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 |
|
|
534739 |
2lpx   |
18281 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 11.9
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 21.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.888
_Stereo_assign_list.Total_e_high_states 111.802
_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 GLY QA 84 no 60.0 8.4 0.010 0.117 0.108 1 0 no 0.839 0 4
1 3 VAL QG 7 no 55.0 84.1 2.452 2.916 0.465 12 2 no 0.926 0 12
1 8 ASN QB 31 no 40.0 100.0 0.152 0.152 0.000 6 0 no 0.004 0 0
1 8 ASN QD 73 no 20.0 100.0 0.120 0.120 0.000 2 1 no 0.000 0 0
1 10 PHE QB 18 no 100.0 99.9 7.010 7.015 0.005 8 2 no 0.251 0 0
1 12 SER QB 28 yes 85.0 99.6 0.126 0.126 0.000 7 1 no 0.078 0 0
1 13 ASP QB 41 no 5.0 94.6 0.000 0.000 0.000 5 0 no 0.023 0 0
1 14 ILE QG 25 no 75.0 83.8 0.443 0.529 0.086 7 0 yes 1.002 1 1
1 15 PRO QB 59 no 5.0 2.0 0.000 0.010 0.010 3 1 no 0.000 0 0
1 15 PRO QD 20 no 100.0 35.8 0.309 0.864 0.555 8 3 no 0.202 0 0
1 17 PRO QG 51 yes 100.0 100.0 1.162 1.162 0.000 4 2 no 0.000 0 0
1 18 LYS QB 83 no 95.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 18 LYS QD 43 yes 100.0 86.4 2.125 2.459 0.334 5 3 no 0.000 0 0
1 19 LEU QD 12 yes 85.0 97.9 3.165 3.235 0.070 10 1 no 0.893 0 2
1 23 PHE QB 13 no 100.0 85.4 2.371 2.777 0.406 9 3 no 0.019 0 0
1 24 VAL QG 1 no 65.0 78.3 3.740 4.774 1.035 25 7 yes 1.679 13 98
1 25 LEU QD 82 no 5.0 86.1 0.022 0.026 0.004 1 0 no 0.227 0 0
1 26 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.014 0 0
1 31 ILE QG 81 no 35.0 100.0 0.356 0.356 0.000 1 0 no 0.000 0 0
1 34 ILE QG 24 no 90.0 100.0 0.423 0.423 0.000 7 0 no 0.000 0 0
1 36 PRO QD 30 no 100.0 100.0 3.240 3.240 0.000 6 0 no 0.002 0 0
1 36 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 3 no 50.0 8.8 0.203 2.296 2.093 18 0 yes 1.236 21 48
1 44 ILE QG 78 no 95.0 94.3 1.502 1.592 0.090 1 0 yes 1.341 1 1
1 45 LEU QD 69 no 100.0 100.0 0.107 0.107 0.000 2 0 no 0.000 0 0
1 46 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 46 GLU QG 68 no 20.0 81.1 0.099 0.122 0.023 2 0 no 0.836 0 4
1 47 GLY QA 10 no 100.0 100.0 2.863 2.863 0.000 11 3 no 0.012 0 0
1 48 ASP QB 42 no 100.0 99.8 0.022 0.022 0.000 5 1 no 0.668 0 1
1 49 GLY QA 35 no 100.0 100.0 0.845 0.845 0.000 6 1 no 0.000 0 0
1 50 GLY QA 36 no 100.0 100.0 1.146 1.146 0.000 6 2 no 0.000 0 0
1 55 LYS QD 67 no 75.0 85.1 0.491 0.577 0.086 2 0 no 0.680 0 5
1 56 LYS QB 77 no 60.0 100.0 0.036 0.036 0.000 1 0 no 0.000 0 0
1 66 GLY QA 37 no 45.0 27.5 0.604 2.199 1.595 6 3 no 0.422 0 0
1 67 TYR QB 34 no 100.0 100.0 2.163 2.163 0.000 6 1 no 0.000 0 0
1 68 VAL QG 4 no 65.0 14.9 1.223 8.209 6.986 18 5 yes 2.154 61 96
1 71 LYS QB 66 no 100.0 100.0 0.048 0.048 0.000 2 0 no 0.006 0 0
1 75 ILE QG 16 yes 100.0 89.9 0.499 0.555 0.056 8 1 no 0.000 0 0
1 76 ASP QB 6 no 60.0 34.3 0.007 0.021 0.014 14 1 no 0.205 0 0
