NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638827 |
6k50   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k50
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 23.3
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.939
_Stereo_assign_list.Total_e_high_states 60.739
_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 44 no 75.0 6.3 0.003 0.046 0.043 4 0 no 0.516 0 2
1 2 PHE QB 16 no 10.0 36.1 0.039 0.110 0.070 10 1 no 0.602 0 1
1 3 GLY QA 49 no 80.0 100.0 0.266 0.266 0.000 3 1 no 0.031 0 0
1 4 CYS QB 53 no 45.0 99.3 0.058 0.058 0.000 2 0 no 0.088 0 0
1 5 ASN QB 14 yes 85.0 51.0 0.208 0.408 0.200 11 6 no 0.201 0 0
1 5 ASN QD 32 no 100.0 99.5 0.102 0.103 0.000 6 4 no 0.068 0 0
1 6 GLY QA 12 no 80.0 25.5 0.434 1.705 1.271 11 4 yes 1.512 2 4
1 7 PRO QB 27 yes 100.0 99.4 0.821 0.826 0.005 7 2 no 0.138 0 0
1 7 PRO QD 9 no 90.0 91.0 0.070 0.077 0.007 12 7 no 0.420 0 0
1 7 PRO QG 28 yes 100.0 99.4 0.760 0.765 0.005 7 4 no 0.086 0 0
1 8 TRP QB 39 yes 75.0 86.1 0.168 0.196 0.027 5 0 no 0.417 0 0
1 9 ASN QB 13 no 75.0 73.8 0.288 0.390 0.102 11 5 no 0.756 0 3
1 9 ASN QD 33 yes 100.0 100.0 0.235 0.235 0.000 6 6 no 0.039 0 0
1 10 GLU QB 22 no 55.0 77.5 0.221 0.285 0.064 9 5 no 0.517 0 1
1 10 GLU QG 21 yes 80.0 78.7 0.951 1.210 0.258 9 4 no 0.847 0 2
1 11 ASP QB 48 no 100.0 99.5 0.078 0.079 0.000 3 1 no 0.702 0 1
1 12 ASP QB 38 no 45.0 59.4 0.117 0.196 0.080 5 0 no 0.692 0 9
1 13 LEU QB 23 no 85.0 36.0 0.026 0.072 0.046 8 2 no 0.417 0 0
1 13 LEU QD 19 no 85.0 99.6 3.959 3.974 0.015 10 4 no 0.316 0 0
1 14 ARG QB 26 no 95.0 93.5 2.485 2.658 0.174 7 1 yes 1.314 1 3
1 14 ARG QD 46 no 40.0 8.0 0.019 0.234 0.215 3 0 no 0.954 0 7
1 14 ARG QG 29 no 45.0 66.0 0.074 0.112 0.038 6 0 no 0.487 0 0
1 15 CYS QB 31 no 55.0 41.8 0.257 0.615 0.358 6 1 no 0.506 0 2
1 16 HIS QB 6 yes 100.0 99.7 0.760 0.762 0.002 13 1 no 0.075 0 0
1 17 ASN QB 11 yes 100.0 97.9 0.546 0.558 0.012 11 4 no 0.132 0 0
1 17 ASN QD 8 no 100.0 99.2 1.949 1.965 0.015 12 7 no 0.236 0 0
1 18 HIS QB 20 no 100.0 92.4 0.428 0.463 0.035 9 1 no 0.602 0 1
1 19 CYS QB 1 yes 100.0 97.7 3.195 3.268 0.074 24 9 no 0.054 0 0
1 20 LYS QB 52 no 70.0 61.9 0.311 0.503 0.192 2 0 yes 0.877 0 14
1 20 LYS QD 60 no 30.0 49.2 0.222 0.451 0.229 1 0 yes 1.665 1 5
1 20 LYS QE 56 no 50.0 47.5 0.007 0.016 0.008 2 2 no 0.222 0 0
1 20 LYS QG 50 no 40.0 30.7 0.022 0.071 0.049 3 2 no 0.641 0 2
1 21 SER QB 37 no 45.0 92.7 0.002 0.002 0.000 5 0 no 0.059 0 0
1 22 ILE QG 7 yes 100.0 100.0 0.492 0.492 0.000 12 0 no 0.032 0 0
1 23 LYS QB 25 no 65.0 50.4 0.082 0.163 0.081 7 0 no 0.548 0 5
1 23 LYS QG 24 no 65.0 45.0 0.043 0.095 0.052 7 0 no 0.399 0 0
1 24 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TYR QB 3 no 100.0 100.0 2.360 2.360 0.000 17 7 no 0.000 0 0
1 26 LYS QB 36 no 85.0 96.2 1.029 1.070 0.040 5 0 no 0.824 0 1
1 26 LYS QD 45 no 30.0 23.9 0.087 0.365 0.277 3 0 yes 1.231 2 8
1 26 LYS QG 43 no 35.0 22.7 0.050 0.222 0.172 4 0 yes 1.083 1 6
1 27 GLY QA 18 yes 100.0 100.0 0.145 0.145 0.000 10 2 no 0.004 0 0
1 28 GLY QA 40 no 100.0 100.0 0.009 0.009 0.000 5 1 no 0.264 0 0
1 29 TYR QB 35 yes 100.0 99.9 0.371 0.371 0.000 5 0 no 0.064 0 0
1 30 CYS QB 10 yes 100.0 98.2 1.100 1.120 0.020 11 3 no 0.286 0 0
1 32 LYS QB 30 no 100.0 97.4 0.298 0.306 0.008 6 1 no 0.162 0 0
1 32 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LYS QE 55 no 35.0 29.3 0.001 0.005 0.003 2 2 no 0.138 0 0
1 32 LYS QG 54 no 65.0 94.4 0.058 0.061 0.003 2 2 no 0.138 0 0
1 33 GLY QA 42 no 90.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 34 GLY QA 47 no 20.0 100.0 0.020 0.020 0.000 3 1 no 0.000 0 0
1 35 PHE QB 17 no 100.0 100.0 0.467 0.467 0.000 10 2 no 0.049 0 0
1 36 VAL QG 2 no 100.0 94.3 23.410 24.815 1.404 19 4 no 0.074 0 0
1 37 CYS QB 15 no 55.0 80.8 0.885 1.095 0.210 10 1 yes 1.360 5 29
1 38 LYS QB 4 yes 100.0 97.3 2.132 2.191 0.058 15 1 no 0.408 0 0
1 38 LYS QD 58 no 85.0 94.7 0.086 0.091 0.005 1 0 no 0.544 0 3
1 38 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 LYS QG 41 no 65.0 99.9 0.080 0.080 0.000 4 0 no 0.034 0 0
1 39 CYS QB 5 no 100.0 100.0 1.856 1.856 0.000 14 5 no 0.044 0 0
1 40 TYR QB 34 no 70.0 98.8 0.650 0.657 0.008 5 0 yes 1.293 7 10
stop_
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