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 |
|
|
581208 |
2mnu   |
19906 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mnu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.608
_Stereo_assign_list.Total_e_high_states 124.017
_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 9 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 56 no 10.0 79.0 0.041 0.052 0.011 6 0 no 0.191 0 0
1 10 LEU QD 51 no 75.0 99.5 1.792 1.801 0.009 7 2 no 0.343 0 0
1 11 SER QB 107 no 100.0 93.7 1.025 1.094 0.069 1 0 no 0.406 0 0
1 12 PHE QB 106 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.194 0 0
1 13 VAL QG 112 no 100.0 100.0 0.094 0.094 0.000 1 1 no 0.000 0 0
1 14 ASP QB 94 no 100.0 100.0 0.889 0.889 0.000 2 1 no 0.000 0 0
1 15 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 ASP QB 93 no 100.0 98.1 4.493 4.580 0.087 2 1 no 0.451 0 0
1 18 SER QB 60 no 80.0 98.4 0.497 0.505 0.008 5 1 no 0.382 0 0
1 19 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 LEU QB 80 no 100.0 99.8 2.361 2.365 0.004 3 3 no 0.153 0 0
1 23 ARG QB 92 no 100.0 99.8 1.933 1.936 0.003 2 1 no 0.120 0 0
1 23 ARG QD 88 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.217 0 0
1 23 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TRP QB 61 no 55.0 64.1 0.035 0.055 0.020 5 2 no 0.345 0 0
1 26 PRO QB 97 no 100.0 100.0 0.003 0.003 0.000 2 2 no 0.174 0 0
1 26 PRO QD 110 no 100.0 99.8 1.109 1.111 0.002 1 1 no 0.135 0 0
1 26 PRO QG 96 no 100.0 98.9 0.015 0.015 0.000 2 2 no 0.187 0 0
1 27 LEU QB 30 no 100.0 99.9 4.373 4.378 0.005 11 7 no 0.219 0 0
1 27 LEU QD 52 no 100.0 97.9 5.321 5.437 0.116 7 4 no 0.302 0 0
1 28 ASN QB 38 no 100.0 79.8 0.842 1.055 0.213 10 2 no 0.467 0 0
1 29 SER QB 72 no 100.0 100.0 2.379 2.379 0.000 4 2 no 0.000 0 0
1 30 SER QB 23 no 100.0 97.7 2.607 2.667 0.060 12 9 no 0.297 0 0
1 34 GLY QA 104 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.236 0 0
1 36 ARG QB 87 no 100.0 100.0 0.107 0.107 0.000 2 0 no 0.000 0 0
1 36 ARG QG 26 no 100.0 99.5 6.288 6.319 0.030 11 2 no 0.310 0 0
1 39 VAL QG 21 no 100.0 99.8 6.865 6.876 0.011 12 2 no 0.195 0 0
1 40 VAL QG 58 no 100.0 99.0 5.423 5.480 0.057 6 3 no 0.297 0 0
1 43 GLY QA 66 no 50.0 98.4 0.001 0.001 0.000 4 0 no 0.013 0 0
1 44 GLU QB 103 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.064 0 0
1 46 ILE QG 27 no 100.0 97.2 2.226 2.289 0.064 11 6 no 0.302 0 0
1 47 PRO QD 22 no 100.0 94.8 0.806 0.850 0.044 12 5 no 0.255 0 0
1 47 PRO QG 71 no 100.0 97.3 1.373 1.410 0.037 4 2 no 0.302 0 0
