NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
626288 |
5xn4   |
36085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xn4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.558
_Stereo_assign_list.Total_e_high_states 41.961
_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 61 no 90.0 99.9 1.908 1.909 0.001 8 2 no 0.068 0 0
1 1 MET QG 42 no 100.0 99.7 1.681 1.685 0.005 10 3 no 0.182 0 0
1 2 ASN QB 23 no 100.0 99.7 0.601 0.603 0.002 12 2 no 0.113 0 0
1 2 ASN QD 108 no 15.0 99.9 0.259 0.259 0.000 2 1 no 0.065 0 0
1 3 ILE QG 22 no 20.0 99.6 0.136 0.136 0.001 12 2 no 0.059 0 0
1 4 ASN QB 36 no 100.0 100.0 0.014 0.014 0.000 10 1 no 0.203 0 0
1 4 ASN QD 103 no 100.0 99.6 0.976 0.980 0.004 3 3 no 0.128 0 0
1 5 ASP QB 35 no 100.0 100.0 0.001 0.001 0.000 10 1 no 0.082 0 0
1 6 LEU QB 5 no 100.0 98.5 1.123 1.140 0.017 19 6 no 0.145 0 0
1 6 LEU QD 3 no 95.0 99.8 2.749 2.754 0.005 22 8 no 0.229 0 0
1 7 ILE QG 90 no 5.0 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0
1 8 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 8 ARG QD 33 no 25.0 99.3 0.157 0.158 0.001 11 9 no 0.133 0 0
1 8 ARG QG 14 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.036 0 0
1 9 GLU QB 72 no 15.0 97.7 0.031 0.031 0.001 7 2 no 0.119 0 0
1 9 GLU QG 55 no 5.0 39.3 0.002 0.005 0.003 9 2 no 0.170 0 0
1 10 ILE QG 52 no 55.0 98.4 0.290 0.295 0.005 9 1 no 0.133 0 0
1 11 LYS QD 60 no 85.0 99.8 0.397 0.398 0.001 8 1 no 0.073 0 0
1 12 ASN QD 48 no 50.0 96.0 0.047 0.049 0.002 10 6 no 0.133 0 0
1 13 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.071 0 0
1 14 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 TYR QB 9 no 15.0 97.0 0.016 0.016 0.000 14 0 no 0.060 0 0
1 17 VAL QG 34 no 75.0 99.9 0.749 0.750 0.001 10 1 no 0.086 0 0
1 18 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.037 0 0
1 18 LYS QG 69 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.054 0 0
1 19 LEU QB 44 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.121 0 0
1 19 LEU QD 93 no 80.0 99.9 3.861 3.863 0.002 5 3 no 0.128 0 0
1 20 SER QB 73 no 55.0 99.4 0.157 0.158 0.001 7 3 no 0.100 0 0
1 21 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QB 78 no 80.0 99.1 0.771 0.778 0.007 6 0 no 0.190 0 0
1 26 SER QB 92 no 30.0 74.6 0.001 0.001 0.000 5 1 no 0.076 0 0
1 27 ILE QG 12 no 40.0 38.7 0.063 0.163 0.100 14 1 no 0.456 0 0
1 29 GLN QB 85 no 5.0 93.9 0.011 0.012 0.001 6 3 no 0.100 0 0
1 29 GLN QE 18 no 75.0 98.6 0.182 0.185 0.003 13 8 no 0.081 0 0
1 29 GLN QG 32 no 100.0 0.0 0.000 0.001 0.001 11 5 no 0.065 0 0
1 30 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 30 LEU QD 17 no 95.0 98.4 1.369 1.391 0.022 13 4 no 0.236 0 0
1 31 ILE QG 51 no 30.0 99.8 0.026 0.026 0.000 9 1 no 0.024 0 0
1 32 ILE QG 28 no 30.0 100.0 0.022 0.022 0.000 11 1 no 0.004 0 0
1 33 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 33 ARG QD 8 no 75.0 98.7 0.276 0.280 0.004 16 6 no 0.091 0 0
1 33 ARG QG 71 no 65.0 99.5 0.142 0.142 0.001 7 2 no 0.068 0 0
1 34 VAL QG 1 no 100.0 100.0 3.733 3.733 0.000 36 13 no 0.051 0 0
1 35 ASN QB 46 no 85.0 99.0 0.633 0.639 0.006 10 5 no 0.252 0 0
1 35 ASN QD 26 no 95.0 80.8 0.002 0.002 0.000 12 10 no 0.199 0 0
1 36 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 36 ASN QD 109 no 80.0 99.0 0.648 0.654 0.006 2 2 no 0.252 0 0
1 37 ASP QB 68 no 5.0 100.0 0.064 0.064 0.000 7 1 no 0.000 0 0
1 38 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 39 ASN QB 4 no 60.0 97.9 0.100 0.103 0.002 20 10 no 0.199 0 0
1 39 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.061 0 0
