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 |
|
|
561074 |
2m4v   |
19023 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 35
_Stereo_assign_list.Total_e_low_states 0.509
_Stereo_assign_list.Total_e_high_states 166.247
_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 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.089 0 0
1 5 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 5 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 7 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 12 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 15 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 16 SER QB 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.158 0 0
1 17 TYR QB 78 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
1 18 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 20 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 27 PRO QB 84 no 85.7 100.0 0.947 0.948 0.000 1 0 no 0.068 0 0
1 27 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 34 no 100.0 99.9 3.777 3.780 0.003 8 1 no 0.070 0 0
1 28 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 28 ARG QG 45 no 100.0 100.0 2.470 2.470 0.001 6 0 no 0.046 0 0
1 29 GLN QB 12 no 100.0 99.9 8.897 8.901 0.005 18 5 no 0.085 0 0
1 29 GLN QE 3 no 100.0 99.8 7.564 7.576 0.012 27 10 no 0.127 0 0
1 29 GLN QG 28 no 100.0 99.8 2.182 2.187 0.004 12 6 no 0.086 0 0
1 30 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 32 ARG QB 24 no 100.0 100.0 4.601 4.602 0.001 12 0 no 0.075 0 0
1 32 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.046 0 0
1 32 ARG QG 17 no 100.0 100.0 4.333 4.334 0.001 16 5 no 0.073 0 0
1 33 TYR QB 11 no 100.0 99.9 5.566 5.572 0.005 18 4 no 0.080 0 0
1 34 ARG QB 10 no 100.0 100.0 1.561 1.561 0.000 18 3 no 0.041 0 0
1 34 ARG QD 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.044 0 0
1 34 ARG QG 27 no 100.0 100.0 1.240 1.240 0.000 12 4 no 0.000 0 0
1 36 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASN QB 35 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.064 0 0
1 37 ASN QD 32 no 100.0 98.5 7.183 7.292 0.109 10 7 no 0.454 0 0
1 38 GLY QA 15 no 100.0 97.6 0.609 0.624 0.015 17 6 no 0.139 0 0
1 39 GLU QB 21 no 100.0 100.0 4.328 4.329 0.002 15 5 no 0.040 0 0
1 39 GLU QG 9 no 100.0 99.9 6.473 6.479 0.006 20 8 no 0.112 0 0
1 40 GLU QB 40 no 100.0 100.0 3.196 3.196 0.000 7 2 no 0.016 0 0
1 40 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 PHE QB 31 no 100.0 99.7 1.401 1.406 0.005 10 3 no 0.099 0 0
1 42 GLU QB 30 no 100.0 100.0 1.796 1.796 0.001 10 2 no 0.061 0 0
1 42 GLU QG 18 no 100.0 100.0 3.506 3.508 0.002 16 6 no 0.085 0 0
1 43 VAL QG 1 no 100.0 100.0 37.438 37.439 0.001 39 8 no 0.047 0 0
1 44 PRO QB 51 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.108 0 0
1 44 PRO QD 33 no 100.0 99.6 2.317 2.325 0.008 9 4 no 0.108 0 0
1 44 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QB 5 no 100.0 99.8 2.812 2.817 0.005 25 11 no 0.086 0 0
1 48 ASP QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 50 GLU QG 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.063 0 0
1 51 ILE QG 20 no 100.0 99.7 3.762 3.772 0.010 15 5 no 0.116 0 0
1 52 PRO QB 29 no 100.0 99.8 2.115 2.118 0.003 10 1 no 0.063 0 0
1 52 PRO QD 8 no 100.0 0.0 0.000 0.015 0.015 20 2 no 0.116 0 0
1 52 PRO QG 22 no 100.0 100.0 2.006 2.006 0.000 14 1 no 0.007 0 0
1 53 GLY QA 23 no 100.0 100.0 0.760 0.760 0.000 14 4 no 0.000 0 0
1 55 TRP QB 7 no 100.0 99.9 3.672 3.674 0.002 22 5 no 0.068 0 0
1 56 LEU QB 39 no 100.0 99.0 0.561 0.567 0.006 8 4 no 0.086 0 0
1 56 LEU QD 13 no 100.0 100.0 10.223 10.223 0.001 18 7 no 0.030 0 0
1 57 CYS QB 19 no 100.0 100.0 2.843 2.844 0.001 15 3 no 0.049 0 0
1 58 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 59 ASN QD 2 no 100.0 97.1 7.901 8.134 0.233 36 16 no 0.621 0 9
1 60 GLY QA 41 no 100.0 100.0 0.815 0.815 0.000 7 3 no 0.003 0 0
1 61 MET QB 16 no 100.0 99.8 2.809 2.814 0.005 16 3 no 0.061 0 0
1 61 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 6 no 100.0 99.9 5.191 5.195 0.004 24 5 no 0.072 0 0
1 65 LEU QB 4 no 100.0 99.9 4.465 4.471 0.005 26 9 no 0.083 0 0
1 65 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0
1 66 ILE QG 14 no 100.0 99.6 3.950 3.967 0.018 17 4 no 0.150 0 0
1 67 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 67 GLU QG 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.153 0 0
1 68 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 70 LEU QB 66 no 100.0 99.9 0.468 0.468 0.000 2 0 no 0.113 0 0
1 70 LEU QD 38 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.068 0 0
1 72 GLU QG 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 73 PRO QD 37 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.068 0 0
1 73 PRO QG 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 74 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 77 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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