NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614602 |
2h41   |
7127 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2h41
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 1
_Stereo_assign_list.Total_e_low_states 0.090
_Stereo_assign_list.Total_e_high_states 203.673
_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 7 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 88 no 100.0 100.0 0.116 0.116 0.000 2 0 no 0.000 0 0
1 12 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 14 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 16 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 17 ILE QG 81 no 100.0 100.0 1.833 1.833 0.000 6 0 no 0.000 0 0
1 20 SER QB 46 no 100.0 100.0 0.300 0.300 0.000 17 6 no 0.000 0 0
1 21 SER QB 51 no 100.0 100.0 3.102 3.102 0.000 16 5 no 0.019 0 0
1 22 PHE QB 58 no 100.0 100.0 0.499 0.499 0.000 14 3 no 0.000 0 0
1 23 VAL QG 12 no 100.0 100.0 23.625 23.632 0.006 31 11 no 0.067 0 0
1 24 VAL QG 17 no 100.0 100.0 20.669 20.671 0.002 26 7 no 0.035 0 0
1 26 TRP QB 22 no 100.0 99.9 0.096 0.097 0.000 23 11 no 0.009 0 0
1 30 SER QB 55 no 100.0 100.0 1.172 1.172 0.000 16 6 no 0.000 0 0
1 33 VAL QG 4 no 100.0 99.9 3.498 3.501 0.004 47 14 no 0.055 0 0
1 35 GLY QA 23 no 100.0 100.0 1.337 1.337 0.000 22 3 no 0.000 0 0
1 36 PHE QB 11 no 100.0 100.0 0.324 0.324 0.000 32 12 no 0.000 0 0
1 37 ARG QB 26 no 100.0 100.0 1.917 1.917 0.000 21 7 no 0.000 0 0
1 37 ARG QG 37 no 100.0 100.0 0.107 0.107 0.000 18 5 no 0.000 0 0
1 38 VAL QG 8 no 100.0 100.0 14.979 14.980 0.000 40 14 no 0.017 0 0
1 39 GLU QB 47 no 100.0 100.0 2.669 2.669 0.000 17 7 no 0.000 0 0
1 39 GLU QG 65 no 100.0 100.0 1.671 1.671 0.000 12 3 no 0.000 0 0
1 40 TYR QB 21 no 100.0 100.0 0.800 0.800 0.000 23 5 no 0.000 0 0
1 41 GLU QB 75 no 100.0 100.0 0.199 0.199 0.000 8 3 no 0.000 0 0
1 41 GLU QG 72 no 100.0 100.0 0.034 0.034 0.000 9 0 no 0.000 0 0
1 42 LEU QB 13 no 100.0 100.0 3.295 3.295 0.000 30 9 no 0.019 0 0
1 42 LEU QD 2 no 100.0 99.9 7.434 7.440 0.006 54 22 no 0.079 0 0
1 44 GLU QB 78 no 100.0 100.0 1.906 1.907 0.001 7 2 no 0.023 0 0
1 45 GLU QB 50 no 100.0 4.9 0.000 0.004 0.004 17 9 no 0.061 0 0
1 47 ASP QB 66 no 100.0 100.0 0.017 0.017 0.000 12 6 no 0.000 0 0
1 48 GLU QB 84 no 100.0 40.9 0.001 0.003 0.002 6 4 no 0.042 0 0
1 49 PRO QB 70 no 100.0 100.0 0.705 0.705 0.000 10 4 no 0.000 0 0
1 49 PRO QD 49 no 100.0 99.9 0.891 0.892 0.001 17 8 no 0.035 0 0
1 49 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLN QB 63 no 100.0 100.0 0.269 0.269 0.000 13 4 no 0.000 0 0
1 50 GLN QE 35 no 100.0 100.0 0.682 0.682 0.000 19 9 no 0.000 0 0
1 51 TYR QB 62 no 100.0 100.0 1.870 1.870 0.000 14 5 no 0.000 0 0
1 52 LEU QB 54 no 100.0 100.0 1.959 1.959 0.000 16 6 no 0.000 0 0
1 52 LEU QD 14 no 100.0 100.0 3.295 3.295 0.000 27 7 no 0.000 0 0
1 53 ASP QB 85 no 100.0 97.9 0.177 0.181 0.004 5 1 no 0.062 0 0
1 54 LEU QB 15 no 100.0 100.0 3.960 3.960 0.000 27 11 no 0.000 0 0
1 54 LEU QD 5 no 100.0 100.0 4.124 4.125 0.000 46 19 no 0.019 0 0
1 55 PRO QB 60 no 100.0 99.5 0.116 0.117 0.001 14 4 no 0.025 0 0
