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 |
|
|
452172 |
2rqp   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 6.2
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 9.9
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 65.462
_Stereo_assign_list.Total_e_high_states 124.968
_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 80 no 41.7 99.4 0.006 0.006 0.000 1 0 no 0.020 0 0
1 4 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 SER QB 68 no 100.0 100.0 0.878 0.878 0.000 2 0 no 0.000 0 0
1 8 PRO QB 78 no 75.0 99.8 0.054 0.054 0.000 1 0 no 0.025 0 0
1 9 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 21 yes 75.0 11.6 6.450 55.543 49.093 7 1 yes 7.868 24 24
1 10 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 LYS QB 55 no 100.0 100.0 1.901 1.901 0.000 3 0 no 0.031 0 0
1 12 MET QB 54 no 100.0 99.2 1.697 1.711 0.014 3 0 no 0.109 0 0
1 13 ASP QB 18 yes 100.0 57.1 0.748 1.310 0.562 7 0 yes 0.806 0 12
1 15 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 LEU QB 8 no 100.0 99.9 0.524 0.524 0.000 11 4 no 0.043 0 0
1 16 LEU QD 4 no 66.7 8.5 0.065 0.767 0.702 13 4 yes 1.064 4 11
1 18 GLU QB 5 no 100.0 99.6 1.455 1.461 0.006 12 0 no 0.086 0 0
1 20 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LYS QB 66 no 100.0 100.0 1.415 1.415 0.000 2 0 no 0.000 0 0
1 23 CYS QB 17 no 100.0 100.0 0.353 0.353 0.000 7 0 no 0.000 0 0
1 24 PHE QB 14 no 100.0 99.6 1.616 1.623 0.007 8 0 no 0.080 0 0
1 25 GLN QB 15 no 100.0 99.7 1.083 1.087 0.004 8 2 no 0.078 0 0
1 26 LYS QB 52 no 83.3 100.0 0.100 0.100 0.000 3 0 no 0.000 0 0
1 27 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 ILE QG 20 no 100.0 100.0 1.322 1.322 0.000 7 1 no 0.027 0 0
1 35 ARG QB 2 no 83.3 77.4 0.271 0.350 0.079 16 10 no 0.897 0 1
1 35 ARG QD 9 no 100.0 99.7 1.205 1.208 0.003 11 11 no 0.027 0 0
1 35 ARG QG 1 no 91.7 66.5 0.335 0.503 0.168 17 14 yes 1.405 1 2
1 36 LYS QB 64 no 100.0 100.0 0.426 0.426 0.000 2 0 no 0.000 0 0
1 37 TYR QB 6 no 100.0 93.4 0.236 0.253 0.017 11 0 no 0.145 0 0
1 38 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 HIS QB 30 no 100.0 99.9 1.591 1.594 0.002 5 0 no 0.068 0 0
1 42 TYR QB 42 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 43 PRO QB 22 no 100.0 57.7 0.412 0.714 0.302 7 3 yes 0.564 0 12
1 43 PRO QD 44 no 100.0 23.1 0.091 0.392 0.301 4 2 no 0.100 0 0
1 43 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 SER QB 75 no 50.0 100.0 0.292 0.292 0.000 1 0 no 0.000 0 0
1 45 LEU QB 16 no 83.3 42.0 0.001 0.003 0.002 8 3 no 0.061 0 0
1 45 LEU QD 34 no 100.0 49.5 0.299 0.604 0.305 5 3 no 0.468 0 0
1 46 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 19 no 100.0 38.8 5.608 14.449 8.841 7 1 yes 3.168 12 12
1 47 LEU QD 56 no 100.0 97.2 0.185 0.190 0.005 3 1 no 0.190 0 0
1 48 GLU QB 25 no 100.0 100.0 1.310 1.310 0.000 6 1 no 0.012 0 0
1 49 ARG QB 51 no 100.0 100.0 2.149 2.149 0.000 3 0 no 0.019 0 0
1 50 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLY QA 29 no 100.0 100.0 0.282 0.282 0.000 5 0 no 0.000 0 0
1 52 TYR QB 74 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
1 53 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 53 LEU QD 43 yes 100.0 100.0 0.227 0.227 0.000 4 2 no 0.000 0 0
1 54 LEU QB 12 no 100.0 10.7 0.005 0.047 0.042 9 5 no 0.216 0 0
1 54 LEU QD 3 yes 91.7 80.0 3.877 4.848 0.972 14 10 yes 2.913 1 2
1 55 LYS QB 50 no 100.0 99.6 0.549 0.552 0.002 3 0 no 0.052 0 0
1 56 GLN QB 41 no 100.0 100.0 0.261 0.261 0.000 4 0 no 0.004 0 0
1 58 LEU QB 7 yes 91.7 67.3 0.336 0.500 0.164 11 1 no 0.631 0 2
1 58 LEU QD 69 no 58.3 61.5 0.053 0.087 0.033 2 1 no 0.360 0 0
1 59 LYS QB 61 no 100.0 99.8 1.835 1.839 0.004 2 0 no 0.078 0 0
1 60 ARG QB 60 no 16.7 100.0 0.123 0.123 0.000 2 0 no 0.000 0 0
1 61 GLU QB 23 no 100.0 63.4 6.554 10.340 3.786 6 0 yes 1.734 24 24
1 62 LEU QB 11 no 100.0 100.0 2.607 2.608 0.001 10 4 no 0.051 0 0
1 62 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 63 ASN QB 10 no 100.0 100.0 0.429 0.429 0.000 10 0 no 0.000 0 0
1 64 ARG QB 49 no 25.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 65 GLY QA 48 no 100.0 86.0 0.011 0.012 0.002 3 0 no 0.068 0 0
1 66 VAL QG 40 no 41.7 100.0 0.096 0.096 0.000 4 0 no 0.000 0 0
1 69 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QB 47 no 83.3 100.0 0.782 0.782 0.000 3 0 no 0.031 0 0
1 72 GLY QA 38 no 33.3 95.6 0.117 0.122 0.005 4 0 no 0.129 0 0
1 73 LYS QB 28 no 100.0 95.6 0.508 0.532 0.024 5 0 no 0.227 0 0
1 74 GLY QA 27 no 100.0 99.9 1.383 1.384 0.001 5 0 no 0.069 0 0
1 76 SER QB 58 no 91.7 100.0 0.419 0.419 0.000 2 0 no 0.028 0 0
1 77 GLY QA 73 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.058 0 0
1 78 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 GLN QB 26 no 100.0 99.9 2.694 2.697 0.004 6 2 no 0.078 0 0
1 84 LYS QB 46 no 41.7 98.1 0.056 0.057 0.001 3 0 no 0.072 0 0
1 85 SER QB 37 no 100.0 99.8 0.696 0.697 0.001 4 0 no 0.055 0 0
1 86 ARG QB 36 no 91.7 99.8 0.394 0.394 0.001 4 0 no 0.092 0 0
1 87 LYS QB 45 no 100.0 99.8 1.131 1.134 0.003 3 0 no 0.122 0 0
stop_
save_
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