NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602480 |
2n55   |
25694 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n55
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 13.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.311
_Stereo_assign_list.Total_e_high_states 44.133
_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 3 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 4 PRO QD 45 no 100.0 50.0 0.000 0.001 0.000 9 5 no 0.071 0 0
1 6 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 CYS QB 41 no 40.0 44.9 0.001 0.003 0.001 10 6 no 0.092 0 0
1 13 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 ARG QG 88 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 15 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 GLU QB 27 yes 80.0 99.4 0.149 0.150 0.001 13 2 no 0.078 0 0
1 17 GLU QG 46 no 90.0 36.1 0.003 0.009 0.006 8 1 no 0.117 0 0
1 18 SER QB 87 no 75.0 59.1 1.085 1.835 0.750 2 0 yes 1.908 3 8
1 22 ARG QB 30 no 100.0 99.8 0.042 0.042 0.000 12 0 no 0.250 0 0
1 22 ARG QD 52 no 10.0 27.0 0.001 0.004 0.003 6 0 no 0.137 0 0
1 22 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 ASN QB 14 yes 85.0 75.3 1.982 2.633 0.652 18 3 no 0.174 0 0
1 24 ASN QD 16 no 65.0 82.1 0.363 0.442 0.079 18 5 no 0.165 0 0
1 25 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 24 0 no 0.084 0 0
1 26 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 HIS QB 36 yes 95.0 95.8 0.372 0.389 0.017 11 5 no 0.152 0 0
1 28 LEU QD 1 no 100.0 95.5 0.515 0.539 0.024 39 3 no 0.202 0 0
1 29 LYS QB 44 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.025 0 0
1 29 LYS QG 19 yes 100.0 99.6 2.151 2.160 0.009 17 0 no 0.172 0 0
1 31 LEU QB 7 yes 100.0 98.7 1.312 1.329 0.017 23 8 no 0.162 0 0
1 32 ASN QB 48 no 65.0 98.0 0.139 0.142 0.003 8 2 yes 1.360 1 2
1 32 ASN QD 47 no 95.0 98.3 1.040 1.058 0.018 8 2 no 0.212 0 0
1 34 PRO QB 56 no 100.0 50.0 0.002 0.004 0.002 6 6 no 0.122 0 0
1 34 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 ASN QD 40 no 0.0 0.0 0.000 0.004 0.004 10 6 no 0.122 0 0
1 36 CYS QB 28 no 15.0 50.0 0.000 0.000 0.000 13 6 no 0.046 0 0
1 38 LEU QB 34 yes 100.0 100.0 0.102 0.102 0.000 11 2 no 0.000 0 0
1 38 LEU QD 11 no 100.0 0.0 0.000 0.022 0.022 20 6 no 0.349 0 0
1 39 GLN QB 24 no 100.0 100.0 0.022 0.022 0.000 14 7 no 0.446 0 0
1 39 GLN QE 8 no 100.0 0.0 0.000 0.006 0.006 22 16 no 0.177 0 0
1 39 GLN QG 49 no 70.0 11.7 0.001 0.010 0.009 8 5 no 0.161 0 0
1 40 ILE QG 31 no 35.0 37.4 0.057 0.153 0.096 12 4 no 0.508 0 1
1 43 ARG QB 20 no 55.0 11.8 0.001 0.005 0.004 16 4 no 0.259 0 0
1 43 ARG QG 13 yes 100.0 99.6 5.538 5.562 0.024 19 5 no 0.259 0 0
1 44 LEU QB 26 yes 90.0 99.7 0.705 0.707 0.002 13 2 no 0.112 0 0
1 44 LEU QD 18 no 100.0 0.0 0.000 0.008 0.008 18 10 no 0.174 0 0
1 45 LYS QB 15 yes 95.0 54.9 0.246 0.449 0.203 18 5 no 0.492 0 0
1 45 LYS QE 4 no 85.0 30.4 0.063 0.208 0.144 24 7 no 0.687 0 1
1 45 LYS QG 23 no 100.0 50.0 0.000 0.000 0.000 14 2 no 0.011 0 0
1 46 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 ASN QD 66 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.181 0 0
1 47 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 ASN QD 17 no 10.0 97.2 0.082 0.084 0.002 18 10 no 0.095 0 0
1 49 ARG QB 53 no 70.0 56.2 0.002 0.003 0.001 6 2 no 0.161 0 0
1 49 ARG QD 33 no 80.0 18.5 0.000 0.000 0.000 12 6 no 0.050 0 0
1 50 GLN QB 32 no 100.0 33.4 0.004 0.013 0.009 12 6 no 0.292 0 0
1 50 GLN QE 42 no 70.0 98.1 1.053 1.074 0.021 10 8 no 0.292 0 0
1 50 GLN QG 59 no 100.0 51.3 0.001 0.002 0.001 5 0 no 0.062 0 0
1 51 VAL QG 9 no 100.0 99.7 9.419 9.448 0.029 20 3 no 0.220 0 0
1 52 CYS QB 21 no 70.0 89.3 0.005 0.006 0.001 14 0 no 0.238 0 0
1 53 ILE QG 2 yes 100.0 99.5 1.228 1.235 0.006 26 1 no 0.168 0 0
1 54 ASP QB 5 no 25.0 14.7 0.001 0.005 0.004 23 5 no 0.139 0 0
1 55 PRO QB 54 no 90.0 42.9 0.022 0.052 0.030 6 3 no 0.520 0 3
1 55 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 55 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 LYS QB 51 no 95.0 44.9 0.014 0.032 0.018 6 0 no 0.187 0 0
1 56 LYS QG 78 no 10.0 50.0 0.001 0.001 0.001 3 0 no 0.090 0 0
1 57 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 CYS QB 10 no 60.0 99.1 0.135 0.136 0.001 20 4 yes 1.132 1 2
1 61 GLN QE 38 no 0.0 0.0 0.000 0.001 0.001 10 2 no 0.095 0 0
1 62 GLU QB 29 no 100.0 50.0 0.001 0.002 0.001 12 0 no 0.075 0 0
1 63 TYR QB 12 no 75.0 77.0 0.041 0.053 0.012 19 1 no 0.350 0 0
1 64 LEU QB 22 yes 100.0 99.7 2.450 2.458 0.008 14 2 no 0.159 0 0
1 64 LEU QD 6 no 100.0 99.5 9.282 9.328 0.045 23 6 no 0.520 0 2
1 65 GLU QB 58 no 90.0 92.5 0.030 0.033 0.002 5 0 no 0.173 0 0
1 65 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 66 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 68 LEU QB 25 yes 100.0 99.9 0.374 0.374 0.000 13 0 no 0.053 0 0
1 69 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 LYS QB 93 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.169 0 0
2 6 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 7 SER QB 86 no 55.0 91.4 0.074 0.081 0.007 2 0 no 0.232 0 0
2 8 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 9 TYR QB 64 yes 100.0 99.9 1.667 1.670 0.002 4 0 no 0.109 0 0
2 11 SER QB 63 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.012 0 0
2 18 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 20 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 22 ASP QB 62 no 85.0 56.5 0.000 0.001 0.000 4 0 no 0.077 0 0
2 23 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 24 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 26 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 26 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 27 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
2 29 PRO QB 91 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.082 0 0
2 29 PRO QD 35 no 100.0 100.0 0.039 0.039 0.000 11 5 no 0.350 0 0
2 32 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 37 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 39 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 40 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 7:25:46 AM GMT (wattos1)