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 |
|
|
619616 |
5u6h   |
30207 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u6h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 16.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.442
_Stereo_assign_list.Total_e_high_states 224.407
_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 7 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.083 0 0
1 7 PRO QD 85 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.226 0 0
1 8 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QG 72 no 100.0 0.0 0.000 0.037 0.037 6 0 no 0.604 0 1
1 13 TRP QB 53 no 100.0 100.0 1.708 1.709 0.001 10 2 no 0.052 0 0
1 14 LEU QB 10 no 100.0 99.9 2.001 2.002 0.001 23 4 no 0.054 0 0
1 14 LEU QD 1 no 100.0 95.4 20.696 21.699 1.003 51 15 yes 1.119 1 23
1 16 LEU QB 38 no 100.0 99.9 2.895 2.897 0.002 15 5 no 0.076 0 0
1 16 LEU QD 24 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.059 0 0
1 17 GLU QG 51 no 100.0 0.0 0.000 0.035 0.035 12 6 no 0.710 0 1
1 18 VAL QG 21 no 100.0 98.6 6.980 7.080 0.099 19 8 no 0.409 0 0
1 19 CYS QB 16 no 100.0 99.8 9.441 9.459 0.018 21 7 no 0.392 0 0
1 21 GLU QG 36 no 95.0 12.2 0.169 1.379 1.210 15 1 yes 1.123 13 21
1 22 PHE QB 32 no 100.0 99.3 2.755 2.775 0.020 16 4 no 0.325 0 0
1 23 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 23 GLN QG 37 no 100.0 57.7 0.585 1.015 0.430 15 3 no 0.936 0 8
1 24 ARG QB 58 no 100.0 82.8 0.218 0.264 0.045 9 0 no 0.290 0 0
1 25 GLY QA 69 no 100.0 66.9 0.004 0.006 0.002 7 0 no 0.092 0 0
1 27 CYS QB 12 no 100.0 89.5 1.495 1.670 0.175 22 6 no 0.423 0 0
1 28 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 29 ARG QB 40 no 100.0 99.7 0.698 0.700 0.002 15 8 no 0.072 0 0
1 29 ARG QD 28 no 70.0 28.6 0.332 1.164 0.831 17 8 yes 1.067 2 27
1 30 PRO QB 60 no 100.0 78.1 0.870 1.115 0.245 9 1 yes 0.564 0 10
1 30 PRO QD 30 no 100.0 91.9 3.142 3.419 0.277 17 9 yes 0.654 0 14
1 30 PRO QG 89 no 100.0 100.0 1.821 1.821 0.000 3 0 no 0.000 0 0
1 33 GLU QB 41 no 100.0 89.0 4.438 4.989 0.551 15 10 no 0.170 0 0
1 33 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 LYS QG 64 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.120 0 0
1 36 PHE QB 31 no 100.0 100.0 2.827 2.828 0.001 16 3 no 0.043 0 0
1 38 HIS QB 46 no 100.0 99.4 1.920 1.932 0.012 13 3 no 0.145 0 0
1 39 PRO QB 45 no 100.0 47.3 0.870 1.841 0.971 14 11 no 0.000 0 0
1 39 PRO QD 18 no 100.0 84.2 2.575 3.057 0.483 20 9 no 0.658 0 4
1 39 PRO QG 27 no 100.0 72.2 3.016 4.178 1.162 17 8 no 0.644 0 7
1 40 SER QB 54 no 100.0 99.9 3.137 3.139 0.002 10 3 no 0.056 0 0
1 42 SER QB 35 no 70.0 28.5 0.711 2.497 1.787 16 8 yes 1.535 12 40
1 43 CYS QB 6 no 100.0 76.2 4.425 5.803 1.379 31 16 no 0.227 0 0
1 44 GLN QB 61 no 45.0 71.1 0.525 0.739 0.214 9 2 no 0.575 0 9
1 45 VAL QG 15 no 80.0 71.4 11.626 16.289 4.662 21 6 yes 2.033 31 47
1 46 GLU QB 96 no 100.0 0.0 0.000 0.061 0.061 2 2 no 0.000 0 0
1 47 ASN QB 50 no 90.0 81.3 0.901 1.108 0.207 12 6 yes 1.064 1 3
1 48 GLY QA 56 no 100.0 84.0 0.226 0.269 0.043 10 6 no 0.172 0 0
1 49 ARG QB 8 no 100.0 88.8 2.551 2.873 0.322 26 9 yes 1.256 4 5
1 49 ARG QD 17 no 100.0 59.6 0.563 0.944 0.381 20 8 no 0.710 0 1
1 49 ARG QG 33 no 100.0 99.6 2.215 2.223 0.008 16 5 no 0.172 0 0
