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 |
|
|
476793 |
2kor   |
16527 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kor
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 6.7
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 10.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.237
_Stereo_assign_list.Total_e_high_states 131.101
_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 4 GLN QB 22 yes 95.0 98.5 0.412 0.419 0.006 33 21 no 0.285 0 0
1 4 GLN QE 53 no 90.0 68.8 0.150 0.218 0.068 20 15 yes 1.156 1 1
1 4 GLN QG 30 no 100.0 100.0 1.667 1.668 0.001 30 20 no 0.082 0 0
1 5 GLU QB 79 no 50.0 99.9 0.039 0.039 0.000 11 6 no 0.017 0 0
1 5 GLU QG 77 no 80.0 36.3 0.010 0.028 0.018 12 8 no 0.416 0 0
1 6 GLU QB 43 no 95.0 97.4 1.283 1.317 0.034 24 8 no 0.677 0 1
1 6 GLU QG 75 no 85.0 67.0 0.021 0.031 0.010 12 5 no 0.450 0 0
1 7 ILE QG 15 no 100.0 98.2 1.656 1.687 0.031 36 7 no 0.450 0 0
1 8 VAL QG 4 no 100.0 99.8 6.714 6.725 0.012 58 30 no 0.195 0 0
1 10 GLY QA 19 no 95.0 95.6 0.257 0.269 0.012 33 14 no 0.466 0 0
1 11 LEU QB 14 no 100.0 99.2 1.457 1.468 0.011 37 19 no 0.215 0 0
1 11 LEU QD 31 no 90.0 92.1 5.727 6.216 0.489 29 13 yes 1.549 3 7
1 13 GLU QB 56 no 100.0 98.2 0.059 0.060 0.001 19 13 no 0.145 0 0
1 13 GLU QG 47 no 95.0 99.8 0.001 0.001 0.000 22 14 no 0.145 0 0
1 14 ILE QG 16 no 100.0 94.3 0.837 0.887 0.050 36 15 no 0.021 0 0
1 15 VAL QG 2 no 100.0 100.0 12.653 12.657 0.003 66 33 no 0.089 0 0
1 16 ASN QB 24 no 100.0 99.8 0.302 0.302 0.001 32 13 no 0.120 0 0
1 16 ASN QD 46 no 95.0 97.6 0.672 0.688 0.016 23 11 no 0.477 0 0
1 17 GLU QB 64 no 95.0 91.8 0.314 0.342 0.028 17 10 no 0.398 0 0
1 17 GLU QG 23 no 100.0 99.9 1.206 1.208 0.002 33 22 no 0.076 0 0
1 18 ILE QG 18 no 60.0 68.3 0.397 0.581 0.184 34 14 no 0.870 0 8
1 20 GLY QA 71 no 15.0 6.9 0.000 0.000 0.000 13 4 no 0.021 0 0
1 21 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 PRO QB 59 no 100.0 100.0 0.071 0.071 0.000 18 8 no 0.000 0 0
1 22 PRO QD 49 no 100.0 100.0 0.504 0.504 0.000 21 10 no 0.000 0 0
1 22 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 23 VAL QG 60 no 100.0 98.1 1.169 1.192 0.022 18 10 no 0.507 0 1
1 24 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLU QG 94 no 20.0 40.8 0.058 0.143 0.084 2 1 no 0.635 0 4
1 25 ASP QB 63 no 100.0 94.4 0.150 0.159 0.009 17 9 no 0.140 0 0
1 26 VAL QG 8 no 95.0 97.7 2.565 2.626 0.061 43 20 no 0.793 0 2
1 27 LYS QB 39 no 95.0 87.7 0.359 0.410 0.050 25 10 no 0.921 0 1
1 27 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 28 LEU QB 42 no 45.0 94.4 0.043 0.045 0.003 25 15 no 0.921 0 1
1 28 LEU QD 7 yes 85.0 60.0 0.228 0.379 0.152 46 31 no 0.958 0 4
1 29 ASP QB 87 no 50.0 42.6 0.048 0.112 0.064 7 0 no 0.596 0 4
1 30 LYS QB 25 no 100.0 93.1 1.951 2.096 0.145 32 25 no 0.707 0 7
1 30 LYS QD 70 no 70.0 42.3 0.024 0.057 0.033 14 8 no 0.455 0 0
1 30 LYS QE 65 no 65.0 73.4 0.542 0.738 0.196 16 11 yes 1.140 1 6
1 30 LYS QG 35 no 100.0 93.4 1.338 1.433 0.095 28 19 no 0.455 0 0
1 31 SER QB 48 no 30.0 36.5 0.082 0.225 0.143 21 7 no 0.710 0 2
1 32 PHE QB 54 no 100.0 98.6 0.183 0.186 0.003 19 3 no 0.125 0 0
1 34 ASP QB 78 no 90.0 85.3 0.185 0.216 0.032 11 4 no 0.610 0 1
1 35 ASP QB 26 no 35.0 51.4 0.405 0.788 0.383 31 18 yes 1.440 7 13
1 36 LEU QB 36 no 55.0 68.8 0.024 0.034 0.011 27 14 no 0.383 0 0
1 36 LEU QD 3 no 100.0 99.7 10.051 10.080 0.029 65 41 no 0.408 0 0
1 37 ASP QB 83 no 90.0 83.1 0.000 0.001 0.000 9 1 no 0.080 0 0
1 38 VAL QG 91 no 10.0 100.0 0.004 0.004 0.000 4 4 no 0.000 0 0
1 39 ASP QB 61 no 100.0 98.4 0.404 0.410 0.006 17 0 no 0.264 0 0
