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 |
|
|
419686 |
2edb   |
11099 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2edb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_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 0.125
_Stereo_assign_list.Total_e_high_states 651.086
_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 9 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 10 ASN QB 129 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.145 0 0
1 11 ASP QB 116 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 12 LEU QB 31 no 100.0 100.0 2.409 2.409 0.000 21 4 no 0.035 0 0
1 12 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.042 0 0
1 13 ASP QB 21 no 100.0 100.0 3.970 3.971 0.000 24 6 no 0.035 0 0
1 14 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.024 0 0
1 15 SER QB 102 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.195 0 0
1 16 GLN QB 65 no 100.0 100.0 4.362 4.362 0.000 15 5 no 0.040 0 0
1 16 GLN QE 66 no 100.0 100.0 1.323 1.323 0.000 15 10 no 0.000 0 0
1 17 VAL QG 11 no 100.0 100.0 34.847 34.848 0.000 35 11 no 0.035 0 0
1 18 PRO QB 77 no 100.0 100.0 3.692 3.693 0.000 13 6 no 0.080 0 0
1 18 PRO QD 13 no 100.0 100.0 6.710 6.710 0.000 30 10 no 0.030 0 0
1 18 PRO QG 29 no 100.0 100.0 5.498 5.499 0.000 22 8 no 0.020 0 0
1 19 ASP QB 55 no 100.0 99.9 9.902 9.907 0.005 17 8 no 0.089 0 0
1 20 GLN QB 20 no 100.0 99.9 4.120 4.125 0.005 25 19 no 0.089 0 0
1 20 GLN QE 22 no 100.0 99.5 1.003 1.008 0.005 24 13 no 0.102 0 0
1 20 GLN QG 23 no 100.0 100.0 3.526 3.528 0.002 24 18 no 0.125 0 0
1 21 PRO QB 60 no 100.0 100.0 1.566 1.566 0.000 16 7 no 0.034 0 0
1 21 PRO QD 15 no 100.0 99.8 4.629 4.638 0.009 29 18 no 0.227 0 0
1 21 PRO QG 89 no 100.0 100.0 1.815 1.816 0.001 11 7 no 0.112 0 0
1 22 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 23 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.037 0 0
1 24 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 24 LEU QD 3 no 100.0 100.0 73.675 73.676 0.001 56 27 no 0.073 0 0
1 25 HIS QB 86 no 100.0 100.0 0.795 0.795 0.000 11 1 no 0.031 0 0
1 26 VAL QG 8 no 100.0 100.0 25.372 25.373 0.000 44 18 no 0.038 0 0
1 27 ARG QB 36 no 100.0 99.7 2.367 2.375 0.008 20 8 no 0.135 0 0
1 27 ARG QG 58 no 100.0 99.9 0.824 0.825 0.001 16 5 no 0.067 0 0
1 28 PRO QB 62 no 100.0 100.0 2.541 2.541 0.000 15 1 no 0.000 0 0
1 28 PRO QD 30 no 100.0 100.0 4.115 4.115 0.000 22 10 no 0.013 0 0
1 28 PRO QG 53 no 100.0 100.0 3.609 3.609 0.000 17 1 no 0.031 0 0
1 29 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLN QE 50 no 100.0 100.0 2.695 2.695 0.000 18 7 no 0.000 0 0
1 31 ASN QB 75 no 100.0 100.0 1.324 1.324 0.000 13 2 no 0.028 0 0
1 31 ASN QD 28 no 100.0 100.0 3.305 3.305 0.000 22 5 no 0.016 0 0
1 33 ILE QG 107 no 100.0 100.0 2.177 2.177 0.000 8 2 no 0.011 0 0
1 34 ILE QG 41 no 100.0 100.0 0.989 0.990 0.000 19 6 no 0.025 0 0
1 35 MET QB 9 no 100.0 99.9 7.090 7.100 0.010 37 8 no 0.118 0 0
1 35 MET QG 10 no 100.0 100.0 5.101 5.101 0.000 36 7 no 0.029 0 0
