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 |
|
|
635181 |
6f99   |
34218 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f99
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_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 0.557
_Stereo_assign_list.Total_e_high_states 473.775
_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 SER QB 154 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 10 LEU QB 69 no 100.0 99.9 1.233 1.234 0.001 12 5 no 0.083 0 0
1 10 LEU QD 24 no 100.0 99.8 5.750 5.761 0.011 19 5 no 0.092 0 0
1 11 LEU QB 22 no 100.0 99.9 5.302 5.309 0.007 19 4 no 0.085 0 0
1 11 LEU QD 68 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.093 0 0
1 13 LYS QB 129 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 13 LYS QG 96 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.061 0 0
1 15 LEU QB 60 no 100.0 100.0 2.462 2.463 0.001 13 4 no 0.052 0 0
1 15 LEU QD 30 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.065 0 0
1 16 ASN QB 37 no 100.0 99.8 3.183 3.189 0.006 16 5 no 0.069 0 0
1 17 GLN QG 6 no 100.0 99.5 2.874 2.889 0.015 30 10 no 0.089 0 0
1 19 VAL QG 2 no 100.0 100.0 46.460 46.478 0.018 46 8 no 0.122 0 0
1 20 LYS QB 113 no 100.0 99.8 1.790 1.793 0.004 5 0 no 0.068 0 0
1 20 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 22 ILE QG 46 no 100.0 99.9 4.807 4.813 0.007 14 1 no 0.095 0 0
1 23 PHE QB 66 no 100.0 99.9 2.406 2.409 0.003 12 3 no 0.061 0 0
1 24 ASP QB 45 no 100.0 99.9 5.727 5.731 0.005 14 0 no 0.088 0 0
1 26 LEU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 18 no 100.0 99.9 13.907 13.925 0.018 22 0 no 0.084 0 0
1 27 ASN QB 99 no 100.0 99.8 1.269 1.272 0.003 7 0 no 0.067 0 0
1 28 GLU QB 128 no 100.0 99.9 1.889 1.890 0.001 4 0 no 0.062 0 0
1 28 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 29 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 30 CYS QB 71 no 100.0 99.9 1.536 1.538 0.002 11 5 no 0.079 0 0
1 31 ILE QG 73 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.059 0 0
1 32 PHE QB 36 no 100.0 100.0 1.562 1.563 0.000 16 5 no 0.070 0 0
1 33 TYR QB 32 no 100.0 100.0 0.959 0.959 0.000 16 0 no 0.044 0 0
1 34 GLN QG 70 no 100.0 99.9 1.946 1.947 0.002 11 0 no 0.061 0 0
1 36 GLY QA 110 no 100.0 99.8 0.458 0.459 0.001 6 1 no 0.056 0 0
1 37 PHE QB 115 no 100.0 99.9 1.227 1.229 0.001 5 1 no 0.057 0 0
1 38 TRP QB 54 no 100.0 100.0 1.278 1.279 0.000 13 0 no 0.025 0 0
1 39 ILE QG 72 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.062 0 0
1 40 TYR QB 21 no 100.0 99.8 2.592 2.597 0.005 19 4 no 0.090 0 0
1 41 GLU QB 49 no 100.0 99.9 2.981 2.983 0.002 14 4 no 0.067 0 0
1 41 GLU QG 35 no 100.0 99.6 1.313 1.318 0.005 16 4 no 0.071 0 0
1 42 TYR QB 47 no 100.0 100.0 1.095 1.095 0.000 14 2 no 0.000 0 0
1 43 CYS QB 44 no 0.0 0.0 0.000 0.007 0.007 14 0 no 0.068 0 0
1 44 PRO QD 57 no 100.0 99.9 2.065 2.067 0.002 13 2 no 0.059 0 0
1 44 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 ILE QG 125 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 47 GLU QB 151 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 48 PHE QB 10 no 100.0 100.0 1.200 1.201 0.000 24 5 no 0.051 0 0
1 49 VAL QG 9 no 100.0 100.0 47.103 47.114 0.011 25 2 no 0.096 0 0
1 50 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.065 0 0
1 52 HIS QB 74 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.054 0 0
1 53 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 54 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 34 no 10.0 0.0 0.000 0.009 0.009 16 4 no 0.083 0 0
