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 |
|
|
526501 |
2liw   |
17907 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2liw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_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 0.952
_Stereo_assign_list.Total_e_high_states 323.916
_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 LEU QB 83 no 100.0 99.7 1.036 1.038 0.003 7 0 no 0.081 0 0
1 3 LEU QD 89 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.092 0 0
1 6 ARG QB 80 no 100.0 99.6 1.139 1.144 0.004 8 2 no 0.088 0 0
1 6 ARG QG 59 no 100.0 99.6 1.019 1.023 0.004 12 2 no 0.088 0 0
1 10 MET QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 12 PRO QB 100 no 100.0 99.6 0.220 0.221 0.001 4 0 no 0.080 0 0
1 12 PRO QD 87 no 80.0 99.8 0.117 0.117 0.000 6 0 no 0.040 0 0
1 12 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 13 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ASN QB 43 no 100.0 98.8 1.115 1.129 0.014 15 0 no 0.122 0 0
1 15 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QB 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
1 18 ASN QB 64 no 85.0 0.0 0.000 0.018 0.018 12 4 no 0.103 0 0
1 18 ASN QD 73 no 100.0 95.0 0.303 0.319 0.016 10 2 no 0.101 0 0
1 19 LEU QB 54 no 100.0 99.4 2.755 2.770 0.015 13 4 no 0.099 0 0
1 19 LEU QD 38 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.099 0 0
1 21 GLU QG 15 no 100.0 99.3 1.716 1.727 0.012 22 7 no 0.120 0 0
1 22 ILE QG 51 no 100.0 99.9 6.543 6.549 0.006 13 1 no 0.080 0 0
1 23 LYS QB 44 no 100.0 99.9 2.813 2.817 0.004 15 1 no 0.068 0 0
1 23 LYS QD 67 no 100.0 99.1 0.898 0.906 0.008 11 1 no 0.093 0 0
1 23 LYS QG 27 no 100.0 99.6 0.953 0.956 0.004 19 4 no 0.082 0 0
1 24 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 49 no 100.0 0.0 0.000 0.016 0.016 14 2 no 0.125 0 0
1 26 LEU QB 60 no 100.0 99.5 0.950 0.954 0.005 12 3 no 0.087 0 0
1 27 LYS QB 63 no 100.0 99.4 0.343 0.345 0.002 12 4 no 0.076 0 0
1 27 LYS QD 14 no 100.0 99.6 4.316 4.333 0.017 22 5 no 0.107 0 0
1 27 LYS QG 28 no 100.0 95.7 0.376 0.393 0.017 19 5 no 0.092 0 0
1 28 GLN QB 69 no 100.0 99.5 1.514 1.521 0.008 11 5 no 0.103 0 0
1 28 GLN QG 40 no 100.0 99.3 0.717 0.722 0.005 16 5 no 0.087 0 0
1 29 GLN QB 33 no 100.0 100.0 3.718 3.719 0.000 17 1 no 0.061 0 0
1 29 GLN QE 46 no 100.0 99.7 4.267 4.281 0.015 14 0 no 0.116 0 0
1 29 GLN QG 24 no 100.0 99.8 5.856 5.867 0.012 19 3 no 0.103 0 0
1 30 LEU QB 71 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.062 0 0
1 32 GLU QB 56 no 100.0 99.7 3.879 3.890 0.011 12 0 no 0.083 0 0
1 32 GLU QG 79 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.075 0 0
1 34 LEU QB 50 no 100.0 100.0 3.374 3.375 0.001 13 0 no 0.074 0 0
1 37 GLU QB 55 no 100.0 99.8 1.985 1.989 0.004 12 0 no 0.098 0 0
1 37 GLU QG 96 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.079 0 0
1 38 GLU QG 12 no 100.0 99.4 3.180 3.200 0.020 23 3 no 0.112 0 0
1 39 SER QB 86 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.099 0 0
1 40 GLU QB 78 no 100.0 99.2 1.129 1.138 0.009 8 0 no 0.107 0 0
1 41 ILE QG 32 no 100.0 98.4 1.884 1.915 0.030 17 1 no 0.124 0 0
1 43 GLU QB 45 no 100.0 99.6 1.424 1.429 0.006 15 7 no 0.088 0 0
1 43 GLU QG 82 no 95.0 0.0 0.000 0.003 0.003 8 4 no 0.074 0 0
1 44 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 45 GLN QB 16 no 100.0 99.5 3.150 3.166 0.016 21 1 no 0.102 0 0
1 45 GLN QE 84 no 100.0 95.0 0.116 0.122 0.006 7 1 no 0.092 0 0
1 45 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 23 no 100.0 99.6 1.167 1.172 0.004 19 2 no 0.088 0 0
1 46 LYS QG 26 no 100.0 99.7 2.511 2.519 0.008 19 4 no 0.093 0 0
1 47 PHE QB 10 no 100.0 99.9 3.861 3.863 0.002 25 5 no 0.070 0 0
