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 |
|
|
610042 |
5k5g   |
30099 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5k5g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 22.9
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 10.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 29.845
_Stereo_assign_list.Total_e_high_states 281.017
_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 10 GLN QB 42 no 50.0 15.2 0.001 0.006 0.005 10 0 no 0.085 0 0
1 10 GLN QE 101 yes 100.0 99.8 0.163 0.163 0.000 2 0 no 0.029 0 0
1 11 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QD 84 no 30.0 100.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 ARG QG 12 yes 90.0 85.6 1.804 2.108 0.304 19 7 yes 1.217 1 2
1 12 LEU QD 9 no 90.0 59.9 0.864 1.443 0.579 23 4 yes 1.468 2 2
1 14 ASN QB 70 yes 80.0 72.1 0.191 0.264 0.074 7 2 no 0.369 0 0
1 14 ASN QD 91 no 90.0 82.3 0.052 0.063 0.011 4 2 no 0.320 0 0
1 15 PHE QB 34 no 100.0 99.9 1.901 1.902 0.001 11 1 no 0.050 0 0
1 16 LEU QB 26 no 100.0 99.0 0.105 0.106 0.001 14 5 no 0.058 0 0
1 16 LEU QD 2 no 100.0 99.8 15.169 15.194 0.025 40 6 no 0.151 0 0
1 17 VAL QG 11 no 100.0 88.7 18.245 20.569 2.324 20 1 no 0.194 0 0
1 18 HIS QB 69 no 30.0 97.7 0.032 0.033 0.001 7 2 no 0.056 0 0
1 23 PHE QB 63 no 100.0 55.2 0.017 0.031 0.014 8 0 no 0.137 0 0
1 24 GLY QA 51 yes 100.0 100.0 1.245 1.245 0.000 9 1 no 0.031 0 0
1 26 ILE QG 18 no 80.0 18.2 0.415 2.281 1.866 16 2 no 0.460 0 0
1 27 LEU QB 10 no 100.0 99.9 0.977 0.978 0.001 21 9 no 0.045 0 0
1 27 LEU QD 1 yes 100.0 89.5 15.787 17.630 1.844 49 13 yes 1.190 1 1
1 28 SER QB 88 no 80.0 67.8 0.189 0.279 0.090 5 0 no 0.837 0 1
1 29 SER QB 92 yes 90.0 87.5 0.232 0.265 0.033 3 0 no 0.513 0 1
2 25 GLU QB 71 no 100.0 100.0 0.584 0.584 0.000 7 3 no 0.028 0 0
2 25 GLU QG 67 no 100.0 99.4 0.722 0.727 0.004 8 5 no 0.092 0 0
2 26 ILE QG 36 no 100.0 100.0 0.540 0.540 0.000 11 3 no 0.015 0 0
2 27 VAL QG 8 yes 100.0 77.3 6.836 8.849 2.012 28 15 no 0.868 0 1
2 28 TYR QB 79 no 90.0 100.0 0.126 0.126 0.000 6 0 no 0.000 0 0
2 29 LEU QB 45 no 70.0 80.0 0.271 0.339 0.068 10 3 no 0.253 0 0
2 29 LEU QD 14 yes 100.0 97.7 14.494 14.842 0.348 18 8 yes 0.641 0 8
2 30 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 PRO QD 83 no 100.0 56.4 0.001 0.001 0.001 6 2 no 0.108 0 0
2 30 PRO QG 82 no 100.0 99.5 0.059 0.059 0.000 6 2 no 0.035 0 0
2 31 ASN QB 53 no 90.0 92.0 0.158 0.171 0.014 9 2 no 0.369 0 0
2 32 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 32 LEU QD 7 yes 100.0 71.1 6.215 8.745 2.530 28 8 yes 1.280 1 3
