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 |
|
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399723 |
1ufm   |
5849 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ufm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 28.9
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 15.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.464
_Stereo_assign_list.Total_e_high_states 171.752
_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 10 SER QB 93 yes 85.0 99.9 0.550 0.551 0.001 2 0 no 0.111 0 0
1 11 ILE QG 83 no 20.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 12 LEU QB 71 no 70.0 64.7 0.441 0.681 0.240 6 1 yes 1.196 3 22
1 12 LEU QD 77 no 65.0 45.6 0.358 0.786 0.428 5 1 yes 1.385 4 19
1 13 ASP QB 21 no 40.0 77.9 0.015 0.019 0.004 16 3 no 0.325 0 0
1 14 ARG QB 70 no 100.0 100.0 0.138 0.138 0.000 6 1 no 0.000 0 0
1 14 ARG QD 60 no 85.0 88.2 1.201 1.362 0.161 8 4 yes 1.099 2 3
1 14 ARG QG 51 no 95.0 99.0 0.306 0.309 0.003 9 4 no 0.242 0 0
1 16 VAL QG 7 yes 85.0 87.0 7.671 8.813 1.143 23 10 yes 1.784 8 13
1 17 ILE QG 58 no 80.0 80.3 1.460 1.818 0.358 8 2 no 0.783 0 4
1 18 GLU QB 53 no 100.0 91.8 0.660 0.719 0.059 8 1 no 0.033 0 0
1 18 GLU QG 13 yes 100.0 100.0 0.351 0.351 0.000 19 6 no 0.010 0 0
1 19 HIS QB 49 yes 100.0 84.1 0.108 0.129 0.020 9 3 no 0.010 0 0
1 20 ASN QB 23 no 55.0 57.5 0.238 0.414 0.176 16 7 no 0.940 0 6
1 20 ASN QD 40 no 95.0 81.4 0.079 0.097 0.018 11 7 no 0.471 0 0
1 21 LEU QB 57 no 100.0 100.0 4.415 4.415 0.000 8 2 no 0.034 0 0
1 21 LEU QD 31 no 55.0 11.4 0.109 0.959 0.850 14 5 yes 1.552 4 25
1 22 LEU QB 44 yes 100.0 97.5 0.518 0.531 0.013 10 3 no 0.122 0 0
1 22 LEU QD 12 yes 85.0 98.0 13.422 13.694 0.273 20 10 yes 1.227 3 5
1 23 SER QB 69 no 90.0 99.4 0.014 0.014 0.000 6 1 no 0.489 0 0
1 25 SER QB 56 no 55.0 98.4 0.463 0.470 0.007 8 2 no 0.163 0 0
1 26 LYS QB 76 no 35.0 18.1 0.007 0.036 0.029 5 0 no 0.270 0 0
1 26 LYS QD 92 no 75.0 39.1 0.069 0.176 0.107 2 0 no 0.858 0 3
1 26 LYS QG 82 no 75.0 22.5 0.001 0.005 0.004 4 0 no 0.175 0 0
1 27 LEU QB 33 no 100.0 100.0 0.111 0.111 0.000 13 4 no 0.000 0 0
1 27 LEU QD 16 no 100.0 100.0 3.725 3.726 0.000 17 5 no 0.054 0 0
1 28 TYR QB 24 no 100.0 100.0 0.478 0.478 0.000 15 0 no 0.014 0 0
1 29 ASN QB 73 no 30.0 45.6 0.004 0.009 0.005 6 2 no 0.610 0 1
1 29 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 ASN QB 48 yes 100.0 90.0 1.234 1.370 0.137 9 2 no 0.031 0 0
1 30 ASN QD 74 yes 100.0 94.1 0.553 0.588 0.035 6 4 no 0.610 0 1
1 31 ILE QG 11 no 40.0 43.2 0.064 0.148 0.084 20 8 no 0.825 0 5
1 33 PHE QB 20 no 30.0 10.6 0.024 0.229 0.205 16 3 no 0.362 0 0
1 34 GLU QB 88 no 100.0 100.0 0.110 0.110 0.000 3 0 no 0.000 0 0
1 34 GLU QG 81 yes 95.0 95.2 0.111 0.117 0.006 4 0 no 0.294 0 0
1 35 GLU QB 26 no 100.0 99.4 0.047 0.048 0.000 15 4 no 0.331 0 0
1 35 GLU QG 29 no 80.0 84.9 0.012 0.014 0.002 14 4 no 0.133 0 0
1 36 LEU QB 14 yes 100.0 98.6 2.947 2.988 0.041 19 7 no 0.232 0 0
1 36 LEU QD 4 no 55.0 42.1 6.020 14.290 8.270 27 5 yes 2.206 62 111
1 37 GLY QA 3 no 100.0 69.7 3.472 4.983 1.512 28 10 no 0.044 0 0
1 39 LEU QB 50 yes 100.0 68.2 5.050 7.407 2.357 9 4 no 0.000 0 0
1 39 LEU QD 34 no 100.0 100.0 7.880 7.880 0.000 12 3 no 0.026 0 0
1 40 LEU QB 9 no 100.0 72.2 2.829 3.915 1.087 21 11 yes 1.406 4 4
1 40 LEU QD 2 no 100.0 96.4 20.574 21.333 0.758 29 13 no 0.090 0 0
1 41 GLU QB 89 yes 100.0 100.0 0.733 0.733 0.000 3 1 no 0.000 0 0
