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 |
|
|
424433 |
2fws   |
7009 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fws
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_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 0.281
_Stereo_assign_list.Total_e_high_states 541.550
_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 2 SER QB 129 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 3 LYS QB 13 no 100.0 100.0 2.744 2.744 0.001 21 8 no 0.080 0 0
1 3 LYS QD 111 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.054 0 0
1 3 LYS QE 114 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.084 0 0
1 3 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ILE QG 93 no 100.0 100.0 1.365 1.365 0.000 5 0 no 0.013 0 0
1 5 PHE QB 60 no 100.0 99.9 1.912 1.913 0.001 9 3 no 0.106 0 0
1 6 PHE QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 7 GLU QG 88 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.066 0 0
1 8 GLN QB 20 no 100.0 99.8 0.858 0.860 0.001 16 4 no 0.103 0 0
1 8 GLN QE 90 no 100.0 99.4 0.825 0.831 0.005 6 4 no 0.229 0 0
1 8 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 9 GLY QA 92 no 100.0 100.0 0.663 0.663 0.000 5 0 no 0.000 0 0
1 11 TYR QB 22 no 100.0 100.0 0.875 0.875 0.000 16 8 no 0.000 0 0
1 12 GLN QB 29 no 100.0 99.9 1.263 1.265 0.002 14 0 no 0.067 0 0
1 13 CYS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 6 no 100.0 99.9 11.444 11.450 0.007 35 12 no 0.115 0 0
1 15 GLU QB 30 no 100.0 99.5 2.897 2.912 0.014 14 2 no 0.162 0 0
1 15 GLU QG 32 no 100.0 99.4 1.355 1.364 0.009 13 0 no 0.166 0 0
1 16 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QD 113 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.078 0 0
1 17 CYS QB 125 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
1 18 GLY QA 124 no 100.0 100.0 0.436 0.436 0.000 2 0 no 0.000 0 0
1 20 VAL QG 10 no 100.0 100.0 26.702 26.703 0.001 29 9 no 0.087 0 0
1 22 LEU QB 47 no 100.0 99.9 0.806 0.808 0.001 11 4 no 0.069 0 0
1 22 LEU QD 1 no 100.0 100.0 36.013 36.023 0.010 49 16 no 0.123 0 0
1 24 ILE QG 33 no 100.0 100.0 0.938 0.938 0.000 13 2 no 0.025 0 0
1 25 ILE QG 16 no 100.0 99.9 1.829 1.830 0.001 17 4 no 0.066 0 0
1 26 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 107 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.199 0 0
1 26 ARG QG 106 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 27 ARG QB 44 no 100.0 100.0 1.476 1.476 0.001 11 0 no 0.055 0 0
1 27 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 30 ASP QB 131 no 0.0 0.0 0.000 0.001 0.001 2 2 no 0.099 0 0
1 31 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 LEU QD 21 no 100.0 99.9 5.397 5.402 0.005 16 8 no 0.123 0 0
1 33 ASN QB 87 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.079 0 0
1 35 VAL QG 14 no 100.0 100.0 17.704 17.704 0.000 18 4 no 0.037 0 0
1 36 PHE QB 50 no 100.0 100.0 0.798 0.798 0.000 10 1 no 0.000 0 0
1 37 VAL QG 3 no 100.0 100.0 41.358 41.361 0.002 42 13 no 0.089 0 0
1 39 PHE QB 18 no 100.0 100.0 2.954 2.954 0.000 17 6 no 0.050 0 0
1 40 ARG QB 67 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.120 0 0
1 40 ARG QG 81 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 42 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.041 0 0
1 43 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.028 0 0
1 44 GLY QA 59 no 100.0 99.9 0.887 0.888 0.001 9 2 no 0.085 0 0
1 47 ASN QD 51 no 100.0 99.7 2.554 2.561 0.007 10 2 no 0.134 0 0
1 49 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASP QB 25 no 100.0 99.7 1.761 1.766 0.005 15 2 no 0.126 0 0
1 52 TYR QB 40 no 100.0 92.8 0.186 0.201 0.015 12 3 no 0.147 0 0
1 53 GLU QB 36 no 95.0 99.8 0.033 0.033 0.000 13 4 no 0.039 0 0
1 54 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLU QB 72 no 100.0 100.0 0.728 0.728 0.000 7 0 no 0.040 0 0
1 56 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLY QA 66 no 100.0 99.6 1.287 1.292 0.005 8 0 no 0.087 0 0
1 59 VAL QG 8 no 100.0 100.0 22.667 22.669 0.002 32 8 no 0.068 0 0
1 60 VAL QG 11 no 100.0 100.0 18.015 18.015 0.000 26 2 no 0.028 0 0
1 61 PHE QB 35 no 100.0 99.8 1.145 1.147 0.002 13 4 no 0.089 0 0
1 62 LYS QB 53 no 100.0 100.0 1.377 1.377 0.000 10 4 no 0.003 0 0
