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 |
|
|
520038 |
2lfs   |
17776 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 17.680
_Stereo_assign_list.Total_e_high_states 417.815
_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 8 ARG QB 126 no 100.0 100.0 1.161 1.161 0.000 1 0 no 0.005 0 0
1 8 ARG QG 125 no 68.4 99.6 0.077 0.077 0.000 1 0 no 0.027 0 0
1 9 PRO QB 84 no 100.0 100.0 1.028 1.028 0.000 2 0 no 0.015 0 0
1 9 PRO QD 124 no 100.0 100.0 0.300 0.300 0.000 1 0 no 0.000 0 0
1 9 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ILE QG 123 no 100.0 100.0 0.331 0.331 0.000 1 0 no 0.000 0 0
1 12 GLU QB 32 no 100.0 99.9 1.897 1.898 0.002 5 0 no 0.054 0 0
1 13 LEU QD 20 no 100.0 100.0 0.143 0.143 0.000 6 1 no 0.000 0 0
1 15 ASN QB 82 no 100.0 100.0 0.218 0.218 0.000 2 0 no 0.000 0 0
1 15 ASN QD 58 no 73.7 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 17 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PHE QD 6 no 100.0 99.5 53.110 53.401 0.291 13 6 no 0.590 0 8
1 17 PHE QE 2 no 100.0 99.6 41.946 42.132 0.186 14 8 no 0.436 0 0
1 19 LYS QB 122 no 100.0 100.0 1.201 1.201 0.000 1 0 no 0.004 0 0
1 23 GLY QA 34 no 100.0 100.0 0.665 0.665 0.000 5 1 no 0.000 0 0
1 24 ASN QB 22 no 100.0 100.0 2.074 2.075 0.001 6 2 no 0.037 0 0
1 24 ASN QD 48 no 100.0 99.9 1.842 1.843 0.001 4 2 no 0.037 0 0
1 25 LEU QB 121 no 100.0 100.0 0.173 0.173 0.000 1 0 no 0.000 0 0
1 25 LEU QD 18 no 100.0 100.0 3.024 3.024 0.000 6 0 no 0.000 0 0
1 26 GLU QB 80 no 100.0 100.0 0.173 0.173 0.000 2 0 no 0.000 0 0
1 29 VAL QG 5 no 100.0 100.0 7.059 7.059 0.000 13 6 no 0.000 0 0
1 30 PRO QB 57 no 100.0 100.0 0.520 0.520 0.000 3 0 no 0.020 0 0
1 30 PRO QD 44 no 100.0 99.8 1.081 1.083 0.002 4 1 no 0.053 0 0
1 30 PRO QG 120 no 84.2 94.5 0.012 0.013 0.001 1 0 no 0.034 0 0
1 31 HIS QB 31 no 100.0 96.4 1.615 1.675 0.060 5 0 no 0.344 0 0
1 32 GLN QE 60 no 100.0 100.0 0.195 0.195 0.000 3 1 no 0.004 0 0
1 34 ARG QB 50 no 100.0 100.0 2.073 2.073 0.000 4 3 no 0.005 0 0
1 34 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASP QB 78 no 100.0 99.9 0.268 0.268 0.000 2 0 no 0.023 0 0
1 37 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 39 GLY QA 8 no 100.0 100.0 1.614 1.614 0.000 12 3 no 0.005 0 0
1 41 LEU QB 77 no 100.0 100.0 0.757 0.757 0.000 2 0 no 0.000 0 0
1 41 LEU QD 36 no 100.0 95.3 3.889 4.079 0.190 5 2 no 0.440 0 0
1 44 SER QB 52 no 100.0 95.5 0.005 0.005 0.000 4 4 no 0.025 0 0
1 45 ILE QG 94 no 100.0 100.0 0.893 0.893 0.000 2 1 no 0.004 0 0
1 46 GLU QB 100 no 89.5 100.0 0.042 0.042 0.000 2 2 no 0.000 0 0
1 47 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 99 no 26.3 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LEU QD 12 no 100.0 96.3 4.010 4.163 0.153 9 4 no 0.589 0 1
1 49 ARG QB 119 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.017 0 0
