NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484684 |
2jnz   |
15134 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jnz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 9.0
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 10.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 37.908
_Stereo_assign_list.Total_e_high_states 284.698
_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 GLN QB 87 yes 100.0 100.0 3.546 3.546 0.000 10 0 no 0.040 0 0
1 15 VAL QG 6 no 55.0 74.4 5.960 8.007 2.047 42 11 yes 1.695 8 46
1 17 PHE QB 39 no 100.0 99.0 2.085 2.106 0.022 17 2 no 0.029 0 0
1 20 GLN QB 106 no 55.0 100.0 0.028 0.028 0.000 6 4 no 0.000 0 0
1 20 GLN QE 60 no 25.0 100.0 0.148 0.148 0.000 14 4 no 0.005 0 0
1 22 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.015 0 0
1 23 SER QB 51 no 70.0 93.5 0.061 0.065 0.004 15 3 no 0.659 0 2
1 24 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 25 PRO QB 83 no 70.0 100.0 0.206 0.206 0.000 11 7 no 0.000 0 0
1 25 PRO QD 55 no 100.0 100.0 0.015 0.015 0.000 15 10 no 0.000 0 0
1 25 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.030 0 0
1 26 LYS QB 80 yes 85.0 79.8 0.981 1.229 0.248 12 4 yes 1.050 3 6
1 26 LYS QG 61 no 100.0 91.2 0.002 0.002 0.000 14 7 no 0.040 0 0
1 28 LEU QB 78 no 85.0 100.0 0.153 0.153 0.000 12 3 no 0.015 0 0
1 28 LEU QD 4 no 50.0 19.1 1.370 7.188 5.818 44 18 yes 2.053 45 61
1 29 VAL QG 14 no 100.0 99.8 17.478 17.506 0.028 27 8 no 0.016 0 0
1 30 LEU QB 58 no 85.0 59.9 1.109 1.851 0.742 14 2 no 0.004 0 0
1 30 LEU QD 8 yes 95.0 93.4 19.359 20.729 1.370 36 6 yes 2.078 8 16
1 31 ASP QB 81 no 95.0 100.0 0.392 0.392 0.000 11 2 no 0.000 0 0
1 32 ILE QG 45 yes 85.0 67.3 2.162 3.214 1.052 16 4 no 0.554 0 3
1 33 LYS QG 99 no 5.0 97.1 0.000 0.000 0.000 8 0 no 0.015 0 0
1 34 TYR QB 24 no 100.0 0.0 0.000 2.459 2.459 21 3 no 0.123 0 0
1 36 ARG QD 53 no 45.0 54.5 0.001 0.002 0.001 15 6 no 0.124 0 0
1 36 ARG QG 56 no 85.0 100.0 0.076 0.076 0.000 15 11 no 0.005 0 0
1 37 PRO QB 94 no 100.0 100.0 0.216 0.216 0.000 9 5 no 0.022 0 0
1 37 PRO QD 22 no 100.0 100.0 0.011 0.011 0.000 23 10 no 0.434 0 0
1 37 PRO QG 90 no 100.0 100.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 38 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.044 0 0
1 40 SER QB 74 no 90.0 83.5 1.072 1.285 0.212 12 0 yes 1.069 2 4
1 41 LEU QB 37 no 95.0 97.0 0.553 0.570 0.017 18 4 no 0.175 0 0
1 41 LEU QD 13 no 60.0 31.1 2.414 7.750 5.336 29 9 yes 1.913 34 72
1 43 GLU QB 91 no 100.0 100.0 2.628 2.628 0.000 9 0 no 0.019 0 0
1 44 VAL QG 1 no 100.0 94.7 20.993 22.160 1.167 52 17 no 0.996 0 1
