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 |
|
|
405162 |
1x5a   |
11117 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_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 0.030
_Stereo_assign_list.Total_e_high_states 349.732
_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 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.022 0 0
1 14 LEU QB 25 no 100.0 100.0 1.998 1.998 0.001 16 9 no 0.067 0 0
1 14 LEU QD 11 no 100.0 100.0 7.799 7.799 0.000 31 11 no 0.006 0 0
1 16 LEU QD 9 no 100.0 100.0 11.053 11.053 0.000 35 15 no 0.009 0 0
1 17 LYS QB 40 no 100.0 100.0 0.617 0.618 0.000 11 0 no 0.032 0 0
1 17 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 18 LEU QB 34 no 100.0 99.9 0.900 0.901 0.001 13 6 no 0.069 0 0
1 18 LEU QD 2 no 100.0 100.0 16.008 16.009 0.000 44 16 no 0.034 0 0
1 19 VAL QG 44 no 100.0 0.0 0.000 0.012 0.012 10 2 no 0.162 0 0
1 20 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 21 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.030 0 0
1 21 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 22 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 22 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 23 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 23 PRO QG 61 no 100.0 100.0 2.251 2.251 0.000 7 2 no 0.025 0 0
1 24 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 ARG QG 30 no 100.0 100.0 3.322 3.322 0.000 14 9 no 0.016 0 0
1 25 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 25 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.038 0 0
1 26 LEU QB 38 no 100.0 100.0 2.382 2.382 0.000 12 6 no 0.011 0 0
1 26 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.010 0 0
1 27 GLU QB 60 no 100.0 100.0 1.091 1.091 0.000 7 0 no 0.031 0 0
1 27 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 28 LEU QB 24 no 100.0 100.0 1.407 1.407 0.000 16 8 no 0.000 0 0
1 28 LEU QD 1 no 100.0 100.0 29.976 29.976 0.000 49 25 no 0.019 0 0
1 30 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 34 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 42 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 21 no 100.0 100.0 4.154 4.155 0.000 16 0 no 0.042 0 0
1 43 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 44 TYR QB 15 no 100.0 100.0 3.642 3.642 0.000 19 9 no 0.024 0 0
1 45 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.003 0 0
1 46 LEU QB 16 no 100.0 100.0 6.201 6.201 0.000 18 5 no 0.011 0 0
1 46 LEU QD 5 no 100.0 100.0 20.361 20.361 0.000 42 21 no 0.070 0 0
1 47 HIS QB 20 no 100.0 100.0 2.916 2.916 0.000 17 5 no 0.016 0 0
1 48 VAL QG 6 no 100.0 100.0 38.901 38.902 0.000 39 9 no 0.015 0 0
1 49 LEU QB 17 no 100.0 100.0 2.278 2.279 0.001 18 6 no 0.040 0 0
1 49 LEU QD 12 no 100.0 0.0 0.000 0.003 0.003 22 10 no 0.092 0 0
1 50 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 50 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 51 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 51 GLN QG 88 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.134 0 0
1 52 ASP QB 65 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 53 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLU QB 26 no 100.0 99.8 1.634 1.637 0.003 15 2 no 0.092 0 0
1 54 GLU QG 14 no 100.0 99.5 0.365 0.367 0.002 19 6 no 0.066 0 0
1 55 TRP QB 87 no 100.0 100.0 0.607 0.607 0.000 4 0 no 0.000 0 0
1 56 HIS QB 72 no 100.0 100.0 1.139 1.139 0.000 6 2 no 0.000 0 0
1 57 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 58 MET QG 28 no 100.0 100.0 1.694 1.694 0.000 14 1 no 0.013 0 0
1 59 VAL QG 3 no 100.0 100.0 34.947 34.947 0.000 42 13 no 0.018 0 0
1 60 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 LEU QD 19 no 100.0 100.0 18.707 18.707 0.000 17 5 no 0.005 0 0
1 61 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 62 PRO QB 50 no 100.0 100.0 2.109 2.109 0.000 9 0 no 0.008 0 0
1 62 PRO QD 33 no 100.0 100.0 1.209 1.209 0.000 13 4 no 0.000 0 0
1 63 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 63 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 VAL QG 7 no 100.0 100.0 31.654 31.654 0.000 39 13 no 0.009 0 0
1 65 LEU QB 42 no 100.0 100.0 1.029 1.029 0.000 11 1 no 0.058 0 0
1 65 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0
1 66 LEU QB 13 no 100.0 100.0 2.973 2.973 0.000 21 10 no 0.000 0 0
1 66 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 68 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 69 LEU QB 27 no 100.0 100.0 1.211 1.211 0.000 15 4 no 0.003 0 0
1 69 LEU QD 8 no 100.0 100.0 18.881 18.881 0.000 39 14 no 0.010 0 0
1 70 GLN QB 51 no 100.0 100.0 0.311 0.311 0.000 9 3 no 0.004 0 0
1 71 PRO QB 52 no 100.0 100.0 2.629 2.629 0.000 9 4 no 0.000 0 0
1 71 PRO QD 47 no 100.0 100.0 1.284 1.284 0.000 10 7 no 0.007 0 0
1 71 PRO QG 93 no 100.0 100.0 3.172 3.172 0.000 4 2 no 0.016 0 0
1 72 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 76 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 VAL QG 10 no 100.0 100.0 26.353 26.353 0.000 34 12 no 0.004 0 0
1 78 ARG QB 22 no 100.0 100.0 1.940 1.940 0.000 16 6 no 0.016 0 0
1 78 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 78 ARG QG 32 no 100.0 100.0 1.145 1.145 0.000 13 4 no 0.005 0 0
1 79 VAL QG 4 no 100.0 100.0 19.417 19.417 0.000 42 19 no 0.018 0 0
1 80 ARG QB 41 no 100.0 100.0 2.045 2.045 0.000 11 1 no 0.008 0 0
1 80 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 80 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 82 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 84 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 85 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLY QA 80 no 100.0 100.0 2.021 2.021 0.000 5 2 no 0.070 0 0
1 87 PRO QB 49 no 100.0 100.0 0.918 0.919 0.000 9 0 no 0.041 0 0
1 87 PRO QG 79 no 95.0 100.0 0.090 0.090 0.000 5 2 no 0.000 0 0
1 88 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PHE QB 43 no 100.0 100.0 4.711 4.711 0.000 11 5 no 0.016 0 0
1 91 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 92 PRO QB 81 no 100.0 99.9 0.750 0.751 0.001 4 0 no 0.092 0 0
1 93 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 94 HIS QB 31 no 100.0 100.0 0.369 0.369 0.000 13 2 no 0.036 0 0
1 95 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 96 PHE QB 18 no 100.0 100.0 1.817 1.817 0.000 18 11 no 0.047 0 0
1 97 ARG QB 48 no 100.0 100.0 1.419 1.419 0.000 9 0 no 0.001 0 0
1 97 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 99 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.066 0 0
1 100 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 100 PRO QD 68 no 100.0 100.0 1.161 1.161 0.000 6 2 no 0.066 0 0
1 101 PRO QB 101 no 100.0 100.0 1.157 1.157 0.000 3 0 no 0.000 0 0
1 101 PRO QD 35 no 100.0 100.0 1.575 1.575 0.000 13 7 no 0.000 0 0
stop_
save_
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