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 |
|
|
637647 |
6nu4   |
30565 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nu4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.974
_Stereo_assign_list.Total_e_high_states 50.343
_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 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 1 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 5 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 5 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 5 ARG QG 81 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 6 TYR QB 30 no 70.0 70.1 0.001 0.001 0.000 10 0 no 0.102 0 0
1 7 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 9 TYR QB 41 no 15.0 76.6 0.015 0.019 0.004 9 5 no 0.110 0 0
1 10 PRO QB 54 no 100.0 99.5 0.153 0.154 0.001 7 3 no 0.118 0 0
1 10 PRO QD 50 no 100.0 97.7 0.211 0.216 0.005 8 7 no 0.118 0 0
1 10 PRO QG 68 no 95.0 100.0 0.549 0.550 0.000 5 3 no 0.051 0 0
1 12 ILE QG 36 no 20.0 95.3 0.004 0.004 0.000 9 0 no 0.058 0 0
1 13 ASP QB 70 no 30.0 65.8 0.009 0.014 0.005 4 0 no 0.176 0 0
1 14 ARG QB 40 no 80.0 87.6 0.102 0.117 0.014 9 5 no 0.367 0 0
1 14 ARG QD 67 no 60.0 98.6 0.833 0.845 0.012 5 3 no 0.329 0 0
1 14 ARG QG 48 no 70.0 98.9 0.720 0.728 0.008 8 2 no 0.201 0 0
1 15 GLY QA 53 no 100.0 96.4 0.537 0.558 0.020 7 3 no 0.367 0 0
1 16 ASP QB 56 no 95.0 99.8 0.651 0.652 0.001 6 1 no 0.113 0 0
1 17 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 HIS QB 51 no 30.0 99.4 0.087 0.088 0.001 7 0 no 0.082 0 0
1 21 CYS QB 38 no 100.0 99.4 1.021 1.027 0.006 9 1 no 0.137 0 0
1 22 ASP QB 23 no 40.0 82.4 0.103 0.125 0.022 12 2 no 0.246 0 0
1 23 LYS QB 32 no 95.0 96.7 0.915 0.946 0.031 10 2 no 0.763 0 1
1 23 LYS QD 63 no 40.0 98.6 0.639 0.648 0.009 5 1 no 0.205 0 0
1 23 LYS QE 83 no 20.0 99.5 0.051 0.052 0.000 2 1 no 0.058 0 0
1 23 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 25 HIS QB 18 no 100.0 98.5 1.829 1.857 0.027 13 2 no 0.218 0 0
1 26 PRO QB 10 no 100.0 97.9 1.238 1.266 0.027 15 5 no 0.166 0 0
1 26 PRO QD 4 no 100.0 96.3 0.338 0.351 0.013 17 7 no 0.118 0 0
1 26 PRO QG 58 no 100.0 99.8 2.736 2.742 0.006 6 3 no 0.137 0 0
1 27 ASN QB 44 no 90.0 95.3 0.048 0.051 0.002 8 0 no 0.145 0 0
1 29 CYS QB 28 no 75.0 98.5 1.703 1.728 0.025 11 3 no 0.246 0 0
1 30 LYS QB 25 no 90.0 95.1 0.033 0.035 0.002 12 4 no 0.101 0 0
1 30 LYS QD 74 no 70.0 72.2 0.175 0.242 0.067 4 2 no 0.915 0 1
1 30 LYS QE 66 no 50.0 98.9 0.299 0.302 0.003 5 3 no 0.216 0 0
1 30 LYS QG 12 no 90.0 94.1 0.207 0.220 0.013 15 6 no 0.219 0 0
1 31 LYS QB 21 no 100.0 85.1 0.177 0.209 0.031 13 6 no 0.476 0 0
1 31 LYS QD 79 no 75.0 24.6 0.002 0.007 0.005 3 2 no 0.363 0 0
1 31 LYS QE 59 no 40.0 66.3 0.049 0.074 0.025 6 4 no 0.476 0 0
1 31 LYS QG 17 no 100.0 99.6 3.585 3.600 0.014 14 5 no 0.217 0 0
