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 |
|
|
580333 |
4ch0   |
19652 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4ch0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 3.768
_Stereo_assign_list.Total_e_high_states 93.246
_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 5 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ARG QB 80 no 20.0 100.0 0.006 0.006 0.000 8 0 no 0.000 0 0
1 7 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 MET QB 51 no 66.7 58.6 0.163 0.277 0.115 16 0 no 0.733 0 2
1 9 MET QG 78 no 93.3 96.9 0.052 0.054 0.002 8 0 no 0.425 0 0
1 10 PHE QB 6 yes 93.3 94.7 0.636 0.672 0.036 32 4 no 0.366 0 0
1 12 LYS QB 10 no 100.0 100.0 2.001 2.002 0.000 30 2 no 0.035 0 0
1 12 LYS QE 41 no 26.7 57.5 0.089 0.155 0.066 20 4 no 0.616 0 2
1 12 LYS QG 13 no 80.0 50.4 0.087 0.172 0.085 30 8 no 0.505 0 2
1 14 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLY QA 29 no 100.0 100.0 0.687 0.687 0.000 22 4 no 0.000 0 0
1 17 GLY QA 61 no 100.0 100.0 2.508 2.508 0.000 12 0 no 0.000 0 0
1 18 LEU QB 3 no 100.0 100.0 2.252 2.252 0.001 42 24 no 0.052 0 0
1 18 LEU QD 1 no 100.0 99.9 20.619 20.630 0.010 58 26 no 0.124 0 0
1 19 PRO QB 59 no 100.0 79.5 0.006 0.008 0.002 14 6 no 0.057 0 0
1 19 PRO QD 2 no 100.0 95.8 6.130 6.397 0.267 50 38 no 0.173 0 0
1 19 PRO QG 43 no 46.7 97.2 0.016 0.017 0.000 20 14 no 0.046 0 0
1 20 TYR QB 47 no 86.7 0.0 0.000 0.314 0.314 18 4 no 0.867 0 6
1 21 HIS QB 70 no 60.0 45.7 0.226 0.494 0.268 10 0 no 0.844 0 14
1 23 SER QB 57 no 100.0 99.8 0.282 0.282 0.001 14 0 no 0.058 0 0
1 24 ASP QB 50 no 73.3 100.0 0.044 0.044 0.000 16 0 no 0.000 0 0
1 25 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QG 85 no 13.3 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 27 LEU QB 12 no 100.0 100.0 1.821 1.821 0.000 30 8 no 0.000 0 0
1 27 LEU QD 7 no 100.0 100.0 11.693 11.693 0.000 32 10 no 0.000 0 0
1 28 HIS QB 38 no 100.0 100.0 0.366 0.366 0.000 20 0 no 0.000 0 0
1 29 GLU QB 40 no 73.3 100.0 0.053 0.053 0.000 20 4 no 0.000 0 0
1 29 GLU QG 54 no 53.3 78.9 0.072 0.091 0.019 16 4 no 0.232 0 0
1 30 TYR QB 16 no 26.7 100.0 0.028 0.028 0.000 26 0 no 0.000 0 0
1 31 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.000 0 0
1 32 GLU QB 42 no 80.0 45.3 0.017 0.039 0.021 20 8 no 0.537 0 2
1 32 GLU QG 33 yes 86.7 92.5 1.517 1.639 0.122 22 8 no 0.847 0 2
1 33 GLN QE 77 no 40.0 100.0 0.202 0.202 0.000 10 8 no 0.000 0 0
1 33 GLN QG 11 no 53.3 75.3 0.103 0.137 0.034 30 8 no 0.557 0 4
1 34 PHE QB 9 no 26.7 100.0 0.061 0.061 0.000 30 2 no 0.000 0 0
1 35 GLY QA 53 no 100.0 100.0 1.223 1.223 0.000 16 4 no 0.000 0 0
1 36 ASP QB 65 yes 80.0 91.6 0.440 0.480 0.040 12 4 no 0.362 0 0
1 38 GLU QB 21 no 100.0 100.0 2.318 2.318 0.000 24 0 no 0.009 0 0
1 39 GLU QG 69 no 13.3 95.2 0.059 0.062 0.003 10 0 no 0.150 0 0
1 45 ASP QB 44 yes 93.3 82.5 0.170 0.207 0.036 18 0 no 0.516 0 2
1 47 ASN QB 30 no 20.0 99.9 0.067 0.067 0.000 22 6 no 0.021 0 0
1 47 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 49 GLN QE 94 no 6.7 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 50 LYS QB 56 no 86.7 85.7 0.011 0.013 0.002 14 0 no 0.116 0 0
1 50 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 SER QB 23 no 46.7 5.6 0.035 0.615 0.581 24 4 no 0.951 0 14
