NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597949 |
2mqo   |
25041 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.244
_Stereo_assign_list.Total_e_high_states 67.680
_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 ASN QB 106 no 15.0 98.7 0.003 0.003 0.000 2 0 no 0.026 0 0
1 4 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASP QB 83 no 5.0 98.6 0.051 0.051 0.001 5 2 no 0.122 0 0
1 7 PRO QD 63 no 5.0 94.0 0.028 0.030 0.002 9 2 no 0.168 0 0
1 7 PRO QG 95 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 9 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 57 no 100.0 100.0 0.005 0.005 0.000 10 0 no 0.114 0 0
1 13 SER QB 52 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.087 0 0
1 14 PRO QD 17 no 100.0 99.6 0.758 0.761 0.003 23 5 no 0.114 0 0
1 14 PRO QG 50 no 100.0 100.0 0.109 0.109 0.000 12 0 no 0.000 0 0
1 15 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 16 VAL QG 7 no 100.0 0.0 0.000 0.091 0.091 26 0 no 0.297 0 0
1 17 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 ARG QD 98 no 100.0 100.0 0.116 0.116 0.000 3 1 no 0.000 0 0
1 19 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QB 30 no 100.0 100.0 2.244 2.245 0.000 20 10 no 0.036 0 0
1 21 LEU QD 1 no 100.0 100.0 2.378 2.378 0.000 45 12 no 0.015 0 0
1 22 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ASP QB 42 no 70.0 70.3 0.047 0.067 0.020 14 1 no 0.179 0 0
1 25 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 26 VAL QG 11 no 100.0 100.0 3.409 3.409 0.000 25 3 no 0.027 0 0
1 27 GLU QB 40 no 100.0 99.8 3.072 3.079 0.007 15 2 no 0.137 0 0
1 27 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ASP QB 2 no 100.0 100.0 3.995 3.995 0.000 43 6 no 0.025 0 0
1 30 LEU QB 23 no 100.0 100.0 0.167 0.167 0.000 21 4 no 0.000 0 0
1 30 LEU QD 29 no 70.0 99.4 0.009 0.009 0.000 20 8 no 0.025 0 0
1 31 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 32 GLU QB 33 no 100.0 100.0 0.731 0.731 0.000 19 6 no 0.000 0 0
1 32 GLU QG 32 no 80.0 95.7 0.009 0.009 0.000 19 5 no 0.055 0 0
1 34 LEU QB 4 no 100.0 100.0 5.971 5.971 0.000 34 8 no 0.000 0 0
1 34 LEU QD 21 no 100.0 0.0 0.000 0.008 0.008 22 8 no 0.103 0 0
1 35 GLN QB 13 no 100.0 98.1 0.025 0.025 0.000 24 7 no 0.047 0 0
1 35 GLN QE 6 no 100.0 100.0 0.910 0.910 0.000 27 12 no 0.004 0 0
1 35 GLN QG 5 no 100.0 100.0 2.303 2.303 0.000 27 6 no 0.002 0 0
1 36 GLU QB 71 no 100.0 100.0 1.814 1.814 0.000 7 1 no 0.024 0 0
1 37 PHE QB 18 no 100.0 100.0 0.236 0.236 0.000 22 2 no 0.000 0 0
1 39 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 39 PRO QD 47 no 100.0 100.0 1.758 1.758 0.000 13 3 no 0.000 0 0
1 39 PRO QG 81 no 100.0 100.0 0.088 0.088 0.000 5 1 no 0.000 0 0
1 40 ILE QG 3 no 100.0 99.9 0.340 0.341 0.000 39 5 no 0.047 0 0
1 41 SER QB 49 no 100.0 90.6 0.070 0.078 0.007 12 0 no 0.101 0 0
1 42 TYR QB 12 no 100.0 99.8 3.904 3.911 0.007 24 0 no 0.135 0 0
1 44 VAL QG 8 no 100.0 99.7 0.359 0.360 0.001 26 4 no 0.065 0 0
1 45 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 MET QG 9 no 100.0 99.4 2.639 2.654 0.015 26 5 no 0.198 0 0
1 47 PRO QB 68 no 100.0 100.0 1.797 1.798 0.001 8 0 no 0.057 0 0
1 47 PRO QD 41 no 100.0 100.0 0.694 0.694 0.000 14 1 no 0.000 0 0
1 48 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 LYS QB 60 no 10.0 100.0 0.008 0.008 0.000 10 5 no 0.000 0 0
1 50 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 ARG QD 35 no 40.0 98.9 0.131 0.132 0.001 18 6 no 0.091 0 0
