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 |
|
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476779 |
2kos   |
16528 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kos
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 14.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.086
_Stereo_assign_list.Total_e_high_states 86.679
_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 4 GLN QB 28 no 75.0 69.6 0.089 0.128 0.039 17 12 no 0.610 0 5
1 4 GLN QE 63 no 25.0 95.7 0.080 0.084 0.004 9 9 no 0.020 0 0
1 4 GLN QG 52 no 100.0 97.7 0.030 0.031 0.001 12 11 no 0.610 0 1
1 5 GLU QB 72 no 75.0 14.6 0.002 0.016 0.014 7 3 no 0.260 0 0
1 5 GLU QG 60 no 30.0 1.0 0.002 0.212 0.210 9 4 no 0.983 0 4
1 6 GLU QB 55 no 90.0 86.2 0.399 0.463 0.064 11 6 no 0.718 0 2
1 6 GLU QG 91 no 5.0 100.0 0.002 0.002 0.000 3 1 no 0.003 0 0
1 7 ILE QG 29 no 95.0 100.0 0.147 0.147 0.000 16 0 no 0.000 0 0
1 8 VAL QG 2 no 100.0 98.6 7.094 7.194 0.100 50 23 no 0.858 0 3
1 10 GLY QA 10 no 100.0 99.7 1.994 1.999 0.006 25 3 no 0.121 0 0
1 11 LEU QB 14 no 100.0 79.5 0.048 0.060 0.012 22 10 no 0.219 0 0
1 11 LEU QD 8 no 100.0 100.0 2.419 2.420 0.001 29 16 no 0.057 0 0
1 13 GLU QB 61 no 35.0 0.4 0.000 0.001 0.001 9 7 no 0.097 0 0
1 13 GLU QG 39 no 25.0 59.1 0.027 0.045 0.018 15 9 no 0.546 0 1
1 14 ILE QG 17 no 100.0 100.0 0.076 0.076 0.000 20 7 no 0.000 0 0
1 15 VAL QG 1 no 100.0 99.8 12.262 12.285 0.023 52 22 no 0.287 0 0
1 16 ASN QB 26 no 100.0 99.8 0.051 0.051 0.000 17 8 no 0.037 0 0
1 16 ASN QD 25 no 90.0 13.5 0.007 0.049 0.043 17 8 no 0.443 0 0
1 17 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 17 GLU QG 73 no 65.0 53.7 0.105 0.196 0.091 7 4 no 0.886 0 6
1 18 ILE QG 15 no 90.0 91.2 0.570 0.625 0.055 21 4 no 0.771 0 2
1 20 GLY QA 48 no 25.0 74.4 0.000 0.001 0.000 12 5 no 0.035 0 0
1 22 PRO QB 59 no 95.0 100.0 0.129 0.129 0.000 9 3 no 0.000 0 0
1 22 PRO QD 27 no 95.0 89.6 0.206 0.229 0.024 17 9 no 0.574 0 1
1 22 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 23 VAL QG 81 no 50.0 20.1 0.060 0.300 0.239 6 5 no 0.040 0 0
1 25 ASP QB 47 no 75.0 61.9 0.487 0.787 0.300 13 5 yes 1.017 1 8
1 26 VAL QG 5 no 95.0 93.1 1.952 2.096 0.144 35 16 yes 1.177 1 2
1 27 LYS QB 56 no 100.0 100.0 0.171 0.171 0.000 10 2 no 0.000 0 0
1 27 LYS QD 95 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.204 0 0
1 28 LEU QB 57 no 60.0 99.9 0.155 0.155 0.000 10 4 no 0.657 0 5
1 28 LEU QD 9 no 85.0 82.5 3.669 4.448 0.779 27 17 yes 1.428 5 19
1 29 ASP QB 66 no 5.0 54.1 0.023 0.042 0.019 8 3 no 0.000 0 0
1 30 LYS QB 38 no 35.0 78.4 0.128 0.163 0.035 15 8 no 0.327 0 0
1 30 LYS QD 77 no 60.0 86.9 0.052 0.060 0.008 6 1 no 0.397 0 0
1 30 LYS QE 86 no 35.0 6.9 0.003 0.038 0.035 5 5 no 0.072 0 0
1 30 LYS QG 68 no 100.0 99.8 1.037 1.039 0.002 8 4 no 0.153 0 0
1 31 SER QB 22 no 55.0 41.8 0.344 0.821 0.478 18 4 yes 1.386 10 15
1 32 PHE QB 88 no 10.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
1 34 ASP QB 67 no 40.0 9.3 0.013 0.142 0.129 8 4 no 0.504 0 1
1 35 ASP QB 32 yes 95.0 91.8 0.701 0.764 0.063 16 8 no 0.273 0 0
1 36 LEU QB 16 no 100.0 90.6 0.264 0.292 0.027 21 9 no 0.574 0 1
1 36 LEU QD 4 no 100.0 99.6 5.860 5.883 0.022 37 19 no 0.273 0 0
1 37 ASP QB 65 no 90.0 29.1 0.001 0.004 0.003 8 3 no 0.273 0 0
1 38 VAL QG 62 no 70.0 78.3 1.399 1.787 0.388 9 8 no 0.345 0 0
