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 |
|
|
646438 |
6sjw   |
26530 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6sjw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.725
_Stereo_assign_list.Total_e_high_states 43.848
_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 PRO QB 118 no 100.0 0.0 0.000 0.035 0.035 6 0 no 0.412 0 0
1 1 PRO QD 61 yes 100.0 83.7 0.190 0.227 0.037 14 4 no 0.429 0 0
1 2 LEU QB 80 no 100.0 100.0 0.171 0.171 0.000 11 5 no 0.000 0 0
1 2 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 4 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 4 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 5 ASP QB 12 no 100.0 93.2 0.503 0.540 0.037 25 8 no 0.792 0 1
1 6 LEU QB 71 no 10.0 100.0 0.064 0.064 0.000 13 4 no 0.000 0 0
1 6 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 18 6 no 0.121 0 0
1 7 ASP QB 110 no 95.0 74.0 0.006 0.008 0.002 7 0 no 0.242 0 0
1 8 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 9 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLY QA 124 no 30.0 97.6 0.196 0.201 0.005 5 1 no 0.221 0 0
1 11 ILE QG 106 no 100.0 0.0 0.000 0.031 0.031 8 4 no 0.792 0 1
1 12 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.047 0 0
1 14 VAL QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 39 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 41 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASP QB 4 no 95.0 99.8 0.341 0.341 0.001 29 8 no 0.096 0 0
1 44 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 45 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 45 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 46 VAL QG 1 no 100.0 100.0 4.406 4.406 0.000 40 7 no 0.000 0 0
1 47 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 ARG QG 91 no 75.0 74.1 0.229 0.309 0.080 9 0 no 0.692 0 4
1 48 ASP QB 74 no 85.0 99.8 0.180 0.180 0.000 12 2 no 0.080 0 0
1 49 LEU QB 64 no 55.0 100.0 0.109 0.109 0.000 14 8 no 0.000 0 0
1 49 LEU QD 49 no 100.0 0.0 0.000 0.016 0.016 16 8 no 0.218 0 0
1 50 ASN QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 53 GLY QA 136 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.360 0 0
1 54 ILE QG 79 no 100.0 100.0 0.003 0.003 0.000 11 2 no 0.195 0 0
1 55 ILE QG 69 no 5.0 100.0 0.001 0.001 0.000 13 3 no 0.000 0 0
1 56 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QB 83 no 100.0 100.0 0.181 0.181 0.000 10 0 no 0.000 0 0
1 60 GLU QG 24 no 100.0 96.1 0.405 0.422 0.016 22 9 no 0.218 0 0
1 61 LEU QB 134 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.226 0 0
1 62 PHE QB 120 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QD 119 no 0.0 0.0 0.000 0.027 0.027 6 2 no 0.484 0 0
1 67 LYS QE 140 no 100.0 0.0 0.000 0.011 0.011 4 4 no 0.367 0 0
1 67 LYS QG 159 no 100.0 0.0 0.000 0.018 0.018 2 2 no 0.344 0 0
1 68 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 68 LEU QD 16 no 100.0 0.0 0.000 0.002 0.002 24 8 no 0.195 0 0
1 70 ASP QB 98 no 80.0 42.2 0.002 0.005 0.003 8 0 no 0.206 0 0
1 71 GLY QA 72 no 100.0 96.4 0.831 0.862 0.031 13 8 no 0.367 0 0
1 72 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 75 LYS QG 88 no 100.0 0.0 0.000 0.062 0.062 10 2 no 0.492 0 0
1 76 HIS QB 78 no 85.0 96.9 2.377 2.455 0.077 11 2 no 0.492 0 0