1 52 ARG QB 18 no 100.0 100.0 0.001 0.001 0.000 26 8 no 0.091 0 0
1 52 ARG QD 76 no 100.0 100.0 0.061 0.061 0.000 10 8 no 0.561 0 2
1 52 ARG QG 88 no 86.7 86.8 1.533 1.767 0.234 4 0 yes 1.195 2 4
1 53 GLY QA 8 no 93.3 99.4 0.436 0.439 0.003 32 12 no 0.065 0 0
1 54 TYR QB 17 no 86.7 100.0 0.021 0.021 0.000 26 4 no 0.000 0 0
1 55 GLY QA 14 no 100.0 100.0 0.028 0.028 0.000 28 6 no 0.205 0 0
1 56 PHE QB 22 no 53.3 97.8 0.043 0.044 0.001 24 2 no 0.059 0 0
1 59 MET QB 37 no 100.0 100.0 1.644 1.644 0.000 20 0 no 0.000 0 0
1 59 MET QG 36 no 46.7 99.8 0.498 0.499 0.001 20 0 no 0.060 0 0
1 60 LYS QB 46 no 86.7 89.8 4.261 4.746 0.484 18 4 no 0.362 0 0
1 61 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 62 ARG QG 64 no 86.7 36.0 0.010 0.027 0.017 12 4 no 0.314 0 0
1 64 SER QB 45 no 60.0 24.7 0.129 0.523 0.394 18 4 no 0.678 0 8
1 66 GLU QB 74 no 100.0 99.5 0.095 0.095 0.000 10 4 no 0.523 0 4
1 66 GLU QG 52 no 60.0 75.2 0.482 0.641 0.159 16 4 no 0.931 0 12
1 67 ARG QB 20 no 100.0 92.5 1.071 1.158 0.087 26 10 no 0.506 0 2
1 67 ARG QD 27 no 53.3 63.6 0.304 0.477 0.173 24 12 yes 1.141 2 10
1 67 ARG QG 58 no 53.3 99.9 0.311 0.311 0.000 14 4 no 0.038 0 0
1 69 CYS QB 49 no 80.0 20.4 0.006 0.032 0.025 16 0 no 0.256 0 0
1 70 LYS QB 84 no 73.3 99.9 1.061 1.062 0.001 6 0 no 0.086 0 0
1 70 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASP QB 72 no 26.7 100.0 0.149 0.149 0.000 10 2 no 0.000 0 0
1 72 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 72 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
1 73 ASN QB 48 no 13.3 100.0 0.001 0.001 0.000 18 10 no 0.000 0 0
1 73 ASN QD 32 no 100.0 99.8 0.303 0.304 0.001 22 8 no 0.058 0 0
1 74 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 74 PRO QD 5 no 100.0 100.0 0.818 0.818 0.000 34 8 no 0.000 0 0
1 77 ASP QB 15 no 100.0 99.1 0.849 0.856 0.008 28 12 no 0.124 0 0
1 78 GLY QA 68 no 100.0 100.0 0.955 0.955 0.000 10 0 no 0.011 0 0
1 79 ARG QB 25 yes 100.0 91.2 0.445 0.488 0.043 24 10 no 0.231 0 0
1 79 ARG QD 67 no 86.7 41.4 0.009 0.021 0.012 12 12 no 0.231 0 0
1 79 ARG QG 75 no 6.7 92.1 0.046 0.050 0.004 10 6 no 0.173 0 0
1 80 LYS QB 62 no 13.3 100.0 0.003 0.003 0.000 12 2 no 0.000 0 0
1 80 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASN QB 24 no 26.7 100.0 0.103 0.103 0.000 24 6 no 0.000 0 0
1 82 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 84 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 84 ASN QD 66 no 100.0 100.0 0.040 0.040 0.000 12 10 no 0.522 0 2
1 85 LEU QD 4 no 100.0 100.0 9.927 9.929 0.002 34 0 no 0.114 0 0
1 87 TYR QB 35 no 93.3 99.9 0.165 0.166 0.000 20 0 no 0.040 0 0
1 88 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 88 LEU QD 19 no 100.0 99.5 7.257 7.297 0.040 26 10 no 0.522 0 2
1 89 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 LYS QB 71 no 66.7 91.3 0.274 0.300 0.026 10 2 no 0.444 0 0
1 92 PRO QB 63 no 46.7 99.5 0.046 0.046 0.000 12 4 no 0.043 0 0
1 92 PRO QD 95 no 13.3 53.7 0.030 0.057 0.026 2 2 no 0.444 0 0
1 92 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 95 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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