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 |
|
|
643494 |
6k4i   |
25689 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k4i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 23.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 55.093
_Stereo_assign_list.Total_e_high_states 286.536
_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 2 GLN QB 32 no 85.0 36.7 0.106 0.289 0.183 8 2 no 0.666 0 5
1 2 GLN QE 46 no 80.0 36.6 0.889 2.427 1.538 7 3 yes 3.466 5 12
1 2 GLN QG 68 no 100.0 78.0 2.337 2.998 0.661 5 0 yes 1.246 4 18
1 4 PHE QB 29 no 100.0 0.0 0.000 0.112 0.112 8 0 no 0.892 0 2
1 4 PHE QD 41 no 100.0 99.8 23.956 23.999 0.043 7 0 no 0.537 0 1
1 4 PHE QE 28 no 100.0 99.0 42.816 43.256 0.441 9 5 yes 1.312 1 8
1 5 VAL QG 6 no 100.0 100.0 11.832 11.837 0.005 21 4 no 0.312 0 0
1 6 LYS QB 40 no 100.0 86.6 0.270 0.311 0.042 7 0 no 0.328 0 0
1 6 LYS QD 80 no 100.0 0.0 0.000 0.108 0.108 4 0 no 0.794 0 3
1 6 LYS QE 101 no 100.0 0.0 0.000 0.211 0.211 2 0 yes 1.206 1 5
1 6 LYS QG 67 no 100.0 83.0 5.277 6.359 1.082 5 0 yes 1.775 9 15
1 8 LEU QB 34 no 100.0 0.0 0.000 0.151 0.151 8 4 no 0.416 0 0
1 8 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 11 LYS QB 10 no 100.0 97.7 4.416 4.518 0.102 13 0 no 0.396 0 0
1 11 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 79 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.368 0 0
1 15 LEU QB 22 no 100.0 97.4 1.075 1.103 0.028 10 5 no 0.443 0 0
1 15 LEU QD 2 no 100.0 97.3 11.152 11.464 0.311 39 10 yes 0.737 0 11
1 16 GLU QB 66 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 GLU QG 78 no 100.0 58.7 0.000 0.000 0.000 4 0 no 0.028 0 0
1 17 VAL QG 3 no 100.0 98.4 12.054 12.246 0.192 30 8 yes 1.000 1 4
1 18 GLU QB 15 yes 100.0 57.9 4.704 8.123 3.419 11 1 yes 1.519 35 50
1 19 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QG 106 no 100.0 97.3 0.053 0.054 0.001 1 1 no 0.136 0 0
1 20 SER QB 53 no 90.0 22.6 0.048 0.214 0.166 6 0 no 0.501 0 1
1 21 ASP QB 27 no 100.0 44.1 0.821 1.861 1.040 9 3 yes 1.174 5 12
1 23 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QB 54 no 100.0 100.0 0.687 0.687 0.000 6 1 no 0.000 0 0
1 25 ASN QD 11 yes 100.0 80.1 6.158 7.690 1.532 13 3 yes 1.594 10 30
1 26 VAL QG 8 no 100.0 92.6 16.522 17.851 1.329 17 6 no 0.198 0 0
1 27 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QE 97 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0
1 27 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 LYS QE 87 no 95.0 100.0 0.294 0.294 0.000 4 3 no 0.000 0 0
1 29 LYS QG 63 no 60.0 100.0 0.012 0.012 0.000 6 3 no 0.000 0 0
1 30 ILE QG 45 no 100.0 98.4 2.458 2.498 0.040 7 3 no 0.521 0 1
1 31 GLN QB 12 no 100.0 85.4 5.009 5.863 0.853 13 4 yes 1.461 7 15
1 31 GLN QE 31 no 5.0 0.0 0.000 2.266 2.266 8 2 yes 2.298 14 30
1 31 GLN QG 26 no 100.0 74.5 2.782 3.735 0.952 9 3 yes 1.225 4 24
1 32 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 LYS QE 76 no 100.0 0.0 0.000 0.238 0.238 4 0 yes 1.004 1 6
1 33 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PRO QD 62 no 100.0 79.3 3.477 4.385 0.908 6 3 yes 1.051 2 8
1 40 GLN QE 104 no 100.0 0.0 0.000 0.021 0.021 2 2 no 0.367 0 0
1 40 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 42 ARG QD 49 no 100.0 0.0 0.000 0.741 0.741 6 0 yes 1.063 1 20
