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 |
|
|
399612 |
1u6f   |
6315 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1u6f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.092
_Stereo_assign_list.Total_e_high_states 90.999
_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 6 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 VAL QG 113 no 5.0 85.9 0.000 0.000 0.000 2 0 no 0.004 0 0
1 19 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 LEU QD 91 no 25.0 100.0 0.188 0.188 0.000 3 0 no 0.015 0 0
1 36 ASN QB 77 no 30.0 100.0 0.036 0.036 0.000 4 0 no 0.007 0 0
1 37 PRO QG 123 no 10.0 52.5 0.000 0.000 0.000 1 0 no 0.066 0 0
1 38 GLU QB 76 no 100.0 100.0 0.269 0.269 0.000 4 0 no 0.000 0 0
1 38 GLU QG 64 no 85.0 99.8 0.112 0.112 0.000 5 0 no 0.063 0 0
1 39 PRO QD 112 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 41 VAL QG 20 no 100.0 100.0 3.323 3.323 0.000 12 1 no 0.035 0 0
1 42 LEU QB 50 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.006 0 0
1 42 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 43 ARG QB 27 no 100.0 100.0 0.561 0.561 0.000 10 1 no 0.010 0 0
1 43 ARG QG 60 no 80.0 99.5 0.093 0.093 0.000 6 2 no 0.090 0 0
1 44 ASN QB 16 no 100.0 100.0 1.950 1.950 0.000 14 2 no 0.013 0 0
1 44 ASN QD 111 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 45 LEU QB 126 no 10.0 99.8 0.004 0.004 0.000 1 1 no 0.008 0 0
1 45 LEU QD 15 no 100.0 100.0 0.618 0.618 0.000 14 1 no 0.007 0 0
1 46 MET QB 38 no 100.0 100.0 1.013 1.013 0.000 8 0 no 0.020 0 0
1 46 MET QG 75 no 45.0 100.0 0.085 0.085 0.000 4 0 no 0.000 0 0
1 47 VAL QG 7 no 100.0 99.9 1.464 1.465 0.001 20 4 no 0.062 0 0
1 48 ASN QB 36 no 100.0 100.0 3.188 3.188 0.000 9 3 no 0.023 0 0
1 48 ASN QD 122 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.015 0 0
1 49 TYR QB 37 no 100.0 99.7 2.751 2.759 0.008 8 0 no 0.102 0 0
1 50 ILE QG 121 no 5.0 98.7 0.002 0.002 0.000 1 0 no 0.021 0 0
1 54 VAL QG 53 no 5.0 99.9 0.002 0.002 0.000 6 0 no 0.005 0 0
1 55 ASP QB 52 no 20.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 GLU QG 69 no 100.0 100.0 2.322 2.322 0.000 5 2 no 0.004 0 0
1 57 VAL QG 66 no 100.0 100.0 0.221 0.221 0.000 5 1 no 0.000 0 0
1 59 LEU QD 119 no 60.0 100.0 0.057 0.057 0.000 1 0 no 0.000 0 0
1 60 ARG QB 17 no 100.0 72.7 0.001 0.001 0.000 14 4 no 0.095 0 0
1 60 ARG QG 23 no 100.0 99.9 2.003 2.006 0.002 12 4 no 0.056 0 0
1 61 GLN QB 34 no 100.0 100.0 0.308 0.308 0.000 9 1 no 0.024 0 0
1 61 GLN QG 47 no 100.0 100.0 2.091 2.091 0.000 7 0 no 0.018 0 0
1 62 LEU QB 11 no 100.0 95.4 0.003 0.003 0.000 17 7 no 0.081 0 0
1 62 LEU QD 8 no 100.0 100.0 0.810 0.810 0.000 19 11 no 0.015 0 0
1 63 PHE QB 22 no 100.0 100.0 1.016 1.016 0.000 12 4 no 0.050 0 0
