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 |
|
|
538088 |
2lrj   |
18375 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 9.4
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 23.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.328
_Stereo_assign_list.Total_e_high_states 162.503
_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 7 SER QB 117 no 5.0 100.0 0.004 0.004 0.000 1 1 no 0.000 0 0
1 8 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 9 ASN QB 48 yes 85.0 93.6 0.478 0.511 0.033 14 4 no 0.716 0 1
1 9 ASN QD 16 no 60.0 42.8 0.477 1.115 0.638 20 10 yes 1.823 4 8
1 10 LEU QB 82 no 95.0 85.0 0.791 0.930 0.139 9 3 no 0.189 0 0
1 10 LEU QD 100 no 100.0 99.8 4.087 4.094 0.007 6 4 no 0.221 0 0
1 11 TYR QB 30 no 100.0 99.9 0.145 0.145 0.000 17 4 no 0.075 0 0
1 14 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 15 GLN QB 35 no 100.0 100.0 0.139 0.139 0.000 17 11 no 0.032 0 0
1 15 GLN QE 51 no 20.0 5.8 0.035 0.613 0.578 14 7 yes 1.710 5 6
1 15 GLN QG 18 no 75.0 41.2 0.008 0.019 0.011 20 11 no 0.369 0 0
1 16 CYS QB 81 no 75.0 71.6 0.348 0.487 0.138 9 3 yes 1.031 2 3
1 18 TRP QB 20 no 100.0 100.0 0.250 0.250 0.000 19 7 no 0.000 0 0
1 19 TYR QB 43 no 80.0 56.3 0.085 0.152 0.066 15 6 no 0.843 0 2
1 20 VAL QG 3 no 100.0 99.5 6.561 6.594 0.032 30 11 no 0.145 0 0
1 21 TYR QB 14 no 100.0 97.6 0.123 0.127 0.003 20 4 no 0.160 0 0
1 22 ASP QB 62 no 30.0 62.0 0.033 0.054 0.020 11 5 no 0.473 0 0
1 23 LYS QB 11 no 100.0 80.2 2.847 3.549 0.702 25 15 yes 1.395 9 10
1 23 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 LYS QE 22 no 100.0 93.4 0.449 0.481 0.032 19 10 no 0.518 0 1
1 23 LYS QG 15 no 100.0 100.0 0.081 0.081 0.000 20 10 no 0.000 0 0
1 24 VAL QG 7 no 100.0 99.9 8.373 8.382 0.009 26 8 no 0.210 0 0
1 25 GLY QA 102 no 100.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 26 GLY QA 57 no 95.0 73.4 0.107 0.146 0.039 12 4 no 0.050 0 0
1 27 GLU QB 40 no 90.0 39.0 0.020 0.052 0.031 16 8 no 0.518 0 1
1 27 GLU QG 54 no 65.0 16.1 0.041 0.257 0.215 13 8 yes 1.652 1 1
1 28 ILE QG 53 no 85.0 73.5 2.260 3.077 0.816 13 1 yes 1.924 6 6
1 29 GLY QA 69 yes 80.0 97.6 0.344 0.352 0.008 10 3 no 0.178 0 0
1 30 SER QB 42 no 65.0 67.7 0.564 0.833 0.269 15 4 yes 1.310 1 7
1 33 GLY QA 89 no 95.0 81.3 0.567 0.698 0.131 7 1 no 0.811 0 2
1 34 ASN QB 31 no 30.0 11.3 0.045 0.398 0.353 17 6 yes 1.241 1 11
1 34 ASN QD 92 no 80.0 99.4 0.590 0.594 0.004 7 4 no 0.196 0 0
1 36 ASN QB 21 no 40.0 23.7 0.253 1.067 0.815 19 9 yes 1.562 9 13
1 36 ASN QD 74 no 45.0 66.3 0.144 0.218 0.073 10 5 no 0.504 0 1
1 37 ASN QB 45 no 20.0 0.3 0.000 0.012 0.012 15 7 no 0.302 0 0
