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 |
|
|
647268 |
6szc   |
34439 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6szc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 20.7
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 19.6
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 18.678
_Stereo_assign_list.Total_e_high_states 137.198
_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 43 GLY QA 56 yes 80.0 91.9 0.560 0.609 0.049 14 7 no 0.734 0 1
1 44 ASP QB 8 no 80.0 90.3 3.254 3.604 0.350 29 13 no 0.922 0 2
1 45 PRO QB 51 yes 100.0 77.7 0.958 1.232 0.274 15 9 no 0.132 0 0
1 45 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 45 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 LEU QB 35 no 60.0 46.2 0.297 0.643 0.346 19 11 yes 1.082 2 6
1 46 LEU QD 23 no 80.0 82.4 8.563 10.393 1.830 22 11 yes 1.984 5 13
1 47 VAL QG 2 no 100.0 94.3 35.816 37.975 2.160 46 26 yes 1.124 1 1
1 48 PRO QB 55 no 86.7 86.4 0.199 0.230 0.031 14 6 no 0.503 0 1
1 48 PRO QD 6 yes 100.0 95.1 5.766 6.060 0.294 30 16 no 0.504 0 1
1 48 PRO QG 50 no 100.0 80.5 0.001 0.001 0.000 15 9 no 0.107 0 0
1 49 ILE QG 63 yes 100.0 100.0 0.859 0.859 0.000 12 3 no 0.000 0 0
1 50 ASP QB 3 yes 100.0 100.0 4.304 4.305 0.001 37 14 no 0.076 0 0
1 51 GLU QB 52 yes 100.0 100.0 0.180 0.180 0.000 14 2 no 0.000 0 0
1 51 GLU QG 34 no 100.0 98.9 0.274 0.277 0.003 19 6 no 0.081 0 0
1 53 VAL QG 16 no 93.3 76.0 0.248 0.327 0.078 25 8 yes 1.069 1 1
1 54 GLU QB 65 no 100.0 18.6 0.365 1.957 1.593 12 5 no 0.000 0 0
1 54 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 PRO QB 78 no 93.3 74.8 0.000 0.000 0.000 7 6 no 0.065 0 0
1 55 PRO QD 49 yes 100.0 99.5 0.536 0.538 0.003 15 5 no 0.085 0 0
1 55 PRO QG 14 yes 80.0 96.5 0.114 0.118 0.004 27 17 no 0.130 0 0
1 57 PHE QB 17 no 100.0 100.0 0.297 0.297 0.000 24 4 no 0.000 0 0
1 58 GLU QB 69 no 86.7 99.6 0.171 0.172 0.001 9 0 no 0.087 0 0
1 59 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 GLY QA 59 no 93.3 100.0 0.627 0.627 0.000 12 0 no 0.000 0 0
1 61 SER QB 54 no 40.0 14.3 0.066 0.462 0.396 14 5 yes 1.391 1 6
1 62 LYS QB 29 no 93.3 97.8 0.012 0.012 0.000 21 13 no 0.174 0 0
1 62 LYS QD 38 no 60.0 22.7 0.004 0.016 0.012 18 11 no 0.135 0 0
1 62 LYS QE 27 no 40.0 15.5 0.328 2.110 1.783 21 12 yes 1.410 12 19
1 62 LYS QG 24 no 40.0 1.5 0.002 0.146 0.144 22 15 no 0.505 0 1
1 63 GLU QB 62 yes 80.0 64.0 1.019 1.592 0.573 12 2 yes 1.292 3 7
1 63 GLU QG 18 yes 86.7 82.8 1.070 1.293 0.222 24 8 yes 1.277 2 2
1 64 LYS QB 84 no 60.0 77.8 0.031 0.040 0.009 4 2 no 0.311 0 0
1 64 LYS QE 47 no 80.0 63.3 0.256 0.404 0.148 16 8 no 0.762 0 4
1 64 LYS QG 31 no 53.3 77.7 1.574 2.025 0.451 20 8 no 0.962 0 2
1 66 ILE QG 12 no 73.3 63.0 0.458 0.727 0.269 28 19 no 0.827 0 6
1 67 PRO QB 68 no 100.0 100.0 0.041 0.041 0.000 11 5 no 0.000 0 0
1 67 PRO QD 44 no 100.0 100.0 1.234 1.234 0.000 17 9 no 0.022 0 0
1 67 PRO QG 58 yes 100.0 100.0 0.991 0.991 0.000 13 6 no 0.009 0 0
1 68 GLY QA 70 no 100.0 100.0 0.015 0.015 0.000 9 4 no 0.000 0 0
1 69 GLN QB 43 yes 93.3 93.7 2.840 3.030 0.190 17 7 yes 1.031 1 4
1 69 GLN QE 36 no 66.7 79.5 2.249 2.831 0.582 18 7 yes 1.830 17 23
1 69 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 70 GLY QA 41 no 20.0 25.1 0.040 0.159 0.119 17 5 no 0.070 0 0
