NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632800 |
6gwm   |
34294 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gwm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.387
_Stereo_assign_list.Total_e_high_states 182.647
_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 13 LEU QD 131 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.179 0 0
1 15 PRO QB 130 no 0.0 0.0 0.000 0.360 0.360 2 0 no 0.979 0 12
1 15 PRO QD 129 no 0.0 0.0 0.000 0.130 0.130 2 0 yes 1.253 1 2
1 16 ARG QB 128 no 0.0 0.0 0.000 0.058 0.058 2 0 no 0.566 0 1
1 16 ARG QG 127 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.559 0 1
1 19 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 87 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 22 GLN QB 40 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.389 0 0
1 22 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 22 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 23 GLN QE 65 no 100.0 100.0 2.348 2.348 0.000 5 0 no 0.056 0 0
1 23 GLN QG 86 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.221 0 0
1 24 TRP QB 45 no 100.0 100.0 0.538 0.538 0.000 7 0 no 0.000 0 0
1 25 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLN QB 124 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 28 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 24 no 100.0 100.0 1.505 1.506 0.000 11 3 no 0.025 0 0
1 29 ARG QD 33 no 95.0 96.4 1.756 1.821 0.065 10 4 no 0.842 0 2
1 29 ARG QG 15 no 100.0 99.9 2.483 2.485 0.002 14 3 no 0.084 0 0
1 30 GLU QB 99 no 100.0 100.0 1.317 1.317 0.000 3 0 no 0.000 0 0
1 30 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ILE QG 19 no 100.0 100.0 3.871 3.872 0.001 13 4 no 0.078 0 0
1 33 VAL QG 3 no 100.0 100.0 19.678 19.679 0.001 28 5 no 0.117 0 0
1 34 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 36 MET QB 35 no 100.0 100.0 1.649 1.649 0.000 10 5 no 0.000 0 0
1 36 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.017 0 0
1 40 CYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 41 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 41 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.048 0 0
1 42 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 43 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 43 GLN QE 66 no 100.0 100.0 1.221 1.221 0.000 5 2 no 0.054 0 0
1 43 GLN QG 61 no 0.0 0.0 0.000 0.018 0.018 6 2 no 0.320 0 0
1 44 SER QB 54 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 45 LEU QB 16 no 100.0 100.0 0.741 0.741 0.000 14 4 no 0.000 0 0
1 45 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.010 0 0
1 48 LEU QB 27 no 100.0 100.0 1.367 1.367 0.000 11 4 no 0.013 0 0
1 48 LEU QD 4 no 100.0 100.0 25.985 25.986 0.001 28 7 no 0.069 0 0
1 49 LEU QD 5 no 65.0 85.4 2.082 2.436 0.355 20 2 yes 1.004 1 7
1 50 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 ARG QB 14 no 100.0 100.0 2.474 2.474 0.000 15 3 no 0.019 0 0
1 51 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 52 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.032 0 0
1 54 ILE QG 9 no 100.0 99.4 2.394 2.410 0.015 16 6 no 0.546 0 1
1 55 MET QB 36 no 100.0 99.9 1.447 1.448 0.001 9 0 no 0.142 0 0
1 55 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 56 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 57 GLU QB 98 no 100.0 100.0 0.436 0.436 0.000 3 0 no 0.000 0 0
1 57 GLU QG 51 no 100.0 100.0 0.404 0.404 0.000 6 0 no 0.003 0 0
1 58 ASP QB 8 no 95.0 97.7 2.527 2.585 0.059 16 4 no 0.663 0 3
1 59 TYR QB 13 no 100.0 100.0 5.965 5.968 0.002 15 3 no 0.089 0 0
1 61 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 61 LEU QD 43 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.095 0 0
1 62 ILE QG 38 no 100.0 100.0 0.774 0.774 0.000 9 2 no 0.000 0 0
1 63 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QB 26 no 100.0 100.0 2.493 2.493 0.000 11 4 no 0.037 0 0
1 65 LYS QD 34 no 100.0 100.0 2.317 2.317 0.000 10 5 no 0.000 0 0
1 65 LYS QE 91 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.173 0 0
