NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
542618 |
2lsl   |
18435 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 168
_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 0.414
_Stereo_assign_list.Total_e_high_states 145.203
_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 8 SER QB 107 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.094 0 0
1 9 VAL QG 48 no 100.0 100.0 4.022 4.024 0.002 10 4 no 0.094 0 0
1 10 SER QB 56 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.069 0 0
1 11 ILE QG 55 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.084 0 0
1 12 ASP QB 81 no 100.0 100.0 4.000 4.002 0.001 7 3 no 0.067 0 0
1 13 VAL QG 17 no 100.0 99.8 3.156 3.164 0.007 16 6 no 0.109 0 0
1 14 GLU QB 80 no 100.0 99.4 0.400 0.402 0.002 7 3 no 0.099 0 0
1 14 GLU QG 34 no 100.0 99.6 0.675 0.677 0.002 12 8 no 0.087 0 0
1 15 ILE QG 145 no 100.0 99.8 0.397 0.397 0.001 3 0 no 0.071 0 0
1 16 LYS QB 74 no 10.0 57.9 0.003 0.006 0.002 7 0 no 0.167 0 0
1 17 GLN QB 129 no 5.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 17 GLN QG 119 no 100.0 0.0 0.000 0.002 0.002 5 3 no 0.096 0 0
1 18 ASN QB 39 no 100.0 100.0 2.068 2.069 0.001 11 4 no 0.056 0 0
1 18 ASN QD 59 no 55.0 98.7 0.032 0.033 0.000 8 2 no 0.038 0 0
1 19 CYS QB 15 no 100.0 98.7 1.538 1.559 0.021 16 3 no 0.199 0 0
1 20 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 LEU QD 7 no 100.0 99.9 7.990 8.002 0.012 18 8 no 0.151 0 0
1 21 ILE QG 92 no 70.0 99.4 0.068 0.069 0.000 6 0 no 0.046 0 0
1 22 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QG 127 no 90.0 100.0 0.597 0.597 0.000 4 0 no 0.014 0 0
1 23 ILE QG 102 no 100.0 99.5 1.409 1.416 0.007 6 3 no 0.120 0 0
1 24 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.055 0 0
1 25 ASN QB 24 no 100.0 100.0 0.882 0.882 0.000 13 1 no 0.029 0 0
1 25 ASN QD 38 no 100.0 100.0 1.345 1.346 0.000 11 3 no 0.053 0 0
1 27 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 PRO QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 28 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLN QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 41 no 100.0 99.9 0.455 0.455 0.001 11 5 no 0.054 0 0
1 31 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.021 0 0
1 32 LYS QB 30 no 90.0 99.9 0.071 0.071 0.000 13 8 no 0.030 0 0
1 32 LYS QD 72 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.054 0 0
1 32 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.009 0 0
1 32 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 GLU QB 20 no 100.0 99.8 1.642 1.646 0.004 14 0 no 0.072 0 0
1 34 GLU QG 3 no 100.0 99.8 1.996 2.000 0.004 21 5 no 0.100 0 0
1 35 VAL QG 5 no 100.0 98.4 1.967 1.998 0.031 19 5 no 0.262 0 0
1 36 VAL QG 14 no 100.0 99.9 5.270 5.274 0.004 16 3 no 0.111 0 0
1 37 LEU QB 33 no 100.0 99.3 0.238 0.240 0.002 12 4 no 0.090 0 0
1 37 LEU QD 47 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.097 0 0
1 39 VAL QG 1 no 100.0 99.9 2.932 2.934 0.002 26 3 no 0.118 0 0
1 40 ARG QB 126 no 5.0 38.8 0.003 0.008 0.005 4 0 no 0.297 0 0
1 40 ARG QD 115 no 95.0 38.1 0.001 0.004 0.002 5 0 no 0.203 0 0
1 41 HIS QB 114 no 80.0 100.0 0.020 0.020 0.000 5 0 no 0.000 0 0
1 42 LEU QB 51 no 100.0 99.8 0.796 0.798 0.002 9 2 no 0.075 0 0
1 42 LEU QD 28 no 80.0 99.7 0.085 0.085 0.000 13 6 no 0.036 0 0
1 43 GLY QA 162 no 100.0 100.0 0.010 0.010 0.000 2 1 no 0.122 0 0
1 44 TYR QB 13 no 100.0 100.0 0.419 0.419 0.000 16 1 no 0.031 0 0
1 45 GLU QB 158 no 35.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
1 46 PHE QB 31 no 100.0 100.0 3.442 3.442 0.000 12 0 no 0.000 0 0
1 47 TYR QB 148 no 100.0 100.0 1.750 1.750 0.000 3 2 no 0.058 0 0
1 48 CYS QB 67 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.071 0 0
1 49 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 TYR QB 54 no 100.0 99.9 2.155 2.156 0.001 8 0 no 0.088 0 0
