NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450092 |
2poj   |
7089 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2poj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 8.9
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 66.542
_Stereo_assign_list.Total_e_high_states 957.636
_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 4 MET QB 120 no 80.0 100.0 0.321 0.321 0.000 3 0 no 0.000 0 0
1 6 GLY QA 123 no 25.0 19.1 0.011 0.056 0.046 3 1 no 0.414 0 0
1 7 GLY QA 125 no 55.0 82.8 0.480 0.580 0.100 3 2 no 0.490 0 0
1 8 PRO QD 147 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.136 0 0
1 9 VAL QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QG 168 no 90.0 98.1 1.463 1.492 0.029 1 0 no 0.395 0 0
1 12 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 TYR QB 40 no 100.0 99.7 0.997 1.001 0.003 9 1 no 0.134 0 0
1 14 TYR QD 75 no 100.0 100.0 17.681 17.689 0.008 6 1 no 0.316 0 0
1 14 TYR QE 144 no 100.0 100.0 15.436 15.436 0.000 2 0 no 0.036 0 0
1 15 ILE QG 108 no 100.0 99.9 0.384 0.384 0.000 4 0 no 0.059 0 0
1 17 TYR QB 32 no 100.0 99.6 2.027 2.035 0.009 10 1 no 0.151 0 0
1 17 TYR QD 107 no 100.0 99.9 18.529 18.542 0.013 4 0 no 0.161 0 0
1 17 TYR QE 124 no 100.0 99.3 2.142 2.157 0.015 3 2 no 0.204 0 0
1 18 ARG QB 47 no 100.0 99.7 4.608 4.621 0.014 8 0 no 0.183 0 0
1 18 ARG QG 57 no 100.0 99.8 0.868 0.870 0.002 7 0 no 0.112 0 0
1 19 ILE QG 62 no 100.0 98.9 1.192 1.205 0.013 7 2 no 0.136 0 0
1 20 ASN QB 27 no 100.0 99.2 2.373 2.393 0.019 10 0 no 0.144 0 0
1 21 ASN QB 86 no 100.0 97.5 0.301 0.309 0.008 5 0 no 0.282 0 0
1 21 ASN QD 77 no 100.0 97.8 0.969 0.990 0.022 6 2 no 0.477 0 0
1 22 TYR QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QD 85 no 100.0 100.0 18.582 18.585 0.003 5 0 no 0.140 0 0
1 22 TYR QE 90 no 100.0 99.9 23.122 23.148 0.026 5 1 no 0.233 0 0
1 24 PRO QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 MET QB 84 no 100.0 98.5 1.209 1.227 0.018 5 0 no 0.218 0 0
1 26 MET QG 141 no 100.0 100.0 1.101 1.101 0.000 2 0 no 0.000 0 0
1 27 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 106 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.100 0 0
1 29 GLU QG 167 no 75.0 100.0 0.419 0.419 0.000 1 0 no 0.038 0 0
1 30 ASP QB 119 no 95.0 99.4 0.855 0.859 0.005 3 0 no 0.311 0 0
1 31 VAL QG 46 no 100.0 100.0 5.706 5.706 0.000 8 0 no 0.038 0 0
1 32 ASP QB 105 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.164 0 0
1 33 TYR QB 17 no 100.0 87.0 0.723 0.830 0.108 12 1 no 0.352 0 0
1 33 TYR QD 89 no 100.0 100.0 16.403 16.403 0.000 5 1 no 0.000 0 0
1 33 TYR QE 104 no 100.0 100.0 26.869 26.875 0.007 4 0 no 0.102 0 0
1 35 ILE QG 91 no 100.0 19.9 1.611 8.077 6.466 5 2 no 0.021 0 0
1 36 ARG QB 45 no 100.0 100.0 3.125 3.126 0.001 8 0 no 0.069 0 0
