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 |
|
|
578126 |
2ru9   |
11555 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ru9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 26.8
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 21.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.045
_Stereo_assign_list.Total_e_high_states 181.417
_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 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLU QG 110 no 20.0 60.8 0.072 0.118 0.046 2 1 no 0.607 0 1
1 5 PRO QB 41 no 50.0 24.6 0.133 0.538 0.405 14 12 yes 2.113 3 4
1 5 PRO QD 54 no 90.0 81.7 0.277 0.339 0.062 11 9 no 0.607 0 1
1 5 PRO QG 99 no 60.0 92.6 0.134 0.145 0.011 6 5 no 0.126 0 0
1 6 PRO QB 61 no 85.0 43.1 0.006 0.015 0.009 10 6 no 0.325 0 0
1 6 PRO QD 48 no 90.0 98.2 0.053 0.054 0.001 12 7 no 0.032 0 0
1 6 PRO QG 70 no 15.0 41.6 0.172 0.413 0.241 9 6 yes 1.060 1 1
1 7 TYR QB 65 no 20.0 42.0 0.094 0.223 0.129 9 4 no 0.374 0 0
1 7 TYR QD 104 no 100.0 96.6 2.901 3.002 0.102 4 2 no 0.408 0 0
1 7 TYR QE 106 no 95.0 92.9 5.832 6.280 0.447 4 4 no 0.703 0 2
1 8 VAL QG 31 no 95.0 93.1 8.654 9.294 0.640 15 10 yes 2.038 4 9
1 9 SER QB 77 no 65.0 75.2 1.169 1.554 0.385 8 3 yes 1.643 13 15
1 10 SER QB 88 no 70.0 45.8 0.939 2.050 1.111 7 4 yes 1.093 4 7
1 11 LEU QB 18 yes 100.0 100.0 0.168 0.168 0.000 17 6 no 0.005 0 0
1 11 LEU QD 30 no 100.0 100.0 4.285 4.285 0.000 15 10 no 0.000 0 0
1 12 ARG QB 38 yes 100.0 83.7 3.020 3.610 0.590 14 9 yes 1.470 6 6
1 12 ARG QD 51 no 75.0 56.6 0.110 0.195 0.085 12 12 no 0.273 0 0
1 12 ARG QG 25 yes 100.0 100.0 1.186 1.186 0.000 16 11 no 0.433 0 0
1 12 ARG QH1 111 no 100.0 0.7 0.000 0.004 0.004 2 2 no 0.273 0 0
1 13 ILE QG 5 yes 100.0 97.4 0.239 0.245 0.006 21 4 no 0.000 0 0
1 14 GLU QB 100 no 60.0 57.4 0.501 0.873 0.372 5 0 yes 1.105 5 10
1 14 GLU QG 90 no 90.0 79.4 0.032 0.040 0.008 6 0 no 0.524 0 3
1 15 ILE QG 75 no 95.0 98.8 0.008 0.008 0.000 8 0 no 0.044 0 0
1 16 PRO QB 3 yes 100.0 72.5 0.417 0.575 0.158 22 10 no 0.519 0 2
1 16 PRO QD 6 no 100.0 99.7 0.994 0.997 0.003 21 10 no 0.080 0 0
1 16 PRO QG 21 no 100.0 100.0 0.165 0.165 0.000 17 10 no 0.011 0 0
1 18 ASP QB 74 no 85.0 82.4 0.003 0.004 0.001 8 0 no 0.069 0 0
1 19 ILE QG 42 no 100.0 98.0 0.648 0.661 0.013 13 5 no 0.148 0 0
1 22 ASN QB 26 yes 95.0 89.8 0.143 0.160 0.016 15 5 no 0.658 0 2
1 22 ASN QD 59 no 95.0 91.6 0.051 0.056 0.005 10 4 yes 1.049 1 1
1 23 GLU QB 102 yes 95.0 79.4 0.310 0.390 0.080 5 3 no 0.658 0 1
1 23 GLU QG 60 no 90.0 15.4 0.015 0.095 0.080 10 6 no 0.375 0 0
1 25 LEU QB 17 no 100.0 100.0 0.037 0.037 0.000 17 4 no 0.000 0 0
