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 |
|
|
402760 |
1wfu   |
10006 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_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 0.095
_Stereo_assign_list.Total_e_high_states 346.572
_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 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 95 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.092 0 0
1 15 PRO QG 129 no 100.0 100.0 0.283 0.283 0.000 2 0 no 0.000 0 0
1 16 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.031 0 0
1 18 LYS QB 71 no 100.0 100.0 2.075 2.075 0.000 10 3 no 0.038 0 0
1 18 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 19 PRO QB 46 no 100.0 100.0 1.510 1.510 0.000 16 8 no 0.029 0 0
1 19 PRO QD 12 no 100.0 100.0 2.480 2.481 0.000 24 14 no 0.039 0 0
1 19 PRO QG 45 no 100.0 100.0 1.223 1.223 0.000 16 7 no 0.012 0 0
1 20 HIS QB 86 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.118 0 0
1 21 PRO QB 75 no 100.0 100.0 2.691 2.691 0.000 10 8 no 0.019 0 0
1 21 PRO QD 47 no 100.0 100.0 3.673 3.673 0.000 16 10 no 0.030 0 0
1 21 PRO QG 87 no 100.0 99.7 0.898 0.901 0.003 7 5 no 0.118 0 0
1 22 PRO QB 10 no 100.0 100.0 5.221 5.221 0.000 25 16 no 0.021 0 0
1 22 PRO QD 23 no 100.0 100.0 3.131 3.131 0.000 20 11 no 0.025 0 0
1 22 PRO QG 52 no 100.0 100.0 3.512 3.512 0.000 15 11 no 0.061 0 0
1 23 VAL QG 17 no 100.0 100.0 21.890 21.892 0.001 22 3 no 0.051 0 0
1 24 VAL QG 16 no 100.0 100.0 19.187 19.188 0.001 23 7 no 0.054 0 0
1 25 GLY QA 44 no 100.0 100.0 2.186 2.186 0.000 16 7 no 0.050 0 0
1 26 LYS QB 22 no 100.0 100.0 2.512 2.513 0.000 20 7 no 0.038 0 0
1 26 LYS QG 37 no 100.0 100.0 0.765 0.765 0.000 16 1 no 0.035 0 0
1 27 VAL QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 HIS QB 14 no 100.0 100.0 3.161 3.161 0.000 23 2 no 0.047 0 0
1 30 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 SER QB 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 32 ILE QG 55 no 100.0 100.0 1.239 1.239 0.000 14 3 no 0.026 0 0
1 33 GLU QB 11 no 100.0 99.8 3.144 3.149 0.005 24 9 no 0.188 0 0
1 33 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.078 0 0
1 34 LEU QB 21 no 100.0 100.0 3.392 3.392 0.000 21 7 no 0.015 0 0
1 34 LEU QD 1 no 100.0 100.0 36.776 36.781 0.005 55 27 no 0.118 0 0
1 35 TYR QB 29 no 100.0 100.0 1.330 1.330 0.001 18 6 no 0.053 0 0
1 36 TRP QB 49 no 100.0 99.9 3.128 3.129 0.002 15 5 no 0.081 0 0
1 37 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LEU QB 81 no 100.0 99.9 2.027 2.030 0.003 8 0 no 0.106 0 0
1 38 LEU QD 61 no 95.0 0.0 0.000 0.007 0.007 12 0 no 0.166 0 0
1 39 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 40 GLN QB 110 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 40 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 42 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 44 ARG QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 45 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 PRO QB 98 no 100.0 100.0 1.671 1.672 0.000 6 2 no 0.030 0 0
1 48 GLN QB 57 no 100.0 100.0 1.671 1.671 0.000 13 2 no 0.060 0 0
1 48 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 51 TRP QB 64 no 100.0 100.0 1.964 1.964 0.000 11 0 no 0.023 0 0
1 52 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.046 0 0
1 53 ARG QB 60 no 100.0 100.0 1.014 1.014 0.000 12 0 no 0.008 0 0
1 53 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 53 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 54 PHE QB 28 no 100.0 100.0 3.456 3.456 0.000 18 2 no 0.059 0 0
1 55 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.047 0 0
1 57 GLU QB 19 no 100.0 99.9 2.580 2.582 0.002 21 5 no 0.138 0 0
1 57 GLU QG 91 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 58 GLU QB 25 no 100.0 99.9 3.890 3.892 0.002 19 0 no 0.118 0 0
1 59 GLU QB 79 no 100.0 100.0 1.394 1.394 0.000 8 0 no 0.019 0 0
1 59 GLU QG 38 no 100.0 100.0 2.287 2.287 0.000 16 2 no 0.006 0 0
1 60 ASP QB 34 no 100.0 100.0 2.177 2.177 0.000 17 6 no 0.028 0 0
1 61 PRO QB 117 no 100.0 100.0 0.224 0.224 0.000 3 0 no 0.000 0 0
1 61 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 62 LYS QB 103 no 100.0 99.9 0.739 0.740 0.000 4 0 no 0.090 0 0