1 36 ARG QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 37 LYS QB 103 no 100.0 100.0 2.587 2.588 0.000 4 0 no 0.051 0 0
1 37 LYS QG 166 no 100.0 100.0 0.694 0.695 0.000 1 0 no 0.053 0 0
1 39 PHE QB 50 no 100.0 97.7 6.463 6.613 0.150 8 2 no 0.440 0 0
1 39 PHE QD 8 no 70.0 57.2 37.816 66.167 28.351 16 4 yes 3.926 72 72
1 39 PHE QE 59 no 70.0 56.8 12.802 22.542 9.740 7 1 yes 4.033 30 30
1 40 GLN QB 83 no 100.0 98.2 1.731 1.763 0.032 5 0 no 0.291 0 0
1 40 GLN QE 118 no 100.0 99.9 1.598 1.599 0.001 3 0 no 0.056 0 0
1 41 VAL QG 73 no 100.0 100.0 5.699 5.699 0.000 6 0 no 0.000 0 0
1 42 TRP QB 31 no 100.0 99.8 1.152 1.154 0.002 10 1 no 0.144 0 0
1 44 ASN QB 165 no 95.0 96.6 1.845 1.911 0.066 1 0 yes 1.059 1 1
1 44 ASN QD 164 no 5.0 100.0 0.041 0.041 0.000 1 0 no 0.000 0 0
1 45 VAL QG 11 no 100.0 45.3 0.275 0.608 0.333 14 1 no 0.532 0 4
1 47 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 PRO QG 163 no 100.0 100.0 1.001 1.001 0.000 1 0 no 0.013 0 0
1 48 LEU QB 56 no 100.0 93.8 2.828 3.015 0.187 7 0 no 0.768 0 3
1 48 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 LYS QB 117 no 100.0 99.5 3.764 3.783 0.019 3 0 no 0.206 0 0
1 49 LYS QG 162 no 100.0 99.5 2.004 2.015 0.010 1 0 no 0.215 0 0
1 50 PHE QB 101 no 100.0 97.6 1.134 1.162 0.028 4 0 no 0.206 0 0
1 50 PHE QD 44 no 100.0 100.0 45.447 45.449 0.002 8 0 no 0.144 0 0
1 50 PHE QE 72 no 100.0 100.0 30.724 30.724 0.000 6 0 no 0.001 0 0
1 51 SER QB 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 52 LYS QB 55 no 100.0 89.5 0.410 0.458 0.048 7 0 no 0.292 0 0
1 53 ILE QG 116 no 90.0 95.9 0.214 0.223 0.009 3 0 no 0.328 0 0
1 54 ASN QB 115 no 100.0 98.5 0.775 0.788 0.012 3 0 no 0.277 0 0
1 54 ASN QD 161 no 100.0 98.6 1.033 1.049 0.015 1 0 no 0.326 0 0
1 56 GLY QA 71 no 95.0 34.0 0.041 0.120 0.079 6 0 no 0.526 0 3
1 57 MET QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 59 ASP QB 137 no 100.0 97.8 0.819 0.838 0.019 2 0 no 0.211 0 0
1 60 ILE QG 160 no 100.0 98.6 2.087 2.116 0.029 1 0 no 0.316 0 0
1 61 LEU QD 43 no 100.0 100.0 6.151 6.151 0.000 8 0 no 0.000 0 0
1 62 VAL QG 3 no 100.0 100.0 3.933 3.933 0.000 19 5 no 0.000 0 0
1 63 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 64 PHE QB 30 no 100.0 99.8 5.468 5.479 0.011 10 1 no 0.149 0 0
1 64 PHE QD 49 no 100.0 99.9 34.921 34.950 0.029 8 2 no 0.198 0 0
1 64 PHE QE 136 no 100.0 100.0 13.854 13.854 0.000 2 0 no 0.000 0 0
1 67 GLY QA 1 yes 100.0 99.0 2.474 2.498 0.024 21 1 no 0.175 0 0
1 69 HIS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLY QA 29 yes 100.0 71.9 1.041 1.447 0.407 10 1 yes 1.187 2 2
1 71 ASP QB 169 no 90.0 84.3 1.306 1.550 0.244 1 1 no 0.404 0 0
1 72 PHE QB 159 no 100.0 98.5 1.646 1.671 0.026 1 0 no 0.178 0 0
1 72 PHE QD 114 no 100.0 100.0 0.313 0.313 0.000 3 0 no 0.000 0 0
1 75 PHE QB 33 yes 100.0 27.1 0.189 0.699 0.510 10 3 yes 0.743 0 20
1 75 PHE QD 122 yes 100.0 100.0 3.021 3.022 0.001 3 1 no 0.101 0 0
