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 |
|
|
532004 |
2lo1   |
18190 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lo1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 32.3
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 32.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 190.782
_Stereo_assign_list.Total_e_high_states 613.333
_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 5 GLU QB 50 yes 95.0 93.1 0.439 0.472 0.033 16 0 no 0.472 0 0
1 8 TYR QB 8 yes 100.0 96.6 5.272 5.456 0.184 34 10 no 0.194 0 0
1 9 TYR QB 10 yes 100.0 62.1 10.780 17.368 6.589 33 14 no 0.511 0 1
1 10 ASP QB 15 yes 100.0 99.7 3.763 3.775 0.012 30 4 no 0.129 0 0
1 11 VAL QG 3 no 100.0 85.2 70.680 82.952 12.271 67 26 yes 2.578 20 33
1 12 LEU QB 30 no 100.0 61.9 8.014 12.955 4.941 23 8 yes 1.906 27 38
1 12 LEU QD 7 no 100.0 92.2 13.640 14.793 1.154 38 17 yes 0.996 0 35
1 14 VAL QG 5 no 60.0 37.7 10.747 28.507 17.760 54 13 yes 2.207 171 237
1 15 LYS QD 48 yes 90.0 60.4 0.876 1.451 0.575 17 0 yes 1.368 2 16
1 15 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QG 77 no 10.0 10.1 0.006 0.058 0.052 9 1 no 0.363 0 0
1 16 PRO QB 59 no 100.0 65.5 2.558 3.903 1.345 15 4 yes 1.416 10 32
1 16 PRO QD 41 yes 100.0 100.0 1.914 1.915 0.001 19 5 no 0.093 0 0
1 16 PRO QG 73 yes 100.0 76.6 1.758 2.296 0.538 11 0 yes 0.894 0 15
1 17 ASN QB 75 no 60.0 27.0 0.036 0.133 0.097 11 4 no 0.292 0 0
1 17 ASN QD 81 yes 100.0 100.0 0.121 0.121 0.000 8 4 no 0.000 0 0
1 20 GLN QB 86 yes 100.0 99.4 1.340 1.348 0.008 6 4 no 0.105 0 0
1 20 GLN QE 28 no 70.0 14.6 1.574 10.749 9.175 24 18 yes 4.524 11 11
1 20 GLN QG 55 yes 90.0 51.1 3.338 6.531 3.193 16 4 no 0.081 0 0
1 21 GLU QB 74 no 100.0 93.9 1.511 1.609 0.099 11 2 no 0.790 0 4
1 21 GLU QG 80 no 90.0 91.0 0.507 0.557 0.050 8 2 no 0.578 0 2
1 22 GLU QB 18 no 100.0 99.8 9.241 9.256 0.015 29 5 no 0.094 0 0
1 22 GLU QG 22 no 50.0 21.8 0.843 3.857 3.015 25 2 yes 1.548 22 38
1 23 LEU QB 25 no 75.0 52.1 0.525 1.009 0.484 24 8 no 0.926 0 8
1 23 LEU QD 4 no 60.0 13.5 4.098 30.293 26.195 64 28 yes 2.866 199 259
1 25 LYS QG 67 no 90.0 23.7 3.309 13.947 10.639 12 0 yes 4.192 20 21
1 27 TYR QB 35 yes 100.0 33.9 4.767 14.055 9.288 21 8 yes 2.280 33 59
1 28 ARG QB 40 no 100.0 99.1 2.022 2.040 0.018 19 0 no 0.478 0 0
1 28 ARG QG 34 no 95.0 71.3 1.059 1.486 0.427 21 0 yes 1.088 3 10
1 29 LYS QD 85 no 90.0 93.7 1.809 1.931 0.122 6 1 no 0.869 0 2
1 30 LEU QB 9 no 100.0 97.1 7.266 7.484 0.218 33 4 no 0.203 0 0
1 30 LEU QD 6 no 65.0 39.1 10.289 26.327 16.038 41 9 yes 3.237 91 137
1 32 LEU QB 64 no 100.0 98.6 4.059 4.116 0.057 14 4 no 0.331 0 0
1 32 LEU QD 54 no 45.0 79.8 2.017 2.526 0.509 16 4 yes 0.842 0 22
1 33 LYS QB 24 no 95.0 72.9 6.197 8.500 2.303 24 6 yes 1.596 1 3
1 33 LYS QE 87 no 30.0 24.3 1.051 4.323 3.272 6 6 no 0.814 0 4
1 33 LYS QG 37 no 50.0 68.2 0.123 0.181 0.058 20 4 no 0.332 0 0
1 34 TYR QB 13 yes 100.0 85.2 3.315 3.889 0.574 31 9 no 0.696 0 1
1 35 HIS QB 12 no 100.0 74.4 8.916 11.987 3.071 32 9 yes 1.001 1 2
1 36 PRO QB 84 yes 100.0 99.9 3.177 3.179 0.002 7 3 no 0.067 0 0
1 36 PRO QD 23 yes 100.0 99.5 3.186 3.203 0.017 24 5 no 0.212 0 0
1 36 PRO QG 68 yes 100.0 99.8 1.361 1.364 0.003 12 1 no 0.076 0 0
1 38 LYS QB 66 yes 100.0 95.0 3.231 3.400 0.169 13 3 no 0.469 0 0
1 38 LYS QG 70 no 95.0 94.3 1.192 1.264 0.072 12 2 no 0.856 0 2
