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 |
|
|
483219 |
1wf7   |
11199 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wf7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 29.0
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 15.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 37.017
_Stereo_assign_list.Total_e_high_states 273.821
_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 7 GLY QA 77 yes 95.0 98.7 0.150 0.152 0.002 5 0 no 0.158 0 0
1 8 SER QB 76 no 60.0 70.4 0.017 0.024 0.007 5 0 no 0.155 0 0
1 9 VAL QG 13 yes 95.0 76.4 12.265 16.050 3.785 18 3 yes 2.217 25 28
1 10 SER QB 62 no 10.0 43.7 0.032 0.072 0.041 7 1 no 0.017 0 0
1 11 LEU QB 11 no 100.0 99.7 1.057 1.060 0.003 19 9 no 0.065 0 0
1 11 LEU QD 2 no 100.0 99.6 13.198 13.252 0.054 32 14 no 0.045 0 0
1 12 VAL QG 55 no 55.0 11.9 0.177 1.481 1.304 8 0 yes 1.310 11 33
1 14 PRO QG 85 no 100.0 100.0 0.739 0.739 0.000 3 0 no 0.000 0 0
1 16 PRO QB 81 yes 100.0 99.6 0.590 0.592 0.002 4 0 no 0.070 0 0
1 16 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 TRP QB 30 yes 100.0 99.7 0.158 0.158 0.000 13 6 no 0.036 0 0
1 18 GLY QA 40 no 100.0 97.2 0.781 0.803 0.023 11 7 no 0.444 0 0
1 19 PHE QB 33 no 100.0 99.9 0.955 0.956 0.001 12 3 no 0.052 0 0
1 20 ARG QB 42 yes 100.0 99.9 2.934 2.936 0.002 10 3 no 0.064 0 0
1 21 LEU QB 18 no 100.0 97.5 4.488 4.604 0.117 15 5 no 0.487 0 0
1 21 LEU QD 16 no 100.0 99.7 16.231 16.273 0.041 16 4 no 0.701 0 2
1 22 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 24 yes 100.0 68.1 0.271 0.398 0.127 14 6 no 0.394 0 0
1 24 GLY QA 29 yes 100.0 99.9 4.011 4.016 0.006 13 4 no 0.030 0 0
1 25 LYS QB 70 no 95.0 64.2 0.001 0.002 0.001 6 0 no 0.145 0 0
1 25 LYS QD 89 no 95.0 57.2 0.035 0.061 0.026 3 3 no 0.030 0 0
1 25 LYS QG 69 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ASP QB 68 no 85.0 37.0 0.012 0.032 0.020 6 0 no 0.489 0 0
1 27 PHE QB 20 yes 100.0 70.4 1.152 1.638 0.486 14 5 yes 0.806 0 15
1 28 ASN QB 88 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.077 0 0
1 28 ASN QD 100 no 15.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 MET QB 36 no 100.0 87.7 2.038 2.324 0.286 12 9 no 0.394 0 0
1 30 PRO QB 64 yes 100.0 100.0 0.970 0.970 0.000 7 4 no 0.044 0 0
1 30 PRO QD 57 yes 100.0 100.0 0.481 0.481 0.000 8 2 no 0.000 0 0
1 31 LEU QB 52 no 100.0 100.0 0.987 0.987 0.000 9 3 no 0.000 0 0
1 31 LEU QD 8 no 100.0 99.3 7.225 7.277 0.052 22 7 no 0.054 0 0
1 33 ILE QG 35 no 100.0 99.6 1.389 1.394 0.005 12 5 no 0.048 0 0
1 34 SER QB 31 no 85.0 83.7 0.799 0.955 0.156 12 1 no 0.726 0 5
1 35 SER QB 27 yes 100.0 20.3 0.745 3.666 2.920 13 3 no 0.100 0 0
1 36 LEU QB 32 no 100.0 92.1 2.347 2.548 0.201 12 3 no 0.851 0 6
1 36 LEU QD 10 no 80.0 31.7 1.109 3.500 2.391 20 6 yes 2.351 22 24
1 37 LYS QB 43 no 100.0 100.0 1.179 1.179 0.000 10 4 no 0.000 0 0
1 37 LYS QD 79 no 80.0 47.0 0.007 0.015 0.008 5 4 no 0.444 0 0
1 39 GLY QA 98 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.308 0 0
1 40 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 41 LYS QB 23 no 100.0 71.8 0.173 0.241 0.068 14 6 no 0.528 0 1
1 41 LYS QD 78 no 25.0 90.9 0.016 0.018 0.002 5 1 no 0.126 0 0
1 41 LYS QE 73 no 80.0 4.5 0.009 0.194 0.185 6 3 yes 1.016 1 4
1 41 LYS QG 51 no 60.0 20.9 0.262 1.254 0.993 9 3 yes 1.758 8 8
1 44 GLN QB 63 no 95.0 66.0 0.059 0.089 0.030 7 4 no 0.351 0 0
1 44 GLN QE 74 no 65.0 6.7 0.010 0.151 0.141 6 4 no 0.882 0 5
1 44 GLN QG 49 yes 95.0 92.2 0.278 0.301 0.024 9 2 no 0.492 0 0
