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 |
|
|
457156 |
2knz   |
16484 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2knz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 14.0
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 18.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 22.928
_Stereo_assign_list.Total_e_high_states 105.575
_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 1 GLY QA 93 no 70.0 75.2 0.044 0.058 0.014 1 1 no 0.739 0 1
1 2 PRO QB 56 no 100.0 0.0 0.000 0.644 0.644 11 4 no 0.074 0 0
1 2 PRO QD 79 no 70.0 85.6 0.050 0.058 0.008 7 5 no 0.739 0 1
1 2 PRO QG 88 no 40.0 3.7 0.004 0.097 0.093 3 2 no 0.686 0 2
1 3 LEU QB 76 no 50.0 70.9 0.290 0.410 0.119 7 1 no 0.542 0 2
1 3 LEU QD 51 no 60.0 22.1 0.334 1.511 1.176 12 3 yes 1.953 3 15
1 4 GLY QA 70 yes 90.0 69.6 1.551 2.228 0.678 9 4 no 0.542 0 2
1 5 SER QB 84 no 100.0 99.6 1.170 1.175 0.004 5 2 no 0.131 0 0
1 6 MET QB 39 no 70.0 76.7 1.595 2.078 0.483 16 7 yes 1.129 1 2
1 6 MET QG 37 no 100.0 100.0 0.294 0.294 0.000 17 9 no 0.000 0 0
1 7 PRO QB 58 no 10.0 51.6 0.005 0.009 0.004 10 2 no 0.128 0 0
1 7 PRO QD 40 no 100.0 99.7 1.800 1.805 0.005 16 9 no 0.138 0 0
1 7 PRO QG 82 no 100.0 99.7 2.528 2.536 0.008 6 4 no 0.142 0 0
1 8 GLU QB 83 no 20.0 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 8 GLU QG 78 no 70.0 68.3 2.104 3.083 0.979 7 3 no 0.505 0 1
1 9 VAL QG 23 no 100.0 90.0 1.887 2.096 0.210 22 7 no 0.783 0 1
1 10 ARG QB 29 yes 100.0 97.2 0.400 0.411 0.011 19 8 no 0.139 0 0
1 10 ARG QD 41 no 70.0 65.6 0.132 0.202 0.069 16 12 no 0.783 0 1
1 10 ARG QG 53 yes 100.0 99.7 1.190 1.194 0.004 12 8 no 0.096 0 0
1 10 ARG QH1 81 no 100.0 96.9 0.210 0.217 0.007 6 4 no 0.192 0 0
1 10 ARG QH2 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 PHE QB 17 no 100.0 99.9 1.172 1.173 0.001 24 15 no 0.043 0 0
1 12 GLN QB 68 no 100.0 99.2 0.329 0.332 0.003 9 2 no 0.117 0 0
1 12 GLN QE 89 no 60.0 95.2 0.053 0.056 0.003 3 3 no 0.117 0 0
1 12 GLN QG 71 no 90.0 96.9 0.126 0.130 0.004 9 5 no 0.167 0 0
1 13 GLN QB 85 no 100.0 99.9 0.443 0.443 0.000 4 1 no 0.046 0 0
1 13 GLN QE 47 yes 90.0 79.2 0.254 0.321 0.067 13 7 no 0.636 0 1
1 13 GLN QG 52 no 90.0 79.1 0.304 0.385 0.080 12 6 no 0.636 0 1
1 14 GLN QB 15 no 100.0 99.9 1.719 1.722 0.002 25 16 no 0.058 0 0
1 14 GLN QE 14 no 100.0 95.4 0.196 0.206 0.009 27 15 no 0.180 0 0
1 14 GLN QG 13 no 100.0 96.9 0.348 0.360 0.011 29 15 no 0.303 0 0
1 15 LEU QB 26 no 100.0 100.0 2.109 2.109 0.000 20 8 no 0.009 0 0
1 15 LEU QD 6 no 100.0 98.7 3.221 3.263 0.042 42 23 no 0.426 0 0
1 16 GLU QB 69 no 100.0 100.0 2.037 2.038 0.001 9 4 no 0.049 0 0
1 16 GLU QG 67 yes 100.0 97.0 0.412 0.424 0.013 9 2 no 0.130 0 0
1 17 GLN QB 45 no 100.0 96.5 1.421 1.473 0.052 14 6 no 0.244 0 0
1 17 GLN QE 28 no 100.0 100.0 0.737 0.737 0.000 19 7 no 0.046 0 0
1 17 GLN QG 61 no 30.0 100.0 0.002 0.002 0.000 10 4 no 0.000 0 0
1 18 LEU QB 10 no 100.0 98.6 1.298 1.317 0.019 32 16 no 0.208 0 0
1 18 LEU QD 2 no 100.0 97.7 4.797 4.908 0.111 65 26 no 0.253 0 0
1 19 ASN QB 9 no 100.0 79.0 0.196 0.248 0.052 33 10 no 0.244 0 0
1 19 ASN QD 38 no 100.0 100.0 2.348 2.348 0.001 16 7 no 0.049 0 0
1 20 SER QB 80 yes 100.0 100.0 0.384 0.384 0.000 6 3 no 0.005 0 0
1 21 MET QB 25 no 100.0 83.9 1.516 1.807 0.291 20 6 no 0.169 0 0
