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 |
|
|
551708 |
2lzg   |
18755 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lzg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 7.5
_Stereo_assign_list.Deassign_count 69
_Stereo_assign_list.Deassign_percentage 65.1
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 562.203
_Stereo_assign_list.Total_e_high_states 1421.925
_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 8 VAL QG 102 no 100.0 76.8 6.163 8.025 1.862 2 2 yes 2.348 3 4
1 9 PRO QB 83 no 100.0 0.0 0.000 0.098 0.098 4 0 no 0.573 0 1
1 14 VAL QG 26 no 60.0 4.2 1.998 47.424 45.426 17 5 yes 5.810 28 44
1 18 GLN QB 91 no 100.0 86.5 5.093 5.886 0.792 3 2 yes 1.032 1 5
1 18 GLN QG 104 no 80.0 77.5 2.575 3.324 0.748 1 0 yes 1.231 2 3
1 19 ILE QG 47 no 100.0 51.1 10.512 20.560 10.047 10 0 yes 2.646 12 16
1 20 PRO QB 42 no 100.0 32.9 7.738 23.539 15.802 11 0 yes 2.801 15 25
1 20 PRO QD 82 no 100.0 94.7 4.768 5.033 0.264 4 0 no 0.663 0 2
1 20 PRO QG 67 no 100.0 42.3 0.707 1.671 0.964 6 0 yes 1.145 1 5
1 23 GLU QB 59 no 100.0 88.1 6.243 7.085 0.842 7 1 yes 1.089 1 5
1 23 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QB 34 no 100.0 64.0 10.214 15.970 5.756 14 4 yes 1.540 8 15
1 24 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 53 no 100.0 0.0 0.000 0.288 0.288 8 0 no 0.567 0 3
1 28 VAL QG 11 no 100.0 75.4 14.059 18.639 4.580 28 4 yes 1.809 8 13
1 29 ARG QB 57 no 100.0 84.5 2.427 2.873 0.447 7 0 yes 0.879 0 3
1 29 ARG QD 81 no 0.0 0.0 0.000 0.271 0.271 4 0 no 0.667 0 3
1 33 LEU QB 35 no 100.0 84.7 0.741 0.875 0.134 14 5 no 0.312 0 0
1 33 LEU QD 3 no 100.0 32.3 20.480 63.346 42.867 57 22 yes 3.286 62 96
1 34 LEU QB 16 no 100.0 62.6 14.588 23.290 8.702 25 9 yes 2.202 11 23
1 34 LEU QD 18 no 100.0 89.5 17.617 19.678 2.061 22 4 yes 1.477 4 10
1 35 LEU QB 23 no 80.0 78.4 5.673 7.240 1.567 18 8 yes 1.408 3 8
1 35 LEU QD 7 no 80.0 71.3 27.522 38.612 11.089 38 15 yes 3.096 11 26
1 36 LYS QB 21 no 100.0 77.8 5.149 6.619 1.470 19 4 yes 1.733 2 5
1 36 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 LEU QB 13 no 100.0 38.8 7.522 19.366 11.845 27 11 yes 1.214 2 14
1 37 LEU QD 6 no 80.0 0.0 0.000 17.208 17.208 40 26 yes 2.663 13 25
1 38 LEU QB 20 no 100.0 61.3 9.332 15.223 5.891 20 8 yes 1.708 9 25
1 38 LEU QD 8 no 100.0 76.9 25.032 32.563 7.531 38 18 yes 1.183 6 18
1 39 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QG 74 no 100.0 77.7 6.345 8.163 1.817 5 0 yes 1.259 3 10
