NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376401 |
1fho   |
4373 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fho
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 43.1
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 44.646
_Stereo_assign_list.Total_e_high_states 105.410
_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 1 MET QB 61 no 40.0 6.9 0.001 0.020 0.019 4 0 no 0.234 0 0
1 7 LEU QB 53 no 36.0 39.7 0.001 0.003 0.002 5 2 no 0.112 0 0
1 7 LEU QD 75 no 64.0 20.2 0.066 0.326 0.260 3 2 no 0.912 0 11
1 9 ARG QB 100 no 60.0 3.9 0.011 0.279 0.268 1 0 yes 1.098 4 7
1 9 ARG QG 85 no 56.0 28.7 0.142 0.494 0.352 2 0 yes 1.645 3 6
1 11 ILE QG 40 yes 100.0 99.9 0.572 0.573 0.000 6 0 no 0.088 0 0
1 12 ARG QB 99 no 52.0 78.9 0.374 0.473 0.100 1 0 yes 1.043 1 3
1 12 ARG QG 98 no 96.0 86.4 0.038 0.044 0.006 1 0 no 0.831 0 1
1 13 HIS QB 23 no 76.0 84.6 0.600 0.709 0.109 8 0 yes 1.215 2 2
1 14 ASP QB 39 no 68.0 85.8 0.744 0.867 0.123 6 0 yes 1.224 1 3
1 16 PHE QB 11 no 92.0 90.8 2.244 2.472 0.228 11 1 no 0.940 0 4
1 17 GLN QB 19 yes 96.0 75.2 0.336 0.447 0.111 9 2 no 0.940 0 4
1 18 VAL QG 2 no 60.0 13.4 0.536 3.987 3.451 14 0 yes 2.325 31 48
1 19 TRP QB 38 no 100.0 90.8 1.914 2.108 0.194 6 0 yes 1.264 2 5
1 20 GLU QB 22 no 4.0 91.3 0.002 0.003 0.000 8 0 no 0.032 0 0
1 21 GLY QA 37 no 56.0 4.3 0.005 0.121 0.116 6 0 no 0.708 0 5
1 22 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QB 64 no 76.0 61.1 0.014 0.023 0.009 4 1 no 0.224 0 0
1 23 GLU QG 88 no 84.0 70.7 0.016 0.023 0.007 2 1 no 0.224 0 0
1 25 PRO QB 14 yes 84.0 70.7 0.115 0.163 0.048 10 0 no 0.974 0 1
1 26 LYS QB 59 no 68.0 79.3 0.133 0.168 0.035 4 0 no 0.543 0 2
1 27 LEU QB 16 yes 100.0 99.5 1.773 1.783 0.009 10 2 no 0.212 0 0
1 27 LEU QD 28 no 56.0 10.5 0.218 2.074 1.857 7 0 yes 2.033 21 32
1 28 ARG QB 102 no 100.0 71.2 0.000 0.001 0.000 1 1 no 0.103 0 0
1 30 VAL QG 1 yes 96.0 96.5 8.697 9.008 0.311 17 0 yes 1.886 3 4
1 31 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 32 LEU QB 4 no 92.0 72.3 0.561 0.776 0.215 14 1 yes 1.277 2 5
1 32 LEU QD 63 no 88.0 97.7 1.599 1.637 0.038 4 1 no 0.655 0 2
1 33 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QB 31 no 100.0 99.7 0.089 0.089 0.000 7 1 no 0.076 0 0
1 36 LYS QD 97 no 76.0 21.4 0.026 0.123 0.096 1 0 no 0.966 0 4
1 38 MET QB 30 no 72.0 41.3 0.400 0.969 0.569 7 1 yes 1.603 5 12
1 39 PHE QB 36 no 52.0 33.8 0.024 0.072 0.048 6 0 no 0.782 0 2
1 41 GLU QB 52 no 20.0 95.5 0.104 0.109 0.005 5 1 no 0.277 0 0
1 41 GLU QG 84 no 28.0 83.5 0.057 0.068 0.011 2 0 no 0.375 0 0
1 42 GLN QB 74 no 24.0 95.6 0.088 0.092 0.004 3 1 no 0.212 0 0
1 43 ASP QB 71 no 12.0 72.6 0.100 0.138 0.038 3 0 no 0.890 0 1
1 45 SER QB 83 no 68.0 42.4 0.024 0.057 0.033 2 0 no 0.336 0 0
1 49 PRO QG 96 yes 100.0 94.7 0.750 0.792 0.042 1 0 no 0.399 0 0
1 51 TYR QB 51 no 36.0 95.9 0.115 0.120 0.005 5 1 no 0.277 0 0
1 54 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ARG QB 35 no 72.0 68.2 1.147 1.681 0.534 6 0 yes 1.389 5 14
1 58 ARG QG 70 no 64.0 50.8 0.138 0.271 0.133 3 0 yes 1.427 2 5
1 59 LEU QB 25 no 100.0 94.7 0.996 1.052 0.056 8 4 no 0.451 0 0
1 59 LEU QD 46 no 68.0 69.7 1.786 2.563 0.777 6 2 yes 2.108 10 13
1 60 ASP QB 26 no 20.0 64.3 0.231 0.359 0.128 7 0 yes 1.229 1 2
1 61 LYS QG 101 no 96.0 41.1 0.007 0.016 0.010 1 1 no 0.000 0 0
1 62 TYR QB 21 yes 96.0 93.5 0.884 0.945 0.061 8 0 yes 1.219 1 1
1 64 ILE QG 43 no 80.0 58.4 0.744 1.273 0.529 6 1 yes 1.492 4 9
