NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
626590 |
5yj4   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5yj4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_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 0.677
_Stereo_assign_list.Total_e_high_states 58.662
_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 1 MET QB 115 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 2 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 2 GLN QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 7 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 9 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 9 GLN QG 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 TRP QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 13 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 14 SER QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 15 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.002 0 0
1 16 PRO QB 100 no 80.0 100.0 0.056 0.056 0.000 7 5 no 0.000 0 0
1 16 PRO QD 99 no 100.0 100.0 0.021 0.021 0.000 7 5 no 0.000 0 0
1 16 PRO QG 84 no 100.0 100.0 0.075 0.075 0.000 8 6 no 0.000 0 0
1 17 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 17 LYS QG 158 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 ASN QB 139 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 20 MET QG 94 no 15.0 100.0 0.004 0.004 0.000 7 3 no 0.000 0 0
1 21 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QG 39 no 95.0 26.2 0.000 0.000 0.000 12 0 no 0.006 0 0
1 22 HIS QB 113 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.022 0 0
1 32 VAL QG 112 no 0.0 0.0 0.000 0.002 0.002 5 0 no 0.131 0 0
1 36 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 111 no 5.0 48.7 0.002 0.004 0.002 5 0 no 0.206 0 0
1 37 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 VAL QG 110 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.185 0 0
1 39 TYR QB 78 no 100.0 99.9 0.013 0.013 0.000 8 1 no 0.325 0 0
1 39 TYR QD 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 MET QB 40 no 100.0 0.0 0.000 0.001 0.001 12 1 no 0.139 0 0
1 40 MET QG 156 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 LEU QB 25 yes 90.0 78.1 0.120 0.153 0.034 14 1 no 0.588 0 2
1 41 LEU QD 107 no 100.0 0.0 0.000 0.001 0.001 6 1 no 0.129 0 0
1 42 GLY QA 124 no 0.0 0.0 0.000 0.019 0.019 4 0 no 0.229 0 0
1 43 SER QB 90 no 100.0 100.0 2.287 2.287 0.000 7 0 no 0.027 0 0
1 45 MET QB 21 no 85.0 100.0 0.092 0.092 0.000 15 3 no 0.000 0 0
1 45 MET QG 26 no 30.0 100.0 0.016 0.016 0.000 14 3 no 0.000 0 0
1 46 SER QB 58 no 100.0 100.0 0.148 0.148 0.000 10 0 no 0.000 0 0
1 47 ARG QB 132 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 47 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 47 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 48 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 48 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 48 PRO QG 35 no 100.0 100.0 0.173 0.173 0.000 13 7 no 0.000 0 0
1 49 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 50 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 51 HIS QB 41 no 100.0 100.0 0.620 0.620 0.000 12 2 no 0.039 0 0
1 52 PHE QB 62 no 100.0 100.0 0.381 0.381 0.000 10 2 no 0.039 0 0
1 53 GLY QA 57 no 100.0 100.0 0.005 0.005 0.000 10 0 no 0.074 0 0
