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 |
|
|
449388 |
2osr   |
7382 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2osr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 26.2
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 19.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.421
_Stereo_assign_list.Total_e_high_states 243.345
_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 1 LYS QB 95 no 70.0 32.4 0.075 0.233 0.158 3 0 no 0.630 0 9
1 1 LYS QG 103 no 55.0 12.7 0.058 0.453 0.395 2 0 yes 1.337 6 8
1 3 PRO QB 102 no 100.0 98.8 0.048 0.048 0.001 2 0 no 0.513 0 1
1 3 PRO QD 39 no 95.0 97.2 0.184 0.189 0.005 10 0 no 0.102 0 0
1 5 LYS QB 101 no 50.0 29.0 0.025 0.085 0.061 2 0 no 0.477 0 0
1 6 ARG QB 48 yes 85.0 39.8 0.220 0.552 0.332 9 2 yes 1.514 2 5
1 7 TYR QB 22 yes 100.0 95.9 7.103 7.406 0.303 14 3 no 0.885 0 2
1 8 ARG QB 87 no 95.0 98.8 0.404 0.409 0.005 4 0 no 0.312 0 0
1 8 ARG QD 76 no 25.0 55.6 0.101 0.181 0.081 6 2 no 0.528 0 2
1 9 ILE QG 71 no 100.0 93.8 0.363 0.387 0.024 6 0 no 0.483 0 0
1 11 MET QB 29 no 65.0 37.4 0.506 1.351 0.845 12 2 yes 1.275 10 29
1 11 MET QG 27 no 65.0 10.6 0.217 2.042 1.826 12 1 yes 1.379 15 36
1 13 ASN QB 6 no 100.0 99.9 3.393 3.397 0.003 21 3 no 0.098 0 0
1 13 ASN QD 4 yes 100.0 95.3 5.700 5.979 0.280 22 11 yes 1.117 1 6
1 14 LEU QB 74 no 100.0 100.0 2.527 2.527 0.000 6 1 no 0.000 0 0
1 14 LEU QD 19 yes 100.0 100.0 4.482 4.483 0.001 16 4 no 0.075 0 0
1 15 PRO QG 100 yes 100.0 100.0 0.476 0.476 0.000 2 0 no 0.000 0 0
1 17 GLY QA 94 no 10.0 86.7 0.000 0.000 0.000 3 0 no 0.007 0 0
1 18 CYS QB 34 no 100.0 98.6 0.251 0.255 0.003 11 2 no 0.075 0 0
1 19 SER QB 14 no 100.0 93.2 1.759 1.887 0.128 17 3 no 0.110 0 0
1 20 TRP QB 21 yes 100.0 99.0 1.351 1.364 0.013 14 3 no 0.066 0 0
1 21 GLN QB 43 no 75.0 96.2 0.013 0.014 0.001 10 3 no 0.192 0 0
1 21 GLN QE 9 no 100.0 68.9 0.611 0.887 0.276 19 8 yes 0.752 0 12
1 21 GLN QG 83 no 65.0 43.7 0.081 0.184 0.104 5 4 no 0.000 0 0
1 22 ASP QB 38 no 45.0 26.7 0.066 0.246 0.180 10 0 no 0.495 0 0
1 23 LEU QB 64 yes 100.0 99.9 0.326 0.326 0.000 7 4 no 0.063 0 0
1 23 LEU QD 3 no 100.0 100.0 16.131 16.132 0.001 22 5 no 0.033 0 0
1 25 ASP QB 28 no 65.0 67.8 0.474 0.699 0.225 12 2 no 0.520 0 2
1 26 LEU QB 49 no 100.0 100.0 1.544 1.544 0.000 9 3 no 0.000 0 0
1 26 LEU QD 10 no 100.0 92.1 11.610 12.610 1.000 19 10 no 0.109 0 0
