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 |
|
|
406786 |
1xu6   |
6419 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xu6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 14.5
_Stereo_assign_list.Model_count 60
_Stereo_assign_list.Total_e_low_states 8.901
_Stereo_assign_list.Total_e_high_states 52.351
_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 MET QB 47 no 20.0 44.5 0.010 0.022 0.012 5 1 no 0.482 0 0
1 5 LEU QD 63 no 5.0 80.7 0.001 0.001 0.000 2 0 no 0.098 0 0
1 6 GLU QG 60 no 1.7 2.4 0.000 0.001 0.001 3 2 no 0.182 0 0
1 8 LEU QB 36 no 80.0 44.4 0.030 0.068 0.038 7 2 no 0.878 0 5
1 8 LEU QD 59 no 48.3 4.8 0.004 0.083 0.079 3 1 no 0.620 0 5
1 10 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LYS QG 77 no 73.3 48.3 0.321 0.663 0.343 1 0 yes 1.797 16 28
1 12 HIS QB 76 no 11.7 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 13 LYS QB 53 no 70.0 2.5 0.002 0.061 0.059 4 1 no 0.878 0 5
1 14 PRO QB 29 no 91.7 98.3 0.009 0.009 0.000 9 6 no 0.142 0 0
1 14 PRO QD 35 no 75.0 44.1 0.006 0.013 0.007 8 6 no 0.142 0 0
1 14 PRO QG 45 no 90.0 83.9 0.003 0.003 0.001 6 5 no 0.095 0 0
1 16 GLU QB 42 no 31.7 64.0 0.016 0.026 0.009 6 2 no 0.492 0 0
1 16 GLU QG 83 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.182 0 0
1 18 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 18 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 GLN QB 33 no 18.3 30.1 0.001 0.003 0.002 8 3 no 0.257 0 0
1 23 GLU QB 8 no 73.3 21.4 0.043 0.200 0.157 16 10 yes 1.088 1 2
1 23 GLU QG 38 no 73.3 68.6 1.012 1.476 0.463 7 3 yes 1.831 42 48
1 25 GLU QB 13 no 100.0 96.5 0.053 0.054 0.002 13 7 no 0.183 0 0
1 25 GLU QG 10 no 90.0 91.8 0.051 0.055 0.004 15 9 no 0.512 0 1
1 26 GLY QA 46 no 100.0 98.7 0.708 0.717 0.009 5 0 no 0.144 0 0
1 27 SER QB 25 no 70.0 18.8 0.009 0.049 0.040 9 1 no 0.531 0 1
1 28 CYS QB 26 no 95.0 93.4 3.046 3.262 0.216 9 3 no 0.676 0 9
1 29 ASN QB 52 no 100.0 99.5 0.480 0.483 0.003 4 1 no 0.143 0 0
1 29 ASN QD 2 no 96.7 92.6 1.111 1.200 0.089 29 13 yes 1.082 2 6
1 30 LYS QB 27 no 100.0 100.0 0.113 0.113 0.000 9 4 no 0.034 0 0
1 30 LYS QD 68 no 13.3 13.5 0.001 0.005 0.004 2 2 no 0.000 0 0
1 30 LYS QG 12 no 95.0 77.8 0.266 0.342 0.076 14 8 yes 1.242 2 2
1 31 LYS QB 4 no 58.3 52.8 0.260 0.493 0.233 21 11 yes 1.049 6 47
1 31 LYS QD 81 no 100.0 5.3 0.000 0.000 0.000 1 1 no 0.034 0 0
1 31 LYS QE 17 no 66.7 18.2 0.060 0.331 0.271 12 6 no 0.232 0 0
1 31 LYS QG 7 no 48.3 56.0 0.459 0.819 0.361 18 11 yes 0.763 0 40
1 32 ASP QB 31 yes 98.3 94.3 0.102 0.108 0.006 8 1 no 0.281 0 0
1 33 GLN QB 19 yes 100.0 100.0 0.358 0.358 0.000 11 4 no 0.033 0 0
1 33 GLN QE 44 no 78.3 100.0 0.148 0.148 0.000 6 5 no 0.019 0 0
1 33 GLN QG 9 no 75.0 65.2 0.052 0.080 0.028 15 7 no 0.416 0 0
