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 |
|
|
566502 |
2lzj   |
18758 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lzj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 100.873
_Stereo_assign_list.Total_e_high_states 526.759
_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 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 7 VAL QG 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 8 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 16 PRO QB 120 no 10.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 17 LEU QB 39 no 100.0 97.5 1.537 1.577 0.040 11 6 no 0.285 0 0
1 17 LEU QD 22 no 100.0 77.6 14.342 18.493 4.151 15 6 no 0.324 0 0
1 18 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 MET QB 38 no 50.0 99.1 0.194 0.195 0.002 11 3 no 0.123 0 0
1 20 MET QG 44 no 0.0 0.0 0.000 0.014 0.014 10 2 no 0.185 0 0
1 21 VAL QG 9 no 100.0 79.0 29.070 36.807 7.737 21 7 yes 2.194 3 3
1 22 SER QB 43 no 80.0 83.4 0.513 0.614 0.102 10 1 no 0.465 0 0
1 23 MET QB 51 no 90.0 79.8 2.735 3.427 0.692 8 3 no 0.203 0 0
1 23 MET QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 1 no 100.0 63.5 17.900 28.205 10.305 34 14 yes 2.183 2 3
1 26 LYS QB 67 no 100.0 99.8 1.279 1.281 0.002 6 0 no 0.171 0 0
1 26 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 27 ASP QB 33 no 100.0 100.0 1.597 1.597 0.000 12 1 no 0.051 0 0
1 29 PRO QB 73 no 85.0 100.0 0.803 0.803 0.000 5 1 no 0.000 0 0
1 29 PRO QG 75 no 100.0 98.2 0.559 0.570 0.010 5 3 no 0.248 0 0
1 30 GLY QA 16 no 100.0 97.2 0.661 0.680 0.019 16 4 no 0.226 0 0
1 31 VAL QG 12 no 100.0 99.9 14.908 14.923 0.015 19 3 no 0.213 0 0
1 32 VAL QG 8 no 100.0 53.1 5.956 11.209 5.252 22 6 no 0.378 0 0
1 34 CYS QB 24 no 75.0 99.4 0.068 0.069 0.000 14 2 no 0.077 0 0
1 35 LEU QB 10 no 100.0 99.2 0.211 0.213 0.002 20 8 no 0.123 0 0
1 35 LEU QD 27 no 100.0 97.8 0.744 0.761 0.016 14 5 no 0.185 0 0
1 36 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 GLU QG 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 39 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ARG QG 91 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.194 0 0
1 40 HIS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.083 0 0
1 42 PHE QB 49 no 100.0 87.7 0.299 0.341 0.042 8 1 no 0.333 0 0
1 42 PHE QD 47 yes 100.0 99.9 40.274 40.302 0.028 9 5 no 0.285 0 0
1 42 PHE QE 29 yes 100.0 100.0 56.262 56.268 0.006 14 8 no 0.138 0 0
1 43 GLU QB 90 no 10.0 96.0 0.006 0.006 0.000 4 0 no 0.068 0 0
1 43 GLU QG 116 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.174 0 0
1 45 GLY QA 63 no 90.0 95.2 0.027 0.029 0.001 7 4 no 0.082 0 0
1 46 ASP QB 42 no 20.0 5.1 0.001 0.011 0.010 10 1 no 0.187 0 0
1 47 PHE QB 32 no 30.0 98.2 0.013 0.013 0.000 13 6 no 0.070 0 0
1 47 PHE QD 89 no 90.0 86.8 7.016 8.079 1.063 4 0 yes 2.512 4 8
1 47 PHE QE 98 no 90.0 86.8 4.737 5.459 0.722 4 1 yes 2.593 4 4
1 48 VAL QG 3 no 100.0 90.3 11.587 12.829 1.241 30 10 no 0.386 0 0
1 49 SER QB 60 no 90.0 97.9 0.136 0.139 0.003 7 2 no 0.194 0 0
1 50 PHE QB 31 no 100.0 87.9 0.535 0.608 0.073 13 6 no 0.211 0 0
1 50 PHE QD 30 yes 95.0 95.1 25.744 27.068 1.324 14 9 yes 2.072 5 7
1 50 PHE QE 55 yes 95.0 93.8 4.865 5.188 0.323 8 5 yes 1.619 1 3
1 51 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QB 74 no 40.0 98.7 0.021 0.021 0.000 5 2 no 0.074 0 0
1 52 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 VAL QG 2 no 100.0 44.5 10.550 23.707 13.157 33 14 yes 2.959 3 4
1 54 GLN QB 37 no 100.0 98.3 0.678 0.690 0.012 11 1 no 0.227 0 0
1 54 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 20 no 100.0 96.9 0.462 0.476 0.015 15 5 no 0.217 0 0
1 56 MET QB 35 no 100.0 98.4 1.790 1.820 0.029 12 4 no 0.317 0 0
1 56 MET QG 25 no 100.0 99.9 1.601 1.603 0.002 14 3 no 0.108 0 0
1 57 ILE QG 113 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.083 0 0
1 58 GLN QB 50 no 30.0 94.1 0.009 0.010 0.001 8 2 no 0.057 0 0
1 58 GLN QG 68 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.124 0 0
1 59 LEU QB 23 no 100.0 84.3 0.302 0.359 0.056 15 7 no 0.247 0 0
1 59 LEU QD 4 no 100.0 98.9 9.045 9.149 0.104 29 11 no 0.179 0 0
