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 |
|
|
562609 |
2lwf   |
18624 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.707
_Stereo_assign_list.Total_e_high_states 239.420
_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 5 VAL QG 119 no 35.0 99.2 0.111 0.112 0.001 2 1 no 0.133 0 0
1 7 SER QB 51 no 65.0 99.4 0.377 0.379 0.002 14 1 no 0.091 0 0
1 8 LEU QB 21 no 90.0 98.9 0.237 0.239 0.003 24 12 no 0.081 0 0
1 8 LEU QD 3 no 100.0 99.9 4.514 4.517 0.003 48 18 no 0.086 0 0
1 10 GLU QB 69 no 100.0 100.0 1.042 1.042 0.000 10 2 no 0.039 0 0
1 10 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLU QB 101 no 100.0 100.0 1.377 1.377 0.000 4 1 no 0.014 0 0
1 12 GLU QG 118 no 95.0 99.9 0.881 0.882 0.001 2 1 no 0.119 0 0
1 13 LEU QB 14 no 100.0 100.0 1.291 1.291 0.000 27 14 no 0.054 0 0
1 13 LEU QD 5 no 100.0 100.0 1.958 1.959 0.001 43 21 no 0.082 0 0
1 14 LEU QB 22 no 100.0 100.0 1.145 1.145 0.000 24 18 no 0.024 0 0
1 14 LEU QD 12 no 100.0 100.0 16.099 16.099 0.000 27 10 no 0.037 0 0
1 15 PRO QB 19 no 80.0 100.0 0.014 0.014 0.000 24 11 no 0.000 0 0
1 15 PRO QD 27 no 100.0 100.0 1.754 1.754 0.000 21 12 no 0.008 0 0
1 15 PRO QG 39 no 100.0 100.0 3.074 3.075 0.001 19 15 no 0.061 0 0
1 16 ILE QG 6 no 100.0 100.0 1.985 1.985 0.000 37 13 no 0.075 0 0
1 18 GLU QB 24 no 35.0 98.5 0.001 0.001 0.000 22 10 no 0.015 0 0
1 18 GLU QG 44 no 45.0 100.0 0.405 0.405 0.000 17 10 no 0.029 0 0
1 20 ASP QB 50 no 100.0 99.9 0.243 0.243 0.000 14 0 no 0.064 0 0
1 21 SER QB 128 no 80.0 100.0 0.517 0.517 0.000 1 0 no 0.000 0 0
1 22 ILE QG 20 no 100.0 99.7 0.765 0.768 0.003 24 12 no 0.061 0 0
1 23 PRO QB 18 no 100.0 100.0 2.498 2.499 0.001 24 9 no 0.050 0 0
1 23 PRO QD 9 no 100.0 100.0 1.662 1.662 0.000 29 13 no 0.034 0 0
1 23 PRO QG 48 no 100.0 100.0 0.739 0.739 0.000 16 11 no 0.037 0 0
1 24 SER QB 23 no 100.0 99.9 0.963 0.964 0.001 23 9 no 0.075 0 0
1 26 SER QB 78 no 95.0 100.0 0.714 0.714 0.000 9 5 no 0.031 0 0
1 27 GLY QA 29 no 100.0 100.0 0.595 0.595 0.000 20 3 no 0.000 0 0
1 28 VAL QG 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 TYR QB 37 no 100.0 100.0 0.737 0.737 0.000 19 7 no 0.047 0 0
1 29 TYR QD 80 yes 100.0 99.7 35.838 35.938 0.101 8 3 no 0.019 0 0
1 29 TYR QE 92 yes 100.0 100.0 3.300 3.300 0.000 6 3 no 0.016 0 0
1 31 VAL QG 109 no 100.0 100.0 1.496 1.496 0.000 3 2 no 0.040 0 0
1 32 TYR QB 15 no 100.0 100.0 2.262 2.263 0.001 26 8 no 0.075 0 0
1 32 TYR QD 99 no 90.0 90.4 14.997 16.594 1.597 4 0 yes 3.567 6 8
1 32 TYR QE 100 no 90.0 90.9 10.501 11.552 1.052 4 1 yes 2.479 4 8
1 33 ASP QB 45 no 5.0 96.6 0.013 0.013 0.000 16 2 no 0.050 0 0
1 34 LYS QB 95 no 100.0 98.6 0.131 0.133 0.002 5 0 no 0.174 0 0
1 34 LYS QD 140 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 LYS QG 76 no 70.0 98.9 0.211 0.213 0.002 9 3 no 0.114 0 0
1 36 ASP QB 82 no 60.0 100.0 0.072 0.072 0.000 7 1 no 0.000 0 0
1 38 LEU QB 60 no 30.0 59.1 0.000 0.000 0.000 13 6 no 0.058 0 0
1 38 LEU QD 1 no 100.0 100.0 28.835 28.836 0.000 62 15 no 0.045 0 0
1 39 GLN QB 126 no 65.0 100.0 0.074 0.074 0.000 1 0 no 0.000 0 0
