NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
399010 |
1tr4   |
5898 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tr4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 9.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.138
_Stereo_assign_list.Total_e_high_states 11.852
_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 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 4 CYS QB 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.007 0 0
1 8 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 12 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 12 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.070 0 0
1 13 LEU QB 114 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.063 0 0
1 15 TYR QB 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 16 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 17 GLY QA 15 no 100.0 0.0 0.000 0.033 0.033 12 0 no 0.200 0 0
1 18 LYS QG 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.165 0 0
1 19 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QE 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.011 0 0
1 23 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 24 GLU QG 91 no 5.0 11.3 0.000 0.000 0.000 4 0 no 0.052 0 0
1 26 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 41 yes 100.0 100.0 0.620 0.620 0.000 8 0 no 0.000 0 0
1 29 ASP QB 58 no 95.0 0.0 0.000 0.231 0.231 6 0 no 0.412 0 0
1 35 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QD 57 no 85.0 99.4 0.006 0.006 0.000 6 0 no 0.340 0 0
1 37 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 GLN QE 4 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.023 0 0
1 38 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 39 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 CYS QB 88 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 51 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 54 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 57 GLU QG 87 yes 100.0 100.0 0.743 0.743 0.000 4 0 no 0.013 0 0
1 58 PHE QB 86 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.077 0 0
1 61 GLN QB 13 no 100.0 0.0 0.000 0.176 0.176 12 0 no 0.451 0 0
1 61 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 61 GLN QG 3 no 100.0 0.0 0.000 0.035 0.035 18 4 no 0.215 0 0
1 62 LEU QB 38 yes 100.0 100.0 0.739 0.739 0.000 8 0 no 0.000 0 0
1 65 PRO QB 56 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.043 0 0
1 65 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 67 ASN QB 17 yes 100.0 100.0 0.133 0.133 0.000 12 6 no 0.000 0 0
1 67 ASN QD 11 no 100.0 100.0 0.282 0.282 0.000 14 8 no 0.015 0 0
1 73 GLY QA 109 no 100.0 0.0 0.000 0.098 0.098 2 0 no 0.444 0 0
1 74 TRP QB 108 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.159 0 0
1 84 GLY QA 55 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.195 0 0
1 86 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 93 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLY QA 84 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.077 0 0
1 96 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 98 GLN QG 1 yes 100.0 89.3 0.333 0.373 0.040 20 6 no 0.026 0 0
1 100 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 100 ASN QD 8 no 80.0 100.0 3.139 3.139 0.000 14 0 no 0.026 0 0
1 104 GLN QE 59 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.301 0 0
1 104 GLN QG 28 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.301 0 0
1 105 ASN QB 82 no 0.0 0.0 0.000 0.018 0.018 4 0 no 0.146 0 0
1 106 GLY QA 2 yes 100.0 95.5 0.578 0.605 0.027 19 0 no 0.201 0 0
1 107 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 111 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 115 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 117 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 119 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 124 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 127 GLU QB 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.185 0 0
1 127 GLU QG 61 no 100.0 99.9 0.052 0.052 0.000 5 0 yes 1.013 1 1
1 128 GLY QA 105 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.162 0 0
1 129 GLY QA 77 yes 100.0 80.5 0.390 0.485 0.095 4 0 no 0.318 0 0
1 131 ASN QB 76 no 100.0 100.0 0.044 0.044 0.000 4 0 no 0.434 0 0
1 131 ASN QD 42 no 100.0 100.0 1.583 1.583 0.000 7 0 no 0.014 0 0
1 132 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 135 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 138 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 153 LYS QD 9 yes 100.0 99.8 0.218 0.219 0.000 14 4 no 0.036 0 0
1 153 LYS QE 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 156 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 162 LYS QD 60 yes 100.0 99.2 0.371 0.374 0.003 5 0 no 0.072 0 0
1 162 LYS QG 35 no 100.0 0.0 0.000 0.135 0.135 8 0 no 0.472 0 0
1 166 ASN QB 26 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.098 0 0
1 166 ASN QD 6 no 100.0 99.9 0.138 0.138 0.000 16 4 no 0.046 0 0
1 167 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 168 GLN QE 20 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.062 0 0
1 169 ASP QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 172 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 173 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 175 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 180 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 181 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 183 GLU QG 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.043 0 0
1 186 GLU QG 70 yes 100.0 100.0 0.392 0.392 0.000 4 0 no 0.012 0 0
1 189 LYS QE 45 no 95.0 100.0 0.077 0.077 0.000 6 0 no 0.811 0 2
1 193 SER QB 25 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 194 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.062 0 0
1 194 GLN QE 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.009 0 0
1 194 GLN QG 69 no 90.0 99.3 0.078 0.079 0.001 4 0 no 0.674 0 2
1 195 GLY QA 100 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.210 0 0
1 198 ILE QG 99 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 199 TYR QB 68 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.222 0 0
1 200 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 201 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 201 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 203 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 203 LYS QG 5 no 0.0 0.0 0.000 0.001 0.001 16 0 no 0.091 0 0
1 204 GLU QG 65 yes 95.0 98.4 0.798 0.810 0.013 4 0 no 0.111 0 0
1 206 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 206 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 209 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 210 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 210 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 213 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 217 GLY QA 32 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.102 0 0
1 218 LEU QB 31 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.082 0 0
1 222 ARG QG 18 no 10.0 1.2 0.000 0.001 0.001 11 3 no 0.060 0 0
1 223 MET QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 223 MET QG 19 no 100.0 0.0 0.000 0.059 0.059 10 0 no 0.273 0 0
1 226 GLY QA 12 no 10.0 0.1 0.000 0.027 0.027 13 3 no 0.152 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 10:48:11 PM GMT (wattos1)