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 |
|
|
581016 |
2mu0   |
25195 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mu0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 21.201
_Stereo_assign_list.Total_e_high_states 215.497
_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 12 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 MET QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 22 MET QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASP QB 23 no 100.0 99.9 1.678 1.679 0.001 9 4 no 0.066 0 0
1 24 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 26 ILE QG 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 27 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.035 0 0
1 27 TYR QD 31 no 70.0 68.4 13.963 20.422 6.459 8 3 yes 2.393 36 41
1 27 TYR QE 30 no 70.0 60.7 12.879 21.233 8.354 8 2 yes 2.849 29 42
1 30 PRO QD 133 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.135 0 0
1 31 VAL QG 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 32 CYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 129 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.149 0 0
1 37 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 37 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 38 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 MET QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 42 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 43 ARG QG 80 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.147 0 0
1 44 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 47 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QD 50 no 100.0 100.0 0.843 0.843 0.000 6 0 no 0.000 0 0
1 49 PRO QG 27 no 100.0 100.0 0.682 0.682 0.000 8 0 no 0.028 0 0
1 50 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 54 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 58 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0
1 60 PRO QB 58 no 100.0 100.0 1.089 1.089 0.000 5 0 no 0.042 0 0
1 60 PRO QD 12 no 100.0 99.6 1.107 1.111 0.004 11 4 no 0.206 0 0
1 60 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 61 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 62 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QB 29 no 100.0 99.9 0.554 0.554 0.001 8 2 no 0.061 0 0
1 64 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 VAL QG 25 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.104 0 0
1 66 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 68 LEU QB 21 no 100.0 100.0 2.197 2.197 0.000 9 1 no 0.016 0 0
1 68 LEU QD 36 no 100.0 100.0 7.710 7.710 0.000 7 1 no 0.007 0 0
1 69 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 69 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 MET QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ILE QG 22 no 100.0 100.0 3.718 3.718 0.001 9 2 no 0.108 0 0
1 74 SER QB 28 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.108 0 0
1 75 PRO QB 37 no 100.0 99.8 3.626 3.633 0.007 7 2 no 0.141 0 0
1 75 PRO QD 20 no 100.0 100.0 1.394 1.394 0.000 9 0 no 0.030 0 0
1 75 PRO QG 24 no 100.0 100.0 2.027 2.028 0.001 8 0 no 0.111 0 0
1 76 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 11 no 100.0 85.6 0.753 0.880 0.127 11 4 no 0.080 0 0
1 80 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QG 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 83 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 TYR QB 14 no 100.0 99.3 5.818 5.857 0.040 10 1 no 0.196 0 0
1 86 TYR QD 5 yes 100.0 99.8 53.831 53.939 0.109 14 5 no 0.351 0 0
1 86 TYR QE 16 yes 100.0 100.0 26.723 26.730 0.007 10 2 no 0.120 0 0
1 88 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 88 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 LEU QB 17 no 100.0 100.0 3.030 3.030 0.000 10 3 no 0.018 0 0
1 89 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QB 8 no 100.0 99.9 0.383 0.383 0.000 12 4 no 0.035 0 0
1 91 LEU QD 9 no 100.0 100.0 3.736 3.736 0.000 12 5 no 0.000 0 0
1 92 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 94 PRO QD 19 no 100.0 98.9 0.366 0.371 0.004 9 0 no 0.176 0 0
1 94 PRO QG 69 no 100.0 100.0 0.889 0.889 0.000 4 0 no 0.000 0 0
1 96 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 98 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 10 no 100.0 99.8 0.423 0.424 0.001 11 0 no 0.082 0 0
1 101 LEU QB 7 no 100.0 100.0 3.041 3.041 0.000 13 3 no 0.000 0 0
1 101 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 102 ILE QG 59 no 100.0 100.0 1.787 1.787 0.000 5 1 no 0.000 0 0
1 103 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 MET QB 3 no 100.0 100.0 4.817 4.818 0.001 14 2 no 0.059 0 0
1 105 MET QG 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.131 0 0
1 106 ILE QG 6 no 100.0 99.9 3.157 3.160 0.003 13 0 no 0.103 0 0
1 107 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 LEU QB 15 no 100.0 100.0 0.732 0.732 0.000 10 2 no 0.036 0 0
1 112 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASN QB 32 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.102 0 0
1 116 VAL QG 34 no 100.0 0.0 0.000 1.842 1.842 8 6 no 0.035 0 0
1 117 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 VAL QG 4 no 100.0 78.4 15.248 19.458 4.210 14 4 yes 2.912 18 18
1 120 PRO QD 13 no 100.0 99.9 1.777 1.778 0.001 11 5 no 0.066 0 0
1 120 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 123 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 124 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 124 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 125 LEU QB 96 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.120 0 0
1 125 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 126 CYS QB 35 no 100.0 99.6 2.598 2.607 0.010 7 0 no 0.152 0 0
1 128 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 132 VAL QG 2 no 100.0 99.9 3.789 3.791 0.002 15 0 no 0.090 0 0
1 133 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 134 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 135 LEU QB 86 no 100.0 100.0 0.351 0.351 0.000 4 1 no 0.000 0 0
1 135 LEU QD 1 no 100.0 100.0 6.648 6.649 0.001 21 7 no 0.044 0 0
1 136 LEU QB 18 no 100.0 100.0 0.935 0.935 0.000 9 0 no 0.026 0 0
1 136 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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