NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654411 |
7cfv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7cfv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.637
_Stereo_assign_list.Total_e_high_states 185.706
_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 3 LEU QB 38 no 100.0 99.7 4.375 4.389 0.014 9 1 no 0.207 0 0
1 3 LEU QD 3 no 100.0 99.9 4.929 4.933 0.004 20 2 no 0.116 0 0
1 6 ASP QB 60 no 80.0 98.9 1.357 1.372 0.015 7 0 no 0.233 0 0
1 8 LEU QB 59 no 100.0 99.8 3.337 3.344 0.007 7 0 no 0.185 0 0
1 8 LEU QD 71 no 93.3 100.0 0.626 0.626 0.000 7 2 no 0.046 0 0
1 9 ILE QG 65 no 100.0 100.0 5.333 5.334 0.002 7 1 no 0.056 0 0
1 10 LEU QB 88 no 93.3 49.3 0.001 0.002 0.001 6 1 no 0.144 0 0
1 10 LEU QD 70 no 100.0 100.0 0.490 0.490 0.000 7 2 no 0.000 0 0
1 11 SER QB 9 no 100.0 98.9 2.430 2.456 0.026 14 2 no 0.196 0 0
1 12 ASP QB 58 no 100.0 98.3 1.429 1.454 0.025 7 0 no 0.206 0 0
1 13 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QD 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 LEU QB 84 no 86.7 99.6 0.508 0.510 0.002 6 0 no 0.088 0 0
1 16 LEU QD 126 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 17 ARG QB 46 no 80.0 98.7 0.153 0.156 0.002 8 0 no 0.110 0 0
1 17 ARG QD 152 no 6.7 100.0 0.017 0.017 0.000 2 0 no 0.000 0 0
1 18 ILE QG 45 no 93.3 98.5 0.423 0.429 0.006 8 0 no 0.240 0 0
1 19 ASP QB 32 no 100.0 99.4 3.116 3.136 0.020 10 4 no 0.158 0 0
1 20 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 PRO QB 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 PRO QD 141 no 20.0 100.0 0.015 0.015 0.000 3 1 no 0.000 0 0
1 23 LEU QB 121 no 26.7 75.4 0.005 0.007 0.002 4 0 no 0.080 0 0
1 23 LEU QD 24 no 20.0 99.5 0.065 0.066 0.000 11 3 no 0.054 0 0
1 24 GLN QB 64 no 20.0 92.0 0.004 0.004 0.000 7 1 no 0.036 0 0
1 24 GLN QE 114 no 86.7 97.4 0.636 0.653 0.017 5 3 no 0.255 0 0
1 24 GLN QG 76 no 66.7 98.0 0.332 0.339 0.007 7 3 no 0.153 0 0
1 25 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 CYS QB 44 no 100.0 99.0 1.322 1.336 0.014 8 0 no 0.155 0 0
1 28 VAL QG 14 no 53.3 89.5 0.089 0.100 0.010 13 5 no 0.190 0 0
1 29 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 29 LEU QD 8 no 100.0 100.0 0.612 0.612 0.000 15 8 no 0.000 0 0
1 30 SER QB 140 no 33.3 95.5 0.045 0.047 0.002 3 1 no 0.119 0 0
1 31 TYR QB 125 no 100.0 100.0 0.016 0.016 0.000 4 1 no 0.263 0 0
1 32 ASN QB 12 no 100.0 99.9 1.929 1.930 0.002 13 1 no 0.142 0 0
1 32 ASN QD 108 no 100.0 99.8 4.425 4.432 0.007 5 1 no 0.188 0 0
1 33 GLU QB 83 no 73.3 100.0 0.097 0.097 0.000 6 0 no 0.000 0 0
1 34 SER QB 54 no 0.0 0.0 0.000 0.010 0.010 8 2 no 0.127 0 0
1 36 GLN QB 133 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 36 GLN QE 151 no 53.3 100.0 1.151 1.151 0.000 2 0 no 0.026 0 0
1 37 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 GLU QB 150 no 53.3 94.2 0.059 0.063 0.004 2 0 no 0.233 0 0
1 40 TRP QB 81 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.102 0 0
1 41 GLN QB 20 no 80.0 87.1 0.148 0.170 0.022 11 2 no 0.387 0 0
