NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
596872 |
2mti   |
19282 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mti
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_Stereo_assign_list.Swap_count 60
_Stereo_assign_list.Swap_percentage 36.8
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 24.419
_Stereo_assign_list.Total_e_high_states 270.149
_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 LEU QB 79 no 20.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 4 LEU QD 67 no 100.0 99.9 8.169 8.177 0.009 10 1 no 0.141 0 0
1 5 GLU QB 103 no 70.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 6 CYS QB 27 yes 100.0 99.2 0.323 0.326 0.003 14 9 no 0.142 0 0
1 7 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 7 PRO QD 26 yes 100.0 97.9 0.588 0.601 0.013 14 9 no 0.145 0 0
1 7 PRO QG 39 no 50.0 37.2 0.164 0.440 0.276 13 8 no 0.701 0 2
1 8 GLN QB 119 yes 100.0 100.0 1.004 1.004 0.000 6 0 no 0.000 0 0
1 8 GLN QE 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 118 yes 100.0 99.9 0.107 0.107 0.000 6 0 no 0.032 0 0
1 10 TRP QB 64 no 30.0 100.0 0.001 0.001 0.000 11 5 no 0.000 0 0
1 11 LEU QD 31 no 100.0 100.0 8.518 8.523 0.004 13 2 no 0.110 0 0
1 13 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 14 ARG QG 84 no 90.0 93.1 0.002 0.003 0.000 8 0 no 0.164 0 0
1 15 ASP QB 122 yes 100.0 97.1 1.756 1.808 0.052 6 2 no 0.091 0 0
1 16 LYS QB 63 yes 100.0 94.6 3.015 3.186 0.171 11 5 no 0.062 0 0
1 16 LYS QD 139 yes 100.0 99.8 0.561 0.562 0.001 5 4 no 0.074 0 0
1 16 LYS QE 149 yes 90.0 99.4 0.969 0.975 0.006 4 4 no 0.128 0 0
1 16 LYS QG 95 yes 100.0 88.0 5.608 6.376 0.768 8 3 no 0.057 0 0
1 17 CYS QB 49 no 40.0 78.0 0.241 0.308 0.068 12 4 no 0.624 0 2
1 18 PHE QB 14 no 70.0 88.7 0.014 0.016 0.002 16 3 no 0.177 0 0
1 19 HIS QB 72 no 30.0 31.4 0.002 0.006 0.004 10 2 no 0.185 0 0
1 20 VAL QG 7 no 100.0 100.0 14.292 14.294 0.001 21 3 no 0.051 0 0
1 21 SER QB 48 yes 100.0 100.0 1.113 1.113 0.000 12 3 no 0.000 0 0
1 22 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 22 GLN QE 154 no 100.0 99.4 2.943 2.962 0.019 3 2 no 0.154 0 0
1 22 GLN QG 138 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 23 VAL QG 47 no 100.0 100.0 6.118 6.119 0.001 12 3 no 0.045 0 0
1 24 SER QB 21 yes 100.0 24.2 1.151 4.759 3.608 14 2 no 0.077 0 0
1 25 ASN QB 25 yes 100.0 99.8 2.835 2.841 0.006 14 4 no 0.118 0 0
1 25 ASN QD 38 no 80.0 8.5 0.014 0.160 0.146 13 7 no 0.057 0 0
1 27 TRP QB 77 no 100.0 100.0 1.432 1.432 0.000 9 1 no 0.000 0 0
1 28 GLU QB 92 yes 100.0 94.9 0.139 0.147 0.007 8 1 no 0.108 0 0
1 28 GLU QG 137 yes 100.0 100.0 0.811 0.811 0.000 5 2 no 0.000 0 0
1 29 GLU QG 71 yes 100.0 97.8 0.151 0.154 0.003 10 2 no 0.099 0 0
1 30 GLY QA 60 no 100.0 100.0 0.005 0.005 0.000 11 4 no 0.000 0 0
