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 |
|
|
438452 |
2k4v   |
15810 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 5.7
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 5.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.460
_Stereo_assign_list.Total_e_high_states 488.367
_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 1 GLN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 5 PHE QB 50 no 100.0 99.7 0.403 0.405 0.001 10 4 no 0.161 0 0
1 5 PHE QD 56 no 100.0 100.0 15.696 15.697 0.000 9 4 no 0.083 0 0
1 5 PHE QE 49 no 100.0 100.0 10.151 10.153 0.002 10 4 no 0.123 0 0
1 6 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 7 PRO QD 74 no 100.0 100.0 1.389 1.389 0.001 7 1 no 0.068 0 0
1 7 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 34 no 75.0 100.0 0.175 0.175 0.000 12 5 no 0.000 0 0
1 10 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.038 0 0
1 11 HIS QB 111 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.302 0 0
1 12 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 13 VAL QG 60 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.276 0 0
1 14 SER QB 43 no 95.0 0.0 0.000 0.022 0.022 10 0 no 0.385 0 0
1 15 LEU QB 72 no 100.0 0.0 0.000 0.002 0.002 8 8 no 0.115 0 0
1 15 LEU QD 71 no 0.0 0.0 0.000 0.012 0.012 8 4 no 0.258 0 0
1 16 PRO QB 91 no 100.0 99.5 2.175 2.186 0.011 6 2 no 0.214 0 0
1 16 PRO QD 94 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.115 0 0
1 17 GLY QA 139 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.083 0 0
1 20 GLN QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLN QE 109 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
1 21 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 59 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.427 0 0
1 23 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QB 24 no 100.0 99.2 1.252 1.262 0.010 13 0 no 0.228 0 0
1 24 ASN QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 25 ILE QG 7 no 100.0 98.6 0.746 0.756 0.010 19 3 no 0.229 0 0
1 26 HIS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 25 no 100.0 100.0 0.422 0.422 0.000 13 2 no 0.035 0 0
1 28 ARG QB 33 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.276 0 0
1 28 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 TYR QB 14 no 100.0 84.8 1.250 1.474 0.224 16 6 no 0.065 0 0
1 29 TYR QD 73 yes 100.0 100.0 5.559 5.559 0.000 7 1 no 0.013 0 0
1 29 TYR QE 97 yes 100.0 100.0 4.386 4.386 0.000 5 0 no 0.000 0 0
1 30 GLU QB 55 no 100.0 100.0 0.416 0.416 0.000 9 4 no 0.008 0 0
1 30 GLU QG 53 no 100.0 99.9 0.399 0.399 0.000 9 2 no 0.049 0 0
1 31 VAL QG 29 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.119 0 0
1 32 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 32 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 ARG QG 87 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 33 GLN QB 28 no 100.0 99.6 3.432 3.446 0.014 12 0 no 0.192 0 0
1 33 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ASN QB 20 no 100.0 98.6 1.804 1.828 0.025 15 5 no 0.278 0 0
1 34 ASN QD 65 no 100.0 0.0 0.000 0.023 0.023 8 2 no 0.250 0 0
1 37 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 38 GLY QA 38 no 100.0 99.5 0.189 0.190 0.001 11 0 no 0.139 0 0
1 40 TYR QD 9 no 100.0 100.0 53.242 53.255 0.013 18 4 no 0.256 0 0
1 40 TYR QE 5 no 100.0 100.0 56.160 56.161 0.001 22 8 no 0.076 0 0
1 41 VAL QG 1 no 100.0 99.7 12.775 12.818 0.043 37 9 no 0.050 0 0
1 42 HIS QB 16 no 100.0 100.0 3.779 3.779 0.000 16 9 no 0.049 0 0
1 43 PHE QB 8 no 100.0 99.9 1.358 1.359 0.002 19 5 no 0.109 0 0
1 43 PHE QD 2 no 95.0 81.3 57.289 70.502 13.213 25 11 yes 3.317 14 19
1 43 PHE QE 12 no 95.0 94.1 14.744 15.663 0.919 17 8 yes 2.233 5 8
1 44 ASP QB 93 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.276 0 0
1 45 MET QB 10 no 100.0 100.0 0.380 0.380 0.000 18 5 no 0.000 0 0
1 45 MET QG 13 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.079 0 0
1 46 ASP QB 32 no 55.0 95.9 0.043 0.044 0.002 12 4 no 0.191 0 0
1 47 GLY QA 39 no 80.0 98.6 0.389 0.394 0.005 11 1 no 0.159 0 0
1 48 GLU QB 54 no 100.0 96.8 0.752 0.776 0.025 9 3 no 0.268 0 0
1 48 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 50 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 40 no 75.0 100.0 0.256 0.256 0.000 11 3 no 0.034 0 0
1 53 PRO QB 96 no 100.0 100.0 0.454 0.454 0.000 5 0 no 0.000 0 0