1 58 LYS QG 87 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.072 0 0
1 60 GLY QA 100 no 100.0 99.9 1.908 1.910 0.001 7 2 no 0.063 0 0
1 61 GLU QB 112 no 100.0 99.9 0.711 0.712 0.001 5 0 no 0.048 0 0
1 61 GLU QG 107 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 62 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 53 no 100.0 99.8 1.738 1.742 0.003 13 0 no 0.085 0 0
1 67 GLU QB 147 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0
1 69 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.053 0 0
1 69 LEU QD 12 no 0.0 0.0 0.000 0.008 0.008 24 8 no 0.089 0 0
1 71 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ARG QG 122 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.069 0 0
1 73 LEU QB 42 no 100.0 99.9 2.112 2.114 0.001 15 7 no 0.073 0 0
1 73 LEU QD 7 no 100.0 0.0 0.000 0.008 0.008 28 10 no 0.089 0 0
1 74 GLY QA 20 no 100.0 99.5 1.123 1.128 0.005 19 2 no 0.089 0 0
1 75 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.066 0 0
1 75 LYS QG 146 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 76 PRO QB 81 no 100.0 99.9 2.453 2.456 0.004 9 2 no 0.073 0 0
1 76 PRO QD 17 no 100.0 99.7 1.885 1.890 0.005 22 0 no 0.080 0 0
1 76 PRO QG 106 no 100.0 99.9 2.302 2.304 0.002 6 0 no 0.081 0 0
1 77 LYS QD 98 no 100.0 99.7 0.748 0.750 0.002 7 0 no 0.059 0 0
1 77 LYS QG 79 no 100.0 99.8 3.996 4.002 0.006 9 0 no 0.076 0 0
1 79 ASN QB 15 no 100.0 99.8 5.844 5.859 0.014 23 6 no 0.079 0 0
1 80 VAL QG 4 no 100.0 99.9 20.910 20.921 0.011 33 9 no 0.085 0 0
1 81 GLU QB 114 no 100.0 99.9 4.662 4.665 0.003 5 1 no 0.063 0 0
1 81 GLU QG 90 no 100.0 99.8 3.401 3.409 0.007 8 3 no 0.074 0 0
1 82 GLU QG 111 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.065 0 0
1 83 ARG QD 65 no 0.0 0.0 0.000 0.004 0.004 12 2 no 0.071 0 0
1 84 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 84 GLU QG 121 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.069 0 0
1 85 PHE QB 38 no 100.0 100.0 0.434 0.434 0.000 16 6 no 0.000 0 0
1 86 GLU QB 29 no 100.0 100.0 3.277 3.278 0.001 18 7 no 0.066 0 0
1 87 LEU QB 61 no 100.0 100.0 0.895 0.895 0.000 13 5 no 0.000 0 0
1 87 LEU QD 67 no 0.0 0.0 0.000 0.004 0.004 12 4 no 0.076 0 0
1 88 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LEU QD 93 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.074 0 0
1 89 TYR QB 52 no 100.0 99.9 0.538 0.538 0.000 13 0 no 0.051 0 0
1 90 ASP QB 86 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.060 0 0
1 93 GLY QA 51 no 100.0 99.5 2.007 2.017 0.011 13 0 no 0.103 0 0
1 95 TYR QB 59 no 100.0 99.6 2.184 2.193 0.009 13 4 no 0.086 0 0
1 96 ILE QG 85 no 100.0 100.0 1.233 1.234 0.000 8 0 no 0.048 0 0
1 97 SER QB 14 no 100.0 99.5 2.060 2.070 0.010 23 3 no 0.077 0 0
1 98 GLU QG 78 no 100.0 99.9 3.567 3.572 0.005 9 0 no 0.077 0 0
1 99 ILE QG 31 no 100.0 99.9 4.982 4.986 0.005 17 3 no 0.064 0 0
1 100 ILE QG 48 no 100.0 99.9 4.682 4.686 0.003 14 3 no 0.066 0 0
1 101 GLY QA 64 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.063 0 0
1 102 SER QB 40 no 100.0 99.6 1.041 1.045 0.004 15 2 no 0.078 0 0
1 104 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 105 ILE QG 63 no 100.0 99.8 2.583 2.589 0.006 12 0 no 0.086 0 0
1 106 CYS QB 13 no 100.0 99.8 3.174 3.180 0.006 23 2 no 0.071 0 0
1 107 ASP QB 143 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.069 0 0
1 108 VAL QG 104 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.052 0 0