1 31 LEU QB 35 no 20.0 100.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 31 LEU QD 70 no 100.0 99.9 1.310 1.310 0.001 10 2 no 0.054 0 0
1 32 VAL QG 105 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.037 0 0
1 33 ASP QB 66 no 20.0 100.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 34 CYS QB 29 no 90.0 68.3 0.011 0.016 0.005 13 0 no 0.181 0 0
1 35 ASP QB 104 yes 100.0 100.0 1.631 1.631 0.000 7 1 no 0.037 0 0
1 36 GLY QA 117 yes 100.0 99.9 0.204 0.205 0.000 6 0 no 0.023 0 0
1 37 LYS QB 12 no 30.0 62.1 0.002 0.003 0.001 18 7 no 0.000 0 0
1 37 LYS QD 36 yes 100.0 99.9 1.333 1.334 0.001 13 4 no 0.066 0 0
1 37 LYS QG 109 no 100.0 100.0 0.002 0.002 0.000 7 3 no 0.130 0 0
1 38 GLY QA 160 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 37 yes 100.0 99.9 0.149 0.149 0.000 13 6 no 0.037 0 0
1 41 LEU QD 1 no 100.0 100.0 10.825 10.825 0.000 38 11 no 0.032 0 0
1 42 MET QB 16 yes 100.0 99.9 0.581 0.581 0.000 15 2 no 0.044 0 0
1 42 MET QG 11 yes 100.0 99.6 0.477 0.479 0.002 18 4 no 0.080 0 0
1 43 LEU QB 93 no 100.0 100.0 0.048 0.048 0.000 8 3 no 0.415 0 0
1 43 LEU QD 4 no 100.0 98.3 16.905 17.204 0.299 24 8 no 0.228 0 0
1 44 ILE QG 65 no 90.0 100.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 45 GLN QB 91 yes 100.0 100.0 0.237 0.237 0.000 8 1 no 0.000 0 0
1 45 GLN QG 135 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 47 GLN QE 136 no 40.0 91.1 0.068 0.075 0.007 5 2 no 0.166 0 0
1 48 GLU QG 116 no 20.0 69.8 0.004 0.006 0.002 6 0 no 0.105 0 0
1 49 GLU QB 54 yes 90.0 98.4 0.235 0.239 0.004 11 1 no 0.147 0 0
1 49 GLU QG 90 yes 90.0 99.2 0.870 0.876 0.007 8 1 no 0.170 0 0
1 50 LEU QB 57 yes 100.0 99.9 3.534 3.535 0.002 11 2 no 0.058 0 0
1 50 LEU QD 56 no 100.0 100.0 19.468 19.471 0.003 11 2 no 0.091 0 0
1 51 ARG QD 115 no 70.0 88.2 0.067 0.076 0.009 6 0 no 0.553 0 1
1 51 ARG QG 144 yes 90.0 94.9 0.246 0.260 0.013 4 0 no 0.272 0 0
1 52 PHE QB 53 yes 100.0 100.0 0.341 0.341 0.000 11 1 no 0.000 0 0
1 53 LEU QB 9 yes 100.0 35.9 2.196 6.123 3.927 21 8 no 0.103 0 0
1 53 LEU QD 3 no 100.0 91.7 13.596 14.830 1.234 26 10 no 0.091 0 0
1 54 LEU QB 69 no 100.0 100.0 0.002 0.002 0.000 10 2 no 0.000 0 0
1 54 LEU QD 13 no 100.0 98.0 15.939 16.271 0.332 17 5 no 0.102 0 0
1 55 ASP QB 102 yes 100.0 99.6 0.182 0.183 0.001 7 0 no 0.044 0 0
1 57 ILE QG 55 yes 100.0 100.0 0.308 0.308 0.000 11 2 no 0.000 0 0
1 58 LYS QG 146 yes 100.0 95.4 0.884 0.927 0.043 4 1 no 0.656 0 1
1 59 GLU QB 50 no 100.0 99.6 0.031 0.031 0.000 12 5 no 0.233 0 0
1 59 GLU QG 108 no 50.0 3.0 0.014 0.447 0.433 7 3 no 0.656 0 1
1 60 LYS QB 130 no 100.0 99.6 0.043 0.044 0.000 5 0 no 0.483 0 0
1 61 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 62 ASN QD 97 no 100.0 97.4 0.215 0.221 0.006 8 5 no 0.101 0 0
1 63 SER QB 159 yes 100.0 99.8 0.256 0.257 0.000 2 0 no 0.064 0 0
