NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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380527 |
1ifw   |
5053 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ifw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 14.6
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 16.7
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 10.778
_Stereo_assign_list.Total_e_high_states 55.077
_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 4 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ARG QB 42 no 33.3 80.7 0.000 0.000 0.000 4 0 no 0.039 0 0
1 7 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 ASN QB 76 no 90.0 40.5 0.000 0.000 0.000 2 0 no 0.063 0 0
1 14 GLN QB 41 no 70.0 69.2 0.136 0.197 0.061 4 0 no 0.543 0 1
1 15 PHE QB 94 yes 90.0 76.4 0.197 0.258 0.061 1 0 no 0.794 0 3
1 16 TYR QB 17 no 86.7 52.7 0.020 0.038 0.018 8 0 no 0.651 0 2
1 17 GLN QB 52 no 93.3 90.9 0.172 0.189 0.017 3 0 no 0.521 0 1
1 17 GLN QG 51 no 60.0 23.9 0.131 0.548 0.417 3 0 yes 1.345 3 19
1 18 GLN QB 93 no 96.7 92.0 0.091 0.098 0.008 1 0 no 0.502 0 1
1 19 LYS QB 75 no 96.7 72.2 0.128 0.177 0.049 2 0 no 0.611 0 3
1 19 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QB 73 no 100.0 76.7 0.049 0.064 0.015 2 0 no 0.588 0 3
1 20 GLN QG 72 no 33.3 96.1 0.061 0.063 0.002 2 0 no 0.226 0 0
1 21 ARG QB 71 no 96.7 99.7 0.558 0.559 0.002 2 0 no 0.203 0 0
1 21 ARG QG 70 no 16.7 99.0 0.006 0.006 0.000 2 0 no 0.042 0 0
1 22 GLN QG 69 no 46.7 79.6 0.036 0.045 0.009 2 0 no 0.203 0 0
1 24 LEU QB 20 yes 100.0 100.0 0.219 0.219 0.000 8 2 no 0.019 0 0
1 24 LEU QD 4 yes 100.0 91.1 3.413 3.747 0.334 16 5 yes 1.737 2 7
1 25 GLY QA 16 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 GLU QB 50 no 43.3 45.2 0.040 0.088 0.048 3 0 no 0.396 0 0
1 27 GLN QB 43 no 96.7 86.7 0.750 0.865 0.115 4 2 no 0.992 0 2
1 27 GLN QG 68 no 30.0 47.5 0.050 0.105 0.055 2 0 no 0.442 0 0
1 28 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 28 LEU QD 49 no 100.0 99.8 3.847 3.855 0.009 3 0 no 0.124 0 0
1 29 TYR QB 7 yes 100.0 95.4 0.626 0.657 0.030 12 0 no 0.457 0 0
1 30 LYS QD 96 no 83.3 81.7 1.471 1.801 0.330 1 1 yes 1.447 2 3
1 30 LYS QG 92 no 13.3 89.0 0.001 0.001 0.000 1 0 no 0.044 0 0
1 31 LYS QB 15 yes 100.0 90.2 0.370 0.411 0.040 8 0 no 0.224 0 0
1 31 LYS QG 67 yes 100.0 100.0 0.176 0.176 0.000 2 0 no 0.000 0 0
1 32 VAL QG 2 no 53.3 49.7 1.490 2.996 1.507 24 0 yes 1.392 6 71
1 33 SER QB 11 no 3.3 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 37 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASN QB 21 no 100.0 100.0 0.021 0.021 0.000 8 3 no 0.303 0 0
1 38 ASN QD 29 no 40.0 16.5 0.020 0.119 0.099 6 3 no 0.718 0 3
1 39 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 GLU QB 66 no 96.7 96.4 1.062 1.101 0.039 2 0 no 0.569 0 1
1 43 GLY QA 14 no 100.0 99.8 1.592 1.595 0.002 8 0 no 0.221 0 0
1 44 LYS QB 22 no 63.3 30.8 0.303 0.983 0.680 7 0 yes 1.697 7 29
1 44 LYS QG 90 no 20.0 64.7 0.014 0.021 0.008 1 0 no 0.290 0 0
1 45 ILE QG 65 no 96.7 94.0 0.006 0.007 0.000 2 0 no 0.179 0 0
1 47 GLY QA 24 no 86.7 98.2 0.682 0.694 0.012 7 2 no 0.147 0 0
1 48 MET QB 48 no 96.7 91.1 0.066 0.072 0.006 3 0 no 0.328 0 0
1 48 MET QG 64 no 60.0 80.6 0.290 0.360 0.070 2 0 no 0.515 0 1