1 28 ARG QB 70 yes 100.0 100.0 1.117 1.117 0.000 6 0 no 0.048 0 0
1 28 ARG QD 79 no 95.0 39.6 0.001 0.002 0.001 5 0 no 0.149 0 0
1 28 ARG QG 53 no 100.0 99.9 0.864 0.865 0.001 8 0 no 0.062 0 0
1 29 GLU QB 41 yes 85.0 65.2 1.359 2.085 0.726 10 2 yes 1.322 3 17
1 29 GLU QG 69 yes 75.0 55.7 0.414 0.743 0.329 6 0 yes 1.294 2 8
1 30 ASN QB 16 no 100.0 100.0 7.166 7.167 0.001 17 6 no 0.069 0 0
1 30 ASN QD 17 no 100.0 92.4 1.851 2.002 0.151 17 7 no 0.937 0 5
1 31 SER QB 99 yes 100.0 93.5 0.173 0.185 0.012 2 0 no 0.258 0 0
1 32 LEU QB 42 yes 100.0 100.0 3.552 3.552 0.000 10 3 no 0.000 0 0
1 32 LEU QD 1 no 100.0 98.7 22.716 23.008 0.292 33 9 no 0.186 0 0
1 33 GLU QB 63 no 90.0 33.3 0.175 0.525 0.350 7 2 yes 1.319 1 9
1 33 GLU QG 68 no 60.0 65.5 0.025 0.039 0.013 6 0 no 0.266 0 0
1 36 PHE QB 61 yes 100.0 100.0 0.662 0.662 0.000 7 0 no 0.000 0 0
1 37 SER QB 18 yes 100.0 88.7 2.276 2.566 0.290 16 4 no 0.133 0 0
1 38 SER QB 52 no 100.0 92.7 0.675 0.728 0.053 8 0 no 0.532 0 1
1 39 VAL QG 15 yes 100.0 92.0 16.535 17.967 1.432 17 6 yes 1.537 1 22
1 40 ASN QB 24 no 100.0 95.7 0.504 0.526 0.022 13 4 no 0.238 0 0
1 40 ASN QD 8 no 100.0 95.3 0.471 0.494 0.023 19 7 no 0.673 0 1
1 42 ARG QG 67 no 45.0 30.9 0.002 0.008 0.005 6 0 no 0.181 0 0
1 43 ASP QB 36 no 95.0 88.9 0.623 0.700 0.078 11 4 no 0.673 0 4
1 44 PHE QB 93 no 70.0 68.4 0.170 0.249 0.079 3 0 no 0.747 0 1
1 45 ASP QB 92 no 90.0 98.9 0.005 0.005 0.000 3 0 no 0.303 0 0
1 46 GLY QA 60 no 95.0 98.3 0.645 0.656 0.011 7 0 no 0.225 0 0
1 48 GLY QA 25 no 100.0 99.1 0.703 0.710 0.006 13 5 no 0.071 0 0
1 50 LEU QB 73 no 100.0 99.3 1.102 1.110 0.008 6 1 no 0.139 0 0
1 51 GLU QB 7 no 100.0 86.2 8.708 10.099 1.391 19 2 no 0.528 0 2
1 51 GLU QG 31 yes 100.0 95.1 1.028 1.082 0.053 11 0 no 0.527 0 1
1 52 PHE QB 11 no 100.0 99.6 3.154 3.167 0.012 18 1 no 0.130 0 0
1 53 PRO QB 86 no 100.0 98.3 0.158 0.161 0.003 4 0 no 0.155 0 0
1 53 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 53 PRO QG 98 no 100.0 100.0 0.317 0.317 0.000 2 0 no 0.000 0 0
1 54 SER QB 51 no 80.0 47.0 0.507 1.077 0.570 8 0 yes 1.362 4 11
1 55 GLU QB 37 yes 100.0 99.9 0.354 0.355 0.001 10 0 no 0.051 0 0
1 55 GLU QG 30 yes 90.0 94.7 0.431 0.455 0.024 11 0 no 0.467 0 0
1 56 GLU QB 66 no 60.0 8.4 0.060 0.719 0.658 6 0 yes 0.911 0 28
1 56 GLU QG 59 no 35.0 92.3 0.353 0.382 0.029 7 0 no 0.414 0 0
1 58 LEU QB 26 no 100.0 97.9 1.356 1.386 0.029 12 1 no 0.177 0 0