1 77 GLY QA 5 no 100.0 95.2 0.467 0.491 0.023 28 6 no 0.413 0 0
1 78 TYR QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 19 no 15.0 100.0 0.000 0.000 0.000 23 6 no 0.000 0 0
1 81 LEU QD 11 no 100.0 100.0 0.460 0.460 0.000 25 8 no 0.000 0 0
1 83 GLU QG 89 no 100.0 0.0 0.000 0.029 0.029 10 4 no 0.406 0 0
1 84 LEU QB 28 no 100.0 100.0 0.938 0.938 0.000 19 4 no 0.000 0 0
1 84 LEU QD 46 no 100.0 0.0 0.000 0.016 0.016 16 4 no 0.565 0 1
1 85 ASP QB 14 no 100.0 100.0 2.055 2.055 0.000 24 4 no 0.000 0 0
1 86 SER QB 117 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.343 0 0
1 87 ASN QB 108 no 95.0 33.0 0.041 0.123 0.083 7 0 no 0.544 0 2
1 87 ASN QD 153 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.349 0 0
1 89 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ASN QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QD 107 no 5.0 49.9 0.007 0.014 0.007 7 0 no 0.373 0 0
1 91 ILE QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ILE QG 70 no 75.0 100.0 0.014 0.014 0.000 13 4 no 0.000 0 0
1 93 ASN QB 31 no 100.0 100.0 0.526 0.526 0.000 18 3 no 0.000 0 0
1 93 ASN QD 84 no 75.0 80.6 0.085 0.106 0.020 10 1 no 0.349 0 0
1 96 ASP QB 9 no 20.0 100.0 0.006 0.006 0.000 25 1 no 0.000 0 0
1 99 PHE QB 13 no 100.0 99.6 0.820 0.824 0.003 24 3 no 0.162 0 0
1 100 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 101 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 LEU QB 41 no 85.0 85.6 0.053 0.062 0.009 17 6 no 0.349 0 0
1 102 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 103 ARG QB 93 no 100.0 100.0 0.632 0.632 0.000 9 4 no 0.000 0 0
1 103 ARG QD 40 no 40.0 99.4 0.016 0.017 0.000 17 3 no 0.044 0 0
1 104 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 105 TRP QB 18 no 95.0 99.8 0.284 0.284 0.000 23 5 no 0.080 0 0
1 106 GLN QB 37 no 15.0 29.6 0.009 0.030 0.021 18 8 no 0.285 0 0
1 106 GLN QE 75 no 70.0 11.0 0.004 0.032 0.029 12 4 no 0.451 0 0
1 106 GLN QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QB 77 no 80.0 99.9 0.310 0.310 0.000 12 6 no 0.068 0 0
1 108 LEU QD 50 no 100.0 0.0 0.000 0.015 0.015 16 10 no 0.263 0 0
1 109 ASN QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASP QB 147 no 100.0 0.0 0.000 0.040 0.040 2 0 no 0.512 0 1
1 113 ILE QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 SER QB 48 no 0.0 0.0 0.000 0.050 0.050 16 6 no 0.737 0 2
1 115 GLN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLN QE 129 no 100.0 0.0 0.000 0.087 0.087 4 0 no 0.603 0 3
1 115 GLN QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ASN QD 123 no 25.0 34.5 0.035 0.102 0.067 5 0 no 0.858 0 2
1 118 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 118 GLU QG 27 no 95.0 89.3 0.328 0.368 0.039 19 4 no 0.799 0 1
1 119 LEU QB 53 no 75.0 100.0 0.185 0.185 0.000 15 5 no 0.000 0 0
1 119 LEU QD 36 no 100.0 0.0 0.000 0.011 0.011 18 8 no 0.279 0 0
1 120 ARG QB 20 no 60.0 94.8 0.114 0.120 0.006 23 10 no 0.153 0 0
1 120 ARG QD 22 no 100.0 93.3 0.249 0.266 0.018 22 7 no 0.294 0 0
1 120 ARG QG 54 no 35.0 94.9 0.676 0.713 0.037 15 7 no 0.106 0 0
1 122 LEU QB 21 no 100.0 92.1 0.914 0.993 0.079 22 5 no 0.515 0 2
1 122 LEU QD 33 no 95.0 0.0 0.000 0.106 0.106 18 4 no 0.490 0 0
1 123 GLU QB 99 no 75.0 97.5 0.492 0.504 0.012 8 1 no 0.349 0 0
