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 |
|
|
526799 |
2lf1   |
17311 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lf1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_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 30
_Stereo_assign_list.Total_e_low_states 0.006
_Stereo_assign_list.Total_e_high_states 211.887
_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 3 PHE QB 75 no 100.0 100.0 1.210 1.210 0.000 4 2 no 0.006 0 0
1 4 LEU QB 85 no 100.0 100.0 0.471 0.471 0.000 3 2 no 0.000 0 0
1 4 LEU QD 18 no 100.0 100.0 12.294 12.295 0.000 13 2 no 0.019 0 0
1 5 TRP QB 72 no 100.0 100.0 0.254 0.254 0.000 4 0 no 0.000 0 0
1 7 GLN QB 73 no 100.0 100.0 0.340 0.340 0.000 4 1 no 0.004 0 0
1 7 GLN QE 39 no 100.0 100.0 0.132 0.132 0.000 6 3 no 0.011 0 0
1 7 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 ASP QB 84 no 90.0 99.7 0.027 0.027 0.000 3 1 no 0.028 0 0
1 9 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 71 no 36.7 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 12 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QD 10 no 100.0 100.0 8.833 8.833 0.000 19 1 no 0.028 0 0
1 16 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 HIS QB 126 no 100.0 100.0 0.309 0.309 0.000 2 0 no 0.031 0 0
1 19 LEU QB 82 no 3.3 98.6 0.000 0.000 0.000 3 0 no 0.001 0 0
1 19 LEU QD 20 no 100.0 100.0 10.665 10.666 0.000 11 0 no 0.025 0 0
1 21 TRP QB 35 no 100.0 100.0 0.144 0.144 0.000 6 0 no 0.000 0 0
1 22 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 23 LEU QB 81 no 100.0 100.0 1.222 1.222 0.000 3 0 no 0.006 0 0
1 23 LEU QD 13 no 100.0 100.0 3.992 3.992 0.000 17 5 no 0.005 0 0
1 25 ASP QB 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.043 0 0
1 27 LEU QB 34 no 100.0 99.5 0.108 0.109 0.001 6 0 no 0.045 0 0
1 27 LEU QD 26 no 100.0 100.0 0.814 0.814 0.000 7 0 no 0.024 0 0
1 28 HIS QB 125 no 33.3 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 30 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QB 124 no 66.7 100.0 0.082 0.082 0.000 2 0 no 0.005 0 0
1 33 GLN QB 46 no 86.7 100.0 0.105 0.105 0.000 5 0 no 0.002 0 0
1 33 GLN QE 38 no 80.0 100.0 0.075 0.075 0.000 6 2 no 0.003 0 0
1 33 GLN QG 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 MET QB 123 no 6.7 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 41 VAL QG 5 no 100.0 100.0 11.993 11.993 0.000 23 2 no 0.010 0 0
1 42 GLY QA 138 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.003 0 0
1 43 ARG QB 80 no 66.7 100.0 0.444 0.444 0.000 3 0 no 0.024 0 0
1 44 ARG QB 79 no 100.0 100.0 2.166 2.166 0.000 3 0 no 0.017 0 0
1 44 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 GLU QB 67 no 23.3 99.9 0.137 0.137 0.000 4 0 no 0.031 0 0
1 48 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PHE QB 121 no 100.0 100.0 0.273 0.273 0.000 2 0 no 0.008 0 0
1 51 LYS QB 66 no 46.7 100.0 0.015 0.015 0.000 4 0 no 0.000 0 0
1 52 ARG QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QG 136 no 83.3 100.0 0.335 0.335 0.000 1 0 no 0.010 0 0
1 53 PRO QB 119 no 60.0 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0
1 54 LEU QB 118 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 54 LEU QD 15 no 100.0 100.0 3.684 3.684 0.000 15 1 no 0.011 0 0
1 55 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 57 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QD 140 no 86.7 100.0 0.809 0.809 0.000 1 1 no 0.011 0 0
1 59 ASN QB 78 no 100.0 100.0 0.350 0.350 0.000 3 0 no 0.010 0 0
1 59 ASN QD 17 no 100.0 100.0 0.276 0.276 0.000 13 0 no 0.012 0 0
1 60 VAL QG 12 no 100.0 100.0 11.647 11.647 0.000 17 1 no 0.008 0 0
1 61 VAL QG 4 no 100.0 100.0 11.882 11.882 0.000 24 4 no 0.014 0 0
1 62 LEU QB 64 no 93.3 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 62 LEU QD 1 no 100.0 100.0 7.569 7.569 0.000 36 6 no 0.020 0 0
1 64 HIS QB 63 no 70.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 65 GLN QB 115 no 100.0 100.0 1.097 1.097 0.000 2 0 no 0.000 0 0
1 65 GLN QE 45 no 93.3 100.0 0.479 0.479 0.000 5 0 no 0.004 0 0
1 65 GLN QG 114 no 16.7 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 66 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 67 ASP QB 112 no 36.7 99.1 0.004 0.004 0.000 2 0 no 0.030 0 0
1 68 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QB 33 no 100.0 100.0 0.077 0.077 0.000 6 0 no 0.016 0 0
1 69 GLN QE 23 no 93.3 100.0 0.791 0.791 0.000 9 0 no 0.013 0 0
1 71 GLN QE 77 no 10.0 100.0 0.004 0.004 0.000 3 0 no 0.005 0 0
1 74 VAL QG 19 no 100.0 100.0 3.658 3.658 0.000 11 0 no 0.012 0 0
