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 |
|
|
449715 |
2owi   |
7106 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2owi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.0
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 12.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.823
_Stereo_assign_list.Total_e_high_states 149.298
_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 3 VAL QG 7 no 90.0 94.8 5.195 5.482 0.287 56 6 yes 1.002 2 8
1 5 PRO QB 92 no 95.0 100.0 1.678 1.679 0.000 6 2 no 0.000 0 0
1 5 PRO QD 100 no 100.0 100.0 0.042 0.042 0.000 2 0 no 0.000 0 0
1 7 GLU QB 62 no 95.0 97.5 1.467 1.504 0.037 16 4 no 0.707 0 1
1 9 VAL QG 55 no 100.0 98.9 8.730 8.827 0.097 18 0 no 0.830 0 4
1 11 TRP QB 22 yes 100.0 100.0 0.185 0.185 0.000 32 12 no 0.000 0 0
1 12 GLY QA 29 no 80.0 98.7 0.488 0.494 0.006 28 10 no 0.342 0 0
1 13 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 GLU QG 45 no 65.0 96.3 1.186 1.232 0.046 22 2 no 0.751 0 1
1 15 PHE QB 28 no 90.0 90.7 0.617 0.680 0.063 30 8 no 0.743 0 2
1 16 ASP QB 17 no 70.0 99.9 0.719 0.720 0.001 34 10 no 0.086 0 0
1 17 LYS QB 67 no 20.0 95.3 0.061 0.064 0.003 14 4 no 0.119 0 0
1 18 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 18 LEU QD 1 no 100.0 100.0 8.512 8.512 0.000 124 28 no 0.063 0 0
1 19 LEU QB 25 no 20.0 100.0 0.030 0.030 0.000 30 4 no 0.004 0 0
1 19 LEU QD 4 no 100.0 94.7 11.033 11.646 0.613 68 2 yes 1.074 2 19
1 20 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 21 HIS QB 19 yes 100.0 95.6 0.318 0.333 0.015 32 6 no 0.291 0 0
1 22 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLY QA 8 yes 100.0 98.0 0.472 0.482 0.010 54 18 no 0.000 0 0
1 25 LEU QD 51 no 100.0 92.8 12.195 13.138 0.943 20 0 yes 0.856 0 33
1 26 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 30 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 30 ARG QG 87 no 15.0 94.3 0.264 0.280 0.016 6 0 no 0.234 0 0
1 31 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 32 LEU QB 33 no 35.0 26.1 0.163 0.624 0.461 26 8 yes 1.012 2 14
1 32 LEU QD 37 no 95.0 99.8 4.929 4.937 0.009 24 6 no 0.313 0 0
1 35 GLU QB 83 no 85.0 97.1 0.158 0.163 0.005 8 0 no 0.274 0 0
1 36 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 38 GLU QB 64 no 25.0 83.7 0.212 0.254 0.041 16 6 no 0.875 0 1
1 40 ASN QB 47 no 100.0 100.0 0.003 0.003 0.000 22 6 no 0.065 0 0
1 41 ILE QG 40 no 30.0 98.0 0.178 0.181 0.004 24 8 no 0.099 0 0
1 42 GLU QG 44 no 50.0 71.3 2.299 3.227 0.927 22 2 yes 1.100 14 17
1 43 PHE QB 27 no 60.0 100.0 0.236 0.236 0.000 30 8 no 0.003 0 0
1 47 CYS QB 93 no 20.0 100.0 0.051 0.051 0.000 6 4 no 0.000 0 0
1 48 GLU QB 58 no 65.0 99.3 1.793 1.805 0.013 18 4 no 0.174 0 0
1 49 ASP QB 59 no 40.0 96.9 0.059 0.061 0.002 18 6 no 0.086 0 0
1 52 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 52 LYS QG 91 no 35.0 97.4 0.262 0.269 0.007 6 2 no 0.180 0 0
1 54 LYS QG 66 no 5.0 66.0 0.016 0.025 0.008 14 4 no 0.243 0 0
1 55 GLY QA 21 no 80.0 21.8 0.013 0.057 0.045 32 12 no 0.798 0 2
1 56 PRO QB 78 no 70.0 99.9 1.114 1.115 0.002 12 6 no 0.061 0 0
1 56 PRO QD 68 no 100.0 100.0 0.043 0.043 0.000 14 6 no 0.361 0 0
1 58 GLN QG 12 no 60.0 88.3 1.153 1.306 0.153 36 0 yes 1.018 2 4
1 61 LEU QB 82 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.207 0 0
1 62 LYS QB 15 no 95.0 80.4 0.000 0.000 0.000 34 4 no 0.030 0 0
1 66 ILE QG 81 no 90.0 100.0 0.122 0.122 0.000 8 0 no 0.000 0 0
1 67 TYR QB 13 no 15.0 100.0 0.028 0.028 0.000 34 2 no 0.000 0 0
