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 |
|
|
440475 |
2k8q   |
15958 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.409
_Stereo_assign_list.Total_e_high_states 186.653
_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 5 ARG QD 83 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 5 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PHE QB 34 no 100.0 99.9 1.095 1.096 0.001 11 0 no 0.047 0 0
1 7 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.042 0 0
1 8 ILE QG 25 no 100.0 100.0 1.041 1.041 0.000 13 0 no 0.059 0 0
1 10 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 10 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 11 ASP QB 81 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.178 0 0
1 12 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 12 GLU QG 27 no 100.0 92.1 1.735 1.884 0.148 13 4 no 0.542 0 2
1 13 GLU QB 45 no 100.0 98.1 1.418 1.445 0.027 10 1 no 0.542 0 1
1 13 GLU QG 33 no 95.0 98.2 0.860 0.876 0.016 11 0 no 0.407 0 0
1 14 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 ILE QG 24 no 100.0 100.0 4.307 4.308 0.000 13 0 no 0.053 0 0
1 16 PHE QB 67 no 100.0 100.0 1.794 1.795 0.000 7 0 no 0.062 0 0
1 17 LEU QB 9 no 100.0 100.0 1.478 1.478 0.000 20 5 no 0.058 0 0
1 17 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 18 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.051 0 0
1 18 LYS QD 50 no 100.0 100.0 1.415 1.416 0.001 10 2 no 0.046 0 0
1 18 LYS QE 13 no 100.0 100.0 1.746 1.746 0.000 18 8 no 0.033 0 0
1 18 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 ILE QG 49 no 100.0 100.0 3.476 3.476 0.000 10 2 no 0.003 0 0
1 20 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 23 ASN QD 42 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.139 0 0
1 24 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 25 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 27 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 29 VAL QG 63 no 100.0 0.0 0.000 0.013 0.013 8 2 no 0.270 0 0
1 30 GLY QA 90 no 100.0 96.1 0.357 0.371 0.015 5 2 no 0.270 0 0
1 31 LEU QB 78 no 100.0 99.8 0.436 0.437 0.001 6 0 no 0.102 0 0
1 31 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.011 0 0
1 33 ILE QG 20 no 100.0 100.0 0.512 0.512 0.000 14 1 no 0.030 0 0
1 36 GLN QB 54 no 100.0 99.9 1.778 1.779 0.001 9 0 no 0.122 0 0
1 36 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 37 GLU QB 104 no 100.0 99.5 0.279 0.281 0.001 4 0 no 0.068 0 0
1 37 GLU QG 41 no 100.0 100.0 1.668 1.668 0.000 10 0 no 0.007 0 0
1 38 ASN QB 56 no 100.0 100.0 2.667 2.667 0.000 9 4 no 0.060 0 0
1 38 ASN QD 53 no 100.0 0.0 0.000 0.024 0.024 10 6 no 0.227 0 0
1 39 MET QG 8 no 100.0 99.7 0.965 0.968 0.003 20 4 no 0.075 0 0
1 40 ILE QG 19 no 100.0 100.0 1.085 1.085 0.000 15 2 no 0.000 0 0
1 41 ILE QG 31 no 100.0 100.0 4.274 4.275 0.001 12 4 no 0.049 0 0
1 42 PHE QB 26 no 100.0 100.0 1.212 1.212 0.000 13 4 no 0.043 0 0
1 43 HIS QB 18 no 100.0 100.0 2.243 2.243 0.000 15 0 no 0.020 0 0
1 44 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LEU QD 4 no 100.0 100.0 22.014 22.014 0.000 25 3 no 0.016 0 0
1 45 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 TYR QB 40 no 100.0 100.0 1.078 1.078 0.000 10 0 no 0.029 0 0
1 48 TYR QB 89 no 100.0 100.0 0.806 0.806 0.000 5 0 no 0.000 0 0
1 49 LEU QB 12 no 100.0 99.9 2.605 2.607 0.002 18 8 no 0.074 0 0
1 49 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 24 8 no 0.066 0 0
1 50 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 38 no 100.0 100.0 1.029 1.029 0.000 11 5 no 0.000 0 0
1 51 LEU QD 2 no 100.0 100.0 43.969 43.973 0.004 38 10 no 0.087 0 0
1 52 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ARG QG 111 no 0.0 0.0 0.000 0.024 0.024 4 4 no 0.227 0 0