1 65 LYS QG 20 no 100.0 100.0 4.462 4.462 0.000 12 2 no 0.027 0 0
1 66 PRO QB 97 no 100.0 100.0 1.209 1.209 0.000 3 0 no 0.000 0 0
1 66 PRO QD 23 no 100.0 100.0 0.525 0.525 0.000 12 6 no 0.022 0 0
1 66 PRO QG 96 no 100.0 100.0 0.618 0.618 0.000 3 0 no 0.001 0 0
1 68 ARG QB 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 68 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 28 no 100.0 100.0 2.378 2.378 0.000 10 0 no 0.038 0 0
1 71 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 71 LYS QG 41 no 100.0 100.0 1.695 1.695 0.000 8 1 no 0.021 0 0
1 72 VAL QG 1 no 100.0 100.0 18.495 18.495 0.000 29 9 no 0.044 0 0
1 73 ARG QB 95 no 95.0 100.0 0.230 0.230 0.000 3 0 no 0.000 0 0
1 73 ARG QG 90 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.109 0 0
1 74 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 75 LEU QB 7 no 100.0 100.0 2.877 2.877 0.000 18 5 no 0.047 0 0
1 75 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 LEU QB 25 no 100.0 100.0 1.537 1.537 0.000 11 4 no 0.000 0 0
1 76 LEU QD 22 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.084 0 0
1 79 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 80 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ILE QG 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.046 0 0
1 82 GLN QB 31 no 100.0 100.0 2.992 2.993 0.000 10 4 no 0.042 0 0
1 82 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 82 GLN QG 29 no 100.0 100.0 4.180 4.180 0.000 10 2 no 0.020 0 0
1 83 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QB 94 no 85.0 99.3 0.565 0.569 0.004 3 0 no 0.243 0 0
1 84 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QB 18 no 100.0 100.0 0.620 0.620 0.000 13 4 no 0.021 0 0
1 86 PHE QB 30 no 100.0 100.0 0.724 0.725 0.000 10 4 no 0.049 0 0
1 88 ARG QB 42 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.119 0 0
1 88 ARG QD 62 no 0.0 0.0 0.000 0.004 0.004 6 4 no 0.117 0 0
1 88 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 89 VAL QG 2 no 100.0 100.0 29.333 29.336 0.003 28 4 no 0.092 0 0
1 90 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 VAL QG 12 no 100.0 99.9 9.345 9.352 0.007 15 2 no 0.126 0 0
1 92 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 92 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 93 LYS QB 37 no 100.0 100.0 4.809 4.810 0.000 9 2 no 0.021 0 0
1 93 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 93 LYS QG 46 no 100.0 99.9 1.598 1.600 0.001 7 1 no 0.075 0 0
1 94 LEU QB 64 no 100.0 100.0 0.618 0.618 0.000 5 0 no 0.009 0 0
1 94 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 95 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 97 ASN QB 71 no 100.0 100.0 3.089 3.089 0.000 4 0 no 0.048 0 0
1 97 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0
1 98 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QG 39 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.358 0 0
1 100 MET QB 70 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.304 0 0
1 100 MET QG 69 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.234 0 0
1 102 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 102 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.026 0 0
1 106 PRO QB 93 no 100.0 99.0 1.591 1.607 0.016 3 0 no 0.213 0 0
1 106 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 107 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 107 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 110 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ARG QB 47 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.381 0 0
1 115 PRO QB 104 no 0.0 0.0 0.000 0.039 0.039 2 0 no 0.396 0 0
1 115 PRO QD 103 no 100.0 0.0 0.000 0.078 0.078 2 0 yes 1.020 1 2
1 117 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 118 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 119 VAL QG 67 no 100.0 0.0 0.000 0.053 0.053 4 0 no 0.396 0 0
1 121 GLN QB 101 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.228 0 0
1 122 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 6:38:41 PM GMT (wattos1)