 5
1 34 PRO QD 12 yes 80.0 90.2 0.229 0.254 0.025 14 8 no 0.404 0 0
1 34 PRO QG 14 no 100.0 97.9 0.298 0.305 0.007 11 2 no 0.177 0 0
stop_
save_
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