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 |
|
|
550296 |
2lkn   |
18001 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 174
_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 0.763
_Stereo_assign_list.Total_e_high_states 268.341
_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 ASP QB 107 no 100.0 98.3 0.125 0.127 0.002 8 0 no 0.157 0 0
1 3 ILE QG 149 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ILE QG 126 no 100.0 99.8 2.097 2.101 0.004 6 0 no 0.145 0 0
1 7 LEU QB 119 no 100.0 100.0 0.855 0.855 0.000 7 0 no 0.000 0 0
1 7 LEU QD 19 no 95.0 100.0 0.119 0.119 0.000 23 3 no 0.000 0 0
1 8 ARG QG 137 no 100.0 99.0 0.136 0.137 0.001 5 0 no 0.126 0 0
1 9 GLU QG 50 no 100.0 98.6 0.401 0.407 0.006 14 0 no 0.095 0 0
1 10 ASP QB 34 no 100.0 100.0 3.094 3.095 0.001 18 3 no 0.066 0 0
1 11 GLY QA 72 no 100.0 96.3 0.424 0.440 0.016 12 4 no 0.136 0 0
1 12 ILE QG 61 no 100.0 100.0 4.121 4.122 0.001 13 2 no 0.096 0 0
1 13 GLN QB 150 no 85.0 99.8 0.533 0.534 0.001 4 1 no 0.073 0 0
1 13 GLN QE 97 no 95.0 99.9 0.891 0.892 0.001 9 1 no 0.075 0 0
1 13 GLN QG 111 no 80.0 86.8 0.021 0.025 0.003 8 2 no 0.101 0 0
1 15 ARG QG 148 no 100.0 100.0 2.228 2.228 0.001 4 0 no 0.043 0 0
1 16 VAL QG 18 no 100.0 100.0 2.171 2.171 0.000 24 5 no 0.000 0 0
1 17 ILE QG 60 no 100.0 99.9 3.407 3.411 0.004 13 1 no 0.071 0 0
1 18 GLN QB 114 no 100.0 98.8 1.932 1.955 0.023 8 3 no 0.156 0 0
1 18 GLN QE 21 no 100.0 99.5 7.687 7.722 0.035 22 5 no 0.156 0 0
1 18 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 19 GLU QB 173 no 100.0 99.2 0.367 0.370 0.003 2 0 no 0.066 0 0
1 19 GLU QG 79 no 100.0 100.0 2.429 2.430 0.001 11 4 no 0.047 0 0
1 20 GLY QA 122 no 100.0 100.0 1.215 1.215 0.000 7 1 no 0.029 0 0
1 21 ARG QD 125 no 35.0 88.1 0.038 0.043 0.005 6 0 no 0.142 0 0
1 22 GLY QA 136 no 65.0 92.7 0.056 0.060 0.004 5 0 no 0.166 0 0
1 23 GLU QB 147 no 55.0 98.4 0.013 0.013 0.000 4 0 no 0.049 0 0
1 23 GLU QG 172 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0
1 24 LEU QB 135 no 15.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 24 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 25 PRO QB 84 no 100.0 100.0 0.611 0.611 0.000 10 1 no 0.000 0 0
1 27 PHE QB 59 no 100.0 98.5 0.412 0.418 0.006 13 0 no 0.106 0 0
1 28 GLN QB 123 no 50.0 99.9 0.166 0.166 0.000 7 3 no 0.041 0 0
1 28 GLN QE 113 no 80.0 99.3 0.992 0.999 0.007 8 3 no 0.148 0 0
1 28 GLN QG 146 no 30.0 77.1 0.015 0.020 0.005 4 0 no 0.106 0 0
1 30 GLY QA 94 no 100.0 100.0 0.385 0.385 0.000 10 5 no 0.000 0 0
1 32 LYS QB 49 no 100.0 99.7 2.369 2.376 0.008 14 0 no 0.120 0 0
1 32 LYS QD 63 no 100.0 99.3 0.121 0.122 0.001 13 5 no 0.066 0 0
1 32 LYS QG 96 no 100.0 99.8 4.266 4.276 0.010 9 1 no 0.164 0 0
1 35 PHE QB 28 no 100.0 99.8 2.777 2.781 0.005 19 2 no 0.083 0 0
1 36 HIS QB 29 no 100.0 99.5 1.735 1.743 0.008 19 4 no 0.121 0 0
1 37 TYR QB 54 no 100.0 99.6 3.674 3.687 0.013 14 2 no 0.141 0 0
1 38 ARG QB 57 no 100.0 99.6 4.288 4.307 0.019 14 4 no 0.158 0 0