1 51 ILE QG 73 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.032 0 0
1 52 ASP QB 125 no 100.0 99.9 0.293 0.293 0.000 4 0 no 0.047 0 0
1 53 GLU QB 106 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.127 0 0
1 54 ASN QB 70 no 100.0 0.0 0.000 0.004 0.004 8 8 no 0.127 0 0
1 54 ASN QD 90 no 100.0 100.0 2.452 2.453 0.000 6 0 no 0.063 0 0
1 55 SER QB 46 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.107 0 0
1 56 ASN QB 124 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 60 SER QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASN QB 118 no 80.0 99.0 0.266 0.269 0.003 5 3 no 0.101 0 0
1 62 LEU QB 69 no 100.0 99.8 1.842 1.847 0.004 8 5 no 0.101 0 0
1 62 LEU QD 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 ILE QG 113 no 100.0 98.9 0.385 0.389 0.004 5 0 no 0.096 0 0
1 64 GLN QB 89 no 100.0 99.0 1.025 1.035 0.010 6 0 no 0.160 0 0
1 65 GLN QB 156 no 90.0 98.9 0.006 0.006 0.000 2 0 no 0.202 0 0
1 66 ASP QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QB 135 no 80.0 100.0 0.895 0.895 0.000 4 2 no 0.047 0 0
1 69 PRO QG 168 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 70 GLN QB 112 no 90.0 97.5 0.019 0.020 0.000 5 0 no 0.089 0 0
1 70 GLN QE 32 no 100.0 99.9 5.980 5.984 0.004 12 3 no 0.097 0 0
1 70 GLN QG 123 no 100.0 92.3 0.175 0.190 0.015 4 0 no 0.243 0 0
1 71 LEU QB 98 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.086 0 0
1 71 LEU QD 66 no 100.0 99.9 3.849 3.853 0.004 8 4 no 0.097 0 0
1 72 ASN QB 166 no 50.0 100.0 0.046 0.046 0.000 1 0 no 0.000 0 0
1 73 ASP QB 101 no 100.0 99.6 1.655 1.661 0.006 6 3 no 0.152 0 0
1 74 LEU QB 83 no 70.0 97.3 0.158 0.163 0.004 7 4 no 0.176 0 0
1 74 LEU QD 100 no 55.0 99.9 1.278 1.279 0.001 6 3 no 0.090 0 0
1 75 LEU QB 147 no 95.0 99.1 0.277 0.279 0.002 3 1 no 0.223 0 0
1 75 LEU QD 94 no 70.0 99.5 0.558 0.560 0.003 6 1 no 0.127 0 0
1 76 LYS QB 143 no 45.0 100.0 0.022 0.022 0.000 3 0 no 0.000 0 0
1 77 GLU QB 93 no 100.0 95.5 0.102 0.107 0.005 6 1 no 0.148 0 0
1 77 GLU QG 111 no 100.0 0.5 0.000 0.006 0.006 5 0 no 0.357 0 0
1 78 GLY QA 36 no 80.0 90.8 0.014 0.015 0.001 11 2 no 0.070 0 0
1 79 GLN QB 18 no 100.0 100.0 0.870 0.870 0.000 15 3 no 0.039 0 0
1 79 GLN QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 MET QB 12 no 100.0 99.7 1.350 1.354 0.004 16 1 no 0.106 0 0
1 81 MET QG 146 no 100.0 100.0 2.728 2.728 0.000 3 1 no 0.050 0 0
1 83 ARG QB 61 no 100.0 100.0 0.874 0.875 0.000 8 3 no 0.058 0 0
1 83 ARG QD 60 no 100.0 99.7 1.522 1.526 0.005 8 3 no 0.120 0 0
1 83 ARG QG 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.061 0 0
1 84 PHE QB 8 no 95.0 100.0 0.028 0.028 0.000 17 3 no 0.000 0 0
1 85 GLN QB 65 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.093 0 0
1 85 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 86 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 87 SER QB 6 no 100.0 94.5 0.125 0.132 0.007 18 7 no 0.114 0 0
1 88 ASP QB 117 no 100.0 99.2 0.801 0.807 0.006 5 2 no 0.093 0 0
1 89 GLU QB 88 no 100.0 100.0 1.794 1.795 0.000 6 0 no 0.049 0 0
1 89 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 90 GLN QB 2 no 100.0 99.6 1.633 1.639 0.007 21 3 no 0.132 0 0
1 91 ARG QB 22 no 100.0 99.7 5.665 5.679 0.014 14 5 no 0.169 0 0
1 91 ARG QD 64 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.105 0 0
1 91 ARG QG 79 no 5.0 0.5 0.000 0.008 0.008 7 3 no 0.104 0 0
1 92 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 92 LEU QD 49 no 100.0 100.0 4.975 4.975 0.000 10 6 no 0.029 0 0
1 94 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 GLN QB 19 no 100.0 99.8 1.856 1.860 0.005 15 8 no 0.098 0 0
1 95 GLN QG 40 no 100.0 99.9 2.586 2.587 0.002 11 5 no 0.066 0 0
1 96 LYS QB 104 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.053 0 0
