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 |
|
|
394241 |
1r36   |
5991 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1r36
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.3
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 3.842
_Stereo_assign_list.Total_e_high_states 316.949
_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 5 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 ASP QB 88 no 60.0 48.7 0.623 1.280 0.656 1 0 yes 1.622 14 19
1 7 TYR QB 37 no 100.0 100.0 2.831 2.831 0.000 11 1 no 0.000 0 0
1 8 VAL QG 20 no 100.0 98.0 4.184 4.270 0.086 19 2 no 0.374 0 0
1 10 ASP QB 55 no 100.0 100.0 0.330 0.330 0.000 6 0 no 0.000 0 0
1 11 ARG QB 33 no 100.0 100.0 0.447 0.447 0.000 12 2 no 0.000 0 0
1 11 ARG QG 93 no 56.0 9.3 0.027 0.289 0.262 1 1 no 0.886 0 10
1 14 LEU QB 56 no 72.0 99.6 0.021 0.021 0.000 6 1 no 0.045 0 0
1 14 LEU QD 22 no 100.0 96.1 6.804 7.081 0.277 17 3 no 0.886 0 10
1 15 ASN QD 72 no 92.0 25.4 0.032 0.125 0.093 2 0 yes 1.504 1 1
1 17 ASP QB 87 no 96.0 97.2 1.085 1.117 0.032 1 0 no 0.820 0 1
1 19 PRO QD 86 no 76.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
1 19 PRO QG 85 no 100.0 100.0 0.259 0.259 0.000 1 0 no 0.000 0 0
1 20 VAL QG 19 no 100.0 99.0 5.143 5.193 0.050 26 2 no 0.254 0 0
1 26 LEU QB 46 no 100.0 99.8 0.103 0.103 0.000 9 1 no 0.042 0 0
1 26 LEU QD 16 no 100.0 99.9 10.015 10.025 0.009 31 6 no 0.129 0 0
1 29 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 SER QB 53 no 24.0 11.2 0.002 0.014 0.013 7 1 no 0.213 0 0
1 36 GLN QE 51 no 100.0 23.2 0.002 0.008 0.006 8 1 no 0.213 0 0
1 37 LEU QD 3 no 100.0 100.0 22.591 22.593 0.001 53 11 no 0.093 0 0
1 39 GLN QE 83 no 68.0 88.8 0.163 0.183 0.021 1 0 no 0.359 0 0
1 41 LEU QD 8 no 100.0 100.0 15.971 15.971 0.000 43 10 no 0.057 0 0
1 42 LEU QB 34 no 100.0 99.8 1.591 1.594 0.003 12 3 no 0.079 0 0
1 42 LEU QD 5 no 100.0 100.0 23.718 23.725 0.007 46 12 no 0.116 0 0
1 43 GLU QB 82 no 72.0 22.2 0.030 0.136 0.106 1 0 no 0.479 0 0
1 43 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 LEU QD 7 no 100.0 99.3 21.388 21.541 0.154 43 6 no 0.803 0 4
1 45 LEU QB 24 no 100.0 99.2 2.437 2.457 0.021 15 2 no 0.165 0 0
1 45 LEU QD 1 no 100.0 99.8 14.508 14.541 0.033 64 18 no 0.172 0 0
1 47 ASP QB 41 no 100.0 99.0 0.248 0.250 0.002 10 1 no 0.162 0 0
1 48 LYS QG 92 no 88.0 96.0 0.843 0.878 0.035 1 1 no 0.493 0 0
1 49 SER QB 61 no 100.0 100.0 0.094 0.094 0.000 4 0 no 0.000 0 0
1 50 CYS QB 36 no 100.0 99.6 0.702 0.704 0.003 11 0 no 0.106 0 0
1 51 GLN QE 23 no 60.0 42.2 0.024 0.056 0.032 17 5 no 0.444 0 0
1 56 TRP QB 32 no 100.0 100.0 0.948 0.949 0.000 12 2 no 0.023 0 0
1 59 ASP QB 57 no 96.0 100.0 0.026 0.026 0.000 5 0 no 0.000 0 0
1 60 GLY QA 81 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.318 0 0
1 61 TRP QB 27 no 100.0 99.8 0.349 0.349 0.001 13 1 no 0.072 0 0
1 62 GLU QG 91 no 100.0 100.0 0.446 0.446 0.000 1 1 no 0.000 0 0
1 63 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 64 LYS QB 30 no 100.0 99.5 0.339 0.341 0.002 12 1 no 0.107 0 0
1 64 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 25 no 100.0 99.2 1.542 1.555 0.013 15 3 no 0.138 0 0
1 65 LEU QD 13 no 100.0 99.8 18.619 18.661 0.042 38 9 no 0.182 0 0
