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 |
|
|
427215 |
2hi6   |
7228 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hi6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_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 0.306
_Stereo_assign_list.Total_e_high_states 34.424
_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 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 3 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 3 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 PHE QB 49 no 100.0 97.8 0.131 0.134 0.003 12 4 no 0.154 0 0
1 6 CYS QB 37 no 60.0 97.0 0.068 0.071 0.002 14 9 no 0.166 0 0
1 7 ARG QB 114 no 85.0 91.1 0.018 0.019 0.002 6 0 no 0.097 0 0
1 7 ARG QG 53 no 45.0 100.0 0.218 0.218 0.000 11 2 no 0.028 0 0
1 9 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QB 73 no 100.0 99.7 0.257 0.258 0.001 10 4 no 0.100 0 0
1 11 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.050 0 0
1 12 GLY QA 140 no 45.0 93.8 0.014 0.015 0.001 4 2 no 0.100 0 0
1 13 ARG QG 113 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 16 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.068 0 0
1 17 GLU QB 32 no 90.0 95.4 0.407 0.427 0.020 15 4 no 0.220 0 0
1 19 LEU QB 72 no 5.0 100.0 0.001 0.001 0.000 10 4 no 0.000 0 0
1 19 LEU QD 15 no 80.0 99.5 0.654 0.658 0.003 30 7 no 0.104 0 0
1 20 VAL QG 18 no 40.0 87.6 0.049 0.056 0.007 24 3 no 0.291 0 0
1 22 LYS QD 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 22 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 23 GLU QB 61 no 95.0 97.6 0.186 0.191 0.005 10 0 no 0.152 0 0
1 23 GLU QG 112 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 25 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 SER QB 28 no 55.0 82.8 0.189 0.229 0.039 17 4 no 0.444 0 0
1 27 PHE QB 145 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 28 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 28 LEU QD 23 no 70.0 100.0 1.093 1.094 0.000 20 4 no 0.044 0 0
1 30 GLY QA 138 no 55.0 91.3 0.003 0.003 0.000 4 1 no 0.070 0 0
1 31 ILE QG 111 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.138 0 0
1 32 ASP QB 22 no 15.0 90.7 0.014 0.015 0.001 20 2 no 0.103 0 0
1 33 LYS QB 65 no 95.0 99.9 0.169 0.169 0.000 10 2 no 0.050 0 0
1 33 LYS QD 64 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.064 0 0
1 33 LYS QG 42 no 85.0 99.4 0.296 0.298 0.002 13 6 no 0.162 0 0
1 34 GLU QB 110 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 34 GLU QG 27 no 100.0 0.0 0.000 0.010 0.010 18 8 no 0.218 0 0
1 36 GLY QA 30 no 100.0 100.0 0.001 0.001 0.000 16 9 no 0.069 0 0
1 37 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 VAL QG 2 no 85.0 99.7 0.871 0.873 0.003 45 10 no 0.101 0 0
1 39 LYS QB 54 no 100.0 99.8 0.002 0.002 0.000 11 4 no 0.167 0 0
1 39 LYS QD 108 no 0.0 0.0 0.000 0.014 0.014 6 0 no 0.388 0 0
1 39 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 LYS QG 34 no 100.0 100.0 0.224 0.224 0.000 14 3 no 0.005 0 0
1 40 GLU QB 40 no 95.0 99.2 0.417 0.420 0.004 13 4 no 0.110 0 0
1 40 GLU QG 60 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.199 0 0
1 41 ASP QB 107 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.154 0 0
1 42 CYS QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ILE QG 130 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 45 LYS QB 76 no 85.0 90.0 0.140 0.155 0.016 9 0 no 0.266 0 0
1 45 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 46 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QB 77 no 100.0 100.0 0.494 0.494 0.000 9 5 no 0.000 0 0
1 47 GLU QG 63 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.163 0 0
1 49 VAL QG 12 no 95.0 99.8 0.521 0.522 0.001 35 15 no 0.101 0 0
1 51 GLY QA 71 no 85.0 98.3 0.228 0.232 0.004 10 4 no 0.099 0 0
1 52 ARG QB 92 no 65.0 91.0 0.019 0.021 0.002 7 0 no 0.124 0 0
1 52 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 52 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 53 ILE QG 48 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.087 0 0
1 54 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 LEU QD 5 no 95.0 100.0 1.948 1.948 0.001 39 5 no 0.087 0 0
1 55 VAL QG 10 no 100.0 93.9 0.000 0.000 0.000 35 3 no 0.014 0 0
1 56 PHE QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 57 PRO QB 118 no 25.0 99.8 0.027 0.027 0.000 5 1 no 0.024 0 0
1 57 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 57 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 64 VAL QG 25 no 15.0 89.2 0.001 0.001 0.000 19 4 no 0.034 0 0
1 66 SER QB 46 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.082 0 0
1 69 LEU QB 115 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.039 0 0
