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 |
|
|
411467 |
2aqf   |
6781 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aqf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 22.7
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 228.168
_Stereo_assign_list.Total_e_high_states 408.693
_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 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLY QA 131 yes 100.0 100.0 0.555 0.555 0.000 3 1 no 0.000 0 0
1 6 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 ARG QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 PRO QB 95 no 100.0 95.1 0.544 0.572 0.028 8 6 no 0.168 0 0
1 10 PRO QD 77 no 100.0 94.9 0.608 0.641 0.033 10 6 no 0.168 0 0
1 10 PRO QG 119 no 100.0 100.0 0.031 0.031 0.000 5 3 no 0.000 0 0
1 11 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 11 PRO QD 73 no 100.0 0.0 0.000 0.031 0.031 10 4 no 0.176 0 0
1 11 PRO QG 104 yes 100.0 100.0 0.192 0.192 0.000 7 4 no 0.000 0 0
1 12 LEU QB 23 no 100.0 38.7 0.261 0.675 0.414 15 3 yes 0.621 0 1
1 12 LEU QD 11 no 100.0 97.0 0.052 0.053 0.002 18 5 no 0.231 0 0
1 13 ASN QB 98 yes 100.0 100.0 0.749 0.749 0.000 7 0 no 0.000 0 0
1 14 LEU QB 100 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.014 0 0
1 14 LEU QD 6 no 100.0 99.5 6.297 6.326 0.029 22 11 no 0.000 0 0
1 16 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 37 no 100.0 96.6 1.053 1.089 0.037 14 9 no 0.191 0 0
1 17 LEU QD 21 yes 100.0 98.7 6.015 6.096 0.081 16 8 no 0.211 0 0
1 18 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 16 11 no 0.000 0 0
1 18 PRO QG 94 no 100.0 99.9 2.490 2.492 0.003 8 5 no 0.052 0 0
1 19 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 21 GLU QB 117 yes 100.0 97.4 0.255 0.262 0.007 5 2 no 0.075 0 0
1 21 GLU QG 91 no 100.0 91.1 5.682 6.237 0.555 8 4 no 0.000 0 0
1 22 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 22 LYS QD 139 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 22 LYS QE 133 yes 100.0 100.0 0.913 0.913 0.000 3 2 no 0.010 0 0
1 22 LYS QG 93 no 100.0 36.3 0.004 0.010 0.006 8 5 no 0.099 0 0
1 23 LEU QB 32 no 100.0 100.0 0.097 0.097 0.000 14 6 no 0.000 0 0
1 23 LEU QD 4 yes 100.0 99.7 11.486 11.519 0.033 23 8 no 0.173 0 0
1 24 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 GLU QB 124 no 100.0 100.0 0.012 0.012 0.000 4 1 no 0.000 0 0
1 25 GLU QG 123 no 100.0 100.0 0.072 0.072 0.000 4 1 no 0.269 0 0
1 26 LYS QB 68 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 26 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 27 GLU QB 36 no 100.0 100.0 1.137 1.137 0.000 14 8 no 0.002 0 0
1 27 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 28 LYS QB 59 no 100.0 100.0 0.618 0.618 0.000 12 6 no 0.011 0 0
1 28 LYS QD 126 no 100.0 100.0 0.112 0.112 0.000 4 3 no 0.000 0 0
1 28 LYS QE 79 yes 100.0 100.0 1.869 1.869 0.000 9 5 no 0.000 0 0
1 28 LYS QG 61 no 100.0 23.1 2.512 10.850 8.339 12 7 yes 2.880 1 1
1 29 GLU QB 115 yes 100.0 100.0 0.772 0.772 0.000 5 0 no 0.009 0 0
