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 |
|
|
448492 |
2o10   |
15059 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2o10
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 6.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 13.8
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 6.495
_Stereo_assign_list.Total_e_high_states 54.628
_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 GLY QA 63 no 52.6 25.4 0.059 0.233 0.174 4 0 yes 1.194 2 3
1 3 LYS QB 40 no 94.7 95.3 1.984 2.083 0.099 8 2 yes 1.354 1 1
1 3 LYS QE 59 no 47.4 28.1 0.204 0.724 0.521 5 4 yes 1.284 3 9
1 3 LYS QG 35 no 63.2 40.7 0.094 0.231 0.137 9 4 no 0.907 0 7
1 4 CYS QB 5 no 100.0 99.9 1.688 1.689 0.001 24 4 no 0.062 0 0
1 5 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLU QB 76 no 78.9 78.7 1.012 1.286 0.274 3 2 no 0.594 0 1
1 8 GLU QG 71 yes 78.9 41.3 0.166 0.402 0.236 4 2 no 0.740 0 2
1 9 LYS QB 53 no 84.2 78.0 0.193 0.247 0.054 6 3 no 0.657 0 2
1 9 LYS QD 70 no 42.1 6.1 0.003 0.052 0.049 4 2 no 0.657 0 2
1 9 LYS QE 77 no 63.2 27.9 0.006 0.020 0.014 3 3 no 0.441 0 0
1 9 LYS QG 28 no 42.1 92.4 0.017 0.019 0.001 11 4 no 0.441 0 0
1 11 VAL QG 1 no 100.0 96.9 6.584 6.798 0.214 52 17 no 0.226 0 0
1 12 TYR QB 31 no 100.0 98.3 0.153 0.155 0.003 9 0 no 0.217 0 0
1 13 HIS QB 62 no 84.2 93.2 0.081 0.087 0.006 4 0 no 0.334 0 0
1 15 GLU QB 21 yes 100.0 95.1 0.195 0.205 0.010 14 2 no 0.172 0 0
1 15 GLU QG 43 no 57.9 0.2 0.000 0.021 0.021 7 2 no 0.296 0 0
1 16 GLU QB 69 no 100.0 100.0 0.060 0.060 0.000 4 2 no 0.081 0 0
1 16 GLU QG 19 no 100.0 98.7 1.780 1.803 0.024 15 7 no 0.075 0 0
1 17 ILE QG 15 no 100.0 99.2 1.689 1.702 0.013 15 0 no 0.178 0 0
1 18 GLN QB 55 no 63.2 86.4 0.029 0.033 0.005 5 1 no 0.265 0 0
1 18 GLN QE 72 no 15.8 78.6 0.014 0.017 0.004 4 3 no 0.265 0 0
1 18 GLN QG 32 no 63.2 80.3 0.136 0.170 0.033 9 2 no 0.664 0 1
1 19 CYS QB 7 no 47.4 88.1 0.041 0.047 0.006 20 2 no 0.933 0 1
1 20 ASN QB 42 no 5.3 100.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 ASN QD 18 no 94.7 46.3 0.760 1.642 0.882 15 6 no 0.566 0 1
1 21 GLY QA 52 yes 100.0 98.0 0.862 0.879 0.017 6 2 no 0.566 0 1
1 22 ARG QB 27 no 68.4 63.9 0.011 0.018 0.006 11 3 no 0.309 0 0
1 22 ARG QD 80 no 5.3 88.1 0.001 0.001 0.000 2 1 no 0.045 0 0
1 22 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 SER QB 8 no 94.7 91.8 1.006 1.096 0.090 20 8 yes 1.069 1 2
1 24 PHE QB 11 no 100.0 99.7 1.359 1.363 0.005 16 0 no 0.189 0 0
1 25 HIS QB 47 no 100.0 100.0 0.073 0.073 0.000 6 0 no 0.705 0 3
1 26 LYS QB 61 no 89.5 67.8 0.021 0.031 0.010 4 0 no 0.479 0 0
1 26 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 26 LYS QE 75 no 63.2 42.3 0.010 0.025 0.014 3 2 no 0.370 0 0
1 26 LYS QG 49 no 73.7 60.5 0.265 0.438 0.173 6 1 no 0.761 0 5