1 49 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 LEU QD 93 no 100.0 100.0 0.832 0.832 0.000 2 1 no 0.000 0 0
1 55 LEU QD 117 no 100.0 100.0 0.767 0.767 0.000 1 0 no 0.000 0 0
1 62 LEU QD 62 no 100.0 100.0 0.032 0.032 0.000 3 3 no 0.000 0 0
1 63 MET QG 47 no 100.0 61.4 0.000 0.000 0.000 4 2 no 0.017 0 0
1 65 GLY QA 41 no 100.0 100.0 0.338 0.338 0.000 4 0 no 0.000 0 0
1 66 VAL QG 38 no 100.0 100.0 0.951 0.951 0.000 5 3 no 0.000 0 0
1 69 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 PRO QD 14 no 100.0 100.0 0.388 0.388 0.000 7 0 no 0.000 0 0
1 74 LEU QD 128 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 88 ASP QB 115 no 21.1 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 89 GLY QA 30 no 100.0 100.0 2.141 2.141 0.000 5 0 no 0.014 0 0
1 90 TYR QD 92 yes 100.0 99.8 4.285 4.295 0.010 2 1 no 0.000 0 0
1 90 TYR QE 91 yes 100.0 100.0 3.766 3.766 0.000 2 1 no 0.000 0 0
1 91 LEU QB 75 no 100.0 29.2 0.155 0.532 0.377 2 0 yes 0.632 0 19
1 91 LEU QD 10 yes 100.0 42.5 5.567 13.088 7.520 11 2 yes 1.542 38 57
1 98 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 CYS QB 29 no 100.0 100.0 0.159 0.159 0.000 5 0 no 0.000 0 0
1 103 ASN QB 90 no 100.0 99.9 0.798 0.799 0.001 2 1 no 0.037 0 0
1 109 PHE QD 24 no 100.0 100.0 22.916 22.916 0.000 6 4 no 0.000 0 0
1 109 PHE QE 16 no 100.0 100.0 22.848 22.848 0.000 7 4 no 0.000 0 0
1 113 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 ARG QB 113 no 100.0 100.0 1.409 1.409 0.000 1 0 no 0.003 0 0
2 8 ARG QG 112 no 47.4 99.1 0.030 0.031 0.000 1 0 no 0.028 0 0
2 9 PRO QB 73 no 100.0 100.0 0.798 0.799 0.000 2 0 no 0.018 0 0
2 9 PRO QD 111 no 100.0 100.0 0.352 0.352 0.000 1 0 no 0.000 0 0
2 9 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 ILE QG 110 no 100.0 100.0 0.330 0.330 0.000 1 0 no 0.000 0 0
2 12 GLU QB 28 no 100.0 99.9 1.874 1.876 0.001 5 0 no 0.050 0 0
2 13 LEU QD 19 no 100.0 100.0 0.177 0.177 0.000 6 1 no 0.000 0 0
2 15 ASN QB 71 no 100.0 100.0 0.214 0.214 0.000 2 0 no 0.000 0 0
2 15 ASN QD 55 no 73.7 100.0 0.010 0.010 0.000 3 0 no 0.000 0 0
2 17 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 PHE QD 4 no 100.0 99.7 53.639 53.794 0.154 13 6 no 0.589 0 1
2 17 PHE QE 1 no 100.0 99.6 43.619 43.809 0.190 14 8 no 0.440 0 0
2 19 LYS QB 109 no 100.0 100.0 1.254 1.254 0.000 1 0 no 0.005 0 0
2 23 GLY QA 33 no 100.0 100.0 0.691 0.691 0.000 5 1 no 0.000 0 0
2 24 ASN QB 21 no 100.0 99.9 2.177 2.178 0.001 6 2 no 0.037 0 0
2 24 ASN QD 46 no 100.0 99.9 1.841 1.842 0.001 4 2 no 0.037 0 0
2 25 LEU QB 108 no 100.0 100.0 0.185 0.185 0.000 1 0 no 0.000 0 0
2 25 LEU QD 17 no 100.0 100.0 3.350 3.350 0.000 6 0 no 0.000 0 0
2 26 GLU QB 69 no 100.0 100.0 0.181 0.181 0.000 2 0 no 0.000 0 0
2 29 VAL QG 3 no 100.0 100.0 8.041 8.041 0.000 13 6 no 0.000 0 0
