NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573702 |
2ly3   |
18707 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ly3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.384
_Stereo_assign_list.Total_e_high_states 133.382
_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 ASN QB 44 no 60.0 56.7 0.001 0.002 0.001 10 4 no 0.037 0 0
1 3 VAL QG 34 no 100.0 100.0 7.332 7.334 0.002 11 4 no 0.097 0 0
1 4 ARG QB 75 no 60.0 77.1 0.004 0.005 0.001 5 0 no 0.070 0 0
1 4 ARG QD 102 no 40.0 100.0 0.002 0.002 0.000 2 0 no 0.003 0 0
1 5 LEU QB 33 no 90.0 98.4 0.255 0.259 0.004 11 4 no 0.117 0 0
1 5 LEU QD 32 no 100.0 99.7 1.682 1.687 0.005 11 4 no 0.117 0 0
1 6 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 VAL QG 28 no 100.0 100.0 1.467 1.467 0.000 11 1 no 0.034 0 0
1 8 GLU QB 39 no 100.0 100.0 0.468 0.468 0.000 10 2 no 0.029 0 0
1 9 GLY QA 74 no 100.0 99.0 0.932 0.942 0.010 5 0 no 0.132 0 0
1 10 LEU QB 12 no 90.0 94.9 0.261 0.275 0.014 16 7 no 0.149 0 0
1 10 LEU QD 3 no 100.0 99.7 3.689 3.701 0.012 22 7 no 0.121 0 0
1 11 SER QB 54 no 100.0 99.8 1.310 1.312 0.002 8 1 no 0.102 0 0
1 12 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QB 87 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.003 0 0
1 14 LEU QB 14 no 100.0 89.0 0.234 0.263 0.029 16 9 no 0.149 0 0
1 14 LEU QD 4 no 100.0 99.6 7.616 7.648 0.032 22 10 no 0.172 0 0
1 15 GLU QB 30 no 100.0 98.8 0.302 0.306 0.004 11 2 no 0.086 0 0
1 16 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 38 no 100.0 99.9 2.659 2.661 0.001 10 2 no 0.054 0 0
1 17 ASN QB 29 no 100.0 99.9 1.667 1.669 0.002 11 2 no 0.075 0 0
1 18 VAL QG 42 no 100.0 99.9 0.907 0.908 0.000 10 3 no 0.042 0 0
1 19 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QB 27 no 100.0 100.0 0.239 0.239 0.000 11 1 no 0.008 0 0
1 21 GLN QE 77 no 90.0 99.5 0.423 0.425 0.002 5 1 no 0.091 0 0
1 21 GLN QG 18 no 80.0 99.6 1.112 1.116 0.005 14 4 no 0.101 0 0
1 22 LEU QB 20 no 100.0 100.0 1.626 1.626 0.000 13 4 no 0.032 0 0
1 22 LEU QD 24 no 100.0 99.7 2.981 2.988 0.008 12 5 no 0.139 0 0
1 23 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 21 no 60.0 99.4 1.126 1.133 0.007 12 2 no 0.115 0 0
1 26 GLU QB 66 no 90.0 65.1 0.006 0.010 0.003 6 0 no 0.124 0 0
1 27 SER QB 22 no 100.0 99.6 0.035 0.035 0.000 12 3 no 0.037 0 0
1 29 GLU QB 97 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.120 0 0
