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 |
|
|
443999 |
2kg8   |
16197 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kg8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 5.8
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 11.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.530
_Stereo_assign_list.Total_e_high_states 119.888
_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 4 LEU QB 68 no 100.0 95.3 0.138 0.144 0.007 15 8 no 0.191 0 0
1 4 LEU QD 9 no 70.0 49.2 0.876 1.783 0.906 47 30 yes 1.924 12 29
1 5 LEU QB 19 no 100.0 97.2 2.870 2.951 0.081 36 24 no 0.475 0 0
1 5 LEU QD 25 no 90.0 92.6 6.619 7.150 0.531 33 13 yes 2.046 2 8
1 8 ASP QB 99 no 10.0 1.5 0.000 0.011 0.011 3 3 no 0.046 0 0
1 9 ASP QB 17 no 70.0 28.3 0.021 0.074 0.053 36 17 no 0.576 0 3
1 10 LEU QB 42 no 95.0 8.3 0.013 0.163 0.149 25 15 yes 1.591 1 1
1 10 LEU QD 2 no 95.0 88.9 1.068 1.201 0.133 77 53 no 0.908 0 4
1 11 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 11 ARG QD 89 no 15.0 76.9 0.054 0.070 0.016 8 2 no 0.391 0 0
1 11 ARG QG 50 no 85.0 72.0 0.009 0.013 0.004 22 7 no 0.148 0 0
1 12 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 12 ARG QD 78 no 35.0 48.0 0.099 0.207 0.107 12 9 no 0.679 0 4
1 12 ARG QG 58 no 75.0 17.7 0.001 0.003 0.003 17 4 no 0.117 0 0
1 14 LEU QB 49 no 20.0 5.8 0.002 0.030 0.028 23 11 no 0.587 0 1
1 14 LEU QD 6 no 95.0 94.6 6.616 6.990 0.374 60 34 yes 1.315 2 9
1 15 VAL QG 16 no 100.0 98.1 7.182 7.318 0.136 37 12 no 0.019 0 0
1 16 GLU QB 55 no 75.0 53.6 0.161 0.300 0.139 19 11 no 0.897 0 4
1 16 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.029 0 0
1 17 SER QB 28 no 90.0 26.3 0.033 0.125 0.092 29 10 no 0.499 0 0
1 20 GLU QB 71 yes 85.0 98.9 0.224 0.227 0.002 14 3 no 0.138 0 0
1 23 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 ASP QB 70 no 10.0 46.2 0.002 0.003 0.002 14 2 no 0.100 0 0
1 26 LEU QB 67 no 95.0 98.7 0.009 0.009 0.000 15 7 no 0.016 0 0
1 26 LEU QD 11 no 95.0 89.0 10.712 12.040 1.328 44 17 yes 2.014 10 18
1 27 SER QB 92 no 65.0 67.9 0.076 0.112 0.036 6 0 no 0.427 0 0
1 28 GLY QA 94 no 5.0 99.9 0.000 0.000 0.000 4 0 no 0.002 0 0
1 29 ASP QB 91 no 70.0 9.4 0.000 0.002 0.002 7 0 no 0.145 0 0
1 30 PHE QB 12 yes 80.0 79.0 0.505 0.638 0.134 42 21 no 0.679 0 5
1 31 LEU QB 35 no 30.0 85.1 0.089 0.104 0.016 28 17 yes 1.408 1 1
1 31 LEU QD 5 no 95.0 91.8 5.384 5.863 0.479 64 39 yes 1.379 2 10
1 32 ASP QB 86 no 10.0 16.7 0.005 0.032 0.026 10 5 no 0.028 0 0
1 33 LEU QB 51 no 95.0 69.1 0.174 0.252 0.078 22 9 no 0.968 0 2
1 33 LEU QD 46 no 60.0 13.7 0.250 1.829 1.579 24 12 yes 1.821 7 28
1 34 ARG QB 39 no 100.0 100.0 0.036 0.036 0.000 26 11 no 0.002 0 0
1 34 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 17 12 no 0.000 0 0
1 34 ARG QG 43 no 90.0 99.0 0.073 0.074 0.001 24 8 no 0.085 0 0
1 35 PHE QB 34 no 100.0 99.0 1.038 1.049 0.011 28 12 no 0.446 0 0
1 36 GLU QB 82 no 50.0 89.5 0.007 0.008 0.001 10 2 no 0.078 0 0
1 37 ASP QB 48 no 95.0 89.9 0.030 0.033 0.003 23 11 no 0.180 0 0
1 38 ILE QG 10 no 100.0 75.9 0.920 1.211 0.292 44 17 no 0.033 0 0
1 39 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 40 TYR QB 15 yes 85.0 88.8 0.194 0.219 0.025 38 25 no 0.472 0 0
1 41 ASP QB 83 no 50.0 0.6 0.001 0.108 0.107 10 3 no 0.679 0 4
1 42 SER QB 88 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.140 0 0
1 43 LEU QB 85 yes 100.0 100.0 0.291 0.291 0.000 10 4 no 0.016 0 0
1 43 LEU QD 84 no 40.0 37.1 0.601 1.621 1.020 10 4 no 0.685 0 4
1 45 LEU QB 20 no 100.0 99.9 0.322 0.323 0.000 35 17 no 0.062 0 0
1 45 LEU QD 4 no 90.0 84.8 0.636 0.750 0.114 67 26 no 0.801 0 3