1 21 MET QG 22 no 100.0 90.2 0.832 0.923 0.090 22 6 no 0.220 0 0
1 22 GLY QA 32 yes 100.0 99.6 0.712 0.715 0.003 17 0 no 0.086 0 0
1 23 PHE QB 11 no 70.0 75.1 0.053 0.070 0.018 30 16 no 0.443 0 0
1 24 ILE QG 49 no 100.0 100.0 1.089 1.089 0.000 12 0 no 0.000 0 0
1 25 ASN QB 20 no 60.0 21.2 0.011 0.054 0.042 23 6 no 0.247 0 0
1 25 ASN QD 34 no 50.0 85.0 0.512 0.602 0.090 17 5 yes 1.649 2 4
1 26 ARG QB 36 no 100.0 97.9 1.766 1.804 0.038 17 6 no 0.197 0 0
1 26 ARG QD 42 no 60.0 21.8 0.263 1.206 0.943 15 11 yes 1.685 3 5
1 26 ARG QG 66 no 90.0 99.8 1.323 1.326 0.003 9 2 no 0.159 0 0
1 26 ARG QH1 91 no 40.0 98.1 0.062 0.063 0.001 2 1 no 0.348 0 0
1 26 ARG QH2 90 yes 90.0 81.7 0.333 0.408 0.075 2 0 no 0.857 0 1
1 27 GLU QB 64 no 70.0 6.0 0.039 0.642 0.603 9 1 no 0.610 0 2
1 27 GLU QG 73 no 70.0 49.7 0.272 0.548 0.276 8 3 yes 1.072 1 6
1 29 ASN QB 5 no 90.0 79.8 0.601 0.753 0.152 43 27 yes 1.140 1 1
1 29 ASN QD 4 no 100.0 98.5 3.478 3.531 0.052 45 18 no 0.225 0 0
1 30 LEU QB 31 yes 100.0 99.3 0.454 0.457 0.003 18 7 no 0.098 0 0
1 30 LEU QD 16 no 40.0 64.3 0.700 1.089 0.388 24 10 yes 1.037 1 4
1 31 GLN QB 54 no 100.0 94.4 0.698 0.739 0.041 11 1 no 0.215 0 0
1 31 GLN QE 75 no 60.0 73.1 0.686 0.939 0.253 7 1 yes 1.305 5 8
1 31 GLN QG 62 no 60.0 81.1 0.734 0.905 0.171 9 0 no 0.484 0 0
1 33 LEU QB 8 no 100.0 95.8 4.777 4.987 0.210 34 9 no 0.284 0 0
1 33 LEU QD 1 no 100.0 96.7 1.945 2.011 0.066 77 31 no 0.224 0 0
1 34 ILE QG 48 no 100.0 97.3 0.590 0.607 0.017 12 0 no 0.148 0 0
1 37 GLY QA 63 no 100.0 99.2 1.364 1.375 0.011 9 1 no 0.139 0 0
1 38 GLY QA 24 yes 100.0 99.9 1.638 1.640 0.002 21 9 no 0.090 0 0
1 39 ASP QB 18 no 90.0 86.1 0.043 0.050 0.007 23 0 no 0.344 0 0
1 40 ILE QG 7 yes 100.0 37.4 1.186 3.170 1.984 35 14 yes 1.065 3 8
1 41 ASN QB 33 no 90.0 85.7 0.174 0.203 0.029 17 4 no 0.347 0 0
1 41 ASN QD 60 no 100.0 93.6 0.192 0.205 0.013 10 4 no 0.347 0 0
1 44 ILE QG 19 no 80.0 76.8 0.585 0.762 0.177 23 5 yes 1.014 1 2
1 45 GLU QB 72 no 30.0 22.8 0.094 0.412 0.318 8 0 yes 0.820 0 6
1 45 GLU QG 43 no 40.0 67.1 0.176 0.262 0.086 14 0 no 0.604 0 1
1 46 ARG QB 35 no 100.0 100.0 1.882 1.882 0.000 17 6 no 0.053 0 0
1 46 ARG QD 12 no 90.0 78.5 0.390 0.497 0.107 29 10 no 0.987 0 1
1 46 ARG QG 44 no 100.0 100.0 0.756 0.756 0.000 14 6 no 0.009 0 0
1 46 ARG QH1 59 no 90.0 90.9 0.757 0.833 0.076 10 4 no 0.686 0 1
1 46 ARG QH2 87 no 40.0 8.7 0.006 0.070 0.064 3 0 no 0.559 0 1
1 47 LEU QB 30 no 100.0 95.9 1.484 1.547 0.063 18 6 no 0.443 0 0
1 47 LEU QD 3 yes 100.0 98.8 1.918 1.941 0.023 53 20 no 0.200 0 0
1 48 LEU QB 27 no 80.0 95.9 0.381 0.397 0.016 19 7 no 0.324 0 0
1 48 LEU QD 21 no 90.0 86.8 4.094 4.719 0.625 23 7 yes 1.470 2 4
1 49 GLY QA 46 no 60.0 2.5 0.106 4.165 4.059 14 8 yes 3.017 5 7
1 50 SER QB 77 no 80.0 0.1 0.001 1.807 1.806 7 2 no 0.453 0 0
1 51 GLN QB 50 no 80.0 21.8 0.080 0.367 0.287 12 2 yes 1.204 2 2
1 51 GLN QE 74 yes 80.0 94.5 0.485 0.513 0.028 8 5 no 0.098 0 0
1 51 GLN QG 65 no 80.0 6.7 0.046 0.689 0.643 9 2 yes 1.344 2 7
1 52 LEU QB 55 no 70.0 81.1 1.606 1.980 0.374 11 3 yes 1.674 7 15
1 52 LEU QD 57 no 50.0 7.3 0.260 3.577 3.317 10 2 yes 1.811 5 5
1 53 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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