NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383555 |
1jzu   |
4664 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jzu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_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 3.742
_Stereo_assign_list.Total_e_high_states 41.844
_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 PRO QB 69 no 10.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 4 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 4 PRO QG 65 no 100.0 100.0 0.103 0.103 0.000 4 3 no 0.000 0 0
1 5 ASP QB 91 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.100 0 0
1 6 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 8 GLU QB 25 no 15.0 100.0 0.018 0.018 0.000 9 2 no 0.000 0 0
1 8 GLU QG 27 no 95.0 90.8 0.767 0.845 0.078 9 6 no 0.606 0 1
1 9 ILE QG 5 no 100.0 94.2 0.716 0.760 0.044 20 5 no 0.388 0 0
1 11 GLY QA 29 no 100.0 31.0 0.020 0.065 0.045 8 1 no 0.331 0 0
1 13 TRP QB 42 no 75.0 78.8 0.186 0.236 0.050 7 5 no 0.365 0 0
1 14 TYR QB 41 no 65.0 32.1 0.028 0.086 0.058 7 5 no 0.365 0 0
1 15 VAL QG 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 VAL QG 2 no 60.0 83.3 0.704 0.845 0.141 26 7 no 0.418 0 0
1 21 ASN QB 34 no 25.0 95.9 0.216 0.225 0.009 8 4 no 0.266 0 0
1 21 ASN QD 26 no 45.0 10.9 0.021 0.193 0.172 9 4 no 0.878 0 5
1 30 ASP QB 67 no 100.0 99.1 0.105 0.106 0.001 3 1 no 0.131 0 0
1 39 ILE QG 18 no 15.0 50.6 0.139 0.276 0.136 11 4 no 0.989 0 3
1 40 SER QB 14 no 95.0 43.3 0.142 0.327 0.186 12 3 no 0.989 0 3
1 41 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 44 GLU QB 90 no 95.0 95.3 0.074 0.078 0.004 1 0 no 0.270 0 0
1 45 ASP QB 44 no 35.0 96.1 0.283 0.294 0.012 6 0 no 0.340 0 0
1 46 GLU QB 71 no 50.0 72.0 0.024 0.033 0.009 3 2 no 0.216 0 0
1 46 GLU QG 48 no 85.0 91.8 0.884 0.963 0.079 5 0 no 0.715 0 2
1 48 LYS QB 82 no 95.0 71.2 0.171 0.240 0.069 2 2 no 0.380 0 0
1 48 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 VAL QG 1 no 100.0 97.6 5.681 5.820 0.139 29 5 no 0.534 0 1
1 50 SER QB 24 no 50.0 73.6 0.592 0.805 0.213 9 1 no 0.818 0 7
1 51 TYR QB 64 no 95.0 93.3 0.591 0.634 0.042 4 3 no 0.365 0 0
1 53 VAL QG 13 no 30.0 98.0 0.209 0.213 0.004 12 0 no 0.186 0 0
1 57 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 16 no 85.0 89.7 0.485 0.541 0.056 11 2 no 0.568 0 1
1 67 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 SER QB 31 no 80.0 78.7 0.314 0.399 0.085 8 2 no 0.927 0 1
1 71 ASP QB 32 no 55.0 76.8 0.227 0.296 0.069 8 3 no 0.454 0 0
1 72 ASP QB 59 no 65.0 30.0 0.003 0.011 0.008 4 0 no 0.192 0 0
1 73 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 VAL QG 10 no 75.0 92.8 3.090 3.329 0.239 16 4 no 0.927 0 4
1 77 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 SER QB 66 no 30.0 96.4 0.190 0.198 0.007 3 0 no 0.231 0 0
1 80 GLU QB 21 no 70.0 85.9 0.477 0.556 0.078 10 1 no 0.475 0 0
1 80 GLU QG 74 no 40.0 71.7 0.049 0.069 0.019 2 0 no 0.295 0 0
1 87 VAL QG 7 no 85.0 90.1 0.729 0.809 0.080 17 3 no 0.380 0 0
1 89 ASP QB 40 no 85.0 93.9 0.082 0.087 0.005 7 2 no 0.202 0 0
1 93 LYS QB 73 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 93 LYS QG 54 no 60.0 71.0 0.129 0.181 0.053 5 1 no 0.546 0 1
1 94 SER QB 63 no 95.0 96.7 0.938 0.970 0.032 4 1 no 0.416 0 0
1 95 TYR QB 46 no 95.0 59.1 0.019 0.033 0.013 6 3 no 0.341 0 0
