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 |
|
|
394732 |
1rgw   |
5696 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rgw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.557
_Stereo_assign_list.Total_e_high_states 171.387
_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 5 VAL QG 10 no 100.0 99.6 16.641 16.706 0.066 11 1 no 0.315 0 0
1 7 LEU QD 47 no 100.0 99.9 6.298 6.305 0.006 4 3 no 0.203 0 0
1 9 GLY QA 70 no 70.0 99.9 0.087 0.087 0.000 1 0 no 0.033 0 0
1 10 PRO QB 59 no 20.0 36.0 0.005 0.014 0.009 2 0 no 0.206 0 0
1 13 TRP QB 24 no 55.0 4.0 0.006 0.151 0.145 8 4 no 0.388 0 0
1 15 PHE QB 4 no 100.0 97.5 4.307 4.416 0.109 15 4 no 0.350 0 0
1 16 ARG QB 20 no 100.0 98.5 1.557 1.580 0.023 8 1 no 0.207 0 0
1 16 ARG QD 61 no 75.0 98.6 0.427 0.433 0.006 2 1 no 0.205 0 0
1 17 LEU QB 26 no 100.0 98.8 1.548 1.566 0.019 8 5 no 0.188 0 0
1 17 LEU QD 5 no 100.0 97.7 1.963 2.009 0.046 14 8 no 0.336 0 0
1 18 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLY QA 34 no 100.0 99.3 0.996 1.003 0.007 6 3 no 0.172 0 0
1 20 GLY QA 40 no 100.0 98.0 1.179 1.203 0.024 5 2 no 0.229 0 0
1 21 LYS QB 38 no 100.0 100.0 0.930 0.930 0.000 5 1 no 0.066 0 0
1 21 LYS QD 53 no 95.0 98.8 0.839 0.850 0.010 3 1 no 0.229 0 0
1 22 ASP QB 49 no 70.0 98.6 0.146 0.148 0.002 3 0 no 0.129 0 0
1 23 PHE QB 36 no 20.0 60.8 0.010 0.016 0.006 5 0 no 0.134 0 0
1 25 MET QB 15 no 90.0 94.9 1.461 1.540 0.078 10 6 no 0.307 0 0
1 26 PRO QB 41 no 75.0 85.0 0.635 0.747 0.112 5 3 no 0.468 0 0
1 26 PRO QD 31 no 95.0 69.1 0.180 0.261 0.081 7 4 no 0.310 0 0
1 26 PRO QG 52 no 90.0 39.2 0.013 0.034 0.021 3 1 no 0.302 0 0
1 27 LEU QB 45 no 100.0 93.1 0.008 0.008 0.001 4 0 no 0.116 0 0
1 27 LEU QD 29 no 100.0 100.0 7.666 7.666 0.000 7 0 no 0.032 0 0
1 29 ILE QG 30 no 100.0 99.2 1.176 1.185 0.009 7 1 no 0.126 0 0
1 30 SER QB 32 no 15.0 66.7 0.017 0.026 0.009 6 0 no 0.180 0 0
1 32 ILE QG 19 no 100.0 98.3 4.625 4.704 0.080 8 1 no 0.365 0 0
1 34 PRO QB 68 no 65.0 12.4 0.013 0.108 0.095 1 0 no 0.465 0 0
1 34 PRO QD 35 no 35.0 29.3 0.002 0.007 0.005 5 0 no 0.095 0 0
1 34 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLY QA 66 no 45.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 37 LYS QB 44 no 90.0 99.7 0.695 0.697 0.002 4 0 no 0.138 0 0
1 37 LYS QE 65 no 20.0 28.6 0.000 0.001 0.000 1 0 no 0.098 0 0
1 40 GLN QB 28 no 45.0 94.6 0.151 0.159 0.009 7 0 no 0.190 0 0
