NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636562 |
6j2y   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6j2y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_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 0.101
_Stereo_assign_list.Total_e_high_states 277.151
_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 1 MET QB 124 no 5.0 99.7 0.005 0.005 0.000 10 5 no 0.011 0 0
1 1 MET QG 96 no 60.0 99.4 0.232 0.233 0.001 14 7 no 0.084 0 0
1 2 ILE QG 48 no 50.0 98.9 0.054 0.054 0.001 20 8 no 0.058 0 0
1 3 VAL QG 31 no 100.0 100.0 7.595 7.595 0.000 25 13 no 0.025 0 0
1 4 TYR QB 68 no 100.0 99.5 0.045 0.045 0.000 18 9 no 0.039 0 0
1 5 LYS QB 65 no 100.0 100.0 1.073 1.073 0.000 18 7 no 0.000 0 0
1 5 LYS QG 63 no 15.0 96.3 0.000 0.000 0.000 18 6 no 0.011 0 0
1 6 ASP QB 76 no 100.0 100.0 1.093 1.093 0.000 16 3 no 0.041 0 0
1 7 VAL QG 18 no 100.0 100.0 12.240 12.241 0.001 32 16 no 0.096 0 0
1 8 ILE QG 99 no 100.0 100.0 0.153 0.153 0.000 13 3 no 0.000 0 0
1 9 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 12 GLU QB 106 no 100.0 100.0 0.109 0.109 0.000 13 7 no 0.005 0 0
1 13 VAL QG 17 no 100.0 100.0 8.629 8.630 0.000 34 18 no 0.033 0 0
1 14 VAL QG 15 no 100.0 100.0 10.629 10.629 0.000 34 10 no 0.039 0 0
1 15 SER QB 134 no 50.0 100.0 0.195 0.195 0.000 8 3 no 0.019 0 0
1 16 ASP QB 20 no 40.0 97.0 0.036 0.037 0.001 31 11 no 0.084 0 0
1 18 LEU QB 95 no 100.0 99.9 0.192 0.192 0.000 14 7 no 0.030 0 0
1 18 LEU QD 49 no 100.0 100.0 6.614 6.615 0.001 20 10 no 0.068 0 0
1 19 LYS QB 118 no 100.0 99.9 1.968 1.970 0.003 12 9 no 0.092 0 0
1 20 ILE QG 71 no 10.0 97.1 0.007 0.007 0.000 17 3 no 0.063 0 0
1 22 PRO QB 55 no 95.0 99.7 0.096 0.096 0.000 19 9 no 0.067 0 0
1 22 PRO QG 130 no 100.0 98.9 0.089 0.090 0.001 9 5 no 0.076 0 0
1 23 VAL QG 2 no 100.0 100.0 5.456 5.457 0.000 59 19 no 0.040 0 0
1 24 MET QB 105 no 100.0 99.9 0.897 0.897 0.001 13 7 no 0.076 0 0
1 24 MET QG 46 no 25.0 99.9 0.179 0.180 0.000 21 12 no 0.051 0 0
1 27 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 28 GLU QB 123 no 100.0 100.0 0.142 0.142 0.000 10 5 no 0.000 0 0
1 28 GLU QG 139 no 100.0 100.0 0.124 0.124 0.000 7 3 no 0.018 0 0
1 29 GLU QG 127 no 100.0 100.0 4.402 4.403 0.001 10 7 no 0.092 0 0
1 30 VAL QG 3 no 100.0 99.9 1.479 1.481 0.002 57 37 no 0.092 0 0
1 31 PRO QB 47 no 100.0 99.3 0.104 0.105 0.001 21 14 no 0.068 0 0
1 31 PRO QD 27 no 100.0 100.0 3.081 3.081 0.000 26 20 no 0.042 0 0
1 31 PRO QG 60 no 100.0 100.0 2.678 2.678 0.001 19 14 no 0.076 0 0
1 32 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 33 LEU QB 73 no 100.0 100.0 0.038 0.038 0.000 17 9 no 0.000 0 0
1 33 LEU QD 1 no 100.0 100.0 12.761 12.762 0.001 64 46 no 0.068 0 0