1 42 GLN QB 69 no 93.3 99.2 0.704 0.709 0.006 7 2 no 0.288 0 0
1 42 GLN QE 63 no 100.0 98.8 2.249 2.275 0.027 7 1 no 0.256 0 0
1 42 GLN QG 90 no 66.7 99.2 0.293 0.296 0.002 6 3 no 0.151 0 0
1 43 VAL QG 11 no 100.0 94.5 2.898 3.067 0.168 13 1 no 0.744 0 1
1 44 LEU QD 53 no 73.3 91.4 1.054 1.153 0.099 8 2 no 0.429 0 0
1 45 ARG QB 111 no 80.0 94.5 1.241 1.314 0.072 5 2 no 0.429 0 0
1 46 TRP QB 132 no 40.0 10.6 0.001 0.007 0.006 3 0 no 0.280 0 0
1 47 LEU QB 124 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.104 0 0
1 47 LEU QD 25 no 46.7 67.1 0.095 0.141 0.046 11 4 no 0.412 0 0
1 48 ASP QB 68 no 40.0 97.3 0.166 0.170 0.005 7 2 no 0.191 0 0
1 49 GLN QB 128 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.108 0 0
1 49 GLN QE 158 no 40.0 98.5 0.703 0.714 0.011 1 0 no 0.277 0 0
1 50 GLY QA 62 no 53.3 89.1 0.069 0.078 0.009 7 1 no 0.216 0 0
1 52 ARG QB 31 no 26.7 96.6 0.283 0.293 0.010 10 4 no 0.302 0 0
1 52 ARG QD 154 no 26.7 98.3 0.256 0.261 0.005 2 1 no 0.203 0 0
1 52 ARG QG 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 GLU QB 149 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.081 0 0
1 53 GLU QG 107 no 33.3 96.5 0.239 0.248 0.009 5 1 no 0.307 0 0
1 55 TRP QB 131 no 60.0 70.5 0.056 0.079 0.023 3 0 no 0.238 0 0
1 56 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 56 LYS QG 30 no 100.0 98.8 3.772 3.818 0.045 10 4 no 0.288 0 0
1 57 ILE QG 106 no 33.3 99.6 0.206 0.207 0.001 5 1 no 0.116 0 0
1 58 LYS QB 26 no 100.0 97.0 2.001 2.063 0.063 11 5 no 0.288 0 0
1 58 LYS QG 127 no 6.7 99.5 0.017 0.017 0.000 4 2 no 0.026 0 0
1 60 PHE QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 61 GLN QE 139 no 100.0 100.0 2.403 2.403 0.000 3 1 no 0.026 0 0
1 61 GLN QG 57 no 100.0 99.7 3.141 3.151 0.010 8 4 no 0.140 0 0
1 63 GLU QB 50 no 100.0 99.8 0.854 0.856 0.002 8 1 no 0.128 0 0
1 63 GLU QG 56 no 100.0 99.4 3.015 3.035 0.020 8 4 no 0.287 0 0
1 64 ILE QG 130 no 60.0 97.4 0.070 0.072 0.002 3 0 no 0.101 0 0
1 65 LYS QB 61 no 100.0 98.6 2.049 2.078 0.029 7 1 no 0.273 0 0
1 65 LYS QD 104 no 66.7 99.8 0.145 0.145 0.000 5 1 no 0.044 0 0
1 66 CYS QB 43 no 100.0 100.0 0.007 0.007 0.000 8 0 no 0.145 0 0
1 68 GLY QA 99 no 100.0 98.0 0.855 0.872 0.017 5 0 no 0.240 0 0
1 69 ASN QB 138 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 69 ASN QD 153 no 33.3 96.0 0.107 0.112 0.004 2 1 no 0.160 0 0
1 71 LEU QB 67 no 100.0 99.1 1.188 1.199 0.011 7 2 no 0.191 0 0
1 71 LEU QD 33 no 86.7 100.0 0.475 0.475 0.000 10 5 no 0.000 0 0
1 72 ILE QG 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 ARG QB 113 no 73.3 71.1 0.039 0.054 0.016 5 3 no 0.263 0 0
1 73 ARG QD 49 no 100.0 97.1 0.236 0.243 0.007 8 1 no 0.198 0 0
1 73 ARG QG 119 no 93.3 99.5 2.436 2.449 0.013 4 0 no 0.162 0 0
1 75 ASP QB 87 no 73.3 98.4 0.151 0.153 0.002 6 1 no 0.153 0 0
1 76 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 GLY QA 80 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.092 0 0