1 29 GLU QG 84 no 100.0 100.0 0.022 0.022 0.000 8 2 no 0.000 0 0
1 30 LEU QB 24 no 100.0 100.0 1.484 1.484 0.000 15 5 no 0.002 0 0
1 30 LEU QD 1 no 100.0 100.0 2.165 2.165 0.000 34 13 no 0.000 0 0
1 31 CYS QB 55 yes 100.0 100.0 0.115 0.115 0.000 12 4 no 0.000 0 0
1 32 GLN QB 58 no 100.0 100.0 0.370 0.370 0.000 12 5 no 0.000 0 0
1 32 GLN QG 60 yes 100.0 100.0 0.695 0.695 0.000 12 7 no 0.000 0 0
1 33 VAL QG 40 no 100.0 100.0 8.034 8.034 0.000 13 3 no 0.002 0 0
1 34 VAL QG 14 no 100.0 90.1 0.452 0.502 0.050 17 5 no 0.221 0 0
1 35 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 35 ARG QD 76 no 100.0 100.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 35 ARG QG 111 no 100.0 100.0 0.012 0.012 0.000 6 4 no 0.000 0 0
1 36 LEU QB 25 no 100.0 100.0 0.047 0.047 0.000 15 6 no 0.218 0 0
1 36 LEU QD 31 yes 100.0 100.0 0.227 0.227 0.000 14 6 no 0.000 0 0
1 37 VAL QG 49 no 100.0 99.7 3.637 3.647 0.010 12 3 no 0.088 0 0
1 38 PRO QB 86 no 100.0 95.1 0.047 0.049 0.002 8 3 no 0.049 0 0
1 38 PRO QD 10 no 100.0 33.9 0.359 1.059 0.700 19 13 no 0.052 0 0
1 38 PRO QG 33 no 100.0 100.0 0.898 0.898 0.000 14 7 no 0.000 0 0
1 39 GLY QA 43 yes 100.0 100.0 1.713 1.713 0.000 13 7 no 0.009 0 0
1 41 TYR QB 7 no 100.0 99.9 0.419 0.419 0.000 21 4 no 0.022 0 0
1 42 LEU QB 30 no 100.0 100.0 1.226 1.226 0.000 14 6 no 0.000 0 0
1 42 LEU QD 9 yes 100.0 77.0 6.187 8.038 1.851 20 14 no 0.010 0 0
1 43 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 TYR QB 39 yes 100.0 33.6 16.005 47.664 31.659 13 3 yes 5.071 1 2
1 45 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 45 LYS QD 35 yes 100.0 100.0 1.434 1.434 0.000 14 8 no 0.000 0 0
1 45 LYS QE 63 no 100.0 100.0 0.000 0.000 0.000 12 9 no 0.000 0 0
1 45 LYS QG 45 yes 100.0 96.8 0.194 0.200 0.006 13 9 no 0.080 0 0
1 46 SER QB 121 no 100.0 82.7 0.007 0.009 0.001 4 0 no 0.035 0 0
1 48 LEU QB 29 no 100.0 100.0 1.324 1.324 0.000 14 4 no 0.000 0 0
1 48 LEU QD 13 no 100.0 99.0 2.183 2.206 0.023 17 5 no 0.151 0 0
1 49 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 49 LEU QD 57 no 100.0 100.0 6.967 6.967 0.000 12 5 no 0.009 0 0
1 50 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 51 GLU QG 103 no 100.0 100.0 1.175 1.175 0.000 7 4 no 0.005 0 0
1 52 CYS QB 18 yes 100.0 100.0 1.763 1.763 0.000 16 5 no 0.000 0 0
1 53 HIS QB 114 no 100.0 98.8 0.036 0.036 0.000 5 0 no 0.190 0 0
1 54 LYS QB 71 yes 100.0 65.3 1.170 1.792 0.621 10 3 no 0.321 0 0
1 54 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 54 LYS QE 102 yes 100.0 100.0 2.065 2.065 0.000 7 4 no 0.000 0 0
1 54 LYS QG 89 yes 100.0 97.2 1.346 1.385 0.039 8 4 no 0.007 0 0
1 55 GLN QB 82 no 100.0 99.8 0.097 0.097 0.000 8 1 no 0.312 0 0
1 55 GLN QG 110 yes 100.0 100.0 0.156 0.156 0.000 6 3 no 0.000 0 0
1 56 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 57 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 LEU QB 15 yes 100.0 50.6 1.589 3.138 1.549 17 6 no 0.000 0 0
1 58 LEU QD 34 no 100.0 100.0 0.957 0.957 0.000 14 8 no 0.005 0 0
1 59 ARG QB 20 yes 100.0 100.0 0.161 0.161 0.000 16 6 no 0.000 0 0
