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 |
|
|
419789 |
2edp   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2edp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 7.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 21.509
_Stereo_assign_list.Total_e_high_states 345.642
_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 10 PHE QB 62 no 100.0 0.0 0.000 0.422 0.422 8 2 yes 1.021 1 11
1 11 GLN QB 22 no 100.0 98.0 2.820 2.878 0.058 17 4 no 0.320 0 0
1 11 GLN QE 114 no 100.0 0.0 0.000 0.005 0.005 2 2 no 0.320 0 0
1 11 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 12 TYR QB 77 no 100.0 100.0 0.180 0.180 0.000 6 0 no 0.024 0 0
1 13 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.033 0 0
1 14 PRO QB 63 no 100.0 83.6 1.112 1.329 0.217 8 3 no 0.493 0 0
1 14 PRO QD 38 no 100.0 99.9 0.777 0.777 0.001 12 4 no 0.089 0 0
1 14 PRO QG 79 no 100.0 91.1 1.104 1.212 0.108 6 1 no 0.805 0 4
1 15 VAL QG 4 no 100.0 100.0 25.197 25.200 0.003 43 15 no 0.198 0 0
1 16 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.024 0 0
1 17 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 LEU QD 2 no 100.0 95.9 19.101 19.919 0.818 44 18 yes 0.737 0 25
1 18 GLN QB 93 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.226 0 0
1 19 GLY QA 61 no 100.0 92.7 1.041 1.122 0.081 8 2 no 0.345 0 0
1 20 GLY QA 42 no 100.0 100.0 0.253 0.253 0.000 11 0 no 0.001 0 0
1 22 PRO QB 92 no 100.0 99.7 0.877 0.880 0.003 4 0 no 0.123 0 0
1 22 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 GLY QA 34 no 100.0 99.2 3.363 3.391 0.028 13 4 no 0.216 0 0
1 25 PHE QB 16 no 100.0 97.2 3.566 3.669 0.103 20 5 no 0.483 0 0
1 27 LEU QB 41 no 100.0 100.0 2.482 2.482 0.000 12 5 no 0.033 0 0
1 27 LEU QD 11 no 100.0 99.9 28.586 28.616 0.030 27 5 no 0.393 0 0
1 28 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 GLY QA 18 no 55.0 30.1 0.333 1.107 0.774 20 11 yes 1.243 7 18
1 30 GLY QA 33 no 100.0 100.0 2.077 2.077 0.000 14 9 no 0.000 0 0
1 31 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 33 HIS QB 81 no 100.0 0.0 0.000 0.773 0.773 6 2 no 0.000 0 0
1 35 GLU QB 36 no 100.0 99.2 1.099 1.108 0.009 13 8 no 0.129 0 0
1 35 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.000 0 0
1 36 PRO QB 85 no 100.0 99.0 1.123 1.135 0.011 5 0 no 0.198 0 0
1 36 PRO QD 51 no 100.0 99.2 1.104 1.113 0.009 10 6 no 0.129 0 0
1 36 PRO QG 90 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.268 0 0
1 37 LEU QB 26 no 100.0 100.0 0.654 0.654 0.000 15 8 no 0.042 0 0
1 37 LEU QD 10 no 100.0 99.9 17.927 17.954 0.026 31 13 no 0.220 0 0
1 39 VAL QG 3 no 100.0 99.4 37.382 37.606 0.224 43 7 no 0.496 0 0
1 40 SER QB 13 no 100.0 86.9 0.396 0.456 0.060 23 7 no 0.282 0 0
1 41 LYS QG 58 no 100.0 0.0 0.000 0.056 0.056 8 0 no 0.335 0 0
1 42 ILE QG 30 no 100.0 100.0 0.843 0.843 0.000 14 4 no 0.006 0 0
1 43 GLU QB 32 no 100.0 99.9 2.763 2.765 0.002 14 6 no 0.095 0 0
1 45 GLY QA 46 no 100.0 86.8 0.495 0.571 0.076 10 2 no 0.474 0 0
1 46 GLY QA 113 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.095 0 0
1 47 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 LYS QD 76 no 95.0 0.0 0.000 0.384 0.384 6 0 no 0.795 0 11
1 47 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 LYS QG 89 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.250 0 0
1 50 LEU QB 57 no 100.0 99.9 2.561 2.564 0.004 8 0 no 0.177 0 0
1 50 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 GLN QB 86 no 100.0 100.0 1.257 1.257 0.000 5 1 no 0.000 0 0
1 52 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 GLN QG 45 no 70.0 40.2 0.489 1.215 0.727 10 2 yes 1.352 5 11
1 53 LYS QB 14 no 100.0 100.0 2.689 2.689 0.000 23 8 no 0.012 0 0
