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 |
|
|
389086 |
1nei   |
5621 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nei
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 39.8
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 85.475
_Stereo_assign_list.Total_e_high_states 85.475
_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 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 1 MET QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LYS QB 21 no 47.4 0.0 0.000 1.254 1.254 20 4 yes 0.860 0 24
1 3 LYS QG 29 no 73.7 0.0 0.000 7.477 7.477 18 4 yes 1.546 63 76
1 6 TYR QB 15 no 100.0 0.0 0.000 2.797 2.797 22 8 yes 1.161 38 57
1 8 VAL QG 43 no 100.0 0.0 0.000 0.010 0.010 16 8 no 0.153 0 0
1 10 VAL QG 62 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.094 0 0
1 12 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.035 0 0
1 13 ASN QB 72 no 15.8 0.0 0.000 0.137 0.137 12 4 no 0.336 0 0
1 13 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.034 0 0
1 15 ASN QB 42 no 100.0 0.0 0.000 0.110 0.110 16 8 no 0.363 0 0
1 15 ASN QD 75 no 100.0 0.0 0.000 0.011 0.011 12 8 no 0.179 0 0
1 16 GLY QA 86 no 100.0 0.0 0.000 0.177 0.177 8 0 no 0.480 0 0
1 17 VAL QG 7 no 100.0 0.0 0.000 0.007 0.007 32 20 no 0.174 0 0
1 18 SER QB 85 no 100.0 0.0 0.000 0.112 0.112 8 0 no 0.407 0 0
1 19 VAL QG 52 no 100.0 0.0 0.000 0.006 0.006 14 4 no 0.201 0 0
1 20 ASP QB 23 no 100.0 0.0 0.000 1.030 1.030 20 8 yes 1.124 5 19
1 21 TYR QB 26 no 84.2 0.0 0.000 1.088 1.088 20 12 yes 1.075 17 19
1 22 GLU QB 71 no 100.0 0.0 0.000 2.067 2.067 12 4 yes 1.094 21 38
1 22 GLU QG 20 no 26.3 0.0 0.000 0.813 0.813 20 4 yes 0.869 0 19
1 24 GLU QB 79 no 100.0 0.0 0.000 1.789 1.789 10 0 yes 1.218 21 38
1 26 PRO QD 78 no 100.0 0.0 0.000 0.305 0.305 10 0 yes 0.587 0 19
1 26 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 27 MET QB 70 no 84.2 0.0 0.000 1.467 1.467 12 4 yes 1.024 2 38
1 27 MET QG 61 no 0.0 0.0 0.000 0.020 0.020 14 8 no 0.188 0 0
1 29 LEU QB 51 no 100.0 0.0 0.000 0.639 0.639 14 4 yes 0.739 0 20
1 29 LEU QD 34 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.049 0 0
1 30 LEU QB 60 no 42.1 0.0 0.000 1.989 1.989 14 8 yes 1.009 4 38
1 30 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 38 28 no 0.058 0 0
1 31 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 32 PRO QB 100 no 100.0 0.0 0.000 1.102 1.102 4 0 yes 1.070 19 19
1 32 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 32 PRO QG 91 no 100.0 0.0 0.000 0.013 0.013 6 4 no 0.137 0 0
1 33 GLU QG 88 no 89.5 0.0 0.000 0.891 0.891 6 0 yes 0.759 0 38
1 34 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 38 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 44 28 no 0.000 0 0
1 39 ILE QG 50 no 100.0 0.0 0.000 0.024 0.024 14 4 no 0.199 0 0
1 40 LYS QB 25 no 94.7 0.0 0.000 5.717 5.717 20 12 yes 1.501 20 82
1 40 LYS QD 11 no 5.3 0.0 0.000 4.194 4.194 24 12 yes 1.229 38 76
1 40 LYS QG 8 no 94.7 0.0 0.000 3.530 3.530 30 20 yes 1.311 19 57
1 41 ASP QB 40 no 100.0 0.0 0.000 1.428 1.428 16 8 yes 0.938 0 41
1 42 LEU QB 36 no 100.0 0.0 0.000 1.708 1.708 16 4 yes 1.337 18 22
1 42 LEU QD 33 no 100.0 0.0 0.000 0.023 0.023 18 12 no 0.213 0 0
1 43 VAL QG 84 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.086 0 0
1 44 ASN QB 59 no 21.1 0.0 0.000 0.702 0.702 14 8 yes 0.654 0 19
1 44 ASN QD 12 no 100.0 0.0 0.000 0.306 0.306 24 16 yes 0.549 0 19
1 46 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.024 0 0
1 49 TYR QB 48 no 100.0 0.0 0.000 0.324 0.324 14 4 yes 0.528 0 13
1 52 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QB 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.146 0 0
1 54 GLU QB 99 no 0.0 0.0 0.000 0.035 0.035 4 0 no 0.419 0 0
