NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597479 |
2n1h   |
25560 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 20
_Stereo_assign_list.Total_e_low_states 0.486
_Stereo_assign_list.Total_e_high_states 95.306
_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 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLY QA 83 no 100.0 0.0 0.000 0.012 0.012 2 2 no 0.241 0 0
1 11 ARG QB 6 no 100.0 99.9 0.818 0.818 0.001 19 6 no 0.075 0 0
1 11 ARG QD 4 no 100.0 99.1 1.362 1.375 0.013 20 4 no 0.172 0 0
1 11 ARG QG 64 no 80.0 100.0 0.594 0.595 0.000 4 0 no 0.040 0 0
1 12 GLU QB 40 no 65.0 92.4 0.059 0.063 0.005 8 0 no 0.121 0 0
1 13 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 14 GLY QA 55 no 100.0 95.4 1.264 1.324 0.061 6 0 no 0.822 0 1
1 15 GLY QA 78 no 100.0 98.7 0.556 0.563 0.007 2 0 no 0.286 0 0
1 16 TYR QB 22 no 100.0 99.9 2.335 2.338 0.003 12 2 no 0.115 0 0
1 18 TYR QB 12 no 100.0 98.1 0.592 0.604 0.011 15 3 no 0.193 0 0
1 19 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 19 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 13 no 100.0 100.0 2.680 2.680 0.000 14 1 no 0.027 0 0
1 21 VAL QG 1 no 100.0 99.9 19.614 19.632 0.018 27 8 no 0.241 0 0
1 22 PHE QB 20 no 100.0 98.7 0.558 0.565 0.008 12 1 no 0.168 0 0
1 24 GLU QB 8 no 100.0 99.6 4.769 4.790 0.021 18 7 no 0.125 0 0
1 24 GLU QG 56 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.091 0 0
1 25 ASN QB 17 no 100.0 99.7 1.963 1.968 0.006 13 1 no 0.127 0 0
1 25 ASN QD 43 no 100.0 0.0 0.000 0.019 0.019 8 2 no 0.230 0 0
1 26 VAL QG 3 no 100.0 100.0 7.633 7.635 0.002 21 3 no 0.112 0 0
1 27 PHE QB 19 no 100.0 99.9 0.491 0.491 0.000 13 4 no 0.044 0 0
1 28 GLN QB 21 no 100.0 99.1 1.499 1.513 0.014 12 2 no 0.175 0 0
1 29 ASP QB 26 no 100.0 98.9 0.566 0.572 0.006 11 0 no 0.125 0 0
1 32 LEU QB 11 no 100.0 99.7 0.359 0.360 0.001 16 6 no 0.063 0 0
1 34 GLY QA 14 no 35.0 69.1 0.005 0.008 0.002 14 4 no 0.174 0 0
1 35 ASN QB 57 no 15.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 ASN QD 41 no 60.0 85.7 0.202 0.236 0.034 8 1 no 0.248 0 0
1 36 PHE QB 15 no 100.0 100.0 1.661 1.661 0.001 13 0 no 0.063 0 0
1 39 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLY QA 63 no 100.0 100.0 0.545 0.545 0.000 4 0 no 0.023 0 0
1 42 ASN QD 54 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.111 0 0
1 43 VAL QG 5 no 100.0 100.0 11.701 11.704 0.003 19 3 no 0.074 0 0
1 44 LEU QB 23 no 65.0 91.0 0.066 0.073 0.007 12 3 no 0.151 0 0
1 44 LEU QD 42 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.071 0 0
1 45 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LYS QE 44 no 0.0 0.0 0.000 0.029 0.029 8 4 no 0.211 0 0
1 45 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 TYR QB 25 no 100.0 100.0 0.111 0.111 0.000 12 5 no 0.000 0 0
1 47 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 47 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QB 59 no 80.0 100.0 0.135 0.135 0.000 5 1 no 0.029 0 0
1 49 GLY QA 29 no 95.0 96.8 1.568 1.620 0.052 11 4 no 0.973 0 1
1 50 GLN QB 24 no 65.0 99.9 0.612 0.613 0.000 12 4 no 0.049 0 0
1 50 GLN QE 27 no 90.0 99.4 0.636 0.640 0.004 11 2 no 0.139 0 0
1 50 GLN QG 28 no 70.0 83.7 0.020 0.024 0.004 11 4 no 0.123 0 0
1 52 CYS QB 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 55 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QB 66 no 80.0 98.5 0.294 0.298 0.004 3 0 no 0.166 0 0
1 57 HIS QB 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.118 0 0
1 58 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 CYS QB 34 no 100.0 99.6 1.598 1.605 0.007 10 1 no 0.146 0 0
1 67 GLY QA 36 no 100.0 80.2 0.141 0.175 0.035 10 3 no 0.423 0 0
1 69 GLU QB 49 no 100.0 99.4 0.323 0.325 0.002 7 2 no 0.087 0 0
1 70 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 70 ASN QD 48 no 80.0 97.5 0.487 0.500 0.013 7 1 no 0.193 0 0
1 71 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ILE QG 2 no 100.0 99.8 1.998 2.003 0.005 22 2 no 0.130 0 0
1 73 VAL QG 39 no 100.0 100.0 7.567 7.567 0.000 8 0 no 0.045 0 0
1 75 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.039 0 0
1 76 LEU QB 31 no 100.0 100.0 0.106 0.106 0.000 10 0 no 0.000 0 0
1 77 GLU QB 58 no 100.0 100.0 0.185 0.185 0.000 5 1 no 0.018 0 0
1 77 GLU QG 33 no 100.0 99.5 0.438 0.440 0.002 10 1 no 0.138 0 0
1 79 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 CYS QB 30 no 100.0 100.0 0.807 0.808 0.000 10 0 no 0.060 0 0
1 82 GLU QB 47 no 100.0 99.6 0.878 0.882 0.003 7 0 no 0.126 0 0
1 82 GLU QG 46 no 100.0 99.9 1.559 1.561 0.002 7 0 no 0.089 0 0
1 83 TYR QB 9 no 100.0 99.8 2.132 2.137 0.005 17 2 no 0.108 0 0
1 84 LEU QB 38 no 100.0 100.0 1.616 1.616 0.000 9 0 no 0.023 0 0
1 85 ILE QG 35 no 95.0 99.3 1.288 1.297 0.009 10 2 no 0.130 0 0
1 86 LYS QB 10 no 100.0 99.9 2.604 2.607 0.002 16 0 no 0.126 0 0
1 86 LYS QG 52 no 90.0 99.8 0.130 0.130 0.000 6 0 no 0.048 0 0
1 87 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 MET QG 18 no 40.0 99.0 0.005 0.005 0.000 13 3 no 0.027 0 0
1 88 LYS QB 7 no 100.0 98.8 3.019 3.055 0.036 19 8 no 0.198 0 0
1 88 LYS QD 50 no 100.0 100.0 0.026 0.026 0.000 7 4 no 0.198 0 0
1 88 LYS QG 37 no 100.0 99.7 0.289 0.290 0.001 9 0 no 0.094 0 0
1 90 PRO QD 16 no 100.0 99.6 0.813 0.816 0.003 13 1 no 0.069 0 0
1 93 CYS QB 51 no 100.0 99.9 1.541 1.542 0.001 6 0 no 0.057 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, June 10, 2024 6:44:40 PM GMT (wattos1)