1 75 VAL QG 6 no 100.0 100.0 17.606 17.607 0.000 21 2 no 0.011 0 0
1 76 VAL QG 11 no 100.0 100.0 7.387 7.387 0.000 18 3 no 0.022 0 0
1 77 HIS QB 32 no 100.0 100.0 0.120 0.120 0.000 6 0 no 0.000 0 0
1 78 ASP QB 31 no 100.0 100.0 0.138 0.138 0.000 6 0 no 0.000 0 0
1 82 VAL QG 3 no 100.0 100.0 3.500 3.500 0.000 26 6 no 0.022 0 0
1 83 PHE QB 22 no 100.0 100.0 0.941 0.942 0.000 9 0 no 0.045 0 0
1 85 TYR QB 61 no 100.0 100.0 0.118 0.118 0.000 4 0 no 0.000 0 0
1 87 LYS QB 76 no 100.0 100.0 0.285 0.285 0.000 3 0 no 0.009 0 0
1 88 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 88 GLN QE 60 no 80.0 100.0 0.325 0.325 0.000 4 0 no 0.002 0 0
1 89 HIS QB 109 no 100.0 100.0 1.002 1.002 0.000 2 0 no 0.000 0 0
1 90 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASP QB 59 no 36.7 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 92 GLN QB 107 no 76.7 100.0 0.059 0.059 0.000 2 0 no 0.000 0 0
1 92 GLN QE 106 no 60.0 100.0 0.058 0.058 0.000 2 0 no 0.001 0 0
1 93 GLU QB 58 no 100.0 100.0 0.249 0.249 0.000 4 0 no 0.000 0 0
1 94 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 95 VAL QG 21 no 100.0 100.0 9.010 9.010 0.000 9 0 no 0.008 0 0
1 101 GLN QB 30 no 100.0 100.0 0.604 0.604 0.000 6 0 no 0.001 0 0
1 101 GLN QE 135 no 3.3 90.9 0.000 0.000 0.000 1 0 no 0.004 0 0
1 102 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PHE QB 104 no 96.7 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 106 PHE QB 56 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 107 LYS QB 25 no 20.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 108 ASP QB 103 no 16.7 91.7 0.001 0.001 0.000 2 0 no 0.041 0 0
1 109 ASP QB 55 no 10.0 98.3 0.000 0.000 0.000 4 0 no 0.003 0 0
1 111 ASP QB 102 no 33.3 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 113 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QD 7 no 100.0 100.0 16.252 16.253 0.001 21 7 no 0.047 0 0
1 114 LEU QB 100 no 100.0 100.0 0.081 0.081 0.000 2 0 no 0.000 0 0
1 114 LEU QD 16 no 100.0 100.0 12.071 12.071 0.000 15 2 no 0.003 0 0
1 115 VAL QG 14 no 100.0 100.0 2.910 2.910 0.000 16 1 no 0.013 0 0
1 117 ARG QB 54 no 16.7 96.7 0.001 0.001 0.000 4 0 no 0.038 0 0
1 118 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QD 2 no 100.0 100.0 8.730 8.730 0.000 26 5 no 0.012 0 0
1 122 PHE QB 53 no 100.0 100.0 0.013 0.013 0.000 4 0 no 0.000 0 0
1 123 GLU QB 29 no 100.0 100.0 0.497 0.497 0.000 6 0 no 0.000 0 0
1 123 GLU QG 98 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 127 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 128 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 MET QG 83 no 90.0 100.0 0.017 0.017 0.000 3 1 no 0.003 0 0
1 130 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LEU QB 44 no 100.0 100.0 0.171 0.171 0.000 5 0 no 0.000 0 0
1 131 LEU QD 8 no 100.0 100.0 11.196 11.196 0.000 20 5 no 0.007 0 0
1 132 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 132 ASN QD 24 no 100.0 100.0 0.363 0.363 0.000 7 0 no 0.001 0 0
1 133 TRP QB 43 no 100.0 100.0 0.052 0.052 0.000 5 0 no 0.000 0 0
1 135 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 136 PHE QB 42 no 100.0 100.0 2.225 2.225 0.000 5 0 no 0.000 0 0
1 138 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 138 LYS QG 50 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 140 SER QB 41 no 100.0 100.0 0.338 0.338 0.000 5 0 no 0.000 0 0
1 141 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 145 GLU QG 48 no 100.0 100.0 1.003 1.003 0.000 4 0 no 0.016 0 0
1 146 ASP QB 40 no 100.0 100.0 0.488 0.488 0.000 5 0 no 0.004 0 0
1 148 ASN QB 93 no 30.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 148 ASN QD 27 no 100.0 100.0 0.613 0.613 0.000 7 2 no 0.001 0 0
1 149 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 151 LEU QB 37 no 96.7 100.0 0.007 0.007 0.000 6 2 no 0.000 0 0
1 151 LEU QD 9 no 100.0 100.0 12.634 12.634 0.000 20 8 no 0.010 0 0
1 153 HIS QB 91 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 155 TYR QB 90 no 40.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 GLU QB 89 no 100.0 100.0 0.083 0.083 0.000 2 0 no 0.000 0 0
1 156 GLU QG 130 no 83.3 100.0 0.194 0.194 0.000 1 0 no 0.001 0 0
1 158 TRP QB 88 no 100.0 100.0 0.281 0.281 0.000 2 0 no 0.000 0 0
1 159 GLN QB 28 no 100.0 100.0 0.835 0.835 0.000 6 0 no 0.006 0 0
1 159 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 161 LYS QB 47 no 100.0 100.0 0.470 0.470 0.000 4 0 no 0.000 0 0
1 161 LYS QG 129 no 60.0 100.0 0.125 0.125 0.000 1 0 no 0.001 0 0
stop_
save_
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