2 33 ASN QB 60 no 90.0 51.2 0.167 0.325 0.159 9 6 no 0.448 0 0
2 33 ASN QD 77 yes 100.0 56.0 1.269 2.264 0.995 7 7 no 0.448 0 0
2 34 PRO QB 68 no 100.0 99.6 0.183 0.183 0.001 7 2 no 0.054 0 0
2 34 PRO QD 85 no 100.0 81.8 0.032 0.039 0.007 6 5 no 0.353 0 0
2 34 PRO QG 73 no 100.0 100.0 0.242 0.242 0.000 7 5 no 0.000 0 0
2 35 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 36 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 36 GLN QG 17 no 70.0 15.5 0.402 2.596 2.194 17 13 yes 1.529 4 14
2 37 LEU QB 29 yes 100.0 99.1 0.956 0.964 0.008 12 2 no 0.100 0 0
2 37 LEU QD 16 yes 100.0 98.9 7.803 7.887 0.083 17 6 no 0.100 0 0
2 41 ILE QG 49 no 100.0 100.0 0.167 0.167 0.000 9 0 no 0.000 0 0
2 44 ILE QG 15 no 100.0 100.0 0.469 0.470 0.000 17 1 no 0.022 0 0
2 45 HIS QB 41 yes 80.0 58.7 1.449 2.466 1.018 10 0 yes 1.540 5 6
2 47 ASP QB 38 no 100.0 69.2 3.322 4.802 1.480 11 4 yes 1.558 6 10
2 48 PRO QB 35 no 80.0 95.2 0.224 0.235 0.011 11 2 no 0.181 0 0
2 48 PRO QD 21 no 80.0 82.0 0.159 0.194 0.035 15 4 no 0.325 0 0
2 48 PRO QG 96 yes 100.0 100.0 0.137 0.137 0.000 3 2 no 0.000 0 0
2 50 GLN QB 58 no 100.0 97.6 0.156 0.160 0.004 9 4 no 0.068 0 0
2 50 GLN QG 65 no 50.0 98.3 0.810 0.824 0.014 8 3 yes 1.294 2 5
2 54 LEU QB 39 no 100.0 100.0 0.011 0.011 0.000 11 9 no 0.116 0 0
2 54 LEU QD 4 no 100.0 99.0 20.442 20.650 0.208 31 18 yes 0.673 0 5
2 55 LEU QB 56 no 100.0 100.0 0.522 0.522 0.000 9 3 no 0.000 0 0
2 55 LEU QD 37 no 100.0 100.0 2.121 2.121 0.000 11 4 no 0.007 0 0
2 57 GLU QB 94 no 50.0 9.1 0.000 0.002 0.001 3 1 no 0.000 0 0
2 57 GLU QG 89 no 50.0 60.2 1.072 1.779 0.708 5 2 yes 1.105 1 10
2 59 LYS QB 30 no 100.0 97.7 0.547 0.560 0.013 12 4 no 0.131 0 0
2 59 LYS QD 75 no 60.0 34.7 0.060 0.173 0.113 7 6 no 0.868 0 1
2 59 LYS QG 66 no 20.0 12.9 0.004 0.032 0.028 8 5 no 0.274 0 0
2 61 LEU QB 64 no 100.0 92.7 0.065 0.070 0.005 8 1 no 0.253 0 0
2 61 LEU QD 31 no 100.0 99.9 14.121 14.136 0.015 12 6 no 0.145 0 0
2 62 ASN QB 59 no 70.0 59.2 0.549 0.927 0.378 9 6 no 0.353 0 0
2 63 ASP QB 106 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.058 0 0
3 24 GLY QA 102 yes 100.0 98.7 1.842 1.866 0.024 2 1 no 0.460 0 0
3 25 GLU QB 23 no 100.0 98.2 0.961 0.978 0.018 15 8 no 0.122 0 0
3 25 GLU QG 28 no 100.0 98.0 0.356 0.363 0.007 13 11 no 0.072 0 0
3 26 ILE QG 40 no 100.0 100.0 0.813 0.813 0.000 10 0 no 0.000 0 0
3 27 VAL QG 6 no 100.0 96.7 26.787 27.706 0.918 29 9 no 0.290 0 0