1 25 LEU QD 9 no 100.0 100.0 2.797 2.797 0.000 19 6 no 0.000 0 0
1 26 LYS QB 2 no 100.0 99.4 0.186 0.187 0.001 24 14 no 0.068 0 0
1 26 LYS QD 49 no 60.0 89.5 0.152 0.170 0.018 12 9 no 0.396 0 0
1 26 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 26 LYS QG 11 no 90.0 97.6 0.029 0.030 0.001 19 11 no 0.081 0 0
1 27 VAL QG 13 no 100.0 100.0 3.546 3.546 0.000 18 6 no 0.015 0 0
1 28 ARG QB 85 no 95.0 95.4 0.383 0.402 0.019 7 3 no 0.611 0 1
1 28 ARG QD 76 no 80.0 30.2 0.011 0.036 0.025 8 3 no 0.399 0 0
1 28 ARG QG 84 no 100.0 96.5 0.222 0.230 0.008 7 3 no 0.399 0 0
1 29 LEU QB 7 yes 100.0 100.0 3.262 3.262 0.001 20 7 no 0.042 0 0
1 29 LEU QD 15 no 100.0 100.0 3.968 3.968 0.000 18 8 no 0.000 0 0
1 30 LEU QB 34 yes 100.0 99.0 0.261 0.264 0.003 14 4 no 0.066 0 0
1 30 LEU QD 4 no 100.0 100.0 11.555 11.555 0.000 22 14 no 0.000 0 0
1 31 GLU QB 95 no 100.0 100.0 0.200 0.200 0.000 6 2 no 0.000 0 0
1 31 GLU QG 57 no 100.0 97.2 0.225 0.232 0.006 10 3 no 0.137 0 0
1 33 GLU QB 56 no 70.0 61.3 0.096 0.157 0.061 10 2 no 0.476 0 0
1 33 GLU QG 97 no 95.0 68.8 0.297 0.432 0.135 6 3 no 0.874 0 2
1 34 GLY QA 14 no 100.0 96.5 1.075 1.115 0.039 18 7 no 0.800 0 1
1 35 VAL QG 63 no 85.0 75.5 0.430 0.569 0.140 9 0 yes 1.043 1 3
1 36 LYS QB 20 no 45.0 12.1 0.067 0.553 0.486 17 10 yes 1.522 1 17
1 36 LYS QD 39 no 70.0 37.2 0.132 0.356 0.224 14 11 no 0.333 0 0
1 36 LYS QE 50 no 20.0 32.2 0.115 0.358 0.243 12 10 no 0.570 0 1
1 36 LYS QG 10 yes 100.0 99.8 2.848 2.854 0.005 19 11 no 0.127 0 0
1 37 GLU QB 58 yes 80.0 96.7 0.134 0.139 0.005 10 4 no 0.169 0 0
1 37 GLU QG 62 no 60.0 79.8 0.783 0.981 0.198 10 7 yes 1.436 4 14
1 38 VAL QG 12 no 100.0 100.0 5.102 5.102 0.000 18 6 no 0.000 0 0
1 39 LEU QB 24 no 45.0 49.4 1.117 2.260 1.143 16 10 yes 2.280 10 13
1 39 LEU QD 29 no 95.0 96.2 3.263 3.391 0.128 15 10 no 0.868 0 5
1 40 ILE QG 46 no 100.0 98.9 0.564 0.571 0.006 12 1 no 0.109 0 0
1 42 GLU QB 92 yes 100.0 100.0 0.630 0.630 0.000 6 1 no 0.000 0 0
1 42 GLU QG 91 yes 75.0 54.7 0.173 0.316 0.143 6 1 no 0.646 0 6
1 43 GLU QB 108 no 90.0 77.6 0.289 0.373 0.083 3 1 no 0.653 0 2
1 43 GLU QG 103 no 85.0 80.8 0.272 0.337 0.065 4 1 no 0.653 0 2
1 44 GLU QB 33 no 85.0 84.9 0.183 0.216 0.033 14 4 no 0.100 0 0
1 44 GLU QG 78 no 55.0 25.0 0.031 0.124 0.093 8 4 no 0.399 0 0
1 45 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 SER QB 27 yes 85.0 67.5 3.126 4.633 1.507 15 7 yes 2.362 1 8
1 48 TYR QB 22 yes 100.0 100.0 1.197 1.198 0.001 16 9 no 0.066 0 0
1 48 TYR QD 79 no 100.0 60.1 1.269 2.113 0.844 8 5 yes 1.363 21 49
