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 |
|
|
526757 |
2l95   |
16719 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l95
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 11.4
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 32.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 412.218
_Stereo_assign_list.Total_e_high_states 756.733
_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 MET QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 MET QG 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 SER QB 25 no 60.0 14.1 1.725 12.218 10.494 6 1 yes 3.328 11 13
1 4 LEU QB 40 no 100.0 100.0 0.786 0.786 0.000 5 2 no 0.000 0 0
1 4 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 VAL QG 1 no 50.0 5.6 0.600 10.647 10.047 14 8 yes 4.720 10 18
1 6 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLU QB 58 no 100.0 84.9 2.686 3.164 0.479 4 2 no 0.134 0 0
1 8 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 TRP QB 82 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 11 VAL QG 3 yes 90.0 88.2 3.794 4.300 0.506 11 1 yes 2.113 1 2
1 12 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 TYR QB 6 no 100.0 85.2 2.613 3.069 0.455 10 2 yes 2.071 1 1
1 14 LYS QG 93 no 100.0 98.4 0.878 0.892 0.014 2 1 no 0.179 0 0
1 15 SER QB 46 no 100.0 98.1 0.622 0.634 0.012 4 0 no 0.147 0 0
1 16 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 LYS QG 18 no 100.0 100.0 0.501 0.501 0.000 7 2 no 0.022 0 0
1 17 PHE QB 31 no 60.0 81.0 1.126 1.390 0.265 6 2 no 0.386 0 0
1 17 PHE QD 59 no 90.0 96.5 12.523 12.976 0.453 4 3 no 0.346 0 0
1 18 ASP QB 24 no 40.0 22.0 0.389 1.774 1.384 6 1 yes 2.694 1 2
1 19 LYS QB 30 no 40.0 99.9 0.004 0.004 0.000 6 2 no 0.007 0 0
1 19 LYS QG 12 no 60.0 28.4 1.502 5.283 3.781 9 4 yes 3.445 13 14
1 20 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 TYR QB 8 yes 100.0 37.3 16.759 44.901 28.141 10 5 yes 5.122 18 28
1 21 TYR QD 20 yes 100.0 98.0 8.900 9.080 0.180 7 4 no 0.417 0 0
1 21 TYR QE 84 no 100.0 76.1 0.606 0.796 0.191 3 3 no 0.417 0 0
1 22 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 22 GLU QG 45 no 70.0 100.0 0.123 0.123 0.000 4 0 no 0.008 0 0
1 24 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLU QG 81 no 60.0 0.6 0.017 3.087 3.070 3 1 yes 1.953 8 10
1 25 GLU QB 80 yes 100.0 66.1 6.013 9.100 3.087 3 1 yes 2.292 9 10
1 25 GLU QG 53 no 100.0 100.0 2.626 2.626 0.000 4 1 no 0.018 0 0
1 26 ASP QB 79 no 100.0 93.7 0.510 0.544 0.034 3 1 no 0.228 0 0
1 27 LEU QB 33 no 100.0 98.3 1.945 1.979 0.034 6 3 no 0.228 0 0
1 27 LEU QD 29 no 100.0 100.0 1.065 1.065 0.000 6 2 no 0.000 0 0
1 28 MET QB 78 no 90.0 100.0 0.178 0.178 0.000 3 1 no 0.020 0 0
1 28 MET QG 77 no 90.0 100.0 0.170 0.170 0.000 3 1 no 0.016 0 0
1 29 ARG QB 66 no 10.0 38.7 0.204 0.529 0.324 3 0 yes 0.664 0 10
1 29 ARG QG 22 no 100.0 73.3 9.085 12.392 3.307 6 0 yes 2.018 10 20
1 30 ARG QB 42 yes 100.0 59.0 1.115 1.889 0.774 5 3 no 0.154 0 0
1 30 ARG QG 15 yes 100.0 45.8 11.845 25.876 14.031 8 3 yes 3.967 19 27
1 31 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 ARG QG 28 no 90.0 99.9 0.082 0.082 0.000 6 2 no 0.154 0 0
1 32 ILE QG 43 no 100.0 28.8 1.248 4.340 3.092 5 4 yes 1.105 9 10
1 33 TYR QB 19 yes 100.0 53.5 4.266 7.980 3.714 7 4 yes 1.377 11 20
1 33 TYR QD 2 no 100.0 31.5 30.093 95.676 65.583 12 8 yes 5.631 38 52
1 33 TYR QE 13 no 100.0 47.4 24.906 52.580 27.674 9 7 yes 4.293 29 30
1 35 GLU QB 52 no 100.0 100.0 0.256 0.256 0.000 4 1 no 0.000 0 0