1 58 LEU QD 5 no 100.0 99.9 10.504 10.520 0.015 21 1 no 0.175 0 0
1 59 VAL QG 33 no 50.0 3.3 0.292 8.894 8.602 11 1 yes 2.613 48 55
1 60 GLU QB 54 yes 100.0 100.0 2.102 2.102 0.000 8 1 no 0.000 0 0
1 60 GLU QG 40 no 50.0 47.1 0.599 1.271 0.672 10 2 yes 1.121 1 12
1 62 LEU QB 23 no 100.0 99.8 0.548 0.549 0.001 13 2 no 0.089 0 0
1 62 LEU QD 20 no 70.0 74.1 3.502 4.728 1.226 14 2 yes 1.635 41 75
1 63 GLU QG 65 no 60.0 1.4 0.000 0.011 0.011 6 0 no 0.168 0 0
1 64 ARG QD 47 no 45.0 49.4 0.027 0.055 0.028 9 2 no 0.389 0 0
1 65 LEU QB 35 no 100.0 99.8 2.793 2.800 0.007 11 4 no 0.050 0 0
1 65 LEU QD 12 yes 95.0 94.7 3.870 4.086 0.217 18 5 yes 1.300 1 2
1 66 ASN QB 46 yes 100.0 100.0 0.185 0.185 0.000 9 2 no 0.000 0 0
1 66 ASN QD 57 no 60.0 49.9 0.233 0.468 0.234 8 5 yes 1.041 1 5
1 67 ASN QB 50 no 100.0 87.5 0.657 0.751 0.094 9 5 no 0.651 0 3
1 67 ASN QD 56 no 85.0 51.0 0.391 0.767 0.376 8 4 yes 2.211 2 4
1 68 ILE QG 44 yes 100.0 100.0 6.138 6.138 0.000 9 0 no 0.038 0 0
1 69 GLU QB 85 no 35.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 69 GLU QG 72 no 50.0 39.0 0.117 0.301 0.183 6 1 no 0.734 0 6
1 70 PHE QB 45 no 100.0 100.0 2.428 2.428 0.000 9 1 no 0.067 0 0
1 71 ARG QD 91 no 35.0 47.0 0.004 0.009 0.005 3 0 no 0.201 0 0
1 71 ARG QG 32 no 65.0 67.1 0.344 0.513 0.169 11 1 no 0.539 0 2
1 72 GLY QA 88 no 100.0 96.9 3.293 3.397 0.104 4 1 no 0.734 0 4
1 73 SER QB 55 no 30.0 24.2 0.076 0.317 0.240 8 2 no 0.437 0 0
1 74 VAL QG 13 no 100.0 99.9 20.028 20.042 0.014 18 6 no 0.300 0 0
1 75 ILE QG 62 no 100.0 100.0 0.510 0.510 0.000 7 1 no 0.022 0 0
1 77 VAL QG 2 yes 95.0 96.6 15.238 15.773 0.535 30 5 yes 1.641 4 6
1 78 GLU QB 81 no 100.0 88.9 1.398 1.572 0.174 5 1 no 0.257 0 0
1 79 ARG QD 80 yes 85.0 67.0 0.334 0.498 0.164 5 1 yes 1.482 1 2
1 80 ASP QB 78 no 85.0 86.0 0.092 0.107 0.015 5 0 no 0.526 0 1
1 81 ASP QB 90 no 55.0 27.1 0.044 0.161 0.117 3 0 no 0.600 0 5
1 82 ASN QB 82 no 65.0 23.2 0.018 0.080 0.061 5 3 no 0.379 0 0
1 82 ASN QD 77 yes 75.0 67.9 0.391 0.576 0.185 6 3 no 0.759 0 5
1 83 PRO QD 89 no 100.0 100.0 0.092 0.092 0.000 3 0 no 0.000 0 0
1 83 PRO QG 97 yes 100.0 69.3 0.139 0.201 0.062 2 0 no 0.231 0 0
1 85 PRO QB 84 yes 100.0 100.0 0.155 0.155 0.000 4 0 no 0.000 0 0
1 85 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ILE QG 58 no 85.0 94.0 0.067 0.071 0.004 7 0 no 0.195 0 0
stop_
save_
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