NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563634 |
2m7n   |
19197 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.105
_Stereo_assign_list.Total_e_high_states 46.067
_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 67 GLY QA 70 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.082 0 0
1 68 GLN QB 86 no 90.0 100.0 0.182 0.182 0.000 1 0 no 0.000 0 0
1 68 GLN QG 35 no 100.0 99.8 1.029 1.031 0.002 3 0 no 0.097 0 0
1 69 ASP QB 34 no 100.0 100.0 0.943 0.943 0.000 3 0 no 0.004 0 0
1 70 LEU QB 69 no 100.0 100.0 0.119 0.119 0.000 2 0 no 0.004 0 0
1 71 SER QB 85 no 80.0 100.0 0.173 0.173 0.000 1 0 no 0.000 0 0
1 72 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 73 ASP QB 84 no 100.0 100.0 0.319 0.319 0.000 1 0 no 0.000 0 0
1 74 LYS QB 33 no 100.0 100.0 1.888 1.888 0.001 3 0 no 0.030 0 0
1 74 LYS QD 83 no 50.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 74 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 GLY QA 15 no 100.0 100.0 0.640 0.640 0.000 4 0 no 0.039 0 0
1 77 LEU QB 14 no 90.0 99.8 0.986 0.988 0.002 4 0 no 0.072 0 0
1 77 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 78 LYS QB 32 no 100.0 100.0 0.660 0.660 0.000 3 0 no 0.000 0 0
1 78 LYS QG 81 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 79 VAL QG 66 no 100.0 99.8 0.929 0.931 0.002 2 0 no 0.057 0 0
1 80 LEU QB 13 no 100.0 100.0 0.871 0.871 0.000 4 0 no 0.005 0 0
1 81 PHE QB 12 no 100.0 93.4 0.347 0.371 0.024 4 0 no 0.170 0 0
1 82 LYS QB 31 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.010 0 0
1 82 LYS QD 80 no 100.0 100.0 1.336 1.336 0.000 1 0 no 0.009 0 0
1 82 LYS QG 65 no 100.0 100.0 0.155 0.155 0.000 2 0 no 0.000 0 0
1 83 LEU QB 64 no 100.0 99.9 0.001 0.001 0.000 2 0 no 0.080 0 0
1 83 LEU QD 30 no 100.0 99.8 6.149 6.161 0.012 3 0 no 0.154 0 0
1 84 MET QB 29 no 90.0 99.5 1.890 1.900 0.010 3 0 no 0.195 0 0
1 84 MET QG 63 no 100.0 97.5 0.270 0.277 0.007 2 0 no 0.252 0 0
1 85 ASP QB 28 no 100.0 99.8 0.094 0.094 0.000 3 0 no 0.026 0 0
1 86 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASP QB 61 no 100.0 90.8 0.055 0.061 0.006 2 0 no 0.078 0 0
1 88 GLY QA 27 no 100.0 100.0 0.036 0.036 0.000 3 0 no 0.000 0 0
1 89 ASP QB 26 no 100.0 99.6 0.036 0.036 0.000 3 0 no 0.025 0 0
1 90 GLY QA 60 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 91 LYS QB 5 no 100.0 98.1 1.227 1.251 0.024 5 0 no 0.226 0 0
1 91 LYS QD 79 no 100.0 99.1 0.410 0.414 0.004 1 0 no 0.158 0 0
1 91 LYS QG 59 no 100.0 98.7 1.397 1.415 0.018 2 0 no 0.238 0 0
1 92 LEU QB 78 no 80.0 83.1 0.333 0.400 0.068 1 0 no 0.648 0 1
1 92 LEU QD 11 no 90.0 86.3 0.196 0.227 0.031 4 0 no 0.365 0 0
1 94 LYS QB 58 no 10.0 95.4 0.035 0.037 0.002 2 0 no 0.127 0 0
1 94 LYS QG 57 no 100.0 99.8 0.595 0.596 0.001 2 0 no 0.079 0 0
1 95 GLU QB 56 no 100.0 100.0 0.372 0.372 0.000 2 0 no 0.000 0 0
1 95 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 96 GLU QB 10 no 100.0 100.0 0.614 0.614 0.000 4 0 no 0.015 0 0
