NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
490165 |
2kqf   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kqf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 10.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 9.111
_Stereo_assign_list.Total_e_high_states 198.753
_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 ARG QG 78 no 100.0 100.0 0.245 0.245 0.000 3 0 no 0.000 0 0
1 6 PRO QB 81 no 100.0 100.0 0.154 0.154 0.000 3 1 no 0.000 0 0
1 6 PRO QD 46 no 100.0 90.0 1.032 1.147 0.115 6 6 no 0.310 0 0
1 6 PRO QG 61 no 100.0 78.8 0.317 0.402 0.085 5 5 no 0.310 0 0
1 7 PRO QB 27 no 100.0 93.8 0.381 0.406 0.025 8 0 no 0.129 0 0
1 8 ILE QG 26 yes 100.0 92.6 0.345 0.372 0.028 8 0 no 0.182 0 0
1 9 ILE QG 55 no 100.0 100.0 0.462 0.462 0.000 5 0 no 0.000 0 0
1 10 ILE QG 70 yes 100.0 100.0 0.416 0.416 0.000 4 1 no 0.000 0 0
1 11 HIS QB 54 no 100.0 100.0 0.328 0.328 0.000 5 0 no 0.010 0 0
1 12 ARG QB 20 no 100.0 100.0 0.578 0.578 0.000 10 6 no 0.027 0 0
1 12 ARG QD 19 no 100.0 96.2 0.473 0.492 0.019 11 8 no 0.165 0 0
1 12 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.018 0 0
1 15 LYS QB 80 no 100.0 100.0 0.440 0.440 0.000 3 1 no 0.002 0 0
1 15 LYS QG 90 no 100.0 100.0 0.172 0.172 0.000 2 1 no 0.000 0 0
1 16 LYS QB 68 no 100.0 92.6 0.120 0.129 0.010 4 0 no 0.125 0 0
1 16 LYS QG 67 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 17 TYR QB 2 no 100.0 92.0 4.324 4.700 0.376 20 2 no 0.142 0 0
1 17 TYR QD 89 no 20.0 99.4 0.534 0.537 0.003 2 1 no 0.090 0 0
1 18 GLY QA 45 no 70.0 39.0 0.031 0.080 0.049 6 0 no 0.233 0 0
1 19 PHE QB 9 yes 100.0 79.6 0.271 0.340 0.069 14 2 no 0.242 0 0
1 21 LEU QB 16 no 80.0 27.6 0.044 0.158 0.115 12 8 no 0.360 0 0
1 21 LEU QD 15 no 100.0 99.9 8.862 8.872 0.010 12 2 no 0.129 0 0
1 22 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QB 73 no 100.0 94.7 0.226 0.239 0.013 4 2 no 0.166 0 0
1 25 ARG QD 92 no 20.0 11.0 0.001 0.009 0.008 2 2 no 0.166 0 0
1 26 VAL QG 34 no 100.0 99.9 4.856 4.863 0.007 7 0 no 0.134 0 0
1 27 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 MET QB 82 no 90.0 27.5 0.147 0.534 0.387 3 3 no 0.000 0 0
1 28 MET QG 60 no 60.0 4.1 0.016 0.387 0.371 5 3 yes 0.641 0 10
1 31 SER QB 53 no 90.0 99.8 0.296 0.297 0.000 5 0 no 0.049 0 0
1 33 VAL QG 52 no 100.0 99.9 3.797 3.799 0.002 5 0 no 0.065 0 0
1 34 TYR QB 21 no 100.0 100.0 1.878 1.878 0.000 9 0 no 0.017 0 0
1 34 TYR QD 95 no 60.0 42.3 2.171 5.136 2.966 1 1 yes 2.885 4 4
1 36 VAL QG 57 no 100.0 81.0 12.638 15.604 2.966 5 1 yes 3.052 4 4
1 37 HIS QB 51 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.079 0 0
1 38 HIS QB 29 no 90.0 77.5 0.001 0.001 0.000 8 1 no 0.042 0 0
1 39 MET QB 43 no 100.0 99.3 0.216 0.218 0.002 6 0 no 0.114 0 0
1 40 VAL QG 10 no 100.0 99.9 9.818 9.832 0.014 14 3 no 0.126 0 0
1 41 TRP QB 17 no 100.0 99.5 0.008 0.008 0.000 11 0 no 0.179 0 0
1 42 HIS QB 33 no 100.0 71.9 0.028 0.039 0.011 7 0 no 0.210 0 0
1 43 VAL QG 7 no 100.0 99.1 15.519 15.653 0.134 15 1 no 0.215 0 0
1 44 GLU QB 87 no 60.0 82.4 0.261 0.317 0.056 2 0 no 0.294 0 0
1 46 GLY QA 94 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.007 0 0
1 47 GLY QA 86 no 100.0 91.8 0.030 0.033 0.003 2 0 no 0.102 0 0
1 48 PRO QB 14 no 100.0 98.7 2.230 2.259 0.029 12 2 no 0.144 0 0
