NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
656104 |
7bv9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7bv9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.125
_Stereo_assign_list.Total_e_high_states 50.276
_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 7 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 10 ARG QB 129 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 11 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 13 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 16 ARG QB 127 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 17 GLN QE 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 LEU QD 21 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.082 0 0
1 21 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 LEU QD 20 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.104 0 0
1 23 PRO QB 46 no 100.0 100.0 2.434 2.436 0.001 7 0 no 0.041 0 0
1 23 PRO QD 3 no 100.0 99.2 1.691 1.705 0.014 25 8 no 0.156 0 0
1 26 LEU QD 8 no 100.0 0.0 0.000 0.005 0.005 18 4 no 0.095 0 0
1 27 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ASN QD 40 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.098 0 0
1 29 GLN QE 9 no 100.0 98.6 0.393 0.399 0.006 17 4 no 0.103 0 0
1 29 GLN QG 14 no 100.0 99.8 2.422 2.426 0.004 16 2 no 0.066 0 0
1 30 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 32 ASN QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 33 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 34 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 36 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 36 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QG 120 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0
1 37 LYS QG 28 no 100.0 0.0 0.000 0.013 0.013 12 4 no 0.179 0 0
1 38 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.040 0 0
1 39 TYR QB 63 no 100.0 99.9 0.845 0.845 0.000 5 0 no 0.033 0 0
1 40 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 41 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
1 42 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 44 PRO QD 89 no 100.0 100.0 0.525 0.525 0.000 3 0 no 0.000 0 0
1 45 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 46 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 47 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QG 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.115 0 0
1 48 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.038 0 0
1 49 GLU QB 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.045 0 0
1 49 GLU QG 17 no 0.0 0.0 0.000 0.000 0.000 14 0 no 0.024 0 0
1 50 LEU QD 16 no 0.0 0.0 0.000 0.000 0.000 14 0 no 0.042 0 0
1 51 VAL QG 1 no 100.0 0.0 0.000 0.003 0.003 26 4 no 0.050 0 0
1 53 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 27 no 100.0 99.9 0.608 0.609 0.000 12 2 no 0.049 0 0
1 55 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 56 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.039 0 0
1 57 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QB 15 no 100.0 100.0 2.798 2.799 0.001 15 1 no 0.051 0 0
1 62 GLN QE 64 no 100.0 100.0 1.078 1.078 0.000 5 2 no 0.043 0 0
1 62 GLN QG 7 no 100.0 99.8 1.279 1.281 0.003 21 1 no 0.064 0 0
1 63 LEU QD 52 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.071 0 0
1 65 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 66 CYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 38 no 85.0 0.0 0.000 0.005 0.005 8 0 no 0.167 0 0
1 69 SER QB 26 no 100.0 99.8 2.053 2.058 0.005 12 0 no 0.130 0 0
1 73 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 73 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 73 ARG QG 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 76 VAL QG 31 no 5.0 0.0 0.000 0.001 0.001 10 0 no 0.060 0 0
1 77 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QD 11 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.064 0 0
1 78 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 78 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 79 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QD 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 80 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QD 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.078 0 0
1 80 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 82 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 25 no 0.0 0.0 0.000 0.001 0.001 12 0 no 0.063 0 0
1 84 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 91 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 93 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 95 CYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 99 ILE QG 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 100 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 105 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 107 ARG QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 108 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ARG QG 97 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 109 LYS QB 33 no 0.0 0.0 0.000 0.001 0.001 10 8 no 0.117 0 0
1 109 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.052 0 0
1 110 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.020 0 0
1 111 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.062 0 0
1 112 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 114 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 115 VAL QG 5 no 100.0 0.0 0.000 0.002 0.002 24 8 no 0.125 0 0
1 116 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 116 LEU QD 2 no 100.0 100.0 13.120 13.123 0.003 25 2 no 0.095 0 0
1 117 HIS QB 37 no 100.0 100.0 1.615 1.615 0.000 8 0 no 0.000 0 0
1 119 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 121 TYR QB 19 no 100.0 100.0 3.494 3.494 0.001 14 4 no 0.036 0 0
1 122 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 124 GLN QE 29 no 100.0 99.9 1.457 1.457 0.001 11 2 no 0.038 0 0
1 124 GLN QG 13 no 100.0 100.0 3.396 3.396 0.000 16 2 no 0.044 0 0
1 125 ASN QB 18 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.118 0 0
1 125 ASN QD 86 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.118 0 0
1 126 PHE QB 45 no 100.0 96.3 0.177 0.184 0.007 7 0 no 0.128 0 0
1 129 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 130 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 131 LYS QB 44 no 100.0 99.9 0.966 0.967 0.001 7 0 no 0.054 0 0
1 131 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.013 0 0
1 132 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 132 GLU QG 32 no 100.0 100.0 1.566 1.566 0.000 10 4 no 0.022 0 0
1 134 GLU QB 23 no 100.0 100.0 1.726 1.727 0.001 12 0 no 0.072 0 0
1 136 ASN QD 22 no 100.0 99.9 1.490 1.491 0.001 13 4 no 0.042 0 0
1 138 ILE QG 67 no 100.0 100.0 2.055 2.055 0.000 4 0 no 0.002 0 0
1 142 MET QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 143 CYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 147 ARG QG 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 148 ARG QB 94 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
1 149 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 151 ARG QG 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 155 MET QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 156 PRO QD 34 no 100.0 100.0 2.963 2.964 0.001 8 0 no 0.068 0 0
1 161 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 1:34:45 PM GMT (wattos1)