1 41 VAL QG 1 no 100.0 61.6 55.951 90.884 34.934 90 21 yes 2.859 64 131
1 42 GLY QA 98 no 100.0 0.0 0.000 0.110 0.110 2 0 no 0.419 0 0
1 45 LYS QB 80 no 100.0 99.6 3.622 3.636 0.015 4 0 no 0.192 0 0
1 45 LYS QD 106 no 60.0 30.7 0.455 1.483 1.028 1 1 yes 1.923 1 3
1 45 LYS QG 105 yes 100.0 35.1 0.133 0.379 0.246 1 1 no 0.744 0 1
1 46 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 TYR QB 36 no 80.0 5.7 0.078 1.375 1.296 13 0 yes 1.155 1 9
1 48 TYR QD 28 no 100.0 95.2 50.793 53.347 2.554 16 0 yes 1.192 8 13
1 48 TYR QE 73 no 100.0 98.5 44.281 44.972 0.691 5 0 yes 0.828 0 6
1 50 MET QB 55 no 100.0 16.2 0.240 1.477 1.237 8 1 yes 1.035 3 6
1 51 LYS QB 29 no 40.0 2.6 0.100 3.789 3.689 15 2 yes 1.660 7 21
1 52 GLU QB 25 no 100.0 74.5 7.383 9.909 2.526 17 0 yes 1.526 2 14
1 52 GLU QG 46 no 100.0 64.1 6.003 9.365 3.362 10 0 yes 2.293 5 11
1 53 VAL QG 31 no 60.0 1.0 0.172 16.617 16.445 15 3 yes 2.505 16 31
1 54 LEU QB 39 no 100.0 37.6 1.905 5.060 3.155 12 4 yes 1.519 8 15
1 54 LEU QD 4 no 100.0 13.9 11.727 84.080 72.353 50 12 yes 3.414 80 101
1 55 PHE QB 30 no 100.0 66.0 5.292 8.018 2.726 15 3 yes 1.171 4 7
1 55 PHE QD 89 no 60.0 20.4 0.928 4.553 3.624 3 0 yes 3.043 2 6
1 55 PHE QE 58 no 60.0 21.6 7.379 34.202 26.823 7 1 yes 4.697 17 24
1 56 TYR QD 49 yes 100.0 87.1 16.208 18.599 2.391 10 3 yes 1.596 3 12
1 56 TYR QE 79 no 60.0 3.1 0.122 3.892 3.771 4 0 yes 2.132 5 7
1 57 LEU QB 17 no 100.0 18.0 4.198 23.320 19.122 24 8 yes 1.735 9 40
1 57 LEU QD 65 no 0.0 0.0 0.000 0.448 0.448 6 0 yes 0.728 0 5
1 58 GLY QA 88 no 100.0 68.2 4.515 6.623 2.108 3 0 yes 1.576 5 6
1 60 TYR QB 15 no 100.0 78.4 17.892 22.818 4.925 25 9 yes 1.433 8 32
1 60 TYR QE 24 yes 100.0 97.9 66.002 67.424 1.422 18 10 yes 1.077 1 6
1 61 ILE QG 86 no 100.0 0.0 0.000 0.242 0.242 4 4 no 0.000 0 0
1 64 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 101 no 100.0 0.0 0.000 0.324 0.324 2 2 no 0.000 0 0
1 65 ARG QB 87 no 100.0 99.8 2.054 2.058 0.004 3 0 no 0.081 0 0
1 65 ARG QD 64 no 100.0 0.0 0.000 0.574 0.574 6 0 yes 1.240 1 2
1 66 LEU QB 63 no 100.0 87.3 2.811 3.220 0.409 6 0 no 0.800 0 2
1 67 TYR QB 95 no 100.0 0.0 0.000 0.144 0.144 2 0 no 0.494 0 0
1 67 TYR QD 45 no 100.0 94.6 62.520 66.064 3.544 10 0 yes 2.557 5 7
1 74 ILE QG 38 no 100.0 63.9 2.020 3.161 1.141 12 1 yes 1.043 1 3
1 75 VAL QG 9 no 40.0 52.1 5.769 11.066 5.297 29 4 yes 1.769 10 24
1 76 TYR QB 52 no 20.0 0.0 0.000 1.576 1.576 8 0 yes 0.872 0 12
1 76 TYR QD 62 no 100.0 61.7 2.308 3.739 1.431 6 0 yes 0.923 0 10
