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 |
|
|
476849 |
2kop   |
16525 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kop
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 6.4
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 12.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.555
_Stereo_assign_list.Total_e_high_states 215.360
_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 GLN QB 39 no 100.0 68.3 0.742 1.086 0.344 50 39 yes 1.211 3 7
1 4 GLN QE 71 yes 100.0 99.0 0.369 0.372 0.004 28 20 no 0.129 0 0
1 4 GLN QG 65 no 95.0 77.4 0.352 0.455 0.103 34 25 no 0.159 0 0
1 5 GLU QB 86 no 95.0 82.1 0.007 0.009 0.002 18 9 no 0.181 0 0
1 5 GLU QG 89 no 40.0 31.9 0.041 0.129 0.088 14 9 no 0.908 0 1
1 6 GLU QB 64 no 85.0 90.2 0.295 0.327 0.032 34 20 no 0.436 0 0
1 6 GLU QG 92 no 80.0 82.2 0.023 0.028 0.005 6 2 no 0.510 0 1
1 7 ILE QG 11 no 100.0 97.2 2.207 2.271 0.064 74 30 no 0.050 0 0
1 8 VAL QG 7 no 100.0 97.8 6.807 6.961 0.155 84 49 no 0.207 0 0
1 10 GLY QA 10 no 90.0 77.3 0.157 0.203 0.046 77 39 no 0.404 0 0
1 11 LEU QB 24 yes 100.0 98.8 0.388 0.393 0.005 60 29 no 0.115 0 0
1 11 LEU QD 20 no 100.0 100.0 8.116 8.119 0.003 64 42 no 0.181 0 0
1 13 GLU QB 84 yes 100.0 99.8 0.980 0.981 0.002 21 13 no 0.137 0 0
1 13 GLU QG 49 no 95.0 94.2 0.224 0.238 0.014 45 34 no 0.019 0 0
1 14 ILE QG 14 no 100.0 93.9 0.414 0.441 0.027 68 40 no 0.202 0 0
1 15 VAL QG 2 no 100.0 99.5 9.824 9.874 0.050 99 58 no 0.490 0 0
1 16 ASN QB 16 no 100.0 97.9 1.597 1.631 0.034 66 44 no 0.232 0 0
1 16 ASN QD 15 no 100.0 74.8 5.676 7.586 1.910 67 38 yes 1.823 11 17
1 17 GLU QB 56 no 100.0 100.0 0.329 0.329 0.000 38 29 no 0.017 0 0
1 17 GLU QG 63 no 55.0 46.6 0.829 1.781 0.952 35 29 yes 1.195 9 11
1 18 ILE QG 29 no 100.0 99.1 0.912 0.920 0.008 56 28 no 0.107 0 0
1 20 GLY QA 61 no 100.0 43.3 0.004 0.009 0.005 35 17 no 0.150 0 0
1 21 ILE QG 96 no 95.0 100.0 0.299 0.299 0.000 5 2 no 0.000 0 0
1 22 PRO QB 59 no 100.0 98.6 2.876 2.916 0.041 36 22 no 0.315 0 0
1 22 PRO QD 34 no 100.0 97.8 0.826 0.845 0.019 53 35 no 0.227 0 0
1 22 PRO QG 57 no 45.0 30.7 0.072 0.233 0.161 38 30 no 0.000 0 0
1 24 GLU QB 82 no 55.0 11.8 0.080 0.681 0.600 22 18 no 0.990 0 16
1 24 GLU QG 107 no 35.0 29.1 0.034 0.115 0.082 1 0 no 0.765 0 3
1 25 ASP QB 30 no 75.0 88.8 0.490 0.552 0.062 56 43 no 0.461 0 0
1 26 VAL QG 6 no 100.0 99.0 7.905 7.983 0.078 88 59 no 0.461 0 0
1 27 LYS QB 60 no 95.0 98.2 0.727 0.740 0.013 36 24 no 0.375 0 0
1 27 LYS QD 87 no 85.0 8.4 0.015 0.176 0.161 17 10 no 0.954 0 4