1 75 PHE QE 88 yes 100.0 96.7 24.866 25.719 0.853 5 1 yes 0.785 0 20
1 77 GLY QA 4 yes 100.0 95.4 1.180 1.236 0.056 18 4 no 0.204 0 0
1 79 GLY QA 25 no 100.0 40.1 0.069 0.173 0.104 11 5 no 0.248 0 0
1 80 GLY QA 35 yes 100.0 92.9 0.843 0.907 0.064 10 5 no 0.228 0 0
1 81 ILE QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QB 158 no 100.0 100.0 0.978 0.978 0.000 1 0 no 0.042 0 0
1 82 LEU QD 157 no 45.0 100.0 0.051 0.051 0.000 1 0 no 0.000 0 0
1 87 GLY QA 34 no 65.0 32.6 0.121 0.370 0.249 10 4 no 0.544 0 2
1 89 GLY QA 16 yes 95.0 86.7 0.591 0.681 0.091 13 6 no 0.834 0 2
1 90 SER QB 150 no 95.0 99.0 0.366 0.370 0.004 2 1 no 0.271 0 0
1 91 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLY QA 2 yes 100.0 85.8 2.943 3.430 0.487 20 9 no 0.673 0 1
1 94 GLY QA 9 yes 100.0 78.0 1.175 1.505 0.330 16 5 no 0.796 0 5
1 97 HIS QB 99 no 100.0 99.6 3.393 3.407 0.014 4 0 no 0.303 0 0
1 98 PHE QB 24 no 100.0 100.0 5.591 5.593 0.001 11 3 no 0.100 0 0
1 98 PHE QD 48 no 100.0 98.2 3.807 3.878 0.071 8 2 no 0.224 0 0
1 98 PHE QE 18 no 100.0 100.0 66.406 66.439 0.033 12 2 no 0.242 0 0
1 99 ASP QB 14 no 100.0 97.7 6.977 7.144 0.168 13 0 no 0.377 0 0
1 100 GLU QB 70 no 100.0 97.1 1.300 1.339 0.039 6 0 no 0.377 0 0
1 101 ASP QB 63 no 100.0 99.6 1.920 1.928 0.007 7 4 no 0.124 0 0
1 102 GLU QB 42 no 100.0 100.0 1.365 1.366 0.000 8 0 no 0.054 0 0
1 102 GLU QG 113 no 100.0 96.4 2.848 2.956 0.108 3 0 no 0.365 0 0
1 103 PHE QB 23 no 100.0 99.5 4.710 4.732 0.022 11 3 no 0.184 0 0
1 103 PHE QD 22 no 100.0 100.0 32.031 32.033 0.002 11 3 no 0.068 0 0
1 103 PHE QE 149 no 100.0 100.0 1.991 1.991 0.000 2 1 no 0.000 0 0
1 104 TRP QB 69 no 100.0 99.7 6.804 6.821 0.017 6 0 no 0.220 0 0
1 109 GLY QA 78 no 85.0 81.7 1.154 1.412 0.258 6 4 no 0.489 0 0
1 110 GLY QA 5 no 85.0 36.4 0.388 1.066 0.678 18 5 no 0.513 0 4
1 112 ASN QB 26 no 100.0 100.0 2.854 2.854 0.000 10 0 no 0.003 0 0
1 112 ASN QD 132 no 100.0 100.0 1.530 1.530 0.000 2 0 no 0.000 0 0
1 113 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QD 54 no 100.0 100.0 4.730 4.730 0.000 7 0 no 0.000 0 0
1 114 PHE QB 87 no 100.0 100.0 1.942 1.942 0.000 5 1 no 0.000 0 0
1 114 PHE QD 10 no 100.0 100.0 74.213 74.214 0.000 14 1 no 0.070 0 0
1 114 PHE QE 97 no 100.0 99.9 31.005 31.029 0.024 4 0 no 0.233 0 0
1 115 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 115 LEU QD 53 no 100.0 100.0 1.894 1.894 0.000 7 0 no 0.000 0 0
1 118 VAL QG 38 no 100.0 100.0 4.326 4.326 0.001 9 0 no 0.108 0 0
1 119 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ILE QG 67 no 100.0 100.0 3.103 3.103 0.000 6 0 no 0.000 0 0
1 122 GLY QA 12 yes 100.0 96.2 4.378 4.552 0.174 14 2 no 0.428 0 0
1 123 HIS QB 156 no 100.0 93.9 2.719 2.896 0.177 1 0 no 0.584 0 3
1 125 LEU QB 151 no 100.0 100.0 3.423 3.423 0.000 2 2 no 0.000 0 0
