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 |
|
|
590155 |
2n03   |
19753 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n03
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 6.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.005
_Stereo_assign_list.Total_e_high_states 264.139
_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 11 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.088 0 0
1 21 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 17 no 100.0 100.0 18.471 18.474 0.003 33 7 no 0.163 0 0
1 30 LEU QD 4 no 100.0 99.9 9.674 9.684 0.010 52 5 no 0.297 0 0
1 33 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.041 0 0
1 35 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 36 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 38 VAL QG 21 no 100.0 100.0 6.667 6.667 0.000 27 1 no 0.046 0 0
1 47 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LEU QD 11 no 100.0 89.8 9.463 10.533 1.070 36 3 yes 2.152 5 8
1 49 VAL QG 12 no 100.0 99.3 10.009 10.080 0.071 35 2 no 0.447 0 0
1 51 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QD 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.123 0 0
1 52 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 VAL QG 18 no 100.0 0.0 0.000 0.002 0.002 32 8 no 0.117 0 0
1 80 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 5 no 100.0 99.0 8.828 8.918 0.090 51 8 no 0.870 0 3
1 83 ASN QD 48 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.139 0 0
1 86 LEU QD 22 no 95.0 90.7 2.890 3.187 0.297 26 3 yes 1.869 1 4
1 87 VAL QG 3 no 100.0 100.0 18.302 18.307 0.005 53 7 no 0.231 0 0
1 89 LYS QG 40 no 100.0 0.0 0.000 0.049 0.049 8 2 no 0.653 0 2
1 90 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 91 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 92 VAL QG 2 no 100.0 100.0 29.039 29.052 0.013 57 15 no 0.159 0 0
1 93 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ARG QD 64 no 0.0 0.0 0.000 0.210 0.210 4 0 yes 1.735 1 2
1 94 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 96 ASN QD 53 no 100.0 0.0 0.000 0.020 0.020 6 2 no 0.587 0 1
1 97 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QD 15 no 100.0 90.9 6.586 7.247 0.661 33 4 yes 2.251 4 6
1 99 GLN QE 32 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.112 0 0
1 103 CYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 109 ARG QD 37 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.405 0 0
1 109 ARG QG 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.139 0 0
1 111 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLN QG 28 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.157 0 0
1 120 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QD 7 no 100.0 95.1 12.330 12.968 0.638 46 4 yes 1.325 4 11
1 126 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 GLU QG 33 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.145 0 0
1 131 GLN QE 35 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.107 0 0
1 136 VAL QG 13 no 100.0 99.9 11.014 11.030 0.015 35 4 no 0.297 0 0
1 139 LEU QD 24 no 60.0 98.5 0.187 0.190 0.003 24 6 no 0.101 0 0
1 143 LEU QD 9 no 100.0 99.9 15.372 15.386 0.014 44 5 no 0.308 0 0
1 147 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 VAL QG 20 no 100.0 100.0 16.539 16.540 0.000 29 3 no 0.068 0 0
1 154 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 154 LEU QD 16 no 100.0 99.6 3.405 3.419 0.013 33 5 no 0.314 0 0
1 155 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 158 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 158 LEU QD 8 no 100.0 100.0 10.526 10.527 0.001 45 9 no 0.066 0 0
1 159 GLN QG 27 no 100.0 0.0 0.000 0.007 0.007 14 0 no 0.168 0 0
1 160 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 160 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 163 VAL QG 1 no 100.0 99.8 7.370 7.388 0.018 65 11 no 0.342 0 0
1 166 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 166 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 169 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 169 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 170 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 170 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 171 LEU QD 6 no 100.0 100.0 17.475 17.482 0.007 47 10 no 0.113 0 0
1 173 ASP QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 174 VAL QG 26 no 100.0 99.8 3.800 3.807 0.007 21 3 no 0.203 0 0
1 181 LEU QD 14 no 95.0 98.7 5.924 6.003 0.078 33 2 no 0.853 0 1
1 188 LEU QD 30 no 90.0 89.9 4.413 4.907 0.494 13 0 yes 1.559 4 6
1 192 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 196 LEU QD 25 no 100.0 98.5 4.461 4.531 0.070 23 3 no 0.609 0 1
1 200 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 201 VAL QG 23 no 100.0 99.9 13.710 13.717 0.007 24 3 no 0.176 0 0
1 203 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 207 LEU QD 19 no 100.0 99.5 3.378 3.395 0.017 30 4 no 0.284 0 0
1 209 LEU QD 10 no 100.0 99.1 10.299 10.389 0.090 37 9 no 0.798 0 1
1 210 LEU QD 29 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.071 0 0
1 215 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 215 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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