NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443963 |
2kg6   |
16196 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kg6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 5.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.205
_Stereo_assign_list.Total_e_high_states 108.560
_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 67 no 95.0 65.0 0.048 0.073 0.026 15 7 no 0.701 0 1
1 4 LEU QD 18 yes 100.0 100.0 4.121 4.122 0.001 36 18 no 0.100 0 0
1 5 LEU QB 21 no 100.0 99.9 1.177 1.178 0.001 35 23 no 0.055 0 0
1 5 LEU QD 12 no 100.0 100.0 9.086 9.087 0.001 40 16 no 0.099 0 0
1 8 ASP QB 95 no 10.0 12.3 0.000 0.001 0.001 4 4 no 0.088 0 0
1 9 ASP QB 22 no 100.0 99.3 1.227 1.236 0.009 34 17 no 0.176 0 0
1 10 LEU QB 24 no 100.0 99.9 0.386 0.387 0.000 32 19 no 0.025 0 0
1 10 LEU QD 2 no 100.0 98.5 5.398 5.478 0.080 72 48 no 0.566 0 2
1 11 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 11 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 22 5 no 0.000 0 0
1 12 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 12 ARG QD 78 no 5.0 100.0 0.003 0.003 0.000 11 5 no 0.000 0 0
1 12 ARG QG 70 no 95.0 96.2 0.192 0.199 0.008 13 3 no 0.277 0 0
1 14 LEU QB 51 no 90.0 99.9 0.090 0.090 0.000 22 12 no 0.226 0 0
1 14 LEU QD 5 no 85.0 79.5 1.005 1.263 0.258 64 35 no 0.758 0 9
1 15 VAL QG 16 no 100.0 99.7 8.271 8.298 0.027 36 16 no 0.154 0 0
1 16 GLU QB 62 no 80.0 74.5 0.231 0.310 0.079 18 10 no 0.719 0 2
1 16 GLU QG 57 no 35.0 95.7 0.006 0.007 0.000 19 9 no 0.049 0 0
1 17 SER QB 32 no 60.0 84.4 0.617 0.732 0.114 29 11 no 0.590 0 1
1 19 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 GLU QB 82 no 5.0 3.3 0.000 0.002 0.002 9 1 no 0.172 0 0
1 23 GLY QA 103 no 45.0 42.0 0.062 0.147 0.085 1 1 no 0.235 0 0
1 25 ASP QB 80 no 60.0 37.4 0.119 0.317 0.199 10 2 no 0.051 0 0
1 26 LEU QB 49 no 50.0 99.5 0.106 0.106 0.001 22 10 no 0.226 0 0
1 26 LEU QD 6 no 95.0 93.8 12.270 13.087 0.817 54 26 yes 1.354 1 8
1 27 SER QB 90 no 65.0 86.8 0.244 0.282 0.037 7 0 no 0.946 0 9
1 28 GLY QA 87 no 95.0 96.3 0.003 0.003 0.000 8 4 no 0.230 0 0
1 29 ASP QB 85 no 55.0 42.1 0.147 0.350 0.203 9 3 no 0.230 0 0
1 30 PHE QB 9 yes 85.0 39.6 0.482 1.217 0.735 44 23 yes 1.256 1 6
1 31 LEU QB 26 no 90.0 81.5 0.071 0.087 0.016 32 21 no 0.451 0 0
1 31 LEU QD 8 no 35.0 10.4 0.209 2.011 1.802 52 26 yes 1.764 12 38
1 32 ASP QB 73 no 70.0 47.7 0.008 0.017 0.009 12 6 no 0.233 0 0
1 33 LEU QB 43 no 70.0 100.0 0.000 0.000 0.000 24 9 no 0.000 0 0
1 33 LEU QD 42 yes 100.0 99.7 0.931 0.933 0.002 25 13 no 0.062 0 0
1 34 ARG QB 35 no 100.0 99.7 0.249 0.250 0.001 29 16 no 0.108 0 0
1 34 ARG QD 53 no 95.0 96.0 0.001 0.001 0.000 20 9 no 0.108 0 0
1 34 ARG QG 48 no 80.0 99.9 0.801 0.802 0.001 22 8 no 0.085 0 0
1 35 PHE QB 34 no 100.0 100.0 2.011 2.011 0.000 29 14 no 0.000 0 0
1 36 GLU QB 89 no 65.0 51.5 0.016 0.032 0.015 7 0 no 0.244 0 0
1 37 ASP QB 50 no 95.0 100.0 0.059 0.059 0.000 22 12 no 0.053 0 0
1 38 ILE QG 13 no 100.0 100.0 2.147 2.147 0.000 39 13 no 0.040 0 0
1 39 GLY QA 88 no 15.0 99.9 0.017 0.017 0.000 7 0 no 0.016 0 0
1 40 TYR QB 11 yes 100.0 99.5 0.462 0.464 0.003 42 25 no 0.175 0 0
1 41 ASP QB 61 no 55.0 58.5 1.152 1.969 0.817 18 7 yes 1.450 2 8
1 42 SER QB 91 no 75.0 82.4 0.335 0.406 0.072 7 2 no 0.050 0 0
1 43 LEU QB 86 no 100.0 100.0 0.299 0.299 0.000 8 3 no 0.000 0 0
1 43 LEU QD 84 no 90.0 96.3 0.356 0.370 0.014 9 3 no 0.379 0 0
1 45 LEU QB 10 no 30.0 24.0 0.106 0.442 0.336 43 19 yes 1.970 3 6
1 45 LEU QD 3 no 100.0 90.8 1.763 1.941 0.178 69 30 no 0.280 0 0
