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 |
|
|
473577 |
2k0m   |
15652 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k0m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 12.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 62.098
_Stereo_assign_list.Total_e_high_states 451.535
_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 3 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 54 no 100.0 100.0 0.399 0.399 0.000 8 0 no 0.000 0 0
1 8 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 46 no 95.0 100.0 0.270 0.270 0.000 10 2 no 0.000 0 0
1 12 HIS QB 39 no 80.0 47.1 1.619 3.434 1.815 11 3 no 0.019 0 0
1 13 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 PHE QB 11 no 100.0 100.0 1.799 1.799 0.000 20 4 no 0.024 0 0
1 14 PHE QD 27 no 100.0 100.0 18.311 18.312 0.000 14 3 no 0.060 0 0
1 14 PHE QE 13 no 100.0 100.0 44.126 44.126 0.000 19 9 no 0.084 0 0
1 16 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 67 no 100.0 99.9 0.694 0.695 0.001 7 3 no 0.097 0 0
1 17 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.103 0 0
1 17 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 19 ASP QB 17 no 95.0 94.0 0.056 0.059 0.004 17 2 no 0.167 0 0
1 21 LEU QB 48 no 100.0 74.4 1.830 2.461 0.631 10 4 no 0.000 0 0
1 21 LEU QD 8 no 100.0 81.1 5.133 6.329 1.196 25 8 yes 2.966 3 3
1 23 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 23 PHE QD 50 no 95.0 95.7 10.531 11.003 0.472 9 3 yes 1.052 1 4
1 23 PHE QE 68 no 95.0 96.6 16.518 17.104 0.586 7 4 yes 1.868 1 1
1 24 MET QB 64 no 95.0 98.2 0.387 0.394 0.007 8 4 no 0.000 0 0
1 24 MET QG 63 no 0.0 0.0 0.000 1.832 1.832 8 4 no 0.000 0 0
1 25 LYS QB 81 no 100.0 73.3 1.015 1.384 0.370 6 2 no 0.000 0 0
1 25 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QE 105 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.098 0 0
1 25 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.024 0 0
1 26 VAL QG 9 no 100.0 100.0 6.712 6.713 0.001 21 5 no 0.127 0 0
1 27 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 27 MET QG 80 no 100.0 0.0 0.000 1.601 1.601 6 2 no 0.004 0 0
1 28 LEU QB 20 no 100.0 76.1 2.125 2.791 0.666 16 8 no 0.069 0 0
1 28 LEU QD 1 no 100.0 90.4 4.144 4.585 0.441 44 21 no 0.875 0 3
1 29 ASN QB 25 no 100.0 100.0 1.003 1.003 0.000 15 7 no 0.040 0 0
1 29 ASN QD 42 no 95.0 99.5 0.387 0.389 0.002 11 9 no 0.127 0 0
1 30 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 30 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 TYR QB 36 no 45.0 99.7 0.056 0.056 0.000 12 5 no 0.048 0 0
1 31 TYR QD 19 no 90.0 89.2 38.812 43.512 4.700 17 8 yes 3.870 15 18
1 31 TYR QE 55 no 35.0 99.9 0.110 0.110 0.000 8 1 no 0.026 0 0
1 32 ARG QB 66 no 60.0 99.8 0.065 0.065 0.000 7 3 no 0.033 0 0
1 32 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 PRO QD 41 no 45.0 99.8 0.037 0.037 0.000 11 6 no 0.028 0 0
1 33 PRO QG 126 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.250 0 0
1 35 ASP QB 52 no 80.0 0.6 0.003 0.463 0.460 9 4 no 0.000 0 0
1 36 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 VAL QG 3 no 100.0 81.6 21.834 26.748 4.914 38 19 yes 1.141 1 1
1 38 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 VAL QG 29 no 100.0 100.0 1.679 1.679 0.000 13 2 no 0.000 0 0
1 41 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.080 0 0
1 42 GLY QA 16 no 100.0 54.7 0.518 0.947 0.429 18 12 yes 2.472 2 2
1 44 PHE QB 21 no 85.0 100.0 0.332 0.332 0.000 15 3 no 0.000 0 0
1 44 PHE QD 23 no 60.0 43.4 6.883 15.844 8.961 15 6 yes 2.350 42 60
1 44 PHE QE 15 no 60.0 41.2 7.931 19.269 11.337 18 7 yes 2.740 61 73
1 45 LEU QB 31 no 100.0 100.0 0.301 0.301 0.000 13 7 no 0.000 0 0
1 45 LEU QD 4 no 100.0 44.3 4.582 10.350 5.768 37 21 yes 2.519 25 25
1 46 VAL QG 12 no 100.0 97.2 6.163 6.338 0.174 20 6 yes 1.553 2 2
1 47 GLU QB 26 no 100.0 100.0 0.373 0.373 0.000 14 0 no 0.000 0 0
