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 |
|
|
406099 |
1xfq   |
6322 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xfq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 9.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.000
_Stereo_assign_list.Total_e_high_states 43.641
_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 14 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 LEU QD 69 no 50.0 68.4 0.004 0.005 0.002 3 0 no 0.117 0 0
1 19 ILE QG 44 no 65.0 10.8 0.054 0.498 0.444 8 2 no 0.947 0 14
1 20 GLN QE 31 no 50.0 11.0 0.025 0.226 0.201 10 3 no 0.955 0 2
1 20 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 21 LEU QB 2 no 95.0 27.8 0.723 2.603 1.881 20 6 yes 2.988 11 11
1 21 LEU QD 6 no 90.0 100.0 1.631 1.631 0.000 17 9 no 0.004 0 0
1 22 ASP QB 72 no 90.0 86.0 0.098 0.114 0.016 3 2 no 0.390 0 0
1 23 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 ASP QB 14 no 75.0 78.0 0.601 0.771 0.170 14 5 no 0.985 0 5
1 25 GLY QA 40 no 80.0 100.0 0.196 0.196 0.000 9 5 no 0.000 0 0
1 26 ASN QB 28 no 5.0 100.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 26 ASN QD 22 no 75.0 11.3 0.009 0.078 0.069 12 9 no 0.985 0 1
1 27 ILE QG 4 no 65.0 23.9 0.169 0.708 0.539 19 12 yes 1.314 3 15
1 28 LEU QB 71 no 80.0 0.8 0.000 0.013 0.013 3 1 no 0.148 0 0
1 28 LEU QD 13 no 60.0 51.1 0.095 0.186 0.091 15 10 no 0.423 0 0
1 29 GLN QB 16 no 90.0 47.6 0.161 0.338 0.177 14 7 no 0.390 0 0
1 29 GLN QE 55 no 100.0 100.0 0.023 0.023 0.000 7 3 no 0.266 0 0
1 31 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 ASN QD 29 no 100.0 99.7 0.536 0.538 0.002 10 1 no 0.096 0 0
1 34 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 36 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.074 0 0
1 37 ILE QG 60 yes 85.0 81.3 0.182 0.224 0.042 5 0 no 0.726 0 1
1 39 GLY QA 50 no 90.0 81.9 0.014 0.017 0.003 7 2 no 0.548 0 1
1 41 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 11 no 100.0 90.2 0.035 0.039 0.004 15 5 no 0.647 0 2
1 43 LYS QB 43 no 95.0 94.1 0.033 0.035 0.002 8 2 no 0.215 0 0
1 43 LYS QG 66 no 70.0 34.6 0.018 0.051 0.033 4 2 no 0.562 0 1
1 44 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 44 GLN QE 46 no 25.0 100.0 0.016 0.016 0.000 8 5 no 0.000 0 0
1 44 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 45 VAL QG 74 no 15.0 3.1 0.000 0.000 0.000 2 0 no 0.064 0 0
1 47 GLY QA 21 no 85.0 57.8 0.034 0.059 0.025 13 6 no 0.447 0 0
1 48 LYS QB 5 no 100.0 98.8 6.252 6.329 0.077 18 9 no 0.589 0 1
1 48 LYS QD 7 no 55.0 55.9 0.946 1.694 0.748 17 10 yes 1.818 10 14
1 48 LYS QG 53 no 65.0 83.8 0.018 0.022 0.003 7 3 no 0.589 0 1
1 49 ASN QB 32 no 65.0 22.0 0.102 0.463 0.361 10 6 no 0.988 0 5
1 49 ASN QD 56 no 100.0 100.0 0.001 0.001 0.000 7 4 no 0.125 0 0
1 50 PHE QB 48 yes 85.0 90.7 0.142 0.156 0.014 7 1 no 0.390 0 0
1 52 LYS QG 68 no 100.0 67.9 0.000 0.000 0.000 3 0 no 0.063 0 0
1 53 ASP QB 59 no 15.0 27.9 0.018 0.064 0.046 5 0 no 0.804 0 2
