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 |
|
|
444015 |
2kg9   |
16199 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kg9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 5.8
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 15.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.464
_Stereo_assign_list.Total_e_high_states 129.323
_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 4 LEU QB 69 no 100.0 100.0 0.122 0.122 0.000 14 6 no 0.000 0 0
1 4 LEU QD 19 no 65.0 33.6 0.044 0.131 0.087 35 23 no 0.572 0 3
1 5 LEU QB 12 no 100.0 99.7 0.917 0.920 0.003 41 28 no 0.177 0 0
1 5 LEU QD 9 no 100.0 95.8 6.386 6.664 0.278 44 22 yes 0.776 0 11
1 8 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 ASP QB 30 no 75.0 79.1 0.060 0.076 0.016 28 9 no 0.322 0 0
1 10 LEU QB 15 no 90.0 53.8 0.265 0.493 0.228 37 23 yes 1.239 2 4
1 10 LEU QD 2 no 95.0 69.4 4.011 5.776 1.765 78 58 yes 1.661 13 22
1 11 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 ARG QG 43 yes 100.0 98.7 2.403 2.434 0.031 23 9 no 0.728 0 1
1 12 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 12 ARG QD 81 no 95.0 98.4 0.008 0.008 0.000 10 5 no 0.406 0 0
1 12 ARG QG 68 no 35.0 99.8 0.120 0.121 0.000 14 5 no 0.056 0 0
1 14 LEU QB 36 no 95.0 96.5 0.353 0.366 0.013 25 12 no 0.391 0 0
1 14 LEU QD 6 no 100.0 97.3 4.438 4.561 0.122 52 26 no 0.870 0 4
1 15 VAL QG 14 no 95.0 94.6 8.604 9.094 0.490 39 18 no 0.934 0 3
1 16 GLU QB 58 no 95.0 99.1 0.049 0.050 0.000 18 10 no 0.465 0 0
1 16 GLU QG 67 no 25.0 90.3 0.085 0.095 0.009 15 9 no 0.367 0 0
1 17 SER QB 50 no 40.0 44.2 0.321 0.728 0.407 20 6 no 0.804 0 8
1 19 GLY QA 101 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.010 0 0
1 20 GLU QB 76 yes 75.0 36.2 0.195 0.540 0.345 11 2 yes 1.498 3 4
1 25 ASP QB 84 no 45.0 58.6 0.204 0.347 0.144 8 0 yes 1.264 2 2
1 26 LEU QB 52 no 55.0 53.2 0.176 0.331 0.155 19 7 yes 1.295 3 7
1 26 LEU QD 10 no 50.0 30.5 0.662 2.167 1.505 42 15 yes 2.667 6 21
1 27 SER QB 79 no 80.0 68.1 1.043 1.532 0.489 10 2 no 0.160 0 0
1 28 GLY QA 80 yes 100.0 96.7 0.537 0.556 0.018 10 4 no 0.467 0 0
1 29 ASP QB 87 no 25.0 63.4 0.040 0.063 0.023 8 3 no 0.467 0 0
1 30 PHE QB 21 no 80.0 21.4 0.457 2.140 1.683 34 16 yes 1.985 10 10
1 31 LEU QB 26 no 100.0 70.2 5.115 7.285 2.170 30 20 no 0.764 0 2
1 31 LEU QD 5 no 100.0 98.9 12.297 12.435 0.138 67 38 no 0.261 0 0
1 32 ASP QB 86 no 40.0 61.9 0.023 0.037 0.014 8 3 no 0.384 0 0
1 33 LEU QB 44 no 85.0 99.9 0.090 0.091 0.000 23 10 no 0.000 0 0
1 33 LEU QD 28 no 70.0 3.7 0.088 2.364 2.277 29 16 yes 1.324 7 23
1 34 ARG QB 48 no 75.0 5.2 0.012 0.227 0.215 22 14 no 0.829 0 9
1 34 ARG QD 57 no 75.0 73.4 0.697 0.949 0.252 18 10 yes 1.317 2 5
1 34 ARG QG 46 yes 75.0 63.9 0.202 0.316 0.114 22 10 no 0.999 0 3
1 35 PHE QB 34 no 100.0 95.8 1.711 1.787 0.075 25 9 no 0.126 0 0
1 36 GLU QB 82 no 75.0 78.3 0.140 0.179 0.039 9 1 no 0.528 0 1
1 37 ASP QB 61 no 40.0 69.7 0.053 0.076 0.023 16 6 no 0.606 0 1
1 38 ILE QG 8 no 100.0 99.9 1.793 1.794 0.001 44 18 yes 1.002 1 2
1 39 GLY QA 88 no 95.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0
1 40 TYR QB 11 yes 90.0 79.4 2.320 2.924 0.603 41 25 no 0.813 0 1
1 41 ASP QB 78 no 80.0 54.3 0.030 0.055 0.025 10 2 no 0.501 0 1
1 42 SER QB 91 no 60.0 100.0 0.067 0.067 0.000 6 0 no 0.000 0 0
1 43 LEU QB 64 no 100.0 99.4 0.130 0.131 0.001 15 6 no 0.099 0 0
1 43 LEU QD 72 no 40.0 44.4 1.219 2.745 1.526 13 5 no 0.842 0 12
1 45 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 45 LEU QD 4 no 55.0 70.2 2.819 4.014 1.195 68 21 yes 2.397 15 22
