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 |
|
|
398448 |
1tiz   |
6209 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tiz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_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 0.907
_Stereo_assign_list.Total_e_high_states 65.043
_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 SER QB 69 no 85.0 91.5 0.054 0.059 0.005 8 1 no 0.154 0 0
1 4 LYS QB 77 no 100.0 100.0 0.170 0.170 0.000 7 1 no 0.000 0 0
1 4 LYS QD 103 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.030 0 0
1 4 LYS QE 102 no 25.0 99.2 0.043 0.044 0.000 3 2 no 0.077 0 0
1 4 LYS QG 97 no 70.0 99.6 0.093 0.094 0.000 4 2 no 0.077 0 0
1 5 ARG QB 75 no 95.0 100.0 0.065 0.065 0.000 8 4 no 0.000 0 0
1 5 ARG QD 86 no 35.0 97.2 0.037 0.039 0.001 6 3 no 0.104 0 0
1 5 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 6 VAL QG 39 no 100.0 100.0 0.144 0.144 0.000 13 5 no 0.000 0 0
1 7 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 8 GLU QB 43 no 100.0 100.0 0.000 0.000 0.000 12 4 no 0.075 0 0
1 8 GLU QG 64 no 70.0 99.9 0.425 0.425 0.000 9 4 no 0.052 0 0
1 9 LYS QB 63 no 55.0 92.4 0.064 0.069 0.005 9 4 no 0.178 0 0
1 9 LYS QD 45 no 95.0 99.5 1.536 1.543 0.007 12 7 no 0.186 0 0
1 9 LYS QE 88 no 55.0 99.7 0.500 0.501 0.002 6 5 no 0.169 0 0
1 9 LYS QG 47 no 100.0 100.0 0.000 0.000 0.000 12 8 no 0.024 0 0
1 10 PHE QB 24 no 100.0 96.4 1.469 1.524 0.055 16 5 no 0.296 0 0
1 11 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 12 LYS QB 74 no 100.0 97.9 1.143 1.168 0.024 8 4 no 0.282 0 0
1 12 LYS QD 85 no 100.0 98.7 2.746 2.783 0.037 6 2 no 0.193 0 0
1 12 LYS QE 87 no 60.0 99.9 0.953 0.954 0.001 6 4 no 0.087 0 0
1 12 LYS QG 51 no 100.0 98.8 0.650 0.658 0.008 11 4 no 0.123 0 0
1 13 ASN QB 52 no 100.0 100.0 0.000 0.000 0.000 11 5 no 0.004 0 0
1 13 ASN QD 60 no 55.0 91.0 0.217 0.238 0.021 10 8 no 0.382 0 0
1 14 LYS QB 96 no 100.0 100.0 0.007 0.007 0.000 4 1 no 0.164 0 0
1 14 LYS QD 73 no 90.0 99.6 0.127 0.127 0.001 8 4 no 0.065 0 0
1 14 LYS QE 92 no 20.0 100.0 0.031 0.031 0.000 5 4 no 0.000 0 0
1 14 LYS QG 66 no 50.0 100.0 0.476 0.476 0.000 9 5 no 0.017 0 0
1 15 ASP QB 32 no 55.0 100.0 0.005 0.005 0.000 15 7 no 0.000 0 0
1 16 GLY QA 50 no 60.0 3.0 0.002 0.083 0.081 11 3 no 0.313 0 0
1 17 LYS QB 36 no 100.0 98.6 1.027 1.041 0.015 14 8 no 0.148 0 0
1 17 LYS QD 31 no 100.0 100.0 2.684 2.685 0.000 15 5 no 0.050 0 0
1 17 LYS QE 67 no 100.0 99.7 2.264 2.271 0.007 9 7 no 0.107 0 0
1 17 LYS QG 35 no 100.0 100.0 1.352 1.352 0.000 14 8 no 0.000 0 0
1 18 LEU QB 4 no 100.0 54.0 0.064 0.119 0.055 33 13 no 0.250 0 0
1 18 LEU QD 1 no 100.0 100.0 6.013 6.013 0.000 49 23 no 0.000 0 0
1 19 SER QB 23 no 15.0 0.3 0.000 0.001 0.001 16 5 no 0.049 0 0
1 20 LEU QB 17 no 25.0 42.0 0.001 0.002 0.001 18 7 no 0.049 0 0
1 20 LEU QD 2 no 100.0 99.2 1.523 1.535 0.012 40 15 no 0.154 0 0
1 21 ASP QB 80 no 60.0 100.0 0.139 0.139 0.000 6 0 no 0.017 0 0
1 22 GLU QB 16 no 90.0 87.3 0.016 0.018 0.002 19 8 no 0.200 0 0
1 22 GLU QG 18 no 65.0 96.9 0.066 0.068 0.002 17 5 no 0.090 0 0
1 23 PHE QB 7 no 80.0 83.2 0.038 0.046 0.008 25 11 no 0.166 0 0
1 24 ARG QB 71 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 24 ARG QD 44 no 90.0 99.2 1.568 1.580 0.012 12 6 no 0.319 0 0
1 24 ARG QG 21 no 100.0 0.0 0.000 0.000 0.000 17 7 no 0.000 0 0
1 25 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 25 GLU QG 100 no 40.0 90.7 0.019 0.021 0.002 3 1 no 0.105 0 0
1 26 VAL QG 6 no 100.0 100.0 2.638 2.638 0.000 26 7 no 0.000 0 0