1 42 ARG QG 86 no 100.0 0.0 0.000 0.141 0.141 4 2 no 0.889 0 4
1 43 LEU QB 14 no 85.0 100.0 0.122 0.122 0.000 12 5 no 0.000 0 0
1 43 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 ILE QG 23 no 100.0 0.0 0.000 0.008 0.008 10 6 no 0.403 0 0
1 45 PHE QB 13 no 100.0 100.0 0.215 0.215 0.000 13 6 no 0.000 0 0
1 47 GLY QA 74 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.112 0 0
1 48 LYS QB 44 no 100.0 100.0 0.433 0.433 0.000 7 2 no 0.000 0 0
1 48 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 LYS QE 64 no 10.0 0.0 0.000 12.933 12.933 6 4 yes 2.950 22 45
1 49 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QE 19 no 65.0 0.0 0.000 13.799 13.799 10 4 yes 4.660 55 82
1 49 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 50 LEU QD 1 no 100.0 98.7 10.069 10.202 0.133 40 14 no 0.547 0 1
1 51 GLU QB 65 no 100.0 100.0 1.950 1.950 0.000 5 0 no 0.000 0 0
1 51 GLU QG 72 no 95.0 8.8 0.082 0.937 0.855 4 0 yes 1.466 5 18
1 52 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QB 39 no 100.0 91.0 0.052 0.057 0.005 7 0 no 0.609 0 1
1 54 ARG QD 38 yes 85.0 47.2 0.244 0.516 0.272 7 0 yes 1.385 1 5
1 54 ARG QG 37 no 90.0 17.9 0.517 2.887 2.370 7 0 yes 2.000 18 29
1 56 LEU QB 18 no 100.0 100.0 0.207 0.207 0.000 10 2 no 0.000 0 0
1 56 LEU QD 4 no 100.0 92.2 12.514 13.572 1.058 29 7 yes 1.113 7 20
1 57 SER QB 48 no 25.0 38.2 0.006 0.015 0.009 6 0 no 0.256 0 0
1 58 ASP QB 36 no 100.0 100.0 0.118 0.118 0.000 7 0 no 0.000 0 0
1 59 TYR QB 25 no 100.0 100.0 0.002 0.002 0.000 9 2 no 0.102 0 0
1 60 ASN QB 43 no 90.0 68.5 0.336 0.491 0.154 7 2 no 0.345 0 0
1 60 ASN QD 58 yes 100.0 70.6 1.047 1.484 0.436 6 2 yes 1.005 1 12
1 61 ILE QG 24 no 55.0 50.1 0.027 0.053 0.027 9 2 no 0.395 0 0
1 62 GLN QB 71 no 100.0 100.0 0.085 0.085 0.000 4 0 no 0.000 0 0
1 62 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QB 16 no 90.0 57.5 0.206 0.358 0.152 11 2 no 0.903 0 4
1 63 LYS QD 57 no 100.0 0.0 0.000 0.031 0.031 6 2 no 0.261 0 0
1 63 LYS QE 89 no 100.0 0.0 0.000 0.085 0.085 2 0 no 0.525 0 2
1 63 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 85 yes 100.0 84.3 0.201 0.238 0.037 4 2 no 0.499 0 0
1 64 GLU QG 84 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.000 0 0
1 65 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 67 LEU QB 56 no 100.0 99.6 0.323 0.324 0.001 6 2 no 0.151 0 0
1 67 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 68 HIS QB 7 no 100.0 97.6 2.786 2.853 0.067 18 6 no 0.753 0 2
1 69 LEU QB 70 no 30.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 69 LEU QD 83 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.312 0 0
1 70 VAL QG 5 no 100.0 98.5 12.616 12.810 0.194 22 8 no 0.889 0 6
1 71 LEU QB 81 no 20.0 93.3 0.035 0.038 0.003 4 1 no 0.108 0 0
1 71 LEU QD 9 no 100.0 92.5 23.223 25.095 1.872 15 8 yes 2.003 13 29
1 72 ARG QB 42 no 85.0 91.9 0.082 0.089 0.007 7 2 no 0.286 0 0
1 72 ARG QD 82 no 0.0 0.0 0.000 0.107 0.107 4 2 no 0.896 0 2
1 72 ARG QG 55 no 0.0 0.0 0.000 1.423 1.423 6 2 yes 1.176 3 16
1 73 LEU QB 33 no 100.0 96.8 3.547 3.666 0.119 8 3 no 0.707 0 2
1 73 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 74 ARG QB 35 no 100.0 96.8 1.190 1.229 0.040 7 0 no 0.607 0 1
1 74 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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