1 97 VAL QG 11 no 100.0 97.3 7.115 7.313 0.198 14 1 no 0.651 0 4
1 98 ILE QG 53 no 35.0 94.6 0.046 0.049 0.003 5 1 no 0.143 0 0
1 104 LYS QG 86 no 20.0 85.0 0.034 0.041 0.006 1 0 no 0.195 0 0
1 105 ASP QB 62 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.131 0 0
1 106 GLY QA 52 no 5.0 50.9 0.010 0.019 0.009 5 1 no 0.184 0 0
1 107 ARG QG 28 no 80.0 47.4 0.122 0.258 0.136 8 1 no 0.728 0 3
1 110 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 112 MET QB 80 no 70.0 4.6 0.003 0.067 0.064 2 1 no 0.454 0 0
1 112 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 113 ARG QD 99 no 45.0 98.3 0.327 0.333 0.006 1 1 no 0.229 0 0
1 113 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 116 SER QB 12 no 55.0 91.2 0.289 0.317 0.028 13 9 no 0.308 0 0
1 117 ARG QB 6 no 95.0 96.3 0.615 0.638 0.023 19 4 no 0.329 0 0
1 118 SER QB 22 no 100.0 93.3 0.097 0.104 0.007 10 3 no 0.296 0 0
1 119 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 120 GLU QB 17 no 20.0 90.7 0.043 0.047 0.004 11 3 no 0.296 0 0
1 121 VAL QG 3 no 100.0 97.7 2.048 2.097 0.049 24 7 no 0.331 0 0
1 122 SER QB 20 no 90.0 48.6 0.091 0.188 0.096 10 1 no 0.397 0 0
1 123 PRO QB 19 no 100.0 99.7 3.436 3.448 0.012 11 5 no 0.209 0 0
1 123 PRO QG 70 no 100.0 100.0 0.096 0.096 0.000 3 2 no 0.397 0 0
1 128 ILE QG 8 yes 100.0 92.5 0.495 0.535 0.040 16 2 no 0.340 0 0
1 129 PHE QB 39 no 95.0 77.2 0.258 0.335 0.076 7 1 no 0.335 0 0
1 130 ARG QB 15 no 100.0 74.0 0.490 0.663 0.173 12 4 no 0.401 0 0
1 130 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 131 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 131 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 131 LYS QG 79 no 10.0 87.6 0.031 0.035 0.004 2 1 no 0.143 0 0
1 132 LEU QD 81 no 55.0 0.2 0.000 0.082 0.081 2 2 no 0.401 0 0
1 134 GLY QA 72 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 GLU QG 23 no 40.0 75.2 0.084 0.112 0.028 9 0 no 0.267 0 0
1 136 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 137 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 137 ASN QD 47 no 40.0 96.2 0.326 0.339 0.013 6 4 no 0.445 0 0
1 138 TYR QB 61 no 65.0 92.7 1.244 1.341 0.098 4 1 no 0.580 0 2
1 141 GLU QB 38 no 100.0 98.9 0.088 0.089 0.001 7 1 no 0.677 0 3
1 145 MET QB 56 no 100.0 0.0 0.000 0.035 0.035 5 2 no 0.323 0 0
1 145 MET QG 45 no 85.0 21.5 0.001 0.003 0.002 6 3 no 0.183 0 0
1 147 PRO QB 9 no 30.0 77.6 0.165 0.212 0.048 16 3 no 0.528 0 2
1 147 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 ARG QB 55 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.022 0 0
1 148 ARG QD 78 no 50.0 83.8 0.187 0.223 0.036 2 1 no 0.453 0 0
1 148 ARG QG 51 no 60.0 90.0 0.130 0.144 0.014 5 1 no 0.488 0 0
1 149 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 150 GLU QB 50 no 10.0 100.0 0.013 0.013 0.000 5 1 no 0.000 0 0
1 151 GLU QG 49 no 90.0 82.5 0.299 0.363 0.064 5 1 no 0.606 0 1
1 152 CYS QB 92 no 5.0 49.7 0.001 0.003 0.001 1 1 no 0.131 0 0
1 154 VAL QG 4 no 85.0 89.7 0.826 0.920 0.094 20 4 no 0.528 0 2
1 155 ASP QB 30 no 80.0 94.8 0.218 0.230 0.012 8 2 no 0.251 0 0
1 156 GLU QB 36 no 70.0 98.7 0.119 0.120 0.002 7 0 no 0.072 0 0
1 156 GLU QG 35 no 85.0 88.5 0.342 0.386 0.044 7 0 no 0.423 0 0
1 157 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 22, 2024 4:28:45 AM GMT (wattos1)