1 27 LYS QE 103 no 75.0 7.3 0.006 0.081 0.075 3 3 no 0.501 0 1
1 27 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 LEU QB 46 no 95.0 90.1 0.026 0.029 0.003 46 32 no 0.042 0 0
1 28 LEU QD 40 no 65.0 32.2 0.034 0.106 0.072 48 34 no 0.466 0 0
1 29 ASP QB 81 yes 80.0 32.2 0.162 0.503 0.341 22 14 no 0.461 0 0
1 30 LYS QB 22 no 100.0 92.5 5.405 5.841 0.436 62 43 no 0.375 0 0
1 30 LYS QD 55 no 100.0 95.3 0.805 0.845 0.040 38 26 no 0.568 0 2
1 30 LYS QE 75 no 60.0 0.9 0.001 0.083 0.082 24 19 no 0.501 0 1
1 30 LYS QG 23 no 100.0 92.3 3.142 3.406 0.263 61 40 no 0.108 0 0
1 31 SER QB 50 no 95.0 89.0 0.553 0.621 0.068 44 19 no 0.664 0 1
1 32 PHE QB 93 no 55.0 98.8 0.008 0.008 0.000 6 4 no 0.045 0 0
1 34 ASP QB 66 no 80.0 42.8 0.124 0.290 0.166 32 14 no 0.858 0 6
1 35 ASP QB 17 no 100.0 92.3 1.115 1.208 0.093 66 50 no 0.501 0 1
1 36 LEU QB 13 no 100.0 80.6 2.124 2.633 0.510 73 37 no 0.321 0 0
1 36 LEU QD 5 no 100.0 97.8 14.791 15.126 0.335 90 53 no 0.200 0 0
1 37 ASP QB 69 yes 100.0 98.1 0.635 0.647 0.012 28 15 no 0.200 0 0
1 38 VAL QG 78 no 10.0 29.6 0.005 0.015 0.011 23 22 no 0.025 0 0
1 39 ASP QB 62 no 75.0 74.7 0.279 0.374 0.094 35 18 no 0.858 0 3
1 40 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 41 LEU QB 77 no 90.0 62.1 0.250 0.403 0.153 23 15 no 0.702 0 6
1 41 LEU QD 85 no 40.0 10.3 0.006 0.054 0.049 21 15 no 0.600 0 2
1 42 SER QB 28 no 95.0 94.0 1.015 1.079 0.064 56 26 no 0.600 0 2
1 43 MET QB 45 no 70.0 82.5 0.921 1.117 0.195 46 23 no 0.702 0 7
1 43 MET QG 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 VAL QG 42 no 100.0 99.0 12.121 12.244 0.123 47 33 no 0.702 0 6
1 45 GLU QB 44 no 100.0 100.0 1.015 1.015 0.000 47 35 no 0.017 0 0
1 45 GLU QG 38 no 100.0 90.6 2.109 2.327 0.218 51 41 no 0.347 0 0
1 46 VAL QG 8 no 95.0 92.5 8.695 9.403 0.708 78 58 yes 2.473 3 3
1 47 VAL QG 27 no 95.0 96.5 7.750 8.030 0.280 59 47 yes 1.469 2 4
1 48 VAL QG 51 no 100.0 93.3 1.687 1.808 0.122 44 34 no 0.702 0 6
1 51 GLU QB 37 no 100.0 89.9 0.491 0.546 0.055 51 38 no 0.464 0 0
1 51 GLU QG 31 no 100.0 98.7 1.684 1.707 0.023 54 27 no 0.128 0 0
1 52 GLU QB 70 no 100.0 99.9 2.049 2.051 0.003 28 18 no 0.117 0 0
1 52 GLU QG 54 no 70.0 60.9 0.112 0.183 0.072 39 33 no 0.465 0 0
1 53 ARG QB 43 no 100.0 81.4 0.045 0.056 0.010 47 34 no 0.207 0 0
1 53 ARG QD 36 no 90.0 81.4 0.148 0.182 0.034 52 38 no 0.417 0 0
1 53 ARG QG 47 no 100.0 93.4 0.046 0.049 0.003 46 38 no 0.000 0 0
1 54 PHE QB 19 no 100.0 63.5 0.203 0.319 0.116 64 40 no 0.858 0 3