2 30 PRO QB 54 no 100.0 100.0 0.574 0.574 0.000 3 0 no 0.013 0 0
2 30 PRO QD 43 no 100.0 99.8 1.029 1.031 0.002 4 1 no 0.052 0 0
2 30 PRO QG 107 no 100.0 98.2 0.029 0.029 0.001 1 0 no 0.033 0 0
2 31 HIS QB 27 no 100.0 95.2 1.853 1.948 0.094 5 0 no 0.347 0 0
2 32 GLN QE 59 no 100.0 100.0 0.088 0.088 0.000 3 1 no 0.000 0 0
2 34 ARG QB 49 no 100.0 100.0 2.086 2.086 0.000 4 3 no 0.004 0 0
2 34 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 ASP QB 67 no 100.0 99.9 0.269 0.270 0.000 2 0 no 0.026 0 0
2 37 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
2 39 GLY QA 7 no 100.0 100.0 1.629 1.629 0.000 12 3 no 0.004 0 0
2 41 LEU QB 66 no 100.0 100.0 0.735 0.735 0.000 2 0 no 0.000 0 0
2 41 LEU QD 35 no 100.0 95.2 3.681 3.867 0.186 5 2 no 0.436 0 0
2 44 SER QB 51 no 42.1 86.4 0.001 0.001 0.000 4 4 no 0.016 0 0
2 45 ILE QG 89 no 100.0 100.0 0.986 0.986 0.000 2 1 no 0.015 0 0
2 46 GLU QB 97 no 94.7 100.0 0.229 0.229 0.000 2 2 no 0.000 0 0
2 47 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 LEU QB 96 no 73.7 100.0 0.003 0.003 0.000 2 2 no 0.000 0 0
2 48 LEU QD 11 no 100.0 92.9 3.817 4.107 0.290 9 4 no 0.590 0 8
2 49 ARG QB 106 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.045 0 0
2 49 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 51 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 52 LEU QD 88 no 100.0 100.0 0.787 0.787 0.000 2 1 no 0.000 0 0
2 55 LEU QD 104 no 100.0 100.0 0.768 0.768 0.000 1 0 no 0.000 0 0
2 62 LEU QD 61 no 100.0 100.0 0.009 0.009 0.000 3 3 no 0.000 0 0
2 63 MET QG 45 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.026 0 0
2 65 GLY QA 39 no 100.0 100.0 0.338 0.338 0.000 4 0 no 0.000 0 0
2 66 VAL QG 37 no 100.0 100.0 0.792 0.792 0.000 5 3 no 0.000 0 0
2 69 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 70 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 73 PRO QD 13 no 100.0 100.0 0.390 0.390 0.000 7 0 no 0.000 0 0
2 74 LEU QD 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 88 ASP QB 102 no 5.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 89 GLY QA 26 no 100.0 100.0 2.156 2.156 0.000 5 0 no 0.017 0 0
2 90 TYR QD 87 yes 100.0 99.7 4.384 4.396 0.013 2 1 no 0.000 0 0
2 90 TYR QE 86 yes 100.0 100.0 3.857 3.857 0.000 2 1 no 0.000 0 0
2 91 LEU QB 64 no 100.0 28.8 0.153 0.529 0.377 2 0 yes 0.620 0 19
2 91 LEU QD 9 yes 100.0 41.7 5.425 12.997 7.573 11 2 yes 1.530 38 57
2 98 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 102 CYS QB 25 no 100.0 100.0 0.176 0.176 0.000 5 0 no 0.000 0 0
2 103 ASN QB 85 no 100.0 99.9 0.808 0.809 0.001 2 1 no 0.037 0 0
2 109 PHE QD 23 no 100.0 100.0 21.246 21.246 0.000 6 4 no 0.000 0 0
2 109 PHE QE 15 no 100.0 100.0 22.310 22.311 0.000 7 4 no 0.017 0 0
2 113 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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