1 53 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 PRO QB 66 no 100.0 100.0 0.333 0.333 0.000 7 0 no 0.022 0 0
1 54 PRO QD 15 no 100.0 100.0 2.899 2.900 0.001 17 1 no 0.100 0 0
1 54 PRO QG 32 no 100.0 99.9 0.619 0.620 0.001 11 0 no 0.062 0 0
1 55 HIS QB 44 no 100.0 100.0 2.618 2.618 0.000 10 1 no 0.000 0 0
1 56 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 57 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 57 LEU QD 1 no 100.0 100.0 37.477 37.481 0.004 44 8 no 0.090 0 0
1 58 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 59 ASP QB 16 no 100.0 100.0 1.131 1.131 0.000 17 2 no 0.014 0 0
1 60 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 61 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 61 no 100.0 98.6 0.466 0.473 0.007 8 2 no 0.144 0 0
1 62 ARG QD 51 no 100.0 100.0 1.129 1.129 0.000 10 4 no 0.031 0 0
1 62 ARG QG 37 no 100.0 99.0 0.840 0.849 0.009 11 3 no 0.124 0 0
1 62 ARG QH1 68 no 100.0 100.0 3.248 3.249 0.001 7 4 no 0.096 0 0
1 62 ARG QH2 91 no 40.0 55.3 0.006 0.012 0.005 5 5 no 0.144 0 0
1 63 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 66 GLN QB 55 no 100.0 100.0 0.642 0.642 0.000 9 2 no 0.015 0 0
1 66 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 TYR QB 65 no 100.0 100.0 2.230 2.230 0.000 7 0 no 0.050 0 0
1 69 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 70 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 73 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 ILE QG 23 no 100.0 100.0 1.562 1.562 0.000 13 0 no 0.033 0 0
1 75 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.039 0 0
1 76 VAL QG 6 no 100.0 100.0 7.984 7.984 0.000 21 1 no 0.043 0 0
1 77 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QD 57 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.087 0 0
1 77 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 78 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 80 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.090 0 0
1 81 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 82 ASN QB 36 no 100.0 99.9 2.387 2.390 0.003 11 2 no 0.170 0 0
1 82 ASN QD 47 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.170 0 0
1 83 LYS QB 43 no 100.0 100.0 0.354 0.354 0.000 10 1 no 0.000 0 0
1 83 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 84 ASN QB 84 no 100.0 100.0 1.248 1.248 0.000 6 1 no 0.000 0 0
1 84 ASN QD 3 no 100.0 95.1 1.535 1.613 0.078 26 13 no 0.508 0 1
1 85 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 TYR QB 88 no 100.0 100.0 1.650 1.650 0.000 5 0 no 0.000 0 0
1 87 PHE QB 30 no 100.0 100.0 0.728 0.728 0.000 12 2 no 0.044 0 0
1 88 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 89 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 46 no 100.0 99.9 1.279 1.280 0.001 10 2 no 0.094 0 0
1 90 LEU QD 7 no 0.0 0.0 0.000 0.000 0.000 20 4 no 0.019 0 0
1 91 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 92 LEU QB 35 no 100.0 100.0 1.687 1.687 0.000 11 2 no 0.037 0 0
1 92 LEU QD 29 no 0.0 0.0 0.000 0.001 0.001 12 2 no 0.069 0 0
1 93 PRO QB 117 no 100.0 100.0 1.307 1.307 0.000 2 0 no 0.026 0 0
1 93 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 95 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 LEU QB 10 no 100.0 100.0 1.540 1.541 0.000 18 7 no 0.057 0 0
1 96 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 97 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 97 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.057 0 0
1 99 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 102 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 107 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 111 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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