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 |
|
|
630366 |
6h0i   |
34298 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6h0i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 20.7
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 20.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.119
_Stereo_assign_list.Total_e_high_states 21.032
_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 PHE QB 17 no 40.0 42.8 0.003 0.008 0.004 6 0 no 0.137 0 0
1 5 ILE QG 44 no 70.0 15.7 0.038 0.240 0.203 3 0 yes 1.067 2 4
1 6 GLU QB 16 no 65.0 53.1 0.052 0.097 0.046 6 0 no 0.517 0 1
1 7 ASP QB 27 no 20.0 28.7 0.000 0.001 0.001 5 0 no 0.085 0 0
1 8 SER QB 43 yes 75.0 74.9 0.129 0.172 0.043 3 0 no 0.632 0 2
1 11 ILE QG 52 no 75.0 47.8 0.052 0.108 0.056 2 0 no 0.656 0 1
1 12 GLN QB 18 no 70.0 54.1 0.597 1.103 0.506 6 1 no 0.691 0 2
1 12 GLN QE 34 yes 100.0 81.4 0.810 0.996 0.185 4 3 no 0.646 0 8
1 12 GLN QG 13 no 40.0 6.2 0.039 0.625 0.586 7 2 no 0.646 0 13
1 13 GLY QA 51 no 100.0 99.9 0.032 0.032 0.000 2 0 no 0.021 0 0
1 14 LEU QB 50 no 90.0 80.8 0.062 0.076 0.015 2 0 no 0.513 0 2
1 15 LYS QB 42 no 10.0 76.4 0.001 0.001 0.000 3 0 no 0.068 0 0
1 15 LYS QG 41 yes 75.0 43.7 0.234 0.535 0.301 3 0 yes 1.224 2 7
1 16 SER QB 58 no 95.0 83.7 0.019 0.023 0.004 1 1 no 0.391 0 0
1 17 LEU QB 49 no 55.0 77.1 0.084 0.109 0.025 2 0 no 0.412 0 0
1 17 LEU QD 48 no 85.0 75.4 0.061 0.080 0.020 2 0 no 0.611 0 4
1 18 ARG QB 33 yes 80.0 51.6 0.107 0.208 0.101 4 0 no 0.970 0 2
1 19 LYS QB 26 no 90.0 55.6 0.006 0.011 0.005 5 0 no 0.215 0 0
1 21 HIS QB 40 no 10.0 74.6 0.005 0.006 0.002 3 0 no 0.124 0 0
1 23 SER QB 47 no 40.0 51.8 0.011 0.021 0.010 2 0 no 0.274 0 0
1 24 LEU QD 39 no 35.0 26.5 0.046 0.174 0.128 3 0 no 0.678 0 5
1 25 GLU QB 32 no 70.0 82.8 0.014 0.017 0.003 4 0 no 0.245 0 0
1 26 ASP QB 25 no 35.0 62.3 0.112 0.179 0.068 5 0 no 0.994 0 3
1 28 ASP QB 38 no 65.0 69.8 0.041 0.059 0.018 3 0 no 1.000 0 1
1 29 ASP QB 57 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.134 0 0
1 30 GLY QA 12 no 100.0 99.8 0.066 0.066 0.000 7 0 no 0.836 0 2
1 32 ARG QB 37 no 45.0 26.8 0.038 0.143 0.105 3 0 no 0.826 0 2
1 33 GLY QA 56 no 65.0 50.1 0.274 0.547 0.273 1 0 yes 1.788 4 8
1 35 ASP QB 11 no 65.0 5.1 0.007 0.127 0.121 7 0 yes 1.087 1 2
1 37 GLU QB 31 yes 100.0 100.0 0.148 0.148 0.000 4 0 no 0.000 0 0
1 38 GLY QA 24 no 50.0 31.7 0.200 0.630 0.430 5 0 yes 1.034 2 11
1 40 SER QB 15 no 60.0 19.3 0.341 1.767 1.426 6 0 yes 1.915 8 15
1 41 GLY QA 23 no 70.0 11.2 0.028 0.251 0.223 5 0 yes 0.556 0 14
1 44 CYS QB 4 yes 100.0 99.4 0.219 0.220 0.001 13 2 no 0.234 0 0
1 45 SER QB 22 no 100.0 97.1 0.589 0.607 0.017 5 0 no 0.196 0 0
1 46 SER QB 30 no 75.0 52.5 0.027 0.052 0.025 4 0 no 0.335 0 0
1 47 ASP QB 29 no 50.0 34.9 0.011 0.031 0.020 4 0 no 0.368 0 0
1 49 GLN QE 1 no 80.0 76.1 0.189 0.249 0.059 21 7 no 0.412 0 0
1 49 GLN QG 3 no 35.0 45.6 0.180 0.396 0.216 17 6 no 0.901 0 10
1 50 CYS QB 7 yes 75.0 35.6 0.159 0.447 0.288 9 0 yes 1.281 2 5
1 51 ARG QB 10 no 65.0 86.3 0.276 0.320 0.044 8 0 yes 0.719 0 13
1 51 ARG QD 21 yes 75.0 52.3 0.979 1.872 0.893 5 0 yes 1.740 9 12
1 51 ARG QG 55 no 35.0 16.2 0.035 0.217 0.181 1 0 no 0.823 0 7
1 53 ARG QB 20 yes 80.0 83.6 0.223 0.267 0.044 5 0 no 0.684 0 2
1 54 GLY QA 14 no 35.0 69.8 0.013 0.019 0.006 6 0 no 0.096 0 0
1 55 CYS QB 6 no 100.0 80.4 0.461 0.574 0.112 11 0 no 0.438 0 0
1 56 ASP QB 19 yes 100.0 98.8 0.218 0.221 0.003 5 0 no 0.106 0 0
1 57 GLY QA 46 no 100.0 95.7 0.227 0.238 0.010 2 0 no 0.204 0 0
1 58 CYS QB 8 yes 90.0 96.2 1.450 1.507 0.057 9 1 no 0.532 0 2
1 61 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 GLY QA 9 no 100.0 99.7 0.092 0.092 0.000 8 0 no 0.049 0 0
1 63 VAL QG 36 yes 100.0 98.8 0.489 0.495 0.006 3 0 no 0.154 0 0
1 64 CYS QB 5 no 85.0 87.0 1.425 1.638 0.212 11 0 no 0.494 0 0
1 65 VAL QG 2 no 45.0 25.8 0.612 2.371 1.759 17 0 yes 1.896 22 36
1 66 LEU QB 35 no 60.0 60.0 0.047 0.079 0.031 3 0 no 0.607 0 2
1 67 SER QB 28 no 65.0 9.5 0.019 0.195 0.176 5 1 yes 1.166 1 2
1 68 SER QB 45 no 70.0 85.9 0.308 0.359 0.050 2 0 no 0.708 0 1
1 69 LEU QB 53 no 25.0 99.9 0.002 0.002 0.000 1 0 no 0.007 0 0
stop_
save_
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