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 |
|
|
563888 |
2m6y   |
19163 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_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 5.178
_Stereo_assign_list.Total_e_high_states 140.502
_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 11 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 LYS QB 61 no 95.0 93.3 0.104 0.112 0.008 3 0 no 0.388 0 0
1 13 LYS QG 67 no 10.0 68.6 0.016 0.023 0.007 1 0 no 0.382 0 0
1 14 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 TYR QB 13 no 80.0 33.4 0.034 0.103 0.069 12 3 no 0.307 0 0
1 18 TYR QB 9 no 100.0 91.1 1.461 1.604 0.143 16 3 no 0.397 0 0
1 19 ASP QB 3 no 100.0 90.2 2.113 2.342 0.228 19 2 no 0.470 0 0
1 20 VAL QG 4 no 100.0 97.6 14.107 14.452 0.345 19 5 no 0.437 0 0
1 21 LEU QB 31 no 60.0 91.7 0.025 0.027 0.002 9 4 no 0.054 0 0
1 21 LEU QD 8 no 100.0 99.2 9.608 9.681 0.073 17 6 no 0.356 0 0
1 23 VAL QG 2 no 100.0 99.6 33.956 34.084 0.128 24 6 no 0.294 0 0
1 24 LYS QB 18 no 100.0 94.2 0.679 0.721 0.041 11 4 no 0.171 0 0
1 25 PRO QB 57 no 100.0 99.5 1.813 1.822 0.009 5 1 no 0.107 0 0
1 25 PRO QD 34 no 100.0 96.0 1.095 1.141 0.046 8 5 no 0.174 0 0
1 26 ASN QB 54 no 55.0 5.4 0.002 0.032 0.030 5 0 no 0.251 0 0
1 30 GLU QB 53 no 85.0 52.7 0.014 0.027 0.013 5 0 no 0.213 0 0
1 31 GLU QB 7 no 100.0 75.2 1.009 1.341 0.332 17 2 no 0.434 0 0
1 32 LEU QB 24 yes 100.0 95.5 0.222 0.232 0.010 9 1 no 0.129 0 0
1 32 LEU QD 12 no 100.0 96.8 5.087 5.254 0.167 12 3 no 0.434 0 0
1 36 TYR QB 23 no 100.0 99.8 2.146 2.150 0.004 9 1 no 0.145 0 0
1 37 ARG QB 52 no 100.0 77.8 0.017 0.022 0.005 5 0 no 0.386 0 0
1 38 LYS QB 66 no 100.0 98.9 0.528 0.534 0.006 1 0 no 0.178 0 0
1 39 LEU QB 10 no 100.0 90.0 1.191 1.323 0.132 14 0 no 0.343 0 0
1 39 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LEU QB 22 no 100.0 76.4 0.248 0.325 0.077 9 1 no 0.288 0 0
1 41 LEU QD 45 no 100.0 99.5 2.165 2.175 0.010 6 1 no 0.150 0 0
1 42 LYS QB 20 no 100.0 45.0 0.056 0.125 0.069 10 4 no 0.310 0 0
1 42 LYS QG 14 no 45.0 18.6 0.034 0.182 0.148 12 4 no 0.470 0 0
1 43 TYR QB 42 no 95.0 88.5 0.028 0.031 0.004 6 0 no 0.262 0 0
1 44 HIS QB 46 no 20.0 94.2 0.648 0.689 0.040 6 2 no 0.429 0 0
1 45 PRO QB 56 no 100.0 99.3 0.017 0.017 0.000 5 1 no 0.270 0 0
1 47 LYS QB 41 no 100.0 58.2 0.041 0.071 0.030 7 2 no 0.429 0 0
1 48 ASN QB 17 no 100.0 92.6 1.745 1.885 0.140 11 3 no 0.387 0 0
1 49 PRO QB 32 no 95.0 16.9 0.037 0.218 0.181 9 5 no 0.444 0 0
1 49 PRO QD 6 no 100.0 74.9 1.201 1.604 0.403 19 9 no 0.444 0 0
1 49 PRO QG 21 no 100.0 84.8 0.537 0.633 0.097 10 6 no 0.397 0 0
1 50 ASN QB 51 no 65.0 12.8 0.002 0.019 0.017 5 0 no 0.207 0 0
1 51 GLU QB 55 no 100.0 93.4 0.129 0.138 0.009 5 1 no 0.231 0 0
1 51 GLU QG 40 no 90.0 84.8 0.212 0.251 0.038 7 2 no 0.228 0 0
1 52 GLY QA 30 no 50.0 47.5 0.030 0.063 0.033 9 4 no 0.266 0 0
1 54 LYS QB 27 no 90.0 97.0 0.077 0.080 0.002 9 2 no 0.333 0 0
1 54 LYS QG 26 no 80.0 13.4 0.015 0.109 0.095 9 2 no 0.541 0 1
1 55 PHE QB 29 no 100.0 91.0 0.304 0.334 0.030 9 3 no 0.266 0 0
1 57 GLN QB 44 no 100.0 94.4 3.387 3.587 0.201 6 1 no 0.458 0 0
1 57 GLN QG 39 no 100.0 89.6 1.219 1.360 0.141 7 2 no 0.344 0 0
1 58 ILE QG 15 no 100.0 78.0 0.696 0.893 0.197 11 0 no 0.453 0 0
1 59 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 GLN QB 38 no 100.0 32.4 0.121 0.372 0.252 7 1 no 0.432 0 0
1 60 GLN QG 37 no 100.0 95.7 0.735 0.768 0.033 7 1 no 0.255 0 0
1 62 TYR QB 19 no 100.0 100.0 0.002 0.002 0.000 10 1 no 0.094 0 0
1 63 GLU QB 50 no 10.0 9.2 0.003 0.033 0.030 5 0 no 0.190 0 0
1 63 GLU QG 59 no 45.0 93.4 0.084 0.090 0.006 4 0 no 0.171 0 0
1 64 VAL QG 1 no 100.0 97.2 24.997 25.709 0.713 24 5 no 0.520 0 2
1 65 LEU QB 35 no 100.0 99.6 0.392 0.393 0.002 7 0 no 0.063 0 0
1 65 LEU QD 5 no 100.0 99.3 12.713 12.796 0.083 19 6 no 0.274 0 0
1 66 SER QB 49 no 45.0 69.5 0.008 0.011 0.003 5 0 no 0.114 0 0
1 67 ASP QB 33 no 95.0 93.0 0.281 0.302 0.021 8 0 no 0.365 0 0
1 69 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QB 28 no 70.0 17.7 0.002 0.011 0.009 9 3 no 0.181 0 0
1 70 LYS QE 64 no 95.0 100.0 0.201 0.201 0.000 1 0 no 0.000 0 0
1 70 LYS QG 36 no 5.0 61.9 0.000 0.001 0.000 7 1 no 0.064 0 0
1 71 ARG QB 11 no 90.0 94.3 0.007 0.007 0.000 13 4 no 0.124 0 0
1 71 ARG QD 47 no 100.0 99.9 3.433 3.436 0.003 6 5 no 0.142 0 0
1 71 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 48 no 100.0 100.0 0.432 0.432 0.000 5 0 no 0.000 0 0
1 73 LEU QB 16 no 100.0 80.3 0.225 0.280 0.055 11 1 no 0.250 0 0
1 73 LEU QD 43 no 100.0 96.0 3.583 3.734 0.151 6 1 no 0.415 0 0
1 74 TYR QB 25 no 70.0 48.7 0.052 0.107 0.055 9 2 no 0.370 0 0
stop_
save_
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