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 |
|
|
495932 |
2l0w   |
17066 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l0w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 3.5
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 8.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 62.406
_Stereo_assign_list.Total_e_high_states 438.822
_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 7 ARG QD 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 8 ARG QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QD 167 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.184 0 0
1 8 ARG QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 136 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.090 0 0
1 13 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 13 PRO QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QB 164 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.140 0 0
1 14 GLN QE 99 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.090 0 0
1 14 GLN QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 15 ASN QB 132 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.117 0 0
1 15 ASN QD 31 no 100.0 0.0 0.000 0.010 0.010 12 4 no 0.192 0 0
1 17 PHE QB 41 no 100.0 99.2 1.084 1.092 0.009 10 1 no 0.093 0 0
1 17 PHE QD 100 no 70.0 71.2 5.225 7.338 2.113 5 1 yes 3.026 42 42
1 18 LEU QB 51 no 100.0 100.0 1.834 1.834 0.000 10 4 no 0.027 0 0
1 18 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.022 0 0
1 19 ASP QB 14 no 100.0 98.5 0.676 0.686 0.010 15 0 no 0.137 0 0
1 21 ILE QG 24 no 100.0 99.8 3.107 3.112 0.005 13 0 no 0.084 0 0
1 22 ILE QG 82 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 23 ARG QB 129 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.141 0 0
1 23 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LYS QB 18 no 100.0 29.6 2.614 8.831 6.218 15 4 yes 2.491 24 24
1 24 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 24 LYS QE 127 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.117 0 0
1 24 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PHE QD 61 no 60.0 46.4 9.566 20.612 11.046 8 2 yes 3.388 72 84
1 26 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 40 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.130 0 0
1 28 GLN QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLN QG 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 30 ARG QB 172 no 100.0 0.0 0.000 1.334 1.334 2 2 no 0.056 0 0
1 30 ARG QD 159 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 30 ARG QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 16 no 100.0 100.0 4.661 4.661 0.000 15 2 no 0.041 0 0
1 31 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 31 LYS QE 32 no 0.0 0.0 0.000 0.029 0.029 12 6 no 0.276 0 0
1 31 LYS QG 98 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.087 0 0
1 32 PHE QB 39 no 100.0 99.9 0.645 0.645 0.000 10 0 no 0.044 0 0
1 32 PHE QD 50 no 95.0 94.8 59.079 62.328 3.249 10 4 yes 4.142 6 7
1 33 ILE QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ILE QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASN QB 81 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.151 0 0
1 38 ARG QB 80 no 100.0 99.9 0.876 0.876 0.001 6 0 no 0.050 0 0
1 38 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 38 ARG QG 79 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.117 0 0
1 39 VAL QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 41 ASN QB 123 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 42 CYS QB 97 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.096 0 0
1 44 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 45 ILE QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 46 TYR QB 13 no 100.0 99.3 0.938 0.945 0.007 15 0 no 0.088 0 0
1 46 TYR QD 37 no 95.0 92.4 19.778 21.405 1.627 10 0 yes 3.245 7 10
1 47 CYS QB 46 no 100.0 0.0 0.000 0.030 0.030 10 2 no 0.472 0 0
1 48 ASN QB 45 no 100.0 0.0 0.000 0.008 0.008 10 2 no 0.138 0 0
1 48 ASN QD 44 no 100.0 91.1 0.868 0.954 0.085 10 2 yes 1.230 1 1
1 50 GLY QA 22 no 100.0 99.7 2.919 2.928 0.009 14 6 no 0.171 0 0
1 51 PHE QB 137 no 75.0 100.0 0.066 0.066 0.000 3 0 no 0.000 0 0
1 51 PHE QD 9 yes 100.0 99.9 55.722 55.780 0.057 16 4 no 0.472 0 0
1 52 CYS QB 122 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 53 GLU QG 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.037 0 0
1 54 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 LEU QD 1 no 0.0 0.0 0.000 1.920 1.920 24 14 yes 2.453 5 7
1 55 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 56 GLY QA 96 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.284 0 0
1 57 TYR QB 55 no 100.0 99.9 6.459 6.467 0.008 9 3 no 0.096 0 0
1 57 TYR QD 54 yes 100.0 96.0 13.112 13.655 0.543 9 1 yes 1.863 2 9
1 58 SER QB 121 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 59 ARG QB 120 no 100.0 99.9 1.612 1.614 0.001 4 0 no 0.116 0 0
1 59 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0
1 61 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.081 0 0
1 61 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 62 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 63 MET QB 118 no 100.0 100.0 2.360 2.360 0.000 4 0 no 0.059 0 0
1 63 MET QG 20 no 100.0 99.7 0.752 0.754 0.002 14 2 no 0.070 0 0
1 64 GLN QE 153 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.120 0 0
1 65 ARG QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QD 171 no 100.0 0.0 0.000 0.005 0.005 2 2 no 0.110 0 0
1 65 ARG QG 95 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.113 0 0
1 66 PRO QD 94 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.113 0 0
1 66 PRO QG 85 no 100.0 99.6 2.107 2.116 0.009 6 2 no 0.110 0 0
