NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378312 |
1h4b   |
5707 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1h4b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 29.3
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 10.1
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 7.996
_Stereo_assign_list.Total_e_high_states 107.628
_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 2 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 HIS QB 56 no 40.0 29.2 0.003 0.011 0.008 6 0 no 0.217 0 0
1 5 PRO QB 96 no 100.0 99.9 0.568 0.568 0.001 2 0 no 0.056 0 0
1 5 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLN QB 17 yes 100.0 99.9 2.924 2.927 0.003 10 4 no 0.087 0 0
1 6 GLN QE 38 no 100.0 100.0 0.497 0.497 0.000 7 4 no 0.051 0 0
1 7 ASP QB 27 yes 100.0 100.0 0.364 0.364 0.000 8 0 no 0.025 0 0
1 8 LYS QG 55 no 100.0 99.7 0.056 0.056 0.000 6 0 no 0.367 0 0
1 10 GLU QB 79 yes 100.0 100.0 1.989 1.989 0.000 4 0 no 0.007 0 0
1 11 ARG QB 6 yes 100.0 99.9 2.202 2.204 0.002 13 0 no 0.092 0 0
1 11 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 11 ARG QG 54 no 100.0 99.2 0.510 0.514 0.004 6 0 no 0.113 0 0
1 12 GLU QB 67 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.109 0 0
1 12 GLU QG 66 no 96.0 90.9 0.067 0.074 0.007 5 0 no 0.340 0 0
1 13 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QD 53 yes 100.0 100.0 0.633 0.633 0.000 6 0 no 0.005 0 0
1 13 ARG QG 77 no 56.0 17.4 0.009 0.051 0.042 4 0 no 0.535 0 2
1 14 ILE QG 87 no 100.0 1.5 0.000 0.001 0.001 3 0 no 0.058 0 0
1 15 PHE QB 5 no 100.0 99.8 1.909 1.912 0.004 13 0 no 0.053 0 0
1 16 LYS QG 76 no 92.0 92.5 0.974 1.052 0.079 4 0 yes 1.023 1 2
1 17 ARG QB 86 yes 96.0 95.3 1.223 1.284 0.060 3 0 yes 1.228 1 1
1 17 ARG QD 85 no 80.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 17 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 18 PHE QB 36 yes 100.0 100.0 1.897 1.897 0.000 7 0 no 0.000 0 0
1 19 ASP QB 26 yes 100.0 98.8 0.606 0.613 0.008 8 0 no 0.100 0 0
1 21 ASN QB 24 yes 100.0 99.3 0.123 0.124 0.001 9 4 no 0.040 0 0
1 21 ASN QD 4 no 100.0 97.4 3.193 3.279 0.086 14 8 no 0.040 0 0
1 23 ASP QB 23 yes 100.0 100.0 0.935 0.935 0.000 9 4 no 0.000 0 0
1 24 GLY QA 35 no 100.0 100.0 0.073 0.073 0.000 7 0 no 0.265 0 0
1 25 LYS QB 84 no 100.0 99.5 1.069 1.075 0.006 3 0 no 0.092 0 0
1 25 LYS QD 34 no 92.0 97.1 2.786 2.871 0.084 7 0 yes 1.067 1 2
1 25 LYS QE 65 no 48.0 52.1 0.607 1.164 0.557 5 0 yes 1.186 5 20
1 25 LYS QG 64 yes 100.0 100.0 2.237 2.238 0.000 5 0 no 0.026 0 0
1 26 ILE QG 16 no 100.0 100.0 1.877 1.877 0.000 10 0 no 0.013 0 0
1 27 SER QB 7 yes 100.0 100.0 2.779 2.779 0.000 12 0 no 0.018 0 0
1 30 GLU QB 15 no 100.0 100.0 1.972 1.972 0.000 10 0 no 0.001 0 0
1 30 GLU QG 21 no 100.0 100.0 1.309 1.310 0.000 9 0 no 0.023 0 0
1 31 LEU QB 63 no 100.0 99.9 1.234 1.235 0.001 5 0 no 0.069 0 0
1 31 LEU QD 14 no 52.0 72.2 4.313 5.970 1.657 10 0 yes 2.621 39 39
1 32 GLY QA 13 yes 100.0 97.2 0.148 0.152 0.004 10 0 no 0.067 0 0
1 33 GLU QB 51 no 100.0 99.9 1.977 1.978 0.001 6 0 no 0.059 0 0
1 33 GLU QG 75 no 80.0 96.6 0.076 0.078 0.003 4 0 no 0.401 0 0
1 35 LEU QB 33 yes 100.0 99.9 1.742 1.744 0.001 7 0 no 0.082 0 0
1 35 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 36 LYS QB 61 no 100.0 100.0 1.481 1.481 0.000 5 0 no 0.010 0 0
1 38 LEU QB 50 yes 100.0 100.0 2.653 2.653 0.000 6 0 no 0.000 0 0
