NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638427 |
6k2i   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k2i
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 20
_Stereo_assign_list.Total_e_low_states 0.343
_Stereo_assign_list.Total_e_high_states 92.286
_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 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QD 26 no 95.0 97.8 1.075 1.099 0.024 12 0 no 0.381 0 0
1 4 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.071 0 0
1 4 GLN QG 53 no 100.0 99.9 2.257 2.259 0.003 9 2 no 0.150 0 0
1 5 LEU QB 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.166 0 0
1 5 LEU QD 10 no 95.0 99.9 1.388 1.389 0.001 19 5 no 0.137 0 0
1 6 VAL QG 12 no 100.0 100.0 13.430 13.432 0.002 17 2 no 0.102 0 0
1 7 GLU QB 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0
1 7 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 GLY QA 48 no 60.0 100.0 0.426 0.426 0.000 10 5 no 0.040 0 0
1 11 GLY QA 56 no 90.0 59.1 0.014 0.024 0.010 9 6 no 0.172 0 0
1 12 LEU QB 21 no 100.0 77.3 0.618 0.800 0.182 15 7 no 0.492 0 0
1 12 LEU QD 8 no 100.0 99.5 0.777 0.781 0.004 20 5 no 0.190 0 0
1 14 GLN QB 47 no 100.0 99.9 1.449 1.450 0.001 10 4 no 0.095 0 0
1 14 GLN QE 50 no 100.0 99.8 0.492 0.493 0.001 10 7 no 0.101 0 0
1 14 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 GLY QA 85 no 60.0 100.0 0.126 0.126 0.000 5 1 no 0.000 0 0
1 17 GLY QA 55 no 100.0 99.8 0.232 0.232 0.001 9 4 no 0.086 0 0
1 18 SER QB 25 no 95.0 99.9 0.877 0.877 0.001 13 5 no 0.094 0 0
1 19 LEU QB 34 no 100.0 100.0 2.204 2.204 0.000 12 6 no 0.019 0 0
1 19 LEU QD 33 no 100.0 100.0 1.400 1.400 0.000 12 6 no 0.039 0 0
1 20 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QG 18 no 100.0 100.0 0.668 0.668 0.000 15 3 no 0.000 0 0
1 21 LEU QB 44 no 100.0 95.3 0.117 0.123 0.006 10 3 no 0.144 0 0
1 21 LEU QD 20 no 100.0 100.0 0.852 0.852 0.000 15 7 no 0.013 0 0
1 22 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 36 no 100.0 100.0 5.253 5.253 0.000 11 0 no 0.000 0 0
1 26 SER QB 81 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.150 0 0
1 28 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 SER QB 100 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.187 0 0
1 33 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ASN QD 129 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.208 0 0
1 35 MET QB 31 no 65.0 100.0 0.539 0.539 0.000 12 5 no 0.016 0 0
1 35 MET QG 79 no 20.0 100.0 0.097 0.097 0.000 6 2 no 0.000 0 0
1 36 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 37 TRP QB 27 no 5.0 9.0 0.000 0.001 0.001 12 1 no 0.096 0 0
1 38 PHE QB 24 no 100.0 100.0 0.795 0.795 0.000 14 7 no 0.000 0 0
1 39 ARG QB 39 no 100.0 100.0 0.702 0.702 0.000 11 2 no 0.000 0 0
1 39 ARG QD 99 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.238 0 0
1 39 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 GLN QE 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 40 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 PRO QB 106 no 100.0 100.0 0.158 0.158 0.000 4 1 no 0.000 0 0
1 42 PRO QD 51 no 100.0 100.0 0.346 0.346 0.000 9 0 no 0.031 0 0
1 43 GLY QA 63 no 100.0 100.0 0.540 0.541 0.000 8 4 no 0.013 0 0
1 44 LYS QB 41 no 100.0 99.0 0.168 0.170 0.002 11 5 no 0.104 0 0
1 44 LYS QD 66 no 100.0 100.0 0.358 0.358 0.000 7 4 no 0.000 0 0
1 44 LYS QE 46 no 100.0 99.1 0.116 0.117 0.001 10 4 no 0.071 0 0
1 44 LYS QG 32 no 100.0 99.9 0.474 0.475 0.001 12 6 no 0.093 0 0
1 45 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QB 60 no 100.0 100.0 0.426 0.426 0.000 8 1 no 0.024 0 0
1 46 ARG QG 43 no 100.0 100.0 1.858 1.858 0.000 10 2 no 0.000 0 0
1 47 GLU QB 38 no 100.0 100.0 0.669 0.669 0.000 11 2 no 0.000 0 0
1 47 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.092 0 0
1 49 VAL QG 14 no 100.0 100.0 3.769 3.769 0.000 16 4 no 0.000 0 0
1 52 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 TYR QB 65 no 100.0 100.0 3.210 3.212 0.002 7 2 no 0.112 0 0