1 96 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 96 LYS QE 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.040 0 0
1 96 LYS QG 122 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 97 LEU QB 133 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.059 0 0
1 98 LEU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASN QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ASN QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ASN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.075 0 0
1 104 LYS QD 165 no 60.0 100.0 0.576 0.576 0.000 1 0 no 0.014 0 0
1 105 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 106 GLN QB 96 no 100.0 100.0 0.295 0.295 0.000 6 2 no 0.003 0 0
1 108 GLU QB 87 no 95.0 0.0 0.000 0.012 0.012 6 0 no 0.142 0 0
1 108 GLU QG 142 no 100.0 99.9 0.525 0.525 0.001 3 0 no 0.071 0 0
1 109 ILE QG 26 no 100.0 0.0 0.000 0.021 0.021 13 4 no 0.201 0 0
1 110 ARG QB 11 no 100.0 99.7 0.792 0.794 0.002 17 6 no 0.067 0 0
1 110 ARG QD 63 no 100.0 5.7 0.000 0.000 0.000 8 4 no 0.020 0 0
1 110 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 111 GLY QA 86 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.042 0 0
1 112 GLN QB 141 no 35.0 94.5 0.006 0.007 0.000 3 0 no 0.051 0 0
1 112 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 114 CYS QB 75 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 115 ASP QB 4 no 100.0 100.0 3.952 3.952 0.001 21 6 no 0.085 0 0
1 116 VAL QG 140 no 95.0 99.9 1.302 1.303 0.001 3 0 no 0.077 0 0
1 117 ILE QG 95 no 95.0 100.0 0.471 0.471 0.000 6 2 no 0.002 0 0
1 118 SER QB 108 no 0.0 0.0 0.000 0.005 0.005 5 0 no 0.084 0 0
1 120 ILE QG 99 no 100.0 99.2 0.114 0.115 0.001 6 3 no 0.047 0 0
1 121 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 121 PRO QD 137 no 100.0 100.0 2.332 2.332 0.000 4 4 no 0.000 0 0
1 122 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 122 GLU QG 25 no 100.0 0.0 0.000 0.012 0.012 13 3 no 0.093 0 0
1 123 ASP QB 78 no 100.0 100.0 1.711 1.711 0.000 7 3 no 0.021 0 0
1 124 GLU QB 50 no 100.0 100.0 0.001 0.001 0.000 9 1 no 0.047 0 0
1 124 GLU QG 23 no 100.0 99.9 2.926 2.929 0.002 14 7 no 0.086 0 0
1 125 GLU QB 43 no 100.0 100.0 4.021 4.022 0.001 11 7 no 0.054 0 0
1 125 GLU QG 52 no 85.0 100.0 0.214 0.214 0.000 9 4 no 0.007 0 0
1 126 LYS QB 16 no 100.0 99.6 5.127 5.145 0.018 16 6 no 0.140 0 0
1 126 LYS QD 103 no 100.0 94.9 0.311 0.328 0.017 6 4 no 0.161 0 0
1 126 LYS QE 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LYS QG 29 no 100.0 0.0 0.000 0.002 0.002 13 7 no 0.049 0 0
1 127 ASN QB 42 no 100.0 100.0 0.856 0.856 0.000 11 6 no 0.044 0 0
1 127 ASN QD 77 no 100.0 99.9 1.020 1.021 0.001 7 3 no 0.041 0 0
1 128 TYR QB 10 no 100.0 100.0 7.687 7.689 0.002 17 6 no 0.068 0 0
1 129 TRP QB 57 no 100.0 100.0 0.002 0.002 0.000 8 1 no 0.068 0 0
1 130 ASN QB 167 no 100.0 100.0 1.750 1.751 0.000 1 1 no 0.054 0 0
1 131 TYR QB 35 no 100.0 99.8 2.602 2.606 0.004 11 0 no 0.077 0 0
1 132 ILE QG 9 no 100.0 99.7 1.524 1.529 0.005 17 5 no 0.083 0 0
1 133 LYS QB 27 no 100.0 99.7 0.250 0.251 0.001 13 6 no 0.062 0 0
1 133 LYS QD 139 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 133 LYS QE 84 no 100.0 99.8 0.644 0.645 0.001 7 7 no 0.085 0 0
1 134 PHE QB 37 no 100.0 99.9 1.328 1.329 0.001 11 3 no 0.065 0 0
1 135 LYS QB 45 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.071 0 0
1 135 LYS QD 121 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.125 0 0
1 135 LYS QG 21 no 100.0 100.0 1.832 1.832 0.000 14 4 no 0.046 0 0
1 136 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 136 LYS QG 44 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.135 0 0
1 137 ASN QB 120 no 100.0 99.8 0.644 0.645 0.001 5 5 no 0.085 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 2:01:14 PM GMT (wattos1)