1 40 SER QB 73 no 90.0 99.0 0.170 0.172 0.002 12 1 no 0.079 0 0
1 41 LEU QB 82 yes 100.0 100.0 1.200 1.200 0.000 9 1 no 0.010 0 0
1 41 LEU QD 81 yes 100.0 99.9 11.667 11.679 0.012 10 4 no 0.151 0 0
1 42 SER QB 67 no 25.0 43.5 0.034 0.078 0.044 15 4 no 0.547 0 1
1 43 MET QB 66 no 60.0 96.4 1.119 1.160 0.041 15 4 no 0.573 0 2
1 43 MET QG 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 VAL QG 34 no 100.0 99.7 2.084 2.091 0.007 28 17 no 0.168 0 0
1 45 GLU QB 32 no 95.0 81.5 0.044 0.054 0.010 29 22 no 0.293 0 0
1 45 GLU QG 29 no 60.0 87.3 0.077 0.089 0.011 30 20 no 0.293 0 0
1 46 VAL QG 5 no 90.0 83.0 2.691 3.241 0.549 51 30 yes 1.317 5 10
1 47 VAL QG 12 no 100.0 99.9 4.190 4.193 0.003 38 22 no 0.125 0 0
1 48 VAL QG 51 no 90.0 92.5 1.936 2.093 0.157 20 9 no 0.932 0 4
1 51 GLU QB 38 no 100.0 100.0 0.407 0.407 0.000 26 14 no 0.024 0 0
1 51 GLU QG 17 yes 75.0 34.2 0.218 0.639 0.421 36 16 no 0.798 0 4
1 52 GLU QB 62 no 100.0 99.2 0.052 0.053 0.000 17 7 no 0.899 0 1
1 52 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.000 0 0
1 53 ARG QB 41 yes 100.0 100.0 1.652 1.652 0.000 25 14 no 0.033 0 0
1 53 ARG QD 52 no 75.0 89.6 0.099 0.110 0.011 20 14 no 0.466 0 0
1 53 ARG QG 37 no 95.0 92.4 0.073 0.079 0.006 27 15 no 0.018 0 0
1 54 PHE QB 21 no 100.0 95.4 0.706 0.741 0.034 33 17 no 0.466 0 0
1 55 ASP QB 89 no 50.0 100.0 0.657 0.657 0.000 5 0 no 0.048 0 0
1 56 VAL QG 13 no 90.0 92.0 4.542 4.937 0.396 37 15 yes 1.682 3 6
1 57 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 58 ILE QG 27 no 100.0 97.4 2.009 2.064 0.054 30 12 no 0.542 0 2
1 59 PRO QB 40 no 100.0 99.9 1.175 1.176 0.001 25 11 no 0.066 0 0
1 59 PRO QD 92 no 100.0 100.0 1.024 1.024 0.000 3 0 no 0.034 0 0
1 59 PRO QG 86 no 45.0 99.8 0.003 0.003 0.000 8 8 no 0.010 0 0
1 60 ASP QB 93 no 95.0 97.5 0.136 0.139 0.003 2 0 no 0.263 0 0
1 61 ASP QB 74 no 30.0 82.2 0.041 0.050 0.009 12 5 no 0.417 0 0
1 62 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 VAL QG 20 no 100.0 96.6 2.459 2.547 0.088 33 15 no 0.547 0 3
1 64 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 64 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 ASN QB 69 no 60.0 94.6 0.086 0.091 0.005 15 9 no 0.660 0 2
1 65 ASN QD 88 no 55.0 99.6 0.097 0.097 0.000 6 4 no 0.059 0 0
1 66 LEU QB 45 no 50.0 94.1 0.479 0.509 0.030 23 10 no 0.305 0 0
1 66 LEU QD 6 no 100.0 99.5 3.659 3.677 0.018 46 13 no 0.208 0 0
1 67 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 LYS QD 96 no 60.0 69.9 1.186 1.698 0.512 1 0 yes 1.842 11 12
1 67 LYS QG 50 no 80.0 99.8 1.454 1.457 0.003 20 4 no 0.142 0 0
1 69 VAL QG 1 no 100.0 96.4 6.433 6.675 0.242 73 38 yes 1.472 2 5
1 70 GLY QA 11 no 100.0 97.8 2.719 2.779 0.060 38 19 no 0.958 0 1
1 71 ASP QB 55 yes 80.0 70.2 0.243 0.346 0.103 19 7 no 0.798 0 3
1 74 LYS QB 58 no 95.0 84.0 0.551 0.656 0.105 18 7 yes 1.305 1 2
1 74 LYS QD 68 no 45.0 70.4 0.871 1.237 0.366 15 9 yes 1.107 3 9
1 74 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 75 TYR QB 100 no 100.0 100.0 0.038 0.038 0.000 1 1 no 0.000 0 0
1 76 ILE QG 33 no 100.0 100.0 0.991 0.991 0.000 28 11 no 0.037 0 0
1 77 LEU QB 44 no 100.0 99.7 0.319 0.321 0.001 23 9 no 0.090 0 0
1 77 LEU QD 85 no 100.0 99.4 5.241 5.271 0.030 8 7 no 0.771 0 1
1 78 ASP QB 80 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.047 0 0
1 79 HIS QB 57 no 80.0 76.6 0.234 0.306 0.071 18 5 no 0.031 0 0
1 80 GLN QB 28 no 80.0 87.9 0.148 0.168 0.020 30 18 no 0.360 0 0
1 80 GLN QE 9 no 90.0 93.9 2.330 2.483 0.152 40 14 no 0.771 0 6
1 80 GLN QG 10 no 95.0 87.4 1.098 1.256 0.158 38 17 yes 1.033 1 4
stop_
save_
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