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 |
|
|
429715 |
2jml   |
15023 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jml
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 11.8
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 19.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.668
_Stereo_assign_list.Total_e_high_states 105.595
_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 4 MET QG 68 no 85.0 53.8 0.020 0.037 0.017 2 0 no 0.580 0 2
1 6 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QD 47 yes 75.0 32.4 0.219 0.678 0.458 7 0 yes 1.510 4 5
1 8 ILE QG 39 no 70.0 3.2 0.003 0.085 0.082 8 0 no 0.427 0 0
1 11 ILE QG 20 yes 100.0 94.5 2.475 2.619 0.144 15 0 no 0.632 0 4
1 14 MET QB 36 no 100.0 95.9 2.737 2.854 0.117 10 4 no 0.357 0 0
1 14 MET QG 12 no 70.0 75.3 0.729 0.968 0.239 20 4 yes 1.349 1 6
1 16 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ILE QG 48 no 70.0 60.1 0.686 1.142 0.455 7 1 yes 1.184 2 28
1 22 LEU QB 13 no 100.0 96.0 0.097 0.101 0.004 20 5 no 0.059 0 0
1 22 LEU QD 3 no 100.0 32.7 1.571 4.810 3.238 46 7 yes 1.069 3 107
1 25 TRP QB 7 no 100.0 92.0 3.383 3.676 0.293 24 0 yes 0.624 0 10
1 26 GLU QB 46 no 90.0 99.5 0.195 0.196 0.001 7 0 no 0.132 0 0
1 28 ARG QB 11 yes 95.0 54.7 0.301 0.550 0.249 20 2 no 0.706 0 8
1 28 ARG QD 21 no 60.0 34.6 0.227 0.655 0.428 15 8 yes 1.430 4 7
1 28 ARG QG 31 no 95.0 62.6 0.077 0.124 0.046 11 6 no 0.876 0 1
1 29 TYR QB 15 no 10.0 100.0 0.001 0.001 0.000 17 0 no 0.000 0 0
1 30 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 31 PHE QB 14 no 100.0 99.7 0.368 0.369 0.001 19 0 no 0.095 0 0
1 32 PRO QB 56 yes 100.0 93.7 0.377 0.402 0.025 5 0 no 0.710 0 1
1 32 PRO QD 23 no 95.0 55.2 0.855 1.548 0.693 14 7 no 0.320 0 0
1 34 PRO QD 52 no 65.0 88.8 0.066 0.075 0.008 6 0 no 0.276 0 0
1 35 LEU QB 38 no 50.0 12.2 0.023 0.192 0.168 9 0 no 0.729 0 2
1 35 LEU QD 19 no 90.0 90.7 0.998 1.099 0.102 15 0 no 0.592 0 3
1 38 GLU QB 27 no 100.0 0.0 0.000 0.108 0.108 12 0 no 0.577 0 3
1 39 GLY QA 55 no 25.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QB 24 no 70.0 64.7 0.001 0.002 0.001 13 7 no 0.000 0 0
1 41 ASN QD 41 yes 90.0 96.9 1.562 1.611 0.049 8 8 no 0.560 0 1
1 42 TYR QB 18 no 80.0 61.0 2.634 4.319 1.685 16 1 no 0.561 0 2
1 43 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 VAL QG 17 no 75.0 95.5 0.611 0.640 0.029 16 0 no 0.464 0 0
1 45 TYR QB 8 no 65.0 16.4 0.039 0.235 0.197 24 1 no 0.563 0 3
1 46 SER QB 22 no 50.0 11.8 0.017 0.146 0.128 14 0 no 0.665 0 4
1 48 GLU QB 51 no 95.0 66.6 0.010 0.015 0.005 6 0 no 0.137 0 0
1 48 GLU QG 45 no 100.0 84.3 0.691 0.819 0.128 7 0 no 0.665 0 4
1 50 VAL QG 6 no 100.0 90.9 1.095 1.204 0.109 27 1 no 0.529 0 1
1 51 GLU QG 50 no 85.0 72.3 0.066 0.091 0.025 6 0 no 0.596 0 2
1 53 VAL QG 4 no 100.0 71.9 3.126 4.344 1.219 36 5 yes 1.523 1 28
1 54 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 1 no 100.0 97.5 12.928 13.264 0.336 66 7 no 0.708 0 8
1 59 LEU QB 49 no 100.0 93.8 0.721 0.769 0.048 6 0 no 0.403 0 0
1 59 LEU QD 29 yes 80.0 72.9 2.549 3.498 0.949 11 0 yes 1.565 10 14
1 61 GLN QB 26 no 100.0 83.7 3.190 3.809 0.619 12 0 yes 0.867 0 18
1 61 GLN QE 40 no 95.0 75.1 2.817 3.752 0.935 8 2 yes 1.607 5 18
1 61 GLN QG 30 no 95.0 94.5 0.361 0.382 0.021 11 1 no 0.643 0 1
1 62 GLU QG 35 no 35.0 39.8 0.031 0.077 0.047 10 0 no 0.587 0 2
1 65 LEU QB 34 no 100.0 0.0 0.000 0.102 0.102 10 0 no 0.441 0 0
1 65 LEU QD 16 no 100.0 88.0 16.903 19.212 2.310 17 3 yes 1.252 13 52
1 66 SER QB 37 no 80.0 27.3 0.085 0.311 0.226 9 0 no 0.632 0 5
1 67 VAL QG 2 no 100.0 92.5 9.961 10.773 0.812 60 7 yes 0.987 0 23
1 68 SER QB 9 no 90.0 65.4 1.789 2.738 0.949 22 1 yes 1.293 3 27
1 69 GLU QB 25 yes 80.0 78.6 0.658 0.837 0.179 12 0 no 0.788 0 4
1 71 ILE QG 5 no 100.0 83.9 2.924 3.486 0.562 31 9 no 0.655 0 5
1 73 GLN QB 33 no 100.0 47.8 0.184 0.385 0.201 10 0 no 0.378 0 0
1 73 GLN QE 59 no 0.0 0.0 0.000 0.586 0.586 5 5 no 0.488 0 0
1 73 GLN QG 28 yes 95.0 86.6 0.338 0.390 0.052 12 3 no 0.982 0 1
1 74 VAL QG 10 no 100.0 98.2 2.070 2.108 0.038 21 1 no 0.270 0 0
1 75 LYS QB 54 no 100.0 93.9 1.984 2.112 0.129 5 0 no 0.624 0 2
1 75 LYS QG 32 no 65.0 61.5 0.026 0.041 0.016 10 0 no 0.338 0 0
1 77 GLU QG 44 no 35.0 38.1 0.022 0.057 0.035 7 0 no 0.491 0 0
1 78 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QD 43 no 100.0 99.7 0.169 0.170 0.000 7 0 no 0.071 0 0
1 79 PRO QB 58 no 100.0 100.0 0.026 0.026 0.000 5 2 no 0.308 0 0
1 79 PRO QD 53 no 95.0 75.3 0.080 0.107 0.026 6 2 no 0.308 0 0
1 80 ARG QB 42 no 10.0 4.5 0.001 0.013 0.012 7 0 no 0.327 0 0
1 81 GLU QB 62 no 90.0 97.1 0.850 0.875 0.025 3 0 no 0.484 0 0
stop_
save_
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