1 67 ASP QB 29 no 68.0 13.5 0.005 0.039 0.034 12 0 no 0.299 0 0
1 71 VAL QG 4 no 100.0 99.8 6.150 6.161 0.011 46 4 no 0.109 0 0
1 74 ARG QB 42 no 100.0 98.6 1.258 1.276 0.018 10 2 no 0.210 0 0
1 74 ARG QD 66 no 80.0 100.0 0.367 0.367 0.000 3 1 no 0.000 0 0
1 78 ARG QG 80 no 12.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 79 LYS QB 70 no 4.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 80 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QB 60 no 72.0 57.7 0.602 1.044 0.442 4 0 yes 1.477 16 17
1 83 LYS QB 52 no 96.0 92.8 0.160 0.172 0.012 7 0 no 0.249 0 0
1 84 MET QB 49 no 76.0 97.9 0.002 0.002 0.000 8 0 no 0.032 0 0
1 85 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 85 ASN QD 45 no 100.0 97.0 1.012 1.043 0.031 10 5 no 0.293 0 0
1 88 LYS QB 62 no 100.0 98.5 1.893 1.922 0.029 4 1 no 0.202 0 0
1 89 LEU QB 31 no 100.0 100.0 0.518 0.518 0.000 12 2 no 0.000 0 0
1 89 LEU QD 11 no 100.0 99.9 24.821 24.858 0.037 40 10 no 0.226 0 0
1 90 SER QB 38 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.028 0 0
1 91 ARG QB 79 no 100.0 100.0 0.059 0.059 0.000 1 0 no 0.000 0 0
1 93 LEU QB 47 no 100.0 100.0 0.572 0.572 0.000 9 3 no 0.000 0 0
1 93 LEU QD 12 no 100.0 99.7 21.378 21.448 0.071 39 12 no 0.224 0 0
1 94 ARG QB 68 no 100.0 99.9 1.454 1.456 0.002 2 0 no 0.102 0 0
1 94 ARG QG 78 no 64.0 5.4 0.019 0.351 0.332 1 0 yes 0.652 0 22
1 95 TYR QB 39 no 100.0 99.0 0.035 0.035 0.000 10 0 no 0.067 0 0
1 98 ASP QB 64 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 100 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 100 ASN QD 58 no 100.0 100.0 1.087 1.087 0.000 5 4 no 0.000 0 0
1 101 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 HIS QB 44 no 100.0 100.0 0.298 0.298 0.000 10 3 no 0.000 0 0
1 104 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 LYS QB 40 no 100.0 100.0 2.811 2.811 0.000 10 1 no 0.032 0 0
1 111 VAL QG 18 no 100.0 99.9 15.515 15.524 0.009 28 2 no 0.162 0 0
1 112 TYR QB 21 no 100.0 100.0 0.878 0.878 0.000 18 0 no 0.035 0 0
1 113 ARG QB 43 no 92.0 100.0 0.161 0.161 0.000 10 3 no 0.000 0 0
1 113 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 113 ARG QG 90 no 80.0 99.9 1.307 1.308 0.002 1 1 no 0.194 0 0
1 115 VAL QG 10 no 100.0 99.3 15.890 15.996 0.107 41 6 no 0.349 0 0
1 118 LEU QD 2 no 100.0 99.8 4.830 4.838 0.008 59 15 no 0.097 0 0
1 119 GLN QE 59 no 100.0 3.2 0.000 0.000 0.000 4 0 no 0.086 0 0
1 120 SER QB 67 no 20.0 38.8 0.014 0.035 0.021 2 0 no 0.540 0 1
1 121 LEU QD 15 no 100.0 99.1 4.218 4.259 0.040 33 9 no 0.484 0 0
1 122 LEU QD 6 no 100.0 97.8 12.524 12.808 0.284 45 9 no 0.649 0 5
1 123 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 124 TYR QB 26 no 100.0 100.0 0.315 0.315 0.000 14 2 no 0.000 0 0
1 129 LEU QD 17 no 100.0 99.2 4.509 4.544 0.036 28 2 no 0.251 0 0
1 133 LEU QB 28 no 100.0 99.6 1.474 1.481 0.006 13 6 no 0.102 0 0
1 133 LEU QD 14 no 100.0 99.6 12.559 12.614 0.055 34 4 no 0.493 0 0
1 134 ASP QB 50 no 100.0 100.0 0.248 0.248 0.000 8 1 no 0.000 0 0
1 135 VAL QG 9 no 100.0 99.2 13.922 14.038 0.116 42 6 no 0.431 0 0
1 136 LYS QB 63 no 100.0 100.0 0.486 0.486 0.000 3 0 no 0.000 0 0
1 137 PRO QB 73 no 96.0 87.1 1.197 1.376 0.178 1 0 no 0.738 0 7
stop_
save_
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