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 |
|
|
553969 |
2lmj   |
18119 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lmj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 12.5
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 33.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 161.141
_Stereo_assign_list.Total_e_high_states 635.112
_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 10 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ILE QG 32 no 55.0 11.4 0.031 0.275 0.244 10 0 no 0.545 0 6
1 14 LEU QB 38 no 100.0 40.1 1.297 3.232 1.935 9 3 yes 1.322 2 26
1 14 LEU QD 43 no 0.0 0.0 0.000 1.725 1.725 8 2 no 0.494 0 0
1 15 TYR QB 52 no 100.0 90.3 0.853 0.944 0.091 6 2 no 0.000 0 0
1 15 TYR QD 22 no 70.0 53.2 29.858 56.083 26.225 13 7 yes 4.277 60 74
1 15 TYR QE 64 no 70.0 51.7 6.678 12.910 6.232 3 1 yes 3.892 12 15
1 17 TYR QB 5 yes 100.0 14.6 1.077 7.360 6.283 19 10 yes 1.637 18 27
1 17 TYR QD 4 no 100.0 99.9 43.872 43.926 0.054 19 8 yes 0.589 0 22
1 17 TYR QE 21 no 100.0 99.0 28.480 28.770 0.290 13 6 no 0.269 0 0
1 18 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASP QB 49 no 100.0 38.6 0.299 0.774 0.475 6 0 yes 0.597 0 19
1 22 PRO QB 62 no 100.0 90.9 5.209 5.730 0.521 3 0 yes 0.870 0 12
1 22 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QB 31 no 100.0 98.1 6.809 6.940 0.131 10 0 no 0.424 0 0
1 25 LEU QB 14 no 100.0 66.5 6.786 10.206 3.421 15 3 yes 1.892 20 37
1 25 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 27 LEU QB 9 no 100.0 97.7 3.625 3.709 0.084 18 7 no 0.426 0 0
1 27 LEU QD 2 no 100.0 85.5 6.924 8.097 1.173 29 17 yes 2.163 5 5
1 28 ARG QB 59 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.200 0 0
1 28 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 33 TYR QB 8 no 100.0 100.0 2.704 2.704 0.000 18 4 no 0.079 0 0
1 33 TYR QD 6 no 75.0 66.8 39.853 59.688 19.834 18 3 yes 3.802 55 60
1 33 TYR QE 19 no 75.0 64.6 26.401 40.872 14.471 13 1 yes 3.906 36 48
1 34 CYS QB 23 no 90.0 78.5 1.290 1.643 0.352 12 1 no 0.970 0 10
1 35 LEU QB 10 no 100.0 98.2 1.174 1.195 0.021 17 2 no 0.362 0 0
1 35 LEU QD 7 no 100.0 0.0 0.000 0.037 0.037 18 4 no 0.860 0 1
1 36 LEU QB 45 no 5.0 100.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 36 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 SER QB 34 no 95.0 82.3 0.883 1.073 0.190 10 2 yes 1.243 1 4
1 40 GLU QB 30 no 100.0 87.4 1.871 2.140 0.269 10 0 no 0.658 0 8
1 40 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 58 no 75.0 3.5 0.015 0.435 0.420 4 0 yes 0.731 0 20
1 42 HIS QB 41 no 100.0 50.1 0.752 1.503 0.751 8 0 yes 1.117 4 20
1 43 TRP QB 42 yes 100.0 98.3 3.410 3.469 0.059 8 1 no 0.254 0 0
1 44 TRP QB 15 no 100.0 52.9 2.150 4.063 1.913 15 6 no 0.386 0 0
1 45 ARG QB 12 no 100.0 99.5 1.810 1.819 0.009 16 0 no 0.190 0 0
1 45 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 47 GLN QB 24 no 100.0 93.5 3.963 4.238 0.275 12 2 no 0.658 0 8
1 47 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASP QB 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.091 0 0
1 49 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 37 no 100.0 98.4 3.649 3.708 0.059 9 1 no 0.266 0 0
1 50 ASN QD 33 no 100.0 48.2 10.981 22.760 11.778 10 1 yes 3.695 20 28
1 52 HIS QB 25 no 100.0 99.8 2.345 2.349 0.004 12 4 no 0.132 0 0
1 53 GLU QB 46 no 100.0 100.0 0.285 0.285 0.000 6 0 no 0.000 0 0
1 53 GLU QG 18 no 60.0 66.0 0.878 1.329 0.451 13 1 no 0.879 0 7
1 54 GLY QA 36 no 100.0 96.3 3.165 3.285 0.120 9 0 no 0.391 0 0
1 55 TYR QB 28 yes 100.0 35.5 3.671 10.339 6.668 11 2 yes 1.922 40 62
1 55 TYR QD 20 yes 100.0 99.2 63.070 63.608 0.538 13 3 yes 0.936 0 25
1 55 TYR QE 55 yes 100.0 93.9 28.226 30.063 1.838 4 0 yes 1.107 20 40
1 56 VAL QG 3 no 100.0 98.4 26.926 27.371 0.445 24 8 yes 0.744 0 20
1 57 PRO QB 35 no 100.0 100.0 1.944 1.944 0.000 9 0 no 0.001 0 0
1 57 PRO QD 44 no 100.0 93.3 0.142 0.152 0.010 8 3 no 0.127 0 0
1 57 PRO QG 29 no 100.0 63.1 5.177 8.205 3.028 11 10 no 0.426 0 0
1 58 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TYR QB 16 no 70.0 7.4 0.240 3.254 3.013 14 5 yes 3.339 6 6
1 60 TYR QD 26 yes 100.0 94.4 66.475 70.449 3.974 12 5 yes 1.629 20 24
1 60 TYR QE 63 yes 100.0 70.1 14.251 20.328 6.076 3 1 yes 2.256 40 40
1 61 LEU QB 13 yes 100.0 87.3 2.676 3.067 0.391 16 4 yes 0.635 0 20
1 61 LEU QD 1 yes 100.0 18.0 7.620 42.287 34.667 46 12 yes 2.824 175 222
1 62 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 40 no 100.0 81.7 2.428 2.973 0.545 8 0 no 0.863 0 15
1 63 GLU QG 39 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.326 0 0
1 64 LYS QB 11 no 100.0 99.5 1.745 1.754 0.009 16 0 no 0.260 0 0
1 64 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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