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 |
|
|
517034 |
2akl   |
6766 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2akl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.377
_Stereo_assign_list.Total_e_high_states 190.508
_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 23 MET QB 130 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.220 0 0
1 24 VAL QG 39 no 100.0 0.0 0.000 0.573 0.573 12 0 yes 1.412 4 11
1 25 SER QB 80 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.161 0 0
1 27 LEU QB 24 no 100.0 99.7 2.607 2.614 0.007 16 10 no 0.171 0 0
1 27 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 28 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 PRO QD 21 no 100.0 99.7 0.697 0.700 0.002 17 10 no 0.072 0 0
1 28 PRO QG 47 no 100.0 99.9 3.711 3.716 0.005 11 3 no 0.090 0 0
1 29 PRO QB 46 no 100.0 99.8 0.932 0.934 0.002 11 2 no 0.099 0 0
1 29 PRO QD 58 no 100.0 98.6 0.149 0.152 0.002 9 5 no 0.090 0 0
1 29 PRO QG 102 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.099 0 0
1 30 CYS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 62 no 100.0 99.9 1.135 1.136 0.001 8 0 no 0.064 0 0
1 31 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 32 GLN QB 106 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.176 0 0
1 32 GLN QE 28 no 100.0 98.0 1.695 1.730 0.035 15 6 no 0.348 0 0
1 32 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 CYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ASN QB 49 no 100.0 98.6 0.780 0.790 0.011 11 4 no 0.186 0 0
1 34 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 SER QB 101 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.184 0 0
1 36 GLU QB 100 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.194 0 0
1 36 GLU QG 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 37 TYR QB 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 39 TYR QB 78 no 100.0 99.9 2.227 2.230 0.003 6 0 no 0.119 0 0
1 40 GLU QB 68 no 100.0 99.9 0.628 0.628 0.001 7 0 no 0.059 0 0
1 41 ASP QB 38 no 100.0 99.9 2.253 2.256 0.003 13 4 no 0.121 0 0
1 42 GLY QA 43 no 100.0 99.8 0.776 0.778 0.002 11 0 no 0.076 0 0
1 44 LEU QB 33 no 100.0 99.9 1.747 1.748 0.002 14 4 no 0.092 0 0
1 44 LEU QD 32 no 100.0 0.0 0.000 0.019 0.019 14 4 no 0.182 0 0
1 45 LEU QB 37 no 100.0 99.9 0.413 0.413 0.000 13 4 no 0.063 0 0
1 45 LEU QD 12 no 100.0 0.0 0.000 0.003 0.003 20 16 no 0.213 0 0
1 46 VAL QG 7 no 5.0 0.0 0.000 0.007 0.007 24 8 no 0.113 0 0
1 47 CYS QB 61 no 100.0 99.9 4.312 4.316 0.003 8 0 no 0.089 0 0
1 48 PRO QD 57 no 100.0 99.8 1.057 1.059 0.002 9 0 no 0.088 0 0
1 49 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 CYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 HIS QB 84 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.142 0 0
1 53 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 53 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 TRP QB 56 no 100.0 98.6 0.868 0.880 0.013 9 0 no 0.169 0 0
1 55 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 56 PRO QB 69 no 100.0 100.0 1.789 1.790 0.001 7 2 no 0.047 0 0
1 56 PRO QD 19 no 100.0 98.6 0.913 0.926 0.013 17 4 no 0.276 0 0
1 56 PRO QG 107 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.058 0 0
1 57 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 57 ASN QD 123 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.301 0 0
1 58 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 58 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASP QB 121 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.289 0 0
1 67 LYS QG 77 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.157 0 0
1 68 VAL QG 76 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.119 0 0
1 69 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 70 LYS QB 67 no 100.0 99.9 1.506 1.508 0.001 7 0 no 0.078 0 0
1 70 LYS QG 26 no 100.0 99.3 1.074 1.081 0.007 15 3 no 0.161 0 0
1 71 ASP QB 6 no 100.0 97.5 1.527 1.565 0.038 24 8 no 0.251 0 0
1 72 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 73 VAL QG 9 no 0.0 0.0 0.000 0.027 0.027 22 12 no 0.226 0 0
1 75 ASN QB 27 no 100.0 99.1 2.691 2.715 0.025 15 6 no 0.335 0 0
1 75 ASN QD 3 no 100.0 99.4 9.470 9.528 0.058 33 12 no 0.346 0 0
1 76 VAL QG 54 no 95.0 0.0 0.000 0.009 0.009 10 2 no 0.380 0 0
