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 |
|
|
436721 |
2k1g   |
15603 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k1g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_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 0.057
_Stereo_assign_list.Total_e_high_states 196.093
_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 ASN QB 142 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 3 VAL QG 19 no 100.0 100.0 17.402 17.404 0.002 18 6 no 0.101 0 0
1 4 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 VAL QG 11 no 100.0 100.0 8.477 8.478 0.001 29 7 no 0.066 0 0
1 6 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 6 LYS QD 40 no 95.0 100.0 0.397 0.397 0.000 12 4 no 0.040 0 0
1 6 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 6 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 8 ARG QB 141 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.101 0 0
1 8 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 8 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ILE QG 22 no 100.0 100.0 0.687 0.687 0.000 16 1 no 0.000 0 0
1 10 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 10 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 GLN QE 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 15 ASP QB 25 no 40.0 99.2 0.770 0.776 0.006 15 0 no 0.133 0 0
1 16 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 17 LYS QB 31 no 100.0 98.5 0.161 0.163 0.002 14 4 no 0.215 0 0
1 17 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 17 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 VAL QG 6 no 100.0 100.0 6.368 6.368 0.000 34 6 no 0.038 0 0
1 20 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 TYR QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QB 47 no 100.0 100.0 0.098 0.098 0.000 11 6 no 0.000 0 0
1 22 ARG QG 52 no 100.0 99.5 0.105 0.105 0.001 10 2 no 0.085 0 0
1 23 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 25 GLY QA 59 no 95.0 99.9 0.453 0.453 0.001 9 2 no 0.094 0 0
1 28 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.038 0 0
1 28 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 28 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 GLY QA 55 no 85.0 99.8 0.176 0.177 0.000 10 5 no 0.054 0 0
1 31 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 32 ASP QB 67 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.177 0 0
1 33 CYS QB 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.054 0 0
1 34 SER QB 140 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.128 0 0
1 36 PHE QB 39 no 100.0 100.0 1.095 1.095 0.000 12 3 no 0.041 0 0
1 37 VAL QG 15 no 100.0 99.9 4.670 4.673 0.002 23 8 no 0.067 0 0
1 38 GLN QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QE 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 38 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ARG QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 39 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0
1 41 PHE QB 42 no 80.0 99.2 0.098 0.099 0.001 12 7 no 0.087 0 0
1 42 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ARG QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 57 no 90.0 99.6 0.182 0.183 0.001 9 0 no 0.084 0 0
1 43 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.093 0 0
1 45 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.017 0 0
1 47 LEU QB 18 no 90.0 99.5 0.173 0.174 0.001 20 11 no 0.087 0 0
1 47 LEU QD 10 no 100.0 99.9 3.475 3.479 0.004 31 12 no 0.095 0 0
1 48 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 49 LEU QD 14 no 100.0 100.0 9.251 9.252 0.000 28 12 no 0.062 0 0
1 50 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 50 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 50 PRO QG 139 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 55 GLU QB 58 no 100.0 100.0 1.258 1.258 0.000 9 2 no 0.000 0 0
1 56 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLN QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLN QE 30 no 100.0 100.0 2.348 2.349 0.001 14 4 no 0.071 0 0
1 57 GLN QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 38 no 0.0 0.0 0.000 0.001 0.001 12 2 no 0.096 0 0
1 59 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 60 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.094 0 0
1 61 LYS QB 35 no 100.0 100.0 1.024 1.025 0.000 13 2 no 0.094 0 0
