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 |
|
|
438665 |
2k54   |
15823 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k54
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_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 0.548
_Stereo_assign_list.Total_e_high_states 73.102
_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 2 ASN QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QB 46 no 100.0 99.6 1.400 1.405 0.005 13 4 no 0.119 0 0
1 4 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 7 no 100.0 99.6 5.024 5.044 0.020 20 2 no 0.251 0 0
1 6 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 7 LEU QB 31 no 100.0 100.0 1.047 1.048 0.000 16 8 no 0.054 0 0
1 7 LEU QD 41 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.107 0 0
1 8 PRO QB 99 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.130 0 0
1 8 PRO QD 26 no 100.0 99.7 1.529 1.533 0.004 17 6 no 0.107 0 0
1 9 VAL QG 10 no 0.0 0.0 0.000 0.027 0.027 20 4 no 0.378 0 0
1 10 GLN QE 104 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.180 0 0
1 10 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 30 no 100.0 100.0 0.062 0.062 0.000 16 5 no 0.000 0 0
1 11 LYS QD 73 no 100.0 100.0 0.770 0.771 0.000 9 1 no 0.074 0 0
1 11 LYS QE 36 no 15.0 45.6 0.000 0.001 0.000 15 8 no 0.067 0 0
1 11 LYS QG 21 no 100.0 100.0 1.608 1.608 0.001 18 4 no 0.090 0 0
1 13 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LEU QD 4 no 100.0 0.0 0.000 0.018 0.018 24 8 no 0.234 0 0
1 14 GLU QG 87 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.180 0 0
1 16 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 19 ARG QD 40 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.155 0 0
1 20 ASP QB 17 no 100.0 99.4 2.708 2.724 0.016 18 0 no 0.327 0 0
1 22 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 PHE QB 16 no 95.0 100.0 0.233 0.233 0.000 18 0 no 0.012 0 0
1 27 TRP QB 48 no 100.0 99.3 0.454 0.457 0.003 12 0 no 0.122 0 0
1 28 TRP QB 63 no 100.0 100.0 0.929 0.929 0.000 10 0 no 0.000 0 0
1 30 ASP QB 57 no 100.0 100.0 0.901 0.901 0.000 11 0 no 0.000 0 0
1 31 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 CYS QB 15 no 100.0 100.0 0.173 0.173 0.000 18 0 no 0.000 0 0
1 33 GLN QB 35 no 100.0 99.8 1.098 1.100 0.002 15 2 no 0.100 0 0
1 33 GLN QE 12 no 100.0 99.4 0.700 0.704 0.004 20 9 no 0.139 0 0
1 35 TYR QB 62 no 100.0 96.5 0.169 0.176 0.006 10 0 no 0.146 0 0
1 37 PHE QB 106 no 50.0 100.0 0.323 0.323 0.000 5 1 no 0.018 0 0
1 38 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QD 97 no 60.0 92.4 0.065 0.071 0.005 6 1 no 0.222 0 0
1 38 PRO QG 105 no 100.0 99.9 0.715 0.715 0.001 5 0 no 0.087 0 0
1 41 LEU QB 45 no 100.0 100.0 0.567 0.567 0.000 13 4 no 0.000 0 0
1 41 LEU QD 2 no 0.0 0.0 0.000 0.006 0.006 32 12 no 0.156 0 0
1 42 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QD 47 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.101 0 0
1 44 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 45 ASN QD 64 no 95.0 99.3 0.146 0.147 0.001 10 2 no 0.078 0 0
1 48 GLU QG 25 no 100.0 98.8 2.184 2.211 0.027 17 4 no 0.207 0 0
1 50 ARG QD 79 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.201 0 0
1 51 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 ARG QB 11 no 100.0 96.1 0.365 0.380 0.015 20 5 no 0.208 0 0
1 52 ARG QD 114 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.181 0 0
1 53 HIS QB 39 no 100.0 100.0 3.194 3.194 0.000 14 0 no 0.016 0 0
1 54 ILE QG 33 no 95.0 100.0 0.008 0.008 0.000 15 0 no 0.003 0 0
1 55 GLU QG 23 no 100.0 99.8 2.159 2.165 0.005 17 2 no 0.183 0 0
1 56 ARG QB 54 no 100.0 100.0 0.384 0.384 0.000 12 2 no 0.000 0 0
1 56 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.065 0 0
1 57 PHE QB 58 no 100.0 100.0 0.186 0.186 0.000 11 1 no 0.000 0 0
1 58 LYS QE 29 no 100.0 0.0 0.000 0.013 0.013 16 4 no 0.152 0 0
