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 |
|
|
561318 |
2m0t   |
18824 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.498
_Stereo_assign_list.Total_e_high_states 89.741
_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 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 3 ASP QB 40 no 85.0 0.0 0.000 0.012 0.012 10 4 no 0.144 0 0
1 4 PRO QB 107 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.158 0 0
1 4 PRO QD 39 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.144 0 0
1 4 PRO QG 67 no 100.0 100.0 2.339 2.339 0.000 6 1 no 0.027 0 0
1 5 PHE QB 20 no 100.0 98.6 4.872 4.939 0.067 14 4 no 0.721 0 2
1 8 LEU QB 52 no 80.0 81.3 1.472 1.810 0.338 8 3 yes 1.069 2 9
1 8 LEU QD 77 yes 80.0 90.6 0.738 0.815 0.077 5 2 no 0.858 0 2
1 9 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.039 0 0
1 9 PRO QD 25 no 90.0 98.4 1.288 1.309 0.021 13 4 no 0.404 0 0
1 9 PRO QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 CYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 13 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 14 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 6 no 5.0 0.0 0.000 0.006 0.006 20 4 no 0.106 0 0
1 15 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 15 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 16 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 19 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.120 0 0
1 17 GLY QA 21 no 100.0 99.8 0.954 0.956 0.002 14 8 no 0.092 0 0
1 18 PRO QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 18 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0
1 18 PRO QG 44 no 100.0 100.0 3.412 3.414 0.002 9 5 no 0.132 0 0
1 19 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ASN QD 106 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.132 0 0
1 20 GLY QA 38 no 95.0 99.2 0.872 0.879 0.007 10 4 no 0.154 0 0
1 21 TYR QB 7 no 100.0 99.6 3.793 3.809 0.016 19 2 no 0.147 0 0
1 22 GLY QA 145 no 100.0 0.0 0.000 0.012 0.012 2 2 no 0.485 0 0
1 23 PHE QB 3 no 100.0 99.9 3.350 3.354 0.005 24 8 no 0.102 0 0
1 24 HIS QB 4 no 100.0 99.9 0.975 0.976 0.001 22 8 no 0.121 0 0
1 25 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 28 GLU QB 66 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.071 0 0
1 28 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.111 0 0
1 29 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QG 65 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 31 LYS QB 98 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.127 0 0
1 31 LYS QD 139 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.136 0 0
1 31 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 31 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
1 32 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.088 0 0
1 32 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 33 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QE 136 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 34 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 35 TYR QB 16 no 100.0 99.9 1.588 1.590 0.001 14 0 no 0.101 0 0
1 36 ILE QG 24 no 100.0 99.4 1.095 1.101 0.006 13 4 no 0.216 0 0
1 37 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 LEU QB 8 no 100.0 100.0 1.524 1.524 0.000 18 8 no 0.007 0 0
1 38 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.040 0 0
1 39 VAL QG 18 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.102 0 0
1 40 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 13 no 95.0 98.1 1.185 1.207 0.022 15 2 no 0.485 0 0
1 41 PRO QB 113 no 100.0 99.6 0.499 0.501 0.002 3 0 no 0.106 0 0
1 41 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QG 133 no 0.0 0.0 0.000 0.026 0.026 2 0 no 0.228 0 0
1 43 SER QB 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 44 PRO QB 11 no 100.0 100.0 3.219 3.219 0.000 15 1 no 0.019 0 0
1 44 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 46 GLU QB 26 no 100.0 99.0 1.510 1.525 0.015 12 0 no 0.389 0 0
1 46 GLU QG 15 no 85.0 61.9 0.426 0.688 0.262 14 0 yes 1.154 1 8
1 47 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 47 LYS QG 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
1 50 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.068 0 0
1 51 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 LEU QD 71 no 0.0 0.0 0.000 0.012 0.012 6 4 no 0.211 0 0
1 53 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 54 ASP QB 5 no 90.0 78.5 0.420 0.535 0.115 21 8 no 0.856 0 4
1 55 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QB 9 no 100.0 100.0 0.544 0.545 0.000 16 5 no 0.067 0 0
1 56 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 VAL QG 28 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.078 0 0
1 58 GLU QB 31 no 100.0 98.8 0.792 0.801 0.010 11 2 no 0.137 0 0
1 58 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 62 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 63 ASN QB 62 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.205 0 0
1 63 ASN QD 51 no 95.0 99.5 2.084 2.094 0.010 8 2 no 0.356 0 0
1 64 VAL QG 1 no 100.0 100.0 21.790 21.799 0.009 53 12 no 0.268 0 0
1 65 GLU QB 76 no 95.0 91.0 0.567 0.623 0.056 5 0 yes 1.004 1 1
1 65 GLU QG 41 no 100.0 0.0 0.000 0.009 0.009 10 6 no 0.356 0 0
1 66 LYS QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 67 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 67 GLU QG 35 no 0.0 0.0 0.000 0.001 0.001 10 2 no 0.085 0 0
1 69 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 GLN QB 33 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.136 0 0
1 70 GLN QG 37 no 100.0 99.7 1.059 1.062 0.003 10 4 no 0.098 0 0
1 71 GLN QB 23 no 85.0 94.1 2.215 2.355 0.140 13 2 no 0.925 0 3
1 71 GLN QE 144 no 100.0 0.0 0.000 0.109 0.109 2 2 no 0.925 0 3
1 71 GLN QG 45 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
1 72 VAL QG 14 no 55.0 99.3 0.088 0.088 0.001 15 6 no 0.064 0 0
1 73 VAL QG 17 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.133 0 0
1 74 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.025 0 0
1 75 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ARG QB 42 no 100.0 100.0 1.120 1.121 0.000 9 0 no 0.039 0 0
1 77 ARG QD 32 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.064 0 0
1 77 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 12 no 100.0 99.8 1.704 1.708 0.004 15 2 no 0.118 0 0
1 80 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.038 0 0
1 81 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 VAL QG 22 no 100.0 98.5 0.133 0.135 0.002 13 0 no 0.092 0 0
1 84 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 LEU QD 27 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.074 0 0
1 86 LEU QD 36 no 95.0 0.0 0.000 0.007 0.007 10 4 no 0.209 0 0
1 87 VAL QG 2 no 100.0 100.0 18.864 18.869 0.005 28 5 no 0.090 0 0
1 88 VAL QG 58 no 5.0 99.9 0.023 0.023 0.000 7 1 no 0.020 0 0
1 90 PRO QB 123 no 100.0 100.0 0.632 0.632 0.000 2 0 no 0.041 0 0
1 90 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 93 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 94 GLU QB 75 no 95.0 98.5 1.098 1.115 0.016 5 0 no 0.566 0 1
1 94 GLU QG 87 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.140 0 0
1 96 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LEU QD 43 no 100.0 0.0 0.000 0.002 0.002 9 1 no 0.143 0 0
1 97 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLN QG 120 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.152 0 0
1 98 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 99 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0
1 107 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 107 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 108 LEU QD 10 no 100.0 0.0 0.000 0.004 0.004 16 8 no 0.139 0 0
1 109 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ARG QD 119 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.279 0 0
1 109 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 111 GLN QB 118 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.331 0 0
1 112 GLU QG 78 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.209 0 0
1 114 PRO QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 114 PRO QD 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.133 0 0
1 114 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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