1 34 PHE QB 84 no 100.0 100.0 0.000 0.000 0.000 15 2 no 0.030 0 0
1 35 GLU QB 66 no 95.0 99.9 1.088 1.089 0.001 18 8 no 0.077 0 0
1 36 VAL QG 23 no 100.0 99.5 0.123 0.124 0.001 28 16 no 0.072 0 0
1 37 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.052 0 0
1 40 MET QB 38 no 100.0 99.3 0.379 0.381 0.003 23 12 no 0.143 0 0
1 41 VAL QG 40 no 100.0 99.8 0.195 0.195 0.000 23 17 no 0.047 0 0
1 43 VAL QG 120 no 100.0 100.0 12.022 12.022 0.000 11 5 no 0.031 0 0
1 47 ASP QB 153 no 15.0 99.9 0.028 0.028 0.000 2 0 no 0.027 0 0
1 48 ILE QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ILE QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASN QD 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 PHE QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 GLN QB 62 no 100.0 99.8 0.643 0.644 0.001 18 6 no 0.075 0 0
1 71 LYS QB 72 no 100.0 100.0 0.397 0.397 0.000 17 8 no 0.053 0 0
1 71 LYS QG 35 no 40.0 96.2 0.081 0.084 0.003 23 3 no 0.110 0 0
1 73 ASN QD 137 no 10.0 100.0 0.009 0.009 0.000 7 2 no 0.000 0 0
1 74 ASN QB 59 no 100.0 100.0 0.782 0.782 0.000 19 12 no 0.043 0 0
1 74 ASN QD 41 no 100.0 99.8 1.847 1.850 0.003 22 14 no 0.143 0 0
1 75 VAL QG 7 no 100.0 100.0 22.399 22.401 0.002 48 27 no 0.072 0 0
1 76 SER QB 122 no 100.0 100.0 1.947 1.947 0.000 10 5 no 0.034 0 0
1 77 GLY QA 121 no 100.0 100.0 0.410 0.410 0.000 10 3 no 0.000 0 0
1 78 PRO QB 116 no 65.0 100.0 0.070 0.070 0.000 12 7 no 0.000 0 0
1 78 PRO QG 132 no 100.0 100.0 0.790 0.790 0.000 9 7 no 0.034 0 0
1 79 SER QB 141 no 10.0 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0
1 83 TYR QB 80 no 100.0 100.0 0.318 0.318 0.000 16 8 no 0.023 0 0
1 86 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 86 MET QG 75 no 80.0 99.8 0.354 0.354 0.001 17 11 no 0.058 0 0
1 87 PRO QB 125 no 65.0 99.6 0.064 0.064 0.000 10 6 no 0.049 0 0
1 87 PRO QD 58 no 80.0 100.0 0.057 0.057 0.000 19 12 no 0.008 0 0
1 89 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 90 SER QB 150 no 5.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 92 GLY QA 128 no 100.0 99.9 1.097 1.098 0.001 9 1 no 0.071 0 0
1 93 GLU QB 101 no 45.0 67.0 0.005 0.007 0.002 13 4 no 0.098 0 0
1 94 PHE QB 112 no 100.0 100.0 0.273 0.273 0.000 12 4 no 0.046 0 0
1 95 LYS QG 91 no 100.0 100.0 1.070 1.070 0.000 14 3 no 0.061 0 0
1 98 VAL QG 12 no 100.0 99.9 3.442 3.444 0.002 38 21 no 0.096 0 0
1 99 LYS QG 79 no 20.0 87.6 0.005 0.006 0.001 16 8 no 0.087 0 0
1 100 ASP QB 22 no 100.0 100.0 0.704 0.704 0.000 28 15 no 0.026 0 0
1 101 TYR QB 36 no 100.0 100.0 0.150 0.150 0.000 23 5 no 0.000 0 0
1 102 VAL QG 11 no 100.0 100.0 5.302 5.302 0.000 39 25 no 0.037 0 0