1 64 PHE QB 10 yes 100.0 100.0 0.813 0.813 0.000 19 4 no 0.000 0 0
1 65 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 ILE QG 89 yes 100.0 99.9 1.433 1.434 0.001 8 1 no 0.059 0 0
1 67 GLY QA 17 no 100.0 84.9 0.069 0.081 0.012 15 5 no 0.228 0 0
1 68 LEU QB 58 yes 100.0 100.0 0.124 0.124 0.000 11 3 no 0.000 0 0
1 68 LEU QD 2 no 100.0 100.0 12.613 12.614 0.001 29 11 no 0.082 0 0
1 69 ARG QB 88 yes 100.0 99.9 3.279 3.282 0.004 8 1 no 0.094 0 0
1 69 ARG QD 87 yes 100.0 100.0 0.104 0.104 0.000 8 1 no 0.000 0 0
1 70 TYR QB 44 no 70.0 4.1 0.022 0.527 0.505 12 2 yes 1.091 2 5
1 72 LEU QB 86 no 100.0 86.8 0.004 0.004 0.001 8 1 no 0.139 0 0
1 72 LEU QD 24 no 100.0 51.0 0.981 1.923 0.942 14 4 yes 1.397 5 5
1 73 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 73 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 74 ASP QB 134 yes 90.0 64.4 3.494 5.426 1.932 5 1 no 0.050 0 0
1 75 MET QB 121 no 100.0 93.7 0.005 0.006 0.000 6 2 no 0.171 0 0
1 75 MET QG 96 no 70.0 97.7 0.916 0.938 0.022 8 5 no 0.224 0 0
1 76 ASN QB 153 yes 100.0 100.0 1.934 1.934 0.000 3 2 no 0.050 0 0
1 76 ASN QD 145 no 100.0 100.0 1.968 1.968 0.000 4 1 no 0.050 0 0
1 77 TRP QB 34 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 78 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 LYS QG 101 yes 80.0 99.8 1.312 1.316 0.003 7 0 no 0.104 0 0
1 79 TRP QB 43 no 40.0 10.1 0.001 0.007 0.007 12 2 no 0.144 0 0
1 80 ILE QG 28 yes 100.0 99.4 1.275 1.282 0.007 13 0 no 0.117 0 0
1 81 ASN QB 81 yes 100.0 100.0 0.949 0.949 0.000 9 5 no 0.000 0 0
1 81 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 82 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 SER QB 120 yes 100.0 98.6 1.664 1.687 0.023 6 1 no 0.167 0 0
1 85 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 85 LEU QD 5 no 100.0 99.8 8.777 8.791 0.014 23 10 no 0.219 0 0
1 86 ASN QB 52 no 60.0 61.6 0.008 0.012 0.005 12 7 no 0.219 0 0
1 86 ASN QD 98 no 30.0 98.5 0.010 0.010 0.000 8 6 no 0.030 0 0
1 87 SER QB 142 yes 100.0 100.0 0.578 0.578 0.000 4 0 no 0.001 0 0
1 89 VAL QG 8 no 100.0 99.8 8.770 8.784 0.014 21 7 no 0.236 0 0
1 90 LEU QB 76 no 100.0 100.0 0.006 0.006 0.000 9 1 no 0.236 0 0
1 91 LYS QG 148 yes 100.0 100.0 2.183 2.184 0.001 4 2 no 0.070 0 0
1 92 ILE QG 20 yes 100.0 46.2 1.503 3.255 1.751 14 1 no 0.126 0 0
1 94 GLY QA 141 yes 100.0 99.8 0.756 0.757 0.001 4 0 no 0.045 0 0
1 95 ASP QB 113 no 80.0 93.8 0.083 0.089 0.005 6 0 no 0.390 0 0
1 97 GLU QB 133 no 10.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 97 GLU QG 132 yes 80.0 99.7 0.610 0.612 0.002 5 1 no 0.092 0 0
1 98 ASN QB 106 no 30.0 100.0 0.002 0.002 0.000 7 2 no 0.000 0 0
1 98 ASN QD 147 no 90.0 91.6 0.000 0.000 0.000 4 2 no 0.057 0 0
1 99 ASP QB 152 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 100 SER QB 46 no 40.0 42.6 0.285 0.670 0.384 12 3 no 0.915 0 2
