NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380050 |
1i8h   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1i8h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 7.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 9.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 470.512
_Stereo_assign_list.Total_e_high_states 623.002
_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 2 VAL QG 36 no 70.0 0.4 0.414 104.830 104.416 6 2 yes 10.038 29 33
1 4 VAL QG 40 yes 80.0 20.8 73.111 351.667 278.555 5 0 yes 9.851 50 50
2 2 LEU QB 42 no 100.0 99.5 5.208 5.233 0.024 5 1 no 0.117 0 0
2 2 LEU QD 8 no 90.0 17.4 1.530 8.818 7.288 13 7 no 0.000 0 0
2 3 PRO QB 3 no 100.0 45.1 0.012 0.027 0.015 17 12 no 0.128 0 0
2 3 PRO QD 2 no 40.0 25.9 0.004 0.015 0.011 19 13 no 0.106 0 0
2 3 PRO QG 20 no 90.0 84.2 0.006 0.007 0.001 9 5 no 0.100 0 0
2 4 PRO QB 57 no 100.0 100.0 0.568 0.568 0.000 3 1 no 0.000 0 0
2 4 PRO QD 53 no 100.0 100.0 0.014 0.014 0.000 4 2 no 0.121 0 0
2 4 PRO QG 62 no 100.0 100.0 0.528 0.528 0.000 2 0 no 0.034 0 0
2 5 GLY QA 7 no 100.0 99.4 3.067 3.087 0.020 13 5 no 0.112 0 0
2 6 TRP QB 17 no 100.0 100.0 0.028 0.028 0.000 9 0 no 0.144 0 0
2 7 GLU QB 30 no 100.0 4.5 0.000 0.009 0.009 7 1 no 0.106 0 0
2 7 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 LYS QB 35 no 30.0 63.0 0.004 0.006 0.002 6 2 no 0.068 0 0
2 8 LYS QD 60 no 100.0 98.4 1.219 1.238 0.020 2 0 no 0.117 0 0
2 8 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 ARG QB 23 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.104 0 0
2 9 ARG QD 29 no 80.0 97.8 0.998 1.021 0.023 7 0 no 0.118 0 0
2 9 ARG QG 11 no 80.0 96.9 0.730 0.754 0.023 11 3 no 0.129 0 0
2 10 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 10 MET QG 51 no 60.0 83.8 0.112 0.134 0.022 4 0 no 0.129 0 0
2 11 SER QB 39 no 20.0 88.0 0.079 0.089 0.011 5 0 no 0.121 0 0
2 12 ARG QB 58 no 20.0 63.2 0.003 0.004 0.002 2 0 no 0.124 0 0
2 12 ARG QD 50 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.120 0 0
2 12 ARG QG 65 no 40.0 97.6 0.093 0.096 0.002 1 0 no 0.115 0 0
2 14 SER QB 49 no 20.0 98.4 0.004 0.004 0.000 4 0 no 0.024 0 0
2 15 GLY QA 48 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.092 0 0
2 16 ARG QB 38 no 50.0 98.9 0.155 0.156 0.002 5 0 no 0.099 0 0
2 16 ARG QD 28 no 10.0 69.6 0.048 0.069 0.021 7 0 no 0.132 0 0
2 16 ARG QG 22 no 100.0 98.7 0.636 0.644 0.008 8 0 no 0.108 0 0
2 17 VAL QG 21 no 100.0 0.0 0.000 0.024 0.024 8 0 no 0.253 0 0
2 18 TYR QB 41 no 100.0 0.0 0.000 0.019 0.019 5 1 no 0.149 0 0
2 18 TYR QD 67 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 19 TYR QB 10 no 60.0 50.4 0.052 0.103 0.051 11 0 no 0.150 0 0
2 19 TYR QD 19 yes 100.0 99.9 22.325 22.338 0.013 9 5 no 0.115 0 0
2 19 TYR QE 54 yes 100.0 99.9 9.899 9.905 0.005 4 3 no 0.106 0 0
2 20 PHE QB 9 no 100.0 99.5 1.699 1.707 0.008 12 4 no 0.103 0 0
2 20 PHE QD 32 no 50.0 13.6 1.680 12.349 10.669 7 3 yes 2.917 29 30
2 20 PHE QE 33 no 50.0 20.3 12.912 63.613 50.701 7 4 yes 10.272 37 39
2 21 ASN QB 1 no 100.0 82.3 0.281 0.341 0.060 20 4 no 0.316 0 0
2 21 ASN QD 15 no 100.0 97.3 1.059 1.088 0.029 10 7 no 0.116 0 0
2 22 HIS QB 27 yes 100.0 9.1 1.593 17.456 15.863 8 4 yes 4.274 15 15
2 23 ILE QG 31 no 80.0 97.1 0.175 0.180 0.005 7 2 no 0.111 0 0
2 25 ASN QB 26 no 10.0 51.9 0.002 0.004 0.002 8 4 no 0.136 0 0
2 25 ASN QD 55 no 80.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
2 27 SER QB 18 yes 90.0 54.5 2.217 4.071 1.854 9 2 yes 2.425 5 6
2 28 GLN QB 34 no 100.0 98.9 0.562 0.568 0.006 6 2 no 0.116 0 0
2 28 GLN QE 4 no 100.0 95.8 1.095 1.143 0.048 16 12 no 0.142 0 0
2 28 GLN QG 12 no 80.0 72.2 0.052 0.072 0.020 11 4 no 0.129 0 0
2 29 TRP QB 16 no 100.0 88.4 0.148 0.167 0.019 9 0 no 0.125 0 0
2 30 GLU QB 25 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.117 0 0
2 30 GLU QG 43 no 60.0 93.5 0.234 0.250 0.016 5 2 no 0.142 0 0
2 31 ARG QB 14 no 90.0 83.3 2.119 2.545 0.426 10 3 no 0.110 0 0
2 31 ARG QD 37 no 100.0 98.3 0.605 0.615 0.010 5 0 no 0.112 0 0
2 31 ARG QG 24 no 100.0 97.8 2.727 2.788 0.061 8 3 no 0.117 0 0
2 32 PRO QB 5 no 80.0 86.1 0.164 0.191 0.027 14 11 no 0.128 0 0
2 32 PRO QD 13 no 100.0 98.9 0.185 0.187 0.002 11 6 no 0.102 0 0
2 32 PRO QG 6 no 100.0 98.3 1.453 1.478 0.025 13 5 no 0.144 0 0
2 33 SER QB 47 no 50.0 95.5 0.180 0.189 0.008 4 0 no 0.139 0 0
2 34 GLY QA 46 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.104 0 0
2 35 ASN QB 56 no 70.0 99.8 0.473 0.474 0.001 3 1 no 0.103 0 0
2 35 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 36 SER QB 64 no 10.0 99.9 0.016 0.016 0.000 1 0 no 0.010 0 0
2 37 SER QB 45 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.139 0 0
2 38 SER QB 63 no 40.0 97.2 0.012 0.013 0.000 1 0 no 0.059 0 0
2 39 GLY QA 44 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.129 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 1, 2024 4:19:45 PM GMT (wattos1)