1 69 LEU QD 8 no 80.0 100.0 3.038 3.038 0.001 37 6 no 0.054 0 0
1 70 LEU QB 43 no 100.0 99.8 0.882 0.884 0.001 12 1 no 0.122 0 0
1 70 LEU QD 6 no 100.0 100.0 2.627 2.627 0.000 39 10 no 0.014 0 0
1 71 ASN QD 55 no 100.0 96.3 0.235 0.244 0.009 11 6 no 0.263 0 0
1 72 LEU QB 33 no 100.0 100.0 0.505 0.505 0.000 14 1 no 0.008 0 0
1 72 LEU QD 1 no 100.0 100.0 1.262 1.262 0.000 46 11 no 0.041 0 0
1 73 ARG QB 29 no 50.0 88.1 0.035 0.040 0.005 16 2 no 0.168 0 0
1 73 ARG QD 21 no 0.0 0.0 0.000 0.003 0.003 22 8 no 0.168 0 0
1 74 LYS QG 79 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.163 0 0
1 75 ASN QB 70 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.177 0 0
1 75 ASN QD 24 no 20.0 94.6 0.009 0.009 0.000 20 8 no 0.075 0 0
1 77 VAL QG 4 no 100.0 100.0 2.181 2.181 0.000 40 14 no 0.007 0 0
1 79 PRO QB 26 no 100.0 100.0 0.903 0.903 0.000 18 4 no 0.025 0 0
1 79 PRO QD 74 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.101 0 0
1 79 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
1 80 LYS QB 38 no 100.0 97.3 0.358 0.368 0.010 13 0 no 0.140 0 0
1 80 LYS QD 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.068 0 0
1 80 LYS QG 31 no 20.0 93.9 0.011 0.012 0.001 15 4 no 0.075 0 0
1 82 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASN QB 84 no 100.0 99.7 0.535 0.537 0.002 8 1 no 0.112 0 0
1 84 ASN QD 52 no 5.0 97.0 0.013 0.014 0.000 11 0 no 0.067 0 0
1 85 LYS QB 39 no 95.0 25.1 0.001 0.003 0.002 13 1 no 0.133 0 0
1 85 LYS QD 59 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.050 0 0
1 86 LYS QB 102 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.121 0 0
1 86 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.079 0 0
1 88 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 90 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 93 VAL QG 16 no 100.0 100.0 1.902 1.903 0.000 28 4 no 0.041 0 0
1 97 MET QB 41 no 100.0 99.7 0.211 0.211 0.001 13 5 no 0.070 0 0
1 97 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 99 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 100 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 101 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 101 PRO QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 102 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QD 13 no 60.0 99.8 0.681 0.683 0.001 34 1 no 0.112 0 0
1 103 VAL QG 20 no 75.0 97.3 0.044 0.046 0.001 22 6 no 0.067 0 0
1 104 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.028 0 0
1 105 VAL QG 9 no 70.0 99.6 0.628 0.630 0.003 36 12 no 0.135 0 0
1 106 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 107 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.045 0 0
1 108 GLU QB 75 no 100.0 97.1 0.310 0.319 0.009 9 0 no 0.334 0 0
1 108 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LYS QB 58 no 100.0 95.6 0.350 0.367 0.016 10 0 no 0.156 0 0
1 109 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 110 PHE QB 93 no 100.0 100.0 0.090 0.090 0.000 7 2 no 0.000 0 0
1 111 PHE QB 83 no 100.0 99.5 0.192 0.193 0.001 8 1 no 0.060 0 0
1 112 GLU QB 51 no 65.0 76.4 0.072 0.095 0.022 11 0 no 0.238 0 0
1 112 GLU QG 78 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.159 0 0
1 114 VAL QG 14 no 100.0 100.0 3.420 3.420 0.000 33 13 no 0.032 0 0
1 115 LYS QD 98 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.209 0 0
1 115 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 117 GLY QA 139 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.083 0 0
1 118 ASP QB 116 no 100.0 100.0 0.336 0.336 0.000 6 2 no 0.025 0 0
1 119 ARG QB 57 no 75.0 26.4 0.003 0.012 0.008 10 0 no 0.241 0 0
1 119 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.075 0 0
1 120 VAL QG 7 no 25.0 95.8 0.029 0.030 0.001 38 7 no 0.080 0 0
1 121 VAL QG 17 no 95.0 99.9 2.731 2.733 0.001 24 0 no 0.109 0 0
1 122 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.020 0 0
1 123 ASN QB 96 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 123 ASN QD 47 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.131 0 0
1 126 GLU QB 87 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.131 0 0
1 127 GLY QA 91 no 100.0 100.0 0.182 0.182 0.000 7 0 no 0.022 0 0
1 129 VAL QG 3 no 10.0 98.6 0.109 0.111 0.002 44 16 no 0.166 0 0
1 130 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 LEU QD 11 no 90.0 100.0 1.571 1.572 0.001 35 6 no 0.063 0 0
1 132 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 133 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QG 66 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.196 0 0
stop_
save_
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