1 56 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 57 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TRP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
2 1 MET QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 1 MET QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 LYS QB 19 no 21.1 0.0 0.000 7.068 7.068 20 4 yes 1.941 38 57
2 3 LYS QG 27 no 100.0 0.0 0.000 1.172 1.172 18 4 yes 1.053 16 19
2 6 TYR QB 14 no 100.0 0.0 0.000 2.521 2.521 22 8 yes 1.132 38 51
2 8 VAL QG 39 no 100.0 0.0 0.000 0.017 0.017 16 8 no 0.176 0 0
2 10 VAL QG 58 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.100 0 0
2 12 ASN QD 68 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.261 0 0
2 13 ASN QB 67 no 84.2 0.0 0.000 0.145 0.145 12 4 no 0.403 0 0
2 13 ASN QD 47 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.050 0 0
2 15 ASN QB 38 no 0.0 0.0 0.000 0.129 0.129 16 8 no 0.375 0 0
2 15 ASN QD 74 no 100.0 0.0 0.000 0.027 0.027 12 8 no 0.311 0 0
2 16 GLY QA 83 no 100.0 0.0 0.000 0.158 0.158 8 0 no 0.465 0 0
2 17 VAL QG 6 no 100.0 0.0 0.000 0.011 0.011 32 20 no 0.160 0 0
2 18 SER QB 82 no 100.0 0.0 0.000 0.141 0.141 8 0 no 0.364 0 0
2 19 VAL QG 13 no 100.0 0.0 0.000 0.041 0.041 22 8 no 0.380 0 0
2 20 ASP QB 22 no 5.3 0.0 0.000 0.871 0.871 20 8 yes 0.933 0 19
2 21 TYR QB 16 no 21.1 0.0 0.000 1.036 1.036 22 12 yes 1.061 15 19
2 22 GLU QB 66 no 100.0 0.0 0.000 2.022 2.022 12 4 yes 1.065 24 38
2 22 GLU QG 18 no 0.0 0.0 0.000 0.803 0.803 20 4 yes 0.816 0 31
2 24 GLU QB 77 no 89.5 0.0 0.000 1.668 1.668 10 0 yes 1.211 13 38
2 26 PRO QD 63 no 100.0 0.0 0.000 0.235 0.235 12 0 no 0.517 0 5
2 26 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
2 27 MET QB 65 no 84.2 0.0 0.000 1.533 1.533 12 4 yes 1.026 2 38
2 27 MET QG 57 no 100.0 0.0 0.000 0.069 0.069 14 8 no 0.358 0 0
2 29 LEU QB 46 no 100.0 0.0 0.000 0.518 0.518 14 4 yes 0.726 0 19
2 29 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.010 0 0
2 30 LEU QB 56 no 100.0 0.0 0.000 1.975 1.975 14 8 yes 1.004 3 38
2 30 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 38 28 no 0.033 0 0
2 31 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
2 32 PRO QB 95 no 100.0 0.0 0.000 1.124 1.124 4 0 yes 1.086 19 19
2 32 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 32 PRO QG 90 no 100.0 0.0 0.000 0.015 0.015 6 4 no 0.154 0 0
2 33 GLU QG 80 no 73.7 0.0 0.000 0.901 0.901 10 4 yes 0.698 0 38
2 34 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
2 38 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 44 28 no 0.000 0 0
2 39 ILE QG 45 no 100.0 0.0 0.000 0.021 0.021 14 4 no 0.195 0 0
2 40 LYS QB 24 no 89.5 0.0 0.000 5.646 5.646 20 12 yes 1.469 19 76
2 40 LYS QD 10 no 100.0 0.0 0.000 4.278 4.278 24 12 yes 1.229 37 76
2 40 LYS QG 5 no 89.5 0.0 0.000 3.614 3.614 34 20 yes 1.304 19 57
2 41 ASP QB 30 no 0.0 0.0 0.000 1.460 1.460 18 8 yes 0.946 0 42
2 42 LEU QB 35 no 100.0 0.0 0.000 1.464 1.464 16 4 yes 1.185 16 19
2 42 LEU QD 31 no 100.0 0.0 0.000 0.024 0.024 18 12 no 0.169 0 0
2 43 VAL QG 81 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.113 0 0
2 44 ASN QB 55 no 100.0 0.0 0.000 0.686 0.686 14 8 yes 0.635 0 19
2 44 ASN QD 17 no 100.0 0.0 0.000 0.304 0.304 22 16 yes 0.549 0 19
2 46 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.038 0 0
2 49 TYR QB 54 no 100.0 0.0 0.000 0.324 0.324 14 8 yes 0.522 0 10
2 52 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 ASN QB 87 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.145 0 0
2 54 GLU QB 94 no 100.0 0.0 0.000 0.118 0.118 4 0 no 0.417 0 0
2 56 ASP QB 93 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.396 0 0
2 57 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 60 TRP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
stop_
save_
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