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 |
|
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631611 |
6e25   |
30491 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e25
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_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 20
_Stereo_assign_list.Total_e_low_states 0.109
_Stereo_assign_list.Total_e_high_states 165.491
_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 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASP QB 105 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.149 0 0
1 13 VAL QG 46 no 95.0 98.4 0.649 0.659 0.011 8 0 no 0.463 0 0
1 14 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 LEU QD 15 no 100.0 100.0 8.320 8.320 0.000 18 3 no 0.000 0 0
1 15 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PHE QB 18 no 100.0 100.0 0.509 0.510 0.000 17 5 no 0.048 0 0
1 18 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 ARG QG 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.093 0 0
1 19 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QB 21 no 100.0 99.6 0.447 0.449 0.002 16 9 no 0.087 0 0
1 21 LEU QD 3 no 100.0 100.0 8.642 8.643 0.000 29 11 no 0.058 0 0
1 23 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 VAL QG 34 no 100.0 100.0 9.923 9.923 0.000 13 2 no 0.000 0 0
1 25 ILE QG 30 no 100.0 100.0 0.435 0.435 0.000 14 4 no 0.000 0 0
1 26 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 PRO QG 77 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.080 0 0
1 30 ILE QG 33 no 100.0 100.0 1.422 1.422 0.000 13 1 no 0.000 0 0
1 32 PRO QB 103 no 100.0 100.0 0.227 0.227 0.000 2 0 no 0.000 0 0
1 32 PRO QD 50 no 30.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 32 PRO QG 81 no 100.0 100.0 1.689 1.689 0.000 3 0 no 0.000 0 0
1 33 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 34 LEU QB 13 no 100.0 100.0 0.413 0.413 0.000 20 11 no 0.047 0 0
1 34 LEU QD 16 no 100.0 100.0 11.552 11.553 0.001 18 4 no 0.073 0 0
1 35 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QD 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 35 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 37 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.047 0 0
1 38 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 39 VAL QG 6 no 100.0 100.0 14.129 14.129 0.000 24 8 no 0.000 0 0
1 40 LEU QB 17 no 100.0 99.0 0.569 0.575 0.006 17 5 no 0.201 0 0
1 40 LEU QD 10 no 100.0 99.4 2.441 2.456 0.015 21 11 no 0.353 0 0
1 41 ASN QB 32 no 100.0 100.0 1.789 1.789 0.000 14 5 no 0.059 0 0
1 41 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 PRO QB 111 no 100.0 100.0 0.944 0.944 0.000 1 0 no 0.000 0 0
1 42 PRO QG 76 no 100.0 99.3 0.444 0.447 0.003 4 1 no 0.238 0 0
1 43 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ASP QB 43 no 100.0 0.0 0.000 0.014 0.014 10 2 no 0.353 0 0
1 45 GLU QB 31 no 100.0 99.9 0.156 0.156 0.000 14 5 no 0.043 0 0
1 45 GLU QG 20 no 100.0 99.9 2.573 2.576 0.002 16 5 no 0.143 0 0
1 46 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.043 0 0
1 47 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0
1 48 VAL QG 8 no 100.0 100.0 9.653 9.653 0.000 22 4 no 0.054 0 0
1 49 LEU QB 35 no 100.0 99.9 0.562 0.563 0.000 13 4 no 0.048 0 0
1 49 LEU QD 5 no 100.0 99.8 7.772 7.787 0.016 25 8 no 0.224 0 0
1 51 ASP QB 69 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.188 0 0
1 52 PRO QB 99 no 100.0 100.0 0.311 0.311 0.000 2 0 no 0.000 0 0
1 52 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 LEU QD 40 no 60.0 99.5 1.024 1.029 0.005 11 4 no 0.160 0 0
1 55 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 66 no 100.0 100.0 0.753 0.753 0.000 4 0 no 0.028 0 0
1 61 VAL QG 9 no 100.0 100.0 4.822 4.823 0.001 21 1 no 0.090 0 0
1 62 GLY QA 39 no 100.0 99.8 0.933 0.935 0.002 11 4 no 0.180 0 0
1 63 VAL QG 24 no 100.0 100.0 0.884 0.885 0.000 15 4 no 0.064 0 0
1 64 LEU QB 25 no 100.0 100.0 0.788 0.788 0.000 15 5 no 0.000 0 0
1 64 LEU QD 51 no 100.0 100.0 4.076 4.076 0.000 7 3 no 0.000 0 0
1 65 LEU QB 45 no 100.0 100.0 3.548 3.549 0.000 9 5 no 0.060 0 0
1 65 LEU QD 14 no 100.0 100.0 6.618 6.618 0.001 19 7 no 0.068 0 0
1 66 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 29 no 100.0 100.0 0.074 0.074 0.000 14 4 no 0.000 0 0
1 68 LEU QD 19 no 100.0 100.0 8.089 8.089 0.000 17 6 no 0.044 0 0
1 69 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 GLY QA 23 no 25.0 100.0 0.020 0.020 0.000 15 3 no 0.012 0 0
1 76 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 22 no 100.0 99.9 8.066 8.074 0.009 15 0 no 0.273 0 0
1 79 PHE QB 47 no 75.0 100.0 0.257 0.257 0.000 8 2 no 0.000 0 0
1 80 LEU QB 36 no 100.0 100.0 0.116 0.116 0.000 12 2 no 0.000 0 0
1 80 LEU QD 28 no 100.0 99.9 0.731 0.731 0.000 14 2 no 0.069 0 0
1 81 GLU QB 41 no 100.0 100.0 0.361 0.361 0.000 10 0 no 0.000 0 0
1 81 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 LEU QB 11 no 100.0 100.0 0.767 0.767 0.000 20 7 no 0.014 0 0
1 83 LEU QD 1 no 100.0 100.0 11.248 11.249 0.001 34 13 no 0.095 0 0
1 84 GLU QB 38 no 100.0 99.9 0.622 0.623 0.001 11 0 no 0.125 0 0
1 84 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LEU QB 27 no 100.0 100.0 0.183 0.183 0.000 14 2 no 0.000 0 0
1 85 LEU QD 26 no 100.0 100.0 4.040 4.042 0.001 14 2 no 0.070 0 0
1 87 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 88 PRO QD 52 no 100.0 100.0 2.257 2.258 0.000 6 0 no 0.050 0 0
1 89 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 12 no 100.0 100.0 0.223 0.223 0.000 20 9 no 0.000 0 0
1 90 LEU QD 4 no 100.0 100.0 10.850 10.850 0.000 26 7 no 0.014 0 0
1 91 TYR QB 7 no 100.0 99.6 0.704 0.707 0.003 23 9 no 0.120 0 0
1 92 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 2 no 100.0 99.9 7.751 7.756 0.005 31 11 no 0.120 0 0
1 97 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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