1 49 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.053 0 0
1 50 LEU QB 36 no 100.0 99.9 4.101 4.104 0.003 16 0 no 0.081 0 0
1 51 GLY QA 88 no 100.0 99.6 0.998 1.003 0.004 6 2 no 0.079 0 0
1 52 LEU QB 5 no 100.0 98.8 2.029 2.054 0.025 27 8 no 0.082 0 0
1 53 ASP QB 72 no 100.0 0.0 0.000 0.019 0.019 10 2 no 0.097 0 0
1 54 SER QB 53 no 100.0 99.4 2.211 2.225 0.014 13 2 no 0.091 0 0
1 55 ILE QG 70 no 100.0 99.9 2.181 2.183 0.002 10 0 no 0.066 0 0
1 56 VAL QG 7 no 80.0 0.0 0.000 0.026 0.026 26 6 no 0.137 0 0
1 57 GLY QA 4 no 100.0 98.9 2.798 2.829 0.031 31 10 no 0.100 0 0
1 58 VAL QG 58 no 100.0 0.0 0.000 0.020 0.020 12 2 no 0.141 0 0
1 59 GLU QB 68 no 100.0 99.1 2.007 2.025 0.018 11 2 no 0.113 0 0
1 59 GLU QG 6 no 100.0 99.4 2.832 2.849 0.017 26 6 no 0.115 0 0
1 60 TRP QB 13 no 100.0 99.5 3.308 3.324 0.016 23 6 no 0.114 0 0
1 65 ASN QB 48 no 100.0 99.7 3.087 3.097 0.009 14 2 no 0.099 0 0
1 65 ASN QD 21 no 100.0 99.9 6.847 6.857 0.010 20 6 no 0.091 0 0
1 66 GLN QB 47 no 100.0 99.7 2.576 2.583 0.007 14 2 no 0.093 0 0
1 66 GLN QG 25 no 100.0 99.2 1.027 1.035 0.008 19 4 no 0.096 0 0
1 68 TYR QB 35 no 100.0 99.4 1.370 1.379 0.008 16 0 no 0.092 0 0
1 69 ASN QB 37 no 100.0 97.6 0.853 0.874 0.021 16 2 no 0.127 0 0
1 69 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.067 0 0
1 70 LEU QB 19 no 100.0 99.7 1.105 1.108 0.003 20 3 no 0.098 0 0
1 71 ASN QB 94 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 72 LEU QB 41 no 100.0 98.5 0.452 0.459 0.007 16 8 no 0.093 0 0
1 72 LEU QD 2 no 100.0 99.8 31.678 31.730 0.052 48 19 no 0.133 0 0
1 73 LYS QB 22 no 100.0 98.3 1.193 1.214 0.021 19 2 no 0.119 0 0
1 73 LYS QD 101 no 100.0 0.0 0.000 0.012 0.012 4 2 no 0.104 0 0
1 73 LYS QG 42 no 100.0 99.3 1.247 1.256 0.008 15 0 no 0.089 0 0
1 76 LYS QB 9 no 100.0 99.8 5.568 5.582 0.014 26 11 no 0.107 0 0
1 76 LYS QD 39 no 100.0 99.8 7.182 7.196 0.014 16 5 no 0.101 0 0
1 76 LYS QE 8 no 100.0 99.4 4.159 4.183 0.024 26 9 no 0.105 0 0
1 77 LEU QB 34 no 100.0 99.9 6.298 6.307 0.008 17 3 no 0.077 0 0
1 78 TYR QB 93 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 79 ASP QB 30 no 100.0 99.3 2.027 2.042 0.014 18 4 no 0.092 0 0
1 80 TYR QB 61 no 100.0 99.9 0.885 0.886 0.001 12 4 no 0.064 0 0
1 81 PRO QB 74 no 100.0 99.8 4.715 4.722 0.007 10 3 no 0.089 0 0
1 81 PRO QD 52 no 100.0 100.0 4.087 4.089 0.002 13 2 no 0.093 0 0
1 81 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 11 no 100.0 99.9 3.024 3.028 0.004 25 10 no 0.077 0 0
1 83 LEU QD 1 no 100.0 99.9 71.810 71.849 0.039 67 18 no 0.119 0 0
1 84 LEU QB 31 no 100.0 99.6 4.325 4.342 0.017 18 7 no 0.106 0 0
1 84 LEU QD 3 no 100.0 99.9 27.967 28.001 0.033 34 13 no 0.129 0 0
1 85 GLU QG 20 no 100.0 99.2 3.605 3.634 0.029 20 4 no 0.114 0 0
1 86 LEU QB 17 no 100.0 99.8 5.274 5.284 0.009 21 5 no 0.089 0 0
1 86 LEU QD 18 no 100.0 100.0 10.390 10.390 0.000 21 7 no 0.000 0 0
1 88 GLY QA 57 no 100.0 99.9 1.787 1.788 0.001 12 2 no 0.103 0 0
1 89 TYR QB 77 no 100.0 99.8 2.326 2.330 0.004 8 0 no 0.075 0 0
1 90 ILE QG 66 no 100.0 100.0 5.756 5.759 0.003 11 0 no 0.065 0 0
1 93 ILE QG 76 no 100.0 99.8 2.510 2.514 0.004 9 0 no 0.082 0 0
1 94 LEU QB 29 no 100.0 99.6 1.521 1.527 0.006 18 0 no 0.079 0 0
1 95 SER QB 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 97 GLN QB 75 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.085 0 0
1 97 GLN QE 90 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.096 0 0
1 97 GLN QG 65 no 100.0 100.0 2.009 2.010 0.001 11 0 no 0.055 0 0
1 98 GLY QA 81 no 100.0 99.8 1.493 1.496 0.003 8 4 no 0.090 0 0
stop_
save_
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