1 64 GLU QB 39 no 100.0 99.9 1.847 1.848 0.001 8 1 no 0.070 0 0
1 64 GLU QG 21 no 100.0 99.8 2.488 2.494 0.005 12 3 no 0.176 0 0
1 65 ARG QB 29 no 35.0 98.3 0.060 0.061 0.001 10 2 no 0.113 0 0
1 65 ARG QD 84 no 10.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 ARG QG 31 no 95.0 100.0 0.457 0.457 0.000 9 0 no 0.025 0 0
1 66 TYR QB 18 no 100.0 100.0 2.325 2.325 0.000 13 1 no 0.029 0 0
1 67 GLY QA 70 no 100.0 99.7 0.412 0.413 0.001 5 3 no 0.070 0 0
1 68 PRO QB 90 no 100.0 92.8 0.068 0.074 0.005 3 0 no 0.096 0 0
1 68 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 PRO QG 48 no 100.0 100.0 3.574 3.575 0.001 7 1 no 0.087 0 0
1 69 ILE QG 110 no 100.0 99.9 4.346 4.351 0.004 2 0 no 0.120 0 0
1 70 GLU QB 96 no 100.0 100.0 1.084 1.084 0.000 3 1 no 0.003 0 0
1 70 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 72 VAL QG 10 no 90.0 96.7 0.380 0.393 0.013 17 1 no 0.193 0 0
1 73 LYS QB 71 no 100.0 94.3 0.052 0.055 0.003 5 4 no 0.193 0 0
1 73 LYS QE 97 no 20.0 100.0 0.142 0.142 0.000 3 2 no 0.002 0 0
1 73 LYS QG 49 no 100.0 99.6 1.905 1.912 0.007 7 2 no 0.165 0 0
1 74 ILE QG 74 no 100.0 99.7 1.641 1.647 0.006 4 0 no 0.100 0 0
1 75 VAL QG 33 no 100.0 100.0 7.942 7.942 0.000 9 1 no 0.023 0 0
1 76 CYS QB 89 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 77 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 78 ARG QG 79 no 45.0 99.9 0.165 0.165 0.000 4 1 no 0.058 0 0
1 79 GLU QB 73 no 60.0 100.0 0.026 0.026 0.000 4 0 no 0.000 0 0
1 79 GLU QG 87 no 15.0 100.0 0.023 0.023 0.000 3 0 no 0.000 0 0
1 81 ARG QD 109 no 55.0 100.0 0.036 0.036 0.000 2 0 no 0.000 0 0
1 81 ARG QG 86 no 100.0 100.0 0.286 0.286 0.000 3 0 no 0.011 0 0
1 82 GLN QB 59 no 100.0 100.0 0.165 0.165 0.000 6 2 no 0.000 0 0
1 82 GLN QG 78 no 75.0 100.0 0.121 0.121 0.000 4 1 no 0.002 0 0
1 83 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QB 56 no 100.0 100.0 0.089 0.089 0.000 6 1 no 0.000 0 0
1 84 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QG 95 no 60.0 99.9 0.060 0.060 0.000 3 1 no 0.022 0 0
1 85 GLY QA 58 no 100.0 100.0 2.193 2.194 0.001 6 2 no 0.059 0 0
1 86 TYR QB 14 no 100.0 99.9 2.212 2.215 0.003 15 2 no 0.070 0 0
1 87 GLY QA 40 no 95.0 82.9 0.006 0.007 0.001 8 2 no 0.165 0 0
1 88 PHE QB 28 no 100.0 71.0 0.000 0.000 0.000 10 2 no 0.038 0 0
1 89 VAL QG 2 no 90.0 97.9 0.263 0.269 0.006 30 5 no 0.111 0 0
1 90 LYS QB 4 no 100.0 100.0 0.553 0.553 0.000 21 9 no 0.019 0 0
1 90 LYS QD 44 no 20.0 94.6 0.000 0.000 0.000 8 7 no 0.011 0 0
1 90 LYS QE 26 no 85.0 100.0 0.413 0.413 0.000 11 10 no 0.019 0 0
1 90 LYS QG 5 no 95.0 100.0 0.542 0.542 0.000 21 12 no 0.021 0 0
1 91 PHE QB 6 no 100.0 100.0 0.686 0.686 0.000 20 4 no 0.006 0 0
1 92 GLN QB 41 no 100.0 100.0 0.091 0.091 0.000 8 3 no 0.000 0 0
1 92 GLN QG 72 no 80.0 100.0 0.284 0.284 0.000 4 0 no 0.000 0 0