1 123 GLU QG 100 no 100.0 0.0 0.000 0.050 0.050 8 2 no 0.515 0 2
1 124 GLU QB 15 no 100.0 89.6 3.816 4.261 0.445 24 5 yes 0.614 0 12
1 124 GLU QG 6 no 10.0 93.4 0.510 0.546 0.036 28 9 no 0.509 0 1
1 125 LEU QD 3 no 100.0 0.0 0.000 0.018 0.018 32 18 no 0.294 0 0
1 126 GLY QA 68 no 100.0 99.8 1.157 1.160 0.003 13 3 no 0.188 0 0
1 127 ILE QG 39 no 95.0 94.9 0.140 0.148 0.008 17 2 no 0.299 0 0
1 128 GLN QB 30 no 100.0 100.0 0.684 0.684 0.000 18 0 no 0.000 0 0
1 128 GLN QG 65 no 50.0 95.5 0.033 0.034 0.002 13 0 no 0.175 0 0
1 129 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 130 LEU QB 34 no 20.0 100.0 0.004 0.004 0.000 18 5 no 0.000 0 0
1 130 LEU QD 43 no 100.0 0.0 0.000 0.001 0.001 16 2 no 0.133 0 0
1 131 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 132 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 134 TYR QB 67 no 90.0 100.0 0.086 0.086 0.000 13 3 no 0.000 0 0
1 135 LYS QB 51 no 100.0 92.6 0.997 1.076 0.079 15 0 no 0.647 0 2
1 135 LYS QG 73 no 65.0 90.7 0.577 0.637 0.059 12 0 no 0.589 0 1
1 136 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 137 VAL QG 42 no 0.0 0.0 0.000 0.015 0.015 16 0 no 0.394 0 0
1 138 ASN QD 96 no 10.0 94.1 0.023 0.024 0.001 8 0 no 0.160 0 0
1 139 LYS QB 32 no 65.0 66.0 0.368 0.557 0.189 18 4 no 0.682 0 2
1 139 LYS QD 92 no 15.0 82.0 0.113 0.138 0.025 9 1 no 0.502 0 1
1 139 LYS QG 57 no 55.0 97.3 0.794 0.816 0.022 14 0 no 0.458 0 0
1 140 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.073 0 0
1 145 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 147 LEU QB 17 no 100.0 96.4 1.414 1.466 0.052 24 11 no 0.397 0 0
1 147 LEU QD 25 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.087 0 0
1 149 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 150 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 151 GLY QA 52 no 100.0 100.0 0.566 0.566 0.000 15 3 no 0.000 0 0
1 152 SER QB 94 no 100.0 0.0 0.000 0.030 0.030 8 0 no 0.445 0 0
1 153 TYR QB 7 no 100.0 99.6 1.641 1.648 0.007 27 8 no 0.299 0 0
1 155 LYS QB 10 no 100.0 100.0 1.598 1.599 0.001 25 2 no 0.092 0 0
1 155 LYS QG 56 no 100.0 96.2 2.665 2.769 0.104 14 0 yes 1.020 1 3
1 157 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 GLY QA 141 no 65.0 100.0 0.096 0.096 0.000 3 0 no 0.000 0 0
1 162 LYS QB 29 no 75.0 85.5 0.016 0.019 0.003 19 5 no 0.221 0 0
1 162 LYS QD 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 162 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 163 MET QB 2 no 100.0 98.0 2.768 2.824 0.057 35 10 no 0.484 0 0
1 163 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 164 GLY QA 66 no 25.0 99.2 0.043 0.044 0.000 13 3 no 0.086 0 0
1 165 ASP QB 26 no 90.0 92.7 0.094 0.101 0.007 19 2 no 0.385 0 0
1 166 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 166 LEU QD 44 no 100.0 0.0 0.000 0.109 0.109 16 4 no 0.561 0 2
1 167 LEU QB 55 no 35.0 100.0 0.038 0.038 0.000 14 0 no 0.000 0 0
1 167 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.026 0 0
1 168 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 168 LEU QD 62 no 95.0 96.1 0.964 1.003 0.039 14 6 no 0.429 0 0
1 173 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 173 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
stop_
save_
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