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 |
|
|
561312 |
2m0u   |
18825 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 6.4
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.390
_Stereo_assign_list.Total_e_high_states 93.797
_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 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASP QB 28 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.129 0 0
1 4 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 4 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 5 PHE QB 72 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.144 0 0
1 8 LEU QD 118 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 9 PRO QG 121 yes 80.0 31.2 0.243 0.779 0.536 2 1 no 0.000 0 0
1 11 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 CYS QB 38 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 14 LEU QB 10 no 100.0 99.9 3.382 3.386 0.004 12 0 no 0.128 0 0
1 14 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.095 0 0
1 15 GLU QB 39 no 65.0 48.7 2.383 4.891 2.508 6 2 yes 2.634 20 30
1 16 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLY QA 22 no 100.0 100.0 0.727 0.727 0.000 9 4 no 0.020 0 0
1 18 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 19 ASN QB 78 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.061 0 0
1 19 ASN QD 77 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.061 0 0
1 21 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 PHE QB 4 no 100.0 99.9 3.192 3.196 0.004 15 0 no 0.107 0 0
1 25 LEU QD 37 no 50.0 86.6 0.758 0.875 0.117 6 0 no 0.873 0 2
1 28 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 29 LYS QE 114 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 29 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 31 LYS QD 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 32 LEU QD 45 no 100.0 92.9 0.036 0.039 0.003 5 0 no 0.612 0 1
1 34 GLN QB 84 no 30.0 100.0 0.350 0.350 0.000 3 0 no 0.026 0 0
1 34 GLN QE 83 no 45.0 82.0 0.740 0.902 0.163 3 0 no 0.906 0 6
1 34 GLN QG 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 35 TYR QB 68 no 90.0 99.6 0.083 0.083 0.000 4 0 no 0.069 0 0
1 36 ILE QG 25 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.062 0 0
1 38 LEU QD 44 yes 85.0 74.8 0.712 0.952 0.240 5 0 yes 1.501 2 3
1 39 VAL QG 16 yes 75.0 76.0 0.479 0.630 0.151 10 0 no 0.750 0 5
1 40 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 75 no 70.0 84.6 0.729 0.862 0.133 4 1 yes 1.770 6 10
1 41 PRO QB 46 no 100.0 100.0 3.378 3.378 0.000 5 2 no 0.067 0 0
1 41 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QG 108 no 100.0 99.8 1.512 1.515 0.003 2 0 no 0.077 0 0
1 42 GLY QA 86 no 90.0 71.9 2.067 2.876 0.809 3 3 no 0.067 0 0
1 44 PRO QB 36 no 100.0 100.0 1.441 1.441 0.000 6 0 no 0.062 0 0
1 44 PRO QG 74 no 60.0 49.6 0.723 1.456 0.733 4 1 no 0.915 0 5
1 46 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 47 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.070 0 0
1 47 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 47 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 50 LEU QB 15 no 100.0 100.0 0.698 0.698 0.000 11 4 no 0.040 0 0
1 50 LEU QD 9 no 80.0 90.5 0.507 0.560 0.053 13 2 no 0.496 0 0
1 51 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 54 ASP QB 21 no 95.0 94.9 1.394 1.468 0.075 9 2 yes 1.212 1 1
1 55 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QB 30 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.079 0 0
1 56 LEU QD 11 no 100.0 100.0 0.658 0.658 0.000 12 4 no 0.015 0 0
1 57 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 VAL QG 7 no 80.0 94.0 1.818 1.934 0.116 14 4 no 0.761 0 5
1 60 ASN QD 104 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.128 0 0
1 62 GLU QB 63 no 100.0 100.0 1.446 1.447 0.001 4 0 no 0.054 0 0
1 62 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASN QD 124 yes 95.0 98.7 0.807 0.817 0.011 1 0 no 0.443 0 0
1 64 VAL QG 1 no 100.0 100.0 23.759 23.764 0.005 41 6 no 0.157 0 0
1 65 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 65 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 66 LYS QD 102 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.215 0 0
1 66 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 67 GLU QG 19 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.164 0 0
1 70 GLN QB 101 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.131 0 0
1 70 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 71 GLN QE 82 no 100.0 99.9 1.318 1.319 0.001 3 0 no 0.093 0 0
1 71 GLN QG 32 no 100.0 100.0 0.857 0.857 0.000 7 0 no 0.011 0 0
1 72 VAL QG 12 no 0.0 0.0 0.000 0.003 0.003 12 6 no 0.090 0 0
1 73 VAL QG 8 yes 95.0 99.4 1.882 1.893 0.010 13 0 no 0.354 0 0
1 74 SER QB 58 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 75 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QD 29 no 0.0 0.0 0.000 0.002 0.002 8 6 no 0.130 0 0
1 75 ARG QG 81 no 20.0 26.0 0.019 0.075 0.056 3 0 no 0.339 0 0
1 76 ILE QG 20 no 100.0 100.0 1.365 1.365 0.001 9 2 no 0.000 0 0
1 77 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 81 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 81 ASN QD 125 yes 85.0 50.2 1.725 3.435 1.711 1 1 no 0.922 0 2
1 83 VAL QG 3 no 100.0 100.0 0.414 0.414 0.000 15 0 no 0.000 0 0
1 84 ARG QB 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 85 LEU QD 17 no 50.0 57.9 0.454 0.785 0.331 10 2 yes 1.071 6 20
1 86 LEU QD 31 yes 95.0 97.5 1.852 1.900 0.048 7 0 no 0.658 0 1
1 87 VAL QG 2 no 100.0 99.9 10.038 10.044 0.006 34 4 no 0.118 0 0
1 88 VAL QG 43 no 85.0 51.6 0.346 0.672 0.325 5 0 yes 1.869 2 2
1 89 ASP QB 97 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.167 0 0
1 90 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 93 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLN QG 18 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.076 0 0
1 96 LEU QB 76 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.121 0 0
1 96 LEU QD 5 yes 95.0 96.8 4.302 4.444 0.141 15 2 yes 1.188 1 1
1 97 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 98 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.098 0 0
1 99 LEU QB 42 no 100.0 95.2 0.007 0.008 0.000 5 0 no 0.381 0 0
1 99 LEU QD 14 no 75.0 50.7 0.666 1.312 0.647 11 4 yes 2.029 4 5
1 101 VAL QG 34 no 50.0 26.1 0.283 1.084 0.802 6 0 yes 1.878 8 9
1 102 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 VAL QG 26 no 60.0 43.8 1.491 3.407 1.916 8 2 yes 2.076 11 22
1 107 LEU QB 73 no 70.0 56.3 0.214 0.381 0.167 4 1 no 0.475 0 0
1 107 LEU QD 50 no 60.0 13.1 0.071 0.542 0.472 4 0 yes 1.619 5 9
1 108 LEU QB 40 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.045 0 0
1 108 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 109 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 111 GLN QG 48 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.221 0 0
1 112 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 112 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0
1 114 PRO QD 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 116 GLN QB 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.155 0 0
1 116 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 GLN QB 123 no 55.0 59.5 0.000 0.000 0.000 2 2 no 0.012 0 0
2 1 GLN QG 122 no 55.0 59.5 0.000 0.000 0.000 2 2 no 0.012 0 0
2 4 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 5 LEU QB 13 no 40.0 73.4 0.082 0.112 0.030 11 0 no 0.311 0 0
stop_
save_
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