1 62 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 63 VAL QG 2 no 100.0 99.9 10.317 10.323 0.007 39 9 no 0.138 0 0
1 64 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 65 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 65 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASN QB 16 no 100.0 100.0 2.435 2.436 0.001 22 8 no 0.061 0 0
1 67 ASN QD 138 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 LEU QB 72 no 100.0 100.0 0.806 0.806 0.000 8 3 no 0.000 0 0
1 68 LEU QD 7 no 100.0 100.0 11.163 11.164 0.001 34 10 no 0.077 0 0
1 69 ARG QB 29 no 100.0 100.0 0.205 0.205 0.000 14 4 no 0.025 0 0
1 69 ARG QD 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 71 GLY QA 60 no 100.0 100.0 0.241 0.241 0.000 9 5 no 0.028 0 0
1 72 ASP QB 32 no 0.0 0.0 0.000 0.000 0.000 14 6 no 0.055 0 0
1 73 LEU QB 36 no 100.0 100.0 0.049 0.049 0.000 13 6 no 0.000 0 0
1 73 LEU QD 8 no 100.0 100.0 6.835 6.836 0.000 33 16 no 0.060 0 0
1 74 VAL QG 1 no 100.0 100.0 14.507 14.508 0.000 41 12 no 0.067 0 0
1 75 LEU QB 17 no 100.0 99.9 0.490 0.490 0.000 20 7 no 0.053 0 0
1 75 LEU QD 12 no 100.0 100.0 15.420 15.421 0.001 28 8 no 0.082 0 0
1 76 PHE QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 ARG QD 143 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 77 ARG QG 46 no 85.0 100.0 0.407 0.407 0.000 11 4 no 0.030 0 0
1 82 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 83 ARG QB 50 no 0.0 0.0 0.000 0.001 0.001 10 2 no 0.071 0 0
1 83 ARG QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 84 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 85 VAL QG 13 no 100.0 100.0 12.943 12.945 0.002 28 10 no 0.061 0 0
1 86 GLY QA 28 no 100.0 99.9 1.380 1.381 0.001 15 9 no 0.065 0 0
1 87 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 TYR QB 45 no 70.0 100.0 0.091 0.091 0.000 11 4 no 0.015 0 0
1 89 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.035 0 0
1 91 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ASN QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLN QB 27 no 100.0 100.0 0.106 0.106 0.000 15 4 no 0.002 0 0
1 93 GLN QE 95 no 45.0 99.0 0.017 0.017 0.000 6 2 no 0.043 0 0
1 93 GLN QG 37 no 100.0 99.8 1.355 1.358 0.003 12 0 no 0.090 0 0
1 94 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.010 0 0
1 95 VAL QG 5 no 100.0 100.0 6.383 6.383 0.000 34 3 no 0.026 0 0
1 96 HIS QB 44 no 100.0 100.0 1.241 1.241 0.000 11 4 no 0.041 0 0
1 98 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 VAL QG 4 no 100.0 100.0 8.070 8.071 0.001 36 7 no 0.105 0 0
1 104 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 106 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 MET QG 21 no 65.0 100.0 0.283 0.283 0.000 16 0 no 0.032 0 0
1 109 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 110 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 111 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 TYR QB 111 no 90.0 100.0 0.011 0.011 0.000 4 0 no 0.000 0 0
1 113 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 LYS QB 34 no 100.0 100.0 2.081 2.081 0.000 13 0 no 0.048 0 0
1 114 LYS QG 43 no 100.0 100.0 2.245 2.246 0.000 11 0 no 0.049 0 0
1 115 LYS QG 26 no 100.0 100.0 4.146 4.147 0.001 15 2 no 0.079 0 0
1 116 ARG QB 23 no 100.0 100.0 2.202 2.202 0.000 16 5 no 0.045 0 0
1 116 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 116 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 ASN QB 20 no 100.0 100.0 0.463 0.463 0.000 17 9 no 0.030 0 0
1 118 ASN QD 56 no 0.0 0.0 0.000 0.000 0.000 10 10 no 0.053 0 0
1 119 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 119 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 121 ARG QB 24 no 100.0 99.8 0.772 0.773 0.001 16 7 no 0.098 0 0
1 121 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 121 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 122 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.036 0 0
1 123 VAL QG 9 no 100.0 100.0 15.704 15.704 0.000 32 9 no 0.048 0 0
1 124 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 124 LEU QD 3 no 100.0 100.0 14.999 15.000 0.001 37 13 no 0.050 0 0
1 125 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.055 0 0
1 128 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.031 0 0
1 129 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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