1 53 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.078 0 0
1 53 LYS QG 27 no 100.0 100.0 1.432 1.432 0.000 14 3 no 0.044 0 0
1 54 MET QB 35 no 100.0 100.0 0.920 0.920 0.000 13 5 no 0.005 0 0
1 54 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.004 0 0
1 55 ARG QB 83 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.104 0 0
1 55 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 55 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 57 GLY QA 107 no 100.0 0.0 0.000 0.075 0.075 2 0 no 0.455 0 0
1 58 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 59 GLU QB 15 no 100.0 99.5 4.506 4.529 0.024 21 7 no 0.269 0 0
1 59 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 LEU QD 12 no 100.0 100.0 18.560 18.560 0.000 25 7 no 0.065 0 0
1 61 VAL QG 7 no 100.0 99.8 30.349 30.400 0.051 35 7 no 0.269 0 0
1 62 ASN QB 29 no 100.0 0.0 0.000 0.014 0.014 14 4 no 0.205 0 0
1 62 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 67 PRO QD 73 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.205 0 0
1 67 PRO QG 68 no 100.0 94.1 0.580 0.616 0.036 7 0 no 0.425 0 0
1 68 LEU QB 54 no 100.0 91.1 4.606 5.059 0.453 9 5 no 0.302 0 0
1 68 LEU QD 9 no 100.0 91.7 18.052 19.697 1.645 31 9 yes 1.132 10 39
1 70 GLY QA 53 no 100.0 100.0 1.191 1.191 0.000 9 4 no 0.000 0 0
1 72 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 ARG QD 47 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.054 0 0
1 72 ARG QG 88 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.356 0 0
1 73 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLN QG 71 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.265 0 0
1 74 GLU QB 69 no 100.0 100.0 1.652 1.652 0.000 7 1 no 0.020 0 0
1 74 GLU QG 82 no 100.0 0.0 0.000 0.041 0.041 6 4 no 0.000 0 0
1 76 LEU QB 44 no 100.0 99.9 1.176 1.177 0.001 11 4 no 0.133 0 0
1 76 LEU QD 21 no 100.0 91.2 10.636 11.659 1.023 18 5 yes 0.930 0 30
1 77 ILE QG 52 no 100.0 99.4 0.880 0.886 0.006 9 1 no 0.232 0 0
1 78 LEU QB 40 no 85.0 92.0 0.028 0.030 0.002 12 5 no 0.000 0 0
1 78 LEU QD 8 yes 95.0 23.3 1.610 6.922 5.312 33 11 yes 2.028 35 116
1 79 ILE QG 25 no 95.0 47.6 0.939 1.973 1.034 15 6 no 0.677 0 10
1 80 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 82 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 PHE QB 115 no 95.0 100.0 0.606 0.606 0.000 1 0 no 0.000 0 0
1 84 ARG QB 95 no 100.0 0.0 0.000 0.390 0.390 4 2 no 0.000 0 0
1 84 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ILE QG 19 no 100.0 71.7 1.024 1.429 0.405 19 2 yes 1.081 4 8
1 86 LEU QB 17 no 100.0 99.9 0.474 0.474 0.000 20 6 no 0.083 0 0
1 86 LEU QD 1 no 100.0 68.3 8.106 11.870 3.764 48 18 yes 1.543 24 89
1 87 LYS QB 24 no 100.0 97.4 0.906 0.931 0.025 15 1 no 0.263 0 0
1 87 LYS QG 20 no 100.0 87.9 2.555 2.908 0.353 18 5 no 0.562 0 2
1 88 LEU QB 23 no 95.0 28.1 0.548 1.950 1.402 16 9 no 0.195 0 0
1 88 LEU QD 5 no 100.0 99.6 20.962 21.052 0.090 39 15 no 0.309 0 0
1 89 ILE QG 43 no 100.0 100.0 2.240 2.240 0.001 11 4 no 0.100 0 0
1 90 VAL QG 6 no 100.0 99.1 23.482 23.703 0.221 38 8 no 0.654 0 7
1 91 ARG QB 28 no 100.0 99.9 1.452 1.454 0.001 14 4 no 0.168 0 0
1 91 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 92 ARG QB 70 no 100.0 97.2 1.011 1.041 0.029 6 0 no 0.276 0 0
1 92 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.067 0 0
1 93 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QD 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 93 ARG QG 55 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.139 0 0
1 94 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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