1 30 VAL QG 6 no 100.0 100.0 3.414 3.416 0.002 20 1 no 0.073 0 0
1 32 PRO QB 82 no 20.0 99.8 0.013 0.013 0.000 5 4 no 0.015 0 0
1 32 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 ASP QB 41 no 100.0 100.0 2.325 2.325 0.000 10 3 no 0.007 0 0
1 34 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 35 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 ARG QG 72 no 70.0 100.0 0.261 0.261 0.000 6 2 no 0.012 0 0
1 36 PHE QB 16 no 100.0 100.0 0.002 0.002 0.000 15 2 no 0.059 0 0
1 37 ARG QB 11 no 100.0 75.5 0.008 0.010 0.003 16 4 no 0.104 0 0
1 37 ARG QD 35 no 100.0 100.0 0.797 0.797 0.000 11 6 no 0.031 0 0
1 37 ARG QG 58 no 100.0 97.1 0.341 0.351 0.010 7 0 no 0.119 0 0
1 39 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QD 95 no 30.0 100.0 0.024 0.024 0.000 2 0 no 0.009 0 0
1 39 ARG QG 65 no 100.0 100.0 0.348 0.348 0.000 6 0 no 0.027 0 0
1 40 VAL QG 2 no 100.0 99.9 7.415 7.423 0.008 23 1 no 0.092 0 0
1 41 ASP QB 15 no 100.0 100.0 0.811 0.811 0.000 15 0 no 0.015 0 0
1 42 ASP QB 36 no 100.0 98.9 0.002 0.002 0.000 10 0 no 0.051 0 0
1 44 ILE QG 63 no 100.0 99.5 0.546 0.549 0.003 7 1 no 0.062 0 0
1 45 ARG QB 62 no 100.0 85.8 0.029 0.034 0.005 7 1 no 0.074 0 0
1 45 ARG QD 73 no 60.0 100.0 0.413 0.413 0.000 5 0 no 0.031 0 0
1 45 ARG QG 71 no 100.0 99.7 0.519 0.520 0.002 6 2 no 0.074 0 0
1 46 GLU QB 61 no 70.0 98.8 0.289 0.293 0.003 7 1 no 0.088 0 0
1 46 GLU QG 48 no 50.0 56.5 0.006 0.011 0.005 9 1 no 0.127 0 0
1 47 GLY QA 23 no 100.0 100.0 3.495 3.495 0.000 12 5 no 0.027 0 0
1 48 LEU QB 5 no 100.0 100.0 0.074 0.074 0.000 21 9 no 0.182 0 0
1 48 LEU QD 13 no 100.0 99.8 9.465 9.485 0.020 16 8 no 0.134 0 0
1 49 LYS QB 57 no 100.0 100.0 0.084 0.084 0.000 7 0 no 0.006 0 0
1 49 LYS QG 47 no 100.0 99.9 3.077 3.079 0.002 9 1 no 0.058 0 0
1 51 LEU QB 45 no 100.0 99.0 0.548 0.554 0.006 10 5 no 0.135 0 0
1 51 LEU QD 70 no 30.0 87.1 0.027 0.031 0.004 6 2 no 0.087 0 0
1 52 GLY QA 25 no 80.0 76.7 0.042 0.055 0.013 12 6 no 0.134 0 0
1 53 TYR QB 10 no 100.0 99.7 2.363 2.370 0.007 17 9 no 0.119 0 0
1 54 TYR QB 53 no 80.0 99.9 0.055 0.056 0.000 8 1 no 0.017 0 0
1 55 GLN QB 94 no 50.0 92.0 0.004 0.004 0.000 2 0 no 0.040 0 0
1 56 PRO QB 49 no 100.0 99.6 2.869 2.882 0.013 9 3 no 0.172 0 0
1 56 PRO QD 93 no 100.0 100.0 1.675 1.675 0.001 3 3 no 0.043 0 0
1 58 ILE QG 26 no 100.0 99.3 0.176 0.177 0.001 11 1 no 0.044 0 0
1 59 GLU QB 46 no 100.0 99.9 1.247 1.248 0.001 9 0 no 0.074 0 0