1 38 ARG QG 91 no 100.0 99.6 1.812 1.820 0.008 10 3 no 0.128 0 0
1 40 LEU QB 53 no 100.0 99.7 7.952 7.978 0.026 14 2 no 0.172 0 0
1 40 LEU QD 71 no 100.0 100.0 3.332 3.332 0.000 12 4 no 0.000 0 0
1 41 HIS QB 37 no 100.0 100.0 5.592 5.595 0.002 17 3 no 0.074 0 0
1 42 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 43 ASP QB 171 no 65.0 99.3 0.109 0.110 0.001 2 0 no 0.056 0 0
1 45 GLU QB 65 no 45.0 98.6 0.045 0.046 0.001 12 0 no 0.053 0 0
1 46 GLY QA 90 no 100.0 99.8 6.815 6.827 0.012 10 3 no 0.125 0 0
1 48 VAL QG 35 no 100.0 100.0 1.184 1.184 0.000 17 2 no 0.000 0 0
1 49 LEU QD 7 no 100.0 100.0 2.166 2.166 0.000 35 8 no 0.000 0 0
1 50 ASP QB 26 no 100.0 99.9 0.896 0.897 0.001 20 3 no 0.050 0 0
1 51 ASP QB 69 no 100.0 100.0 3.097 3.097 0.000 12 3 no 0.015 0 0
1 53 ARG QG 76 no 100.0 99.6 3.604 3.617 0.013 11 0 no 0.161 0 0
1 55 ARG QD 118 no 60.0 100.0 0.120 0.120 0.000 7 0 no 0.027 0 0
1 56 GLY QA 105 no 100.0 99.3 0.397 0.400 0.003 8 0 no 0.113 0 0
1 57 LYS QB 141 no 100.0 99.9 0.693 0.694 0.001 5 2 no 0.061 0 0
1 58 PRO QB 23 no 100.0 100.0 4.299 4.299 0.000 21 4 no 0.007 0 0
1 58 PRO QD 78 no 100.0 100.0 0.454 0.454 0.000 11 4 no 0.000 0 0
1 58 PRO QG 129 no 100.0 99.2 1.910 1.926 0.016 6 1 no 0.141 0 0
1 59 MET QB 39 no 100.0 99.8 1.040 1.043 0.003 16 0 no 0.079 0 0
1 59 MET QG 17 no 100.0 99.5 5.293 5.319 0.026 24 3 no 0.136 0 0
1 60 GLU QB 87 no 100.0 100.0 2.929 2.929 0.000 10 2 no 0.037 0 0
1 60 GLU QG 56 no 100.0 99.7 4.389 4.402 0.013 14 3 no 0.101 0 0
1 61 LEU QB 12 no 100.0 99.9 6.456 6.464 0.008 29 4 no 0.137 0 0
1 61 LEU QD 2 no 100.0 100.0 2.788 2.788 0.000 52 12 no 0.000 0 0
1 63 ILE QG 31 no 100.0 100.0 2.270 2.270 0.000 18 0 no 0.022 0 0
1 64 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 LYS QB 140 no 100.0 100.0 0.011 0.011 0.000 5 1 no 0.000 0 0
1 65 LYS QE 151 no 20.0 100.0 0.023 0.023 0.000 4 2 no 0.000 0 0
1 65 LYS QG 157 no 10.0 100.0 0.009 0.009 0.000 3 1 no 0.000 0 0
1 66 LYS QD 170 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.159 0 0
1 66 LYS QG 134 no 25.0 93.9 0.006 0.007 0.000 5 0 no 0.077 0 0
1 67 PHE QB 33 no 100.0 98.8 0.896 0.906 0.011 18 3 no 0.160 0 0
1 68 LYS QB 45 no 100.0 100.0 0.383 0.383 0.000 16 8 no 0.009 0 0
1 68 LYS QE 73 no 0.0 0.0 0.000 0.005 0.005 12 8 no 0.129 0 0
1 68 LYS QG 115 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.065 0 0
1 69 LEU QB 100 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.050 0 0
1 69 LEU QD 1 no 100.0 100.0 2.182 2.182 0.000 54 20 no 0.000 0 0
1 70 PRO QB 156 no 90.0 99.9 0.024 0.024 0.000 3 0 no 0.016 0 0
1 70 PRO QD 64 no 100.0 92.5 0.252 0.272 0.020 13 6 no 0.170 0 0
1 70 PRO QG 139 no 100.0 99.7 0.028 0.028 0.000 5 1 no 0.024 0 0
1 71 VAL QG 27 no 95.0 100.0 0.090 0.090 0.000 20 6 no 0.000 0 0
1 72 TRP QB 11 no 100.0 98.6 0.922 0.935 0.013 30 11 no 0.150 0 0
1 73 GLU QG 30 no 100.0 100.0 0.440 0.440 0.000 19 7 no 0.000 0 0
1 76 VAL QG 6 no 100.0 100.0 0.647 0.647 0.000 41 8 no 0.000 0 0