1 47 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 LEU QB 40 no 100.0 100.0 0.026 0.026 0.000 11 4 no 0.000 0 0
1 49 LEU QD 5 no 100.0 100.0 5.993 5.994 0.001 33 10 no 0.054 0 0
1 50 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.034 0 0
1 50 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 52 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.017 0 0
1 53 PRO QB 142 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QG 85 no 100.0 100.0 0.423 0.423 0.000 5 0 no 0.000 0 0
1 54 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 58 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLY QA 86 no 100.0 100.0 0.144 0.144 0.000 5 1 no 0.000 0 0
1 61 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QG 65 no 55.0 99.5 0.243 0.244 0.001 7 3 no 0.112 0 0
1 62 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 6 no 100.0 100.0 5.637 5.637 0.001 29 5 no 0.064 0 0
1 64 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 64 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ASN QB 43 no 70.0 100.0 0.133 0.133 0.000 10 1 no 0.000 0 0
1 65 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 66 PHE QB 24 no 5.0 99.9 0.002 0.002 0.000 15 7 no 0.008 0 0
1 66 PHE QD 30 no 95.0 92.4 19.725 21.339 1.614 13 5 yes 3.291 5 7
1 66 PHE QE 18 no 95.0 93.7 21.959 23.424 1.465 17 7 yes 3.023 7 9
1 67 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 2 no 100.0 75.3 14.090 18.724 4.634 42 21 no 0.048 0 0
1 69 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 70 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ASP QB 60 no 100.0 0.0 0.000 1.439 1.439 8 4 yes 2.245 5 6
1 73 TYR QB 107 no 80.0 81.9 0.124 0.151 0.027 3 2 no 0.000 0 0
1 73 TYR QD 51 no 80.0 74.8 2.409 3.220 0.812 9 4 yes 1.979 5 8
1 73 TYR QE 106 no 80.0 70.0 2.146 3.066 0.920 3 2 yes 1.723 2 5
1 76 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 GLN QE 10 no 100.0 99.8 0.843 0.844 0.001 21 11 no 0.063 0 0
1 76 GLN QG 32 no 90.0 100.0 0.174 0.174 0.000 13 8 no 0.000 0 0
1 77 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.027 0 0
1 78 PHE QD 33 yes 100.0 100.0 9.747 9.747 0.000 13 10 no 0.069 0 0
1 78 PHE QE 88 yes 100.0 100.0 5.516 5.516 0.000 5 2 no 0.000 0 0
1 79 TRP QB 38 no 90.0 100.0 0.104 0.104 0.000 11 1 no 0.000 0 0
1 80 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 81 LEU QB 22 no 100.0 100.0 1.577 1.577 0.000 15 5 no 0.000 0 0
1 81 LEU QD 7 no 100.0 100.0 1.125 1.125 0.001 29 9 no 0.062 0 0
1 82 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 82 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QG 116 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 84 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.036 0 0
1 85 GLY QA 115 no 35.0 100.0 0.040 0.040 0.000 2 0 no 0.000 0 0
1 86 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QB 47 no 100.0 99.9 1.246 1.247 0.001 10 4 no 0.062 0 0
1 87 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PHE QB 87 no 90.0 100.0 0.223 0.223 0.000 5 2 no 0.000 0 0
1 90 PHE QD 59 no 100.0 100.0 2.543 2.543 0.000 8 4 no 0.000 0 0
1 90 PHE QE 49 no 100.0 100.0 11.626 11.627 0.000 9 3 no 0.077 0 0
1 91 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 92 TYR QD 28 no 95.0 92.9 22.685 24.409 1.724 14 4 yes 2.905 6 6
1 92 TYR QE 37 no 95.0 93.9 46.840 49.902 3.062 12 7 yes 3.552 8 10
1 93 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 93 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 94 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 VAL QG 14 no 100.0 100.0 4.507 4.508 0.001 18 5 no 0.097 0 0
1 97 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 97 LEU QD 35 no 80.0 99.8 0.849 0.851 0.002 12 2 no 0.092 0 0
1 98 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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