1 54 VAL QG 73 no 80.0 10.2 0.000 0.001 0.001 2 0 no 0.110 0 0
1 64 TYR QB 57 yes 85.0 71.4 0.168 0.235 0.067 6 0 no 0.887 0 2
1 67 PHE QB 35 no 60.0 5.6 0.106 1.877 1.771 9 3 no 0.000 0 0
1 69 GLU QB 77 no 10.0 0.0 0.000 0.002 0.002 2 1 no 0.070 0 0
1 69 GLU QG 24 no 5.0 52.6 0.036 0.069 0.033 11 2 no 0.562 0 1
1 70 GLY QA 10 no 100.0 78.2 0.369 0.472 0.103 16 8 no 0.272 0 0
1 71 VAL QG 1 no 100.0 100.0 0.349 0.349 0.000 31 12 no 0.028 0 0
1 73 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 GLY QA 63 no 100.0 95.3 0.176 0.184 0.009 5 1 no 0.415 0 0
1 75 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 75 ASN QD 38 no 10.0 10.6 0.001 0.010 0.009 9 5 no 0.415 0 0
1 77 ASN QB 18 no 55.0 77.4 1.465 1.892 0.427 14 8 yes 2.579 11 11
1 77 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 MET QB 23 no 100.0 99.5 1.181 1.187 0.006 11 2 no 0.135 0 0
1 79 MET QG 81 no 15.0 100.0 0.023 0.023 0.000 1 0 no 0.000 0 0
1 80 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 81 GLU QB 58 no 40.0 29.1 0.001 0.005 0.003 5 0 no 0.178 0 0
1 82 TYR QB 52 no 85.0 34.4 0.027 0.078 0.051 7 3 no 0.962 0 2
1 84 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 87 GLN QE 65 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.258 0 0
1 90 PRO QD 19 no 30.0 97.2 0.010 0.010 0.000 13 2 no 0.073 0 0
1 92 LYS QB 27 no 70.0 96.6 0.473 0.489 0.016 11 5 yes 1.587 6 8
1 92 LYS QG 37 no 65.0 92.8 0.070 0.075 0.005 9 4 no 0.250 0 0
1 93 VAL QG 8 no 75.0 99.2 0.303 0.305 0.003 17 13 no 0.112 0 0
1 94 LYS QB 78 no 5.0 2.6 0.000 0.000 0.000 2 2 no 0.024 0 0
1 94 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 95 VAL QG 12 no 85.0 97.1 0.040 0.041 0.001 15 7 no 0.510 0 1
1 96 HIS QB 20 no 100.0 100.0 0.276 0.276 0.000 13 4 no 0.000 0 0
1 98 LYS QG 76 no 100.0 25.8 0.000 0.000 0.000 2 1 no 0.042 0 0
1 99 LYS QB 30 no 100.0 98.1 3.445 3.511 0.066 10 2 no 0.236 0 0
1 99 LYS QD 26 no 80.0 26.4 0.686 2.602 1.915 11 5 yes 1.335 1 1
1 101 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 103 GLY QA 51 no 95.0 97.1 0.322 0.332 0.010 7 3 no 0.000 0 0
1 104 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 105 SER QB 17 no 100.0 89.5 1.911 2.135 0.224 14 8 yes 1.337 1 5
1 106 TYR QB 9 no 100.0 95.5 1.421 1.488 0.067 16 1 no 0.253 0 0
1 107 TRP QB 41 no 100.0 99.1 7.903 7.972 0.069 8 0 no 0.235 0 0
1 108 VAL QG 15 no 80.0 99.0 0.007 0.007 0.000 14 7 no 0.037 0 0
1 109 PHE QB 49 no 85.0 76.6 0.536 0.700 0.163 7 2 yes 1.011 2 3
1 110 VAL QG 25 no 55.0 45.9 0.003 0.006 0.003 11 5 no 0.158 0 0
1 111 LYS QB 36 no 100.0 0.1 0.000 0.001 0.001 9 4 no 0.124 0 0
1 111 LYS QD 70 no 25.0 80.0 0.013 0.017 0.003 3 1 no 0.219 0 0
1 112 ARG QB 62 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.073 0 0
1 112 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 113 VAL QG 3 yes 95.0 97.6 0.179 0.183 0.004 20 13 no 0.204 0 0
stop_
save_
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