1 48 ILE QG 86 no 100.0 99.9 2.307 2.310 0.003 2 0 no 0.159 0 0
1 50 GLU QB 65 no 100.0 99.3 0.388 0.391 0.003 4 0 no 0.096 0 0
1 50 GLU QG 102 no 70.0 99.1 1.626 1.640 0.015 1 0 no 0.293 0 0
1 51 ASP QB 8 no 100.0 98.6 4.073 4.130 0.057 16 4 no 0.308 0 0
1 52 PHE QD 77 no 90.0 54.0 0.000 0.001 0.000 3 0 no 0.081 0 0
1 53 VAL QG 3 no 100.0 97.0 1.506 1.552 0.046 23 8 no 0.271 0 0
1 54 ASP QB 6 no 100.0 99.6 0.258 0.259 0.001 17 2 no 0.071 0 0
1 55 SER QB 85 no 85.0 94.5 0.645 0.683 0.038 2 0 no 0.338 0 0
1 56 SER QB 109 no 100.0 100.0 2.424 2.424 0.000 1 1 no 0.071 0 0
1 57 VAL QG 25 no 100.0 100.0 1.705 1.705 0.000 11 2 no 0.050 0 0
1 58 GLY QA 79 no 40.0 74.9 0.050 0.066 0.017 3 3 no 0.187 0 0
1 59 TYR QB 68 no 50.0 99.9 1.413 1.415 0.002 4 1 no 0.100 0 0
1 60 TYR QB 4 no 100.0 92.3 1.379 1.494 0.115 19 7 no 0.486 0 0
1 60 TYR QE 108 no 100.0 100.0 0.003 0.003 0.000 1 1 no 0.256 0 0
1 62 VAL QG 15 no 100.0 99.8 10.853 10.874 0.021 14 3 no 0.238 0 0
1 64 GLY QA 37 no 100.0 89.7 0.385 0.429 0.044 10 2 no 0.196 0 0
1 65 LEU QD 1 no 100.0 99.5 10.506 10.555 0.049 30 3 no 0.277 0 0
1 66 GLU QB 84 no 95.0 100.0 0.680 0.680 0.000 2 0 no 0.028 0 0
1 66 GLU QG 70 no 100.0 96.5 1.714 1.777 0.063 4 2 no 0.313 0 0
1 67 PRO QB 57 no 100.0 100.0 0.071 0.071 0.000 6 2 no 0.000 0 0
1 67 PRO QD 91 no 95.0 91.4 0.359 0.393 0.034 2 1 no 0.282 0 0
1 67 PRO QG 83 no 100.0 96.9 0.737 0.761 0.024 2 0 no 0.247 0 0
1 68 GLY QA 45 no 100.0 0.0 0.000 0.129 0.129 8 2 no 0.319 0 0
1 69 ILE QG 36 no 100.0 98.4 0.617 0.627 0.010 10 0 no 0.170 0 0
1 70 ASP QB 17 no 100.0 89.9 0.927 1.031 0.104 13 0 no 0.330 0 0
1 71 TYR QB 11 no 100.0 97.2 1.648 1.696 0.047 15 0 no 0.253 0 0
1 71 TYR QD 64 no 95.0 61.3 0.031 0.051 0.020 4 0 no 0.346 0 0
1 72 ASP QB 2 no 100.0 97.1 5.243 5.401 0.159 23 2 no 0.399 0 0
1 73 ILE QG 101 no 90.0 43.3 0.015 0.035 0.020 1 0 no 0.297 0 0
1 74 SER QB 44 no 0.0 0.0 0.000 0.012 0.012 8 0 no 0.282 0 0
1 75 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ILE QG 35 no 100.0 96.5 0.112 0.116 0.004 10 0 no 0.186 0 0
1 78 LEU QB 63 no 55.0 100.0 0.122 0.122 0.000 4 0 no 0.000 0 0
1 79 ILE QG 24 no 100.0 95.7 1.941 2.028 0.086 11 2 no 0.412 0 0
1 80 ASN QB 5 no 100.0 97.6 1.110 1.138 0.028 17 0 no 0.233 0 0
1 81 GLY QA 100 no 100.0 99.4 0.196 0.197 0.001 1 0 no 0.138 0 0
1 84 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 99 no 65.0 98.8 1.026 1.039 0.013 1 0 no 0.289 0 0
2 3 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 PRO QB 13 no 35.0 84.1 0.105 0.125 0.020 15 6 no 0.306 0 0