1 126 GLY QA 21 yes 100.0 97.3 1.416 1.455 0.040 11 3 no 0.374 0 0
1 127 LEU QD 155 no 95.0 100.0 1.658 1.658 0.000 1 0 no 0.000 0 0
1 128 GLY QA 39 no 70.0 46.8 0.023 0.049 0.026 9 1 no 0.319 0 0
1 129 HIS QB 121 no 100.0 100.0 0.457 0.457 0.000 3 1 no 0.000 0 0
1 131 SER QB 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 132 ASP QB 66 no 100.0 100.0 1.232 1.232 0.000 6 0 no 0.023 0 0
1 133 PRO QD 130 no 100.0 100.0 0.302 0.302 0.000 2 0 no 0.000 0 0
1 136 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 137 MET QG 129 no 95.0 99.9 1.687 1.687 0.001 2 0 no 0.134 0 0
1 138 PHE QB 58 no 100.0 97.6 3.484 3.568 0.084 7 1 no 0.456 0 0
1 138 PHE QD 28 no 100.0 100.0 51.481 51.501 0.020 10 1 no 0.252 0 0
1 138 PHE QE 128 no 100.0 100.0 17.910 17.910 0.000 2 0 no 0.000 0 0
1 139 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 PRO QG 112 no 100.0 97.8 0.046 0.047 0.001 3 0 no 0.070 0 0
1 141 TYR QB 95 no 100.0 83.7 0.010 0.012 0.002 4 0 no 0.156 0 0
1 141 TYR QD 81 no 60.0 37.3 3.826 10.247 6.421 5 0 yes 3.996 24 24
1 141 TYR QE 111 no 60.0 34.0 2.458 7.238 4.780 3 0 yes 2.685 36 36
1 143 TYR QB 65 no 95.0 87.4 0.018 0.020 0.003 6 0 no 0.231 0 0
1 143 TYR QD 110 yes 95.0 94.1 10.212 10.856 0.644 3 0 yes 3.585 1 1
1 143 TYR QE 154 yes 95.0 91.2 6.831 7.492 0.661 1 0 yes 3.632 1 1
1 144 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 145 ASP QB 37 no 100.0 98.9 1.267 1.281 0.014 9 0 no 0.266 0 0
1 147 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 PHE QB 19 no 100.0 93.2 0.099 0.106 0.007 11 0 no 0.154 0 0
1 149 PHE QD 80 no 100.0 99.9 10.437 10.449 0.012 5 0 no 0.160 0 0
1 149 PHE QE 93 no 100.0 99.8 9.971 9.987 0.016 4 0 no 0.306 0 0
1 151 LEU QB 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.031 0 0
1 151 LEU QD 41 no 100.0 100.0 1.983 1.983 0.000 8 0 no 0.000 0 0
1 154 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 155 ASP QB 36 no 100.0 99.3 2.478 2.495 0.017 9 0 no 0.240 0 0
1 157 ARG QG 153 no 10.0 100.0 0.041 0.041 0.000 1 0 no 0.000 0 0
1 158 GLY QA 7 yes 100.0 44.5 0.727 1.636 0.908 16 3 yes 0.899 0 20
1 160 GLN QB 13 no 100.0 99.9 6.276 6.280 0.004 13 0 no 0.106 0 0
1 160 GLN QE 152 no 100.0 99.9 1.862 1.864 0.001 1 0 no 0.125 0 0
1 160 GLN QG 64 no 100.0 100.0 2.609 2.610 0.001 6 0 no 0.074 0 0
1 161 SER QB 51 no 100.0 100.0 0.622 0.622 0.000 8 4 no 0.000 0 0
1 162 LEU QB 61 no 100.0 89.5 5.263 5.878 0.615 7 2 yes 0.831 0 20
1 162 LEU QD 6 no 100.0 99.4 8.015 8.060 0.045 17 3 no 0.490 0 0
1 163 TYR QB 15 no 100.0 79.6 2.315 2.910 0.595 13 2 yes 0.733 0 21
1 163 TYR QD 60 no 100.0 99.2 7.223 7.282 0.059 7 2 no 0.320 0 0
1 163 TYR QE 148 no 100.0 99.7 4.390 4.402 0.012 2 1 no 0.312 0 0
1 164 GLY QA 79 no 100.0 95.1 3.676 3.866 0.190 5 0 no 0.428 0 0
stop_
save_
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