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 |
|
|
396504 |
1siy   |
6089 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1siy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 12.5
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 7.219
_Stereo_assign_list.Total_e_high_states 90.793
_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 68 no 60.0 96.6 0.043 0.044 0.001 6 2 no 0.150 0 0
1 1 MET QG 62 no 46.7 47.7 0.404 0.846 0.442 7 2 yes 1.506 4 5
1 3 CYS QB 33 no 100.0 99.3 0.683 0.688 0.005 13 2 no 0.107 0 0
1 4 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.053 0 0
1 5 GLN QE 78 no 20.0 23.5 0.045 0.190 0.145 3 1 no 0.594 0 1
1 6 VAL QG 2 no 60.0 54.9 1.571 2.859 1.288 24 5 yes 2.107 6 17
1 7 GLN QB 54 no 60.0 82.8 0.027 0.033 0.006 9 2 no 0.291 0 0
1 8 GLY QA 51 no 100.0 99.1 1.008 1.018 0.009 9 0 no 0.231 0 0
1 9 ASN QB 9 no 66.7 49.0 0.255 0.521 0.266 18 4 no 0.544 0 2
1 9 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 GLN QG 38 no 93.3 85.9 1.298 1.510 0.213 11 0 yes 1.563 1 2
1 13 CYS QB 11 no 73.3 86.1 1.066 1.238 0.173 18 6 yes 1.020 1 4
1 14 ILE QG 30 no 100.0 98.7 1.190 1.206 0.016 13 1 no 0.196 0 0
1 15 GLY QA 47 no 66.7 50.2 0.680 1.353 0.673 10 1 yes 1.060 4 13
1 16 PHE QB 14 no 100.0 91.9 0.547 0.595 0.048 16 3 no 0.373 0 0
1 17 LEU QB 20 no 100.0 99.2 2.819 2.842 0.023 15 3 no 0.219 0 0
1 17 LEU QD 13 no 86.7 94.2 3.546 3.765 0.219 17 7 no 0.911 0 1
1 18 GLN QG 53 no 73.3 64.2 1.699 2.647 0.948 9 2 no 0.686 0 2
1 20 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLY QA 61 no 93.3 98.4 0.805 0.819 0.013 7 2 no 0.254 0 0
1 22 VAL QG 42 no 100.0 98.4 4.434 4.505 0.071 11 3 no 0.655 0 2
1 23 VAL QG 1 no 100.0 99.6 18.721 18.803 0.082 38 11 no 0.453 0 0
1 24 PRO QB 24 no 100.0 100.0 0.237 0.237 0.000 15 11 no 0.000 0 0
1 24 PRO QD 7 no 53.3 13.8 0.021 0.149 0.128 19 15 no 0.655 0 2
1 24 PRO QG 36 no 53.3 36.0 0.029 0.082 0.052 12 11 no 0.453 0 0
1 25 PRO QB 50 no 100.0 99.9 0.148 0.148 0.000 10 6 no 0.038 0 0
1 25 PRO QD 44 no 40.0 99.9 0.001 0.001 0.000 11 8 no 0.003 0 0
1 25 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 26 SER QB 49 no 100.0 95.1 2.922 3.074 0.152 10 2 no 0.776 0 4
1 27 CYS QB 4 no 66.7 61.2 0.277 0.452 0.175 20 13 no 0.776 0 4
1 28 CYS QB 41 no 20.0 39.9 0.063 0.159 0.095 11 3 no 0.683 0 2
1 30 GLY QA 39 no 53.3 84.9 0.760 0.895 0.135 11 2 no 0.505 0 1
1 31 VAL QG 12 no 100.0 98.2 5.630 5.735 0.105 17 5 no 0.660 0 2
1 33 ASN QB 48 no 100.0 99.9 0.183 0.183 0.000 10 2 no 0.024 0 0
1 35 LEU QB 16 no 93.3 92.4 0.184 0.199 0.015 16 4 no 0.372 0 0
1 35 LEU QD 10 no 86.7 95.3 2.343 2.458 0.115 18 5 yes 1.030 1 2
1 37 SER QB 66 no 86.7 87.3 0.337 0.386 0.049 6 0 no 0.807 0 1
1 38 SER QB 46 no 73.3 71.4 0.796 1.114 0.318 10 1 yes 1.239 3 4
