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 |
|
|
624309 |
5mou   |
34078 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mou
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 12.3
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 39.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1375.520
_Stereo_assign_list.Total_e_high_states 1814.599
_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 ARG QB 44 no 100.0 99.9 0.056 0.056 0.000 4 0 no 0.027 0 0
1 2 ARG QG 43 no 30.0 99.8 0.069 0.069 0.000 4 0 no 0.031 0 0
1 3 ASP QB 15 no 100.0 100.0 0.109 0.109 0.000 8 0 no 0.010 0 0
1 5 TYR QB 13 no 100.0 36.2 16.781 46.309 29.528 9 3 yes 5.748 12 14
1 6 ILE QG 27 no 100.0 99.8 3.318 3.324 0.006 6 2 no 0.103 0 0
1 8 LYS QB 73 no 10.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 LYS QD 68 no 80.0 41.9 1.686 4.021 2.335 1 0 yes 2.828 7 10
1 9 PRO QB 67 no 100.0 100.0 0.312 0.312 0.000 1 0 no 0.000 0 0
1 9 PRO QD 47 no 10.0 97.4 0.114 0.117 0.003 4 1 no 0.173 0 0
1 10 HIS QB 23 no 100.0 97.0 0.687 0.709 0.021 6 0 no 0.180 0 0
1 11 ASN QB 19 no 100.0 63.3 9.513 15.036 5.523 7 3 yes 2.657 10 10
1 11 ASN QD 10 yes 100.0 41.4 5.359 12.947 7.588 10 5 yes 2.921 11 14
1 12 CYS QB 22 no 100.0 99.8 0.654 0.655 0.001 6 0 no 0.075 0 0
1 13 VAL QG 3 no 100.0 24.4 25.599 104.860 79.261 17 9 yes 4.276 72 77
1 14 TYR QB 55 no 100.0 100.0 0.010 0.010 0.000 3 2 no 0.000 0 0
1 15 GLU QB 72 no 60.0 9.7 0.934 9.669 8.735 1 1 yes 1.226 2 6
1 16 CYS QB 42 no 90.0 100.0 0.316 0.316 0.000 4 0 no 0.000 0 0
1 18 ASN QB 26 no 100.0 100.0 1.182 1.182 0.000 6 2 no 0.016 0 0
1 18 ASN QD 62 no 80.0 100.0 0.112 0.112 0.000 2 2 no 0.000 0 0
1 19 PRO QB 66 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.134 0 0
1 19 PRO QD 41 no 100.0 100.0 0.021 0.021 0.000 4 0 no 0.000 0 0
1 20 LYS QB 40 no 100.0 76.0 0.105 0.138 0.033 4 0 no 0.254 0 0
1 20 LYS QG 61 no 70.0 99.2 0.097 0.098 0.001 2 0 no 0.081 0 0
1 21 GLY QA 30 no 100.0 100.0 0.152 0.152 0.000 5 0 no 0.000 0 0
1 23 TYR QB 39 no 90.0 99.9 0.079 0.079 0.000 4 0 no 0.021 0 0
1 25 ASN QB 9 no 100.0 58.1 7.005 12.050 5.044 10 4 yes 2.376 10 10
1 25 ASN QD 16 no 100.0 100.0 1.421 1.421 0.000 8 4 no 0.000 0 0
1 26 ASP QB 38 no 80.0 3.8 0.010 0.262 0.252 4 0 yes 0.542 0 6
1 27 LEU QB 8 no 100.0 63.2 12.130 19.200 7.070 10 4 yes 2.741 10 10
1 27 LEU QD 2 no 70.0 0.3 0.106 30.903 30.797 18 9 yes 5.786 10 10
1 31 ASN QB 5 no 100.0 14.6 1.972 13.468 11.496 12 7 yes 3.287 10 10
1 31 ASN QD 6 no 100.0 32.2 9.897 30.718 20.822 11 5 yes 4.722 10 10
1 32 GLY QA 37 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.080 0 0
1 34 GLU QB 71 yes 100.0 15.9 6.638 41.865 35.226 1 1 yes 6.234 10 10