1 35 GLU QG 76 no 100.0 54.6 15.488 28.375 12.887 3 1 no 0.348 0 0
1 36 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 51 no 100.0 84.7 0.071 0.083 0.013 4 1 no 0.376 0 0
1 37 LYS QD 41 no 100.0 100.0 0.657 0.657 0.000 5 3 no 0.028 0 0
1 37 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 39 ARG QB 65 no 100.0 91.1 0.806 0.885 0.079 3 0 no 0.290 0 0
1 39 ARG QG 57 no 100.0 97.4 3.562 3.655 0.094 4 2 no 0.318 0 0
1 40 ILE QG 75 no 100.0 99.1 1.145 1.155 0.010 3 1 no 0.117 0 0
1 42 GLU QB 23 no 100.0 49.3 2.746 5.565 2.819 6 1 yes 1.766 10 10
1 42 GLU QG 64 no 100.0 96.7 3.216 3.325 0.108 3 0 no 0.337 0 0
1 43 HIS QB 27 yes 100.0 20.6 1.198 5.801 4.603 6 2 yes 2.022 11 20
1 44 ASN QB 34 no 100.0 0.0 0.000 4.567 4.567 6 4 yes 1.009 2 10
1 44 ASN QD 74 no 100.0 99.7 3.800 3.812 0.012 3 1 no 0.120 0 0
1 45 ARG QB 38 no 100.0 88.6 2.675 3.019 0.344 5 1 yes 0.848 0 10
1 45 ARG QG 92 no 100.0 100.0 1.961 1.962 0.000 2 1 no 0.000 0 0
1 46 LYS QB 14 no 100.0 53.9 8.613 15.968 7.355 8 3 yes 2.295 10 10
1 46 LYS QG 56 no 100.0 94.3 5.546 5.884 0.338 4 2 no 0.235 0 0
1 47 PHE QB 5 no 100.0 11.7 1.642 14.031 12.389 11 4 yes 3.400 10 21
1 47 PHE QD 9 no 80.0 75.5 23.608 31.264 7.656 10 9 yes 2.742 14 14
1 48 GLU QB 39 no 100.0 96.2 5.743 5.971 0.229 5 2 no 0.053 0 0
1 48 GLU QG 73 yes 90.0 4.2 1.400 33.296 31.895 3 1 yes 5.046 10 10
1 49 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 49 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 50 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLU QB 44 no 100.0 94.4 4.956 5.251 0.295 4 0 no 0.476 0 0
1 51 GLU QG 55 yes 90.0 19.5 10.412 53.508 43.096 4 2 yes 6.772 20 20
1 52 VAL QG 4 no 100.0 75.3 4.563 6.056 1.493 11 3 yes 1.942 4 4
1 54 TRP QB 63 no 100.0 100.0 1.526 1.526 0.000 3 0 no 0.000 0 0
1 55 LYS QB 54 no 100.0 89.6 2.142 2.392 0.250 4 2 no 0.518 0 3
1 55 LYS QG 16 no 100.0 74.2 13.078 17.617 4.539 8 4 no 0.256 0 0
1 56 MET QB 10 no 100.0 79.4 0.997 1.257 0.260 9 3 no 0.518 0 3
1 56 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 57 GLY QA 62 yes 100.0 70.5 1.658 2.351 0.693 3 0 yes 0.975 0 10
1 58 ILE QG 91 yes 90.0 6.0 2.535 42.018 39.483 2 1 yes 5.396 10 10
1 59 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 60 HIS QB 90 no 30.0 1.4 0.601 42.619 42.018 2 1 yes 6.875 10 10
1 61 LEU QB 11 no 100.0 100.0 2.296 2.296 0.000 9 4 no 0.000 0 0
1 61 LEU QD 7 no 100.0 88.8 11.635 13.097 1.462 10 5 yes 1.194 10 10
1 63 ASP QB 26 no 100.0 36.0 3.991 11.086 7.095 6 2 yes 2.276 10 10
1 64 LEU QB 48 no 100.0 44.8 1.808 4.032 2.224 4 1 yes 1.364 9 10
1 64 LEU QD 17 no 100.0 100.0 1.503 1.503 0.000 7 1 no 0.000 0 0
1 66 PRO QB 71 no 100.0 100.0 0.021 0.021 0.000 3 1 no 0.000 0 0
1 66 PRO QG 89 no 100.0 95.7 3.458 3.612 0.154 2 1 no 0.456 0 0
1 67 GLU QB 47 no 100.0 79.2 8.525 10.770 2.245 4 1 yes 1.559 9 10
1 67 GLU QG 36 no 100.0 98.2 2.119 2.158 0.040 5 1 no 0.169 0 0
1 68 GLU QB 88 no 10.0 93.6 0.209 0.224 0.014 2 1 no 0.131 0 0
1 68 GLU QG 21 no 90.0 99.6 2.590 2.601 0.011 6 0 no 0.105 0 0
1 69 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 69 PHE QD 69 no 100.0 98.8 27.469 27.792 0.322 3 1 yes 0.620 0 9
1 72 ARG QB 85 no 10.0 99.4 0.319 0.321 0.002 2 0 no 0.068 0 0
1 72 ARG QG 61 no 100.0 99.7 0.462 0.463 0.001 3 0 no 0.115 0 0
1 73 SER QB 60 no 10.0 85.4 0.000 0.000 0.000 3 0 no 0.017 0 0
1 74 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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