1 48 TYR QE 89 yes 75.0 30.3 1.919 6.338 4.419 7 6 yes 2.133 5 10
1 49 VAL QG 45 no 100.0 100.0 6.495 6.495 0.000 12 0 no 0.000 0 0
1 50 LYS QB 52 yes 90.0 87.2 5.632 6.459 0.828 11 7 yes 1.188 9 13
1 50 LYS QD 72 no 90.0 87.8 0.528 0.601 0.073 9 8 no 0.603 0 2
1 50 LYS QE 71 no 60.0 18.1 0.186 1.027 0.841 9 8 yes 1.293 7 14
1 50 LYS QG 69 no 15.0 82.6 0.085 0.103 0.018 9 6 no 0.590 0 1
1 51 ILE QG 16 no 95.0 86.5 0.330 0.382 0.051 17 2 no 0.566 0 2
1 52 ASP QB 1 no 100.0 99.9 2.216 2.219 0.003 28 12 no 0.076 0 0
1 53 SER QB 82 no 65.0 81.5 0.023 0.028 0.005 7 0 no 0.501 0 1
1 54 LYS QB 28 yes 100.0 93.5 0.446 0.477 0.031 15 10 no 0.398 0 0
1 54 LYS QD 80 no 90.0 86.7 0.102 0.117 0.016 8 6 no 0.402 0 0
1 54 LYS QE 105 no 15.0 29.8 0.013 0.044 0.031 4 4 no 0.398 0 0
1 54 LYS QG 53 no 100.0 83.0 0.069 0.084 0.014 11 8 no 0.402 0 0
1 55 VAL QG 36 no 100.0 100.0 5.791 5.791 0.000 14 6 no 0.002 0 0
1 57 ASN QB 37 yes 90.0 50.9 0.468 0.919 0.451 14 7 yes 1.321 4 6
1 57 ASN QD 68 yes 100.0 83.2 0.958 1.151 0.193 9 6 no 0.557 0 1
1 58 ARG QB 19 yes 100.0 100.0 0.157 0.157 0.000 17 8 no 0.000 0 0
1 58 ARG QD 81 yes 85.0 78.6 0.849 1.080 0.232 8 7 no 0.000 0 0
1 58 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 59 PHE QB 107 no 100.0 100.0 0.016 0.016 0.000 3 1 no 0.134 0 0
1 59 PHE QD 67 no 100.0 99.6 22.211 22.295 0.084 9 6 no 0.027 0 0
1 59 PHE QE 109 no 100.0 100.0 6.427 6.427 0.000 3 3 no 0.000 0 0
1 60 GLU QB 47 yes 80.0 71.6 1.131 1.581 0.449 12 7 no 0.557 0 1
1 60 GLU QG 66 no 50.0 36.9 0.100 0.271 0.171 9 6 yes 1.121 2 4
1 61 VAL QG 55 no 100.0 100.0 1.936 1.936 0.000 10 0 no 0.000 0 0
1 62 GLU QB 44 no 90.0 90.4 0.034 0.038 0.004 13 7 no 0.073 0 0
1 62 GLU QG 8 no 95.0 54.9 1.421 2.586 1.165 20 10 yes 1.295 4 4
1 63 GLN QB 101 no 90.0 31.9 0.149 0.466 0.317 5 2 no 0.069 0 0
1 63 GLN QG 87 no 65.0 40.5 0.535 1.319 0.785 7 4 yes 0.743 0 31
1 65 ILE QG 32 yes 100.0 99.2 0.728 0.734 0.006 14 2 no 0.131 0 0
1 66 ARG QB 96 yes 85.0 75.6 1.894 2.504 0.610 6 3 no 0.519 0 1
1 66 ARG QD 86 no 40.0 21.9 0.311 1.423 1.112 7 4 yes 1.250 10 21
1 66 ARG QG 94 yes 100.0 99.9 0.240 0.240 0.000 6 2 no 0.044 0 0
1 67 GLN QB 83 yes 100.0 90.9 1.280 1.408 0.127 7 2 no 0.000 0 0
1 67 GLN QG 35 yes 80.0 7.2 0.277 3.846 3.568 14 6 yes 1.692 3 7
1 69 LEU QB 64 yes 100.0 99.9 0.634 0.635 0.001 9 2 no 0.066 0 0
1 69 LEU QD 43 no 85.0 92.3 4.010 4.343 0.333 13 6 yes 1.379 3 5
1 70 GLU QB 98 yes 80.0 92.1 1.998 2.170 0.172 6 4 no 0.547 0 4
1 70 GLU QG 93 no 80.0 4.6 0.013 0.276 0.263 6 2 no 0.547 0 4
stop_
save_
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