1 46 MET QB 81 no 25.0 100.0 0.008 0.008 0.000 11 9 no 0.000 0 0
1 46 MET QG 23 no 100.0 92.0 0.890 0.967 0.077 35 20 no 0.499 0 0
1 47 GLU QB 32 no 100.0 98.9 1.319 1.334 0.014 29 22 no 0.226 0 0
1 47 GLU QG 61 no 85.0 26.5 0.360 1.358 0.999 17 10 yes 1.569 5 19
1 51 ARG QB 18 no 35.0 47.8 0.028 0.058 0.030 36 23 no 0.995 0 1
1 51 ARG QD 60 no 35.0 0.8 0.001 0.108 0.107 17 10 no 0.679 0 4
1 51 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 52 LEU QB 26 no 100.0 85.7 0.341 0.398 0.057 33 18 no 0.995 0 1
1 52 LEU QD 1 no 100.0 91.4 10.768 11.784 1.016 80 53 yes 1.647 8 22
1 53 GLU QB 30 no 90.0 92.4 0.995 1.077 0.081 29 15 no 0.753 0 1
1 53 GLU QG 21 no 35.0 56.5 0.054 0.096 0.042 35 18 no 0.402 0 0
1 54 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 ARG QB 33 no 85.0 98.0 0.106 0.108 0.002 28 12 no 0.207 0 0
1 55 ARG QD 57 no 85.0 54.9 0.047 0.085 0.038 18 12 no 0.829 0 1
1 55 ARG QG 53 no 90.0 72.4 0.040 0.055 0.015 20 13 no 0.475 0 0
1 56 TYR QB 29 no 100.0 100.0 0.422 0.422 0.000 29 12 no 0.023 0 0
1 57 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 58 VAL QG 8 no 35.0 50.9 0.115 0.227 0.111 48 22 yes 1.197 1 5
1 59 SER QB 69 yes 90.0 88.6 0.135 0.152 0.017 14 2 no 0.200 0 0
1 60 ILE QG 72 no 70.0 70.2 0.099 0.141 0.042 13 4 no 0.019 0 0
1 61 PRO QB 59 no 100.0 99.9 0.636 0.636 0.001 17 8 no 0.124 0 0
1 61 PRO QD 44 no 100.0 100.0 0.578 0.578 0.000 24 10 no 0.006 0 0
1 61 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 ASP QB 80 no 55.0 4.9 0.007 0.147 0.139 11 7 no 0.679 0 4
1 63 ASP QB 79 no 30.0 52.7 0.012 0.022 0.010 11 6 no 0.272 0 0
1 64 VAL QG 14 no 100.0 99.9 2.380 2.383 0.003 38 20 no 0.148 0 0
1 66 GLY QA 66 no 85.0 95.1 0.048 0.051 0.002 15 5 no 0.499 0 0
1 67 ARG QB 56 no 80.0 87.2 0.094 0.108 0.014 18 3 no 0.683 0 3
1 68 VAL QG 7 no 100.0 99.0 12.920 13.044 0.124 52 23 no 0.683 0 3
1 69 ASP QB 76 no 65.0 88.9 0.491 0.553 0.062 12 2 yes 0.957 0 13
1 71 PRO QB 27 no 100.0 95.2 2.497 2.624 0.127 31 15 no 0.140 0 0
1 71 PRO QD 38 no 100.0 95.6 0.180 0.188 0.008 26 10 no 0.003 0 0
1 71 PRO QG 37 no 80.0 99.7 0.020 0.020 0.000 27 15 no 0.032 0 0
1 72 ARG QB 31 yes 85.0 94.1 0.130 0.138 0.008 29 18 no 0.267 0 0
1 72 ARG QD 75 no 50.0 84.9 0.004 0.004 0.001 13 10 no 0.105 0 0
1 72 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 72 ARG QH1 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 ARG QH2 98 no 30.0 0.3 0.000 0.001 0.001 3 3 no 0.105 0 0
1 73 GLU QB 40 no 100.0 99.6 0.309 0.310 0.001 26 13 no 0.079 0 0
1 73 GLU QG 54 no 100.0 100.0 0.003 0.003 0.000 19 10 no 0.224 0 0
1 74 LEU QB 24 no 100.0 99.9 2.820 2.824 0.004 34 9 no 0.090 0 0
1 74 LEU QD 93 no 5.0 100.0 0.077 0.077 0.000 5 4 no 0.000 0 0
1 75 LEU QB 41 no 100.0 99.8 0.956 0.958 0.002 26 15 no 0.184 0 0
1 75 LEU QD 3 no 100.0 99.2 5.749 5.797 0.048 72 54 no 0.600 0 1
1 76 ASP QB 77 no 45.0 1.9 0.000 0.015 0.015 12 4 no 0.505 0 1
1 77 LEU QB 52 no 100.0 98.6 0.289 0.293 0.004 20 10 no 0.121 0 0
1 77 LEU QD 65 no 100.0 99.9 5.476 5.479 0.003 16 13 no 0.197 0 0
1 78 ILE QG 47 no 100.0 95.4 0.453 0.475 0.022 23 5 no 0.000 0 0
1 79 ASN QB 45 no 90.0 86.5 0.223 0.257 0.035 24 12 no 0.111 0 0
1 79 ASN QD 13 no 65.0 87.6 0.148 0.168 0.021 40 24 no 0.437 0 0
1 80 GLY QA 101 no 100.0 100.0 0.483 0.483 0.000 1 0 no 0.000 0 0
1 82 LEU QB 36 no 100.0 84.9 0.816 0.960 0.145 27 14 no 0.436 0 0
1 82 LEU QD 22 no 100.0 100.0 7.353 7.353 0.000 35 20 no 0.180 0 0
1 84 GLU QB 73 no 60.0 74.2 0.133 0.179 0.046 13 6 no 0.606 0 3
1 84 GLU QG 87 no 90.0 66.3 0.005 0.008 0.003 9 3 no 0.222 0 0
stop_
save_
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