1 38 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLY QA 49 no 100.0 100.0 0.278 0.278 0.000 6 0 no 0.031 0 0
1 40 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 73 yes 84.0 99.1 0.115 0.116 0.001 4 0 no 0.103 0 0
1 43 PRO QB 92 no 100.0 100.0 0.366 0.366 0.000 2 0 no 0.000 0 0
1 43 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLU QB 32 yes 100.0 100.0 1.668 1.668 0.000 7 0 no 0.006 0 0
1 46 VAL QG 1 yes 100.0 100.0 17.150 17.153 0.003 17 0 no 0.062 0 0
1 47 LYS QG 83 no 8.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 MET QB 48 yes 100.0 99.8 1.569 1.573 0.003 6 0 no 0.075 0 0
1 49 MET QG 60 no 100.0 100.0 0.614 0.614 0.000 5 0 no 0.011 0 0
1 50 MET QB 59 no 100.0 99.9 2.036 2.039 0.003 5 0 no 0.085 0 0
1 50 MET QG 47 no 100.0 100.0 1.189 1.189 0.000 6 0 no 0.017 0 0
1 52 GLU QB 72 no 100.0 100.0 0.796 0.796 0.000 4 0 no 0.017 0 0
1 52 GLU QG 58 yes 84.0 87.4 1.032 1.180 0.148 5 0 no 0.943 0 4
1 53 ILE QG 46 no 100.0 99.8 0.699 0.700 0.002 6 0 no 0.045 0 0
1 54 ASP QB 45 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.134 0 0
1 56 ASP QB 71 no 100.0 100.0 0.027 0.027 0.000 4 0 no 0.185 0 0
1 57 GLY QA 31 yes 100.0 100.0 0.537 0.537 0.000 7 0 no 0.000 0 0
1 58 ASP QB 57 yes 100.0 100.0 0.796 0.796 0.000 5 0 no 0.000 0 0
1 59 GLY QA 44 yes 100.0 100.0 0.102 0.102 0.000 6 0 no 0.000 0 0
1 60 PHE QB 12 yes 100.0 100.0 0.172 0.172 0.000 10 0 no 0.000 0 0
1 61 ILE QG 82 no 24.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 SER QB 30 no 48.0 36.4 0.171 0.469 0.299 7 0 no 0.903 0 21
1 63 PHE QB 20 no 100.0 100.0 0.108 0.108 0.000 9 0 no 0.000 0 0
1 64 GLN QB 37 no 100.0 99.5 0.693 0.696 0.004 7 2 no 0.052 0 0
1 64 GLN QE 3 no 100.0 98.5 3.712 3.767 0.055 15 7 no 0.419 0 0
1 64 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 GLU QB 29 yes 100.0 98.6 0.274 0.278 0.004 7 0 no 0.086 0 0
1 65 GLU QG 11 yes 100.0 100.0 0.452 0.452 0.000 10 0 no 0.029 0 0
1 66 PHE QB 19 no 100.0 100.0 0.836 0.837 0.000 9 0 no 0.023 0 0
1 68 ASP QB 99 no 100.0 100.0 0.055 0.055 0.000 1 1 no 0.419 0 0
1 69 PHE QB 25 yes 100.0 100.0 0.594 0.594 0.000 8 0 no 0.000 0 0
1 70 GLY QA 18 no 100.0 100.0 0.037 0.037 0.000 9 0 no 0.000 0 0
1 71 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 71 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QG 43 no 100.0 99.9 0.659 0.660 0.001 6 0 no 0.078 0 0
1 73 ASN QB 22 no 84.0 80.6 0.386 0.479 0.093 9 4 no 0.567 0 5
1 73 ASN QD 9 no 100.0 93.1 0.671 0.721 0.049 11 4 no 0.567 0 4
1 74 ARG QB 42 no 64.0 43.3 0.237 0.546 0.310 6 0 yes 0.934 0 16
1 74 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 75 GLY QA 10 no 100.0 98.0 0.377 0.385 0.008 10 0 no 0.106 0 0
1 76 LEU QB 81 no 100.0 100.0 2.288 2.288 0.000 3 0 no 0.000 0 0
1 76 LEU QD 80 yes 88.0 90.7 2.802 3.088 0.286 3 0 yes 1.599 3 3
1 77 LEU QB 88 no 84.0 100.0 0.206 0.206 0.000 2 0 no 0.000 0 0
1 77 LEU QD 8 yes 80.0 85.2 3.406 3.997 0.591 11 0 yes 1.582 6 16
1 78 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 79 ASP QB 41 no 56.0 63.4 0.598 0.943 0.346 6 0 yes 1.098 5 28
1 80 VAL QG 2 no 40.0 3.5 0.109 3.110 3.002 16 0 yes 1.947 32 56
1 82 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 83 ILE QG 40 no 72.0 21.9 0.043 0.195 0.152 6 0 no 0.828 0 7
1 84 PHE QB 39 no 100.0 100.0 2.751 2.751 0.000 6 0 no 0.036 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 4:39:50 PM GMT (wattos1)