1 39 GLN QE 53 no 90.0 99.9 0.315 0.315 0.000 14 4 no 0.052 0 0
1 40 PHE QB 75 no 100.0 100.0 2.487 2.488 0.000 9 3 no 0.058 0 0
1 40 PHE QD 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 VAL QG 2 no 100.0 100.0 19.104 19.107 0.003 54 14 no 0.086 0 0
1 42 GLY QA 59 no 100.0 100.0 0.277 0.277 0.000 13 6 no 0.000 0 0
1 43 ILE QG 25 no 100.0 100.0 2.067 2.067 0.001 21 5 no 0.039 0 0
1 44 SER QB 58 no 60.0 100.0 0.062 0.062 0.000 13 4 no 0.020 0 0
1 45 ARG QB 66 no 5.0 98.3 0.003 0.003 0.000 12 9 no 0.031 0 0
1 45 ARG QG 65 no 5.0 18.3 0.000 0.000 0.000 12 5 no 0.002 0 0
1 46 ASN QB 57 no 70.0 99.9 0.213 0.213 0.000 13 4 no 0.050 0 0
1 46 ASN QD 32 no 100.0 99.3 0.838 0.843 0.006 20 7 no 0.157 0 0
1 47 ILE QG 42 no 100.0 100.0 0.299 0.299 0.000 17 6 no 0.006 0 0
1 50 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 VAL QG 13 no 100.0 100.0 6.553 6.554 0.001 27 11 no 0.086 0 0
1 52 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 HIS QB 46 no 100.0 99.6 0.086 0.087 0.000 16 3 no 0.042 0 0
1 55 LEU QB 105 no 100.0 100.0 1.220 1.220 0.000 3 0 no 0.016 0 0
1 55 LEU QD 7 no 100.0 100.0 8.734 8.735 0.001 34 18 no 0.045 0 0
1 56 LYS QB 94 no 100.0 99.7 0.547 0.548 0.002 6 4 no 0.132 0 0
1 56 LYS QD 137 no 5.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 56 LYS QG 56 no 100.0 100.0 0.676 0.676 0.000 13 2 no 0.000 0 0
1 57 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 58 VAL QG 4 no 90.0 99.9 1.873 1.875 0.002 44 7 no 0.131 0 0
1 59 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 59 PRO QD 26 no 100.0 100.0 2.841 2.841 0.001 21 7 no 0.061 0 0
1 59 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 60 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 61 LEU QB 117 no 100.0 100.0 0.810 0.810 0.000 2 1 no 0.000 0 0
1 61 LEU QD 38 no 100.0 100.0 4.375 4.375 0.000 19 13 no 0.038 0 0
1 62 CYS QB 33 no 100.0 99.9 2.736 2.738 0.001 20 11 no 0.084 0 0
1 63 GLY QA 64 no 30.0 98.3 0.017 0.017 0.000 12 3 no 0.070 0 0
1 64 SER QB 8 no 100.0 99.5 0.258 0.259 0.001 33 15 no 0.071 0 0
1 65 VAL QG 85 no 100.0 100.0 7.122 7.122 0.000 7 3 no 0.048 0 0
1 66 LYS QB 77 no 90.0 59.0 0.939 1.591 0.652 9 4 yes 2.770 2 2
1 67 VAL QG 41 no 100.0 100.0 1.114 1.114 0.000 17 6 no 0.019 0 0
1 68 GLY QA 36 no 100.0 100.0 0.364 0.364 0.000 19 7 no 0.019 0 0
1 69 ILE QG 63 no 45.0 99.9 0.088 0.088 0.000 12 2 no 0.039 0 0
1 70 VAL QG 71 no 100.0 100.0 3.811 3.812 0.001 10 5 no 0.133 0 0
1 71 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 71 GLU QG 96 no 100.0 100.0 0.504 0.504 0.000 5 1 no 0.023 0 0
1 72 GLU QB 70 no 85.0 99.3 0.036 0.036 0.000 10 4 no 0.060 0 0
1 73 PRO QB 103 no 5.0 97.7 0.002 0.002 0.000 4 3 no 0.030 0 0
1 73 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 74 ASP QB 52 no 15.0 94.8 0.012 0.013 0.001 14 2 no 0.040 0 0
1 75 LYS QD 134 no 5.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 77 VAL QG 86 no 85.0 100.0 2.995 2.996 0.001 7 4 no 0.063 0 0
1 78 LEU QB 30 no 100.0 100.0 0.114 0.114 0.000 20 5 no 0.017 0 0
1 78 LEU QD 108 no 100.0 100.0 1.180 1.180 0.000 3 2 no 0.039 0 0
1 80 GLN QB 84 no 90.0 100.0 0.012 0.012 0.000 7 3 no 0.000 0 0