1 63 ASP QB 96 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.116 0 0
1 64 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 VAL QG 1 no 100.0 100.0 1.971 1.971 0.000 24 6 no 0.007 0 0
1 66 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 66 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 68 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 69 PHE QB 30 no 100.0 99.8 2.086 2.090 0.004 12 5 no 0.172 0 0
1 71 ILE QG 35 no 100.0 99.7 0.613 0.615 0.002 11 0 no 0.080 0 0
1 73 ARG QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 74 ASP QB 69 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.249 0 0
1 75 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QB 40 no 100.0 99.5 0.708 0.712 0.004 11 4 no 0.124 0 0
1 77 LYS QD 37 no 100.0 99.7 1.821 1.825 0.005 11 2 no 0.169 0 0
1 77 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 VAL QG 4 no 100.0 100.0 4.022 4.023 0.001 23 4 no 0.095 0 0
1 81 TYR QB 74 no 100.0 99.3 0.653 0.658 0.004 6 1 no 0.220 0 0
1 82 LEU QB 15 no 100.0 100.0 0.312 0.312 0.000 16 6 no 0.000 0 0
1 82 LEU QD 2 no 100.0 100.0 5.686 5.686 0.000 24 7 no 0.000 0 0
1 83 GLN QB 54 no 100.0 95.8 0.029 0.030 0.001 9 3 no 0.107 0 0
1 83 GLN QE 11 no 100.0 100.0 0.119 0.119 0.000 19 8 no 0.000 0 0
1 83 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 MET QB 29 no 100.0 100.0 1.256 1.256 0.000 12 3 no 0.019 0 0
1 84 MET QG 9 no 100.0 100.0 1.197 1.197 0.001 19 5 no 0.070 0 0
1 85 ASN QB 28 no 100.0 99.3 1.202 1.210 0.008 12 2 no 0.245 0 0
1 86 SER QB 49 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.214 0 0
1 87 LEU QB 45 no 100.0 100.0 0.524 0.524 0.000 10 4 no 0.000 0 0
1 87 LEU QD 3 no 100.0 99.9 3.498 3.501 0.002 24 8 no 0.141 0 0
1 88 LYS QB 19 no 75.0 99.7 0.708 0.710 0.002 15 6 no 0.132 0 0
1 88 LYS QD 77 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.162 0 0
1 88 LYS QG 136 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.077 0 0
1 89 PRO QB 52 no 100.0 100.0 2.200 2.200 0.000 9 1 no 0.091 0 0
1 89 PRO QD 17 no 100.0 99.8 2.859 2.863 0.004 16 8 no 0.192 0 0
1 89 PRO QG 57 no 75.0 100.0 0.070 0.070 0.000 8 0 no 0.000 0 0
1 90 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QG 115 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.154 0 0
1 91 ASP QB 59 no 95.0 99.8 0.217 0.217 0.001 8 1 no 0.082 0 0
1 94 VAL QG 5 no 100.0 100.0 2.707 2.708 0.000 22 7 no 0.054 0 0
1 95 TYR QB 22 no 95.0 94.0 0.078 0.083 0.005 14 5 no 0.091 0 0
1 96 LEU QB 42 no 100.0 99.8 0.317 0.318 0.001 11 6 no 0.063 0 0
1 96 LEU QD 16 no 80.0 100.0 0.749 0.749 0.000 16 8 no 0.046 0 0
1 97 CYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ARG QD 68 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.104 0 0
1 103 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 107 TRP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 110 PRO QB 84 no 100.0 99.9 0.416 0.416 0.000 5 0 no 0.052 0 0
1 110 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 110 PRO QG 112 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.161 0 0
1 111 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.066 0 0
1 113 TRP QB 61 no 100.0 100.0 0.098 0.098 0.000 8 2 no 0.000 0 0
1 115 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLN QG 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 116 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 118 GLN QB 64 no 100.0 100.0 1.009 1.010 0.000 7 2 no 0.075 0 0
1 118 GLN QE 13 no 25.0 98.3 0.050 0.051 0.001 17 4 no 0.089 0 0
1 118 GLN QG 140 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 119 VAL QG 6 no 100.0 100.0 3.004 3.005 0.000 22 8 no 0.061 0 0
1 121 VAL QG 7 no 100.0 100.0 2.580 2.580 0.000 20 5 no 0.000 0 0
1 122 SER QB 62 no 25.0 95.0 0.050 0.052 0.003 8 4 no 0.103 0 0
1 123 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LEU QB 75 no 100.0 99.6 0.360 0.362 0.002 6 2 no 0.092 0 0
1 124 LEU QD 23 no 60.0 99.7 0.893 0.896 0.003 14 6 no 0.173 0 0
1 125 GLU QG 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 7:03:27 AM GMT (wattos1)