1 37 ASN QD 72 no 10.0 83.3 0.030 0.036 0.006 10 4 no 0.244 0 0
1 38 TRP QB 111 no 100.0 97.4 2.327 2.389 0.062 2 1 no 0.227 0 0
1 43 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 43 GLN QE 106 no 25.0 99.9 0.023 0.023 0.000 4 3 no 0.016 0 0
1 43 GLN QG 12 yes 75.0 38.9 0.387 0.995 0.608 22 12 yes 1.202 2 13
1 44 GLY QA 101 no 100.0 100.0 0.055 0.055 0.000 5 0 no 0.000 0 0
1 46 GLY QA 104 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 47 PHE QB 13 yes 100.0 96.4 0.505 0.524 0.019 21 4 no 0.226 0 0
1 49 VAL QG 6 no 80.0 63.8 4.133 6.481 2.348 27 9 yes 2.743 15 22
1 50 ASN QB 61 no 50.0 57.0 0.151 0.265 0.114 11 5 no 0.141 0 0
1 50 ASN QD 78 no 80.0 66.2 0.430 0.649 0.219 9 2 yes 1.686 1 5
1 51 HIS QB 60 no 25.0 18.3 0.028 0.154 0.126 11 4 no 0.356 0 0
1 53 PRO QB 52 no 100.0 100.0 0.007 0.007 0.000 14 11 no 0.253 0 0
1 53 PRO QD 34 yes 95.0 65.0 1.842 2.835 0.993 17 11 no 0.142 0 0
1 53 PRO QG 28 no 15.0 100.0 0.001 0.001 0.000 18 12 no 0.070 0 0
1 54 SER QB 86 no 65.0 22.8 0.052 0.228 0.176 8 3 no 0.602 0 2
1 55 LYS QB 65 no 90.0 100.0 0.641 0.641 0.000 11 7 no 0.000 0 0
1 55 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 55 LYS QG 17 no 100.0 92.1 0.056 0.060 0.005 20 11 no 0.666 0 2
1 56 GLY QA 88 no 100.0 100.0 0.733 0.733 0.000 7 1 no 0.009 0 0
1 58 ILE QG 71 yes 90.0 81.5 0.311 0.382 0.071 10 4 yes 1.034 1 1
1 59 LEU QB 27 no 80.0 95.9 0.820 0.855 0.035 18 7 no 0.264 0 0
1 59 LEU QD 9 no 80.0 83.3 2.767 3.321 0.554 25 7 yes 2.457 2 8
1 60 GLN QB 44 no 100.0 45.1 0.344 0.762 0.418 15 7 no 0.071 0 0
1 60 GLN QE 36 no 50.0 24.5 0.084 0.345 0.260 16 1 no 0.850 0 7
1 60 GLN QG 76 no 50.0 73.0 1.518 2.080 0.563 10 7 yes 1.094 5 33
1 61 SER QB 77 no 95.0 64.7 1.992 3.078 1.086 9 2 yes 1.463 1 2
1 62 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 GLY QA 97 no 10.0 100.0 0.008 0.008 0.000 6 3 no 0.000 0 0
1 65 PRO QB 83 no 90.0 100.0 0.026 0.026 0.000 9 5 no 0.000 0 0
1 65 PRO QD 41 no 100.0 60.5 1.368 2.261 0.893 16 12 no 0.000 0 0
1 65 PRO QG 64 yes 100.0 100.0 1.089 1.089 0.000 11 6 no 0.046 0 0
1 66 PHE QB 56 no 35.0 87.6 0.019 0.021 0.003 12 4 no 0.173 0 0
1 67 GLY QA 47 no 60.0 58.4 0.194 0.332 0.138 14 4 no 0.590 0 1
1 68 HIS QB 58 no 70.0 31.9 0.671 2.102 1.431 12 5 yes 1.475 11 25
1 69 VAL QG 2 no 100.0 99.9 20.647 20.666 0.019 36 5 no 0.278 0 0
1 71 TYR QB 32 no 100.0 99.5 2.726 2.740 0.014 17 8 no 0.176 0 0
1 72 VAL QG 1 no 100.0 98.6 28.896 29.303 0.407 48 22 yes 1.472 2 7
1 73 GLU QB 55 no 45.0 100.0 0.020 0.020 0.000 12 3 no 0.000 0 0
1 73 GLU QG 39 no 50.0 74.0 0.522 0.705 0.183 16 8 no 0.824 0 9
1 74 SER QB 80 no 55.0 42.7 0.022 0.051 0.029 9 3 no 0.349 0 0