1 80 GLN QE 61 no 65.0 98.7 0.129 0.131 0.002 13 7 no 0.065 0 0
1 80 GLN QG 35 no 70.0 100.0 0.303 0.303 0.000 19 6 no 0.031 0 0
1 82 TRP QB 11 no 100.0 98.6 0.012 0.013 0.000 27 7 no 0.034 0 0
1 83 LYS QB 83 no 50.0 79.7 0.007 0.009 0.002 7 2 no 0.132 0 0
1 83 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 83 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 83 LYS QG 16 no 60.0 97.8 0.096 0.098 0.002 24 3 no 0.125 0 0
1 84 LEU QB 116 no 100.0 100.0 0.643 0.643 0.000 2 1 no 0.000 0 0
1 84 LEU QD 102 no 15.0 100.0 0.258 0.259 0.000 4 3 no 0.031 0 0
1 85 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 86 ILE QG 17 no 100.0 99.9 0.344 0.344 0.000 24 6 no 0.041 0 0
1 87 GLU QB 47 no 100.0 99.6 0.767 0.770 0.003 16 9 no 0.180 0 0
1 87 GLU QG 10 no 100.0 98.1 0.280 0.286 0.005 28 11 no 0.180 0 0
1 88 GLU QB 110 no 25.0 84.7 0.005 0.006 0.001 3 3 no 0.100 0 0
1 88 GLU QG 49 no 85.0 91.8 0.028 0.031 0.003 15 5 no 0.115 0 0
1 89 HIS QB 34 no 95.0 95.8 0.162 0.170 0.007 19 6 no 0.124 0 0
1 90 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 91 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 91 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 91 LYS QG 55 no 40.0 99.7 0.007 0.007 0.000 13 2 no 0.014 0 0
1 92 VAL QG 40 no 100.0 99.4 0.820 0.825 0.005 17 6 no 0.162 0 0
1 94 GLY QA 72 no 85.0 96.2 0.008 0.008 0.000 9 0 no 0.078 0 0
1 95 LYS QB 28 no 100.0 100.0 1.173 1.174 0.000 20 0 no 0.020 0 0
1 95 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 VAL QG 114 no 40.0 100.0 0.079 0.079 0.000 2 1 no 0.015 0 0
1 98 PRO QB 74 no 100.0 99.9 0.954 0.955 0.001 9 2 no 0.055 0 0
1 98 PRO QG 81 no 95.0 100.0 0.645 0.645 0.000 8 5 no 0.037 0 0
1 99 GLY QA 88 no 100.0 99.7 1.255 1.258 0.003 6 0 no 0.115 0 0
1 100 ASN QB 67 no 80.0 97.2 0.060 0.062 0.002 11 4 no 0.084 0 0
1 100 ASN QD 31 no 55.0 94.9 0.026 0.027 0.001 20 6 no 0.086 0 0
1 101 LYS QB 106 no 100.0 100.0 1.221 1.221 0.000 3 1 no 0.000 0 0
1 101 LYS QD 113 no 85.0 99.9 1.901 1.902 0.001 2 0 no 0.099 0 0
1 101 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 103 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ASN QB 93 no 20.0 99.8 0.002 0.002 0.000 6 4 no 0.008 0 0
1 104 ASN QD 97 no 70.0 100.0 0.042 0.042 0.000 5 3 no 0.000 0 0
1 105 ASN QB 43 no 80.0 99.8 0.433 0.434 0.001 17 8 no 0.087 0 0
1 105 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 107 PHE QB 54 no 75.0 99.0 0.068 0.069 0.001 13 2 no 0.083 0 0
1 107 PHE QD 104 yes 90.0 93.1 2.946 3.163 0.217 3 0 yes 1.391 2 3
1 108 VAL QG 90 no 100.0 100.0 2.789 2.789 0.000 6 2 no 0.048 0 0
1 109 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 109 LYS QE 107 no 5.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 110 VAL QG 130 no 30.0 96.2 0.001 0.001 0.000 1 1 no 0.026 0 0
1 112 LEU QB 68 no 10.0 100.0 0.005 0.005 0.000 10 2 no 0.000 0 0
1 112 LEU QD 73 no 75.0 99.3 0.126 0.127 0.001 9 2 no 0.069 0 0
1 115 HIS QB 111 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.017 0 0
stop_
save_
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