1 103 ARG QB 103 no 40.0 100.0 0.090 0.090 0.000 13 5 no 0.020 0 0
1 103 ARG QG 85 no 35.0 97.5 0.017 0.017 0.000 15 7 no 0.087 0 0
1 104 ASN QB 21 no 100.0 100.0 0.031 0.031 0.000 31 14 no 0.000 0 0
1 104 ASN QD 86 no 15.0 75.8 0.000 0.001 0.000 15 8 no 0.031 0 0
1 105 VAL QG 5 no 100.0 100.0 17.079 17.080 0.001 49 13 no 0.070 0 0
1 107 GLN QB 109 no 100.0 100.0 0.665 0.665 0.000 12 1 no 0.000 0 0
1 107 GLN QE 100 no 85.0 99.9 0.308 0.309 0.000 13 4 no 0.053 0 0
1 107 GLN QG 146 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 109 LEU QB 45 no 100.0 100.0 1.068 1.068 0.000 21 8 no 0.006 0 0
1 109 LEU QD 8 no 100.0 100.0 7.286 7.286 0.001 45 21 no 0.055 0 0
1 113 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 114 VAL QG 28 no 100.0 100.0 3.490 3.490 0.000 25 10 no 0.046 0 0
1 116 VAL QG 33 no 100.0 100.0 5.721 5.722 0.001 24 4 no 0.076 0 0
1 117 GLU QG 110 no 95.0 99.8 0.651 0.652 0.001 12 2 no 0.077 0 0
1 118 ASP QB 30 no 100.0 99.3 0.065 0.065 0.000 25 11 no 0.056 0 0
1 119 ILE QG 54 no 95.0 99.5 0.057 0.058 0.000 19 6 no 0.074 0 0
1 121 LYS QG 93 no 70.0 99.8 1.189 1.191 0.003 14 5 no 0.145 0 0
1 122 PHE QB 61 no 100.0 98.7 0.075 0.076 0.001 18 3 no 0.120 0 0
1 123 MET QB 83 no 100.0 100.0 0.020 0.020 0.000 16 12 no 0.000 0 0
1 123 MET QG 64 no 55.0 94.7 0.013 0.014 0.001 18 7 no 0.120 0 0
1 124 GLU QB 88 no 100.0 100.0 2.502 2.503 0.001 15 9 no 0.076 0 0
1 125 GLU QB 113 no 100.0 100.0 0.005 0.005 0.000 12 6 no 0.000 0 0
1 125 GLU QG 115 no 95.0 99.7 0.065 0.065 0.000 12 7 no 0.036 0 0
1 127 PRO QB 52 no 100.0 100.0 0.541 0.541 0.000 20 13 no 0.020 0 0
1 127 PRO QD 24 no 15.0 76.9 0.002 0.003 0.001 27 13 no 0.120 0 0
1 127 PRO QG 107 no 85.0 100.0 0.002 0.002 0.000 13 9 no 0.000 0 0
1 129 PHE QB 70 no 100.0 100.0 0.092 0.092 0.000 18 12 no 0.000 0 0
1 130 VAL QG 56 no 100.0 100.0 5.505 5.505 0.000 19 10 no 0.074 0 0
1 131 LYS QB 78 no 80.0 99.9 0.097 0.097 0.000 16 8 no 0.024 0 0
1 132 TRP QB 34 no 50.0 99.8 0.233 0.234 0.001 24 7 no 0.076 0 0
1 133 LEU QB 57 no 100.0 100.0 1.224 1.224 0.000 19 12 no 0.045 0 0
1 133 LEU QD 6 no 100.0 100.0 8.186 8.189 0.003 48 25 no 0.097 0 0
1 134 VAL QG 26 no 100.0 100.0 3.016 3.016 0.000 26 15 no 0.024 0 0
1 135 ASP QB 50 no 100.0 100.0 0.716 0.716 0.000 20 12 no 0.008 0 0
1 136 LYS QB 19 no 100.0 99.8 0.777 0.778 0.001 32 21 no 0.116 0 0
1 136 LYS QE 69 no 100.0 99.8 1.126 1.129 0.002 18 10 no 0.114 0 0
1 136 LYS QG 13 no 95.0 50.4 0.020 0.039 0.020 38 30 no 0.172 0 0
1 137 TYR QB 37 no 100.0 100.0 0.987 0.987 0.000 23 10 no 0.049 0 0
1 138 ASP QB 119 no 100.0 100.0 0.019 0.019 0.000 11 5 no 0.007 0 0
1 139 ASP QB 44 no 100.0 100.0 0.356 0.356 0.000 21 8 no 0.033 0 0