1 50 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 50 LEU QD 12 yes 100.0 99.9 1.360 1.362 0.002 9 4 no 0.139 0 0
1 51 ASP QB 89 yes 90.0 62.3 0.108 0.173 0.065 1 0 no 0.821 0 3
1 52 LEU QB 55 yes 100.0 100.0 0.217 0.217 0.000 3 1 no 0.000 0 0
1 52 LEU QD 13 no 100.0 57.7 0.857 1.484 0.627 8 0 yes 1.477 9 17
1 55 GLN QB 88 no 70.0 56.6 0.109 0.193 0.084 1 0 no 0.534 0 9
1 55 GLN QG 33 no 96.7 75.7 0.000 0.000 0.000 5 0 no 0.039 0 0
1 56 GLU QB 39 no 36.7 99.3 0.004 0.004 0.000 4 0 no 0.030 0 0
1 56 GLU QG 87 no 60.0 92.1 0.033 0.036 0.003 1 0 no 0.179 0 0
1 57 VAL QG 10 no 100.0 93.2 0.169 0.181 0.012 9 0 no 0.113 0 0
1 58 PHE QB 19 no 100.0 92.4 1.697 1.836 0.139 8 1 no 0.488 0 0
1 60 LEU QB 25 no 90.0 51.4 0.013 0.025 0.012 7 4 no 0.000 0 0
1 60 LEU QD 1 yes 93.3 80.7 3.654 4.528 0.874 26 6 yes 1.614 6 26
1 61 LEU QB 18 no 100.0 100.0 0.078 0.078 0.000 8 1 no 0.000 0 0
1 61 LEU QD 3 no 100.0 91.0 2.162 2.375 0.213 18 4 yes 1.314 1 2
1 62 GLU QG 47 no 26.7 32.4 0.020 0.061 0.041 3 0 no 0.830 0 2
1 63 SER QB 23 no 60.0 50.4 0.262 0.519 0.258 7 2 no 0.148 0 0
1 64 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QB 32 no 76.7 31.7 0.016 0.050 0.034 5 0 no 0.371 0 0
1 66 LEU QB 27 no 100.0 100.0 1.375 1.376 0.001 6 2 no 0.194 0 0
1 66 LEU QD 8 no 100.0 94.8 4.746 5.006 0.260 10 3 yes 1.250 3 6
1 67 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 68 GLU QB 37 no 46.7 0.6 0.003 0.447 0.444 4 0 no 0.587 0 7
1 68 GLU QG 46 no 53.3 1.6 0.008 0.483 0.475 3 0 yes 1.597 7 12
1 69 GLN QB 31 no 50.0 13.5 0.112 0.831 0.718 5 0 yes 1.750 10 14
1 70 HIS QB 36 no 100.0 100.0 0.301 0.301 0.000 4 0 no 0.000 0 0
1 71 TYR QB 5 yes 100.0 73.3 1.400 1.909 0.509 14 0 yes 0.925 0 27
1 72 LYS QB 35 no 93.3 55.3 0.003 0.006 0.003 4 0 no 0.202 0 0
1 72 LYS QD 63 no 46.7 57.0 0.105 0.184 0.079 2 0 no 0.884 0 5
1 72 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 GLU QB 85 yes 100.0 100.0 0.384 0.384 0.000 1 0 no 0.000 0 0
1 73 GLU QG 62 no 66.7 90.6 0.199 0.219 0.021 2 0 no 0.422 0 0
1 75 SER QB 26 no 90.0 92.7 0.355 0.382 0.028 6 0 no 0.571 0 1
1 78 TYR QB 6 no 60.0 83.9 2.447 2.917 0.470 12 0 yes 1.239 7 13
1 79 GLU QB 84 yes 90.0 86.6 0.390 0.450 0.060 1 0 no 0.782 0 3
1 79 GLU QG 83 yes 90.0 97.8 0.237 0.242 0.005 1 0 no 0.363 0 0
1 80 SER QB 61 no 76.7 79.6 0.337 0.423 0.086 2 0 no 0.824 0 5
1 81 PHE QB 82 no 96.7 96.8 0.530 0.548 0.018 1 0 no 0.727 0 1
1 82 LYS QB 30 no 66.7 19.5 0.108 0.555 0.447 5 0 yes 1.307 5 15
1 82 LYS QG 60 no 60.0 31.3 0.035 0.113 0.078 2 0 no 0.696 0 4
1 83 LYS QB 59 no 100.0 99.9 0.877 0.878 0.001 2 0 no 0.141 0 0
1 83 LYS QG 58 no 73.3 85.5 1.043 1.220 0.177 2 0 yes 1.278 2 6
1 84 GLU QB 81 no 86.7 61.8 0.202 0.327 0.125 1 0 yes 1.126 3 3
1 84 GLU QG 57 no 50.0 99.5 0.003 0.003 0.000 2 0 no 0.023 0 0
1 85 GLN QB 45 no 56.7 37.0 0.085 0.229 0.144 3 0 no 0.669 0 12
1 86 GLU QB 80 no 36.7 10.2 0.014 0.141 0.126 1 0 no 0.593 0 8
1 86 GLU QG 56 no 30.0 41.2 0.025 0.060 0.035 2 0 no 0.712 0 2
1 87 GLN QB 79 no 53.3 64.0 0.070 0.109 0.039 1 0 no 0.650 0 3
1 88 GLN QB 44 no 56.7 22.9 0.004 0.016 0.012 3 0 no 0.390 0 0
1 88 GLN QG 78 no 96.7 88.8 0.052 0.058 0.007 1 0 no 0.428 0 0
stop_
save_
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