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 |
|
|
476807 |
2koq   |
16526 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2koq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 6.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.061
_Stereo_assign_list.Total_e_high_states 129.728
_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 100.0 96.9 0.315 0.325 0.010 35 24 no 0.167 0 0
1 4 GLN QE 77 no 50.0 77.6 0.125 0.161 0.036 14 9 no 0.648 0 1
1 4 GLN QG 33 no 100.0 96.8 0.429 0.443 0.014 33 19 no 0.132 0 0
1 5 GLU QB 74 no 95.0 95.6 0.052 0.054 0.002 15 10 no 0.218 0 0
1 5 GLU QG 73 no 60.0 22.0 0.009 0.040 0.031 15 8 no 0.328 0 0
1 6 GLU QB 55 no 100.0 99.9 1.660 1.661 0.001 24 16 no 0.109 0 0
1 6 GLU QG 91 no 70.0 61.2 0.116 0.190 0.074 3 3 no 0.671 0 9
1 7 ILE QG 12 no 100.0 99.2 1.013 1.021 0.008 45 14 no 0.109 0 0
1 8 VAL QG 2 no 100.0 99.8 14.903 14.928 0.025 57 25 no 0.182 0 0
1 10 GLY QA 13 yes 100.0 90.6 0.278 0.307 0.029 43 16 no 0.531 0 1
1 11 LEU QB 16 no 95.0 97.0 0.107 0.110 0.003 42 21 no 0.093 0 0
1 11 LEU QD 6 no 100.0 100.0 3.146 3.146 0.000 49 31 no 0.045 0 0
1 13 GLU QB 53 no 85.0 67.0 0.090 0.134 0.044 25 22 no 0.531 0 1
1 13 GLU QG 20 no 100.0 93.6 0.377 0.403 0.026 40 27 no 0.531 0 1
1 14 ILE QG 17 no 100.0 99.9 0.654 0.654 0.000 41 19 no 0.044 0 0
1 15 VAL QG 7 no 100.0 100.0 12.621 12.621 0.000 46 15 no 0.022 0 0
1 16 ASN QB 21 no 45.0 56.4 0.116 0.206 0.090 39 15 no 0.709 0 1
1 16 ASN QD 32 no 100.0 99.2 0.242 0.244 0.002 33 17 no 0.074 0 0
1 17 GLU QB 37 no 95.0 78.6 0.034 0.044 0.009 30 18 no 0.387 0 0
1 17 GLU QG 40 yes 85.0 42.6 0.190 0.446 0.256 29 21 no 0.854 0 8
1 18 ILE QG 29 no 100.0 99.5 2.535 2.548 0.013 34 16 no 0.147 0 0
1 20 GLY QA 66 no 10.0 0.1 0.000 0.001 0.001 18 6 no 0.070 0 0
1 21 ILE QG 94 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 PRO QB 59 no 100.0 100.0 1.350 1.350 0.000 21 6 no 0.050 0 0
1 22 PRO QD 57 no 100.0 99.8 2.225 2.229 0.004 22 5 no 0.071 0 0
1 22 PRO QG 67 yes 100.0 100.0 0.155 0.155 0.000 18 7 no 0.008 0 0
1 23 VAL QG 64 no 100.0 99.9 2.545 2.548 0.003 19 14 no 0.233 0 0
1 24 GLU QG 101 no 70.0 2.0 0.001 0.045 0.044 1 1 no 0.328 0 0
1 25 ASP QB 35 no 100.0 100.0 2.173 2.173 0.000 33 21 no 0.051 0 0
1 26 VAL QG 4 no 100.0 99.2 2.627 2.649 0.022 56 27 no 0.151 0 0
1 27 LYS QB 38 no 90.0 59.1 0.095 0.161 0.066 29 15 no 0.858 0 2
1 27 LYS QD 82 no 25.0 37.4 0.000 0.000 0.000 9 4 no 0.043 0 0
1 27 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 28 LEU QB 41 no 80.0 98.9 0.316 0.319 0.004 28 13 no 0.147 0 0
1 28 LEU QD 22 no 65.0 58.3 0.655 1.125 0.469 39 19 no 0.882 0 15
1 29 ASP QB 68 no 45.0 71.0 0.042 0.059 0.017 18 11 no 0.289 0 0
1 30 LYS QB 11 no 100.0 99.7 3.456 3.468 0.012 46 31 no 0.234 0 0
1 30 LYS QD 52 no 100.0 99.6 0.486 0.488 0.002 25 14 no 0.088 0 0
1 31 SER QB 26 yes 80.0 74.1 0.254 0.343 0.089 35 12 no 0.630 0 3
1 32 PHE QB 58 no 100.0 99.4 0.195 0.196 0.001 21 5 no 0.074 0 0
1 34 ASP QB 63 no 90.0 95.7 0.470 0.491 0.021 19 8 no 0.322 0 0
1 35 ASP QB 19 no 100.0 99.9 5.715 5.722 0.006 40 25 no 0.128 0 0
1 36 LEU QB 54 no 100.0 99.9 0.372 0.372 0.000 24 9 no 0.064 0 0
1 36 LEU QD 10 no 100.0 100.0 12.095 12.096 0.001 46 26 no 0.079 0 0
1 37 ASP QB 70 yes 100.0 99.9 0.211 0.211 0.000 17 6 no 0.040 0 0
1 38 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 39 ASP QB 62 no 100.0 98.1 1.080 1.100 0.020 20 5 no 0.222 0 0