1 76 TYR QE 72 yes 100.0 78.0 7.897 10.123 2.226 5 0 yes 1.934 4 7
1 79 ASN QB 78 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.266 0 0
1 81 LEU QB 50 no 100.0 96.1 3.232 3.364 0.132 10 4 no 0.430 0 0
1 81 LEU QD 12 no 100.0 39.3 4.524 11.515 6.990 28 15 yes 1.616 6 9
1 82 LEU QB 37 no 80.0 20.3 0.820 4.049 3.229 13 4 yes 2.275 4 9
1 82 LEU QD 10 no 100.0 14.1 3.773 26.756 22.984 29 19 yes 2.606 8 18
1 83 GLY QA 71 no 100.0 100.0 1.472 1.472 0.000 5 0 no 0.017 0 0
1 84 ASP QB 19 no 20.0 8.2 0.732 8.935 8.203 22 9 yes 1.185 2 15
1 85 LEU QB 44 no 100.0 42.8 2.336 5.460 3.124 11 4 yes 1.799 7 12
1 85 LEU QD 2 no 100.0 62.5 25.863 41.410 15.548 66 30 yes 1.866 27 65
1 86 PHE QB 33 no 60.0 15.6 0.705 4.519 3.814 14 3 no 0.779 0 1
1 86 PHE QD 32 no 40.0 3.7 0.459 12.489 12.031 15 6 yes 2.018 8 16
1 86 PHE QE 70 yes 80.0 57.3 6.393 11.158 4.766 6 2 yes 3.380 4 9
1 88 VAL QG 14 no 100.0 34.1 7.770 22.783 15.014 25 7 yes 2.708 17 23
1 90 SER QB 51 no 100.0 47.0 1.563 3.327 1.764 9 1 yes 1.327 3 4
1 91 PHE QB 61 no 100.0 0.0 0.000 0.141 0.141 6 0 no 0.569 0 1
1 91 PHE QD 60 no 100.0 94.9 15.014 15.823 0.810 7 2 no 0.389 0 0
1 92 SER QB 41 no 100.0 9.3 0.894 9.627 8.733 11 0 yes 2.562 10 10
1 93 VAL QG 27 no 100.0 93.2 16.268 17.462 1.193 17 6 yes 1.511 3 3
1 94 LYS QB 48 no 100.0 97.4 3.214 3.301 0.087 10 2 no 0.409 0 0
1 94 LYS QG 69 no 100.0 98.3 1.462 1.488 0.026 6 2 no 0.244 0 0
1 95 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 HIS QB 84 no 100.0 89.5 2.136 2.386 0.250 4 2 no 0.561 0 2
1 100 TYR QB 40 no 100.0 91.8 6.276 6.834 0.558 11 0 yes 0.896 0 4
1 100 TYR QD 43 yes 100.0 75.3 17.954 23.857 5.904 11 2 yes 1.992 9 23
1 100 TYR QE 90 yes 100.0 85.8 36.275 42.296 6.021 3 2 yes 2.731 5 5
1 104 TYR QB 76 no 100.0 0.0 0.000 0.104 0.104 4 0 no 0.365 0 0
1 104 TYR QD 54 yes 100.0 75.6 14.596 19.316 4.720 8 1 yes 2.183 5 13
1 105 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ASN QB 68 no 100.0 0.0 0.000 0.877 0.877 6 2 no 0.000 0 0
1 107 LEU QB 22 no 100.0 77.5 10.842 13.987 3.145 18 3 yes 1.501 5 17
1 107 LEU QD 5 no 100.0 94.8 60.835 64.201 3.366 44 10 yes 2.017 4 14
1 109 VAL QG 56 no 100.0 99.9 4.056 4.061 0.005 8 2 no 0.160 0 0
1 110 VAL QG 103 no 100.0 96.9 7.002 7.227 0.225 1 0 no 0.674 0 2
1 111 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLN QG 75 no 100.0 0.0 0.000 0.138 0.138 4 0 no 0.612 0 1
stop_
save_
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