1 77 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QD 16 no 100.0 0.0 0.000 0.039 0.039 18 6 no 0.251 0 0
1 78 GLN QE 74 no 100.0 99.9 4.231 4.234 0.004 6 0 no 0.133 0 0
1 79 ASP QB 92 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.110 0 0
1 80 GLY QA 53 no 100.0 99.9 1.923 1.924 0.001 10 2 no 0.089 0 0
1 81 ASP QB 17 no 100.0 99.7 2.529 2.537 0.009 17 1 no 0.185 0 0
1 83 ILE QG 11 no 100.0 99.8 4.464 4.474 0.011 20 3 no 0.355 0 0
1 85 VAL QG 2 no 100.0 99.9 26.233 26.262 0.029 42 5 no 0.177 0 0
1 87 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASP QB 73 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 89 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.034 0 0
1 89 LEU QD 42 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.056 0 0
1 90 LYS QB 35 no 100.0 97.8 0.292 0.299 0.007 13 0 no 0.142 0 0
1 90 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 VAL QG 52 no 0.0 0.0 0.000 0.005 0.005 10 2 no 0.137 0 0
1 92 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 SER QB 72 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.233 0 0
1 96 LEU QB 15 no 100.0 99.4 1.115 1.122 0.007 18 5 no 0.117 0 0
1 96 LEU QD 104 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.170 0 0
1 97 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 98 VAL QG 5 no 100.0 99.8 10.456 10.478 0.023 26 5 no 0.186 0 0
1 99 LYS QB 48 no 100.0 100.0 0.319 0.319 0.000 11 4 no 0.042 0 0
1 99 LYS QD 45 no 100.0 99.9 3.147 3.151 0.003 11 2 no 0.085 0 0
1 99 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 23 no 100.0 100.0 11.346 11.347 0.001 16 4 no 0.100 0 0
1 101 GLY QA 81 no 100.0 100.0 0.802 0.802 0.000 6 2 no 0.001 0 0
1 103 LYS QB 25 no 100.0 100.0 2.894 2.895 0.001 15 2 no 0.057 0 0
1 103 LYS QG 71 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.137 0 0
1 104 VAL QG 40 no 0.0 0.0 0.000 0.007 0.007 12 2 no 0.355 0 0
1 105 LYS QB 44 no 100.0 99.9 1.880 1.882 0.002 11 2 no 0.128 0 0
1 106 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 106 ASN QD 51 no 60.0 98.3 0.394 0.401 0.007 10 2 no 0.225 0 0
1 107 ILE QG 18 no 100.0 100.0 2.923 2.924 0.001 17 2 no 0.057 0 0
1 108 ARG QB 36 no 100.0 99.4 1.466 1.475 0.009 13 4 no 0.250 0 0
1 108 ARG QG 83 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.141 0 0
1 109 LEU QB 41 no 100.0 100.0 1.025 1.025 0.000 12 5 no 0.000 0 0
1 109 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.051 0 0
1 110 VAL QG 4 no 100.0 99.6 13.831 13.884 0.053 28 6 no 0.293 0 0
1 111 ASP QB 114 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.202 0 0
1 115 ASP QB 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 117 ASP QB 8 no 100.0 98.8 2.319 2.346 0.028 24 11 no 0.282 0 0
1 118 CYS QB 89 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.225 0 0
1 119 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 122 GLY QA 66 no 100.0 98.1 1.237 1.261 0.024 7 0 no 0.318 0 0
1 123 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 124 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 MET QG 13 no 100.0 99.5 1.514 1.521 0.007 19 2 no 0.136 0 0
1 127 LYS QB 112 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.158 0 0
1 127 LYS QD 86 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.298 0 0
1 127 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 LEU QB 29 no 100.0 100.0 0.456 0.456 0.000 15 7 no 0.043 0 0
1 128 LEU QD 34 no 100.0 0.0 0.000 0.011 0.011 14 6 no 0.144 0 0
1 129 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 SER QB 50 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.104 0 0
1 131 GLU QG 70 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.309 0 0
1 132 PHE QB 31 no 100.0 99.4 3.724 3.746 0.022 14 3 no 0.193 0 0
1 133 VAL QG 1 no 100.0 100.0 33.399 33.412 0.013 48 13 no 0.152 0 0
1 134 ARG QB 10 no 100.0 100.0 4.718 4.719 0.001 21 5 no 0.068 0 0
1 134 ARG QD 20 no 100.0 98.4 1.581 1.607 0.026 17 7 no 0.210 0 0
1 134 ARG QG 14 no 100.0 99.9 3.960 3.966 0.006 18 5 no 0.102 0 0
1 135 LYS QE 63 no 0.0 0.0 0.000 0.023 0.023 8 4 no 0.326 0 0
1 135 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 VAL QG 30 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.085 0 0
1 137 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 138 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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