1 58 LYS QG 14 no 100.0 100.0 2.120 2.120 0.000 19 6 no 0.000 0 0
1 60 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 PRO QD 90 no 100.0 99.9 0.524 0.524 0.001 7 0 no 0.094 0 0
1 61 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.074 0 0
1 62 LEU QB 44 no 85.0 98.9 0.033 0.033 0.000 13 4 no 0.082 0 0
1 62 LEU QD 5 no 100.0 0.0 0.000 0.002 0.002 24 12 no 0.155 0 0
1 63 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QB 34 no 100.0 100.0 0.304 0.304 0.000 15 1 no 0.000 0 0
1 65 GLU QG 51 no 100.0 99.9 1.853 1.855 0.002 12 1 no 0.143 0 0
1 66 LEU QD 3 no 0.0 0.0 0.000 0.001 0.001 24 6 no 0.104 0 0
1 67 LEU QB 82 no 65.0 99.9 0.648 0.648 0.000 8 2 no 0.056 0 0
1 67 LEU QD 9 no 10.0 0.0 0.000 0.045 0.045 20 4 no 0.347 0 0
1 69 ARG QB 74 no 100.0 100.0 0.999 0.999 0.000 9 2 no 0.020 0 0
1 69 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 VAL QG 18 no 0.0 0.0 0.000 0.021 0.021 18 2 no 0.244 0 0
1 71 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 VAL QG 67 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.161 0 0
1 73 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 74 ASN QD 55 no 90.0 100.0 0.607 0.607 0.000 12 4 no 0.000 0 0
1 75 VAL QG 8 no 100.0 0.0 0.000 0.006 0.006 20 4 no 0.161 0 0
1 76 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 77 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 HIS QB 13 no 100.0 99.5 1.293 1.299 0.006 19 4 no 0.161 0 0
1 80 GLU QB 38 no 100.0 99.6 1.829 1.836 0.007 14 0 no 0.265 0 0
1 82 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.074 0 0
1 86 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.070 0 0
1 87 PRO QG 98 no 100.0 100.0 1.163 1.163 0.000 6 2 no 0.070 0 0
1 88 GLU QB 65 no 95.0 99.6 0.100 0.100 0.000 10 3 no 0.095 0 0
1 88 GLU QG 24 no 95.0 99.8 1.276 1.278 0.002 17 4 no 0.119 0 0
1 89 GLY QA 72 no 100.0 100.0 0.200 0.200 0.000 9 1 no 0.000 0 0
1 90 LYS QD 37 no 100.0 99.4 2.181 2.193 0.012 14 0 no 0.172 0 0
1 90 LYS QE 20 no 95.0 95.1 0.792 0.833 0.041 18 4 no 0.374 0 0
1 90 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 91 GLY QA 50 no 100.0 99.9 2.406 2.408 0.002 12 1 no 0.080 0 0
1 92 GLU QB 60 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.146 0 0
1 92 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.095 0 0
1 95 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 100 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 VAL QG 1 no 100.0 99.9 13.046 13.058 0.012 35 6 no 0.179 0 0
1 102 GLU QB 22 no 100.0 99.8 1.653 1.655 0.003 17 2 no 0.119 0 0
1 103 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 ASN QD 56 no 100.0 98.7 0.221 0.223 0.003 12 6 no 0.119 0 0
1 104 GLY QA 69 no 100.0 99.9 0.371 0.371 0.000 10 5 no 0.056 0 0
1 105 ARG QB 43 no 100.0 100.0 0.398 0.398 0.000 13 4 no 0.000 0 0
1 105 ARG QD 19 no 100.0 99.6 0.574 0.576 0.002 18 4 no 0.138 0 0
1 105 ARG QG 75 no 100.0 100.0 3.479 3.479 0.000 9 3 no 0.056 0 0
1 108 LYS QB 27 no 95.0 99.8 0.092 0.092 0.000 16 2 no 0.058 0 0
1 108 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 108 LYS QG 6 no 90.0 99.2 0.454 0.458 0.003 21 5 no 0.132 0 0
1 111 PHE QB 59 no 90.0 100.0 0.211 0.211 0.000 10 0 no 0.000 0 0
1 113 ILE QG 32 no 100.0 89.0 0.546 0.613 0.067 15 0 no 0.301 0 0
1 114 GLY QA 52 no 95.0 73.2 0.005 0.007 0.002 12 2 no 0.158 0 0
1 115 GLU QB 70 no 100.0 99.6 1.645 1.652 0.007 10 6 no 0.189 0 0
1 116 PRO QB 49 no 95.0 95.0 1.409 1.483 0.074 12 1 no 0.386 0 0
1 116 PRO QD 42 no 100.0 99.3 0.883 0.890 0.006 13 4 no 0.189 0 0
1 116 PRO QG 115 no 75.0 99.9 0.135 0.135 0.000 3 0 no 0.038 0 0
1 117 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 117 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0
1 117 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 121 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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