1 140 LEU QB 25 no 95.0 70.7 0.014 0.019 0.006 26 14 no 0.172 0 0
1 140 LEU QD 10 no 100.0 100.0 18.172 18.172 0.000 45 23 no 0.022 0 0
1 141 GLU QG 108 no 75.0 98.2 0.142 0.144 0.003 12 1 no 0.100 0 0
1 142 PHE QB 82 no 100.0 100.0 0.048 0.048 0.000 16 10 no 0.000 0 0
1 143 PHE QB 90 no 100.0 100.0 1.019 1.019 0.000 15 11 no 0.051 0 0
1 146 LYS QB 102 no 100.0 100.0 0.053 0.053 0.000 13 5 no 0.000 0 0
1 148 MET QB 39 no 100.0 100.0 0.391 0.392 0.000 23 16 no 0.032 0 0
1 148 MET QG 53 no 100.0 99.9 0.574 0.575 0.000 20 15 no 0.051 0 0
1 149 ASN QB 29 no 100.0 99.8 0.831 0.833 0.002 25 11 no 0.125 0 0
1 149 ASN QD 117 no 10.0 85.4 0.004 0.005 0.001 12 8 no 0.068 0 0
1 150 PRO QB 89 no 100.0 100.0 0.000 0.000 0.000 15 11 no 0.007 0 0
1 150 PRO QD 126 no 15.0 60.1 0.002 0.003 0.001 10 7 no 0.071 0 0
1 150 PRO QG 74 no 100.0 100.0 1.721 1.721 0.000 17 11 no 0.039 0 0
1 151 ASP QB 111 no 100.0 100.0 0.022 0.022 0.000 12 4 no 0.000 0 0
1 153 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 154 LEU QB 97 no 30.0 100.0 0.005 0.005 0.000 14 9 no 0.001 0 0
1 154 LEU QD 4 no 100.0 100.0 12.255 12.256 0.001 55 23 no 0.056 0 0
1 156 PHE QB 32 no 100.0 100.0 1.528 1.528 0.000 25 14 no 0.060 0 0
1 157 SER QB 42 no 65.0 96.4 0.065 0.067 0.002 21 3 no 0.113 0 0
1 159 TYR QB 136 no 100.0 99.1 0.045 0.045 0.000 7 2 no 0.040 0 0
1 162 GLY QA 154 no 10.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
1 164 HIS QB 140 no 100.0 100.0 0.052 0.052 0.000 6 1 no 0.000 0 0
1 165 CYS QB 129 no 75.0 100.0 0.222 0.222 0.000 9 4 no 0.026 0 0
1 166 PRO QB 81 no 90.0 94.0 0.001 0.001 0.000 16 10 no 0.116 0 0
1 166 PRO QD 149 no 25.0 97.7 0.005 0.005 0.000 3 1 no 0.041 0 0
1 166 PRO QG 104 no 95.0 60.3 0.000 0.000 0.000 13 6 no 0.029 0 0
1 168 PHE QB 98 no 100.0 99.6 0.072 0.072 0.000 14 11 no 0.056 0 0
1 169 VAL QG 9 no 100.0 100.0 18.419 18.420 0.001 45 23 no 0.070 0 0
1 170 TYR QB 94 no 100.0 99.9 1.271 1.272 0.001 14 7 no 0.057 0 0
1 171 VAL QG 16 no 100.0 100.0 6.846 6.847 0.001 34 16 no 0.061 0 0
1 172 LYS QB 67 no 100.0 99.9 0.983 0.984 0.001 18 9 no 0.076 0 0
1 174 GLY QA 51 no 100.0 100.0 0.000 0.000 0.000 20 13 no 0.000 0 0
1 177 VAL QG 14 no 100.0 100.0 3.464 3.464 0.000 34 4 no 0.000 0 0
1 178 VAL QG 77 no 100.0 100.0 6.842 6.843 0.001 16 7 no 0.096 0 0
1 179 LYS QB 43 no 80.0 99.8 0.204 0.204 0.000 21 4 no 0.056 0 0
1 179 LYS QG 133 no 15.0 100.0 0.031 0.031 0.000 8 2 no 0.000 0 0
1 180 PHE QB 135 no 15.0 98.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 187 HIS QB 147 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 188 HIS QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 2:15:06 AM GMT (wattos1)