1 72 TYR QB 25 no 66.7 91.1 0.022 0.024 0.002 21 5 no 0.122 0 0
1 74 ILE QG 30 no 86.7 94.0 1.383 1.471 0.088 20 7 no 0.794 0 2
1 75 VAL QG 87 no 6.7 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 76 PRO QB 46 no 100.0 100.0 0.414 0.414 0.000 16 8 no 0.035 0 0
1 76 PRO QD 48 no 100.0 99.9 0.641 0.641 0.000 15 3 no 0.045 0 0
1 77 ASP QB 61 no 60.0 35.5 0.240 0.677 0.437 12 2 yes 0.957 0 17
1 78 GLY QA 20 no 100.0 100.0 1.404 1.404 0.000 24 13 no 0.065 0 0
1 80 VAL QG 4 no 93.3 92.7 5.134 5.539 0.406 36 14 yes 2.000 2 4
1 85 ASP QB 13 no 80.0 24.8 0.123 0.496 0.373 27 13 yes 1.667 2 4
1 86 LYS QB 76 no 20.0 82.1 0.009 0.011 0.002 7 0 no 0.128 0 0
1 86 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 87 GLN QB 77 no 93.3 92.0 0.365 0.396 0.032 7 3 no 0.553 0 1
1 87 GLN QG 72 no 20.0 11.6 0.034 0.292 0.258 8 1 yes 1.054 1 4
1 88 PHE QB 60 no 73.3 52.3 0.113 0.215 0.103 12 2 no 0.886 0 2
1 89 VAL QG 33 no 80.0 88.3 1.975 2.237 0.262 19 1 yes 1.631 1 2
1 92 PRO QB 40 no 53.3 100.0 0.028 0.028 0.000 18 12 no 0.000 0 0
1 92 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 92 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 93 ASP QB 32 no 73.3 72.8 0.007 0.010 0.003 20 10 no 0.353 0 0
1 94 PRO QB 39 yes 100.0 100.0 0.318 0.318 0.000 18 12 no 0.034 0 0
1 94 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.000 0 0
1 94 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 95 VAL QG 1 no 40.0 30.4 0.712 2.346 1.634 47 17 yes 2.702 9 10
1 97 VAL QG 82 no 100.0 100.0 1.851 1.851 0.000 5 4 no 0.033 0 0
1 98 LYS QB 11 no 46.7 8.0 0.021 0.269 0.248 28 18 yes 0.682 0 8
1 98 LYS QD 21 no 60.0 81.5 0.429 0.526 0.097 24 16 yes 1.055 2 7
1 98 LYS QE 86 no 60.0 74.6 0.179 0.240 0.061 3 3 no 0.070 0 0
1 98 LYS QG 22 no 60.0 17.9 0.043 0.242 0.199 24 18 no 0.170 0 0
1 99 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 99 ARG QD 53 no 26.7 38.1 0.001 0.003 0.002 14 5 no 0.156 0 0
1 99 ARG QG 42 yes 100.0 99.9 1.346 1.347 0.001 17 6 no 0.069 0 0
1 100 VAL QG 9 no 100.0 88.9 14.975 16.848 1.873 29 18 no 0.076 0 0
1 101 ASP QB 26 yes 100.0 96.4 0.969 1.005 0.036 21 6 no 0.676 0 1
1 102 LYS QB 7 yes 100.0 99.5 1.230 1.236 0.006 30 18 no 0.039 0 0
1 102 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 102 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 102 LYS QG 10 yes 100.0 100.0 0.667 0.667 0.000 28 15 no 0.000 0 0
1 103 ASN QD 67 no 93.3 93.3 0.031 0.034 0.002 11 4 no 0.299 0 0
1 104 GLY QA 57 yes 100.0 99.9 2.055 2.057 0.002 13 4 no 0.076 0 0
1 106 PRO QB 15 no 100.0 77.3 1.495 1.935 0.440 26 18 no 0.759 0 3
1 106 PRO QD 19 yes 100.0 95.0 0.349 0.367 0.018 24 10 no 0.319 0 0
1 106 PRO QG 28 no 100.0 99.5 0.578 0.581 0.003 21 13 no 0.017 0 0
1 107 VAL QG 5 no 86.7 89.8 1.177 1.311 0.134 33 11 no 0.734 0 5
1 111 TYR QB 66 no 100.0 99.2 2.318 2.336 0.018 11 2 no 0.235 0 0
1 112 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 115 PHE QB 79 no 53.3 91.6 0.152 0.166 0.014 6 1 no 0.407 0 0
1 117 LYS QB 83 no 86.7 93.2 0.114 0.123 0.008 4 1 no 0.294 0 0
1 117 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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