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 |
|
|
603227 |
2n81   |
25830 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n81
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 10.6
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 10.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 252.526
_Stereo_assign_list.Total_e_high_states 402.445
_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 2 LEU QB 46 no 85.0 92.2 0.077 0.084 0.007 4 0 no 0.072 0 0
1 2 LEU QD 17 no 100.0 100.0 8.426 8.426 0.000 6 0 no 0.017 0 0
1 3 SER QB 79 no 50.0 42.6 0.015 0.035 0.020 2 0 no 0.395 0 0
1 4 CYS QB 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 VAL QG 4 no 100.0 99.4 1.367 1.376 0.009 10 0 no 0.094 0 0
1 11 LEU QB 78 no 90.0 72.1 0.012 0.016 0.005 2 0 no 0.239 0 0
1 13 PRO QB 77 yes 100.0 99.9 2.401 2.403 0.002 2 0 no 0.070 0 0
1 13 PRO QD 28 yes 100.0 22.1 3.174 14.348 11.175 5 0 yes 2.554 40 40
1 13 PRO QG 91 no 45.0 100.0 0.031 0.031 0.000 1 0 no 0.000 0 0
1 14 CYS QB 45 no 100.0 100.0 0.164 0.164 0.000 4 0 no 0.000 0 0
1 15 VAL QG 6 no 100.0 100.0 7.835 7.835 0.000 9 2 no 0.000 0 0
1 17 TYR QB 12 no 100.0 99.3 0.375 0.378 0.003 7 0 no 0.122 0 0
1 18 LEU QB 27 no 100.0 100.0 1.437 1.438 0.000 5 0 no 0.031 0 0
1 18 LEU QD 7 no 100.0 100.0 22.243 22.244 0.001 8 0 no 0.048 0 0
1 19 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QE 48 no 25.0 96.6 0.050 0.052 0.002 4 2 no 0.076 0 0
1 19 GLN QG 75 no 45.0 15.6 0.018 0.116 0.098 2 0 no 0.612 0 4
1 21 PRO QB 44 yes 100.0 99.0 0.218 0.220 0.002 4 0 no 0.084 0 0
1 21 PRO QD 43 no 100.0 99.4 0.091 0.091 0.001 4 0 no 0.353 0 0
1 21 PRO QG 90 no 100.0 25.7 6.217 24.162 17.945 1 0 yes 4.409 20 20
1 22 ASN QB 14 no 100.0 99.1 0.293 0.295 0.003 7 4 no 0.076 0 0
1 22 ASN QD 49 no 90.0 99.2 0.041 0.041 0.000 4 4 no 0.057 0 0
1 23 ASN QB 42 no 55.0 24.9 0.002 0.008 0.006 4 0 no 0.329 0 0
1 25 SER QB 74 no 100.0 97.8 0.279 0.285 0.006 2 0 no 0.176 0 0
1 26 PRO QD 13 no 100.0 96.0 0.049 0.051 0.002 7 1 no 0.752 0 2
1 26 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 27 PRO QB 73 no 0.0 0.0 0.000 26.403 26.403 2 0 yes 4.572 40 40
1 27 PRO QD 26 no 55.0 84.4 0.058 0.069 0.011 5 0 no 0.140 0 0
1 27 PRO QG 25 no 100.0 99.9 1.421 1.422 0.001 5 0 no 0.071 0 0
1 28 PRO QD 24 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.076 0 0
1 28 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 PRO QB 72 yes 100.0 71.4 0.130 0.183 0.052 2 0 no 0.264 0 0
1 29 PRO QD 11 yes 100.0 97.6 1.555 1.593 0.038 7 0 no 0.204 0 0
1 29 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 30 CYS QB 38 no 100.0 97.5 0.546 0.560 0.014 4 0 no 0.151 0 0
1 31 CYS QB 23 no 100.0 100.0 1.981 1.981 0.000 5 0 no 0.041 0 0
1 33 GLY QA 47 no 100.0 97.3 0.250 0.256 0.007 4 2 no 0.157 0 0
1 34 VAL QG 10 no 100.0 99.9 5.997 6.003 0.006 7 0 no 0.089 0 0
1 35 LYS QG 58 yes 100.0 98.8 0.278 0.281 0.003 3 1 no 0.194 0 0
1 36 LYS QB 19 no 100.0 99.3 1.536 1.548 0.011 6 2 no 0.157 0 0
1 36 LYS QG 89 no 50.0 72.3 0.062 0.086 0.024 1 0 no 0.322 0 0
1 37 LEU QB 55 no 100.0 71.9 0.198 0.276 0.077 3 0 no 0.328 0 0
1 38 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QB 70 no 100.0 98.5 0.650 0.660 0.010 2 0 no 0.199 0 0