1 46 HIS QB 91 no 70.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 19 no 100.0 100.0 13.044 13.046 0.001 14 3 no 0.080 0 0
1 48 ARG QD 67 no 65.0 3.6 0.000 0.011 0.011 6 0 no 0.140 0 0
1 48 ARG QH1 97 no 95.0 57.4 1.006 1.753 0.747 1 0 yes 1.234 3 18
1 49 ILE QG 46 no 20.0 69.9 0.136 0.194 0.058 9 0 no 0.634 0 1
1 50 GLY QA 66 yes 100.0 98.8 0.257 0.261 0.003 6 0 no 0.057 0 0
1 51 ASP QB 4 no 85.0 80.9 3.307 4.088 0.781 24 12 yes 1.533 4 14
1 52 VAL QG 5 yes 100.0 96.7 6.525 6.748 0.223 23 7 no 0.390 0 0
1 53 VAL QG 7 no 100.0 100.0 30.103 30.104 0.001 22 5 no 0.066 0 0
1 54 LEU QB 34 no 85.0 49.6 0.167 0.337 0.170 12 5 no 0.000 0 0
1 54 LEU QD 12 yes 100.0 98.5 7.140 7.252 0.112 19 10 no 0.030 0 0
1 55 SER QB 17 yes 80.0 59.3 4.534 7.645 3.111 15 2 yes 1.093 2 22
1 56 ILE QG 50 yes 100.0 79.5 7.217 9.082 1.866 9 3 yes 1.491 13 22
1 57 ASP QB 48 yes 100.0 100.0 1.274 1.274 0.000 9 1 no 0.000 0 0
1 60 SER QB 45 no 75.0 94.4 0.841 0.891 0.050 9 0 no 0.426 0 0
1 62 GLN QE 99 no 15.0 100.0 0.080 0.080 0.000 1 1 no 0.000 0 0
1 63 GLY QA 82 no 70.0 76.5 0.198 0.258 0.061 4 3 yes 1.056 1 1
1 64 MET QB 47 yes 100.0 99.7 0.243 0.244 0.001 9 1 no 0.079 0 0
1 64 MET QG 41 yes 100.0 100.0 2.581 2.582 0.001 10 1 no 0.058 0 0
1 66 HIS QB 39 yes 100.0 100.0 0.303 0.303 0.000 11 3 no 0.030 0 0
1 67 LEU QD 14 no 45.0 52.6 5.915 11.254 5.338 17 9 yes 2.498 54 61
1 68 GLU QB 38 no 100.0 81.4 1.551 1.906 0.355 11 1 no 0.025 0 0
1 68 GLU QG 37 no 80.0 97.9 0.939 0.959 0.020 11 1 no 0.235 0 0
1 70 GLN QB 59 no 100.0 24.2 1.233 5.088 3.855 8 3 no 0.086 0 0
1 70 GLN QE 72 no 95.0 100.0 0.539 0.539 0.000 6 2 no 0.000 0 0
1 70 GLN QG 15 yes 100.0 62.6 3.174 5.069 1.895 16 2 no 0.038 0 0
1 71 ASN QB 28 no 100.0 91.8 1.707 1.860 0.153 13 4 no 0.000 0 0
1 71 ASN QD 25 no 100.0 84.3 0.089 0.105 0.017 14 7 no 0.067 0 0
1 72 LYS QD 65 no 75.0 68.0 0.070 0.102 0.033 6 0 no 0.375 0 0
1 72 LYS QG 44 yes 100.0 100.0 0.152 0.152 0.000 9 0 no 0.000 0 0
1 73 ILE QG 26 yes 100.0 99.8 0.695 0.697 0.001 13 3 no 0.057 0 0
1 74 LYS QG 61 no 100.0 98.7 0.014 0.014 0.000 7 0 no 0.229 0 0
1 78 GLY QA 96 no 100.0 100.0 0.034 0.034 0.000 1 0 no 0.000 0 0
1 79 SER QB 58 yes 100.0 74.2 0.742 1.000 0.258 8 3 no 0.936 0 7
1 80 LEU QB 6 yes 100.0 98.9 0.858 0.868 0.010 23 10 no 0.153 0 0
1 80 LEU QD 1 no 100.0 98.3 23.111 23.506 0.396 45 16 no 0.051 0 0
1 81 ASN QB 56 no 100.0 85.2 1.779 2.089 0.309 8 2 yes 0.600 0 19
1 81 ASN QD 60 no 45.0 12.0 0.031 0.257 0.226 8 5 no 0.936 0 7
1 82 MET QB 22 yes 100.0 87.6 1.752 2.001 0.249 14 6 no 0.053 0 0
1 82 MET QG 3 no 100.0 77.2 7.278 9.432 2.154 24 9 yes 1.907 2 19
1 84 LEU QB 53 no 100.0 84.9 2.287 2.694 0.406 9 6 no 0.000 0 0
1 84 LEU QD 9 no 100.0 99.9 21.931 21.953 0.022 21 8 no 0.057 0 0
1 85 GLN QB 21 yes 100.0 99.6 1.689 1.695 0.006 14 6 no 0.102 0 0
1 85 GLN QE 80 no 20.0 65.9 0.040 0.061 0.021 5 5 no 0.390 0 0
1 85 GLN QG 71 yes 85.0 85.0 0.351 0.412 0.062 6 1 no 0.654 0 3
1 86 ARG QB 54 no 55.0 79.7 0.335 0.420 0.085 8 0 no 0.419 0 0
1 88 SER QB 75 no 55.0 20.5 0.102 0.495 0.393 5 0 yes 1.162 3 12
1 92 LYS QB 95 no 70.0 4.3 0.000 0.005 0.005 1 0 no 0.318 0 0
1 92 LYS QD 84 no 100.0 99.5 0.012 0.012 0.000 3 0 no 0.326 0 0
1 94 GLU QB 94 no 95.0 84.1 0.056 0.067 0.011 2 1 no 0.557 0 1
1 95 PRO QD 86 no 100.0 51.9 0.035 0.067 0.032 3 1 no 0.557 0 1
1 96 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 GLY QA 90 no 5.0 15.2 0.000 0.000 0.000 2 0 no 0.074 0 0
stop_
save_
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