1 40 GLN QG 48 no 20.0 72.9 0.012 0.017 0.005 3 0 no 0.289 0 0
1 42 GLN QB 46 no 90.0 96.2 0.016 0.017 0.001 4 2 no 0.113 0 0
1 42 GLN QE 63 no 55.0 100.0 0.247 0.247 0.000 2 2 no 0.006 0 0
1 42 GLN QG 58 no 100.0 21.0 0.000 0.002 0.002 2 0 no 0.207 0 0
1 43 LEU QB 33 no 95.0 95.7 0.093 0.097 0.004 6 2 no 0.232 0 0
1 43 LEU QD 8 no 100.0 99.6 29.162 29.270 0.108 12 5 no 0.380 0 0
1 45 GLN QE 17 yes 100.0 95.7 8.848 9.247 0.399 9 5 no 0.616 0 4
1 45 GLN QG 18 no 100.0 89.2 0.509 0.570 0.062 8 0 no 0.318 0 0
1 46 GLY QA 57 no 100.0 99.3 3.142 3.163 0.021 2 0 no 0.202 0 0
1 47 ASP QB 14 no 100.0 92.2 0.688 0.746 0.058 10 3 no 0.332 0 0
1 48 LEU QB 56 no 75.0 92.8 0.311 0.335 0.024 2 0 no 0.209 0 0
1 48 LEU QD 12 no 100.0 95.5 5.104 5.346 0.242 11 5 no 0.468 0 0
1 49 VAL QG 9 no 100.0 99.6 8.833 8.867 0.034 11 1 no 0.200 0 0
1 50 VAL QG 6 no 100.0 99.7 5.934 5.951 0.017 13 2 no 0.117 0 0
1 53 ASP QB 51 no 40.0 95.9 0.123 0.129 0.005 3 1 no 0.180 0 0
1 54 GLY QA 64 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.123 0 0
1 55 VAL QG 39 no 100.0 99.8 4.939 4.947 0.009 5 2 no 0.178 0 0
1 56 ASN QB 22 no 100.0 98.5 1.513 1.536 0.023 8 2 no 0.180 0 0
1 56 ASN QD 60 no 30.0 91.9 0.112 0.122 0.010 2 1 no 0.176 0 0
1 62 HIS QB 43 no 85.0 95.5 0.123 0.129 0.006 4 0 no 0.177 0 0
1 63 LEU QD 11 no 100.0 99.2 2.322 2.341 0.019 11 2 no 0.140 0 0
1 64 GLU QB 3 no 100.0 98.4 6.256 6.355 0.099 15 0 no 0.356 0 0
1 66 GLN QE 42 no 80.0 99.2 1.022 1.031 0.008 5 4 no 0.188 0 0
1 67 ASN QB 16 no 100.0 95.1 0.211 0.222 0.011 9 3 no 0.151 0 0
1 67 ASN QD 25 no 95.0 97.3 0.058 0.060 0.002 8 5 no 0.119 0 0
1 69 ILE QG 21 no 50.0 12.5 0.038 0.305 0.267 8 2 no 0.616 0 4
1 70 LYS QG 27 no 65.0 87.6 0.008 0.009 0.001 7 0 no 0.118 0 0
1 71 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QB 37 no 90.0 50.8 0.025 0.050 0.025 5 1 no 0.271 0 0
1 75 ASN QD 50 no 100.0 98.6 1.867 1.894 0.027 3 1 no 0.243 0 0
1 76 LEU QB 13 no 100.0 100.0 0.010 0.010 0.000 10 2 no 0.229 0 0
1 76 LEU QD 2 no 100.0 99.3 4.917 4.953 0.036 21 5 no 0.242 0 0
1 78 LEU QB 23 no 100.0 97.1 0.503 0.518 0.015 8 4 no 0.221 0 0
1 78 LEU QD 7 no 100.0 87.5 4.554 5.205 0.651 13 7 no 0.134 0 0
1 80 LEU QD 1 no 100.0 98.2 21.497 21.880 0.383 25 3 no 0.375 0 0
1 81 GLN QE 62 no 60.0 99.9 0.451 0.452 0.001 2 2 no 0.096 0 0
1 84 LYS QB 54 no 100.0 99.6 0.791 0.794 0.003 2 0 no 0.135 0 0
stop_
save_
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