1 40 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 40 GLU QG 40 no 25.0 75.0 0.049 0.065 0.016 10 2 no 0.283 0 0
1 41 TYR QB 2 no 100.0 0.0 0.000 0.007 0.007 23 3 no 0.117 0 0
1 42 VAL QG 59 no 55.0 99.8 0.337 0.337 0.001 8 1 no 0.108 0 0
1 43 ILE QG 19 no 45.0 99.4 0.230 0.232 0.001 12 1 no 0.097 0 0
1 44 SER QB 39 no 80.0 99.7 0.422 0.423 0.001 10 2 no 0.079 0 0
1 45 GLU QB 89 no 100.0 100.0 0.043 0.043 0.000 5 0 no 0.257 0 0
1 45 GLU QG 77 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 SER QB 82 no 10.0 94.2 0.025 0.026 0.002 6 1 no 0.175 0 0
1 48 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 81 no 5.0 84.0 0.008 0.010 0.002 6 1 no 0.175 0 0
1 51 ILE QG 102 no 70.0 87.0 0.340 0.390 0.051 3 1 no 0.416 0 0
1 52 VAL QG 65 no 20.0 87.9 0.001 0.001 0.000 7 0 no 0.041 0 0
1 53 GLU QB 58 no 35.0 100.0 0.013 0.013 0.000 8 0 no 0.000 0 0
1 54 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 54 LYS QE 74 no 20.0 98.9 0.044 0.045 0.000 7 4 no 0.051 0 0
1 54 LYS QG 45 no 35.0 100.0 0.170 0.170 0.000 10 5 no 0.000 0 0
1 55 PHE QB 7 no 90.0 97.1 1.799 1.853 0.054 17 2 no 0.416 0 0
1 56 ILE QG 27 no 65.0 99.0 0.312 0.315 0.003 11 1 no 0.206 0 0
1 57 SER QB 98 no 10.0 100.0 0.002 0.002 0.000 4 1 no 0.000 0 0
1 59 PHE QB 38 no 100.0 99.5 1.936 1.945 0.009 10 2 no 0.142 0 0
1 60 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 61 ASN QD 101 no 45.0 99.9 0.488 0.488 0.000 3 1 no 0.044 0 0
1 62 GLY QA 70 no 100.0 98.8 0.727 0.737 0.009 7 2 no 0.142 0 0
1 63 TRP QB 41 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 64 ASN QB 57 no 90.0 100.0 0.790 0.791 0.000 9 5 no 0.054 0 0
1 64 ASN QD 63 no 20.0 21.6 0.000 0.002 0.001 8 7 no 0.081 0 0
1 65 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QE 99 no 40.0 100.0 0.034 0.034 0.000 4 3 no 0.000 0 0
1 65 GLN QG 84 no 20.0 99.9 0.011 0.011 0.000 6 3 no 0.017 0 0
1 66 GLU QB 16 no 100.0 97.7 2.423 2.481 0.058 13 3 no 0.298 0 0
1 66 GLU QG 79 no 95.0 99.9 1.774 1.776 0.002 6 1 no 0.086 0 0
1 67 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 67 TYR QD 112 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.010 0 0
1 67 TYR QE 111 no 95.0 98.2 0.785 0.799 0.014 1 0 no 0.288 0 0
1 68 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.039 0 0
1 69 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 GLU QB 54 no 10.0 100.0 0.040 0.040 0.000 9 2 no 0.000 0 0
1 70 GLU QG 47 no 10.0 99.8 0.195 0.195 0.000 10 6 no 0.061 0 0
1 71 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 71 GLU QG 13 no 20.0 96.0 0.006 0.006 0.000 14 8 no 0.071 0 0
1 73 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 74 TYR QB 11 no 100.0 99.7 0.006 0.006 0.000 14 1 no 0.121 0 0
1 75 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 75 ASN QD 25 no 45.0 99.3 0.090 0.090 0.001 12 7 no 0.077 0 0
1 76 ASP QB 49 no 20.0 98.1 0.076 0.077 0.001 9 0 no 0.089 0 0
1 77 MET QB 6 no 100.0 97.6 3.875 3.969 0.094 18 4 no 0.378 0 0
1 77 MET QG 43 no 100.0 99.4 0.471 0.474 0.003 10 4 no 0.094 0 0
1 78 GLN QB 15 no 100.0 0.0 0.000 0.006 0.006 13 2 no 0.136 0 0
1 78 GLN QE 86 no 20.0 99.8 0.040 0.040 0.000 6 6 no 0.032 0 0
1 78 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 80 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 82 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 82 LEU QD 75 no 20.0 99.3 0.071 0.071 0.001 7 5 no 0.094 0 0
1 83 LYS QG 37 no 30.0 97.2 0.109 0.112 0.003 10 2 no 0.229 0 0
1 85 GLU QB 67 no 55.0 99.8 0.274 0.275 0.001 7 1 no 0.094 0 0
1 85 GLU QG 87 no 40.0 96.7 0.184 0.191 0.006 5 0 no 0.307 0 0
1 86 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 11:38:31 PM GMT (wattos1)