1 55 ASP QB 76 no 65.0 83.1 1.746 2.101 0.355 23 10 yes 1.130 3 8
1 56 VAL QG 3 no 100.0 99.9 8.982 8.991 0.009 94 64 no 0.147 0 0
1 57 LYS QB 97 no 25.0 100.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 57 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 LYS QG 105 no 85.0 88.9 0.665 0.748 0.083 2 1 no 0.177 0 0
1 58 ILE QG 25 no 100.0 100.0 1.993 1.994 0.001 60 38 no 0.050 0 0
1 59 PRO QB 35 yes 100.0 95.2 0.712 0.748 0.036 52 35 no 0.315 0 0
1 59 PRO QD 48 no 95.0 63.4 0.150 0.236 0.086 45 24 yes 1.190 1 1
1 59 PRO QG 53 no 100.0 92.5 3.502 3.787 0.285 41 28 no 0.748 0 12
1 60 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 61 ASP QB 74 no 50.0 82.4 0.644 0.782 0.138 24 11 no 0.782 0 4
1 62 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 63 VAL QG 41 no 100.0 96.3 2.557 2.656 0.099 48 36 no 0.088 0 0
1 64 LYS QB 83 no 95.0 17.9 0.013 0.073 0.060 21 10 no 0.383 0 0
1 64 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 LYS QG 104 no 45.0 33.8 0.002 0.007 0.005 2 1 no 0.311 0 0
1 65 ASN QB 72 yes 75.0 34.0 0.202 0.596 0.393 28 21 yes 1.201 4 8
1 65 ASN QD 90 no 65.0 94.6 0.105 0.112 0.006 11 6 no 0.995 0 2
1 66 LEU QB 80 no 100.0 100.0 1.149 1.149 0.000 22 9 no 0.025 0 0
1 66 LEU QD 4 no 100.0 99.6 13.656 13.715 0.059 91 38 no 0.281 0 0
1 67 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 67 LYS QE 94 no 45.0 6.8 0.015 0.216 0.202 6 6 no 0.756 0 6
1 67 LYS QG 68 no 70.0 5.5 0.002 0.042 0.040 28 8 no 0.568 0 2
1 69 VAL QG 1 no 75.0 58.0 4.448 7.666 3.218 100 58 yes 2.315 17 45
1 70 GLY QA 26 no 100.0 99.8 7.154 7.171 0.017 59 24 no 0.274 0 0
1 71 ASP QB 33 no 40.0 56.1 0.290 0.517 0.227 53 27 no 0.957 0 14
1 74 LYS QB 58 no 70.0 67.6 1.432 2.118 0.685 36 19 yes 2.353 2 9
1 74 LYS QD 79 no 30.0 41.9 0.456 1.088 0.632 22 9 yes 1.842 9 12
1 74 LYS QG 91 no 70.0 99.6 0.106 0.107 0.000 8 6 no 0.052 0 0
1 75 TYR QB 88 no 100.0 82.3 0.086 0.105 0.019 16 9 no 0.183 0 0
1 76 ILE QG 12 no 100.0 99.9 2.862 2.865 0.003 74 53 no 0.092 0 0
1 77 LEU QB 18 no 80.0 74.0 1.495 2.020 0.526 64 28 yes 1.178 5 11
1 77 LEU QD 73 no 80.0 80.8 9.182 11.362 2.180 25 12 yes 2.119 11 24
1 78 ASP QB 67 no 75.0 75.0 0.686 0.914 0.229 30 14 yes 1.004 1 5
1 79 HIS QB 52 no 100.0 99.2 0.545 0.549 0.004 41 15 no 0.099 0 0
1 80 GLN QB 32 no 100.0 98.4 1.207 1.227 0.020 54 32 no 0.174 0 0
1 80 GLN QE 9 no 100.0 99.6 2.982 2.993 0.011 77 39 no 0.147 0 0
1 80 GLN QG 21 no 100.0 99.2 3.600 3.630 0.029 63 35 no 0.436 0 0
stop_
save_
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