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 |
|
|
395958 |
1s6j   |
6103 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1s6j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 7.8
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 18.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 9.202
_Stereo_assign_list.Total_e_high_states 27.661
_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 SER QB 68 no 33.3 56.7 0.146 0.257 0.111 3 0 yes 1.291 1 1
1 5 HIS QB 36 no 26.7 61.7 0.132 0.214 0.082 5 0 no 0.863 0 1
1 6 ILE QG 88 no 20.0 94.6 0.066 0.070 0.004 2 0 no 0.173 0 0
1 7 ASP QB 74 no 73.3 58.8 0.321 0.546 0.225 3 1 yes 1.161 4 9
1 10 ASP QB 73 no 53.3 76.6 0.240 0.313 0.073 3 1 no 0.566 0 1
1 11 LYS QB 50 no 73.3 65.9 0.672 1.020 0.348 4 0 yes 1.133 4 4
1 11 LYS QD 99 no 40.0 69.3 0.120 0.173 0.053 1 0 no 0.611 0 2
1 11 LYS QG 87 no 66.7 48.1 0.231 0.481 0.250 2 0 yes 1.531 1 3
1 12 HIS QB 10 yes 86.7 74.9 0.917 1.225 0.308 8 0 yes 1.168 3 4
1 13 MET QB 86 no 93.3 95.7 0.014 0.015 0.001 2 0 no 0.463 0 0
1 13 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 GLU QB 78 no 66.7 66.3 0.311 0.468 0.158 3 2 no 0.826 0 4
1 15 GLU QG 72 no 33.3 93.6 0.091 0.097 0.006 3 1 no 0.146 0 0
1 16 ARG QB 66 no 93.3 82.5 0.006 0.008 0.001 3 0 no 0.224 0 0
1 16 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 ARG QG 71 no 60.0 42.6 0.029 0.067 0.039 3 1 no 0.906 0 1
1 17 LEU QB 41 yes 80.0 63.4 0.116 0.183 0.067 5 1 no 0.865 0 1
1 17 LEU QD 65 no 66.7 18.1 0.047 0.258 0.212 3 0 yes 1.405 1 3
1 18 SER QB 35 no 6.7 92.3 0.000 0.000 0.000 5 0 no 0.010 0 0
1 19 GLU QB 70 no 66.7 11.6 0.029 0.246 0.218 3 1 no 0.961 0 4
1 19 GLU QG 77 no 26.7 50.2 0.011 0.021 0.011 3 2 no 0.266 0 0
1 20 GLU QB 80 no 66.7 60.3 0.021 0.034 0.014 3 3 no 0.396 0 0
1 20 GLU QG 79 no 6.7 77.5 0.040 0.052 0.012 3 3 no 0.266 0 0
1 21 GLU QB 103 no 20.0 99.9 0.004 0.004 0.000 1 1 no 0.007 0 0
1 21 GLU QG 102 no 6.7 1.0 0.000 0.001 0.001 1 1 no 0.124 0 0
1 23 GLY QA 85 no 46.7 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 26 LYS QB 92 no 66.7 1.7 0.009 0.507 0.498 2 2 no 0.132 0 0
1 27 GLU QB 76 no 46.7 42.1 0.214 0.507 0.293 3 2 yes 1.177 5 7
1 27 GLU QG 97 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.021 0 0
1 28 LEU QB 64 no 73.3 68.1 0.031 0.045 0.014 3 0 no 0.407 0 0
1 28 LEU QD 49 no 26.7 58.2 0.013 0.022 0.009 4 0 no 0.200 0 0
1 29 PHE QB 63 no 6.7 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 LYS QB 69 no 73.3 60.0 0.200 0.333 0.133 3 1 no 0.597 0 3
1 30 LYS QD 90 no 33.3 28.4 0.005 0.018 0.013 2 1 no 0.438 0 0
1 30 LYS QE 96 no 93.3 67.5 0.021 0.031 0.010 1 0 no 0.589 0 1
1 30 LYS QG 84 no 73.3 45.6 0.155 0.340 0.185 2 0 yes 1.195 1 7
1 31 MET QB 26 no 13.3 100.0 0.050 0.050 0.000 6 0 no 0.010 0 0
1 31 MET QG 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ILE QG 54 no 26.7 86.2 0.013 0.015 0.002 4 1 no 0.168 0 0
1 33 ASP QB 2 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 35 ASP QB 19 no 33.3 30.5 0.001 0.003 0.002 7 2 no 0.105 0 0
1 36 ASN QB 45 no 93.3 95.8 0.008 0.008 0.000 5 2 no 0.229 0 0
1 37 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 GLY QA 25 yes 100.0 100.0 0.758 0.758 0.000 6 0 no 0.042 0 0
1 40 ILE QG 1 no 80.0 96.0 1.741 1.813 0.072 12 0 no 0.618 0 2
1 42 PHE QB 34 no 100.0 100.0 0.084 0.084 0.000 5 0 no 0.000 0 0
1 43 ASP QB 44 no 13.3 96.1 0.022 0.023 0.001 5 2 no 0.083 0 0
1 44 GLU QB 24 no 73.3 79.1 0.061 0.077 0.016 7 4 no 0.722 0 2
