NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
527790 |
2lbt   |
17575 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 0.874
_Stereo_assign_list.Total_e_high_states 113.758
_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 13 CYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 82 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.192 0 0
1 16 LEU QD 87 no 0.0 0.0 0.000 0.002 0.002 4 4 no 0.124 0 0
1 17 GLN QB 33 no 100.0 96.4 0.653 0.678 0.025 9 3 no 0.226 0 0
1 17 GLN QE 4 no 100.0 97.0 0.337 0.348 0.010 19 5 no 0.421 0 0
1 17 GLN QG 9 no 100.0 99.9 3.343 3.348 0.005 14 4 no 0.120 0 0
1 20 ILE QG 14 no 100.0 99.4 0.571 0.574 0.003 12 1 no 0.094 0 0
1 21 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.045 0 0
1 23 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 25 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 27 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ILE QG 31 no 100.0 99.8 0.436 0.436 0.001 9 0 no 0.065 0 0
1 30 PHE QB 91 no 100.0 100.0 0.788 0.788 0.000 3 0 no 0.022 0 0
1 34 GLY QA 107 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.300 0 0
1 36 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 37 LEU QB 63 no 40.0 95.6 0.226 0.236 0.010 5 0 no 0.193 0 0
1 37 LEU QD 25 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.073 0 0
1 38 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TYR QB 41 no 100.0 98.9 1.818 1.838 0.019 8 0 no 0.147 0 0
1 43 GLU QB 62 no 100.0 98.7 1.736 1.758 0.022 5 0 no 0.242 0 0
1 43 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 59 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.062 0 0
1 45 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.008 0 0
1 46 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.079 0 0
1 46 ASN QD 47 no 90.0 98.9 1.041 1.053 0.012 7 2 no 0.371 0 0
1 47 ARG QB 19 no 100.0 99.9 0.464 0.464 0.000 12 6 no 0.050 0 0
1 48 VAL QG 1 no 100.0 100.0 21.000 21.000 0.000 35 5 no 0.003 0 0
1 50 ASP QB 40 no 100.0 89.5 0.165 0.185 0.019 8 0 no 0.154 0 0
1 51 LYS QB 8 no 100.0 99.7 1.574 1.578 0.004 14 3 no 0.124 0 0
1 52 LEU QB 46 no 100.0 100.0 0.635 0.635 0.000 8 5 no 0.000 0 0
1 52 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.059 0 0
1 55 CYS QB 32 no 100.0 99.3 1.402 1.411 0.009 9 2 no 0.208 0 0
1 56 PRO QB 90 no 100.0 98.5 0.410 0.416 0.006 3 0 no 0.153 0 0
1 56 PRO QD 39 no 100.0 99.2 0.922 0.930 0.008 8 0 no 0.203 0 0
1 57 ASP QB 78 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 59 ARG QB 38 no 100.0 99.9 0.900 0.901 0.001 8 0 no 0.097 0 0
1 59 ARG QD 53 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.248 0 0
1 60 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ILE QG 30 no 100.0 99.7 2.386 2.394 0.008 9 0 no 0.110 0 0
1 63 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 63 ASN QD 13 no 100.0 87.6 0.582 0.665 0.083 12 1 no 0.457 0 0
1 64 GLY QA 21 no 100.0 99.7 0.328 0.329 0.001 11 2 no 0.090 0 0
1 65 TYR QB 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 68 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 68 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.042 0 0
1 70 GLY QA 85 no 100.0 100.0 0.276 0.276 0.000 4 3 no 0.000 0 0
1 71 SER QB 50 no 55.0 28.5 0.018 0.062 0.044 6 0 no 0.351 0 0
1 74 ILE QG 29 no 70.0 94.8 0.685 0.723 0.038 9 0 no 0.395 0 0
1 75 ASN QB 37 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.182 0 0
1 75 ASN QD 16 no 100.0 98.5 0.491 0.499 0.007 12 3 no 0.188 0 0