1 62 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 MET QB 50 no 100.0 100.0 0.527 0.527 0.000 15 6 no 0.000 0 0
1 63 MET QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 64 HIS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 66 TYR QB 58 no 100.0 100.0 1.598 1.599 0.000 13 3 no 0.025 0 0
1 67 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 62 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.122 0 0
1 69 ILE QG 41 no 100.0 100.0 1.090 1.090 0.000 16 4 no 0.005 0 0
1 70 TYR QB 15 no 100.0 100.0 1.559 1.559 0.000 23 3 no 0.038 0 0
1 72 GLY QA 76 no 100.0 100.0 0.674 0.674 0.000 9 0 no 0.015 0 0
1 73 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 ARG QB 33 no 100.0 100.0 3.118 3.118 0.001 17 6 no 0.075 0 0
1 76 ARG QD 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 76 ARG QG 70 no 100.0 100.0 2.001 2.001 0.000 10 2 no 0.040 0 0
1 77 HIS QB 39 no 100.0 100.0 3.941 3.941 0.000 16 3 no 0.035 0 0
1 78 VAL QG 54 no 100.0 0.0 0.000 0.006 0.006 14 2 no 0.188 0 0
1 79 VAL QG 5 no 100.0 100.0 14.975 14.977 0.003 32 7 no 0.117 0 0
1 80 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 80 GLU QG 65 no 100.0 100.0 1.144 1.144 0.000 10 0 no 0.021 0 0
1 82 LEU QB 40 no 100.0 100.0 2.797 2.797 0.000 16 4 no 0.035 0 0
1 82 LEU QD 2 no 100.0 100.0 17.380 17.380 0.000 46 15 no 0.028 0 0
1 83 GLU QB 59 no 100.0 100.0 1.977 1.977 0.000 13 5 no 0.000 0 0
1 83 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 84 PRO QB 18 no 100.0 99.9 4.643 4.647 0.003 22 9 no 0.173 0 0
1 84 PRO QD 51 no 100.0 100.0 1.464 1.464 0.000 15 8 no 0.000 0 0
1 85 ARG QB 68 no 100.0 100.0 3.876 3.876 0.000 10 1 no 0.025 0 0
1 85 ARG QG 83 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.140 0 0
1 87 LEU QB 31 no 100.0 100.0 2.700 2.700 0.000 17 2 no 0.000 0 0
1 87 LEU QD 56 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.139 0 0
1 88 TYR QB 26 no 100.0 99.8 1.400 1.402 0.003 19 6 no 0.067 0 0
1 89 LYS QB 30 no 100.0 100.0 5.220 5.220 0.000 17 1 no 0.018 0 0
1 89 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QG 48 no 100.0 100.0 1.499 1.500 0.001 15 2 no 0.069 0 0
1 90 PHE QB 35 no 100.0 100.0 1.061 1.061 0.000 17 9 no 0.019 0 0
1 91 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 91 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.048 0 0
1 91 ARG QG 78 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.103 0 0
1 92 LEU QB 9 no 100.0 100.0 3.323 3.324 0.001 27 15 no 0.110 0 0
1 92 LEU QD 6 no 90.0 0.0 0.000 0.000 0.000 30 16 no 0.038 0 0
1 93 LYS QB 53 no 100.0 99.9 1.870 1.871 0.001 14 2 no 0.116 0 0
1 93 LYS QE 27 no 100.0 100.0 1.793 1.793 0.000 19 8 no 0.032 0 0
1 93 LYS QG 72 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.162 0 0
1 94 VAL QG 3 no 100.0 100.0 43.779 43.780 0.001 41 16 no 0.065 0 0
1 96 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.026 0 0
1 97 PRO QB 133 no 100.0 100.0 1.818 1.818 0.000 1 0 no 0.000 0 0
1 97 PRO QD 69 no 100.0 100.0 1.929 1.929 0.000 10 2 no 0.012 0 0
1 97 PRO QG 99 no 100.0 100.0 1.630 1.630 0.000 4 0 no 0.019 0 0
1 99 GLY QA 118 no 100.0 100.0 0.646 0.646 0.000 2 0 no 0.000 0 0
1 100 GLU QB 13 no 100.0 100.0 2.786 2.787 0.001 23 2 no 0.052 0 0
1 101 TYR QB 20 no 100.0 100.0 1.607 1.607 0.000 21 6 no 0.036 0 0
1 102 GLU QB 32 no 100.0 100.0 3.261 3.261 0.000 17 5 no 0.057 0 0
1 102 GLU QG 42 no 100.0 100.0 1.474 1.475 0.000 16 5 no 0.042 0 0
1 103 TYR QB 82 no 100.0 100.0 2.263 2.263 0.000 8 2 no 0.057 0 0
1 104 SER QB 24 no 100.0 100.0 4.735 4.736 0.000 20 12 no 0.042 0 0
1 105 PRO QB 116 no 100.0 99.8 1.056 1.059 0.003 4 2 no 0.104 0 0
1 105 PRO QD 36 no 100.0 100.0 2.661 2.661 0.000 17 10 no 0.026 0 0
1 106 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 107 VAL QG 7 no 100.0 100.0 19.086 19.086 0.000 29 19 no 0.021 0 0
1 108 SER QB 8 no 100.0 100.0 1.945 1.945 0.000 27 9 no 0.018 0 0
1 109 VAL QG 4 no 100.0 100.0 23.670 23.673 0.004 35 9 no 0.091 0 0
1 113 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 114 GLU QB 115 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.025 0 0
1 114 GLU QG 114 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.318 0 0
stop_
save_
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