1 65 ARG QB 13 yes 96.0 82.1 0.318 0.387 0.069 11 5 no 0.840 0 1
1 65 ARG QG 20 no 88.0 83.2 1.072 1.289 0.217 9 5 yes 1.332 1 6
1 66 GLN QB 95 no 12.0 99.4 0.001 0.001 0.000 1 0 no 0.014 0 0
1 67 HIS QB 10 yes 100.0 87.1 2.238 2.569 0.331 11 1 no 0.310 0 0
1 70 ASP QB 56 no 52.0 95.6 0.062 0.065 0.003 4 0 no 0.586 0 4
1 71 GLU QB 69 yes 100.0 97.2 0.718 0.739 0.021 3 0 no 0.415 0 0
1 71 GLU QG 94 yes 92.0 84.5 0.532 0.630 0.098 1 0 no 0.722 0 4
1 72 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 7 no 60.0 32.8 2.447 7.452 5.005 13 3 yes 2.571 23 44
1 76 LEU QB 24 no 68.0 99.1 1.560 1.575 0.015 8 1 no 0.457 0 0
1 76 LEU QD 3 no 60.0 28.4 1.432 5.048 3.616 14 1 yes 2.486 39 46
1 77 GLN QB 42 no 72.0 50.0 0.235 0.469 0.234 6 1 yes 1.254 2 6
1 78 PRO QB 49 no 24.0 99.7 0.003 0.003 0.000 5 0 no 0.016 0 0
1 79 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 79 GLN QG 81 yes 96.0 77.9 0.452 0.580 0.128 2 0 yes 1.275 2 2
1 80 GLU QB 34 yes 76.0 83.3 0.542 0.652 0.109 6 0 yes 1.049 2 2
1 82 GLY QA 68 yes 100.0 99.8 0.298 0.299 0.000 3 0 no 0.078 0 0
1 83 LEU QB 12 no 64.0 72.3 0.393 0.543 0.150 11 4 yes 1.417 4 11
1 83 LEU QD 6 no 48.0 2.7 0.081 3.064 2.983 13 3 yes 2.368 32 42
1 84 PRO QB 55 no 68.0 83.0 0.062 0.075 0.013 4 0 no 0.224 0 0
1 86 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QB 5 no 72.0 36.8 1.035 2.813 1.777 13 2 yes 2.371 24 38
1 87 ARG QG 54 no 68.0 65.6 0.257 0.392 0.135 4 0 yes 1.231 1 13
1 89 LYS QB 33 no 68.0 73.0 0.762 1.043 0.282 6 0 yes 1.270 7 30
1 89 LYS QG 93 no 4.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 PRO QB 72 no 72.0 40.4 2.070 5.123 3.054 3 1 yes 2.413 11 17
1 91 LYS QB 29 no 64.0 98.4 0.195 0.198 0.003 7 1 no 0.198 0 0
1 92 ASP QB 45 no 60.0 6.9 0.267 3.867 3.601 6 2 yes 3.355 17 25
1 93 PHE QB 41 no 64.0 40.4 0.506 1.253 0.747 6 1 yes 2.082 5 9
1 96 SER QB 79 no 76.0 42.3 0.850 2.012 1.162 2 0 yes 3.342 8 11
1 97 GLU QB 15 no 48.0 31.8 0.630 1.984 1.354 10 1 yes 2.349 13 34
1 98 TYR QB 67 no 72.0 83.3 0.793 0.952 0.159 3 0 no 0.986 0 5
1 99 VAL QG 8 no 60.0 70.6 4.630 6.560 1.929 12 0 yes 2.899 45 69
1 100 ARG QB 65 no 28.0 41.9 0.118 0.281 0.163 4 2 no 0.478 0 0
1 100 ARG QG 87 no 76.0 33.8 0.027 0.079 0.053 2 1 no 0.708 0 3
1 101 LYS QB 17 yes 100.0 73.3 4.056 5.534 1.478 9 1 yes 2.678 7 13
1 101 LYS QE 92 no 72.0 85.3 0.068 0.080 0.012 1 0 yes 1.021 1 3
1 101 LYS QG 86 no 60.0 69.8 0.158 0.226 0.068 2 1 no 0.405 0 0
1 103 TRP QB 9 yes 76.0 62.7 0.819 1.306 0.487 11 0 yes 1.543 6 6
1 104 LEU QB 18 no 64.0 65.8 0.300 0.456 0.156 9 2 no 0.643 0 4
1 104 LEU QD 44 no 44.0 23.2 0.233 1.003 0.770 6 2 yes 2.092 7 17
1 105 ARG QB 91 no 40.0 93.7 0.225 0.240 0.015 1 0 no 0.615 0 1
1 106 ASP QB 78 no 80.0 92.6 0.213 0.230 0.017 2 0 no 0.488 0 0
1 109 GLU QG 77 no 72.0 0.3 0.001 0.398 0.397 2 0 yes 1.771 4 4
1 110 GLU QB 62 no 68.0 53.9 0.307 0.569 0.262 4 1 no 0.891 0 9
1 111 GLN QB 32 no 52.0 9.2 0.074 0.797 0.723 7 2 yes 1.182 3 16
1 112 GLU QB 90 no 56.0 23.4 0.154 0.659 0.505 1 0 yes 1.123 11 11
1 113 LYS QB 89 yes 96.0 96.8 0.311 0.321 0.010 1 0 no 0.506 0 1
1 113 LYS QD 76 no 72.0 26.0 0.203 0.783 0.579 2 0 yes 1.451 7 9
1 117 GLU QB 48 no 80.0 50.3 0.093 0.184 0.092 5 0 no 0.786 0 5
1 118 ARG QB 47 no 72.0 59.9 0.108 0.180 0.072 5 0 yes 1.006 1 7
1 119 ASP QB 66 no 48.0 40.0 0.431 1.077 0.646 3 0 yes 1.414 6 18
stop_
save_
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