1 39 ASN QB 27 no 100.0 83.1 0.951 1.144 0.193 24 16 no 0.091 0 0
1 39 ASN QD 49 yes 100.0 99.8 0.468 0.469 0.001 17 13 no 0.091 0 0
1 40 PRO QB 88 yes 100.0 99.8 2.071 2.075 0.004 3 1 no 0.080 0 0
1 40 PRO QD 20 no 100.0 99.7 2.859 2.868 0.009 26 10 no 0.085 0 0
1 40 PRO QG 92 yes 100.0 100.0 0.255 0.255 0.000 2 1 no 0.000 0 0
1 41 ASN QB 58 no 60.0 41.4 0.459 1.109 0.650 16 8 no 0.351 0 0
1 41 ASN QD 57 no 70.0 79.3 7.278 9.178 1.899 16 8 no 0.175 0 0
1 42 GLU QB 14 yes 100.0 99.9 9.415 9.423 0.008 31 14 no 0.169 0 0
1 42 GLU QG 21 no 65.0 50.8 1.580 3.109 1.530 26 11 yes 1.701 4 25
1 43 GLY QA 78 no 55.0 33.5 0.177 0.529 0.352 9 4 no 0.075 0 0
1 45 LYS QB 16 no 70.0 78.7 0.967 1.229 0.262 30 5 no 0.696 0 4
1 45 LYS QD 83 no 90.0 89.4 3.027 3.387 0.360 7 0 yes 1.517 4 5
1 45 LYS QG 62 no 90.0 81.3 0.092 0.113 0.021 14 2 no 0.282 0 0
1 46 PHE QB 38 yes 100.0 69.7 6.526 9.365 2.839 20 5 no 0.083 0 0
1 47 LYS QE 93 no 30.0 95.9 0.070 0.073 0.003 2 2 no 0.129 0 0
1 47 LYS QG 69 no 80.0 90.4 0.326 0.361 0.035 12 2 no 0.580 0 1
1 48 GLN QB 46 yes 100.0 99.9 5.229 5.236 0.007 18 4 no 0.079 0 0
1 48 GLN QE 79 no 35.0 99.5 0.052 0.053 0.000 9 9 no 0.000 0 0
1 48 GLN QG 33 no 25.0 2.9 0.002 0.053 0.051 22 10 no 0.338 0 0
1 49 ILE QG 36 no 100.0 90.2 0.499 0.554 0.055 20 0 no 0.264 0 0
1 50 SER QB 72 yes 75.0 35.5 0.358 1.009 0.651 11 0 yes 1.281 7 11
1 51 GLN QB 61 no 100.0 97.2 4.422 4.550 0.128 14 0 no 0.453 0 0
1 51 GLN QE 89 yes 100.0 91.8 1.721 1.875 0.154 3 3 no 0.756 0 5
1 51 GLN QG 44 no 80.0 49.0 0.171 0.349 0.178 18 2 no 0.804 0 3
1 53 TYR QB 53 yes 100.0 100.0 0.954 0.954 0.000 16 4 no 0.024 0 0
1 54 GLU QB 47 no 100.0 99.0 0.322 0.325 0.003 18 5 no 0.077 0 0
1 54 GLU QG 52 no 90.0 29.4 0.119 0.406 0.286 16 4 no 0.714 0 9
1 55 VAL QG 2 no 100.0 97.4 72.156 74.119 1.963 78 33 no 0.801 0 7
1 56 LEU QB 39 yes 100.0 83.2 5.151 6.189 1.038 20 10 yes 1.290 8 20
1 56 LEU QD 1 no 75.0 71.3 39.165 54.947 15.782 96 40 yes 2.548 117 191
1 57 SER QB 51 no 70.0 34.8 1.124 3.231 2.107 16 3 yes 2.203 7 23
1 58 ASP QB 29 no 95.0 93.4 0.408 0.436 0.029 23 4 no 0.460 0 0
1 60 LYS QB 82 no 30.0 26.7 0.109 0.408 0.299 7 0 yes 1.069 2 10
1 60 LYS QG 76 no 15.0 19.5 0.001 0.004 0.003 10 0 no 0.133 0 0
1 61 LYS QB 17 no 100.0 99.6 5.576 5.596 0.020 30 14 no 0.430 0 0
1 61 LYS QE 71 no 45.0 36.8 0.074 0.202 0.127 12 8 no 0.808 0 3
1 61 LYS QG 42 no 65.0 22.1 0.047 0.214 0.167 19 7 no 0.801 0 3
1 62 ARG QB 19 yes 75.0 47.6 2.361 4.961 2.600 27 11 no 0.080 0 0
1 62 ARG QD 11 yes 80.0 45.1 4.998 11.074 6.076 33 26 yes 1.651 12 22
1 62 ARG QG 31 yes 95.0 13.8 0.493 3.563 3.070 22 4 no 0.307 0 0
1 63 GLU QB 43 no 60.0 7.5 0.216 2.867 2.650 18 2 yes 1.295 15 36
1 64 LEU QB 56 no 60.0 17.8 0.331 1.860 1.530 16 6 yes 1.648 14 17
1 64 LEU QD 32 no 60.0 44.9 3.233 7.199 3.966 22 7 yes 1.957 26 72
1 65 TYR QB 26 yes 100.0 87.1 5.073 5.824 0.751 24 10 yes 1.239 2 3
1 66 ASP QB 45 no 100.0 99.8 2.452 2.458 0.006 18 4 no 0.086 0 0
1 67 LYS QG 63 no 100.0 99.5 0.930 0.935 0.004 14 4 no 0.086 0 0
1 69 GLY QA 60 no 85.0 60.2 5.738 9.540 3.802 15 7 yes 1.420 11 23
1 70 GLU QB 65 no 80.0 12.3 0.066 0.537 0.471 13 2 no 0.993 0 7
1 71 GLN QE 90 no 90.0 99.8 0.552 0.553 0.001 2 0 no 0.079 0 0
stop_
save_
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