1 62 LYS QD 52 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.109 0 0
1 62 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 63 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 63 PRO QD 31 no 100.0 99.3 0.776 0.782 0.006 14 8 no 0.109 0 0
1 65 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLN QB 39 no 100.0 100.0 2.690 2.691 0.001 12 0 no 0.054 0 0
1 67 GLN QE 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 68 LYS QB 27 no 100.0 100.0 1.880 1.880 0.000 15 6 no 0.073 0 0
1 68 LYS QD 100 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.158 0 0
1 68 LYS QE 28 no 100.0 99.8 0.342 0.342 0.001 15 8 no 0.045 0 0
1 68 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 69 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 70 ILE QG 55 no 100.0 100.0 0.620 0.620 0.000 9 0 no 0.011 0 0
1 71 ARG QB 38 no 100.0 100.0 1.801 1.801 0.000 12 0 no 0.035 0 0
1 71 ARG QG 19 no 100.0 99.7 0.913 0.916 0.003 16 0 no 0.175 0 0
1 72 VAL QG 5 no 100.0 100.0 27.429 27.438 0.009 40 11 no 0.100 0 0
1 73 GLY QA 26 no 100.0 99.9 2.130 2.133 0.003 15 4 no 0.117 0 0
1 74 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ILE QG 24 no 100.0 100.0 2.457 2.458 0.001 15 0 no 0.051 0 0
1 77 ASP QB 58 no 100.0 99.9 4.798 4.802 0.004 9 1 no 0.114 0 0
1 79 ILE QG 57 no 100.0 99.8 3.595 3.601 0.006 9 1 no 0.122 0 0
1 80 PHE QB 71 no 100.0 99.6 2.001 2.008 0.007 7 0 no 0.118 0 0
1 81 GLU QG 64 no 40.0 97.3 0.035 0.036 0.001 8 0 no 0.074 0 0
1 82 GLU QB 94 no 100.0 99.7 0.965 0.968 0.003 5 1 no 0.094 0 0
1 82 GLU QG 45 no 100.0 99.8 2.669 2.674 0.005 11 1 no 0.119 0 0
1 83 ASP QB 77 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 85 ASN QB 73 no 100.0 99.9 0.648 0.649 0.000 7 1 no 0.084 0 0
1 85 ASN QD 68 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.090 0 0
1 86 PHE QB 56 no 100.0 99.9 2.329 2.331 0.002 9 1 no 0.085 0 0
1 86 PHE QD 17 no 100.0 100.0 69.863 69.871 0.007 17 5 no 0.107 0 0
1 86 PHE QE 43 no 100.0 100.0 26.431 26.434 0.003 12 4 no 0.098 0 0
1 87 LEU QB 15 no 100.0 100.0 1.025 1.025 0.000 17 4 no 0.053 0 0
1 87 LEU QD 9 no 100.0 100.0 29.540 29.544 0.005 31 9 no 0.086 0 0
1 88 VAL QG 7 no 100.0 100.0 30.509 30.509 0.000 34 11 no 0.019 0 0
1 89 HIS QB 76 no 100.0 100.0 0.308 0.308 0.000 6 0 no 0.012 0 0
1 90 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.050 0 0
1 90 LEU QD 4 no 100.0 100.0 36.804 36.814 0.009 41 16 no 0.144 0 0
1 91 SER QB 110 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.067 0 0
1 92 ASN QB 42 no 100.0 99.9 2.079 2.081 0.002 12 4 no 0.094 0 0
1 92 ASN QD 95 no 100.0 99.2 0.552 0.556 0.005 5 2 no 0.082 0 0
1 93 VAL QG 49 no 100.0 99.9 6.878 6.882 0.003 10 1 no 0.082 0 0
1 94 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 VAL QG 23 no 100.0 100.0 9.444 9.446 0.003 15 0 no 0.120 0 0
1 98 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 105 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 LEU QD 41 no 90.0 96.4 0.053 0.055 0.002 12 4 no 0.186 0 0
1 106 GLU QB 120 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 110 VAL QG 12 no 100.0 99.9 25.716 25.729 0.013 21 4 no 0.134 0 0
1 113 LEU QB 62 no 100.0 100.0 1.214 1.214 0.000 9 4 no 0.007 0 0
1 113 LEU QD 61 no 100.0 99.9 0.648 0.649 0.001 9 4 no 0.037 0 0
1 115 CYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 116 LEU QB 74 no 95.0 99.4 0.333 0.335 0.002 7 5 no 0.117 0 0
1 116 LEU QD 37 no 35.0 90.0 0.005 0.005 0.001 13 7 no 0.050 0 0
1 117 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.080 0 0
1 118 SER QB 97 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.124 0 0
1 119 PRO QB 118 no 65.0 96.7 0.157 0.162 0.005 2 0 no 0.123 0 0
1 120 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 124 VAL QG 2 no 100.0 100.0 24.338 24.346 0.007 44 14 no 0.096 0 0
1 126 ILE QG 46 no 100.0 99.9 2.927 2.930 0.003 11 2 no 0.128 0 0
1 127 PHE QB 34 no 100.0 99.9 1.115 1.116 0.001 13 4 no 0.078 0 0
1 128 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 130 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 131 HIS QB 63 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.136 0 0
1 133 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
stop_
save_
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