1 59 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 59 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 60 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 60 LEU QD 2 no 100.0 55.3 9.864 17.842 7.978 28 12 yes 1.321 2 2
1 62 GLN QB 48 no 100.0 100.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 62 GLN QG 109 no 100.0 100.0 0.340 0.340 0.000 6 2 no 0.000 0 0
1 64 ARG QB 51 no 100.0 100.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 64 ARG QD 74 yes 100.0 38.0 5.262 13.849 8.586 10 5 yes 2.930 1 1
1 64 ARG QG 56 no 100.0 80.1 1.076 1.343 0.267 12 5 yes 0.517 0 1
1 66 LEU QB 64 no 100.0 99.7 0.034 0.034 0.000 11 2 no 0.009 0 0
1 66 LEU QD 88 no 100.0 100.0 1.677 1.677 0.000 8 4 no 0.000 0 0
1 67 ILE QG 46 no 100.0 99.5 0.050 0.050 0.000 12 0 no 0.223 0 0
1 68 LYS QB 66 yes 100.0 24.2 11.438 47.345 35.908 11 3 yes 4.085 2 2
1 68 LYS QD 108 yes 100.0 5.8 4.103 70.161 66.058 6 2 yes 8.076 1 2
1 68 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 LYS QG 120 yes 100.0 17.2 5.352 31.180 25.828 5 4 yes 4.494 1 1
1 69 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 70 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 71 VAL QG 28 no 100.0 99.8 5.970 5.983 0.013 14 2 no 0.094 0 0
1 72 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LYS QB 26 no 100.0 10.4 3.662 35.160 31.498 15 7 yes 4.750 1 1
1 73 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 LYS QE 96 no 100.0 98.9 0.403 0.407 0.004 8 8 no 0.054 0 0
1 73 LYS QG 12 no 100.0 98.9 0.913 0.923 0.010 18 11 no 0.091 0 0
1 75 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 76 LYS QB 62 no 100.0 99.9 0.558 0.559 0.001 12 8 no 0.029 0 0
1 76 LYS QE 125 no 100.0 100.0 0.530 0.530 0.000 4 3 no 0.002 0 0
1 76 LYS QG 72 no 100.0 100.0 0.018 0.018 0.000 10 4 no 0.133 0 0
1 77 ILE QG 50 no 100.0 48.5 0.863 1.779 0.916 12 4 no 0.033 0 0
1 78 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 79 ASP QB 80 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 80 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 81 LEU QB 3 no 100.0 100.0 0.001 0.001 0.000 24 8 no 0.036 0 0
1 81 LEU QD 8 yes 100.0 100.0 9.303 9.303 0.000 20 6 no 0.000 0 0
1 82 ILE QG 27 yes 100.0 95.4 1.431 1.500 0.069 14 2 no 0.000 0 0
1 83 ARG QB 87 yes 100.0 95.6 0.916 0.958 0.042 8 4 no 0.205 0 0
1 83 ARG QD 75 yes 100.0 62.0 4.195 6.761 2.566 10 6 no 0.001 0 0
1 83 ARG QG 78 no 100.0 100.0 0.409 0.409 0.000 9 4 no 0.205 0 0
1 84 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 84 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 85 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 TYR QB 5 no 100.0 3.6 0.085 2.395 2.310 22 7 no 0.009 0 0
1 87 ILE QG 38 no 100.0 100.0 0.001 0.001 0.000 13 1 no 0.000 0 0
1 89 LYS QB 85 no 100.0 99.8 0.510 0.511 0.001 8 3 no 0.027 0 0
1 89 LYS QE 116 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 89 LYS QG 99 no 100.0 99.9 0.426 0.427 0.000 7 2 no 0.018 0 0
stop_
save_
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