1 34 ASN QB 20 no 61.7 31.6 0.051 0.162 0.111 11 5 no 0.577 0 2
1 34 ASN QD 28 no 23.3 93.9 0.528 0.563 0.034 9 6 no 0.396 0 0
1 35 GLU QB 51 no 100.0 99.0 0.648 0.655 0.006 4 1 no 0.144 0 0
1 35 GLU QG 16 no 100.0 37.7 0.341 0.906 0.565 12 4 yes 1.639 12 16
1 36 CYS QB 18 no 100.0 79.2 0.002 0.003 0.001 11 0 no 0.146 0 0
1 37 LYS QB 23 no 100.0 99.5 1.917 1.927 0.010 10 2 no 0.144 0 0
1 37 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 LYS QG 75 no 51.7 100.0 0.054 0.054 0.000 1 0 no 0.000 0 0
1 38 SER QB 39 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.262 0 0
1 39 PRO QB 3 no 75.0 25.3 0.303 1.195 0.892 22 16 no 0.966 0 11
1 39 PRO QD 43 yes 96.7 62.4 0.828 1.328 0.500 6 4 no 0.966 0 11
1 39 PRO QG 14 no 88.3 72.0 1.045 1.451 0.406 13 10 no 0.546 0 1
1 40 CYS QB 11 no 95.0 72.6 0.934 1.288 0.353 14 3 yes 1.509 3 5
1 41 LYS QB 67 no 65.0 90.7 0.284 0.312 0.029 2 2 no 0.883 0 3
1 41 LYS QG 21 no 36.7 3.9 0.000 0.007 0.007 10 1 no 0.186 0 0
1 42 TRP QB 24 no 100.0 100.0 0.179 0.179 0.000 9 0 no 0.029 0 0
1 43 HIS QB 30 no 48.3 20.1 0.002 0.011 0.009 8 1 no 0.359 0 0
1 44 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 GLU QB 32 no 98.3 2.9 0.001 0.032 0.031 8 3 no 0.334 0 0
1 48 ASN QB 48 no 56.7 7.4 0.042 0.577 0.534 5 2 yes 1.206 22 26
1 48 ASN QD 34 no 100.0 96.6 0.727 0.753 0.026 8 5 no 0.219 0 0
1 49 LYS QB 58 no 8.3 100.0 0.015 0.015 0.000 3 1 no 0.000 0 0
1 49 LYS QD 65 no 71.7 51.9 0.117 0.226 0.109 2 1 yes 1.028 2 18
1 49 LYS QG 50 no 98.3 95.5 0.302 0.316 0.014 4 0 no 0.823 0 1
1 50 LYS QG 41 no 73.3 83.3 0.047 0.056 0.009 6 1 no 0.309 0 0
1 51 CYS QB 15 no 100.0 99.6 2.038 2.046 0.009 12 4 no 0.531 0 1
1 53 LEU QB 5 no 90.0 88.5 0.243 0.275 0.032 20 9 no 0.592 0 3
1 53 LEU QD 1 yes 93.3 93.2 20.738 22.242 1.503 38 14 yes 2.166 35 50
1 54 ASP QB 6 no 95.0 91.2 1.003 1.100 0.096 18 6 no 0.883 0 9
1 55 LYS QB 55 no 80.0 73.9 0.049 0.066 0.017 3 0 no 0.304 0 0
1 55 LYS QG 73 no 1.7 92.1 0.006 0.006 0.000 1 0 no 0.171 0 0
1 57 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 59 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 LYS QG 57 no 38.3 52.3 0.118 0.226 0.108 3 1 no 0.875 0 7
1 60 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 LYS QG 40 no 73.3 38.6 0.059 0.152 0.093 6 1 no 0.562 0 5
1 61 VAL QG 22 no 85.0 73.6 2.063 2.802 0.739 10 2 no 0.929 0 28
1 64 GLU QB 37 no 46.7 0.5 0.001 0.105 0.105 7 3 no 0.632 0 16
1 64 GLU QG 56 no 1.7 0.0 0.000 0.010 0.010 3 1 no 0.303 0 0
1 67 LYS QB 49 no 95.0 93.9 0.023 0.025 0.002 4 0 no 0.330 0 0
1 68 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 LYS QB 54 no 1.7 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 73 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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