1 40 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 41 LEU QB 79 no 100.0 100.0 0.058 0.058 0.000 12 7 no 0.000 0 0
1 41 LEU QD 78 no 10.0 100.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 42 SER QB 45 no 50.0 69.1 0.042 0.061 0.019 26 3 no 0.229 0 0
1 43 MET QB 50 no 85.0 100.0 0.096 0.096 0.000 25 8 no 0.016 0 0
1 43 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 44 VAL QG 46 no 100.0 100.0 2.436 2.437 0.000 26 16 no 0.051 0 0
1 45 GLU QB 39 no 100.0 99.0 0.264 0.267 0.003 29 16 no 0.170 0 0
1 45 GLU QG 48 no 80.0 75.7 0.051 0.067 0.016 26 18 no 0.353 0 0
1 46 VAL QG 14 no 95.0 93.7 1.277 1.363 0.086 43 28 no 0.966 0 3
1 47 VAL QG 42 no 100.0 99.8 11.806 11.829 0.023 28 16 no 0.656 0 1
1 48 VAL QG 60 no 95.0 96.0 1.154 1.202 0.049 21 11 no 0.899 0 1
1 51 GLU QB 34 yes 100.0 96.0 0.462 0.481 0.019 33 21 no 0.227 0 0
1 51 GLU QG 15 no 95.0 92.9 0.824 0.887 0.063 42 20 no 0.849 0 2
1 52 GLU QB 71 no 60.0 99.3 0.058 0.058 0.000 17 9 no 0.052 0 0
1 52 GLU QG 75 no 70.0 74.5 0.189 0.254 0.065 15 11 no 0.854 0 7
1 53 ARG QB 27 no 75.0 99.9 0.183 0.184 0.000 35 16 no 0.050 0 0
1 53 ARG QD 47 no 65.0 89.2 2.053 2.302 0.249 26 17 yes 1.001 1 7
1 53 ARG QG 30 no 60.0 99.9 0.129 0.129 0.000 34 24 no 0.000 0 0
1 54 PHE QB 9 no 100.0 95.7 1.256 1.312 0.056 46 24 no 0.709 0 1
1 55 ASP QB 72 no 35.0 94.5 0.038 0.040 0.002 16 5 no 0.093 0 0
1 56 VAL QG 8 no 75.0 38.5 0.385 0.999 0.614 46 24 yes 1.647 5 5
1 57 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ILE QG 51 no 100.0 61.0 0.921 1.509 0.589 25 12 no 0.035 0 0
1 59 PRO QB 56 no 90.0 99.8 0.763 0.765 0.001 23 7 no 0.107 0 0
1 59 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 61 ASP QB 76 no 35.0 79.1 0.025 0.031 0.007 14 4 no 0.352 0 0
1 63 VAL QG 36 no 100.0 98.1 0.144 0.147 0.003 33 26 no 0.093 0 0
1 64 LYS QB 81 no 100.0 100.0 0.316 0.316 0.000 10 5 no 0.017 0 0
1 64 LYS QG 86 no 90.0 92.5 1.406 1.520 0.114 6 2 yes 1.076 2 2
1 65 ASN QB 61 no 65.0 78.6 0.091 0.116 0.025 21 12 no 0.489 0 0
1 65 ASN QD 85 no 30.0 99.9 0.236 0.236 0.000 7 6 no 0.053 0 0
1 66 LEU QB 25 no 85.0 66.1 0.306 0.463 0.157 35 12 yes 1.258 2 2
1 66 LEU QD 5 no 100.0 99.3 1.791 1.804 0.013 54 16 no 0.201 0 0
1 67 LYS QB 92 no 75.0 100.0 0.344 0.344 0.000 2 1 no 0.007 0 0
1 67 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 LYS QE 93 no 35.0 21.5 0.001 0.003 0.003 2 2 no 0.164 0 0
1 67 LYS QG 80 no 85.0 90.2 1.214 1.345 0.131 11 1 yes 1.199 1 3
1 69 VAL QG 1 no 100.0 99.8 9.888 9.904 0.016 65 30 no 0.569 0 1
1 70 GLY QA 23 no 100.0 100.0 2.914 2.915 0.000 37 11 no 0.043 0 0
1 71 ASP QB 44 no 35.0 80.7 0.146 0.181 0.035 27 10 no 0.898 0 7
1 74 LYS QB 65 no 100.0 99.8 0.461 0.461 0.001 18 6 no 0.089 0 0
1 74 LYS QD 84 no 45.0 61.9 0.194 0.313 0.119 7 4 yes 1.168 4 7
1 74 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 75 TYR QB 89 no 65.0 44.8 0.002 0.005 0.003 3 2 no 0.164 0 0
1 76 ILE QG 3 no 100.0 99.5 1.330 1.336 0.007 57 33 no 0.167 0 0
1 77 LEU QB 49 no 100.0 100.0 0.176 0.176 0.000 25 5 no 0.000 0 0
1 77 LEU QD 83 no 90.0 49.4 0.824 1.669 0.845 7 3 yes 2.090 4 6
1 78 ASP QB 69 no 75.0 99.3 0.061 0.062 0.000 17 6 no 0.049 0 0
1 79 HIS QB 31 no 95.0 92.4 0.606 0.656 0.050 33 12 no 0.227 0 0
1 80 GLN QB 18 no 90.0 67.9 0.448 0.660 0.212 40 23 no 0.671 0 9
1 80 GLN QE 43 no 100.0 99.2 0.988 0.995 0.008 27 10 no 0.129 0 0
1 80 GLN QG 24 no 100.0 100.0 0.779 0.779 0.000 36 10 no 0.046 0 0
stop_
save_
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