1 45 GLU QB 59 no 45.0 86.0 0.219 0.254 0.036 14 3 no 0.438 0 0
1 46 LEU QB 12 no 100.0 99.4 3.735 3.759 0.024 29 6 no 0.029 0 0
1 46 LEU QD 9 no 50.0 6.8 0.146 2.153 2.007 34 12 yes 1.507 11 39
1 47 ARG QB 17 no 75.0 85.8 0.801 0.934 0.132 26 12 no 0.834 0 4
1 47 ARG QD 68 no 100.0 94.0 0.984 1.047 0.063 13 5 no 0.603 0 2
1 47 ARG QG 38 no 95.0 97.1 0.023 0.024 0.001 18 7 no 0.412 0 0
1 48 GLN QB 27 no 100.0 99.4 2.170 2.184 0.013 21 8 no 0.038 0 0
1 48 GLN QE 36 no 100.0 100.0 1.888 1.888 0.000 19 13 no 0.018 0 0
1 48 GLN QG 30 no 25.0 24.5 0.069 0.282 0.213 20 11 no 0.706 0 6
1 49 HIS QB 47 no 70.0 48.7 0.051 0.105 0.054 16 5 no 0.411 0 0
1 50 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 51 SER QB 65 no 100.0 100.0 0.001 0.001 0.000 13 2 no 0.035 0 0
1 52 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 109 no 70.0 99.3 0.034 0.034 0.000 4 2 no 0.070 0 0
1 53 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 PRO QB 50 no 15.0 63.7 0.382 0.599 0.218 16 8 no 0.000 0 0
1 56 PRO QD 28 no 15.0 65.7 0.234 0.356 0.122 21 9 no 0.000 0 0
1 56 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 57 LEU QB 33 no 100.0 100.0 0.003 0.003 0.000 19 5 no 0.234 0 0
1 57 LEU QD 3 no 85.0 80.4 25.819 32.131 6.312 46 18 yes 2.450 35 52
1 59 LYS QB 79 no 100.0 98.7 0.095 0.096 0.001 12 4 no 0.033 0 0
1 59 LYS QE 52 no 25.0 99.2 0.001 0.001 0.000 15 6 no 0.008 0 0
1 59 LYS QG 43 no 55.0 2.2 0.000 0.001 0.001 17 6 no 0.033 0 0
1 60 LYS QB 42 no 35.0 96.6 0.024 0.024 0.001 17 5 no 0.035 0 0
1 60 LYS QG 88 no 5.0 32.7 0.000 0.000 0.000 10 4 no 0.030 0 0
1 61 GLY QA 93 no 60.0 99.3 0.058 0.058 0.000 9 2 no 0.089 0 0
1 62 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.030 0 0
1 63 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.034 0 0
1 64 TRP QB 7 no 100.0 69.3 13.340 19.242 5.902 38 10 no 0.877 0 2
1 66 VAL QG 20 no 100.0 100.0 15.146 15.149 0.003 24 7 no 0.063 0 0
1 68 SER QB 23 no 5.0 15.3 0.001 0.003 0.003 22 9 no 0.183 0 0
1 70 LYS QB 77 no 85.0 48.9 0.338 0.691 0.354 12 3 yes 1.344 3 9
1 71 PRO QB 104 no 25.0 93.7 0.013 0.014 0.001 7 4 no 0.105 0 0
1 71 PRO QD 54 no 20.0 97.4 0.083 0.085 0.002 15 8 no 0.151 0 0
1 71 PRO QG 100 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 72 LEU QB 66 no 100.0 67.6 1.209 1.789 0.580 13 3 no 0.013 0 0
1 72 LEU QD 5 yes 100.0 100.0 28.025 28.027 0.002 43 17 no 0.183 0 0
1 73 VAL QG 92 no 100.0 100.0 0.078 0.078 0.000 9 2 no 0.000 0 0
1 74 GLY QA 15 yes 100.0 100.0 3.150 3.150 0.000 26 4 no 0.000 0 0
1 75 PRO QB 44 no 100.0 100.0 1.614 1.614 0.000 17 7 no 0.000 0 0