1 75 VAL QG 4 no 80.0 74.9 8.514 11.360 2.846 28 17 yes 2.119 16 18
1 76 ASN QB 49 no 85.0 100.0 0.002 0.002 0.000 14 5 no 0.000 0 0
1 76 ASN QD 37 no 55.0 100.0 0.087 0.087 0.000 16 4 no 0.016 0 0
1 78 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 GLY QA 79 no 100.0 50.1 1.513 3.020 1.507 9 3 no 0.077 0 0
1 81 VAL QG 10 no 30.0 33.7 0.286 0.847 0.561 25 12 yes 1.141 1 13
1 83 ILE QG 29 no 60.0 96.9 0.061 0.063 0.002 17 2 no 0.193 0 0
1 84 SER QB 63 no 15.0 23.9 0.096 0.400 0.305 11 6 no 0.843 0 2
1 85 GLU QB 59 no 80.0 98.7 0.093 0.095 0.001 11 1 no 0.159 0 0
1 85 GLU QG 99 no 100.0 99.3 0.805 0.810 0.006 6 4 no 0.030 0 0
1 86 MET QB 5 yes 95.0 96.9 0.465 0.480 0.015 27 8 no 0.504 0 1
1 86 MET QG 8 no 100.0 81.3 1.336 1.642 0.307 26 15 yes 1.442 1 5
1 87 ASN QB 50 no 10.0 85.8 0.129 0.150 0.021 14 7 no 0.351 0 0
1 87 ASN QD 33 no 95.0 91.9 0.616 0.670 0.054 17 10 no 0.846 0 1
1 88 TYR QB 95 no 100.0 89.6 0.070 0.079 0.008 6 1 no 0.196 0 0
1 89 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 91 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 92 PRO QB 70 no 95.0 98.3 0.276 0.281 0.005 10 4 no 0.106 0 0
1 92 PRO QG 75 no 90.0 96.3 0.513 0.533 0.020 10 7 no 0.369 0 0
1 93 PHE QB 85 yes 100.0 97.4 1.313 1.348 0.035 8 1 no 0.245 0 0
1 94 SER QB 68 no 80.0 53.1 0.936 1.763 0.827 10 2 yes 1.986 4 7
1 95 VAL QG 26 no 80.0 44.1 1.023 2.320 1.297 18 6 yes 1.421 12 23
1 96 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 97 SER QB 114 no 35.0 96.6 0.054 0.056 0.002 1 1 no 0.196 0 0
1 98 ARG QB 96 no 40.0 71.4 0.042 0.059 0.017 6 2 no 0.387 0 0
1 98 ARG QD 91 no 10.0 94.1 0.030 0.032 0.002 7 3 no 0.193 0 0
1 100 ILE QG 19 yes 75.0 54.2 3.428 6.328 2.901 19 4 yes 1.909 10 15
1 101 SER QB 110 no 35.0 64.2 0.013 0.021 0.007 2 0 no 0.245 0 0
1 104 GLU QB 46 no 65.0 35.9 0.322 0.897 0.576 14 4 yes 1.408 4 11
1 104 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 106 GLY QA 87 yes 100.0 100.0 0.195 0.195 0.000 7 1 no 0.038 0 0
1 107 ASN QB 103 no 100.0 100.0 0.112 0.112 0.000 4 0 no 0.000 0 0
1 107 ASN QD 90 no 70.0 24.4 0.537 2.204 1.667 7 3 no 0.897 0 3
1 108 TYR QB 38 no 100.0 99.0 0.431 0.436 0.004 16 5 no 0.151 0 0
1 109 ASN QB 23 no 90.0 51.7 1.749 3.386 1.637 19 12 yes 1.863 5 5
1 109 ASN QD 98 no 55.0 100.0 0.075 0.075 0.000 6 4 no 0.000 0 0
1 110 TYR QB 24 no 90.0 32.6 0.240 0.735 0.495 18 2 yes 1.770 3 4
1 111 ILE QG 25 no 80.0 26.8 0.089 0.332 0.243 18 5 yes 0.728 0 12
1 112 HIS QB 108 no 85.0 98.0 0.011 0.011 0.000 3 1 no 0.313 0 0
1 113 ILE QG 67 no 90.0 86.5 0.010 0.011 0.002 10 1 no 0.304 0 0
stop_
save_
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