1 96 GLU QG 55 no 100.0 99.3 0.615 0.620 0.004 2 0 no 0.114 0 0
1 97 VAL QG 2 no 100.0 98.9 0.380 0.384 0.004 6 1 no 0.113 0 0
1 99 SER QB 77 no 60.0 100.0 0.363 0.363 0.000 1 0 no 0.000 0 0
1 100 PHE QB 4 no 100.0 99.3 0.446 0.449 0.003 5 0 no 0.095 0 0
1 101 PHE QB 54 no 30.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 102 LYS QB 24 no 100.0 100.0 0.161 0.161 0.000 3 0 no 0.000 0 0
1 102 LYS QG 76 no 90.0 100.0 0.073 0.073 0.000 1 0 no 0.000 0 0
1 103 LYS QB 9 no 80.0 99.7 0.276 0.276 0.001 4 0 no 0.034 0 0
1 103 LYS QG 53 no 100.0 99.9 0.408 0.409 0.000 2 0 no 0.030 0 0
1 104 HIS QB 52 no 100.0 100.0 0.057 0.057 0.000 2 0 no 0.008 0 0
1 105 GLY QA 75 no 100.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 107 GLU QB 74 no 80.0 100.0 0.133 0.133 0.000 1 0 no 0.000 0 0
1 107 GLU QG 73 no 40.0 98.9 0.027 0.027 0.000 1 0 no 0.055 0 0
1 108 LYS QB 51 no 30.0 100.0 0.104 0.104 0.000 2 0 no 0.000 0 0
1 108 LYS QG 50 no 50.0 100.0 0.234 0.234 0.000 2 0 no 0.027 0 0
1 109 VAL QG 1 no 100.0 100.0 0.756 0.756 0.000 7 1 no 0.022 0 0
1 111 GLU QB 23 no 100.0 92.4 0.018 0.020 0.001 3 0 no 0.075 0 0
1 112 GLN QB 49 no 90.0 98.6 0.656 0.666 0.010 2 0 no 0.268 0 0
1 112 GLN QG 48 no 60.0 94.5 0.147 0.155 0.008 2 0 no 0.291 0 0
1 113 VAL QG 8 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 114 MET QB 22 no 100.0 99.8 0.989 0.991 0.002 3 0 no 0.075 0 0
1 114 MET QG 47 no 100.0 100.0 0.126 0.126 0.000 2 0 no 0.000 0 0
1 115 LYS QB 21 no 100.0 100.0 2.002 2.002 0.000 3 0 no 0.000 0 0
1 115 LYS QD 72 no 100.0 99.9 0.651 0.652 0.001 1 0 no 0.088 0 0
1 115 LYS QG 46 no 90.0 99.1 0.423 0.427 0.004 2 0 no 0.194 0 0
1 117 ASP QB 45 no 100.0 100.0 0.532 0.532 0.000 2 0 no 0.000 0 0
1 119 ASN QB 44 no 100.0 93.2 0.214 0.229 0.015 2 0 no 0.127 0 0
1 120 GLY QA 20 no 100.0 98.9 0.008 0.008 0.000 3 0 no 0.026 0 0
1 121 ASP QB 43 no 100.0 93.5 0.067 0.071 0.005 2 0 no 0.078 0 0
1 122 GLY QA 42 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 123 TYR QB 41 no 50.0 99.5 0.057 0.058 0.000 2 0 no 0.043 0 0
1 126 LEU QB 19 no 100.0 100.0 0.404 0.404 0.000 3 0 no 0.009 0 0
1 126 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLU QB 40 no 100.0 99.9 0.249 0.249 0.000 2 0 no 0.053 0 0
1 127 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 128 GLU QB 39 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.077 0 0
1 129 PHE QB 17 no 10.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 130 LEU QB 3 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.035 0 0
1 131 GLU QB 6 no 100.0 100.0 0.518 0.518 0.000 4 0 no 0.000 0 0
1 131 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 132 PHE QB 38 no 90.0 99.6 2.291 2.301 0.010 2 0 no 0.183 0 0
1 133 SER QB 37 no 100.0 100.0 2.144 2.144 0.000 2 0 no 0.000 0 0
1 134 LEU QB 16 no 100.0 86.2 5.074 5.884 0.809 3 0 yes 0.919 0 10
1 134 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 1:41:03 PM GMT (wattos1)