1 54 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 55 ASP QB 138 no 100.0 0.0 0.000 0.004 0.004 3 0 no 0.158 0 0
1 56 TYR QB 12 no 100.0 99.9 4.264 4.269 0.005 18 2 no 0.179 0 0
1 57 GLU QB 74 no 95.0 93.7 0.073 0.078 0.005 9 6 no 0.179 0 0
1 57 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 58 ASP QB 77 no 100.0 100.0 0.865 0.865 0.000 8 0 no 0.005 0 0
1 59 ARG QB 123 no 65.0 78.1 0.107 0.137 0.030 4 0 no 0.241 0 0
1 59 ARG QD 71 no 60.0 98.4 0.047 0.048 0.001 9 3 no 0.088 0 0
1 59 ARG QG 70 no 85.0 100.0 0.614 0.614 0.000 9 3 no 0.013 0 0
1 60 TYR QB 46 no 100.0 100.0 0.560 0.560 0.000 11 0 no 0.000 0 0
1 61 TYR QB 10 no 100.0 100.0 0.214 0.214 0.000 18 1 no 0.000 0 0
1 62 ARG QB 8 no 100.0 100.0 0.595 0.595 0.000 19 6 no 0.000 0 0
1 62 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 62 ARG QG 7 no 60.0 100.0 0.055 0.055 0.000 20 8 no 0.000 0 0
1 63 GLU QB 134 no 100.0 100.0 0.074 0.074 0.000 4 2 no 0.278 0 0
1 63 GLU QG 32 no 100.0 99.1 0.143 0.144 0.001 13 3 no 0.045 0 0
1 64 ASN QB 155 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 ASN QD 131 no 45.0 99.9 0.061 0.061 0.000 4 1 no 0.030 0 0
1 65 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 65 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 66 HIS QB 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 ARG QB 53 no 60.0 97.9 0.028 0.028 0.001 11 6 no 0.109 0 0
1 67 ARG QD 85 no 100.0 99.4 0.102 0.102 0.001 8 7 no 0.109 0 0
1 67 ARG QG 36 no 100.0 100.0 0.158 0.158 0.000 13 9 no 0.000 0 0
1 69 PRO QB 72 no 100.0 100.0 0.002 0.002 0.000 9 4 no 0.000 0 0
1 69 PRO QD 64 no 100.0 100.0 0.096 0.096 0.000 10 6 no 0.000 0 0
1 69 PRO QG 117 no 100.0 100.0 0.250 0.250 0.000 5 4 no 0.000 0 0
1 70 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QB 56 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.026 0 0
1 71 GLN QE 89 no 45.0 98.4 0.135 0.137 0.002 7 0 no 0.160 0 0
1 72 VAL QG 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 TYR QB 122 no 100.0 100.0 0.125 0.125 0.000 4 0 no 0.000 0 0
1 74 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 PRO QB 141 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 76 PRO QG 108 no 100.0 100.0 0.765 0.765 0.000 6 2 no 0.006 0 0
1 77 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.008 0 0
1 83 GLN QG 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 ASN QB 48 no 95.0 100.0 2.069 2.070 0.001 11 1 no 0.059 0 0
1 85 ASN QB 92 no 100.0 99.9 0.126 0.126 0.000 7 1 no 0.059 0 0
1 87 VAL QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 HIS QB 137 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 89 ASP QB 87 no 100.0 100.0 0.287 0.287 0.000 7 0 no 0.000 0 0
1 90 CYS QB 69 no 100.0 100.0 0.200 0.200 0.000 9 1 no 0.005 0 0
1 91 VAL QG 4 no 100.0 97.8 3.380 3.456 0.076 21 3 no 0.216 0 0
1 92 ASN QB 29 no 100.0 0.0 0.000 0.008 0.008 13 2 no 0.241 0 0
1 93 ILE QG 45 no 60.0 61.0 0.047 0.076 0.030 11 0 no 0.279 0 0
1 95 ILE QG 55 no 100.0 100.0 1.638 1.638 0.000 10 0 no 0.000 0 0
1 96 LYS QB 13 no 100.0 99.7 0.295 0.296 0.001 18 8 no 0.075 0 0
1 96 LYS QD 154 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 96 LYS QG 42 no 100.0 99.6 0.102 0.102 0.000 12 4 no 0.050 0 0
1 97 GLN QB 52 no 100.0 100.0 2.505 2.506 0.001 11 5 no 0.075 0 0
1 97 GLN QG 96 no 25.0 100.0 0.007 0.007 0.000 7 4 no 0.000 0 0