1 110 GLY QA 50 no 100.0 99.8 1.056 1.058 0.002 13 0 no 0.078 0 0
1 114 MET QB 27 no 100.0 99.9 6.128 6.135 0.007 18 3 no 0.070 0 0
1 114 MET QG 11 no 100.0 99.9 12.270 12.280 0.009 24 6 no 0.072 0 0
1 115 VAL QG 1 no 100.0 100.0 66.621 66.647 0.026 58 16 no 0.103 0 0
1 116 GLU QG 130 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.064 0 0
1 117 ILE QG 56 no 100.0 99.7 1.166 1.169 0.004 13 2 no 0.069 0 0
1 118 GLN QB 77 no 100.0 99.9 3.340 3.343 0.003 9 0 no 0.077 0 0
1 119 TYR QB 8 no 100.0 100.0 4.413 4.415 0.002 27 1 no 0.077 0 0
1 120 VAL QG 3 no 100.0 100.0 64.728 64.758 0.031 36 12 no 0.111 0 0
1 121 CYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLY QA 80 no 100.0 99.9 1.680 1.681 0.001 9 2 no 0.071 0 0
1 123 GLY QA 82 no 100.0 99.8 1.584 1.586 0.003 9 5 no 0.075 0 0
1 124 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 127 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 128 PRO QB 138 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.070 0 0
1 128 PRO QD 92 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.066 0 0
1 128 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 132 GLN QB 33 no 100.0 99.9 3.158 3.162 0.004 16 2 no 0.080 0 0
1 132 GLN QG 19 no 100.0 99.7 3.587 3.597 0.010 21 4 no 0.087 0 0
1 133 TRP QB 76 no 100.0 99.8 2.333 2.337 0.005 9 0 no 0.079 0 0
1 134 VAL QG 28 no 0.0 0.0 0.000 0.005 0.005 18 4 no 0.125 0 0
1 135 ARG QD 26 no 100.0 99.5 1.291 1.298 0.007 18 2 no 0.110 0 0
1 135 ARG QG 103 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.056 0 0
1 136 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 GLU QG 16 no 100.0 99.6 2.214 2.223 0.009 22 0 no 0.073 0 0
1 138 LYS QG 55 no 100.0 98.6 0.908 0.921 0.013 13 1 no 0.088 0 0
1 139 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 140 CYS QB 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 141 VAL QG 5 no 100.0 99.9 25.318 25.336 0.018 32 6 no 0.088 0 0
1 143 GLU QB 39 no 100.0 99.9 1.566 1.568 0.002 15 2 no 0.060 0 0
1 145 GLN QB 23 no 100.0 99.9 6.233 6.238 0.005 19 5 no 0.082 0 0
1 145 GLN QG 41 no 100.0 99.9 0.754 0.755 0.001 15 5 no 0.057 0 0
1 146 VAL QG 84 no 5.0 0.0 0.000 0.002 0.002 8 0 no 0.095 0 0
1 148 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 PRO QB 62 no 100.0 99.6 2.023 2.030 0.007 12 0 no 0.087 0 0
1 149 PRO QD 75 no 100.0 99.8 0.549 0.551 0.001 9 0 no 0.056 0 0
1 149 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 150 GLU QG 102 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.099 0 0
1 151 LEU QB 119 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.072 0 0
1 151 LEU QD 101 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 152 CYS QB 118 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 153 ASN QB 117 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.072 0 0
1 154 LEU QB 83 no 100.0 100.0 1.752 1.752 0.000 8 0 no 0.044 0 0
1 154 LEU QD 89 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.089 0 0
1 155 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.037 0 0
1 156 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 156 LEU QD 25 no 0.0 0.0 0.000 0.013 0.013 18 2 no 0.100 0 0
1 157 LEU QD 43 no 95.0 0.0 0.000 0.006 0.006 14 0 no 0.089 0 0
1 159 LYS QB 58 no 100.0 99.9 1.555 1.557 0.002 13 4 no 0.071 0 0
1 159 LYS QG 109 no 100.0 100.0 4.165 4.167 0.002 6 1 no 0.067 0 0
1 160 ASN QB 133 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
stop_
save_
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