1 50 ARG QG 37 no 100.0 99.9 3.016 3.019 0.003 17 5 no 0.121 0 0
1 51 GLN QB 62 no 100.0 99.4 0.660 0.664 0.004 9 2 no 0.098 0 0
1 51 GLN QE 51 no 100.0 98.3 0.516 0.525 0.009 12 4 no 0.198 0 0
1 51 GLN QG 16 no 100.0 99.8 1.422 1.424 0.002 23 4 no 0.087 0 0
1 53 LEU QB 45 no 95.0 99.9 0.138 0.138 0.000 13 1 no 0.050 0 0
1 54 VAL QG 15 no 100.0 100.0 1.787 1.787 0.000 23 4 no 0.023 0 0
1 55 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PHE QB 14 no 100.0 100.0 1.236 1.236 0.000 23 1 no 0.000 0 0
1 57 GLU QB 54 no 100.0 100.0 0.098 0.098 0.000 11 1 no 0.000 0 0
1 57 GLU QG 38 no 100.0 100.0 1.941 1.941 0.000 16 1 no 0.000 0 0
1 58 ASP QB 24 no 5.0 100.0 0.000 0.000 0.000 21 5 no 0.000 0 0
1 59 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QB 28 no 100.0 99.7 2.811 2.819 0.008 20 6 no 0.088 0 0
1 60 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 ASN QB 10 no 100.0 100.0 3.723 3.724 0.000 26 6 no 0.025 0 0
1 64 ASN QD 20 no 100.0 100.0 0.320 0.320 0.000 22 8 no 0.015 0 0
1 66 VAL QG 22 no 100.0 100.0 0.111 0.111 0.000 21 0 no 0.000 0 0
1 67 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 TYR QB 26 no 100.0 100.0 0.087 0.087 0.000 20 2 no 0.000 0 0
1 72 ASN QB 53 no 100.0 99.5 1.070 1.075 0.005 11 0 no 0.103 0 0
1 73 GLN QB 61 no 100.0 100.0 0.247 0.247 0.000 9 0 no 0.000 0 0
1 73 GLN QG 44 no 100.0 99.7 0.738 0.741 0.002 13 0 no 0.115 0 0
1 74 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.000 0 0
1 75 TYR QB 34 no 100.0 100.0 0.170 0.170 0.000 18 0 no 0.000 0 0
1 76 ILE QG 31 no 100.0 99.1 0.835 0.842 0.007 19 0 no 0.118 0 0
1 79 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 80 PRO QD 46 no 100.0 100.0 0.230 0.230 0.000 13 2 no 0.000 0 0
1 80 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 PHE QB 39 no 50.0 99.5 0.041 0.041 0.000 15 0 no 0.049 0 0
1 83 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 84 ASN QD 91 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0
1 85 TYR QB 19 no 100.0 100.0 1.366 1.366 0.001 22 4 no 0.087 0 0
1 86 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QE 27 no 100.0 99.7 0.631 0.632 0.002 20 3 no 0.070 0 0
1 89 GLN QG 70 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.114 0 0
1 90 LYS QB 65 no 5.0 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 90 LYS QG 97 no 100.0 99.5 0.701 0.704 0.003 3 0 no 0.244 0 0
1 93 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 93 ARG QD 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 94 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 PRO QD 55 no 20.0 100.0 0.039 0.039 0.000 11 2 no 0.000 0 0
1 96 ASP QB 101 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.194 0 0
1 99 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ARG QB 64 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.084 0 0
1 103 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ASN QB 99 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
2 1 C Q5' 72 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.117 0 0
2 2 A Q5' 87 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.062 0 0
2 3 C Q5' 86 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.370 0 0
2 4 A Q5' 85 no 100.0 100.0 0.830 0.830 0.000 4 0 no 0.000 0 0
2 5 C Q5' 84 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.113 0 0
2 6 A Q5' 80 no 100.0 99.9 2.493 2.496 0.003 5 0 no 0.110 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 22, 2024 2:49:08 PM GMT (wattos1)