1 60 PHE QB 56 no 100.0 99.9 0.220 0.220 0.000 8 3 no 0.033 0 0
1 61 ASP QB 17 no 100.0 99.8 0.270 0.271 0.001 14 0 no 0.058 0 0
1 62 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 LEU QD 1 no 100.0 99.9 15.320 15.333 0.013 24 15 no 0.155 0 0
1 63 ARG QB 81 no 20.0 77.4 0.063 0.081 0.018 5 3 no 0.194 0 0
1 63 ARG QD 40 no 100.0 99.2 2.887 2.911 0.024 10 3 no 0.194 0 0
1 64 PRO QB 103 no 100.0 100.0 0.414 0.414 0.000 2 2 no 0.009 0 0
1 64 PRO QD 91 no 100.0 100.0 0.861 0.861 0.000 4 4 no 0.021 0 0
1 64 PRO QG 90 no 60.0 100.0 0.103 0.103 0.000 4 4 no 0.018 0 0
1 65 PRO QD 60 no 100.0 99.4 1.299 1.307 0.007 7 1 no 0.087 0 0
1 66 PRO QB 92 no 100.0 99.9 1.373 1.374 0.001 3 0 no 0.049 0 0
1 66 PRO QD 68 no 30.0 99.4 0.334 0.337 0.002 6 1 no 0.061 0 0
1 66 PRO QG 80 no 100.0 100.0 0.002 0.002 0.000 5 2 no 0.066 0 0
1 67 LYS QG 85 no 40.0 33.7 0.010 0.028 0.019 4 0 no 0.196 0 0
1 68 LYS QB 67 no 100.0 99.6 1.041 1.045 0.004 6 1 no 0.073 0 0
1 69 GLY QA 64 no 100.0 100.0 0.022 0.022 0.000 7 3 no 0.165 0 0
1 70 ARG QB 105 no 100.0 100.0 0.055 0.055 0.000 1 0 no 0.000 0 0
1 70 ARG QG 55 no 70.0 99.9 0.932 0.934 0.001 8 3 no 0.063 0 0
1 71 GLN QB 84 no 30.0 100.0 0.120 0.120 0.000 4 0 no 0.000 0 0
1 71 GLN QE 19 no 100.0 99.9 0.373 0.374 0.000 14 11 no 0.030 0 0
1 71 GLN QG 79 no 90.0 100.0 0.670 0.671 0.000 5 2 no 0.050 0 0
1 72 VAL QG 69 no 70.0 99.1 1.929 1.947 0.018 6 2 no 0.193 0 0
1 73 LEU QB 51 no 100.0 99.9 0.765 0.765 0.000 9 4 no 0.039 0 0
1 73 LEU QD 8 no 100.0 100.0 5.216 5.217 0.001 17 5 no 0.044 0 0
1 74 ILE QG 83 no 30.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 76 LYS QB 76 no 100.0 100.0 0.153 0.153 0.000 5 1 no 0.000 0 0
1 76 LYS QG 59 no 80.0 100.0 0.053 0.053 0.000 7 1 no 0.000 0 0
1 77 VAL QG 9 no 100.0 100.0 7.373 7.373 0.000 17 6 no 0.019 0 0
1 79 PRO QB 31 no 30.0 78.2 0.009 0.011 0.002 11 3 no 0.061 0 0
1 79 PRO QD 52 no 100.0 100.0 2.951 2.951 0.000 8 1 no 0.016 0 0
1 79 PRO QG 37 no 100.0 79.2 0.045 0.057 0.012 10 1 no 0.118 0 0
1 80 GLY QA 78 no 100.0 100.0 0.783 0.783 0.000 5 2 no 0.054 0 0
1 81 VAL QG 43 no 100.0 99.9 2.599 2.603 0.004 10 4 no 0.079 0 0
1 82 LEU QB 50 no 90.0 99.5 0.041 0.042 0.000 9 4 no 0.035 0 0
1 82 LEU QD 7 no 100.0 99.9 3.606 3.608 0.002 18 8 no 0.076 0 0
1 83 GLU QG 104 no 10.0 95.9 0.000 0.000 0.000 1 0 no 0.011 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 10:55:56 AM GMT (wattos1)