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 |
|
|
444142 |
2kge   |
16203 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kge
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 6.7
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 12.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.255
_Stereo_assign_list.Total_e_high_states 78.034
_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 LEU QB 64 no 100.0 99.6 0.074 0.074 0.000 18 9 no 0.434 0 0
1 4 LEU QD 13 yes 95.0 87.0 1.966 2.259 0.293 43 25 yes 1.561 2 4
1 5 LEU QB 16 no 65.0 70.8 0.381 0.539 0.157 37 21 yes 1.101 1 3
1 5 LEU QD 10 no 65.0 56.2 0.640 1.140 0.499 44 21 yes 1.044 1 14
1 8 ASP QB 97 no 15.0 72.9 0.000 0.000 0.000 3 3 no 0.000 0 0
1 9 ASP QB 44 no 65.0 47.4 0.179 0.378 0.199 25 13 no 0.227 0 0
1 10 LEU QB 43 no 100.0 99.9 0.271 0.272 0.000 25 13 no 0.146 0 0
1 10 LEU QD 3 no 85.0 79.1 2.038 2.575 0.538 67 44 yes 1.907 3 9
1 11 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 ARG QD 76 no 75.0 98.1 0.107 0.109 0.002 12 4 no 0.202 0 0
1 11 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 21 10 no 0.000 0 0
1 12 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 12 ARG QD 75 no 95.0 60.7 0.001 0.002 0.001 13 5 no 0.118 0 0
1 12 ARG QG 67 no 90.0 98.3 0.004 0.004 0.000 16 5 no 0.083 0 0
1 14 LEU QB 32 no 100.0 100.0 0.133 0.133 0.000 28 14 no 0.083 0 0
1 14 LEU QD 8 no 35.0 6.6 0.067 1.015 0.948 48 25 yes 1.197 3 20
1 15 VAL QG 14 no 100.0 98.1 5.650 5.761 0.112 42 19 no 0.188 0 0
1 16 GLU QB 55 no 90.0 73.0 0.083 0.114 0.031 20 12 no 0.610 0 1
1 16 GLU QG 63 no 35.0 19.1 0.004 0.023 0.019 18 9 no 0.622 0 1
1 17 SER QB 48 no 35.0 99.2 0.035 0.035 0.000 22 4 no 0.044 0 0
1 19 GLY QA 101 no 25.0 91.7 0.021 0.023 0.002 1 0 no 0.188 0 0
1 20 GLU QB 84 no 20.0 85.6 0.007 0.008 0.001 10 1 no 0.154 0 0
1 23 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 ASP QB 83 no 95.0 98.4 0.029 0.029 0.000 10 0 no 0.432 0 0
1 26 LEU QB 71 no 15.0 99.5 0.029 0.029 0.000 15 7 no 0.083 0 0
1 26 LEU QD 12 no 95.0 95.9 9.949 10.378 0.429 43 17 yes 1.488 1 8
1 27 SER QB 92 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.164 0 0
1 28 GLY QA 89 no 95.0 94.4 0.021 0.022 0.001 8 3 no 0.396 0 0
1 29 ASP QB 88 no 15.0 40.7 0.015 0.038 0.022 8 2 no 0.396 0 0
1 30 PHE QB 9 yes 95.0 57.3 0.172 0.300 0.128 48 26 yes 1.097 1 2
1 31 LEU QB 31 no 100.0 100.0 0.931 0.932 0.000 29 18 no 0.049 0 0
1 31 LEU QD 6 no 80.0 57.4 2.810 4.894 2.085 60 33 yes 1.477 9 30
1 32 ASP QB 87 no 65.0 39.4 0.002 0.004 0.002 9 5 no 0.140 0 0
1 33 LEU QB 39 yes 100.0 98.3 0.875 0.890 0.015 25 9 no 0.194 0 0
1 33 LEU QD 18 no 90.0 80.8 0.206 0.255 0.049 35 17 no 0.247 0 0
1 34 ARG QB 36 no 100.0 99.3 1.142 1.150 0.008 26 14 no 0.215 0 0
1 34 ARG QD 59 no 60.0 74.0 0.066 0.090 0.023 19 11 no 0.485 0 0
1 34 ARG QG 49 no 100.0 99.5 1.772 1.781 0.009 22 8 no 0.408 0 0
1 35 PHE QB 45 no 100.0 100.0 1.266 1.266 0.000 24 9 no 0.024 0 0
1 36 GLU QB 78 no 50.0 69.0 0.032 0.046 0.014 11 3 no 0.322 0 0
1 37 ASP QB 62 no 45.0 71.1 0.076 0.107 0.031 18 9 no 0.379 0 0
1 38 ILE QG 21 no 100.0 100.0 1.441 1.441 0.000 32 9 no 0.019 0 0
1 39 GLY QA 69 yes 100.0 100.0 0.210 0.210 0.000 15 1 no 0.037 0 0
1 40 TYR QB 11 no 95.0 99.5 0.139 0.139 0.001 44 26 no 0.058 0 0
1 41 ASP QB 74 no 100.0 22.6 0.016 0.072 0.056 13 4 no 0.622 0 3
1 42 SER QB 91 no 100.0 0.0 0.000 0.003 0.003 7 2 no 0.085 0 0
1 43 LEU QB 70 no 100.0 100.0 0.057 0.057 0.000 15 5 no 0.000 0 0
1 43 LEU QD 81 no 30.0 41.4 0.206 0.498 0.292 11 5 no 0.561 0 1
1 45 LEU QB 41 no 100.0 100.0 0.318 0.318 0.000 25 12 no 0.020 0 0
