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 |
|
|
443640 |
2key   |
16161 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2key
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 0.669
_Stereo_assign_list.Total_e_high_states 19.557
_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 6 ASP QB 120 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.124 0 0
1 7 PHE QB 18 no 55.0 93.0 0.513 0.551 0.038 12 2 no 0.258 0 0
1 8 LYS QB 119 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.242 0 0
1 8 LYS QD 142 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.167 0 0
1 8 LYS QE 141 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 8 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 10 PHE QB 35 no 100.0 0.0 0.000 0.004 0.004 10 6 no 0.112 0 0
1 11 HIS QB 118 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 12 ASP QB 43 no 95.0 0.0 0.000 0.009 0.009 8 0 no 0.228 0 0
1 13 PHE QB 17 no 100.0 0.0 0.000 0.003 0.003 12 2 no 0.181 0 0
1 14 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 16 SER QB 14 no 100.0 99.7 1.046 1.049 0.003 15 2 no 0.223 0 0
1 17 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 18 MET QB 29 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.098 0 0
1 18 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 19 LYS QD 70 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 19 LYS QE 79 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.319 0 0
1 19 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 TYR QB 115 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.181 0 0
1 22 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 23 ARG QB 114 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.179 0 0
1 23 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 23 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 24 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 24 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 25 LEU QB 19 no 100.0 0.0 0.000 0.021 0.021 12 4 no 0.297 0 0
1 25 LEU QD 8 no 50.0 99.4 0.205 0.207 0.001 21 0 no 0.092 0 0
1 26 GLU QB 68 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.165 0 0
1 26 GLU QG 67 no 100.0 0.0 0.000 0.030 0.030 6 0 no 0.260 0 0
1 27 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
1 30 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.049 0 0
1 31 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 32 no 0.0 0.0 0.000 0.002 0.002 10 4 no 0.181 0 0
1 31 ARG QG 106 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 33 HIS QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 53 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.198 0 0
1 34 LYS QD 42 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.292 0 0
1 34 LYS QE 52 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.355 0 0
1 34 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 CYS QB 138 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.150 0 0
1 37 MET QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QB 66 no 40.0 58.8 0.022 0.038 0.016 6 0 no 0.259 0 0
1 38 ARG QD 137 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 38 ARG QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 103 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.158 0 0
1 39 LYS QD 65 no 100.0 0.0 0.000 0.040 0.040 6 0 no 0.311 0 0
1 39 LYS QE 102 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.172 0 0
1 39 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PHE QB 101 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.165 0 0
1 42 GLU QB 134 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.143 0 0
1 42 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 47 LEU QD 7 no 80.0 100.0 0.881 0.881 0.000 23 8 no 0.015 0 0
1 48 GLN QB 54 no 95.0 95.0 0.011 0.012 0.001 7 0 no 0.177 0 0
1 48 GLN QE 99 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.253 0 0
1 48 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 PHE QB 25 no 0.0 0.0 0.000 0.013 0.013 12 8 no 0.200 0 0
1 50 HIS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 55 no 65.0 99.9 0.250 0.251 0.000 7 2 no 0.061 0 0
1 51 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.079 0 0
1 52 LEU QB 28 no 40.0 99.6 0.026 0.026 0.000 11 3 no 0.032 0 0
1 52 LEU QD 2 no 100.0 100.0 2.204 2.205 0.000 38 12 no 0.058 0 0
1 54 GLU QB 64 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.159 0 0
1 54 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 LEU QB 36 no 100.0 99.9 2.927 2.929 0.002 9 2 no 0.138 0 0
1 57 LEU QD 1 no 70.0 100.0 0.317 0.317 0.000 39 16 no 0.000 0 0
1 58 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QD 41 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.277 0 0
1 58 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 60 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 61 LEU QB 40 no 100.0 99.3 1.398 1.407 0.009 8 0 no 0.155 0 0
1 61 LEU QD 9 no 40.0 100.0 0.123 0.123 0.000 21 6 no 0.031 0 0
1 63 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 MET QB 27 no 100.0 98.5 0.297 0.302 0.004 11 3 no 0.117 0 0
1 64 MET QG 95 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.180 0 0
1 65 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.031 0 0
1 65 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 65 LYS QE 78 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.355 0 0
1 65 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QB 51 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.069 0 0
1 66 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LYS QE 77 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 66 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 73 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.066 0 0
1 68 LEU QD 10 no 100.0 100.0 1.823 1.823 0.000 18 5 no 0.077 0 0
1 70 ASN QB 39 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.067 0 0
1 70 ASN QD 20 no 85.0 99.2 0.235 0.237 0.002 12 5 no 0.126 0 0
1 72 ASP QB 50 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.167 0 0
1 73 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLN QB 58 no 75.0 89.8 0.293 0.326 0.033 6 0 no 0.191 0 0
1 76 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 76 GLN QG 15 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.167 0 0
1 77 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QD 38 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.215 0 0
1 77 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASN QB 37 no 45.0 99.8 0.212 0.212 0.001 8 0 no 0.057 0 0
1 78 ASN QD 91 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.269 0 0
1 79 LEU QB 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 79 LEU QD 4 no 5.0 100.0 0.010 0.010 0.000 28 7 no 0.000 0 0
1 82 ILE QG 49 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.112 0 0
1 83 LYS QB 24 no 0.0 0.0 0.000 0.003 0.003 12 8 no 0.128 0 0
1 83 LYS QD 21 no 100.0 0.0 0.000 0.004 0.004 12 6 no 0.132 0 0
1 83 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 83 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 TYR QB 48 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.163 0 0
1 86 VAL QG 3 no 100.0 100.0 2.219 2.219 0.000 35 15 no 0.000 0 0
1 87 SER QB 26 no 100.0 99.1 3.876 3.912 0.036 11 2 no 0.260 0 0
1 90 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 91 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 91 LYS QD 56 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 91 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 91 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LYS QB 89 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.206 0 0
1 92 LYS QD 88 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.166 0 0
1 92 LYS QG 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 94 TYR QB 86 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.195 0 0
1 95 MET QB 6 no 100.0 0.0 0.000 0.013 0.013 24 8 no 0.181 0 0
1 95 MET QG 12 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.117 0 0
1 96 GLU QB 23 no 0.0 0.0 0.000 0.011 0.011 12 8 no 0.373 0 0
1 96 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 97 ASN QD 121 no 0.0 0.0 0.000 0.008 0.008 4 4 no 0.373 0 0
1 98 ASP QB 22 no 100.0 0.0 0.000 0.023 0.023 12 8 no 0.213 0 0
1 99 PRO QB 72 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.089 0 0
1 99 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.074 0 0
1 99 PRO QG 11 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.043 0 0
1 100 PHE QB 84 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.388 0 0
1 101 LYS QB 47 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.219 0 0
1 101 LYS QD 83 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.292 0 0
1 101 LYS QE 126 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.274 0 0
1 101 LYS QG 46 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.076 0 0
1 102 ASP QB 82 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.160 0 0
1 103 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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