1 37 TRP QB 34 no 100.0 100.0 1.992 1.993 0.001 21 9 no 0.044 0 0
1 39 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 PRO QD 111 no 100.0 99.9 1.191 1.192 0.002 7 0 no 0.110 0 0
1 39 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QB 118 no 100.0 100.0 1.430 1.430 0.000 6 2 no 0.023 0 0
1 40 PRO QD 88 no 100.0 100.0 1.808 1.808 0.000 11 5 no 0.021 0 0
1 40 PRO QG 71 no 100.0 100.0 4.686 4.686 0.000 14 6 no 0.038 0 0
1 41 LEU QB 87 no 100.0 100.0 2.060 2.061 0.000 11 3 no 0.036 0 0
1 41 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 42 ASN QB 51 no 100.0 100.0 4.255 4.256 0.000 18 9 no 0.036 0 0
1 42 ASN QD 56 no 100.0 100.0 1.701 1.701 0.000 17 10 no 0.003 0 0
1 43 PRO QB 112 no 100.0 100.0 1.326 1.326 0.000 7 2 no 0.000 0 0
1 43 PRO QD 78 no 100.0 100.0 1.115 1.115 0.000 13 8 no 0.011 0 0
1 43 PRO QG 121 no 100.0 100.0 1.087 1.087 0.000 6 4 no 0.029 0 0
1 44 ASN QB 59 no 100.0 100.0 1.279 1.279 0.000 16 7 no 0.012 0 0
1 44 ASN QD 37 no 100.0 100.0 1.328 1.329 0.000 20 12 no 0.029 0 0
1 45 ILE QG 14 no 100.0 100.0 7.448 7.451 0.003 30 15 no 0.090 0 0
1 46 VAL QG 109 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 47 VAL QG 5 no 100.0 100.0 47.827 47.828 0.001 50 21 no 0.038 0 0
1 48 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QD 101 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.176 0 0
1 48 ARG QG 24 no 100.0 100.0 1.540 1.540 0.000 23 5 no 0.007 0 0
1 49 GLY QA 48 no 100.0 100.0 0.314 0.314 0.000 18 4 no 0.005 0 0
1 50 TYR QB 64 no 100.0 100.0 3.813 3.813 0.000 15 4 no 0.017 0 0
1 51 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ILE QG 40 no 100.0 100.0 5.540 5.540 0.000 19 6 no 0.055 0 0
1 53 GLY QA 61 no 100.0 100.0 0.836 0.836 0.000 15 0 no 0.027 0 0
1 54 TYR QB 18 no 100.0 100.0 3.242 3.242 0.000 27 5 no 0.038 0 0
1 55 GLY QA 45 no 100.0 99.9 1.870 1.872 0.002 18 0 no 0.066 0 0
1 56 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.038 0 0
1 57 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.011 0 0
1 58 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.013 0 0
1 59 PRO QB 19 no 100.0 100.0 5.543 5.545 0.003 27 8 no 0.082 0 0
1 59 PRO QD 39 no 100.0 100.0 2.322 2.322 0.000 19 6 no 0.011 0 0
1 59 PRO QG 49 no 100.0 100.0 2.468 2.469 0.001 18 6 no 0.053 0 0
1 60 TYR QB 114 no 100.0 100.0 2.070 2.070 0.000 6 0 no 0.017 0 0
1 62 GLU QB 67 no 100.0 100.0 2.817 2.817 0.001 14 0 no 0.062 0 0
1 64 VAL QG 79 no 0.0 0.0 0.000 0.006 0.006 12 0 no 0.111 0 0
1 65 ARG QB 120 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.026 0 0
1 65 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 66 VAL QG 7 no 100.0 100.0 32.460 32.462 0.002 47 17 no 0.073 0 0
1 67 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 68 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 69 LYS QG 69 no 5.0 0.0 0.000 0.008 0.008 14 4 no 0.245 0 0
1 70 GLN QB 35 no 100.0 100.0 1.785 1.785 0.001 20 7 no 0.045 0 0
1 70 GLN QE 16 no 100.0 99.9 6.383 6.387 0.004 28 11 no 0.158 0 0