1 39 ARG QB 15 no 73.3 98.4 0.248 0.252 0.004 16 4 no 0.210 0 0
1 39 ARG QG 22 no 80.0 75.1 0.051 0.068 0.017 15 4 no 0.601 0 2
1 43 ASP QB 19 no 73.3 82.9 0.272 0.328 0.056 15 1 no 0.645 0 1
1 44 ARG QB 52 no 53.3 100.0 0.496 0.496 0.000 9 1 no 0.035 0 0
1 47 VAL QG 5 no 100.0 96.5 5.329 5.523 0.194 19 1 yes 1.236 1 3
1 48 CYS QB 25 no 100.0 94.1 0.300 0.319 0.019 14 4 no 0.353 0 0
1 50 CYS QB 26 no 73.3 97.8 0.223 0.228 0.005 14 6 no 0.095 0 0
1 51 LEU QD 29 no 40.0 48.4 0.187 0.386 0.199 13 0 yes 1.175 2 2
1 56 GLY QA 72 no 53.3 82.2 0.055 0.067 0.012 5 0 no 0.317 0 0
1 58 VAL QG 32 no 93.3 99.8 6.839 6.854 0.015 13 2 no 0.185 0 0
1 59 ARG QB 37 no 46.7 76.2 0.004 0.005 0.001 11 0 no 0.100 0 0
1 60 GLY QA 74 yes 100.0 99.7 0.800 0.803 0.002 5 1 no 0.118 0 0
1 62 ASN QB 18 no 100.0 73.9 0.018 0.025 0.006 16 8 no 0.438 0 0
1 62 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 PRO QB 55 no 100.0 99.5 0.974 0.978 0.005 9 4 no 0.122 0 0
1 63 PRO QD 27 no 100.0 99.9 0.247 0.247 0.000 14 8 no 0.035 0 0
1 64 ASN QB 58 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.110 0 0
1 64 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 ASN QB 8 no 100.0 96.2 2.024 2.103 0.079 18 2 no 0.911 0 1
1 67 GLU QG 45 no 46.7 62.6 0.088 0.140 0.052 10 0 no 0.501 0 1
1 70 PRO QB 28 no 86.7 85.5 0.103 0.121 0.017 14 9 no 0.448 0 0
1 70 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 70 PRO QG 56 no 73.3 1.9 0.002 0.108 0.106 9 6 no 0.660 0 2
1 72 LYS QD 17 no 66.7 0.5 0.000 0.005 0.005 16 6 no 0.115 0 0
1 72 LYS QE 43 no 66.7 73.1 0.261 0.357 0.096 11 4 no 0.770 0 2
1 73 CYS QB 6 no 86.7 96.3 2.920 3.032 0.112 19 8 no 0.881 0 2
1 74 GLY QA 71 no 33.3 99.8 0.066 0.066 0.000 5 0 no 0.041 0 0
1 75 VAL QG 3 no 100.0 99.7 2.916 2.923 0.008 23 4 no 0.119 0 0
1 76 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 PRO QB 59 no 80.0 100.0 0.002 0.002 0.000 8 7 no 0.000 0 0
1 78 PRO QD 23 no 73.3 91.4 0.020 0.022 0.002 15 8 no 0.503 0 1
1 78 PRO QG 57 no 33.3 62.5 0.000 0.000 0.000 9 7 no 0.042 0 0
1 80 LYS QB 35 no 33.3 100.0 0.169 0.170 0.000 12 1 no 0.009 0 0
1 82 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 84 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 ASN QB 34 no 66.7 98.0 0.706 0.721 0.014 13 4 no 0.263 0 0
1 86 ASN QD 77 no 13.3 53.4 0.000 0.001 0.000 4 4 no 0.048 0 0
1 87 CYS QB 21 no 40.0 88.5 0.368 0.416 0.048 15 4 no 0.725 0 1
1 88 ASN QD 75 no 53.3 100.0 0.036 0.036 0.000 4 0 no 0.000 0 0
1 89 SER QB 60 no 26.7 33.4 0.022 0.067 0.045 7 0 no 0.489 0 0
1 90 ILE QG 31 no 93.3 96.4 3.040 3.154 0.114 13 2 yes 1.127 1 2
1 91 ASN QB 73 no 100.0 96.2 0.017 0.017 0.001 5 1 no 0.247 0 0
stop_
save_
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