1 39 ASP QB 43 no 45.0 69.3 0.243 0.351 0.108 13 2 yes 1.388 3 5
1 40 SER QB 71 no 85.0 30.3 0.079 0.261 0.182 7 1 no 0.928 0 5
1 41 LEU QB 82 no 95.0 35.2 0.058 0.164 0.106 5 1 no 0.576 0 1
1 41 LEU QD 75 no 90.0 98.9 3.431 3.468 0.037 6 0 no 0.826 0 1
1 42 SER QB 36 no 70.0 31.4 0.112 0.358 0.246 15 6 no 0.936 0 6
1 43 MET QB 44 no 100.0 99.3 0.146 0.147 0.001 13 4 no 0.076 0 0
1 43 MET QG 53 no 55.0 67.9 0.770 1.134 0.364 11 4 yes 1.740 10 11
1 44 VAL QG 23 no 100.0 100.0 5.515 5.516 0.002 18 8 no 0.091 0 0
1 45 GLU QB 64 no 75.0 100.0 0.064 0.064 0.000 8 1 no 0.000 0 0
1 45 GLU QG 80 no 60.0 99.5 0.477 0.480 0.002 6 4 no 0.184 0 0
1 46 VAL QG 7 no 50.0 69.7 1.801 2.582 0.781 29 16 yes 2.372 10 10
1 47 VAL QG 12 no 100.0 94.9 0.497 0.524 0.027 22 7 no 0.663 0 1
1 48 VAL QG 34 no 95.0 94.7 1.481 1.565 0.083 15 2 yes 1.274 1 1
1 51 GLU QB 51 no 40.0 31.4 0.007 0.023 0.016 12 8 no 0.245 0 0
1 51 GLU QG 35 no 50.0 11.8 0.024 0.200 0.176 15 3 no 0.841 0 6
1 52 GLU QB 78 no 100.0 100.0 0.090 0.090 0.000 6 2 no 0.000 0 0
1 52 GLU QG 69 no 65.0 93.8 0.508 0.542 0.034 8 5 no 0.841 0 6
1 53 ARG QB 41 no 95.0 99.9 0.337 0.337 0.000 14 8 no 0.057 0 0
1 53 ARG QD 70 no 90.0 45.2 0.001 0.002 0.001 8 7 no 0.183 0 0
1 53 ARG QG 33 yes 100.0 42.8 0.302 0.705 0.404 16 12 yes 1.369 5 6
1 54 PHE QB 20 no 100.0 87.7 0.208 0.237 0.029 19 9 no 0.089 0 0
1 55 ASP QB 76 no 60.0 62.7 0.674 1.074 0.400 6 1 yes 1.518 11 12
1 56 VAL QG 19 no 65.0 20.5 0.086 0.418 0.332 19 9 yes 1.018 1 10
1 58 ILE QG 31 no 100.0 100.0 0.691 0.692 0.000 16 5 no 0.041 0 0
1 59 PRO QB 42 no 100.0 99.7 0.017 0.017 0.000 13 1 no 0.026 0 0
1 59 PRO QD 94 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 59 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 61 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 63 VAL QG 18 no 95.0 97.0 1.545 1.592 0.047 20 9 no 0.790 0 1
1 64 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 ASN QB 37 no 95.0 91.4 0.016 0.018 0.002 15 7 no 0.084 0 0
1 65 ASN QD 87 no 20.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 66 LEU QB 46 no 65.0 72.4 0.001 0.002 0.000 13 5 no 0.067 0 0
1 66 LEU QD 6 no 100.0 96.0 5.469 5.694 0.225 32 13 yes 1.091 4 4
1 67 LYS QE 96 no 35.0 1.4 0.001 0.037 0.036 1 1 no 0.000 0 0
1 67 LYS QG 50 no 70.0 43.3 0.289 0.668 0.379 12 6 no 0.657 0 5
1 69 VAL QG 3 no 95.0 94.6 5.893 6.229 0.335 47 22 yes 1.461 1 8
1 70 GLY QA 40 no 100.0 81.5 1.722 2.112 0.390 14 8 no 0.516 0 1
1 71 ASP QB 24 no 65.0 22.7 0.007 0.032 0.024 17 5 no 0.315 0 0
1 74 LYS QB 79 no 25.0 12.7 0.015 0.122 0.106 6 4 no 0.576 0 1
1 74 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 75 TYR QB 49 no 100.0 89.9 1.275 1.418 0.143 12 6 yes 1.278 1 2
1 76 ILE QG 13 no 100.0 100.0 0.350 0.350 0.000 22 8 no 0.020 0 0
1 77 LEU QB 30 no 55.0 21.2 0.075 0.355 0.279 16 3 no 0.924 0 9
1 77 LEU QD 85 no 35.0 76.9 0.520 0.676 0.156 5 5 no 0.856 0 4
1 78 ASP QB 58 no 20.0 11.9 0.001 0.005 0.004 10 6 no 0.156 0 0
1 79 HIS QB 54 no 35.0 85.3 0.010 0.012 0.002 11 5 no 0.156 0 0
1 80 GLN QB 45 no 65.0 79.4 0.058 0.074 0.015 13 5 no 0.245 0 0
1 80 GLN QE 11 yes 90.0 77.8 0.584 0.750 0.166 23 6 no 0.856 0 4
1 80 GLN QG 21 no 60.0 53.9 0.079 0.147 0.068 19 12 no 0.887 0 3
stop_
save_
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