2 4 PRO QD 29 no 25.0 59.9 0.021 0.034 0.014 11 7 no 0.303 0 0
2 4 PRO QG 9 no 100.0 98.7 0.351 0.356 0.005 16 7 no 0.230 0 0
2 5 ILE QG 14 no 55.0 57.3 0.040 0.071 0.030 14 0 no 0.319 0 0
2 6 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 6 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 6 GLN QG 69 no 5.0 55.3 0.025 0.046 0.020 4 2 no 0.388 0 0
2 7 GLY QA 39 no 100.0 98.3 1.908 1.941 0.033 9 0 no 0.261 0 0
2 8 SER QB 7 no 100.0 98.4 2.113 2.147 0.034 16 0 no 0.246 0 0
2 9 TRP QB 34 no 100.0 100.0 0.659 0.659 0.000 10 0 no 0.000 0 0
2 11 TRP QB 43 no 35.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 12 GLU QB 50 no 90.0 100.0 0.026 0.026 0.000 7 2 no 0.000 0 0
2 12 GLU QG 28 no 90.0 66.4 0.191 0.288 0.097 11 7 no 0.454 0 0
2 13 ASN QB 18 no 50.0 30.8 0.038 0.122 0.085 13 9 no 0.454 0 0
2 13 ASN QD 73 no 100.0 100.0 0.008 0.008 0.000 4 4 no 0.120 0 0
2 14 GLY QA 55 no 100.0 100.0 0.710 0.710 0.000 6 0 no 0.000 0 0
2 15 LYS QB 12 no 100.0 100.0 0.195 0.195 0.000 15 6 no 0.011 0 0
2 15 LYS QD 46 no 50.0 96.2 0.222 0.231 0.009 8 3 no 0.255 0 0
2 15 LYS QE 42 no 45.0 100.0 0.027 0.027 0.000 9 8 no 0.011 0 0
2 15 LYS QG 16 no 100.0 45.7 0.038 0.083 0.045 14 7 no 0.363 0 0
2 16 TRP QB 33 no 5.0 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 18 TRP QB 32 no 100.0 99.4 1.871 1.882 0.011 10 0 no 0.382 0 0
2 19 LYS QB 20 no 35.0 22.5 0.003 0.014 0.011 12 2 no 0.212 0 0
2 19 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 19 LYS QE 41 no 25.0 86.6 0.095 0.110 0.015 9 8 no 0.212 0 0
2 19 LYS QG 40 no 80.0 92.3 0.008 0.009 0.001 9 3 no 0.093 0 0
2 20 GLY QA 62 no 100.0 100.0 0.071 0.071 0.000 4 0 no 0.297 0 0
2 21 ILE QG 48 no 60.0 88.4 0.102 0.115 0.013 7 0 no 0.252 0 0
2 22 ILE QG 75 no 100.0 99.1 1.934 1.951 0.017 3 0 no 0.324 0 0
2 23 ARG QB 10 no 100.0 100.0 1.105 1.106 0.000 16 11 no 0.067 0 0
2 23 ARG QD 31 no 65.0 0.1 0.000 0.076 0.076 11 9 no 0.339 0 0
2 23 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
2 24 LEU QB 49 no 20.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 24 LEU QD 19 no 100.0 98.3 0.074 0.075 0.001 12 2 no 0.102 0 0
2 25 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 25 GLU QG 53 no 100.0 22.3 0.000 0.002 0.001 6 0 no 0.104 0 0
2 26 GLN QB 59 no 90.0 93.8 0.341 0.363 0.022 5 0 no 0.307 0 0
2 26 GLN QG 74 no 50.0 85.2 0.154 0.180 0.027 3 0 no 0.377 0 0
stop_
save_
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