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 |
|
|
377291 |
1g47   |
4884 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g47
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 7.8
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 5.9
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 36.640
_Stereo_assign_list.Total_e_high_states 593.853
_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 SER QB 90 no 68.0 99.8 0.414 0.415 0.001 4 0 no 0.124 0 0
1 14 CYS QB 7 no 100.0 34.5 1.306 3.781 2.475 19 6 no 0.313 0 0
1 15 GLU QB 14 yes 92.0 22.2 1.518 6.835 5.317 16 5 yes 1.580 24 27
1 15 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 16 ARG QB 27 no 68.0 95.9 0.738 0.770 0.032 13 5 no 0.357 0 0
1 17 CYS QB 36 no 100.0 99.0 0.797 0.806 0.008 11 4 no 0.141 0 0
1 18 LYS QB 81 no 76.0 82.5 0.063 0.077 0.013 6 3 no 0.277 0 0
1 18 LYS QD 35 no 56.0 97.2 0.218 0.224 0.006 12 9 no 0.297 0 0
1 18 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 18 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 14 9 no 0.000 0 0
1 19 GLY QA 61 no 100.0 99.9 0.975 0.976 0.001 9 4 no 0.089 0 0
1 20 GLY QA 41 no 100.0 99.6 2.172 2.181 0.009 10 2 no 0.150 0 0
1 21 PHE QB 44 no 100.0 100.0 0.004 0.004 0.000 10 3 no 0.000 0 0
1 21 PHE QD 1 yes 100.0 99.8 59.118 59.229 0.111 24 8 no 0.279 0 0
1 21 PHE QE 43 yes 100.0 99.6 28.029 28.132 0.103 10 3 no 0.000 0 0
1 23 PRO QB 16 no 100.0 0.0 0.000 0.001 0.001 16 7 no 0.112 0 0
1 23 PRO QD 24 no 100.0 99.8 0.248 0.248 0.000 14 7 no 0.057 0 0
1 23 PRO QG 33 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 25 GLU QB 31 no 16.0 75.1 0.005 0.006 0.002 12 5 no 0.128 0 0
1 25 GLU QG 60 no 24.0 86.8 0.013 0.015 0.002 9 4 no 0.117 0 0
1 26 LYS QG 91 no 44.0 100.0 0.335 0.335 0.000 4 1 no 0.031 0 0
1 27 ILE QG 51 no 100.0 95.6 0.416 0.435 0.019 9 1 no 0.485 0 0
1 28 VAL QG 2 no 100.0 99.9 3.669 3.672 0.003 23 13 no 0.201 0 0
1 29 ASN QB 32 no 100.0 98.7 3.311 3.354 0.043 12 6 no 0.338 0 0
1 29 ASN QD 92 no 28.0 99.8 0.119 0.120 0.000 4 3 no 0.065 0 0
1 30 SER QB 57 no 100.0 99.3 5.705 5.747 0.042 9 3 no 0.337 0 0
1 31 ASN QB 79 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.176 0 0
1 31 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 33 GLU QB 34 no 100.0 99.9 2.032 2.033 0.001 12 7 no 0.084 0 0
1 33 GLU QG 47 no 100.0 99.5 2.691 2.704 0.013 10 4 no 0.349 0 0
1 34 LEU QB 8 no 100.0 99.9 4.744 4.749 0.006 19 7 no 0.166 0 0
1 34 LEU QD 3 no 88.0 99.3 1.035 1.042 0.007 21 8 no 0.314 0 0
1 35 TYR QB 9 no 100.0 98.9 3.903 3.947 0.044 19 9 no 0.290 0 0
1 35 TYR QD 39 no 100.0 100.0 47.233 47.252 0.019 11 8 no 0.338 0 0
1 35 TYR QE 10 no 100.0 100.0 104.893 104.935 0.042 19 14 no 0.267 0 0
1 37 GLU QG 29 no 100.0 99.5 2.837 2.852 0.014 12 4 no 0.231 0 0
1 38 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLN QE 95 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 39 CYS QB 6 no 100.0 97.0 2.991 3.083 0.093 19 6 no 0.357 0 0
1 40 PHE QB 26 no 100.0 93.3 2.017 2.162 0.145 13 5 no 0.298 0 0
1 40 PHE QD 74 no 100.0 99.2 5.754 5.800 0.046 7 6 no 0.263 0 0
1 40 PHE QE 86 no 100.0 100.0 12.923 12.926 0.003 5 2 no 0.116 0 0
1 41 VAL QG 5 no 88.0 100.0 0.011 0.011 0.000 19 2 no 0.000 0 0
1 42 CYS QB 12 no 100.0 98.2 1.209 1.231 0.022 17 3 no 0.181 0 0
1 44 GLN QE 97 no 96.0 99.7 1.797 1.803 0.006 2 2 no 0.155 0 0
1 44 GLN QG 37 no 92.0 98.4 0.392 0.399 0.007 11 5 no 0.214 0 0
1 45 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 46 PHE QB 85 no 96.0 98.0 0.758 0.774 0.016 5 1 no 0.260 0 0