1 50 VAL QG 7 no 100.0 97.8 17.279 17.661 0.382 28 14 no 0.644 0 8
1 51 ILE QG 42 no 80.0 45.6 0.101 0.222 0.121 14 0 no 0.703 0 2
1 53 CYS QB 9 no 100.0 100.0 6.860 6.861 0.001 25 7 no 0.060 0 0
1 54 PHE QB 52 no 100.0 99.0 3.219 3.252 0.033 12 7 no 0.039 0 0
1 55 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 56 SER QB 13 no 100.0 92.1 0.344 0.374 0.030 22 13 no 0.437 0 0
1 57 LEU QB 22 no 95.0 55.9 0.303 0.542 0.239 19 10 no 0.605 0 7
1 57 LEU QD 55 no 100.0 0.0 0.000 0.880 0.880 10 6 yes 1.431 6 20
1 58 LYS QB 65 no 100.0 100.0 0.688 0.688 0.000 8 1 no 0.018 0 0
1 58 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 58 LYS QG 34 no 100.0 90.3 1.949 2.159 0.210 16 7 no 0.605 0 7
1 60 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 CYS QB 68 no 100.0 0.0 0.000 0.125 0.125 8 4 no 0.523 0 1
1 62 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 63 ARG QB 67 no 100.0 69.9 0.237 0.340 0.102 8 4 no 0.019 0 0
1 63 ARG QD 47 yes 90.0 77.7 1.762 2.267 0.506 13 7 yes 1.021 1 16
1 63 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 78 no 0.0 0.0 0.000 0.029 0.029 4 0 no 0.555 0 1
1 65 ASN QB 62 no 75.0 15.8 0.324 2.056 1.731 9 6 no 0.977 0 11
1 66 CYS QB 73 no 30.0 13.3 0.045 0.340 0.295 6 1 no 0.000 0 0
1 67 LYS QB 11 no 100.0 100.0 2.499 2.499 0.001 22 2 no 0.041 0 0
1 67 LYS QG 23 no 100.0 88.2 1.947 2.208 0.261 18 4 yes 1.069 2 6
1 68 TYR QB 26 no 100.0 99.9 1.405 1.406 0.001 17 4 no 0.063 0 0
1 69 LEU QB 19 no 100.0 100.0 2.767 2.767 0.000 19 5 no 0.016 0 0
1 69 LEU QD 3 no 100.0 73.1 7.603 10.400 2.796 39 20 yes 1.124 8 95
1 70 HIS QB 57 no 100.0 97.5 1.555 1.595 0.041 10 7 no 0.352 0 0
1 71 PRO QD 20 no 100.0 86.8 0.673 0.775 0.102 19 8 no 0.469 0 0
1 72 PRO QB 49 no 100.0 0.0 0.000 0.044 0.044 12 6 no 0.369 0 0
1 72 PRO QD 29 no 100.0 83.8 2.567 3.063 0.496 17 9 no 0.652 0 13
1 72 PRO QG 39 no 100.0 99.8 0.913 0.915 0.001 15 6 no 0.097 0 0
1 73 PRO QB 88 no 80.0 80.2 0.235 0.293 0.058 3 0 no 0.350 0 0
1 73 PRO QD 48 no 100.0 98.2 1.619 1.650 0.031 12 4 no 0.369 0 0
1 73 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 5 no 100.0 99.9 2.442 2.443 0.002 32 17 no 0.087 0 0
1 75 LEU QD 2 no 100.0 99.4 22.829 22.967 0.138 40 16 no 0.687 0 3
1 76 LYS QB 43 no 100.0 94.1 2.485 2.640 0.155 14 3 no 0.938 0 4
1 76 LYS QE 74 no 100.0 0.0 0.000 0.125 0.125 6 4 no 0.436 0 0
1 76 LYS QG 14 no 100.0 91.6 5.112 5.579 0.467 21 6 yes 0.709 0 18
1 79 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.034 0 0
1 79 LEU QD 4 no 100.0 76.7 4.977 6.492 1.516 36 11 yes 1.191 12 32
1 80 GLU QB 75 no 80.0 79.9 0.679 0.850 0.171 5 2 no 0.938 0 4
1 81 ILE QG 59 no 100.0 100.0 1.705 1.705 0.000 9 1 no 0.000 0 0
1 82 ASN QB 66 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.088 0 0
1 83 GLY QA 25 no 100.0 51.5 0.503 0.976 0.474 17 2 yes 0.682 0 18
1 84 ARG QG 71 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.200 0 0
1 86 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 87 LEU QB 77 no 100.0 0.0 0.000 0.176 0.176 4 0 no 0.877 0 4
1 87 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ILE QG 70 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.251 0 0
stop_
save_
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