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 |
|
|
530243 |
2lfi   |
17754 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_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 0.726
_Stereo_assign_list.Total_e_high_states 176.445
_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 ILE QG 41 no 100.0 99.9 2.123 2.124 0.002 9 0 no 0.142 0 0
1 4 PRO QB 86 no 100.0 100.0 0.463 0.463 0.000 3 0 no 0.000 0 0
1 4 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 51 no 20.0 97.1 0.005 0.005 0.000 8 1 no 0.050 0 0
1 6 LYS QB 19 no 80.0 76.8 0.227 0.296 0.069 13 0 no 0.482 0 0
1 6 LYS QD 49 no 95.0 99.4 0.578 0.582 0.004 8 0 no 0.135 0 0
1 6 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QG 32 no 85.0 90.4 0.470 0.520 0.050 11 0 no 0.461 0 0
1 7 ARG QB 87 no 100.0 99.3 1.211 1.220 0.008 3 1 no 0.267 0 0
1 9 GLN QB 50 no 100.0 99.5 1.776 1.785 0.009 8 1 no 0.267 0 0
1 9 GLN QE 54 no 100.0 0.0 0.000 0.023 0.023 8 2 no 0.288 0 0
1 9 GLN QG 38 no 100.0 100.0 1.661 1.661 0.000 10 4 no 0.000 0 0
1 10 VAL QG 15 no 100.0 100.0 13.911 13.915 0.004 16 2 no 0.137 0 0
1 11 VAL QG 2 no 100.0 99.8 13.441 13.462 0.021 37 8 no 0.356 0 0
1 17 TYR QB 53 no 100.0 99.8 0.558 0.560 0.001 8 2 no 0.145 0 0
1 18 ARG QB 62 no 45.0 94.5 0.074 0.078 0.004 7 2 no 0.196 0 0
1 18 ARG QD 28 no 80.0 98.0 0.814 0.831 0.017 12 6 no 0.288 0 0
1 19 TYR QB 25 no 100.0 99.9 1.021 1.022 0.001 12 1 no 0.121 0 0
1 20 GLU QG 10 no 100.0 99.9 6.460 6.465 0.005 21 2 no 0.116 0 0
1 21 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 82 no 100.0 100.0 0.085 0.085 0.000 4 1 no 0.000 0 0
1 24 VAL QG 4 no 100.0 100.0 10.936 10.940 0.004 26 4 no 0.157 0 0
1 27 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 30 VAL QG 13 no 100.0 99.8 13.976 13.998 0.022 17 1 no 0.346 0 0
1 31 VAL QG 14 no 100.0 99.6 3.112 3.123 0.011 17 6 no 0.186 0 0
1 32 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 33 LEU QB 42 no 100.0 98.5 0.515 0.523 0.008 9 4 no 0.400 0 0
1 33 LEU QD 1 no 95.0 99.6 7.640 7.673 0.033 38 8 no 0.290 0 0
1 34 ILE QG 18 no 100.0 100.0 5.398 5.400 0.002 14 2 no 0.082 0 0
1 35 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 31 no 90.0 100.0 0.100 0.100 0.000 11 0 no 0.000 0 0
1 40 LYS QB 48 no 100.0 100.0 0.994 0.994 0.000 8 0 no 0.020 0 0
1 40 LYS QD 36 no 100.0 99.9 0.955 0.956 0.001 10 0 no 0.065 0 0
1 41 ARG QB 8 no 100.0 99.8 2.820 2.824 0.004 23 6 no 0.120 0 0
1 41 ARG QD 12 no 100.0 99.8 2.574 2.580 0.006 18 9 no 0.141 0 0
1 42 ASP QB 9 no 30.0 74.6 0.116 0.156 0.039 22 0 no 0.275 0 0
1 43 LEU QB 22 no 20.0 33.3 0.007 0.022 0.015 13 4 no 0.363 0 0
1 43 LEU QD 7 no 100.0 100.0 15.087 15.090 0.003 23 6 no 0.118 0 0
1 45 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASN QD 35 no 100.0 97.7 0.743 0.760 0.017 10 0 no 0.275 0 0
1 46 GLY QA 26 no 100.0 99.7 0.799 0.802 0.003 12 4 no 0.136 0 0
1 48 GLU QB 47 no 100.0 99.6 1.102 1.106 0.004 8 0 no 0.237 0 0
1 48 GLU QG 16 no 55.0 50.8 0.025 0.049 0.024 15 2 no 0.231 0 0
1 49 ILE QG 46 no 95.0 99.4 0.468 0.470 0.003 8 0 no 0.236 0 0
1 50 TRP QB 59 no 100.0 100.0 0.947 0.947 0.000 7 0 no 0.076 0 0
1 52 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 53 LYS QG 99 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.245 0 0
1 55 SER QB 30 no 100.0 99.1 1.205 1.215 0.010 11 0 no 0.204 0 0
1 56 LEU QB 70 no 100.0 99.7 0.589 0.591 0.002 5 1 no 0.101 0 0
1 60 PHE QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QB 69 no 100.0 99.9 1.182 1.182 0.001 5 0 no 0.106 0 0
