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 |
|
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435906 |
2jzt   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jzt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.6
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 5.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 25.707
_Stereo_assign_list.Total_e_high_states 103.485
_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 11 TRP QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 12 GLN QB 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.156 0 0
1 12 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.033 0 0
1 13 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QD 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 13 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 14 LEU QD 26 no 65.0 100.0 0.590 0.590 0.000 10 0 no 0.000 0 0
1 15 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 15 LEU QD 10 no 55.0 99.9 0.168 0.168 0.000 19 6 no 0.033 0 0
1 19 TRP QB 67 no 100.0 99.9 0.315 0.315 0.000 6 4 no 0.050 0 0
1 20 GLN QB 42 no 100.0 0.0 0.000 0.029 0.029 8 0 no 0.230 0 0
1 20 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 21 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 21 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 22 VAL QG 5 no 90.0 100.0 0.669 0.669 0.000 28 4 no 0.019 0 0
1 23 GLU QB 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.123 0 0
1 23 GLU QG 29 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.289 0 0
1 27 VAL QG 6 no 100.0 100.0 0.945 0.946 0.000 27 4 no 0.069 0 0
1 28 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 88 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 30 TRP QB 36 no 95.0 100.0 0.011 0.011 0.000 9 4 no 0.000 0 0
1 31 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LYS QD 94 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.083 0 0
1 32 LYS QG 53 no 60.0 91.4 0.058 0.063 0.005 7 2 no 0.588 0 1
1 33 ARG QB 40 no 35.0 38.6 0.014 0.036 0.022 8 0 no 0.235 0 0
1 33 ARG QD 125 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 33 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 1 no 100.0 100.0 2.086 2.086 0.000 31 8 no 0.017 0 0
1 35 GLY QA 86 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.049 0 0
1 36 ASP QB 48 no 100.0 0.0 0.000 0.036 0.036 8 4 no 0.277 0 0
1 37 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 38 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 39 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 40 LEU QD 4 no 100.0 100.0 4.214 4.214 0.000 29 7 no 0.043 0 0
1 41 LEU QB 52 no 75.0 99.5 0.429 0.431 0.002 7 0 no 0.111 0 0
1 41 LEU QD 8 no 30.0 99.9 0.102 0.102 0.000 21 3 no 0.032 0 0
1 42 SER QB 85 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.253 0 0
1 55 PRO QB 61 no 100.0 17.3 0.000 0.000 0.000 6 2 no 0.043 0 0
1 55 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.027 0 0
1 56 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 57 MET QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 MET QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 45 no 85.0 97.6 1.644 1.685 0.041 8 2 no 0.239 0 0
1 60 GLU QG 44 no 100.0 0.0 0.000 0.043 0.043 8 2 no 0.239 0 0
1 61 LEU QB 25 no 100.0 94.9 0.386 0.407 0.021 10 0 no 0.231 0 0
1 61 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.043 0 0
1 62 LEU QB 32 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.139 0 0
1 62 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.026 0 0
1 63 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 47 no 0.0 0.0 0.000 0.008 0.008 8 4 no 0.222 0 0
1 64 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.043 0 0
1 65 PHE QB 20 yes 90.0 11.2 2.188 19.476 17.288 12 3 yes 2.597 4 5
1 65 PHE QD 70 no 100.0 0.0 0.000 0.006 0.006 5 0 no 0.129 0 0
1 66 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLN QB 31 no 10.0 0.2 0.000 0.008 0.008 10 6 no 0.058 0 0
1 67 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PHE QD 54 yes 90.0 93.6 2.448 2.616 0.168 7 3 yes 1.117 1 1
1 68 PHE QE 93 yes 90.0 93.9 25.862 27.540 1.678 4 2 yes 3.305 4 4
1 69 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 TRP QB 9 no 100.0 0.0 0.000 0.019 0.019 20 16 no 0.277 0 0
1 71 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 71 GLN QE 43 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.173 0 0
1 71 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 72 VAL QG 7 no 85.0 100.0 0.242 0.242 0.000 25 9 no 0.013 0 0
1 74 VAL QG 2 no 100.0 99.8 0.309 0.309 0.001 30 8 no 0.052 0 0
1 77 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QD 51 no 35.0 98.0 0.014 0.015 0.000 7 0 no 0.060 0 0
1 78 GLU QB 50 no 100.0 88.9 0.089 0.101 0.011 7 0 no 0.242 0 0
1 78 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QB 65 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.136 0 0
1 79 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.038 0 0
1 79 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 81 GLU QB 69 no 100.0 99.9 1.034 1.035 0.001 5 0 no 0.033 0 0
1 81 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 GLY QA 14 no 100.0 99.9 0.619 0.620 0.000 15 5 no 0.074 0 0
1 85 ASP QB 39 no 100.0 99.2 0.569 0.573 0.004 8 0 no 0.068 0 0
1 86 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ARG QD 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.149 0 0
1 86 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 87 PHE QD 18 yes 95.0 97.3 0.124 0.127 0.003 13 3 no 0.253 0 0
1 87 PHE QE 63 no 65.0 80.1 1.614 2.016 0.402 6 3 no 0.264 0 0
1 88 ASN QB 102 no 85.0 84.5 0.005 0.006 0.001 3 0 no 0.100 0 0
1 88 ASN QD 111 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.141 0 0
1 89 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.007 0 0
1 93 PRO QB 110 no 30.0 39.2 0.001 0.003 0.002 2 0 no 0.105 0 0
1 96 LEU QB 30 no 100.0 25.7 1.396 5.440 4.045 10 5 yes 1.845 1 2
1 96 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 97 VAL QG 19 no 100.0 100.0 0.414 0.414 0.000 12 0 no 0.016 0 0
1 98 PHE QB 27 no 100.0 100.0 1.463 1.463 0.000 10 2 no 0.000 0 0
1 98 PHE QD 35 yes 95.0 94.6 5.838 6.175 0.336 9 3 yes 1.409 1 2
1 98 PHE QE 15 yes 95.0 94.9 15.484 16.311 0.828 15 8 yes 2.906 4 5
1 100 ASP QB 56 no 0.0 0.0 0.000 0.028 0.028 6 0 no 0.300 0 0
1 101 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LYS QB 33 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.068 0 0
1 102 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.047 0 0
1 102 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 103 LEU QB 129 no 100.0 0.0 0.000 0.032 0.032 2 2 no 0.000 0 0
1 103 LEU QD 3 no 100.0 76.2 1.616 2.120 0.504 30 12 yes 1.356 5 7
1 104 ARG QB 38 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.162 0 0
1 104 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 34 no 60.0 95.3 0.082 0.086 0.004 9 0 no 0.112 0 0
1 107 LEU QD 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 113 TRP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 115 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QB 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.122 0 0
1 116 LEU QD 24 no 100.0 99.9 4.327 4.331 0.004 11 0 no 0.145 0 0
1 117 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 117 LEU QD 49 no 45.0 100.0 0.263 0.263 0.000 7 0 no 0.026 0 0
1 119 LEU QB 106 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 119 LEU QD 37 no 40.0 100.0 0.055 0.055 0.000 8 0 no 0.000 0 0
1 120 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 ARG QB 105 no 100.0 0.0 0.000 0.033 0.033 2 0 no 0.248 0 0
1 121 ARG QD 73 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.134 0 0
1 121 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 122 SER QB 104 no 100.0 0.0 0.000 0.034 0.034 2 0 no 0.370 0 0
1 123 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 16 no 30.0 99.3 0.095 0.096 0.001 14 0 no 0.086 0 0
1 125 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
stop_
save_
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