1 76 ILE QG 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 77 PRO QB 89 no 100.0 99.9 0.849 0.850 0.001 3 0 no 0.061 0 0
1 77 PRO QD 49 no 100.0 100.0 1.222 1.222 0.000 6 0 no 0.007 0 0
1 78 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QD 36 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.334 0 0
1 79 SER QB 88 no 100.0 89.9 1.155 1.284 0.129 3 0 no 0.505 0 1
1 81 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QD 75 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.382 0 0
1 84 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ILE QG 24 no 100.0 100.0 0.457 0.457 0.000 10 0 no 0.007 0 0
1 86 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 88 ASP QB 35 no 35.0 88.7 0.463 0.522 0.059 8 0 no 0.290 0 0
1 89 TYR QB 100 no 100.0 100.0 0.413 0.413 0.000 2 0 no 0.000 0 0
1 90 LEU QB 26 no 100.0 99.8 0.860 0.861 0.001 10 2 no 0.083 0 0
1 90 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.015 0 0
1 93 ARG QB 28 no 100.0 99.9 1.116 1.117 0.001 9 0 no 0.147 0 0
1 93 ARG QD 72 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.173 0 0
1 93 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 2 no 100.0 100.0 17.705 17.707 0.002 28 9 no 0.083 0 0
1 97 GLY QA 5 no 100.0 100.0 0.056 0.056 0.000 18 2 no 0.006 0 0
1 98 ASP QB 71 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.272 0 0
1 100 ILE QG 43 no 100.0 99.9 2.012 2.015 0.003 8 2 no 0.097 0 0
1 103 VAL QG 12 no 100.0 100.0 11.919 11.919 0.000 12 0 no 0.020 0 0
1 104 GLY QA 23 no 100.0 99.5 0.102 0.102 0.000 10 0 no 0.065 0 0
1 105 LEU QB 44 no 100.0 100.0 0.376 0.377 0.000 8 4 no 0.038 0 0
1 105 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.063 0 0
1 106 GLY QA 27 no 100.0 95.1 0.570 0.600 0.030 9 0 no 0.266 0 0
1 107 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 108 VAL QG 3 no 100.0 99.7 14.592 14.640 0.048 26 8 no 0.347 0 0
1 109 ASN QB 83 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.165 0 0
1 109 ASN QD 111 no 100.0 93.2 0.618 0.663 0.045 2 1 no 0.347 0 0
1 110 PRO QB 65 no 45.0 84.7 0.054 0.063 0.010 5 2 no 0.302 0 0
1 110 PRO QD 56 no 100.0 98.7 2.888 2.926 0.038 6 1 no 0.246 0 0
1 110 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QB 95 no 100.0 100.0 0.349 0.349 0.000 2 0 no 0.000 0 0
1 117 PRO QD 20 no 100.0 97.9 0.903 0.923 0.019 11 0 no 0.175 0 0
1 118 GLU QB 61 no 100.0 100.0 0.753 0.753 0.000 5 0 no 0.000 0 0
1 118 GLU QG 69 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.104 0 0
1 119 GLY QA 22 no 100.0 99.8 0.061 0.061 0.000 10 0 no 0.028 0 0
1 122 LYS QB 11 no 100.0 99.7 4.475 4.490 0.015 12 0 no 0.267 0 0
1 122 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 122 LYS QG 67 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.176 0 0
1 123 ASN QB 60 no 95.0 100.0 4.148 4.149 0.002 5 0 no 0.119 0 0
1 123 ASN QD 42 no 90.0 99.9 0.724 0.724 0.001 8 2 no 0.091 0 0
1 124 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.010 0 0
1 127 GLU QB 64 no 100.0 98.8 0.639 0.647 0.008 5 1 no 0.281 0 0
1 127 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ILE QG 55 no 100.0 100.0 0.220 0.220 0.000 6 1 no 0.000 0 0
1 130 VAL QG 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0
1 131 ASN QB 66 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.159 0 0
1 131 ASN QD 92 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.208 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 5, 2024 3:40:44 PM GMT (wattos1)