1 61 GLU QG 40 no 85.0 99.8 1.775 1.779 0.003 9 0 no 0.201 0 0
1 63 LEU QB 97 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 63 LEU QD 23 no 100.0 99.5 4.070 4.092 0.022 13 10 no 0.378 0 0
1 64 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 67 no 85.0 97.6 0.186 0.191 0.005 6 3 no 0.184 0 0
1 64 PRO QG 84 no 100.0 0.0 0.000 0.018 0.018 4 2 no 0.378 0 0
1 66 PRO QB 61 no 95.0 99.9 0.403 0.403 0.000 7 1 no 0.048 0 0
1 66 PRO QD 64 no 100.0 99.7 1.311 1.314 0.004 6 0 no 0.135 0 0
1 67 VAL QG 45 no 100.0 100.0 4.331 4.331 0.000 8 0 no 0.000 0 0
1 68 ILE QG 24 no 100.0 100.0 0.130 0.130 0.000 12 1 no 0.000 0 0
1 69 ILE QG 58 no 90.0 87.5 0.195 0.222 0.028 7 0 no 0.361 0 0
1 70 GLY QA 17 no 100.0 99.9 2.080 2.083 0.003 14 2 no 0.124 0 0
1 75 LYS QD 34 no 100.0 100.0 0.712 0.712 0.000 11 2 no 0.000 0 0
1 75 LYS QG 21 no 100.0 99.3 1.926 1.939 0.013 13 4 no 0.369 0 0
1 76 PRO QB 65 no 100.0 100.0 0.961 0.961 0.000 6 1 no 0.056 0 0
1 76 PRO QD 60 no 100.0 100.0 1.162 1.162 0.000 7 1 no 0.000 0 0
1 77 MET QB 72 no 100.0 100.0 0.182 0.182 0.000 5 2 no 0.000 0 0
1 77 MET QG 77 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.134 0 0
1 78 VAL QG 20 no 100.0 99.1 1.747 1.763 0.017 13 2 no 0.369 0 0
1 81 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 82 GLU QB 44 no 100.0 100.0 3.218 3.219 0.001 8 0 no 0.123 0 0
1 83 VAL QG 6 no 100.0 99.9 6.424 6.430 0.006 23 6 no 0.167 0 0
1 85 VAL QG 3 no 100.0 100.0 13.110 13.115 0.004 34 14 no 0.152 0 0
1 86 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASN QB 68 no 100.0 100.0 0.412 0.412 0.000 5 0 no 0.000 0 0
1 89 ASN QD 37 no 100.0 96.6 0.092 0.096 0.003 10 4 no 0.152 0 0
1 90 PHE QB 27 no 65.0 87.8 0.048 0.054 0.007 12 6 no 0.302 0 0
1 91 LEU QB 66 no 100.0 100.0 2.001 2.002 0.001 6 3 no 0.089 0 0
1 91 LEU QD 11 no 95.0 97.2 1.475 1.517 0.042 21 9 no 0.371 0 0
1 92 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QG 29 no 100.0 97.0 0.463 0.478 0.015 11 0 no 0.203 0 0
1 94 GLN QE 39 no 55.0 98.1 0.222 0.226 0.004 10 8 no 0.167 0 0
1 95 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.061 0 0
1 96 ARG QB 76 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.255 0 0
1 96 ARG QD 75 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 97 GLU QG 74 no 95.0 0.0 0.000 0.015 0.015 4 0 no 0.363 0 0
1 98 GLU QB 57 no 65.0 98.9 0.350 0.354 0.004 7 0 no 0.152 0 0
1 100 VAL QG 5 no 100.0 99.8 6.065 6.074 0.010 25 7 no 0.269 0 0
1 101 ILE QG 56 no 100.0 100.0 0.178 0.178 0.000 7 0 no 0.000 0 0
1 103 SER QB 83 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.116 0 0
1 105 ASN QB 52 no 0.0 0.0 0.000 0.021 0.021 8 2 no 0.416 0 0
1 105 ASN QD 63 no 50.0 98.5 0.174 0.177 0.003 7 4 no 0.124 0 0
1 107 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLN QB 43 no 100.0 99.8 0.806 0.808 0.002 8 0 no 0.092 0 0
1 109 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 110 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASN QD 55 no 50.0 99.4 0.308 0.310 0.002 7 0 no 0.110 0 0
1 112 LYS QB 85 no 90.0 99.0 0.674 0.681 0.007 3 0 no 0.173 0 0
1 112 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LEU QB 71 no 100.0 98.6 0.208 0.211 0.003 5 2 no 0.170 0 0
1 115 LEU QD 33 no 100.0 99.5 2.152 2.162 0.010 11 2 no 0.279 0 0
1 116 GLU QG 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.137 0 0
stop_
save_
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