1 48 PRO QD 85 no 100.0 100.0 0.066 0.066 0.000 2 0 no 0.365 0 0
1 48 PRO QG 58 no 100.0 99.9 2.947 2.949 0.002 5 2 no 0.052 0 0
1 50 SER QB 77 no 100.0 81.0 0.065 0.080 0.015 3 0 no 0.185 0 0
1 51 GLU QG 66 no 80.0 99.5 0.580 0.583 0.003 4 0 no 0.087 0 0
1 53 GLY QA 42 no 100.0 89.0 0.006 0.007 0.001 6 0 no 0.082 0 0
1 54 LEU QB 30 yes 100.0 99.1 0.650 0.656 0.006 8 3 no 0.093 0 0
1 54 LEU QD 4 no 100.0 95.1 13.021 13.690 0.669 18 6 no 0.143 0 0
1 55 ARG QG 65 no 30.0 37.2 0.000 0.001 0.001 4 0 no 0.062 0 0
1 56 GLN QB 36 yes 100.0 97.3 0.187 0.193 0.005 7 1 no 0.078 0 0
1 56 GLN QG 35 no 80.0 34.5 0.068 0.197 0.129 7 1 no 0.160 0 0
1 57 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 ASP QB 12 no 100.0 99.9 2.371 2.372 0.001 12 1 no 0.071 0 0
1 62 HIS QB 6 no 100.0 99.2 1.723 1.737 0.014 15 0 no 0.146 0 0
1 63 VAL QG 56 no 100.0 99.9 6.333 6.340 0.007 5 1 no 0.100 0 0
1 64 ASN QD 11 no 100.0 99.2 0.163 0.165 0.001 13 6 no 0.093 0 0
1 65 GLY QA 32 no 100.0 90.7 0.151 0.167 0.015 7 0 no 0.160 0 0
1 66 GLU QB 75 no 90.0 63.8 0.119 0.186 0.067 3 0 no 0.338 0 0
1 66 GLU QG 93 no 40.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 67 PRO QD 41 yes 100.0 69.7 0.137 0.197 0.060 6 0 no 0.278 0 0
1 69 HIS QB 40 yes 100.0 100.0 0.223 0.223 0.000 6 0 no 0.000 0 0
1 70 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 22 no 100.0 100.0 0.693 0.693 0.000 9 2 no 0.000 0 0
1 72 VAL QG 18 no 100.0 100.0 13.527 13.533 0.006 11 1 no 0.086 0 0
1 73 HIS QB 39 no 100.0 100.0 0.055 0.055 0.000 6 0 no 0.321 0 0
1 75 GLU QB 13 no 100.0 98.4 0.687 0.699 0.012 12 2 no 0.096 0 0
1 76 VAL QG 5 no 100.0 99.5 22.178 22.282 0.104 17 3 no 0.360 0 0
1 77 VAL QG 3 no 100.0 99.9 9.063 9.070 0.007 18 5 no 0.095 0 0
1 78 GLU QB 50 no 100.0 99.9 1.181 1.182 0.001 5 0 no 0.060 0 0
1 78 GLU QG 38 no 100.0 98.7 1.394 1.413 0.019 6 0 no 0.142 0 0
1 79 LEU QB 28 no 100.0 100.0 2.177 2.178 0.000 8 1 no 0.026 0 0
1 80 ILE QG 49 no 100.0 99.9 2.460 2.462 0.002 5 0 no 0.081 0 0
1 81 LEU QB 23 no 100.0 99.9 1.621 1.622 0.002 9 3 no 0.050 0 0
1 81 LEU QD 59 no 100.0 99.9 2.651 2.653 0.002 5 3 no 0.050 0 0
1 82 LYS QB 48 yes 100.0 89.6 0.313 0.350 0.036 5 0 no 0.199 0 0
1 83 SER QB 24 no 20.0 82.9 0.001 0.001 0.000 9 5 no 0.021 0 0
1 84 GLY QA 74 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.135 0 0
1 86 LYS QB 25 yes 100.0 100.0 0.129 0.129 0.000 8 0 no 0.000 0 0
1 86 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 63 no 80.0 81.9 0.003 0.004 0.001 4 0 no 0.059 0 0
1 87 VAL QG 8 no 100.0 100.0 21.159 21.162 0.004 15 3 no 0.076 0 0
1 89 ILE QG 47 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.078 0 0
1 90 SER QB 37 no 100.0 97.5 0.136 0.139 0.003 6 0 no 0.101 0 0
1 93 PRO QB 79 no 100.0 97.7 0.482 0.494 0.011 3 1 no 0.150 0 0
1 93 PRO QD 72 no 100.0 100.0 0.051 0.051 0.000 4 2 no 0.213 0 0
1 93 PRO QG 91 no 100.0 100.0 0.023 0.023 0.000 2 2 no 0.155 0 0
1 94 LEU QB 69 yes 100.0 98.1 0.355 0.362 0.007 4 1 no 0.168 0 0
1 94 LEU QD 71 no 100.0 99.8 6.009 6.024 0.015 4 2 no 0.150 0 0
1 95 GLU QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
2 10 GLU QB 83 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.179 0 0
2 13 LEU QD 1 no 90.0 99.1 0.800 0.807 0.007 25 10 no 0.113 0 0
stop_
save_
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