3 28 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 29 LEU QB 93 no 100.0 100.0 2.311 2.311 0.000 3 1 no 0.038 0 0
3 29 LEU QD 22 yes 100.0 99.4 15.196 15.294 0.098 15 5 no 0.118 0 0
3 30 PRO QB 98 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.085 0 0
3 30 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
3 30 PRO QG 80 yes 100.0 84.0 0.256 0.305 0.049 6 2 no 0.448 0 0
3 31 ASN QB 52 no 70.0 71.8 0.059 0.083 0.023 9 2 no 0.399 0 0
3 32 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 32 LEU QD 5 yes 100.0 68.2 15.645 22.932 7.288 29 9 no 0.076 0 0
3 33 ASN QB 61 no 50.0 13.6 0.012 0.087 0.075 9 7 no 0.353 0 0
3 33 ASN QD 76 no 100.0 85.6 0.509 0.595 0.086 7 7 no 0.538 0 2
3 34 PRO QB 55 yes 100.0 100.0 0.984 0.985 0.000 9 3 no 0.031 0 0
3 34 PRO QD 74 no 100.0 88.2 0.451 0.511 0.060 7 6 no 0.353 0 0
3 34 PRO QG 72 no 100.0 99.4 0.022 0.022 0.000 7 5 no 0.192 0 0
3 36 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
3 36 GLN QG 24 no 50.0 71.2 0.371 0.521 0.150 15 12 no 0.538 0 2
3 37 LEU QB 90 no 100.0 100.0 0.061 0.061 0.000 4 2 no 0.222 0 0
3 37 LEU QD 25 yes 100.0 99.5 9.108 9.155 0.047 14 5 no 0.222 0 0
3 41 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
3 44 ILE QG 19 yes 100.0 100.0 0.937 0.938 0.000 15 2 no 0.034 0 0
3 45 HIS QB 62 no 70.0 5.5 0.000 0.001 0.001 8 0 no 0.057 0 0
3 47 ASP QB 44 no 100.0 99.8 1.812 1.815 0.003 10 3 no 0.089 0 0
3 48 PRO QB 57 yes 100.0 41.4 0.229 0.552 0.323 9 4 no 0.087 0 0
3 48 PRO QD 20 no 100.0 99.9 2.134 2.137 0.003 15 4 no 0.064 0 0
3 50 GLN QB 46 no 100.0 100.0 0.176 0.176 0.000 10 4 no 0.000 0 0
3 50 GLN QG 54 no 100.0 90.5 0.145 0.160 0.015 9 3 no 0.136 0 0
3 54 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
3 54 LEU QD 3 yes 100.0 96.0 16.483 17.175 0.692 32 21 no 0.089 0 0
3 55 LEU QB 13 yes 80.0 87.3 0.790 0.905 0.115 19 8 no 0.626 0 2
3 55 LEU QD 27 no 100.0 82.6 0.655 0.793 0.138 13 5 no 0.626 0 2
3 57 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 57 GLU QG 95 no 100.0 100.0 0.014 0.014 0.000 3 2 no 0.169 0 0
3 59 LYS QB 43 no 100.0 99.6 1.294 1.300 0.005 10 2 no 0.098 0 0
3 59 LYS QD 103 no 90.0 91.7 0.005 0.006 0.000 2 2 no 0.167 0 0
3 59 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 61 LEU QB 50 no 60.0 99.8 0.102 0.102 0.000 9 1 no 0.044 0 0
3 61 LEU QD 47 no 100.0 98.4 4.689 4.763 0.074 10 5 no 0.335 0 0
3 62 ASN QB 48 yes 100.0 99.9 1.093 1.095 0.002 10 6 no 0.073 0 0
3 63 ASP QB 104 no 90.0 97.7 0.016 0.016 0.000 1 0 no 0.228 0 0
stop_
save_
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