1 80 ARG QD 83 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.095 0 0
1 81 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 81 GLU QG 75 no 100.0 98.0 0.103 0.105 0.002 11 0 no 0.126 0 0
1 82 GLY QA 128 no 100.0 99.7 1.496 1.500 0.005 6 1 no 0.076 0 0
1 83 GLU QB 138 no 100.0 100.0 1.492 1.492 0.000 5 1 no 0.022 0 0
1 86 GLN QE 25 no 100.0 99.8 6.225 6.238 0.013 20 1 no 0.122 0 0
1 86 GLN QG 86 no 100.0 0.0 0.000 0.024 0.024 10 2 no 0.182 0 0
1 87 PHE QB 103 no 100.0 44.8 0.020 0.045 0.025 8 0 no 0.146 0 0
1 88 LEU QB 117 no 100.0 100.0 2.129 2.130 0.001 7 0 no 0.061 0 0
1 88 LEU QD 48 no 100.0 100.0 2.064 2.064 0.000 15 6 no 0.000 0 0
1 89 CYS QB 36 no 100.0 98.9 1.176 1.189 0.014 17 3 no 0.154 0 0
1 90 ASP QB 43 no 100.0 100.0 3.151 3.151 0.000 16 6 no 0.056 0 0
1 92 LYS QB 70 no 100.0 100.0 0.144 0.144 0.000 12 4 no 0.000 0 0
1 92 LYS QD 155 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 LYS QE 152 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 92 LYS QG 77 no 100.0 99.8 0.996 0.998 0.002 11 3 no 0.067 0 0
1 93 HIS QB 16 no 100.0 100.0 3.143 3.144 0.001 25 10 no 0.050 0 0
1 94 VAL QG 5 no 100.0 100.0 0.514 0.514 0.000 42 14 no 0.000 0 0
1 95 VAL QG 68 no 100.0 100.0 4.788 4.788 0.000 12 3 no 0.000 0 0
1 96 LEU QD 44 no 100.0 100.0 1.644 1.644 0.000 16 7 no 0.000 0 0
1 97 TYR QB 13 no 100.0 97.5 0.481 0.493 0.012 27 15 no 0.128 0 0
1 98 PRO QB 143 no 100.0 100.0 0.375 0.375 0.000 5 3 no 0.000 0 0
1 98 PRO QD 24 no 100.0 99.5 2.910 2.925 0.015 21 10 no 0.128 0 0
1 98 PRO QG 93 no 100.0 99.8 2.744 2.749 0.005 10 5 no 0.108 0 0
1 99 LEU QB 99 no 100.0 100.0 0.505 0.505 0.000 9 2 no 0.000 0 0
1 99 LEU QD 92 no 100.0 100.0 0.329 0.329 0.000 10 5 no 0.000 0 0
1 100 VAL QG 3 no 100.0 100.0 9.070 9.070 0.000 52 15 no 0.000 0 0
1 102 LYS QD 89 no 100.0 99.6 0.797 0.800 0.003 10 3 no 0.107 0 0
1 102 LYS QG 88 no 100.0 98.2 0.441 0.449 0.008 10 3 no 0.133 0 0
1 104 LEU QB 98 no 100.0 99.6 3.354 3.366 0.013 9 2 no 0.118 0 0
1 104 LEU QD 22 no 100.0 100.0 2.281 2.281 0.000 21 2 no 0.000 0 0
1 106 ASN QD 41 no 100.0 95.4 0.523 0.549 0.025 16 3 no 0.225 0 0
1 107 ILE QG 95 no 100.0 99.9 3.122 3.126 0.003 9 0 no 0.106 0 0
1 109 VAL QG 109 no 100.0 100.0 0.144 0.144 0.000 8 2 no 0.000 0 0
1 110 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 111 LYS QB 133 no 80.0 94.5 0.016 0.017 0.001 5 0 no 0.138 0 0
1 112 ASP QB 82 no 100.0 96.9 0.100 0.103 0.003 10 0 no 0.110 0 0
1 113 PRO QB 169 no 70.0 100.0 0.146 0.146 0.000 2 0 no 0.000 0 0
1 114 LEU QB 121 no 100.0 99.5 0.880 0.884 0.005 7 1 no 0.112 0 0
1 114 LEU QD 127 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 117 GLN QB 131 no 55.0 89.8 0.016 0.018 0.002 6 4 no 0.097 0 0
1 117 GLN QE 80 no 100.0 99.8 2.055 2.059 0.004 11 6 no 0.097 0 0
1 119 HIS QB 116 no 30.0 76.6 0.006 0.008 0.002 7 0 no 0.070 0 0
1 123 VAL QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLN QE 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLU QB 166 no 55.0 99.6 0.142 0.142 0.001 2 0 no 0.076 0 0
