NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383748 |
1k3j   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k3j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.7
_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 0.879
_Stereo_assign_list.Total_e_high_states 6.426
_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 7 ILE QG 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0
1 9 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 PHE QB 32 no 100.0 0.0 0.000 0.037 0.037 10 0 no 0.245 0 0
1 15 ILE QG 88 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.120 0 0
1 18 ASN QB 53 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.127 0 0
1 18 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 19 ILE QG 52 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.056 0 0
1 22 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 22 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ILE QG 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.033 0 0
1 25 CYS QB 7 no 90.0 99.2 0.044 0.044 0.000 18 0 no 0.930 0 1
1 28 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 29 GLN QG 51 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 31 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 PRO QD 50 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.080 0 0
1 31 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ILE QG 49 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.062 0 0
1 33 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 ARG QD 13 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.078 0 0
1 34 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 35 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 36 SER QB 27 no 85.0 0.0 0.000 0.060 0.060 12 0 no 0.186 0 0
1 38 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
1 39 ILE QG 58 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.068 0 0
1 43 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 51 LYS QE 5 no 100.0 0.0 0.000 0.012 0.012 20 8 no 0.122 0 0
1 51 LYS QG 15 no 100.0 0.0 0.000 0.007 0.007 16 8 no 0.122 0 0
1 53 TRP QB 3 yes 100.0 82.7 0.257 0.311 0.054 22 0 no 0.198 0 0
1 56 GLY QA 26 yes 100.0 99.9 1.485 1.486 0.001 12 0 no 0.077 0 0
1 57 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 57 ARG QD 11 no 0.0 0.0 0.000 0.000 0.000 18 8 no 0.024 0 0
1 57 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 58 ASN QD 67 no 50.0 99.8 0.212 0.212 0.000 6 0 no 0.070 0 0
1 59 PRO QB 66 yes 100.0 100.0 0.510 0.510 0.000 6 0 no 0.009 0 0
1 59 PRO QD 48 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.113 0 0
1 59 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 CYS QB 2 no 15.0 0.0 0.000 0.084 0.084 22 0 no 0.210 0 0
1 62 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 67 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 70 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.011 0 0
1 71 LEU QB 81 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 72 SER QB 80 no 95.0 99.9 0.001 0.001 0.000 4 0 no 0.147 0 0
1 73 ASN QB 99 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.045 0 0
1 76 PHE QB 18 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.042 0 0
1 77 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QE 25 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.042 0 0
1 77 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 79 LEU QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 80 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 85 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 ASN QB 36 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.086 0 0
1 89 ASN QD 10 no 100.0 0.0 0.000 0.006 0.006 18 4 no 0.086 0 0
1 90 ASP QB 17 no 100.0 0.0 0.000 0.045 0.045 14 0 no 0.211 0 0
1 91 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 SER QB 24 yes 85.0 78.0 0.389 0.498 0.110 12 0 no 0.347 0 0
1 94 ASN QB 35 no 100.0 0.0 0.000 0.028 0.028 10 4 no 0.153 0 0
1 94 ASN QD 12 no 85.0 89.9 0.046 0.052 0.005 17 6 no 0.106 0 0
1 95 GLY QA 55 no 100.0 0.0 0.000 0.042 0.042 8 4 no 0.211 0 0
1 97 TRP QB 1 no 100.0 0.0 0.000 0.016 0.016 22 0 no 0.131 0 0
1 99 ASN QD 20 no 100.0 100.0 1.561 1.561 0.000 13 0 no 0.014 0 0
1 100 GLY QA 43 no 100.0 0.0 0.000 0.027 0.027 8 0 no 0.177 0 0
1 101 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QB 42 no 100.0 0.0 0.000 0.077 0.077 8 0 no 0.243 0 0
1 102 LYS QE 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 102 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 105 LYS QB 54 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.115 0 0
1 106 ASN QB 33 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.117 0 0
1 106 ASN QD 28 no 100.0 99.8 0.111 0.111 0.000 12 8 no 0.021 0 0
1 107 SER QB 64 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.236 0 0
1 108 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.040 0 0
1 108 ASN QD 9 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.019 0 0
1 109 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 109 GLN QE 6 no 95.0 0.0 0.000 0.000 0.000 18 0 no 0.025 0 0
1 110 LEU QB 63 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.047 0 0
1 111 LEU QB 94 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.137 0 0
1 113 GLN QE 4 no 100.0 100.0 0.932 0.933 0.000 20 0 no 0.053 0 0
1 114 GLY QA 41 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.125 0 0
1 115 ASP QB 62 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.080 0 0
1 116 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 117 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLY QA 23 no 100.0 0.0 0.000 0.025 0.025 12 0 no 0.169 0 0
1 122 GLY QA 40 no 100.0 0.0 0.000 0.030 0.030 8 0 no 0.181 0 0
1 127 ILE QG 29 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.046 0 0
1 128 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 SER QB 22 no 100.0 0.0 0.000 0.082 0.082 12 0 no 0.265 0 0
1 130 LEU QB 39 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.047 0 0
1 132 ILE QG 60 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.054 0 0
1 133 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 135 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.012 0 0
1 138 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 139 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 CYS QB 8 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.018 0 0
1 145 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 145 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.018 0 0
stop_
save_
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