NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
282948 |
2kt9   |
16691 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kt9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_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 0.051
_Stereo_assign_list.Total_e_high_states 322.847
_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 6 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 HIS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 PHE QB 68 no 100.0 100.0 0.206 0.206 0.000 15 7 no 0.000 0 0
1 11 ILE QG 21 no 100.0 100.0 2.652 2.653 0.001 25 5 no 0.053 0 0
1 12 LEU QB 29 no 100.0 100.0 0.820 0.820 0.000 23 14 no 0.000 0 0
1 12 LEU QD 11 no 100.0 100.0 13.390 13.390 0.000 41 16 no 0.053 0 0
1 13 LYS QB 48 no 95.0 100.0 0.108 0.108 0.000 18 5 no 0.000 0 0
1 13 LYS QD 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LYS QG 33 no 100.0 100.0 2.360 2.361 0.001 21 3 no 0.080 0 0
1 14 VAL QG 10 no 100.0 100.0 11.287 11.287 0.000 42 11 no 0.024 0 0
1 15 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 15 LEU QD 14 no 100.0 100.0 0.885 0.885 0.000 28 6 no 0.033 0 0
1 16 TRP QB 92 no 85.0 100.0 0.280 0.280 0.000 9 5 no 0.000 0 0
1 17 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 LEU QD 22 no 100.0 100.0 3.991 3.991 0.000 25 6 no 0.052 0 0
1 19 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QB 74 no 40.0 100.0 0.059 0.059 0.000 13 2 no 0.000 0 0
1 20 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 VAL QG 7 no 100.0 99.9 9.460 9.473 0.013 45 12 no 0.160 0 0
1 23 ILE QG 20 no 100.0 100.0 1.339 1.339 0.000 25 5 no 0.031 0 0
1 25 VAL QG 12 no 100.0 100.0 15.064 15.064 0.000 35 9 no 0.019 0 0
1 26 ASP QB 40 no 100.0 100.0 0.966 0.966 0.000 19 5 no 0.040 0 0
1 27 GLN QB 27 no 100.0 100.0 1.571 1.571 0.000 23 8 no 0.000 0 0
1 27 GLN QE 44 no 40.0 99.2 0.017 0.017 0.000 19 14 no 0.039 0 0
1 27 GLN QG 15 no 100.0 100.0 0.070 0.070 0.000 28 13 no 0.000 0 0
1 28 ILE QG 19 no 100.0 100.0 2.518 2.518 0.000 25 2 no 0.000 0 0
1 29 VAL QG 13 no 100.0 100.0 26.064 26.068 0.004 34 16 no 0.121 0 0
1 30 GLY QA 97 no 85.0 100.0 0.023 0.023 0.000 8 2 no 0.014 0 0
1 31 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 LYS QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 GLY QA 77 no 100.0 100.0 0.282 0.282 0.000 13 4 no 0.000 0 0
1 34 SER QB 38 no 100.0 99.6 0.436 0.437 0.002 20 9 no 0.121 0 0
1 35 PRO QB 114 no 10.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 35 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 37 no 100.0 100.0 0.097 0.097 0.000 20 8 no 0.019 0 0
1 36 LEU QD 2 no 100.0 100.0 12.214 12.214 0.000 56 22 no 0.027 0 0
1 38 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 PHE QB 64 no 5.0 100.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 41 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TRP QB 80 no 85.0 99.6 0.124 0.124 0.000 12 1 no 0.052 0 0
1 43 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QG 139 no 100.0 100.0 1.732 1.732 0.001 3 0 no 0.093 0 0