1 101 CYS QB 41 yes 100.0 97.8 0.256 0.262 0.006 12 0 no 0.102 0 0
1 104 ILE QG 45 yes 100.0 97.8 7.576 7.744 0.168 12 3 no 0.013 0 0
1 105 SER QB 100 no 100.0 99.8 0.040 0.040 0.000 7 0 no 0.432 0 0
1 106 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 107 ASP QB 78 yes 90.0 99.8 0.723 0.725 0.001 9 2 no 0.083 0 0
1 108 LYS QG 40 yes 100.0 99.0 0.519 0.524 0.005 12 0 no 0.168 0 0
1 109 VAL QG 33 no 100.0 72.7 5.962 8.206 2.244 13 3 no 0.113 0 0
1 111 PHE QB 75 no 100.0 100.0 0.038 0.038 0.000 9 1 no 0.406 0 0
1 112 GLU QB 85 no 60.0 99.6 0.909 0.913 0.004 8 1 yes 1.796 3 3
1 112 GLU QG 123 no 80.0 93.2 0.004 0.004 0.000 6 3 no 0.200 0 0
1 113 SER QB 82 yes 100.0 100.0 0.509 0.509 0.000 8 0 no 0.000 0 0
1 114 CYS QB 128 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 115 ASN QB 59 no 40.0 15.8 0.000 0.003 0.002 11 4 no 0.093 0 0
1 115 ASN QD 124 no 70.0 23.3 0.002 0.007 0.006 6 4 no 0.137 0 0
1 116 SER QB 151 no 100.0 98.9 0.002 0.002 0.000 3 0 no 0.015 0 0
1 118 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 118 ASN QD 111 no 30.0 99.4 0.004 0.005 0.000 7 5 no 0.016 0 0
1 119 ARG QB 68 no 100.0 100.0 0.015 0.015 0.000 10 2 no 0.000 0 0
1 119 ARG QD 15 no 100.0 97.9 0.092 0.094 0.002 16 6 no 0.325 0 0
1 119 ARG QG 51 yes 100.0 100.0 3.605 3.605 0.000 12 6 no 0.034 0 0
1 120 TRP QB 23 no 100.0 44.6 0.895 2.008 1.113 14 3 no 0.000 0 0
1 121 ILE QG 22 no 90.0 84.2 0.001 0.002 0.000 14 3 no 0.031 0 0
1 122 CYS QB 30 no 10.0 100.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 123 GLN QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 GLN QE 19 no 90.0 22.0 1.011 4.592 3.580 15 13 no 0.415 0 0
1 123 GLN QG 73 yes 100.0 100.0 2.258 2.258 0.000 10 3 no 0.040 0 0
1 124 LYS QB 62 no 100.0 100.0 0.068 0.068 0.000 11 5 no 0.624 0 2
1 124 LYS QD 80 yes 80.0 77.4 0.368 0.476 0.107 9 5 no 0.701 0 2
1 124 LYS QG 150 no 50.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 125 GLU QB 99 no 50.0 88.9 0.008 0.009 0.001 7 0 no 0.228 0 0
1 125 GLU QG 107 yes 100.0 100.0 1.885 1.885 0.000 7 3 no 0.052 0 0
1 126 LEU QB 42 no 50.0 98.5 0.560 0.569 0.009 12 1 yes 1.461 1 6
1 126 LEU QD 6 no 100.0 99.4 4.120 4.146 0.026 22 3 no 0.208 0 0
1 127 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 128 HIS QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LEU QD 163 no 90.0 99.9 1.734 1.736 0.002 1 0 no 0.111 0 0
1 133 ASN QB 162 yes 100.0 98.9 0.119 0.121 0.001 1 0 no 0.089 0 0
1 135 VAL QG 126 no 80.0 100.0 0.915 0.915 0.000 5 0 no 0.018 0 0
1 136 GLY QA 156 yes 100.0 100.0 0.548 0.548 0.000 2 0 no 0.010 0 0
1 137 TYR QB 155 yes 80.0 99.7 0.191 0.191 0.001 2 0 no 0.065 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 13, 2024 8:50:28 PM GMT (wattos1)