1 28 CYS QB 38 no 42.1 87.3 0.007 0.008 0.001 8 0 no 0.122 0 0
1 29 PHE QB 9 no 52.6 99.8 0.066 0.066 0.000 18 0 no 0.054 0 0
1 30 HIS QB 37 no 94.7 94.5 0.169 0.179 0.010 8 0 no 0.391 0 0
1 31 CYS QB 4 no 100.0 93.3 5.093 5.461 0.368 27 10 yes 2.563 1 1
1 32 MET QB 17 no 78.9 99.6 0.021 0.021 0.000 15 4 no 0.470 0 0
1 32 MET QG 6 no 31.6 85.8 0.025 0.030 0.004 21 8 no 0.229 0 0
1 34 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QB 51 no 100.0 100.0 0.010 0.010 0.000 6 2 no 0.433 0 0
1 35 ARG QD 57 no 57.9 63.1 0.125 0.197 0.073 5 3 no 0.866 0 1
1 35 ARG QG 67 no 68.4 90.4 0.205 0.226 0.022 4 2 no 0.192 0 0
1 36 LYS QB 23 no 100.0 94.1 0.000 0.000 0.000 14 8 no 0.077 0 0
1 36 LYS QE 58 no 31.6 20.9 0.060 0.288 0.228 5 4 no 0.765 0 3
1 36 LYS QG 46 no 36.8 56.3 0.528 0.938 0.410 7 4 yes 1.745 6 10
1 38 LEU QB 30 no 100.0 99.9 1.463 1.465 0.002 10 2 no 0.117 0 0
1 38 LEU QD 2 no 100.0 95.0 0.995 1.047 0.052 36 10 no 0.765 0 2
1 39 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 65 no 94.7 55.6 0.014 0.025 0.011 4 1 no 0.517 0 1
1 43 VAL QG 3 no 100.0 100.0 8.442 8.443 0.001 34 4 no 0.063 0 0
1 46 HIS QB 13 no 100.0 0.0 0.000 0.263 0.263 16 2 yes 1.264 2 6
1 47 GLU QB 24 no 47.4 51.7 0.017 0.032 0.016 12 3 no 0.367 0 0
1 47 GLU QG 26 no 78.9 68.3 0.021 0.031 0.010 11 3 no 0.411 0 0
1 48 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 50 no 63.2 75.5 0.199 0.263 0.065 6 2 no 0.022 0 0
1 49 GLU QG 73 no 73.7 68.0 0.086 0.127 0.041 3 0 no 0.546 0 1
1 50 ILE QG 10 no 100.0 99.8 5.252 5.261 0.008 18 4 no 0.240 0 0
1 51 TYR QB 12 no 100.0 100.0 0.055 0.055 0.000 16 2 no 0.000 0 0
1 52 CYS QB 34 no 94.7 81.2 1.501 1.849 0.347 9 4 yes 2.379 1 1
1 53 LYS QB 33 no 100.0 100.0 0.045 0.045 0.000 9 3 no 0.000 0 0
1 53 LYS QD 56 no 57.9 100.0 0.100 0.100 0.000 5 2 no 0.000 0 0
1 53 LYS QE 45 no 68.4 39.8 0.393 0.987 0.594 7 4 yes 1.696 9 13
1 53 LYS QG 22 no 100.0 100.0 0.153 0.153 0.000 14 5 no 0.025 0 0
1 54 VAL QG 29 yes 94.7 92.8 1.722 1.856 0.134 10 1 yes 1.575 1 1
1 55 CYS QB 20 no 100.0 100.0 0.116 0.116 0.000 14 2 no 0.008 0 0
1 56 TYR QB 16 no 100.0 100.0 0.053 0.053 0.000 15 1 no 0.000 0 0
1 57 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 58 ARG QB 54 no 42.1 15.6 0.053 0.341 0.288 5 1 no 0.363 0 0
1 58 ARG QD 44 no 42.1 47.2 0.369 0.783 0.413 7 4 yes 1.377 4 12
1 58 ARG QG 39 no 89.5 97.8 0.011 0.012 0.000 8 2 no 0.382 0 0
1 59 ARG QB 25 no 31.6 75.9 0.010 0.014 0.003 12 4 no 0.250 0 0
1 59 ARG QD 14 yes 78.9 83.2 0.179 0.215 0.036 16 8 no 0.768 0 1
1 59 ARG QG 41 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.054 0 0
1 60 TYR QB 36 no 100.0 100.0 0.018 0.018 0.000 8 0 no 0.000 0 0
stop_
save_
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