NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
458275 |
2kqy   |
16617 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kqy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 5.8
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 5.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 57.741
_Stereo_assign_list.Total_e_high_states 579.267
_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 ILE QG 15 no 100.0 100.0 1.834 1.834 0.000 23 8 no 0.031 0 0
1 4 ASP QB 50 no 100.0 100.0 0.846 0.846 0.000 12 2 no 0.020 0 0
1 5 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.070 0 0
1 6 LEU QB 51 no 100.0 100.0 2.285 2.285 0.000 12 3 no 0.017 0 0
1 6 LEU QD 13 no 100.0 100.0 2.312 2.312 0.000 23 5 no 0.000 0 0
1 7 SER QB 43 no 100.0 100.0 1.309 1.309 0.000 13 1 no 0.050 0 0
1 9 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 9 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 11 ILE QG 74 no 100.0 100.0 5.001 5.001 0.000 8 3 no 0.018 0 0
1 12 GLU QB 85 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.148 0 0
1 13 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 15 LEU QB 62 no 100.0 100.0 3.483 3.483 0.000 11 4 no 0.026 0 0
1 15 LEU QD 11 no 100.0 100.0 1.286 1.286 0.000 24 7 no 0.000 0 0
1 16 SER QB 100 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.284 0 0
1 17 SER QB 99 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.167 0 0
1 18 CYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 22 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 SER QB 63 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.063 0 0
1 24 PHE QB 131 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.270 0 0
1 24 PHE QD 69 yes 100.0 100.0 16.954 16.954 0.000 8 0 no 0.008 0 0
1 24 PHE QE 110 yes 100.0 100.0 10.532 10.532 0.000 3 2 no 0.000 0 0
1 25 ASN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.085 0 0
1 26 TYR QB 84 no 100.0 100.0 0.409 0.409 0.000 6 2 no 0.000 0 0
1 26 TYR QD 54 yes 100.0 100.0 18.099 18.099 0.000 12 5 no 0.000 0 0
1 26 TYR QE 108 yes 100.0 100.0 15.100 15.100 0.000 4 4 no 0.007 0 0
1 27 LYS QB 28 yes 95.0 56.3 2.251 4.000 1.750 17 5 yes 1.328 16 21
1 27 LYS QE 77 no 0.0 0.0 0.000 9.459 9.459 8 6 no 0.007 0 0
1 27 LYS QG 88 no 100.0 0.0 0.000 5.642 5.642 6 4 no 0.000 0 0
1 28 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 29 PHE QB 59 no 100.0 39.0 5.821 14.915 9.094 11 3 no 0.215 0 0
1 29 PHE QD 83 no 100.0 99.9 10.387 10.396 0.009 6 1 no 0.253 0 0
1 30 PHE QB 95 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.165 0 0
1 30 PHE QD 82 no 60.0 21.6 0.030 0.138 0.108 6 0 no 0.416 0 0
1 31 SER QB 94 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.184 0 0
1 33 VAL QG 8 no 100.0 100.0 18.943 18.943 0.000 34 11 no 0.000 0 0
1 34 GLY QA 129 no 100.0 100.0 1.198 1.198 0.000 2 0 no 0.000 0 0
1 35 LEU QB 42 no 100.0 99.9 0.647 0.647 0.000 14 8 no 0.065 0 0
1 35 LEU QD 10 no 95.0 72.1 4.163 5.773 1.609 28 12 yes 1.827 13 15
1 36 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 37 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 12 no 100.0 100.0 4.871 4.872 0.001 24 9 no 0.063 0 0
1 38 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QB 125 no 100.0 100.0 1.062 1.063 0.000 2 0 no 0.041 0 0
1 40 PRO QG 124 no 100.0 100.0 2.195 2.195 0.000 2 0 no 0.015 0 0
1 41 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 42 GLN QB 25 no 100.0 99.9 5.629 5.633 0.004 18 4 no 0.113 0 0
1 42 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 43 ILE QG 48 no 100.0 99.9 0.390 0.390 0.000 13 7 no 0.063 0 0
1 44 LYS QB 67 no 100.0 99.6 0.858 0.861 0.004 9 2 no 0.143 0 0
1 44 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 LYS QB 37 no 100.0 100.0 3.621 3.622 0.000 15 3 no 0.071 0 0
1 45 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 45 LYS QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.137 0 0
1 46 VAL QG 6 no 100.0 95.0 16.331 17.198 0.867 37 13 yes 1.850 6 6
1 47 PHE QB 32 no 100.0 100.0 1.098 1.098 0.000 16 7 no 0.074 0 0
1 47 PHE QD 27 yes 100.0 100.0 25.546 25.546 0.000 18 9 no 0.038 0 0
1 47 PHE QE 53 yes 100.0 99.9 18.571 18.581 0.010 12 4 no 0.164 0 0
1 48 GLY QA 92 no 100.0 100.0 4.778 4.780 0.001 4 0 no 0.094 0 0
1 49 ILE QG 57 no 100.0 100.0 0.300 0.300 0.000 11 1 no 0.012 0 0
1 50 LEU QB 36 no 100.0 99.9 5.018 5.024 0.006 15 3 no 0.147 0 0
1 50 LEU QD 4 no 100.0 67.8 5.882 8.680 2.798 43 16 no 0.000 0 0
1 52 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.085 0 0