1 44 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 46 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 48 TRP QB 95 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 49 GLN QB 57 no 100.0 100.0 0.243 0.243 0.000 17 9 no 0.036 0 0
1 49 GLN QE 35 no 100.0 100.0 0.147 0.147 0.000 21 17 no 0.024 0 0
1 49 GLN QG 76 no 100.0 100.0 0.116 0.116 0.000 13 4 no 0.000 0 0
1 50 GLN QB 69 no 100.0 100.0 1.072 1.072 0.000 14 2 no 0.019 0 0
1 50 GLN QE 82 no 100.0 100.0 0.124 0.124 0.000 11 3 no 0.019 0 0
1 50 GLN QG 62 no 95.0 100.0 0.248 0.248 0.000 15 1 no 0.013 0 0
1 51 LEU QB 42 no 100.0 100.0 0.317 0.317 0.000 19 6 no 0.000 0 0
1 51 LEU QD 5 no 100.0 100.0 19.625 19.625 0.001 47 17 no 0.049 0 0
1 52 LYS QB 31 no 75.0 100.0 0.144 0.144 0.000 22 13 no 0.000 0 0
1 52 LYS QD 16 no 100.0 100.0 0.267 0.267 0.000 27 12 no 0.000 0 0
1 52 LYS QE 32 no 100.0 100.0 0.621 0.621 0.000 22 14 no 0.033 0 0
1 52 LYS QG 56 no 100.0 100.0 0.350 0.350 0.000 17 9 no 0.000 0 0
1 53 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLU QB 47 no 100.0 100.0 0.300 0.300 0.000 18 4 no 0.000 0 0
1 54 GLU QG 45 no 100.0 99.9 0.154 0.154 0.000 18 3 no 0.048 0 0
1 55 LEU QB 25 no 100.0 99.9 0.229 0.229 0.000 25 13 no 0.057 0 0
1 55 LEU QD 3 no 100.0 100.0 29.793 29.794 0.001 50 22 no 0.067 0 0
1 56 GLU QB 81 no 100.0 100.0 2.405 2.405 0.000 11 2 no 0.000 0 0
1 56 GLU QG 43 no 65.0 100.0 0.396 0.396 0.000 19 9 no 0.050 0 0
1 58 LYS QB 26 no 100.0 100.0 1.454 1.454 0.000 23 5 no 0.000 0 0
1 58 LYS QD 18 no 100.0 99.9 1.690 1.691 0.001 26 12 no 0.092 0 0
1 58 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.066 0 0
1 58 LYS QG 34 no 100.0 100.0 0.632 0.632 0.000 21 5 no 0.025 0 0
1 59 HIS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TRP QB 78 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 61 ILE QG 49 no 100.0 100.0 2.989 2.990 0.001 18 7 no 0.081 0 0
1 63 GLU QB 72 no 100.0 100.0 0.721 0.721 0.000 14 4 no 0.000 0 0
1 63 GLU QG 41 no 100.0 100.0 2.481 2.481 0.000 19 6 no 0.064 0 0
1 65 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.061 0 0
1 66 ARG QB 67 no 85.0 99.9 0.227 0.227 0.000 15 6 no 0.057 0 0
1 66 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.050 0 0
1 66 ARG QG 86 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0
1 67 ILE QG 24 no 100.0 100.0 1.425 1.425 0.000 25 10 no 0.009 0 0
1 68 ASN QB 66 no 100.0 100.0 0.853 0.853 0.000 15 5 no 0.024 0 0
1 68 ASN QD 52 no 100.0 99.9 3.494 3.496 0.003 18 9 no 0.074 0 0
1 69 VAL QG 6 no 100.0 100.0 28.543 28.545 0.002 47 21 no 0.092 0 0
1 70 LEU QB 59 no 100.0 100.0 0.079 0.079 0.000 16 4 no 0.005 0 0
1 70 LEU QD 1 no 100.0 100.0 23.344 23.344 0.000 67 31 no 0.000 0 0
1 71 ASN QB 73 no 100.0 100.0 0.943 0.943 0.000 14 5 no 0.016 0 0
1 71 ASN QD 60 no 100.0 100.0 0.584 0.584 0.000 16 5 no 0.024 0 0
1 72 GLN QB 53 no 100.0 99.9 0.727 0.728 0.001 18 11 no 0.060 0 0
1 72 GLN QE 39 no 100.0 99.9 1.148 1.150 0.001 20 13 no 0.063 0 0
1 72 GLN QG 28 no 100.0 99.9 0.463 0.463 0.000 23 11 no 0.053 0 0