1 55 PRO QD 31 no 100.0 100.0 0.057 0.057 0.000 20 11 no 0.000 0 0
1 55 PRO QG 64 no 100.0 100.0 0.392 0.392 0.000 12 1 no 0.000 0 0
1 56 SER QB 68 no 100.0 100.0 0.000 0.000 0.000 11 5 no 0.016 0 0
1 60 SER QB 25 no 100.0 100.0 7.285 7.287 0.002 21 5 no 0.040 0 0
1 61 VAL QG 7 no 100.0 100.0 10.776 10.776 0.000 41 13 no 0.017 0 0
1 62 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.011 0 0
1 62 ASN QD 56 no 100.0 100.0 0.068 0.068 0.000 16 10 no 0.000 0 0
1 63 ILE QG 30 no 100.0 100.0 0.001 0.001 0.000 20 9 no 0.032 0 0
1 64 PRO QB 73 no 100.0 99.9 1.111 1.112 0.001 9 5 no 0.029 0 0
1 64 PRO QD 27 no 100.0 99.5 0.707 0.711 0.003 21 8 no 0.050 0 0
1 64 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 65 ASP QB 74 no 100.0 100.0 0.018 0.018 0.000 8 1 no 0.000 0 0
1 66 LEU QB 61 no 100.0 100.0 2.246 2.246 0.000 14 5 no 0.000 0 0
1 66 LEU QD 3 no 100.0 100.0 4.092 4.092 0.001 49 16 no 0.024 0 0
1 67 LEU QB 29 no 100.0 29.6 0.001 0.003 0.002 21 13 no 0.053 0 0
1 67 LEU QD 41 no 100.0 100.0 5.674 5.674 0.000 18 12 no 0.000 0 0
1 68 PRO QB 71 no 100.0 100.0 0.004 0.004 0.000 10 5 no 0.000 0 0
1 68 PRO QD 20 no 100.0 99.4 0.343 0.345 0.002 24 11 no 0.044 0 0
1 70 ARG QD 40 no 100.0 99.2 1.107 1.116 0.009 18 11 no 0.093 0 0
1 71 LYS QB 57 no 100.0 100.0 2.423 2.423 0.000 14 0 no 0.000 0 0
1 71 LYS QG 44 no 100.0 100.0 0.191 0.191 0.000 17 4 no 0.000 0 0
1 72 TYR QB 43 no 100.0 99.7 1.168 1.171 0.003 17 4 no 0.048 0 0
1 73 ILE QG 36 no 100.0 99.7 0.695 0.697 0.002 18 3 no 0.043 0 0
1 74 VAL QG 9 no 100.0 100.0 17.631 17.639 0.008 37 11 no 0.090 0 0
1 75 ASN QB 32 no 100.0 99.9 1.247 1.248 0.001 20 12 no 0.026 0 0
1 75 ASN QD 38 no 100.0 99.7 0.309 0.310 0.001 18 10 no 0.026 0 0
1 76 VAL QG 1 no 100.0 100.0 13.823 13.823 0.000 76 25 no 0.000 0 0
1 77 TYR QB 10 no 100.0 99.8 1.498 1.501 0.003 33 11 no 0.052 0 0
1 78 GLN QB 67 no 100.0 100.0 0.306 0.306 0.000 11 4 no 0.000 0 0
1 78 GLN QE 53 no 100.0 100.0 0.148 0.148 0.000 16 6 no 0.000 0 0
1 78 GLN QG 34 no 100.0 100.0 5.750 5.753 0.002 19 7 no 0.041 0 0
1 79 ILE QG 16 no 100.0 99.3 0.372 0.375 0.003 26 5 no 0.045 0 0
1 80 SER QB 42 no 100.0 97.3 0.354 0.364 0.010 17 3 no 0.097 0 0
1 82 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 84 GLU QG 77 no 100.0 100.0 1.022 1.022 0.000 7 2 no 0.000 0 0
1 85 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 18 11 no 0.000 0 0
1 85 GLN QG 28 no 100.0 99.7 0.252 0.252 0.001 21 10 no 0.021 0 0
1 86 SER QB 59 no 100.0 100.0 0.003 0.003 0.000 14 4 no 0.056 0 0
1 87 LEU QB 45 no 100.0 100.0 0.455 0.455 0.000 17 5 no 0.012 0 0
1 87 LEU QD 6 no 100.0 100.0 6.297 6.297 0.000 43 11 no 0.000 0 0
1 88 ILE QG 24 no 100.0 100.0 0.040 0.040 0.000 22 6 no 0.000 0 0
1 89 LEU QB 52 no 100.0 100.0 0.007 0.007 0.000 16 6 no 0.000 0 0
1 89 LEU QD 18 no 100.0 100.0 2.810 2.810 0.000 26 9 no 0.018 0 0
1 92 SER QB 19 no 100.0 100.0 2.532 2.532 0.000 25 8 no 0.000 0 0
1 93 GLN QE 48 no 100.0 99.4 0.719 0.723 0.004 17 8 no 0.055 0 0
1 93 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
stop_
save_
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