1 45 LEU QD 2 no 100.0 94.4 4.421 4.684 0.263 68 28 yes 1.333 3 4
1 46 MET QB 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 MET QG 23 yes 75.0 83.1 0.462 0.556 0.094 31 18 no 0.622 0 3
1 47 GLU QB 27 no 100.0 98.9 2.233 2.257 0.024 30 15 no 0.452 0 0
1 47 GLU QG 68 no 60.0 27.2 0.157 0.578 0.421 16 8 yes 1.726 5 8
1 51 ARG QB 24 no 100.0 99.8 0.051 0.052 0.000 31 19 no 0.033 0 0
1 51 ARG QD 54 no 100.0 99.0 0.233 0.235 0.002 20 8 no 0.076 0 0
1 51 ARG QG 82 no 100.0 70.9 0.057 0.080 0.023 11 6 no 0.419 0 0
1 52 LEU QB 26 no 100.0 100.0 0.614 0.614 0.000 30 15 no 0.029 0 0
1 52 LEU QD 4 no 100.0 99.7 6.040 6.058 0.018 64 39 no 0.245 0 0
1 53 GLU QB 47 no 100.0 94.4 0.842 0.892 0.050 23 13 no 0.516 0 1
1 53 GLU QG 15 no 70.0 59.6 0.083 0.140 0.057 40 21 no 0.516 0 1
1 54 SER QB 96 no 40.0 7.6 0.000 0.003 0.003 3 2 no 0.088 0 0
1 55 ARG QB 42 no 90.0 79.8 0.193 0.242 0.049 25 13 no 0.868 0 1
1 55 ARG QD 58 no 75.0 78.0 0.284 0.363 0.080 19 11 yes 1.079 1 2
1 55 ARG QG 56 no 55.0 51.2 0.005 0.009 0.004 20 14 no 0.268 0 0
1 56 TYR QB 29 no 75.0 40.5 0.052 0.128 0.076 29 14 no 0.041 0 0
1 57 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 58 VAL QG 7 no 70.0 85.3 0.274 0.322 0.047 55 26 no 0.362 0 0
1 59 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.041 0 0
1 60 ILE QG 57 no 90.0 16.0 0.000 0.001 0.001 19 10 no 0.091 0 0
1 61 PRO QB 61 no 100.0 99.7 0.197 0.198 0.001 18 8 no 0.050 0 0
1 61 PRO QD 22 no 100.0 100.0 0.873 0.873 0.000 31 14 no 0.000 0 0
1 62 ASP QB 77 no 55.0 10.8 0.008 0.071 0.064 12 8 no 0.622 0 3
1 63 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 VAL QG 25 no 100.0 99.0 1.052 1.063 0.011 30 14 no 0.449 0 0
1 66 GLY QA 53 no 75.0 65.4 0.160 0.245 0.085 20 8 no 0.622 0 3
1 67 ARG QB 60 no 80.0 78.7 0.010 0.013 0.003 18 4 no 0.449 0 0
1 68 VAL QG 5 no 100.0 99.9 3.160 3.161 0.002 63 34 no 0.092 0 0
1 69 ASP QB 73 no 70.0 94.4 0.289 0.306 0.017 13 3 yes 0.713 0 14
1 71 PRO QB 20 no 100.0 85.0 3.517 4.135 0.618 33 19 no 0.104 0 0
1 71 PRO QD 35 no 95.0 100.0 0.006 0.006 0.000 26 11 no 0.019 0 0
1 71 PRO QG 30 yes 100.0 79.8 0.446 0.559 0.113 29 17 no 0.029 0 0
1 72 ARG QB 38 yes 85.0 84.3 0.113 0.134 0.021 26 15 no 0.624 0 1
1 72 ARG QD 65 no 70.0 96.9 0.002 0.002 0.000 17 14 no 0.029 0 0
1 72 ARG QG 52 no 100.0 100.0 0.051 0.051 0.000 21 16 no 0.020 0 0
1 72 ARG QH1 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 ARG QH2 95 no 55.0 69.8 0.077 0.110 0.033 4 4 no 0.029 0 0
1 73 GLU QB 28 no 100.0 100.0 0.261 0.261 0.000 30 19 no 0.000 0 0
1 73 GLU QG 37 no 85.0 71.2 0.008 0.011 0.003 26 15 no 0.201 0 0
1 74 LEU QB 19 no 100.0 100.0 1.537 1.537 0.000 33 8 no 0.003 0 0
1 74 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 75 LEU QB 34 no 100.0 97.6 0.565 0.579 0.014 27 17 no 0.508 0 1
1 75 LEU QD 1 no 100.0 98.9 3.779 3.820 0.041 76 54 no 0.597 0 2
1 76 ASP QB 80 no 5.0 44.9 0.003 0.007 0.004 11 5 no 0.255 0 0
1 77 LEU QB 40 no 90.0 99.9 0.079 0.079 0.000 25 12 no 0.365 0 0
1 77 LEU QD 90 no 25.0 99.8 0.008 0.008 0.000 8 5 no 0.008 0 0
1 78 ILE QG 66 no 100.0 93.1 0.199 0.213 0.015 16 3 no 0.194 0 0
1 79 ASN QB 46 no 90.0 51.1 0.229 0.449 0.219 24 13 no 0.001 0 0
1 79 ASN QD 17 no 45.0 57.3 0.178 0.310 0.132 36 23 no 0.533 0 2
1 80 GLY QA 100 no 100.0 100.0 0.347 0.347 0.000 1 0 no 0.000 0 0
1 82 LEU QB 50 no 80.0 94.1 0.146 0.155 0.009 22 13 no 0.365 0 0
1 82 LEU QD 33 no 80.0 75.7 2.028 2.678 0.650 27 14 yes 1.260 6 12
1 84 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.015 0 0
1 84 GLU QG 79 no 95.0 98.0 0.008 0.008 0.000 11 4 no 0.347 0 0
stop_
save_
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