1 75 GLU QB 36 no 100.0 100.0 0.318 0.318 0.000 20 5 no 0.000 0 0
1 75 GLU QG 54 no 100.0 100.0 0.494 0.494 0.000 17 2 no 0.026 0 0
1 76 VAL QG 4 no 100.0 100.0 15.442 15.442 0.000 47 13 no 0.024 0 0
1 77 ILE QG 63 no 100.0 100.0 0.557 0.557 0.000 15 3 no 0.031 0 0
1 78 ASN QB 70 no 95.0 100.0 0.240 0.240 0.000 14 4 no 0.015 0 0
1 78 ASN QD 75 no 40.0 99.9 0.054 0.054 0.000 13 3 no 0.031 0 0
1 79 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 80 TRP QB 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 GLN QB 122 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 82 ASP QB 65 no 100.0 99.8 0.400 0.401 0.001 15 5 no 0.067 0 0
1 83 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 LEU QD 9 no 100.0 100.0 38.060 38.064 0.003 43 15 no 0.087 0 0
1 84 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 LYS QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QE 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASN QD 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.034 0 0
1 86 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.055 0 0
1 86 GLN QE 30 no 100.0 98.7 0.173 0.175 0.002 22 13 no 0.087 0 0
1 86 GLN QG 46 no 95.0 100.0 0.442 0.442 0.000 18 4 no 0.009 0 0
1 87 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 ASN QD 96 no 95.0 100.0 0.021 0.021 0.000 8 2 no 0.000 0 0
1 88 LYS QB 17 no 100.0 100.0 0.086 0.086 0.000 26 11 no 0.000 0 0
1 88 LYS QD 51 no 100.0 100.0 0.708 0.709 0.000 18 8 no 0.042 0 0
1 88 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.020 0 0
1 88 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.033 0 0
1 89 GLN QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLU QB 79 no 5.0 100.0 0.007 0.007 0.000 12 1 no 0.000 0 0
1 94 GLU QG 58 no 100.0 99.7 0.667 0.669 0.002 16 1 no 0.117 0 0
1 96 GLN QB 89 no 70.0 100.0 0.228 0.228 0.000 9 1 no 0.023 0 0
1 96 GLN QE 91 no 40.0 99.5 0.131 0.132 0.001 9 2 no 0.079 0 0
1 96 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 PHE QB 55 no 5.0 97.0 0.000 0.000 0.000 17 6 no 0.009 0 0
1 100 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 100 PRO QD 90 no 85.0 100.0 0.010 0.010 0.000 9 2 no 0.000 0 0
1 100 PRO QG 137 no 100.0 100.0 0.499 0.499 0.000 3 0 no 0.000 0 0
1 101 GLU QB 83 no 100.0 100.0 0.409 0.409 0.000 11 5 no 0.000 0 0
1 101 GLU QG 115 no 100.0 100.0 0.269 0.269 0.000 5 2 no 0.000 0 0
1 102 VAL QG 8 no 100.0 100.0 11.535 11.535 0.000 45 22 no 0.060 0 0
1 103 VAL QG 23 no 100.0 100.0 8.424 8.425 0.001 25 9 no 0.105 0 0
1 104 PHE QB 87 no 100.0 100.0 0.646 0.646 0.000 10 4 no 0.025 0 0
1 105 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ASN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.034 0 0
1 108 ASN QD 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 109 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 109 LEU QD 50 no 100.0 100.0 6.613 6.614 0.001 18 8 no 0.097 0 0
1 110 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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