1 67 CYS QB 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 69 CYS QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 PHE QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QD 43 no 95.0 74.5 14.611 19.605 4.994 10 2 yes 3.115 31 48
1 72 LEU QB 53 no 100.0 100.0 1.001 1.001 0.000 10 6 no 0.000 0 0
1 72 LEU QD 4 no 95.0 0.0 0.000 1.370 1.370 20 10 yes 1.370 10 30
1 73 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 76 ARG QB 135 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.145 0 0
1 76 ARG QD 92 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.145 0 0
1 76 ARG QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLN QB 115 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.235 0 0
1 78 GLN QE 134 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.061 0 0
1 80 ARG QB 114 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 80 ARG QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 80 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 84 GLN QB 11 no 100.0 99.9 2.378 2.380 0.002 16 6 no 0.082 0 0
1 84 GLN QE 170 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 84 GLN QG 63 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.107 0 0
1 85 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 87 GLN QE 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 89 LEU QB 48 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.060 0 0
1 89 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.052 0 0
1 90 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 93 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 94 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 95 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 95 ARG QD 74 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.068 0 0
1 95 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QD 144 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.263 0 0
1 96 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LYS QG 143 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.170 0 0
1 97 VAL QG 12 no 100.0 0.0 0.000 0.019 0.019 16 8 no 0.162 0 0
1 98 GLU QB 109 no 100.0 100.0 1.562 1.563 0.001 4 0 no 0.072 0 0
1 98 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 PHE QB 26 no 100.0 99.9 4.270 4.273 0.002 13 6 no 0.048 0 0
1 101 PHE QD 25 yes 100.0 93.7 22.436 23.947 1.511 13 5 yes 1.544 2 15
1 102 TYR QD 173 no 95.0 75.4 0.001 0.001 0.000 1 0 no 0.084 0 0
1 103 ARG QB 58 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.083 0 0
1 104 LYS QB 10 no 100.0 99.8 2.355 2.359 0.004 16 6 no 0.190 0 0
1 104 LYS QD 17 no 100.0 99.7 2.963 2.973 0.009 15 4 no 0.284 0 0
1 104 LYS QE 52 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.097 0 0
1 104 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 109 PHE QB 84 no 100.0 100.0 4.594 4.595 0.001 6 2 no 0.050 0 0
1 109 PHE QD 21 yes 75.0 59.1 14.223 24.055 9.832 14 4 yes 3.005 38 63
1 110 LEU QB 2 no 100.0 98.8 4.402 4.454 0.052 23 6 no 0.229 0 0
1 110 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.071 0 0
1 111 CYS QB 3 no 100.0 16.6 2.338 14.051 11.713 20 5 yes 3.580 16 27
1 112 LEU QB 29 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.114 0 0
1 113 VAL QG 19 no 95.0 0.0 0.000 2.739 2.739 14 2 no 0.075 0 0
1 114 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 115 VAL QG 8 no 100.0 0.0 0.000 0.008 0.008 16 4 no 0.134 0 0
1 116 VAL QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 PRO QG 83 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.049 0 0
1 118 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 119 LYS QB 47 no 100.0 99.9 8.923 8.929 0.006 10 3 no 0.090 0 0
1 119 LYS QD 131 no 100.0 99.9 2.304 2.305 0.001 4 2 no 0.097 0 0
1 119 LYS QE 62 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.090 0 0
1 119 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 120 ASN QB 34 no 100.0 99.8 0.483 0.484 0.001 11 0 no 0.047 0 0
1 120 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 121 GLU QG 71 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.074 0 0
1 122 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLY QA 65 no 100.0 99.7 0.687 0.689 0.002 8 5 no 0.097 0 0
1 125 VAL QG 7 no 0.0 0.0 0.000 0.014 0.014 16 4 no 0.242 0 0
1 126 ILE QG 104 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.194 0 0
1 127 MET QB 27 no 100.0 100.0 1.713 1.714 0.000 12 0 no 0.053 0 0
1 127 MET QG 5 no 100.0 100.0 1.245 1.245 0.000 18 0 no 0.044 0 0
1 128 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 128 PHE QD 28 yes 100.0 100.0 53.963 53.973 0.010 12 2 no 0.261 0 0
1 129 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 LEU QB 35 no 100.0 99.6 0.478 0.480 0.002 11 2 no 0.086 0 0
1 130 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.040 0 0
1 131 ASN QB 23 no 100.0 99.7 4.584 4.600 0.016 13 0 no 0.147 0 0
1 131 ASN QD 102 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.163 0 0
1 132 PHE QB 69 no 100.0 99.9 1.690 1.692 0.002 7 0 no 0.103 0 0
1 132 PHE QD 42 yes 95.0 82.6 7.604 9.203 1.599 10 2 yes 1.600 11 31
1 133 GLU QB 133 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.114 0 0
1 133 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 VAL QG 101 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.164 0 0
1 135 VAL QG 36 no 100.0 100.0 14.954 14.955 0.002 11 4 no 0.100 0 0
1 136 MET QB 139 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.100 0 0
1 136 MET QG 89 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.094 0 0
1 137 GLU QG 138 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 138 LYS QB 56 no 100.0 99.8 1.731 1.735 0.004 9 4 no 0.204 0 0
1 138 LYS QE 66 no 0.0 0.0 0.000 0.007 0.007 8 6 no 0.204 0 0
1 138 LYS QG 15 no 100.0 99.8 2.861 2.866 0.005 15 2 no 0.130 0 0
stop_
save_
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