1 46 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 46 MET QG 20 no 90.0 83.4 0.163 0.195 0.032 35 20 no 0.417 0 0
1 47 GLU QB 39 no 100.0 97.5 0.595 0.610 0.015 27 17 no 0.172 0 0
1 47 GLU QG 71 no 90.0 65.9 0.000 0.000 0.000 12 4 no 0.060 0 0
1 51 ARG QB 23 no 70.0 92.8 0.121 0.130 0.009 33 21 no 0.876 0 3
1 51 ARG QD 56 no 20.0 64.9 0.090 0.139 0.049 19 8 no 0.884 0 1
1 51 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 52 LEU QB 28 no 100.0 93.9 1.809 1.927 0.118 31 15 no 0.876 0 3
1 52 LEU QD 1 no 100.0 100.0 9.281 9.284 0.003 72 44 no 0.071 0 0
1 53 GLU QB 38 no 100.0 98.4 1.005 1.021 0.016 28 14 no 0.450 0 0
1 53 GLU QG 14 no 100.0 100.0 0.218 0.218 0.000 39 25 no 0.009 0 0
1 54 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 ARG QB 27 no 95.0 100.0 0.382 0.383 0.000 31 14 no 0.039 0 0
1 55 ARG QD 52 no 95.0 70.7 0.001 0.002 0.000 21 12 no 0.170 0 0
1 55 ARG QG 46 no 95.0 96.8 0.089 0.092 0.003 23 16 no 0.703 0 1
1 56 TYR QB 17 no 100.0 99.9 0.411 0.412 0.001 36 17 no 0.049 0 0
1 57 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 58 VAL QG 15 no 95.0 95.8 0.697 0.727 0.030 38 15 no 0.513 0 1
1 59 SER QB 76 no 80.0 50.2 0.012 0.024 0.012 11 1 no 0.331 0 0
1 60 ILE QG 60 no 80.0 61.1 0.734 1.202 0.468 18 5 yes 1.573 4 4
1 61 PRO QB 66 no 100.0 99.8 0.323 0.323 0.001 15 6 no 0.115 0 0
1 61 PRO QD 41 no 100.0 100.0 0.531 0.531 0.000 25 9 no 0.005 0 0
1 62 ASP QB 65 no 15.0 4.8 0.000 0.007 0.007 16 11 no 0.315 0 0
1 63 ASP QB 77 no 20.0 34.5 0.004 0.010 0.007 11 5 no 0.315 0 0
1 64 VAL QG 33 no 100.0 99.9 0.711 0.712 0.001 29 14 no 0.111 0 0
1 66 GLY QA 58 no 5.0 99.4 0.000 0.000 0.000 19 12 no 0.005 0 0
1 67 ARG QB 63 no 100.0 100.0 0.064 0.064 0.000 17 3 no 0.568 0 1
1 68 VAL QG 7 no 100.0 99.1 6.726 6.790 0.064 53 19 no 0.568 0 1
1 69 ASP QB 69 no 45.0 75.3 0.288 0.383 0.095 13 3 no 0.956 0 9
1 71 PRO QB 37 no 100.0 71.3 2.769 3.881 1.112 28 14 no 0.176 0 0
1 71 PRO QD 40 no 50.0 100.0 0.002 0.002 0.000 26 9 no 0.000 0 0
1 71 PRO QG 36 no 45.0 99.3 0.011 0.011 0.000 28 13 no 0.033 0 0
1 72 ARG QB 29 no 70.0 30.7 0.028 0.091 0.063 31 22 no 0.568 0 1
1 72 ARG QD 59 no 15.0 55.7 0.020 0.036 0.016 19 15 no 0.451 0 0
1 72 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 72 ARG QH1 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 ARG QH2 98 no 45.0 1.4 0.000 0.000 0.000 2 2 no 0.025 0 0
1 73 GLU QB 54 no 100.0 99.9 0.228 0.228 0.000 20 10 no 0.058 0 0
1 73 GLU QG 68 no 80.0 98.3 0.043 0.043 0.001 14 5 no 0.926 0 1
1 74 LEU QB 19 no 100.0 98.5 3.160 3.210 0.049 35 10 no 0.063 0 0
1 74 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 LEU QB 25 no 100.0 100.0 0.682 0.682 0.000 32 20 no 0.040 0 0
1 75 LEU QD 4 no 100.0 100.0 4.426 4.427 0.001 65 48 no 0.063 0 0
1 76 ASP QB 83 no 65.0 99.8 0.006 0.006 0.000 9 2 no 0.017 0 0
1 77 LEU QB 44 no 100.0 99.8 0.274 0.274 0.000 24 12 no 0.065 0 0
1 77 LEU QD 79 no 45.0 100.0 0.009 0.009 0.000 11 9 no 0.000 0 0
1 78 ILE QG 55 no 100.0 100.0 0.437 0.437 0.000 19 6 no 0.000 0 0
1 79 ASN QB 45 no 100.0 100.0 0.114 0.114 0.000 23 13 no 0.002 0 0
1 79 ASN QD 31 no 30.0 84.2 0.139 0.165 0.026 30 23 no 0.701 0 1
1 80 GLY QA 100 no 100.0 100.0 0.450 0.450 0.000 1 0 no 0.000 0 0
1 82 LEU QB 64 no 100.0 100.0 0.235 0.235 0.000 16 7 no 0.000 0 0
1 82 LEU QD 30 no 100.0 100.0 6.673 6.675 0.002 30 15 no 0.100 0 0
1 84 GLU QB 74 no 55.0 67.7 0.104 0.154 0.050 12 7 no 0.898 0 1
1 84 GLU QG 81 no 85.0 60.0 0.006 0.011 0.004 10 5 no 0.238 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 8:09:10 PM GMT (wattos1)