1 60 ASN QB 48 no 100.0 100.0 0.232 0.232 0.000 8 0 no 0.000 0 0
1 60 ASN QD 13 no 100.0 98.6 0.374 0.380 0.005 17 0 no 0.130 0 0
1 62 CYS QB 65 no 80.0 100.0 0.319 0.319 0.000 6 0 no 0.034 0 0
1 63 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QG 70 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.086 0 0
1 64 PRO QB 62 no 100.0 71.3 0.027 0.038 0.011 7 4 no 0.328 0 0
1 64 PRO QD 54 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0
1 65 MET QB 102 no 30.0 16.2 0.000 0.002 0.002 3 0 no 0.089 0 0
1 65 MET QG 46 no 20.0 78.2 0.008 0.010 0.002 9 2 no 0.143 0 0
1 66 GLU QB 59 no 10.0 100.0 0.155 0.155 0.000 7 1 no 0.000 0 0
1 66 GLU QG 34 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.082 0 0
1 67 ILE QG 41 no 100.0 99.5 0.950 0.955 0.005 10 1 no 0.106 0 0
1 68 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 7 no 100.0 97.4 0.898 0.922 0.024 24 3 no 0.173 0 0
1 70 LEU QB 18 no 100.0 100.0 0.789 0.789 0.000 15 3 no 0.018 0 0
1 70 LEU QD 17 no 100.0 99.7 3.758 3.768 0.010 16 5 no 0.219 0 0
1 71 GLY QA 103 no 60.0 100.0 0.004 0.004 0.000 3 1 no 0.000 0 0
1 72 PRO QB 76 no 85.0 100.0 2.381 2.381 0.000 5 4 no 0.037 0 0
1 72 PRO QG 71 no 100.0 99.3 2.182 2.198 0.016 6 5 no 0.221 0 0
1 73 TYR QB 40 no 25.0 86.8 0.030 0.035 0.005 10 1 no 0.209 0 0
1 73 TYR QD 26 no 100.0 99.9 18.844 18.865 0.021 14 5 no 0.221 0 0
1 73 TYR QE 53 no 100.0 100.0 32.006 32.007 0.002 8 4 no 0.075 0 0
1 75 PHE QB 14 no 100.0 96.1 0.438 0.456 0.018 17 2 no 0.216 0 0
1 75 PHE QD 45 yes 100.0 12.6 2.934 23.329 20.395 9 2 no 0.319 0 0
1 75 PHE QE 11 yes 100.0 40.9 20.382 49.882 29.500 20 12 no 0.387 0 0
1 76 SER QB 28 no 80.0 46.4 0.018 0.039 0.021 14 8 no 0.282 0 0
1 77 ILE QG 72 no 90.0 98.2 0.273 0.278 0.005 5 0 no 0.121 0 0
1 78 CYS QB 64 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.108 0 0
1 79 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 SER QB 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 82 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PHE QB 58 no 100.0 97.3 0.641 0.659 0.018 7 0 no 0.273 0 0
1 83 PHE QD 21 yes 100.0 99.8 21.322 21.367 0.045 15 6 no 0.291 0 0
1 83 PHE QE 85 yes 100.0 98.8 5.961 6.036 0.075 4 0 no 0.364 0 0
1 84 SER QB 84 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.165 0 0
1 85 ASP QB 101 no 20.0 92.8 0.010 0.011 0.001 3 0 no 0.120 0 0
1 86 TYR QB 15 no 90.0 95.8 0.194 0.203 0.008 17 6 no 0.183 0 0
1 86 TYR QD 36 yes 80.0 74.4 10.994 14.767 3.773 12 5 yes 2.580 12 19
1 87 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 ARG QB 57 no 45.0 17.6 0.009 0.052 0.042 7 0 no 0.430 0 0
1 88 ARG QD 83 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.266 0 0
1 88 ARG QG 82 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.295 0 0
1 89 GLY QA 97 no 100.0 100.0 0.488 0.488 0.000 4 1 no 0.028 0 0
1 90 GLY QA 19 no 100.0 97.8 1.528 1.562 0.034 15 5 no 0.249 0 0
1 91 ILE QG 81 no 90.0 98.0 0.048 0.049 0.001 4 0 no 0.101 0 0
1 92 VAL QG 5 no 100.0 98.9 10.431 10.547 0.116 28 8 no 0.133 0 0
1 93 SER QB 56 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.164 0 0
1 94 GLN QB 61 no 95.0 91.1 0.273 0.300 0.027 7 3 no 0.303 0 0
1 94 GLN QE 80 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.386 0 0
1 94 GLN QG 79 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.117 0 0
1 95 VAL QG 6 no 100.0 99.9 17.940 17.957 0.018 27 9 no 0.245 0 0
1 96 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QD 78 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.136 0 0
1 96 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 97 VAL QG 69 no 0.0 0.0 0.000 0.015 0.015 6 4 no 0.244 0 0
1 98 PRO QD 52 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.174 0 0
1 98 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QD 107 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.150 0 0
1 100 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 101 ILE QG 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 105 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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