1 34 GLU QG 60 no 70.0 2.6 2.631 99.591 96.960 2 0 yes 10.246 20 20
1 35 SER QB 59 no 100.0 100.0 0.314 0.314 0.000 2 0 no 0.000 0 0
1 36 GLY QA 14 no 100.0 61.8 6.699 10.845 4.147 8 0 yes 2.216 10 10
1 37 TYR QB 53 no 90.0 99.9 0.074 0.074 0.000 3 0 no 0.022 0 0
1 38 CYS QB 52 no 50.0 100.0 0.087 0.087 0.000 3 0 no 0.000 0 0
1 39 GLN QB 17 no 100.0 100.0 1.709 1.710 0.001 7 0 no 0.059 0 0
1 39 GLN QG 65 no 50.0 99.9 0.133 0.133 0.000 1 0 no 0.032 0 0
1 41 LEU QD 64 no 60.0 100.0 0.359 0.359 0.000 1 0 no 0.021 0 0
1 42 GLY QA 29 no 100.0 99.4 0.072 0.072 0.000 5 0 no 0.067 0 0
1 44 TYR QB 34 yes 100.0 35.0 4.122 11.762 7.640 5 3 yes 3.014 10 10
1 45 GLY QA 36 no 100.0 100.0 0.008 0.008 0.000 4 0 no 0.274 0 0
1 46 ASN QB 12 no 100.0 99.9 0.064 0.064 0.000 9 2 no 0.019 0 0
1 46 ASN QD 54 no 100.0 99.9 0.639 0.640 0.001 3 2 no 0.061 0 0
1 49 TRP QB 21 no 100.0 100.0 1.588 1.588 0.000 6 0 no 0.000 0 0
1 50 CYS QB 7 yes 90.0 9.1 3.266 36.016 32.749 10 2 yes 3.859 31 40
1 51 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QB 32 no 90.0 6.0 4.956 83.011 78.055 5 2 yes 5.863 30 30
1 52 GLN QE 63 no 100.0 100.0 2.200 2.200 0.000 1 0 no 0.000 0 0
1 52 GLN QG 51 no 100.0 100.0 0.573 0.573 0.000 3 0 no 0.000 0 0
1 53 LEU QB 18 no 100.0 19.4 21.238 109.656 88.418 7 1 yes 6.442 30 30
1 53 LEU QD 1 no 100.0 31.6 91.542 289.623 198.080 22 12 yes 6.442 91 100
1 54 PRO QB 25 no 100.0 99.9 1.211 1.212 0.001 6 1 no 0.028 0 0
1 54 PRO QD 49 no 100.0 99.5 0.105 0.105 0.001 4 2 no 0.038 0 0
1 54 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 ASP QB 50 no 100.0 100.0 0.401 0.401 0.000 3 0 no 0.003 0 0
1 56 ASN QB 48 yes 100.0 29.0 15.648 53.940 38.291 4 2 yes 5.858 10 10
1 56 ASN QD 69 no 60.0 100.0 0.028 0.028 0.000 1 1 no 0.000 0 0
1 57 VAL QG 4 no 100.0 53.1 54.420 102.472 48.052 15 9 yes 4.949 30 30
1 58 PRO QB 57 no 60.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
1 58 PRO QD 28 yes 100.0 21.0 38.353 182.611 144.258 6 3 yes 11.271 30 30
1 59 ILE QG 24 yes 100.0 13.7 29.328 213.856 184.529 6 1 yes 13.539 30 30
1 60 ARG QB 33 no 100.0 100.0 0.265 0.265 0.000 5 3 no 0.000 0 0
1 60 ARG QD 46 no 90.0 40.9 4.798 11.744 6.946 4 1 yes 3.557 10 10
1 60 ARG QG 45 no 100.0 13.1 20.568 157.356 136.788 4 1 yes 10.715 30 30
1 61 ILE QG 31 no 70.0 9.1 0.210 2.316 2.107 5 2 yes 1.810 7 10
1 62 PRO QD 20 yes 100.0 14.6 7.916 54.347 46.431 6 0 yes 6.987 10 19
1 63 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 CYS QB 11 yes 100.0 48.2 17.085 35.409 18.324 9 0 yes 3.618 24 30
1 66 HIS QB 56 no 30.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
stop_
save_
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