1 46 MET QB 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 MET QG 49 no 100.0 91.6 4.521 4.935 0.414 21 9 yes 1.098 2 11
1 47 GLU QB 29 no 95.0 99.4 0.179 0.180 0.001 29 18 no 0.099 0 0
1 47 GLU QG 60 no 65.0 2.6 0.038 1.456 1.418 17 9 yes 1.601 11 19
1 51 ARG QB 23 no 85.0 60.2 0.013 0.021 0.008 31 20 no 0.205 0 0
1 51 ARG QD 53 no 25.0 63.5 0.050 0.078 0.029 19 12 no 0.460 0 0
1 51 ARG QG 66 no 20.0 65.5 0.000 0.000 0.000 15 9 no 0.010 0 0
1 52 LEU QB 22 no 100.0 99.8 0.999 1.002 0.002 31 16 no 0.180 0 0
1 52 LEU QD 3 no 100.0 99.8 7.352 7.364 0.012 72 48 no 0.217 0 0
1 53 GLU QB 62 no 100.0 99.9 0.410 0.410 0.000 16 8 no 0.080 0 0
1 53 GLU QG 16 no 100.0 99.7 0.432 0.433 0.001 36 17 no 0.071 0 0
1 54 SER QB 100 no 35.0 7.6 0.000 0.001 0.001 2 1 no 0.052 0 0
1 55 ARG QB 32 no 100.0 100.0 0.675 0.675 0.000 27 13 no 0.000 0 0
1 55 ARG QD 59 no 45.0 70.8 0.012 0.017 0.005 18 12 no 0.338 0 0
1 55 ARG QG 42 yes 85.0 68.8 0.263 0.382 0.119 24 16 yes 1.098 1 3
1 56 TYR QB 27 no 95.0 40.0 0.080 0.201 0.120 29 11 yes 1.525 1 1
1 57 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 58 VAL QG 13 no 60.0 68.4 0.139 0.203 0.064 40 21 no 0.935 0 8
1 59 SER QB 77 no 55.0 77.6 0.026 0.034 0.008 11 3 no 0.231 0 0
1 60 ILE QG 40 no 95.0 99.7 1.415 1.418 0.004 24 11 no 0.068 0 0
1 61 PRO QB 56 no 100.0 94.0 3.328 3.539 0.211 18 8 no 0.849 0 7
1 61 PRO QD 20 no 100.0 100.0 0.516 0.516 0.000 34 12 no 0.000 0 0
1 62 ASP QB 70 no 40.0 27.0 0.016 0.058 0.043 14 9 no 0.552 0 1
1 63 ASP QB 73 no 55.0 49.3 0.039 0.079 0.040 13 7 no 0.552 0 1
1 64 VAL QG 17 no 100.0 98.6 1.368 1.387 0.019 35 15 no 0.458 0 0
1 66 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 67 ARG QB 45 no 45.0 64.3 0.786 1.221 0.435 22 6 no 0.849 0 16
1 68 VAL QG 7 no 100.0 71.8 6.031 8.395 2.364 49 22 no 0.829 0 11
1 69 ASP QB 74 no 60.0 67.2 0.008 0.013 0.004 12 2 no 0.223 0 0
1 71 PRO QB 25 no 100.0 94.7 1.997 2.109 0.113 30 16 no 0.010 0 0
1 71 PRO QD 31 no 80.0 89.1 0.027 0.030 0.003 28 11 no 0.437 0 0
1 71 PRO QG 39 no 90.0 100.0 0.110 0.110 0.000 24 11 no 0.000 0 0
1 72 ARG QB 37 no 45.0 6.1 0.021 0.342 0.321 25 17 no 0.829 0 11
1 72 ARG QD 54 no 70.0 87.1 0.010 0.011 0.001 19 14 no 0.245 0 0
1 72 ARG QG 65 no 70.0 5.9 0.001 0.025 0.024 15 9 no 0.465 0 0
1 72 ARG QH1 98 no 100.0 94.0 0.000 0.000 0.000 3 3 no 0.020 0 0
1 72 ARG QH2 97 no 30.0 0.4 0.000 0.002 0.002 3 3 no 0.114 0 0
1 73 GLU QB 51 no 65.0 100.0 0.098 0.098 0.000 20 11 no 0.000 0 0
1 73 GLU QG 55 no 85.0 98.4 0.065 0.066 0.001 18 7 no 0.661 0 2
1 74 LEU QB 33 no 100.0 100.0 2.362 2.362 0.000 26 7 no 0.012 0 0
1 74 LEU QD 90 no 80.0 6.4 0.062 0.958 0.896 7 6 no 0.842 0 6
1 75 LEU QB 24 no 100.0 98.7 0.471 0.477 0.006 31 21 no 0.088 0 0
1 75 LEU QD 1 no 100.0 99.8 6.677 6.690 0.013 79 61 no 0.437 0 0
1 76 ASP QB 85 no 95.0 100.0 0.022 0.022 0.000 8 2 no 0.000 0 0
1 77 LEU QB 38 no 75.0 87.4 0.075 0.086 0.011 24 9 no 0.438 0 0
1 77 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 78 ILE QG 63 no 100.0 100.0 0.368 0.368 0.000 15 4 no 0.025 0 0
1 79 ASN QB 35 no 100.0 92.7 0.112 0.120 0.009 25 12 no 0.377 0 0
1 79 ASN QD 18 no 70.0 27.3 0.094 0.343 0.249 35 23 no 0.547 0 2
1 80 GLY QA 99 no 100.0 100.0 0.754 0.754 0.000 2 1 no 0.038 0 0
1 82 LEU QB 47 no 80.0 21.4 0.002 0.010 0.008 22 13 no 0.273 0 0
1 82 LEU QD 41 no 100.0 100.0 3.505 3.505 0.000 24 14 no 0.033 0 0
1 84 GLU QB 83 no 55.0 48.2 0.003 0.006 0.003 9 3 no 0.142 0 0
1 84 GLU QG 89 no 10.0 93.6 0.012 0.012 0.001 7 2 no 0.100 0 0
stop_
save_
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