1 44 GLU QG 14 yes 93.3 99.8 1.167 1.169 0.002 8 4 no 0.095 0 0
1 45 LEU QB 11 no 100.0 99.7 0.387 0.388 0.001 8 1 no 0.079 0 0
1 45 LEU QD 9 yes 86.7 97.4 0.360 0.370 0.010 9 1 no 0.261 0 0
1 46 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 46 LYS QD 61 yes 86.7 69.3 0.107 0.154 0.047 3 0 no 0.603 0 2
1 46 LYS QG 60 yes 86.7 74.9 0.158 0.211 0.053 3 0 no 0.634 0 2
1 47 ASP QB 8 no 53.3 28.4 0.032 0.111 0.080 9 0 no 0.539 0 1
1 48 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 49 LEU QB 23 no 93.3 95.6 0.241 0.252 0.011 7 4 no 0.388 0 0
1 49 LEU QD 59 no 100.0 96.0 0.025 0.026 0.001 3 0 no 0.417 0 0
1 50 LYS QB 53 no 33.3 29.5 0.046 0.157 0.111 4 1 yes 1.158 1 1
1 50 LYS QD 83 no 13.3 30.6 0.025 0.082 0.057 2 0 no 0.921 0 1
1 50 LYS QG 43 no 93.3 29.6 0.003 0.010 0.007 5 2 no 0.388 0 0
1 51 ARG QB 56 no 20.0 93.3 0.016 0.017 0.001 4 2 no 0.110 0 0
1 51 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 VAL QG 6 no 73.3 89.0 0.776 0.872 0.096 10 1 no 0.788 0 2
1 53 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 SER QB 16 no 26.7 52.6 0.018 0.035 0.017 7 1 no 0.403 0 0
1 55 GLU QB 40 no 66.7 6.5 0.013 0.206 0.193 5 1 no 0.914 0 4
1 55 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 56 LEU QB 4 no 66.7 61.3 2.199 3.587 1.389 11 1 yes 1.397 12 14
1 56 LEU QD 52 no 13.3 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
1 57 MET QB 46 no 53.3 23.5 0.109 0.464 0.355 5 3 yes 1.153 2 9
1 57 MET QG 7 no 66.7 39.2 0.104 0.266 0.162 9 0 yes 1.224 2 4
1 58 GLU QB 93 no 40.0 32.6 0.011 0.033 0.022 1 0 no 0.298 0 0
1 58 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 SER QB 82 no 40.0 38.3 0.001 0.003 0.002 2 0 no 0.093 0 0
1 60 GLU QB 5 no 33.3 97.4 0.234 0.240 0.006 10 1 no 0.274 0 0
1 60 GLU QG 101 no 73.3 10.8 0.018 0.164 0.146 1 1 no 0.000 0 0
1 61 ILE QG 29 no 60.0 92.0 0.368 0.400 0.032 6 1 no 0.419 0 0
1 62 LYS QB 28 no 60.0 76.0 0.101 0.133 0.032 6 1 no 0.289 0 0
1 62 LYS QD 18 no 46.7 21.1 0.274 1.300 1.026 7 2 yes 1.373 8 16
1 62 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 LYS QG 12 no 60.0 41.0 0.548 1.335 0.787 8 3 yes 1.335 6 8
1 63 ASP QB 27 no 73.3 16.0 0.002 0.014 0.012 6 1 no 0.236 0 0
1 64 LEU QB 81 no 93.3 76.2 0.820 1.076 0.256 2 0 yes 1.860 1 2
1 64 LEU QD 39 no 93.3 60.3 0.010 0.017 0.007 5 1 no 0.335 0 0
1 65 MET QB 31 no 80.0 79.0 0.087 0.110 0.023 6 2 no 0.426 0 0
1 65 MET QG 21 no 40.0 63.4 0.561 0.884 0.324 7 3 yes 1.065 2 6
1 66 ASP QB 51 no 100.0 100.0 0.037 0.037 0.000 4 1 no 0.528 0 2
1 69 ASP QB 3 no 80.0 95.0 1.775 1.869 0.094 12 3 no 0.967 0 2
1 70 ILE QG 42 no 6.7 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 71 ASP QB 33 no 60.0 87.4 0.334 0.382 0.048 5 0 yes 1.426 3 3
1 72 LYS QB 58 no 40.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 72 LYS QD 57 no 33.3 18.8 0.049 0.260 0.211 3 0 yes 1.202 1 5
1 72 LYS QG 38 no 40.0 64.3 0.060 0.093 0.033 5 1 no 0.428 0 0
1 73 SER QB 15 no 93.3 92.7 0.062 0.066 0.005 7 1 no 0.269 0 0
1 74 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 76 ILE QG 48 yes 93.3 77.4 0.348 0.449 0.101 4 0 yes 1.229 1 1
1 77 ASP QB 22 no 93.3 65.2 0.000 0.000 0.000 7 4 no 0.070 0 0
1 78 TYR QB 20 no 60.0 84.1 0.014 0.016 0.003 7 3 no 0.104 0 0
1 79 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 80 GLU QB 13 no 100.0 98.9 0.000 0.000 0.000 8 4 no 0.070 0 0
1 80 GLU QG 30 no 33.3 99.9 0.006 0.006 0.000 6 2 no 0.009 0 0
1 81 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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