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 |
|
|
512206 |
2rr7   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rr7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 35.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 573.259
_Stereo_assign_list.Total_e_high_states 641.365
_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 6 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 13 LEU QD 3 no 85.0 0.0 0.000 6.438 6.438 22 12 yes 3.194 30 53
1 17 LEU QD 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.139 0 0
1 20 LEU QD 32 no 100.0 0.0 0.000 0.116 0.116 6 4 no 0.803 0 3
1 21 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 23 LEU QB 13 no 90.0 39.8 2.090 5.251 3.160 8 2 yes 2.749 15 37
1 23 LEU QD 23 no 0.0 0.0 0.000 0.077 0.077 6 0 no 0.762 0 2
1 27 ASP QB 77 no 100.0 0.0 0.000 0.718 0.718 2 0 yes 1.780 4 11
1 28 ILE QG 16 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.244 0 0
1 30 GLU QB 76 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.430 0 0
1 30 GLU QG 75 no 0.0 0.0 0.000 0.037 0.037 2 0 no 0.322 0 0
1 31 VAL QG 31 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.225 0 0
1 32 LYS QD 84 no 100.0 0.0 0.000 4.288 4.288 2 2 yes 1.758 15 23
1 34 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QG 44 no 100.0 100.0 1.340 1.340 0.000 4 0 no 0.000 0 0
1 41 VAL QG 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 43 ARG QB 42 no 100.0 0.0 0.000 1.152 1.152 4 0 yes 1.768 10 22
1 43 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LEU QD 6 no 90.0 0.0 0.000 117.391 117.391 16 8 yes 7.103 89 96
1 46 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 48 ILE QG 12 no 40.0 1.9 0.041 2.117 2.075 9 1 yes 1.601 8 15
1 50 ILE QG 70 no 100.0 0.0 0.000 0.617 0.617 2 0 yes 2.281 2 13
1 51 MET QB 52 no 100.0 69.7 7.401 10.614 3.212 3 0 yes 3.222 17 29
1 51 MET QG 9 no 95.0 0.0 0.000 2.843 2.843 10 4 yes 2.033 25 39
1 52 LYS QB 19 no 80.0 57.2 4.744 8.291 3.547 7 2 yes 2.697 22 30
1 52 LYS QE 83 no 100.0 0.0 0.000 0.020 0.020 2 2 no 0.000 0 0
1 52 LYS QG 69 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.302 0 0
1 55 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 15 no 0.0 0.0 0.000 0.821 0.821 8 4 yes 1.612 6 16
1 60 LYS QB 51 no 70.0 71.4 0.021 0.029 0.008 3 0 no 0.404 0 0
1 61 ASP QB 82 no 100.0 0.0 0.000 0.006 0.006 2 2 no 0.000 0 0
1 65 GLY QA 41 no 100.0 0.0 0.000 0.507 0.507 4 0 yes 1.208 3 12
1 66 ARG QB 53 no 100.0 100.0 0.060 0.060 0.000 3 1 no 0.000 0 0
1 68 VAL QG 14 no 100.0 83.3 3.873 4.651 0.778 8 3 yes 1.303 7 17
1 70 ASP QB 30 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.237 0 0
1 76 LYS QD 40 no 100.0 99.4 3.255 3.274 0.019 4 0 no 0.441 0 0
1 76 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 79 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 79 LEU QD 2 no 75.0 0.0 0.000 2.169 2.169 24 12 yes 1.278 13 48
1 80 MET QG 18 no 80.0 31.3 2.743 8.775 6.032 7 2 yes 2.653 38 61
1 81 GLU QG 65 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.105 0 0
1 85 LEU QD 10 no 0.0 0.0 0.000 1.030 1.030 10 6 yes 1.690 9 19
1 88 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 88 LEU QD 5 no 90.0 0.0 0.000 2.389 2.389 18 6 yes 1.635 20 51
1 89 ARG QG 64 no 100.0 0.0 0.000 1.437 1.437 2 0 yes 3.023 6 9
1 91 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QG 28 no 0.0 0.0 0.000 0.427 0.427 6 4 no 0.000 0 0
1 98 PRO QG 85 no 100.0 100.0 2.432 2.432 0.000 1 0 no 0.005 0 0
1 100 VAL QG 11 no 100.0 90.8 13.461 14.823 1.362 9 1 yes 1.402 8 15
1 102 VAL QG 39 no 100.0 0.0 0.000 0.497 0.497 4 0 yes 1.144 8 8
1 103 LYS QB 38 no 0.0 0.0 0.000 0.018 0.018 4 0 no 0.218 0 0
1 104 ILE QG 7 no 95.0 17.5 1.790 10.249 8.459 12 1 yes 2.802 46 101
1 105 ARG QB 62 no 100.0 8.3 1.488 17.835 16.347 2 0 yes 3.847 40 40
1 105 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLN QB 33 no 100.0 100.0 0.976 0.976 0.000 5 0 no 0.000 0 0
1 115 PRO QB 50 no 100.0 98.0 1.215 1.239 0.024 3 0 no 0.308 0 0
1 118 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 119 GLU QG 37 no 0.0 0.0 0.000 0.410 0.410 4 0 yes 1.348 1 9
1 123 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 127 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LEU QB 27 no 100.0 0.0 0.000 0.018 0.018 6 4 no 0.281 0 0
1 128 LEU QD 1 no 100.0 88.5 15.447 17.463 2.017 26 10 yes 2.065 13 32
1 131 TRP QB 20 no 100.0 97.0 2.513 2.592 0.078 7 3 no 0.501 0 1
1 132 VAL QG 8 no 100.0 0.0 0.000 0.099 0.099 10 4 no 0.746 0 2
1 133 ILE QG 17 no 100.0 95.8 3.215 3.357 0.142 7 0 no 0.568 0 5
1 135 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 135 LEU QD 4 no 5.0 0.0 0.000 15.272 15.272 20 4 yes 4.309 39 62
1 137 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 138 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 139 ASP QB 35 no 100.0 0.0 0.000 10.643 10.643 4 0 yes 3.619 48 52
1 141 VAL QG 21 no 100.0 0.0 0.000 0.031 0.031 6 0 no 0.455 0 0
1 144 GLU QG 58 no 100.0 0.0 0.000 0.149 0.149 2 0 yes 1.040 1 4
1 146 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 PRO QB 46 no 95.0 0.0 0.000 175.871 175.870 4 4 yes 9.539 60 62
1 147 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 LEU QD 24 no 95.0 0.0 0.000 180.467 180.467 6 4 yes 11.830 90 103
1 153 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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