1 53 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 55 SER QB 118 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.154 0 0
1 57 PHE QB 26 no 100.0 99.3 2.831 2.850 0.019 18 9 no 0.251 0 0
1 57 PHE QD 73 no 75.0 71.4 14.965 20.952 5.986 8 3 yes 3.195 23 28
1 57 PHE QE 109 no 75.0 78.7 3.517 4.471 0.954 3 2 yes 1.604 7 10
1 58 ILE QG 64 no 100.0 99.9 1.658 1.660 0.002 10 1 no 0.159 0 0
1 59 GLU QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.151 0 0
1 60 GLU QB 70 no 100.0 100.0 2.741 2.741 0.000 8 2 no 0.006 0 0
1 60 GLU QG 44 no 100.0 100.0 1.717 1.717 0.000 13 4 no 0.042 0 0
1 61 GLU QB 137 no 100.0 100.0 0.939 0.939 0.000 1 0 no 0.000 0 0
1 62 GLU QB 55 no 100.0 99.7 1.597 1.602 0.005 11 0 no 0.101 0 0
1 63 LEU QB 20 no 100.0 100.0 1.925 1.925 0.000 21 2 no 0.029 0 0
1 63 LEU QD 3 no 100.0 100.0 0.849 0.849 0.000 45 21 no 0.000 0 0
1 64 GLN QB 56 no 100.0 99.8 1.008 1.010 0.002 11 1 no 0.093 0 0
1 64 GLN QG 24 no 100.0 99.9 4.701 4.706 0.006 19 9 no 0.110 0 0
1 65 LEU QB 47 no 100.0 100.0 3.425 3.427 0.002 13 6 no 0.091 0 0
1 65 LEU QD 14 no 100.0 100.0 2.347 2.347 0.000 23 6 no 0.000 0 0
1 66 PHE QB 46 no 100.0 100.0 1.194 1.194 0.000 13 6 no 0.000 0 0
1 66 PHE QD 33 no 100.0 100.0 39.195 39.198 0.003 16 9 no 0.081 0 0
1 66 PHE QE 138 no 100.0 100.0 1.114 1.114 0.000 1 1 no 0.000 0 0
1 67 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QD 21 no 100.0 100.0 1.748 1.748 0.000 21 4 no 0.000 0 0
1 68 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 68 LYS QG 68 no 100.0 100.0 2.763 2.763 0.001 9 4 no 0.091 0 0
1 69 ASN QB 103 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.080 0 0
1 70 PHE QB 72 no 100.0 100.0 1.938 1.938 0.000 8 3 no 0.000 0 0
1 70 PHE QD 58 yes 100.0 100.0 47.217 47.218 0.001 11 2 no 0.060 0 0
1 71 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 75 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.069 0 0
1 75 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.069 0 0
1 76 VAL QG 7 no 100.0 100.0 11.742 11.742 0.000 34 11 no 0.000 0 0
1 77 LEU QB 22 no 100.0 99.9 8.784 8.789 0.006 20 4 no 0.110 0 0
1 77 LEU QD 1 no 100.0 100.0 2.680 2.680 0.000 57 13 no 0.000 0 0
1 79 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QB 61 no 100.0 100.0 0.505 0.505 0.000 11 4 no 0.003 0 0
1 81 GLU QG 23 no 100.0 100.0 0.833 0.833 0.000 19 2 no 0.003 0 0
1 83 LYS QB 40 no 100.0 100.0 7.145 7.145 0.000 14 4 no 0.032 0 0
1 83 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 PHE QB 31 no 100.0 99.8 2.463 2.467 0.004 16 5 no 0.129 0 0
1 85 PHE QD 52 no 100.0 100.0 4.529 4.529 0.000 12 4 no 0.000 0 0
1 85 PHE QE 105 no 100.0 100.0 2.489 2.489 0.000 4 3 no 0.000 0 0
1 86 LEU QB 18 no 100.0 100.0 1.059 1.059 0.000 22 7 no 0.028 0 0
1 86 LEU QD 5 no 100.0 100.0 4.308 4.308 0.000 42 20 no 0.000 0 0
1 89 GLY QA 17 no 100.0 100.0 1.113 1.113 0.000 22 7 no 0.024 0 0
1 90 ASP QB 19 no 100.0 100.0 3.787 3.788 0.001 22 9 no 0.050 0 0
1 95 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 96 LYS QB 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 96 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.082 0 0
1 96 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 ILE QG 60 no 100.0 100.0 0.598 0.598 0.000 11 4 no 0.000 0 0
1 98 GLY QA 41 no 100.0 27.3 1.111 4.071 2.960 14 5 yes 3.372 10 10
1 99 VAL QG 2 no 100.0 86.7 32.605 37.594 4.989 46 16 no 0.000 0 0
1 100 GLU QB 66 no 100.0 99.8 0.608 0.610 0.001 9 2 no 0.146 0 0
1 101 GLU QB 39 no 100.0 100.0 1.879 1.879 0.000 14 3 no 0.023 0 0
1 101 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.105 0 0
1 102 PHE QB 30 no 100.0 64.4 1.930 2.994 1.065 16 5 no 0.079 0 0
1 102 PHE QD 29 no 85.0 81.8 22.899 28.000 5.102 16 5 yes 3.032 24 27
1 102 PHE QE 45 no 85.0 83.6 26.520 31.738 5.218 13 6 yes 3.764 9 12
1 103 GLN QB 34 no 100.0 100.0 1.099 1.099 0.000 15 0 no 0.052 0 0
1 103 GLN QG 35 no 100.0 100.0 0.968 0.968 0.000 15 1 no 0.038 0 0
1 104 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 105 LEU QB 38 no 100.0 100.0 1.444 1.444 0.000 15 7 no 0.052 0 0
1 105 LEU QD 16 no 100.0 100.0 12.414 12.414 0.000 22 7 no 0.000 0 0
1 106 VAL QG 9 no 100.0 100.0 7.588 7.588 0.000 29 7 no 0.000 0 0
1 107 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 107 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 107 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 107 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 5:50:31 AM GMT (wattos1)