NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
511827 |
2l3t   |
17202 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l3t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_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 0.650
_Stereo_assign_list.Total_e_high_states 208.755
_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 HIS QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 15 no 100.0 99.5 7.358 7.393 0.035 15 2 no 0.321 0 0
1 6 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 7 HIS QB 53 no 100.0 0.0 0.000 0.014 0.014 6 2 no 0.215 0 0
1 9 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PHE QB 57 no 90.0 98.9 0.180 0.182 0.002 5 0 no 0.198 0 0
1 14 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLY QA 84 no 100.0 100.0 0.487 0.487 0.000 3 0 no 0.000 0 0
1 19 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 17 no 100.0 99.9 3.544 3.549 0.005 14 0 no 0.245 0 0
1 23 ARG QB 130 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.092 0 0
1 25 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 27 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 127 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.224 0 0
1 31 VAL QG 20 no 75.0 99.7 3.727 3.737 0.010 13 0 no 0.168 0 0
1 35 SER QB 82 no 15.0 62.2 0.009 0.015 0.006 3 0 no 0.284 0 0
1 37 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 47 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.472 0 0
1 39 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QD 37 no 100.0 100.0 8.377 8.380 0.003 7 2 no 0.178 0 0
1 43 VAL QG 11 no 100.0 100.0 11.199 11.199 0.000 18 2 no 0.071 0 0
1 46 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 48 LEU QD 6 no 100.0 93.1 1.842 1.979 0.137 22 5 no 0.466 0 0
1 49 ASP QB 81 no 15.0 91.2 0.012 0.013 0.001 3 0 no 0.151 0 0
1 50 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 58 no 95.0 100.0 0.882 0.882 0.000 5 2 no 0.071 0 0
1 54 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 60 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 119 no 95.0 95.3 0.685 0.719 0.034 2 0 no 0.362 0 0
1 65 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 56 no 95.0 98.1 0.620 0.632 0.012 5 0 no 0.340 0 0
1 70 GLY QA 32 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.219 0 0
1 71 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 VAL QG 8 no 100.0 99.9 7.819 7.827 0.008 18 0 no 0.187 0 0
1 73 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 19 no 100.0 100.0 11.078 11.078 0.000 13 0 no 0.010 0 0
1 75 VAL QG 2 no 100.0 100.0 3.729 3.729 0.000 25 4 no 0.025 0 0
1 76 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 78 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 TYR QB 46 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.142 0 0
1 81 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QD 51 no 100.0 99.9 19.642 19.658 0.016 6 2 no 0.215 0 0
1 88 VAL QG 24 no 100.0 99.5 8.983 9.030 0.048 12 0 no 0.289 0 0
1 91 LEU QD 22 no 85.0 95.6 2.459 2.572 0.113 13 1 no 0.685 0 4
1 92 GLN QB 55 no 80.0 56.2 0.002 0.003 0.001 5 0 no 0.070 0 0
1 94 LYS QB 31 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0
1 94 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 94 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 94 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 VAL QG 14 no 100.0 99.7 3.171 3.182 0.011 15 1 no 0.326 0 0
1 96 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QD 9 no 100.0 98.6 2.315 2.347 0.032 18 1 no 0.252 0 0
1 98 LEU QD 36 no 100.0 99.8 2.666 2.672 0.006 7 1 no 0.247 0 0
1 100 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QG 136 no 100.0 0.0 0.000 0.005 0.005 2 2 no 0.198 0 0
1 101 MET QB 111 no 30.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 104 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 106 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 106 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 107 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 VAL QG 12 no 100.0 100.0 10.206 10.206 0.000 17 1 no 0.024 0 0
1 116 VAL QG 26 no 100.0 100.0 10.290 10.290 0.000 11 3 no 0.000 0 0
1 118 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 TYR QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 VAL QG 16 no 100.0 100.0 8.451 8.451 0.000 14 0 no 0.044 0 0
1 126 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 127 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 SER QB 33 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.124 0 0
1 131 VAL QG 5 no 100.0 100.0 4.516 4.517 0.000 22 0 no 0.050 0 0
1 132 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 LEU QD 18 no 90.0 99.8 1.199 1.202 0.003 14 4 no 0.114 0 0
1 143 TRP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 145 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 LEU QD 4 no 100.0 100.0 15.297 15.297 0.001 23 4 no 0.069 0 0
1 148 PHE QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 153 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 SER QB 23 no 100.0 0.0 0.000 0.015 0.015 12 0 no 0.548 0 1
1 156 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 LEU QD 10 no 100.0 99.9 3.840 3.846 0.005 18 2 no 0.139 0 0
1 159 TRP QB 40 no 100.0 0.0 0.000 0.038 0.038 6 0 no 0.756 0 1
1 160 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 VAL QG 7 no 100.0 100.0 7.238 7.238 0.001 21 3 no 0.068 0 0
1 163 LEU QD 25 no 100.0 100.0 11.819 11.820 0.001 11 3 no 0.089 0 0
1 165 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 PHE QB 29 no 100.0 97.7 0.287 0.294 0.007 8 0 no 0.206 0 0
1 170 LEU QD 38 no 100.0 100.0 0.938 0.938 0.000 7 3 no 0.000 0 0
1 171 VAL QG 21 no 100.0 100.0 2.848 2.848 0.000 13 1 no 0.002 0 0
1 172 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 174 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 176 PRO QB 91 no 100.0 100.0 0.081 0.081 0.000 2 0 no 0.000 0 0
1 176 PRO QD 90 no 35.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 178 VAL QG 3 no 100.0 99.9 9.059 9.065 0.006 25 5 no 0.198 0 0
1 180 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 181 LEU QD 13 no 100.0 99.9 6.003 6.007 0.004 16 4 no 0.146 0 0
1 183 ASN QB 88 no 0.0 0.0 0.000 0.032 0.032 2 0 no 0.330 0 0
1 184 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 186 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 188 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 188 LEU QD 28 no 100.0 99.6 1.517 1.523 0.005 8 0 no 0.167 0 0
1 189 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 189 LEU QD 1 no 100.0 100.0 12.905 12.907 0.002 31 3 no 0.145 0 0
1 190 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 192 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 192 LEU QD 50 no 100.0 100.0 0.812 0.812 0.000 6 1 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 13, 2024 10:45:44 PM GMT (wattos1)