1 28 LEU QB 34 no 100.0 100.0 0.773 0.773 0.000 14 4 no 0.000 0 0
1 28 LEU QD 8 no 100.0 100.0 3.950 3.950 0.000 25 12 no 0.000 0 0
1 30 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 32 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 32 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 32 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 33 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 34 PHE QB 30 no 100.0 100.0 0.196 0.196 0.000 15 5 no 0.000 0 0
1 36 GLN QB 13 no 100.0 0.0 0.000 0.006 0.006 19 5 no 0.294 0 0
1 36 GLN QE 22 no 5.0 14.9 0.006 0.042 0.035 17 15 no 0.307 0 0
1 36 GLN QG 27 no 90.0 83.4 0.008 0.009 0.002 16 10 no 0.177 0 0
1 37 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 ASP QB 37 no 5.0 97.6 0.016 0.017 0.000 13 3 no 0.046 0 0
1 39 ILE QG 19 no 70.0 41.7 0.024 0.058 0.034 17 6 no 0.386 0 0
1 40 VAL QG 5 no 100.0 93.2 0.434 0.465 0.032 27 13 no 0.307 0 0
1 41 LYS QB 53 no 100.0 99.7 3.823 3.833 0.010 11 6 no 0.166 0 0
1 41 LYS QD 101 no 75.0 100.0 0.224 0.224 0.000 3 2 no 0.016 0 0
1 41 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 42 PHE QB 82 no 95.0 96.4 0.918 0.952 0.034 6 1 no 0.386 0 0
1 43 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 44 GLU QB 72 no 100.0 100.0 0.004 0.004 0.000 8 3 no 0.140 0 0
1 44 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 45 GLU QB 61 no 100.0 100.0 0.078 0.078 0.000 9 0 no 0.000 0 0
1 45 GLU QG 90 no 100.0 89.3 0.269 0.301 0.032 5 0 no 0.336 0 0
1 46 ILE QG 49 no 100.0 99.6 2.452 2.461 0.010 11 1 no 0.117 0 0
1 47 ASP QB 29 no 90.0 84.3 0.002 0.002 0.000 15 4 no 0.134 0 0
1 48 VAL QG 10 no 100.0 99.8 1.597 1.599 0.003 20 8 no 0.120 0 0
1 49 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 50 GLY QA 78 no 100.0 96.8 3.209 3.314 0.105 7 3 no 0.339 0 0
1 51 ASN QB 38 no 0.0 0.0 0.000 0.000 0.000 13 5 no 0.090 0 0
1 51 ASN QD 40 no 75.0 99.3 0.072 0.072 0.001 13 10 no 0.090 0 0
1 52 GLY QA 42 no 100.0 10.7 0.002 0.016 0.015 12 3 no 0.187 0 0
1 53 GLU QB 20 no 100.0 80.1 0.091 0.113 0.023 17 7 no 0.147 0 0
1 53 GLU QG 12 no 60.0 92.9 0.023 0.025 0.002 20 13 no 0.187 0 0
1 54 LEU QB 9 yes 100.0 86.9 0.229 0.263 0.035 22 8 no 0.219 0 0
1 54 LEU QD 3 no 100.0 100.0 8.047 8.048 0.001 33 13 no 0.066 0 0
1 55 ASN QB 15 no 100.0 94.5 0.198 0.210 0.012 19 7 no 0.133 0 0
1 55 ASN QD 11 no 100.0 91.4 0.072 0.079 0.007 20 10 no 0.110 0 0
1 57 ASP QB 91 no 100.0 100.0 0.668 0.668 0.000 5 2 no 0.000 0 0
1 58 GLU QB 14 no 100.0 100.0 0.014 0.014 0.000 19 7 no 0.202 0 0
1 58 GLU QG 25 no 100.0 99.9 0.791 0.792 0.001 16 7 no 0.057 0 0
1 59 PHE QB 55 no 15.0 15.0 0.016 0.105 0.089 10 2 no 0.446 0 0
1 61 SER QB 89 no 100.0 100.0 2.056 2.056 0.000 5 0 no 0.000 0 0
1 62 CYS QB 28 no 100.0 100.0 0.905 0.905 0.000 15 2 no 0.000 0 0
1 63 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 64 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QG 105 no 15.0 85.6 0.003 0.004 0.001 1 0 no 0.075 0 0
1 65 LYS QB 83 no 60.0 100.0 0.265 0.265 0.000 6 2 no 0.000 0 0
1 65 LYS QD 99 no 95.0 96.9 0.266 0.274 0.008 3 1 no 0.162 0 0
1 65 LYS QE 104 no 100.0 99.5 1.708 1.718 0.009 2 2 no 0.166 0 0
1 65 LYS QG 94 no 95.0 89.1 0.248 0.278 0.030 4 1 no 0.272 0 0
1 66 MET QB 56 no 60.0 100.0 0.030 0.030 0.000 10 4 no 0.000 0 0
1 66 MET QG 58 no 30.0 97.3 0.066 0.068 0.002 10 5 no 0.193 0 0
1 67 LEU QB 48 no 5.0 92.2 0.012 0.013 0.001 11 0 no 0.107 0 0
stop_
save_
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