1 78 VAL QG 15 no 95.0 98.3 4.529 4.606 0.077 9 5 yes 1.028 1 2
1 79 ASN QB 17 no 100.0 80.5 0.092 0.114 0.022 8 2 no 0.356 0 0
1 79 ASN QD 8 no 100.0 99.0 1.766 1.783 0.017 12 4 no 0.586 0 1
1 82 TYR QB 14 no 100.0 100.0 0.645 0.645 0.000 9 4 no 0.000 0 0
1 84 TYR QB 23 yes 90.0 99.1 1.116 1.126 0.010 7 0 no 0.333 0 0
1 86 LEU QB 27 no 100.0 98.6 1.608 1.630 0.022 7 1 no 0.018 0 0
1 86 LEU QD 2 no 70.0 16.1 0.779 4.833 4.055 22 4 yes 1.634 40 103
1 88 GLU QG 46 no 70.0 49.8 0.904 1.816 0.912 4 1 no 0.170 0 0
1 90 ASP QB 29 yes 100.0 99.7 0.576 0.577 0.002 7 2 no 0.187 0 0
1 92 LEU QB 33 yes 100.0 100.0 1.402 1.402 0.000 6 1 no 0.038 0 0
1 92 LEU QD 5 no 60.0 15.9 0.793 4.999 4.206 15 4 yes 1.958 34 65
1 95 ASN QB 26 no 50.0 37.5 0.193 0.515 0.322 7 1 yes 1.430 2 14
1 95 ASN QD 45 no 100.0 83.5 0.465 0.557 0.092 4 1 no 0.030 0 0
1 99 ILE QG 60 no 70.0 100.0 0.268 0.268 0.000 3 2 no 0.000 0 0
1 100 ASP QB 65 no 15.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 101 TYR QB 55 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.056 0 0
1 101 TYR QD 76 no 100.0 100.0 0.038 0.038 0.000 1 0 no 0.570 0 2
1 104 LYS QB 32 no 100.0 89.7 1.602 1.787 0.185 6 1 no 0.005 0 0
1 104 LYS QG 40 yes 90.0 99.1 0.664 0.670 0.006 5 0 no 0.317 0 0
1 105 LEU QD 9 yes 80.0 75.9 3.796 5.002 1.206 11 1 yes 2.002 4 16
1 106 VAL QG 58 no 100.0 99.9 4.024 4.027 0.003 3 1 no 0.000 0 0
1 107 SER QB 19 no 65.0 65.4 1.664 2.545 0.881 8 3 yes 1.106 7 22
1 109 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 110 HIS QB 44 no 60.0 41.9 0.037 0.089 0.052 4 0 yes 1.177 1 2
1 111 GLY QA 72 no 90.0 83.9 2.247 2.679 0.432 2 1 no 0.773 0 2
1 112 GLY QA 22 no 80.0 99.6 0.158 0.159 0.001 7 0 no 0.099 0 0
1 115 ILE QG 50 no 80.0 99.5 1.084 1.089 0.005 4 2 no 0.251 0 0
1 116 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 LYS QG 21 no 90.0 100.0 0.020 0.020 0.000 7 0 no 0.002 0 0
1 120 LYS QB 71 no 50.0 100.0 0.027 0.027 0.000 2 1 no 0.000 0 0
1 121 TYR QB 57 no 25.0 96.1 0.026 0.027 0.001 3 1 no 0.144 0 0
1 125 GLY QA 49 no 35.0 42.6 0.033 0.078 0.045 4 2 no 0.008 0 0
1 126 ASP QB 48 no 50.0 62.2 0.210 0.338 0.128 4 2 yes 1.275 4 4
1 128 GLU QB 63 no 100.0 100.0 0.086 0.086 0.000 2 0 no 0.528 0 4
1 134 VAL QG 11 no 100.0 100.0 6.364 6.364 0.000 10 0 no 0.003 0 0
1 137 GLY QA 54 no 100.0 100.0 1.269 1.269 0.000 3 0 no 0.000 0 0
1 144 LEU QD 53 no 85.0 88.5 1.038 1.173 0.135 3 0 yes 1.449 1 2
1 145 PHE QB 74 no 90.0 100.0 1.118 1.118 0.000 1 0 no 0.005 0 0
1 146 LYS QB 39 no 55.0 97.2 0.420 0.433 0.012 5 0 yes 1.044 2 11
1 147 LEU QD 38 no 55.0 56.9 1.329 2.337 1.008 5 0 yes 1.984 20 34
1 149 GLU QG 62 no 65.0 68.1 0.757 1.112 0.355 2 0 yes 1.306 3 7
1 151 TYR QB 52 no 100.0 100.0 0.027 0.027 0.000 3 0 no 0.430 0 0
1 152 LEU QD 61 no 55.0 48.9 0.648 1.325 0.678 2 0 yes 1.162 8 18
stop_
save_
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