NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451810 |
2rpi   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 12.0
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 29.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 50.180
_Stereo_assign_list.Total_e_high_states 267.993
_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 2 ASN QB 47 no 90.0 99.5 2.875 2.889 0.014 16 2 no 0.205 0 0
1 2 ASN QD 53 no 10.0 7.6 0.054 0.704 0.650 14 0 yes 1.165 4 6
1 3 PRO QB 60 no 90.0 29.3 0.289 0.986 0.698 11 2 yes 0.758 0 10
1 3 PRO QD 89 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.077 0 0
1 3 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 88 no 40.0 99.2 0.020 0.020 0.000 4 0 no 0.028 0 0
1 5 PRO QB 50 no 100.0 95.6 3.425 3.584 0.159 15 0 no 0.372 0 0
1 5 PRO QD 87 no 100.0 92.7 10.421 11.245 0.824 4 0 yes 0.819 0 18
1 8 ARG QG 42 yes 100.0 40.6 0.804 1.978 1.175 18 0 yes 0.971 0 20
1 9 VAL QG 15 no 100.0 98.8 6.316 6.393 0.078 31 4 no 0.168 0 0
1 11 LEU QB 28 no 100.0 82.5 1.392 1.687 0.294 22 8 no 0.450 0 0
1 11 LEU QD 37 no 100.0 92.0 3.982 4.330 0.348 20 10 no 0.450 0 0
1 12 PHE QB 29 no 100.0 75.8 0.167 0.221 0.053 21 0 no 0.164 0 0
1 18 LEU QD 38 no 100.0 97.9 0.619 0.632 0.013 19 0 no 0.122 0 0
1 20 ASN QB 44 no 90.0 73.7 0.150 0.204 0.054 18 8 no 0.294 0 0
1 20 ASN QD 59 no 100.0 99.9 1.951 1.954 0.002 12 8 no 0.077 0 0
1 21 PRO QB 43 no 100.0 94.7 1.210 1.278 0.068 18 3 no 0.214 0 0
1 21 PRO QD 57 no 100.0 55.1 2.139 3.884 1.745 13 3 yes 0.796 0 30
1 21 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 PRO QB 21 no 70.0 12.0 0.543 4.528 3.986 27 11 no 0.509 0 4
1 23 PRO QD 30 yes 100.0 84.6 1.984 2.347 0.362 21 6 no 0.423 0 0
1 23 PRO QG 100 yes 100.0 86.2 0.164 0.190 0.026 1 1 no 0.180 0 0
1 24 GLY QA 51 yes 100.0 51.6 0.328 0.637 0.308 15 2 no 0.219 0 0
1 27 ASN QB 24 no 100.0 75.1 1.969 2.622 0.653 25 9 no 0.186 0 0
1 27 ASN QD 11 no 100.0 99.9 2.750 2.752 0.002 34 12 no 0.040 0 0
1 28 ASN QB 56 no 100.0 100.0 1.647 1.647 0.000 14 4 no 0.000 0 0
1 28 ASN QD 13 no 100.0 40.9 3.086 7.541 4.455 32 12 yes 1.389 18 46
1 29 ARG QB 35 no 100.0 73.4 3.365 4.581 1.216 20 4 yes 0.831 0 12
1 29 ARG QD 52 no 20.0 81.0 0.003 0.003 0.001 15 4 no 0.049 0 0
1 30 MET QB 66 yes 100.0 100.0 0.701 0.701 0.000 9 5 no 0.000 0 0
1 30 MET QG 41 no 100.0 98.6 5.887 5.972 0.084 18 0 no 0.204 0 0
1 32 LEU QB 12 no 100.0 81.1 13.853 17.081 3.227 33 11 yes 0.964 0 52
1 32 LEU QD 2 no 100.0 49.7 0.268 0.540 0.272 56 12 no 0.434 0 0
1 37 GLU QG 99 no 70.0 76.0 0.141 0.186 0.045 1 0 no 0.645 0 1
1 38 GLY QA 54 yes 100.0 50.0 0.126 0.251 0.126 14 1 no 0.270 0 0
1 39 LEU QB 31 no 100.0 94.5 2.174 2.300 0.126 21 9 yes 0.675 0 20
1 39 LEU QD 5 no 100.0 85.5 4.143 4.844 0.701 44 14 yes 0.954 0 9
1 42 LEU QB 36 no 100.0 26.4 0.211 0.800 0.589 20 6 yes 0.658 0 20
1 42 LEU QD 8 no 100.0 53.4 0.364 0.681 0.318 40 10 yes 0.555 0 10
1 43 LYS QB 85 no 100.0 98.0 1.197 1.221 0.025 4 0 no 0.131 0 0
1 44 GLU QB 84 no 90.0 96.2 0.485 0.504 0.019 4 0 no 0.285 0 0
1 44 GLU QG 78 no 100.0 99.4 0.923 0.928 0.006 5 0 no 0.169 0 0
1 45 PRO QB 98 no 100.0 72.8 0.795 1.092 0.296 1 0 yes 0.574 0 10
1 45 PRO QD 83 yes 100.0 62.4 0.238 0.382 0.143 4 0 no 0.331 0 0
1 48 VAL QG 3 no 100.0 89.9 4.221 4.694 0.473 54 14 no 0.430 0 0
1 49 ASP QB 73 no 100.0 100.0 0.192 0.192 0.000 6 0 no 0.000 0 0
1 50 LEU QB 26 yes 100.0 81.6 1.356 1.663 0.307 24 5 yes 0.576 0 10