1 128 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 HIS QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LEU QB 163 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.115 0 0
1 132 LEU QD 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLY QA 161 no 25.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
1 134 HIS QB 85 no 100.0 97.5 0.393 0.403 0.010 10 2 no 0.141 0 0
1 136 ASP QB 42 no 100.0 99.7 1.962 1.968 0.006 16 6 no 0.116 0 0
1 137 LEU QD 15 no 100.0 100.0 3.282 3.282 0.000 25 7 no 0.000 0 0
1 140 LEU QD 14 no 100.0 100.0 2.542 2.542 0.000 26 14 no 0.000 0 0
1 141 GLN QB 67 no 100.0 99.8 2.951 2.958 0.007 12 2 no 0.114 0 0
1 141 GLN QE 20 no 100.0 99.9 2.338 2.339 0.002 23 14 no 0.104 0 0
1 142 GLN QB 101 no 100.0 100.0 2.528 2.529 0.001 9 3 no 0.043 0 0
1 142 GLN QE 142 no 100.0 100.0 4.058 4.059 0.001 5 3 no 0.051 0 0
1 143 ASN QB 74 no 100.0 99.7 4.108 4.121 0.013 12 9 no 0.116 0 0
1 143 ASN QD 38 no 100.0 99.8 2.943 2.948 0.005 17 6 no 0.067 0 0
1 144 PRO QB 62 no 90.0 100.0 0.966 0.966 0.000 13 4 no 0.000 0 0
1 144 PRO QD 46 no 100.0 99.0 2.013 2.033 0.020 15 4 no 0.116 0 0
1 144 PRO QG 154 no 100.0 100.0 0.034 0.034 0.000 3 0 no 0.002 0 0
1 145 GLN QE 58 no 90.0 99.9 1.204 1.205 0.001 14 7 no 0.102 0 0
1 145 GLN QG 159 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.041 0 0
1 146 PRO QB 130 no 100.0 100.0 1.378 1.378 0.000 6 2 no 0.013 0 0
1 146 PRO QD 108 no 100.0 100.0 0.839 0.840 0.000 8 1 no 0.041 0 0
1 147 LEU QB 55 no 100.0 99.1 1.282 1.293 0.011 14 3 no 0.150 0 0
1 147 LEU QD 4 no 100.0 100.0 5.561 5.561 0.000 43 14 no 0.000 0 0
1 149 PHE QB 32 no 100.0 97.7 0.882 0.903 0.021 18 1 no 0.161 0 0
1 150 HIS QB 8 no 100.0 100.0 10.095 10.098 0.003 35 11 no 0.083 0 0
1 151 MET QB 52 no 100.0 99.7 3.595 3.605 0.010 14 2 no 0.140 0 0
1 151 MET QG 120 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.020 0 0
1 152 GLU QG 47 no 100.0 95.8 0.930 0.970 0.041 15 5 no 0.209 0 0
1 154 LEU QB 124 no 100.0 100.0 4.389 4.389 0.000 7 4 no 0.040 0 0
1 154 LEU QD 10 no 100.0 100.0 2.529 2.529 0.000 33 11 no 0.000 0 0
1 155 LYS QB 81 no 45.0 58.4 0.010 0.017 0.007 10 0 no 0.174 0 0
1 155 LYS QG 144 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.140 0 0
1 156 VAL QG 9 no 100.0 100.0 4.086 4.086 0.000 34 1 no 0.000 0 0
1 159 PRO QB 112 no 100.0 100.0 1.410 1.410 0.000 8 3 no 0.000 0 0
1 159 PRO QD 51 no 100.0 100.0 3.200 3.200 0.000 14 2 no 0.056 0 0
1 160 GLY QA 102 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.086 0 0
1 162 TYR QB 66 no 100.0 100.0 3.714 3.715 0.001 12 1 no 0.113 0 0
1 163 GLN QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 GLN QE 132 no 90.0 99.9 0.991 0.992 0.001 5 0 no 0.067 0 0
1 164 GLN QB 153 no 80.0 92.8 0.081 0.087 0.006 3 0 no 0.191 0 0
1 165 ASP QB 174 no 40.0 90.5 0.029 0.032 0.003 1 0 no 0.188 0 0
stop_
save_
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