1 98 HIS QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 VAL QG 18 no 100.0 100.0 0.614 0.614 0.000 15 0 no 0.000 0 0
1 105 LYS QB 31 no 85.0 24.9 0.014 0.057 0.043 13 3 no 0.252 0 0
1 105 LYS QG 20 no 100.0 99.7 1.698 1.702 0.005 15 3 no 0.117 0 0
1 106 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 107 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.079 0 0
1 108 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 108 ASN QD 153 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 109 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 GLU QB 22 no 95.0 98.8 0.759 0.768 0.009 15 5 no 0.289 0 0
1 111 GLU QG 43 no 100.0 33.9 0.013 0.038 0.025 12 5 no 0.289 0 0
1 113 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 VAL QG 119 no 100.0 0.3 0.000 0.037 0.037 4 0 no 0.236 0 0
1 115 LYS QB 1 no 100.0 0.0 0.000 0.000 0.000 33 16 no 0.000 0 0
1 115 LYS QG 17 no 100.0 95.1 0.453 0.476 0.023 16 7 no 0.180 0 0
1 116 MET QB 6 no 100.0 76.0 0.334 0.440 0.106 21 11 no 0.251 0 0
1 116 MET QG 5 no 95.0 41.0 0.021 0.051 0.030 21 11 no 0.186 0 0
1 117 MET QB 14 no 100.0 100.0 0.323 0.323 0.000 17 4 no 0.000 0 0
1 117 MET QG 2 no 100.0 100.0 7.067 7.067 0.000 26 15 no 0.036 0 0
1 118 GLU QB 16 no 100.0 100.0 2.708 2.708 0.000 16 6 no 0.036 0 0
1 118 GLU QG 15 no 100.0 100.0 1.269 1.269 0.000 17 6 no 0.005 0 0
1 119 ARG QB 75 no 100.0 94.1 0.444 0.472 0.028 9 7 no 0.194 0 0
1 119 ARG QD 54 no 100.0 94.1 0.444 0.472 0.028 11 7 no 0.194 0 0
1 119 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 120 VAL QG 11 no 100.0 98.9 0.943 0.954 0.011 18 2 no 0.118 0 0
1 121 VAL QG 24 no 100.0 99.3 1.281 1.290 0.009 14 1 no 0.126 0 0
1 122 GLU QB 148 no 100.0 100.0 0.012 0.012 0.000 2 1 no 0.000 0 0
1 122 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLN QB 91 no 100.0 99.3 0.071 0.071 0.000 7 1 no 0.084 0 0
1 123 GLN QG 133 no 70.0 99.5 0.359 0.361 0.002 4 2 no 0.067 0 0
1 124 MET QB 27 no 100.0 100.0 0.900 0.900 0.000 14 4 no 0.000 0 0
1 124 MET QG 93 no 85.0 100.0 0.001 0.001 0.000 7 3 no 0.000 0 0
1 125 CYS QB 152 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 126 ILE QG 60 no 100.0 35.9 0.002 0.005 0.004 10 1 no 0.139 0 0
1 129 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 GLU QB 9 no 75.0 99.6 0.584 0.586 0.002 19 8 no 0.088 0 0
1 130 GLU QG 28 no 100.0 99.7 0.413 0.414 0.001 14 6 no 0.091 0 0
1 131 ARG QB 3 no 100.0 97.4 1.671 1.716 0.045 23 8 no 0.163 0 0
1 131 ARG QD 33 no 100.0 99.3 4.232 4.261 0.030 13 6 no 0.183 0 0
1 131 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 132 GLU QB 135 no 100.0 99.0 0.078 0.078 0.001 3 0 no 0.057 0 0
1 132 GLU QG 68 no 100.0 100.0 0.530 0.530 0.000 9 1 no 0.031 0 0
1 133 SER QB 59 no 100.0 99.9 2.046 2.047 0.001 10 1 no 0.075 0 0
1 134 GLN QB 147 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.052 0 0
1 134 GLN QG 76 no 100.0 99.8 1.485 1.488 0.003 8 0 no 0.073 0 0
1 136 TYR QB 19 no 100.0 99.9 3.211 3.215 0.004 15 3 no 0.088 0 0
1 137 TYR QB 30 no 100.0 29.0 0.001 0.004 0.003 13 3 no 0.088 0 0
1 138 GLN QB 37 no 5.0 100.0 0.001 0.001 0.000 12 0 no 0.000 0 0
1 139 ARG QB 23 no 5.0 100.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 139 ARG QD 82 no 10.0 100.0 0.001 0.001 0.000 8 4 no 0.000 0 0
1 139 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
stop_
save_
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