1 46 PHE QD 100 yes 100.0 99.9 2.849 2.852 0.002 1 0 no 0.223 0 0
1 47 GLN QG 84 no 28.0 96.0 0.196 0.205 0.008 5 1 no 0.216 0 0
1 48 GLN QB 53 no 96.0 94.0 2.013 2.142 0.129 9 2 no 0.542 0 1
1 48 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 PHE QB 46 no 76.0 87.1 1.230 1.412 0.182 10 4 no 0.279 0 0
1 49 PHE QD 63 yes 100.0 99.8 9.013 9.032 0.019 9 6 no 0.231 0 0
1 50 PRO QB 52 no 96.0 97.1 1.106 1.138 0.033 9 2 no 0.199 0 0
1 50 PRO QD 62 no 60.0 84.5 0.068 0.080 0.012 9 6 no 0.000 0 0
1 50 PRO QG 72 no 72.0 99.7 0.276 0.277 0.001 7 4 no 0.106 0 0
1 51 GLU QB 78 no 52.0 97.0 0.169 0.174 0.005 6 1 no 0.199 0 0
1 51 GLU QG 98 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.198 0 0
1 52 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LEU QD 68 no 92.0 99.9 5.638 5.645 0.007 7 1 no 0.000 0 0
1 54 PHE QB 50 no 84.0 89.6 1.376 1.535 0.159 10 6 no 0.121 0 0
1 54 PHE QD 71 no 100.0 100.0 6.720 6.720 0.000 7 3 no 0.047 0 0
1 54 PHE QE 38 no 100.0 99.9 16.933 16.953 0.020 11 8 no 0.275 0 0
1 55 TYR QB 56 no 96.0 94.5 0.254 0.269 0.015 9 3 no 0.243 0 0
1 55 TYR QD 66 no 100.0 94.8 22.006 23.205 1.199 8 6 yes 1.709 13 16
1 55 TYR QE 101 no 100.0 79.6 26.772 33.629 6.856 1 1 no 0.090 0 0
1 56 GLU QB 45 no 44.0 95.1 0.665 0.699 0.034 10 4 no 0.345 0 0
1 56 GLU QG 59 no 12.0 61.2 0.087 0.142 0.055 9 4 no 0.623 0 2
1 57 PHE QB 49 no 8.0 88.4 0.009 0.011 0.001 10 6 no 0.176 0 0
1 57 PHE QD 94 no 64.0 47.8 3.279 6.856 3.577 3 3 yes 3.978 15 15
1 58 GLU QB 55 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.051 0 0
1 58 GLU QG 70 no 100.0 0.0 0.000 0.008 0.008 7 3 no 0.205 0 0
1 59 GLY QA 77 no 92.0 99.2 0.369 0.372 0.003 6 1 no 0.136 0 0
1 60 ARG QB 18 no 96.0 67.4 0.979 1.453 0.474 16 8 no 0.086 0 0
1 60 ARG QD 64 no 100.0 0.0 0.000 0.001 0.001 9 7 no 0.143 0 0
1 60 ARG QG 22 no 96.0 96.4 0.000 0.000 0.000 15 9 no 0.041 0 0
1 61 LYS QB 19 no 48.0 91.7 0.018 0.020 0.002 16 11 no 0.181 0 0
1 61 LYS QD 20 no 100.0 99.5 2.192 2.203 0.011 16 13 no 0.285 0 0
1 61 LYS QE 21 no 88.0 97.4 2.344 2.405 0.062 15 9 no 0.338 0 0
1 61 LYS QG 11 no 100.0 99.5 1.297 1.303 0.006 18 13 no 0.200 0 0
1 62 TYR QB 15 no 100.0 97.9 4.055 4.140 0.085 16 7 no 0.916 0 1
1 62 TYR QD 4 yes 100.0 100.0 84.501 84.529 0.028 20 11 no 0.181 0 0
1 62 TYR QE 48 yes 100.0 80.2 37.761 47.087 9.325 10 5 yes 4.862 13 13
1 63 CYS QB 30 no 100.0 98.1 3.491 3.560 0.069 12 5 no 0.298 0 0
1 64 GLU QB 54 no 96.0 100.0 0.058 0.058 0.000 9 3 no 0.000 0 0
1 64 GLU QG 58 no 96.0 99.9 1.499 1.500 0.001 9 4 no 0.107 0 0
1 65 HIS QB 40 no 100.0 100.0 0.357 0.357 0.000 10 2 no 0.000 0 0
1 66 ASP QB 13 no 100.0 91.7 0.436 0.475 0.039 17 9 no 0.250 0 0
1 67 PHE QB 28 no 100.0 88.9 1.785 2.008 0.222 13 6 no 0.916 0 1
1 67 PHE QD 80 no 48.0 36.5 0.231 0.635 0.403 6 3 yes 1.043 1 13
1 67 PHE QE 93 no 52.0 54.2 5.708 10.541 4.832 3 3 yes 4.474 26 26
1 68 GLN QB 17 no 100.0 99.5 0.904 0.909 0.005 16 8 no 0.126 0 0
1 68 GLN QG 23 no 64.0 95.3 0.104 0.109 0.005 15 10 no 0.157 0 0
1 69 MET QG 87 no 16.0 99.7 0.065 0.065 0.000 5 3 no 0.051 0 0
1 70 LEU QB 42 no 100.0 100.0 0.797 0.798 0.000 10 3 no 0.071 0 0
1 70 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 PHE QB 67 no 96.0 99.5 0.894 0.899 0.004 7 1 no 0.199 0 0
1 71 PHE QD 96 yes 84.0 89.3 0.277 0.310 0.033 2 1 no 0.906 0 1
1 73 PRO QB 88 no 8.0 74.4 0.033 0.044 0.011 4 0 no 0.404 0 0
1 73 PRO QD 82 no 100.0 0.2 0.000 0.022 0.022 5 0 no 0.455 0 0
stop_
save_
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