1 68 GLU QB 77 no 100.0 56.0 0.019 0.034 0.015 12 6 no 0.364 0 0
1 68 GLU QG 53 no 60.0 90.7 0.166 0.183 0.017 20 4 no 0.197 0 0
1 69 LYS QB 36 no 30.0 100.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 69 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 70 PHE QB 20 no 45.0 100.0 0.004 0.004 0.000 32 12 no 0.000 0 0
1 71 ILE QG 23 no 90.0 99.9 0.124 0.124 0.000 30 2 no 0.022 0 0
1 72 GLN QB 41 no 85.0 84.3 0.249 0.296 0.046 22 0 no 0.606 0 1
1 72 GLN QG 46 no 75.0 71.4 0.768 1.075 0.308 22 4 yes 1.064 2 8
1 76 PRO QB 72 no 95.0 98.6 0.002 0.002 0.000 12 2 no 0.016 0 0
1 76 PRO QD 31 no 25.0 85.6 0.060 0.070 0.010 26 2 no 0.420 0 0
1 77 LYS QB 89 no 10.0 99.8 0.068 0.068 0.000 6 2 no 0.036 0 0
1 78 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 VAL QG 6 no 100.0 89.5 4.096 4.575 0.478 62 18 yes 1.018 1 16
1 80 ASN QB 75 no 10.0 96.6 0.001 0.001 0.000 12 4 no 0.036 0 0
1 80 ASN QD 84 no 5.0 81.4 0.011 0.013 0.002 8 4 no 0.141 0 0
1 81 LEU QB 39 no 100.0 98.9 6.727 6.801 0.073 24 8 no 0.200 0 0
1 81 LEU QD 3 no 100.0 99.9 5.301 5.305 0.004 70 10 no 0.225 0 0
1 82 ASP QB 57 no 35.0 100.0 0.064 0.064 0.000 18 4 no 0.000 0 0
1 83 PHE QB 80 no 5.0 98.0 0.006 0.006 0.000 8 0 no 0.034 0 0
1 86 LYS QB 74 no 75.0 55.1 0.004 0.008 0.003 12 4 no 0.187 0 0
1 86 LYS QG 65 no 10.0 100.0 0.006 0.006 0.000 14 2 no 0.000 0 0
1 87 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 88 VAL QG 10 no 100.0 99.8 8.576 8.592 0.015 46 14 no 0.553 0 1
1 91 ASN QD 35 no 20.0 95.0 0.080 0.085 0.004 24 4 no 0.133 0 0
1 93 ILE QG 34 no 60.0 19.5 0.077 0.397 0.320 24 4 yes 1.092 4 9
1 95 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 96 PRO QB 30 no 80.0 98.1 0.131 0.133 0.002 26 2 no 0.160 0 0
1 96 PRO QD 9 no 100.0 97.8 1.497 1.531 0.034 50 8 no 0.339 0 0
1 98 LEU QB 24 no 75.0 99.8 0.833 0.834 0.002 30 4 no 0.073 0 0
1 98 LEU QD 18 no 95.0 99.2 13.717 13.830 0.112 32 2 no 0.981 0 3
1 99 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 101 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 105 GLN QB 56 no 35.0 68.6 0.015 0.023 0.007 18 2 no 0.355 0 0
1 107 ARG QD 63 no 20.0 93.3 0.038 0.041 0.003 16 6 no 0.112 0 0
1 108 VAL QG 2 no 100.0 96.8 11.558 11.941 0.383 104 32 yes 0.846 0 14
1 109 TYR QB 43 yes 100.0 100.0 1.261 1.261 0.000 22 2 no 0.000 0 0
1 110 GLN QG 11 no 85.0 93.5 2.143 2.293 0.150 42 8 no 0.758 0 5
1 111 LEU QB 49 no 55.0 55.9 0.057 0.102 0.045 22 10 yes 1.009 1 2
1 112 MET QB 48 no 45.0 73.6 1.115 1.515 0.400 22 10 yes 1.101 5 9
1 117 TYR QB 26 no 100.0 100.0 0.003 0.003 0.000 30 8 no 0.161 0 0
1 120 PHE QB 52 no 65.0 99.7 0.084 0.084 0.000 20 2 no 0.047 0 0
1 121 LEU QB 73 no 100.0 100.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 121 LEU QD 5 no 100.0 99.9 12.849 12.857 0.008 64 18 no 0.342 0 0
1 122 LYS QB 76 no 65.0 100.0 0.114 0.114 0.000 12 6 no 0.005 0 0
1 126 TYR QB 32 no 60.0 99.8 0.426 0.427 0.001 26 8 no 0.094 0 0
1 127 LEU QB 42 no 25.0 61.8 0.098 0.159 0.061 22 2 no 0.651 0 1
1 128 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 129 LEU QB 16 no 100.0 77.8 0.962 1.237 0.274 34 10 yes 0.747 0 10
1 129 LEU QD 14 no 90.0 87.0 0.993 1.141 0.148 34 4 no 0.962 0 4
1 130 MET QG 38 no 100.0 96.8 2.146 2.217 0.070 24 8 no 0.745 0 1
1 131 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 GLU QG 97 no 100.0 100.0 0.002 0.002 0.000 4 2 no 0.129 0 0
stop_
save_
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