1 45 PRO QD 16 no 100.0 100.0 1.062 1.062 0.000 6 0 no 0.000 0 0
1 45 PRO QG 69 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.166 0 0
1 46 ASP QB 9 no 100.0 100.0 0.288 0.288 0.000 7 0 no 0.022 0 0
1 47 ARG QB 53 no 70.0 57.7 0.046 0.079 0.034 3 0 no 0.336 0 0
1 47 ARG QG 37 no 50.0 36.7 0.096 0.261 0.165 4 0 no 0.992 0 6
1 48 GLN QB 36 no 100.0 95.4 0.112 0.117 0.005 4 0 no 0.094 0 0
1 51 CYS QB 22 no 100.0 100.0 0.928 0.928 0.000 5 0 no 0.022 0 0
1 52 ASN QB 15 no 100.0 99.5 0.900 0.904 0.004 6 0 no 0.133 0 0
1 52 ASN QD 68 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 54 LEU QB 35 yes 90.0 25.4 3.558 14.008 10.450 4 0 yes 4.115 20 21
1 54 LEU QD 52 yes 75.0 34.6 0.148 0.426 0.279 3 0 yes 1.273 2 5
1 55 LYS QG 51 no 55.0 29.9 0.315 1.052 0.737 3 0 yes 1.470 10 17
1 59 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 ILE QG 67 yes 100.0 47.9 8.126 16.956 8.830 2 0 yes 3.510 20 20
1 62 PRO QB 87 no 50.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 PRO QD 66 no 70.0 100.0 0.050 0.050 0.000 2 0 no 0.000 0 0
1 64 LEU QB 21 no 95.0 9.6 16.575 172.189 155.614 5 0 yes 12.884 20 20
1 64 LEU QD 20 no 90.0 40.6 7.306 17.987 10.681 5 0 yes 4.451 28 49
1 65 ASN QB 18 no 100.0 99.8 0.259 0.259 0.000 6 1 no 0.045 0 0
1 65 ASN QD 80 no 100.0 100.0 0.501 0.501 0.000 2 1 no 0.014 0 0
1 67 ASN QB 65 no 65.0 40.6 0.019 0.047 0.028 2 0 no 0.316 0 0
1 67 ASN QD 64 no 100.0 100.0 2.620 2.620 0.000 2 0 no 0.021 0 0
1 68 ASN QB 8 no 100.0 100.0 0.216 0.216 0.000 8 3 no 0.000 0 0
1 68 ASN QD 3 no 100.0 97.7 10.906 11.159 0.253 11 3 no 0.527 0 5
1 72 LEU QB 63 no 25.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QB 57 no 100.0 98.2 0.798 0.813 0.015 3 1 no 0.168 0 0
1 73 PRO QD 34 no 75.0 100.0 0.831 0.831 0.000 4 0 no 0.046 0 0
1 73 PRO QG 86 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.007 0 0
1 75 LYS QB 56 no 100.0 94.4 0.820 0.869 0.049 3 1 no 0.752 0 2
1 75 LYS QG 85 no 75.0 61.9 0.062 0.101 0.038 1 0 no 0.820 0 1
1 76 CYS QB 5 no 100.0 99.4 0.661 0.665 0.004 10 4 no 0.096 0 0
1 77 GLY QA 62 no 100.0 100.0 0.032 0.032 0.000 2 0 no 0.215 0 0
1 78 VAL QG 1 no 100.0 99.9 9.455 9.461 0.006 14 6 no 0.053 0 0
1 79 SER QB 50 no 65.0 100.0 0.028 0.028 0.000 3 0 no 0.006 0 0
1 80 ILE QG 33 no 95.0 89.8 0.392 0.436 0.044 4 0 no 0.888 0 1
1 81 PRO QB 94 no 100.0 100.0 0.820 0.820 0.000 1 1 no 0.021 0 0
1 81 PRO QD 32 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 83 LYS QG 84 no 55.0 7.6 0.006 0.078 0.072 1 0 no 0.699 0 2
1 84 ILE QG 83 yes 85.0 33.1 4.537 13.725 9.187 1 0 yes 3.908 20 20
1 85 SER QB 31 no 70.0 67.5 0.155 0.229 0.074 4 0 no 0.576 0 4
1 87 SER QB 61 no 60.0 75.0 0.009 0.012 0.003 2 0 no 0.164 0 0
1 89 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 CYS QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 VAL QG 2 no 100.0 100.0 7.360 7.361 0.001 12 1 no 0.074 0 0
1 94 ARG QB 30 no 90.0 98.2 0.019 0.019 0.000 4 0 no 0.071 0 0
1 94 ARG QG 59 no 95.0 99.9 0.001 0.001 0.000 2 0 no 0.095 0 0
1 95 PHE QB 29 no 100.0 98.2 0.420 0.428 0.008 4 0 no 0.109 0 0
stop_
save_
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