1 50 LEU QD 49 no 90.0 83.4 1.524 1.827 0.303 16 5 yes 0.680 0 10
1 53 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 HIS QB 95 no 100.0 100.0 0.003 0.003 0.000 2 2 no 0.000 0 0
1 56 TYR QB 55 yes 100.0 99.7 0.714 0.716 0.002 14 2 no 0.057 0 0
1 57 LEU QB 64 no 100.0 94.2 1.569 1.666 0.097 10 3 no 0.209 0 0
1 57 LEU QD 9 no 100.0 99.2 4.887 4.924 0.037 39 10 no 0.214 0 0
1 58 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 27 no 100.0 100.0 1.431 1.432 0.001 22 0 no 0.049 0 0
1 61 PHE QB 62 no 100.0 0.0 0.000 0.157 0.157 10 0 no 0.554 0 2
1 65 TRP QB 82 no 100.0 98.6 0.707 0.717 0.010 4 0 no 0.295 0 0
1 66 LEU QB 34 no 100.0 78.1 5.510 7.055 1.546 20 3 yes 1.312 7 29
1 66 LEU QD 17 no 100.0 96.8 16.283 16.818 0.534 30 3 yes 0.571 0 12
1 69 TRP QB 74 no 100.0 99.9 0.018 0.018 0.000 6 1 no 0.000 0 0
1 70 ARG QB 61 no 100.0 92.3 0.668 0.723 0.056 10 0 no 0.167 0 0
1 70 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 ARG QB 14 no 100.0 75.0 4.584 6.114 1.530 31 1 yes 0.701 0 34
1 73 GLY QA 40 no 100.0 100.0 0.717 0.717 0.000 18 0 no 0.000 0 0
1 74 TRP QB 71 no 100.0 100.0 0.020 0.020 0.000 6 0 no 0.146 0 0
1 75 ARG QB 81 no 100.0 96.1 0.527 0.548 0.021 4 0 no 0.138 0 0
1 75 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QG 33 no 100.0 22.6 1.987 8.802 6.815 20 0 yes 1.601 22 44
1 79 GLY QA 45 no 100.0 72.9 0.846 1.160 0.314 17 0 no 0.405 0 0
1 80 LYS QE 80 no 100.0 96.6 1.758 1.820 0.061 4 0 no 0.239 0 0
1 81 PRO QB 75 no 100.0 51.1 0.233 0.457 0.224 6 2 no 0.362 0 0
1 81 PRO QD 58 yes 100.0 75.2 0.156 0.208 0.052 12 2 no 0.185 0 0
1 81 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 VAL QG 7 no 100.0 65.6 5.104 7.776 2.671 40 1 yes 0.965 0 42
1 83 LYS QB 79 no 100.0 0.0 0.000 0.139 0.139 4 0 no 0.271 0 0
1 84 ASN QB 23 no 100.0 92.8 2.090 2.253 0.163 25 3 no 0.408 0 0
1 84 ASN QD 48 no 100.0 93.9 12.836 13.670 0.835 16 4 yes 0.533 0 16
1 85 ARG QD 77 no 100.0 0.0 0.000 0.017 0.017 5 0 no 0.174 0 0
1 86 ASP QB 32 no 100.0 98.4 0.123 0.125 0.002 20 0 no 0.056 0 0
1 87 LEU QB 91 no 100.0 100.0 2.038 2.038 0.000 2 0 no 0.000 0 0
1 87 LEU QD 1 no 100.0 97.9 28.276 28.893 0.617 56 8 yes 0.665 0 10
1 88 TRP QB 10 no 100.0 55.3 2.667 4.822 2.155 34 1 yes 1.334 7 10
1 91 LEU QB 16 no 100.0 36.0 0.519 1.440 0.922 31 7 yes 1.031 3 20
1 91 LEU QD 4 no 100.0 80.3 5.662 7.047 1.386 49 10 yes 0.778 0 14
1 92 LEU QB 18 no 100.0 81.0 2.470 3.048 0.578 28 5 yes 0.582 0 12
1 92 LEU QD 25 no 100.0 94.8 0.931 0.981 0.051 24 4 yes 0.689 0 20
1 93 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 LEU QD 22 no 100.0 92.4 6.122 6.628 0.506 25 1 no 0.610 0 4
1 95 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 MET QG 20 yes 100.0 96.1 5.908 6.150 0.242 27 8 no 0.343 0 0
1 97 PRO QB 63 yes 100.0 100.0 0.210 0.210 0.000 10 1 no 0.000 0 0
1 97 PRO QD 69 no 100.0 100.0 1.500 1.500 0.000 8 0 no 0.000 0 0
1 97 PRO QG 68 no 100.0 85.4 0.800 0.936 0.136 8 0 no 0.382 0 0
1 98 HIS QB 19 no 70.0 8.9 0.168 1.895 1.727 27 6 yes 0.766 0 36
1 100 VAL QG 6 no 100.0 100.0 5.011 5.012 0.001 43 9 no 0.365 0 0
1 101 ARG QB 67 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 103 HIS QB 76 no 100.0 75.6 0.104 0.137 0.034 5 0 no 0.201 0 0
1 104 PHE QB 39 no 100.0 83.9 0.407 0.485 0.078 18 0 no 0.187 0 0
1 105 VAL QG 46 no 100.0 90.8 0.814 0.897 0.083 16 0 no 0.188 0 0
1 106 LYS QB 65 no 100.0 31.5 0.982 3.121 2.138 9 0 yes 1.137 10 30
stop_
save_
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