1 75 PRO QD 70 no 100.0 100.0 0.098 0.098 0.000 13 7 no 0.688 0 1
1 77 ASN QB 16 no 100.0 100.0 8.046 8.046 0.000 26 10 no 0.010 0 0
1 77 ASN QD 10 no 100.0 98.1 2.691 2.743 0.052 34 13 no 0.411 0 0
1 78 PHE QB 73 no 100.0 80.7 0.004 0.005 0.001 12 0 no 0.228 0 0
1 79 ARG QB 82 yes 90.0 98.7 0.309 0.314 0.004 11 5 no 0.281 0 0
1 80 PHE QB 19 no 100.0 99.8 4.045 4.053 0.008 25 8 no 0.103 0 0
1 81 MET QG 31 yes 100.0 100.0 0.163 0.163 0.000 19 0 no 0.000 0 0
1 82 SER QB 21 no 100.0 100.0 2.485 2.485 0.000 23 2 no 0.016 0 0
1 83 LYS QG 72 no 85.0 84.3 1.426 1.692 0.266 12 0 yes 1.384 3 3
1 84 GLY QA 64 no 15.0 100.0 0.003 0.003 0.000 13 2 no 0.000 0 0
1 85 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 86 MET QG 57 no 100.0 99.9 0.209 0.209 0.000 14 0 no 0.042 0 0
1 87 ARG QD 96 no 5.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 ASN QB 26 no 100.0 100.0 2.913 2.913 0.000 21 8 no 0.000 0 0
1 88 ASN QD 67 no 100.0 100.0 0.605 0.605 0.000 13 4 no 0.004 0 0
1 89 VAL QG 25 no 100.0 100.0 8.035 8.035 0.000 21 4 no 0.025 0 0
1 90 PHE QB 46 no 100.0 100.0 1.524 1.524 0.000 16 5 no 0.032 0 0
1 92 GLU QB 105 no 30.0 48.5 0.001 0.002 0.001 6 2 no 0.035 0 0
1 92 GLU QG 108 no 40.0 96.8 0.028 0.029 0.001 5 1 no 0.035 0 0
1 93 VAL QG 2 no 100.0 100.0 20.608 20.608 0.000 51 16 no 0.033 0 0
1 94 ILE QG 103 no 60.0 100.0 0.122 0.122 0.000 7 3 no 0.000 0 0
1 95 PRO QB 32 no 100.0 100.0 5.175 5.175 0.000 19 5 no 0.012 0 0
1 95 PRO QD 35 yes 100.0 100.0 0.293 0.293 0.000 19 9 no 0.014 0 0
1 95 PRO QG 34 no 100.0 100.0 1.217 1.217 0.000 19 8 no 0.009 0 0
1 98 PHE QB 63 yes 100.0 100.0 1.541 1.541 0.000 13 2 no 0.033 0 0
1 99 SER QB 85 no 80.0 28.3 0.131 0.461 0.331 10 0 yes 1.072 3 8
1 100 ILE QG 95 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 101 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.025 0 0
1 102 LYS QB 40 no 80.0 25.9 0.233 0.902 0.668 17 4 yes 1.310 6 16
1 102 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.025 0 0
1 102 LYS QG 48 no 75.0 53.6 0.001 0.001 0.001 16 7 no 0.018 0 0
1 104 TYR QB 76 no 100.0 100.0 0.363 0.363 0.000 12 3 no 0.024 0 0
1 105 LYS QB 41 no 30.0 99.6 0.001 0.001 0.000 17 5 no 0.007 0 0
1 106 PRO QB 29 no 70.0 81.2 0.011 0.013 0.003 21 14 no 0.066 0 0
1 106 PRO QD 11 no 100.0 81.0 0.002 0.003 0.001 31 17 no 0.066 0 0
1 106 PRO QG 18 no 100.0 100.0 1.755 1.756 0.000 26 17 no 0.014 0 0
1 107 GLU QB 101 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.031 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 10:22:57 PM GMT (wattos1)