1 70 GLN QG 33 no 100.0 100.0 1.660 1.661 0.000 21 6 no 0.038 0 0
1 71 ARG QB 103 no 100.0 99.9 2.236 2.239 0.003 8 1 no 0.164 0 0
1 71 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 72 TYR QB 76 no 100.0 100.0 3.991 3.991 0.000 13 3 no 0.013 0 0
1 73 TYR QB 32 no 100.0 100.0 6.849 6.849 0.000 21 5 no 0.029 0 0
1 74 SER QB 26 no 100.0 100.0 2.640 2.640 0.000 23 8 no 0.040 0 0
1 75 ILE QG 74 no 100.0 100.0 1.304 1.304 0.000 13 0 no 0.000 0 0
1 76 GLU QB 85 no 100.0 100.0 1.195 1.195 0.000 11 0 no 0.034 0 0
1 76 GLU QG 47 no 100.0 100.0 0.657 0.657 0.000 18 4 no 0.006 0 0
1 77 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 78 LEU QB 57 no 100.0 100.0 1.421 1.421 0.000 16 5 no 0.000 0 0
1 78 LEU QD 4 no 100.0 100.0 36.690 36.690 0.001 50 7 no 0.070 0 0
1 79 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QG 99 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.199 0 0
1 80 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.041 0 0
1 81 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 83 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 TYR QB 38 no 100.0 100.0 0.839 0.839 0.000 19 3 no 0.029 0 0
1 85 VAL QG 2 no 100.0 100.0 57.554 57.557 0.002 56 20 no 0.082 0 0
1 86 ILE QG 25 no 100.0 100.0 3.143 3.143 0.000 23 6 no 0.000 0 0
1 87 SER QB 72 no 0.0 0.0 0.000 0.003 0.003 14 8 no 0.111 0 0
1 88 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 LEU QD 1 no 100.0 100.0 73.834 73.836 0.002 65 28 no 0.095 0 0
1 89 LYS QB 63 no 100.0 100.0 1.951 1.951 0.000 15 2 no 0.030 0 0
1 89 LYS QG 46 no 100.0 100.0 0.788 0.788 0.000 18 2 no 0.033 0 0
1 91 PHE QB 54 no 100.0 100.0 2.786 2.786 0.000 17 5 no 0.002 0 0
1 92 ASN QB 27 no 100.0 100.0 1.174 1.174 0.000 23 9 no 0.033 0 0
1 92 ASN QD 12 no 100.0 100.0 1.354 1.354 0.000 32 13 no 0.026 0 0
1 93 ASN QB 68 no 100.0 100.0 0.757 0.757 0.000 14 3 no 0.025 0 0
1 93 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 95 GLY QA 70 no 100.0 100.0 2.008 2.008 0.000 14 6 no 0.020 0 0
1 96 GLU QB 95 no 100.0 100.0 3.394 3.394 0.000 10 6 no 0.017 0 0
1 96 GLU QG 43 no 100.0 100.0 2.091 2.092 0.000 19 7 no 0.025 0 0
1 97 GLY QA 44 no 100.0 100.0 3.088 3.088 0.000 19 8 no 0.036 0 0
1 98 VAL QG 84 no 100.0 0.0 0.000 0.005 0.005 12 10 no 0.227 0 0
1 99 PRO QB 90 no 100.0 100.0 3.729 3.729 0.000 10 0 no 0.027 0 0
1 99 PRO QG 91 no 100.0 99.1 0.315 0.318 0.003 10 1 no 0.175 0 0
1 100 LEU QB 17 no 100.0 100.0 5.607 5.608 0.001 28 20 no 0.088 0 0
1 100 LEU QD 6 no 100.0 100.0 41.655 41.657 0.002 50 29 no 0.112 0 0
1 101 TYR QB 104 no 100.0 100.0 2.375 2.375 0.000 8 2 no 0.028 0 0
1 102 GLU QB 42 no 100.0 100.0 2.617 2.617 0.000 19 7 no 0.000 0 0
1 102 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.083 0 0
1 103 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.028 0 0
1 107 ARG QB 73 no 100.0 100.0 2.370 2.370 0.000 13 0 no 0.000 0 0
1 109 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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