1 41 GLU QG 87 no 60.0 11.6 0.117 1.013 0.895 3 0 yes 1.464 6 19
1 42 ILE QG 19 no 100.0 100.0 5.458 5.460 0.001 17 9 no 0.071 0 0
1 43 PRO QB 52 no 100.0 100.0 0.535 0.535 0.000 8 0 no 0.000 0 0
1 43 PRO QD 17 yes 100.0 99.5 0.976 0.981 0.005 17 8 no 0.519 0 1
1 43 PRO QG 68 no 90.0 72.6 0.035 0.048 0.013 6 1 no 0.194 0 0
1 46 LYS QB 30 no 20.0 62.0 0.074 0.120 0.046 14 5 no 0.535 0 1
1 46 LYS QD 86 no 50.0 70.7 0.109 0.154 0.045 4 2 no 0.597 0 1
1 46 LYS QE 75 no 65.0 63.7 0.104 0.163 0.059 6 5 no 0.535 0 1
1 46 LYS QG 27 yes 75.0 80.0 0.307 0.383 0.077 15 5 no 0.561 0 2
1 48 GLU QB 43 no 100.0 100.0 0.529 0.529 0.000 10 2 no 0.000 0 0
1 48 GLU QG 15 no 90.0 95.7 0.385 0.403 0.018 18 0 no 0.379 0 0
1 49 LYS QB 55 no 55.0 10.2 0.173 1.697 1.524 8 2 yes 1.487 11 31
1 49 LYS QD 94 no 75.0 77.3 0.061 0.079 0.018 2 1 no 0.359 0 0
1 49 LYS QE 97 no 90.0 38.1 0.009 0.024 0.015 1 1 no 0.000 0 0
1 49 LYS QG 85 yes 80.0 82.4 0.119 0.144 0.025 4 1 no 0.359 0 0
1 50 ILE QG 38 no 65.0 9.3 0.073 0.784 0.711 11 2 yes 1.403 1 19
1 52 SER QB 67 no 30.0 32.2 0.214 0.665 0.451 6 1 yes 0.780 0 14
1 53 GLN QB 42 no 90.0 88.2 0.185 0.210 0.025 10 2 no 0.527 0 1
1 53 GLN QG 66 no 55.0 38.3 0.010 0.026 0.016 6 0 no 0.486 0 0
1 54 MET QB 8 yes 100.0 91.6 3.323 3.628 0.305 21 6 no 0.016 0 0
1 54 MET QG 25 yes 95.0 80.8 0.184 0.228 0.044 15 4 no 0.828 0 1
1 55 ILE QG 28 yes 100.0 100.0 2.555 2.555 0.000 14 4 no 0.039 0 0
1 57 GLU QB 39 yes 100.0 98.8 0.250 0.253 0.003 11 4 no 0.003 0 0
1 57 GLU QG 41 yes 100.0 98.8 1.838 1.860 0.022 10 1 no 0.527 0 1
1 58 GLY QA 84 no 75.0 99.5 0.051 0.051 0.000 4 1 no 0.042 0 0
1 59 ARG QB 18 yes 100.0 97.0 2.643 2.725 0.082 17 9 no 0.042 0 0
1 59 ARG QD 45 no 25.0 99.3 0.006 0.006 0.000 10 4 no 0.028 0 0
1 59 ARG QG 64 yes 100.0 100.0 1.298 1.298 0.000 7 2 no 0.005 0 0
1 60 MET QB 32 no 100.0 100.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 60 MET QG 10 no 100.0 1.6 0.112 7.090 6.978 20 6 no 0.109 0 0
1 61 ASN QB 37 yes 95.0 93.9 0.909 0.969 0.059 12 6 no 0.951 0 2
1 61 ASN QD 96 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 GLY QA 54 no 100.0 100.0 2.798 2.798 0.000 8 2 no 0.003 0 0
1 63 PHE QB 80 no 100.0 100.0 1.637 1.637 0.000 4 0 no 0.000 0 0
1 64 ILE QG 5 yes 100.0 99.8 3.803 3.812 0.008 26 4 no 0.082 0 0
1 65 ASP QB 6 yes 100.0 89.6 7.615 8.501 0.886 24 2 no 0.655 0 1
1 66 GLN QB 63 no 100.0 100.0 0.504 0.504 0.000 7 1 no 0.000 0 0
1 66 GLN QG 47 no 90.0 74.8 0.887 1.186 0.298 9 1 yes 1.296 2 7
1 67 ILE QG 62 no 95.0 99.4 0.002 0.002 0.000 7 0 no 0.079 0 0
1 68 ASP QB 22 yes 100.0 93.4 0.500 0.536 0.036 16 5 no 0.001 0 0
1 69 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ILE QG 35 yes 95.0 99.9 0.898 0.898 0.000 12 5 no 0.098 0 0
1 71 VAL QG 1 no 70.0 50.0 2.984 5.971 2.987 35 4 yes 1.870 18 49
1 72 HIS QB 46 no 100.0 100.0 0.072 0.072 0.000 9 0 no 0.000 0 0
1 73 PHE QB 61 no 100.0 100.0 0.029 0.029 0.000 7 0 no 0.273 0 0
1 74 GLU QB 36 no 95.0 97.7 1.981 2.027 0.046 12 6 no 0.277 0 0
1 74 GLU QG 72 yes 90.0 93.0 1.920 2.064 0.144 6 2 yes 1.175 1 4
1 76 ARG QB 59 no 65.0 45.7 0.062 0.135 0.073 8 4 no 0.482 0 0
1 76 ARG QD 90 no 50.0 55.1 0.031 0.056 0.025 3 2 no 0.558 0 1
1 76 ARG QG 78 no 60.0 71.1 0.315 0.443 0.128 5 2 no 0.602 0 3
1 77 GLU QB 79 no 100.0 100.0 0.031 0.031 0.000 4 0 no 0.458 0 0
1 77 GLU QG 91 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.168 0 0
stop_
save_
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