1 93 SER QB 43 no 100.0 100.0 0.292 0.292 0.000 8 5 no 0.002 0 0
1 94 GLY QA 68 no 100.0 100.0 0.038 0.038 0.000 5 2 no 0.000 0 0
1 96 SER QB 114 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 98 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLN QG 85 no 40.0 100.0 0.081 0.081 0.000 3 0 no 0.001 0 0
1 99 GLN QB 65 no 100.0 100.0 2.018 2.018 0.000 5 1 no 0.002 0 0
1 99 GLN QG 62 no 90.0 100.0 0.398 0.398 0.000 5 0 no 0.002 0 0
1 103 GLY QA 35 no 100.0 100.0 0.002 0.002 0.000 9 2 no 0.086 0 0
1 104 LEU QB 12 no 100.0 99.9 4.813 4.817 0.005 17 8 no 0.094 0 0
1 104 LEU QD 1 no 100.0 99.9 8.266 8.270 0.005 44 16 no 0.101 0 0
1 105 ASN QB 105 no 95.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 106 GLY QA 67 no 100.0 99.1 0.095 0.096 0.001 5 2 no 0.051 0 0
1 107 PHE QB 3 no 100.0 99.9 0.387 0.387 0.000 24 8 no 0.045 0 0
1 108 ASN QB 55 no 90.0 100.0 1.256 1.257 0.000 6 1 no 0.053 0 0
1 109 ILE QG 82 no 95.0 99.9 0.188 0.188 0.000 4 2 no 0.026 0 0
1 110 LEU QB 30 no 100.0 99.7 0.472 0.473 0.001 10 4 no 0.059 0 0
1 110 LEU QD 57 no 10.0 13.3 0.000 0.000 0.000 6 2 no 0.011 0 0
1 111 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 112 LYS QB 45 no 40.0 92.4 0.020 0.021 0.002 7 0 no 0.065 0 0
1 112 LYS QD 104 no 75.0 99.4 0.589 0.592 0.003 2 0 no 0.189 0 0
1 112 LYS QG 103 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ARG QB 32 no 100.0 99.8 0.362 0.363 0.001 9 1 no 0.053 0 0
1 113 ARG QD 25 no 90.0 100.0 0.129 0.129 0.000 11 8 no 0.006 0 0
1 113 ARG QG 51 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.020 0 0
1 114 LEU QB 19 no 100.0 100.0 1.294 1.294 0.000 13 5 no 0.012 0 0
1 114 LEU QD 61 no 55.0 99.9 0.006 0.006 0.000 6 4 no 0.011 0 0
1 115 LYS QB 24 no 100.0 94.7 0.014 0.015 0.001 11 4 no 0.050 0 0
1 115 LYS QD 118 no 70.0 100.0 0.834 0.834 0.000 1 0 no 0.003 0 0
1 115 LYS QG 42 no 100.0 100.0 0.906 0.906 0.000 8 5 no 0.011 0 0
1 116 VAL QG 9 no 100.0 100.0 1.962 1.962 0.000 18 3 no 0.000 0 0
1 118 LEU QB 54 no 100.0 100.0 0.206 0.206 0.000 6 1 no 0.000 0 0
1 118 LEU QD 13 no 100.0 100.0 3.979 3.979 0.000 15 2 no 0.017 0 0
1 121 SER QB 94 no 40.0 100.0 0.204 0.204 0.000 3 1 no 0.002 0 0
1 126 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 126 PRO QG 93 no 85.0 100.0 0.637 0.637 0.000 3 1 no 0.006 0 0
1 127 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 128 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 134 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 137 GLY QA 100 no 15.0 99.9 0.011 0.011 0.000 2 0 no 0.014 0 0
1 138 TYR QB 99 no 20.0 99.0 0.002 0.002 0.000 2 0 no 0.018 0 0
1 139 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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