1 32 LYS QB 6 no 100.0 94.5 0.444 0.470 0.026 16 6 no 0.343 0 0
1 32 LYS QD 78 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.140 0 0
1 32 LYS QE 49 no 100.0 99.4 4.237 4.264 0.027 8 5 no 0.208 0 0
1 32 LYS QG 9 no 100.0 99.7 4.158 4.169 0.011 15 5 no 0.201 0 0
1 33 GLN QB 27 no 100.0 99.6 2.270 2.279 0.009 11 0 no 0.260 0 0
1 33 GLN QG 46 no 100.0 98.7 1.806 1.829 0.023 8 1 no 0.251 0 0
1 35 ASN QB 16 no 80.0 96.8 0.579 0.598 0.019 14 5 no 0.204 0 0
1 36 PRO QB 15 no 100.0 96.6 0.238 0.247 0.008 14 5 no 0.078 0 0
1 36 PRO QD 3 no 100.0 56.1 0.031 0.056 0.025 19 11 no 0.179 0 0
1 36 PRO QG 13 no 100.0 91.3 0.202 0.221 0.019 15 9 no 0.186 0 0
1 37 TYR QB 20 no 90.0 89.9 0.212 0.236 0.024 13 4 no 0.179 0 0
1 38 ARG QB 31 no 100.0 97.4 1.455 1.494 0.039 10 2 no 0.276 0 0
1 38 ARG QD 77 no 10.0 11.9 0.002 0.019 0.017 4 3 no 0.276 0 0
1 38 ARG QG 62 no 80.0 91.2 0.148 0.163 0.014 5 1 no 0.423 0 0
1 39 ARG QB 24 no 100.0 99.1 1.514 1.528 0.013 12 3 no 0.222 0 0
1 39 ARG QD 76 no 5.0 99.9 0.008 0.008 0.000 4 3 no 0.012 0 0
1 39 ARG QG 72 no 15.0 89.5 0.006 0.007 0.001 4 1 no 0.105 0 0
1 40 GLY QA 39 no 100.0 98.7 1.469 1.488 0.019 9 2 no 0.272 0 0
1 41 CYS QB 8 no 95.0 98.6 0.789 0.800 0.011 16 8 no 0.246 0 0
1 42 GLY QA 14 no 100.0 99.2 1.157 1.167 0.010 14 2 no 0.208 0 0
1 43 VAL QG 2 no 100.0 98.5 1.399 1.421 0.021 19 6 no 0.305 0 0
1 44 LEU QB 19 no 100.0 99.5 0.442 0.444 0.002 13 4 no 0.135 0 0
1 44 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 45 GLU QB 5 no 100.0 97.7 0.857 0.877 0.020 17 10 no 0.305 0 0
1 45 GLU QG 34 no 30.0 61.0 0.009 0.014 0.006 10 3 no 0.327 0 0
1 46 GLY QA 7 no 100.0 97.5 0.717 0.736 0.018 16 7 no 0.263 0 0
1 47 CYS QB 1 no 100.0 99.2 2.406 2.425 0.018 21 11 no 0.263 0 0
1 48 HIS QB 55 no 75.0 90.9 0.099 0.109 0.010 6 0 no 0.230 0 0
1 49 ARG QB 43 no 55.0 96.5 0.061 0.063 0.002 8 0 no 0.210 0 0
1 49 ARG QG 71 no 45.0 95.6 0.258 0.270 0.012 4 1 no 0.445 0 0
1 50 GLU QB 33 no 65.0 93.5 0.571 0.611 0.040 10 3 no 0.465 0 0
1 50 GLU QG 47 no 45.0 94.2 0.091 0.097 0.006 8 2 no 0.213 0 0
1 52 GLY QA 11 no 45.0 50.8 0.027 0.053 0.026 15 6 no 0.508 0 1
1 53 PRO QB 26 no 100.0 99.0 0.444 0.449 0.005 12 7 no 0.197 0 0
1 53 PRO QD 42 no 35.0 98.3 0.038 0.039 0.001 9 7 no 0.049 0 0
1 53 PRO QG 60 no 95.0 99.5 0.464 0.467 0.003 6 6 no 0.152 0 0
1 54 LYS QB 57 no 50.0 87.5 0.049 0.056 0.007 6 2 no 0.311 0 0
1 54 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 LYS QE 73 no 100.0 96.7 1.396 1.444 0.048 4 2 no 0.427 0 0
1 54 LYS QG 65 no 95.0 86.2 0.002 0.002 0.000 5 2 no 0.058 0 0
1 55 PRO QB 35 no 100.0 95.4 0.112 0.117 0.005 10 7 no 0.067 0 0
1 55 PRO QD 22 no 100.0 96.2 0.164 0.171 0.007 13 9 no 0.197 0 0
1 55 PRO QG 64 no 100.0 100.0 0.011 0.011 0.000 5 2 no 0.132 0 0
stop_
save_
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