1 53 PRO QD 51 no 75.0 97.1 0.088 0.091 0.003 9 0 no 0.190 0 0
1 53 PRO QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PHE QD 23 no 100.0 100.0 25.189 25.189 0.000 14 2 no 0.000 0 0
1 54 PHE QE 6 no 100.0 100.0 31.531 31.531 0.000 20 7 no 0.062 0 0
1 55 SER QB 47 no 0.0 0.0 0.000 0.009 0.009 10 4 no 0.277 0 0
1 57 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 70 no 100.0 100.0 0.754 0.754 0.000 8 4 no 0.000 0 0
1 58 PHE QD 4 yes 100.0 99.4 48.145 48.440 0.295 24 8 no 0.109 0 0
1 58 PHE QE 3 yes 100.0 99.9 52.809 52.854 0.045 25 13 no 0.256 0 0
1 59 GLU QG 19 no 45.0 15.9 0.069 0.436 0.367 15 5 no 0.256 0 0
1 60 LEU QB 15 no 100.0 44.2 0.458 1.038 0.580 16 8 no 0.073 0 0
1 60 LEU QD 35 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.121 0 0
1 61 PRO QB 37 no 100.0 99.1 0.982 0.991 0.009 11 0 no 0.128 0 0
1 61 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 PRO QG 84 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 62 ARG QB 21 no 100.0 99.5 0.686 0.689 0.003 15 6 no 0.155 0 0
1 62 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.056 0 0
1 62 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ASP QB 82 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.120 0 0
1 66 PHE QB 75 no 40.0 14.0 0.678 4.842 4.164 7 4 yes 2.978 14 14
1 66 PHE QD 62 yes 95.0 95.2 5.783 6.076 0.293 8 1 yes 1.797 2 2
1 66 PHE QE 113 yes 95.0 98.0 2.758 2.813 0.055 4 1 no 0.963 0 1
1 67 ASN QB 11 no 100.0 99.9 2.238 2.241 0.003 18 6 no 0.121 0 0
1 67 ASN QD 90 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.111 0 0
1 68 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 PHE QD 18 no 100.0 97.5 21.809 22.356 0.548 15 3 no 0.256 0 0
1 68 PHE QE 140 no 100.0 100.0 3.528 3.528 0.000 1 0 no 0.000 0 0
1 71 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QB 17 no 100.0 100.0 0.351 0.351 0.000 15 2 no 0.000 0 0
1 74 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.044 0 0
1 74 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 77 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
1 78 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 LYS QD 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 78 LYS QE 68 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.186 0 0
1 78 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 HIS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 80 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QD 58 no 0.0 0.0 0.000 0.016 0.016 8 0 no 0.363 0 0
1 88 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 VAL QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 TYR QD 95 yes 85.0 69.5 1.444 2.077 0.633 5 0 yes 1.908 3 8
1 95 TYR QE 120 yes 90.0 95.2 0.149 0.156 0.007 2 0 no 0.320 0 0
1 99 PHE QB 80 no 100.0 100.0 0.393 0.393 0.000 6 0 no 0.000 0 0
1 99 PHE QD 57 no 65.0 59.0 2.605 4.418 1.813 8 0 yes 2.264 11 20
1 99 PHE QE 138 no 65.0 25.0 1.309 5.242 3.933 2 2 yes 2.598 8 13
1 101 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 ILE QG 52 no 35.0 100.0 0.011 0.011 0.000 9 1 no 0.000 0 0
1 103 ARG QD 27 no 90.0 17.0 0.004 0.026 0.021 12 0 no 0.258 0 0
1 103 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 105 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 LEU QB 22 no 100.0 100.0 2.120 2.120 0.000 14 2 no 0.062 0 0
1 106 LEU QD 31 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.137 0 0
1 107 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 109 HIS QB 41 no 100.0 99.1 0.791 0.798 0.007 11 4 no 0.189 0 0
1 110 PRO QD 92 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.080 0 0
1 112 GLU QB 117 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.121 0 0
1 113 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 PRO QD 67 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.121 0 0
1 114 VAL QG 63 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.188 0 0
1 115 ASP QB 89 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.180 0 0
1 116 LEU QB 26 no 100.0 99.9 1.745 1.747 0.002 13 6 no 0.188 0 0
1 116 LEU QD 45 no 100.0 100.0 0.728 0.728 0.000 10 4 no 0.000 0 0
1 117 GLU QB 100 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.165 0 0
1 118 ARG QB 30 no 55.0 98.9 0.290 0.293 0.003 12 2 no 0.180 0 0
1 119 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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