1 78 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 79 ILE QG 19 no 66.7 95.8 0.084 0.088 0.004 11 0 no 0.103 0 0
1 80 LYS QB 37 no 80.0 99.0 0.171 0.173 0.002 9 1 no 0.120 0 0
1 83 ASN QB 16 no 100.0 99.8 3.015 3.019 0.005 12 2 no 0.117 0 0
1 83 ASN QD 145 no 100.0 99.8 0.908 0.910 0.002 3 2 no 0.120 0 0
1 84 ILE QG 27 no 100.0 100.0 0.442 0.442 0.000 10 0 no 0.000 0 0
1 86 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QD 77 no 100.0 99.6 3.352 3.365 0.013 7 4 no 0.155 0 0
1 87 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 88 MET QB 42 no 100.0 99.8 0.988 0.991 0.002 8 0 no 0.148 0 0
1 88 MET QG 36 no 93.3 98.5 0.689 0.700 0.011 9 1 no 0.136 0 0
1 91 LEU QB 79 no 100.0 99.8 1.233 1.236 0.002 6 0 no 0.071 0 0
1 91 LEU QD 18 no 100.0 100.0 0.954 0.954 0.000 12 3 no 0.000 0 0
1 92 SER QB 23 no 100.0 99.8 6.245 6.255 0.010 11 3 no 0.140 0 0
1 93 PRO QB 75 no 100.0 100.0 0.001 0.001 0.000 7 3 no 0.107 0 0
1 93 PRO QD 144 no 6.7 100.0 0.003 0.003 0.000 3 2 no 0.000 0 0
1 93 PRO QG 74 no 100.0 94.2 0.001 0.001 0.000 7 3 no 0.064 0 0
1 94 GLU QB 41 no 100.0 100.0 5.016 5.016 0.000 8 0 no 0.047 0 0
1 94 GLU QG 103 no 46.7 98.0 0.200 0.204 0.004 5 1 no 0.210 0 0
1 95 ILE QG 110 no 40.0 99.0 0.262 0.264 0.003 5 2 no 0.189 0 0
1 96 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 100 LYS QB 35 no 100.0 99.4 0.435 0.437 0.002 9 1 no 0.088 0 0
1 103 LEU QB 78 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.103 0 0
1 103 LEU QD 40 no 53.3 99.2 0.549 0.553 0.005 8 0 no 0.262 0 0
1 104 GLN QB 15 no 100.0 100.0 2.729 2.729 0.000 12 2 no 0.053 0 0
1 104 GLN QE 123 no 100.0 99.8 3.474 3.480 0.006 4 1 no 0.154 0 0
1 104 GLN QG 97 no 100.0 99.9 3.665 3.670 0.004 5 0 no 0.102 0 0
1 105 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 106 VAL QG 1 no 100.0 99.8 2.645 2.652 0.006 23 1 no 0.153 0 0
1 107 GLU QB 143 no 60.0 100.0 0.084 0.084 0.000 3 2 no 0.000 0 0
1 107 GLU QG 91 no 40.0 99.9 0.150 0.150 0.000 6 4 no 0.026 0 0
1 108 SER QB 73 no 100.0 98.2 1.868 1.902 0.034 7 3 no 0.211 0 0
1 109 ILE QG 28 no 86.7 99.6 3.734 3.749 0.015 10 1 no 0.201 0 0
1 110 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 111 LYS QD 117 no 80.0 99.6 1.296 1.302 0.006 4 0 no 0.218 0 0
1 111 LYS QG 95 no 53.3 49.2 0.008 0.017 0.009 5 0 no 0.228 0 0
1 112 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 112 LEU QD 34 no 100.0 100.0 2.992 2.993 0.001 9 1 no 0.109 0 0
1 113 GLY QA 86 yes 100.0 100.0 0.102 0.102 0.000 6 1 no 0.000 0 0
1 114 VAL QG 48 no 80.0 96.2 0.733 0.762 0.029 8 1 no 0.369 0 0
1 115 ASN QB 72 no 100.0 97.7 1.907 1.953 0.046 7 3 no 0.369 0 0
1 115 ASN QD 101 no 100.0 99.8 2.267 2.271 0.004 5 1 no 0.101 0 0
1 117 VAL QG 2 no 100.0 96.2 2.404 2.500 0.096 21 8 no 0.364 0 0
1 118 TYR QB 7 no 100.0 98.5 1.948 1.977 0.030 15 4 no 0.255 0 0
1 118 TYR QD 29 no 100.0 99.1 5.504 5.555 0.052 10 4 no 0.238 0 0
1 118 TYR QE 146 no 100.0 99.9 18.570 18.579 0.010 2 0 no 0.144 0 0
1 119 ASP QB 52 no 100.0 98.9 3.396 3.433 0.037 8 2 no 0.248 0 0
1 120 ILE QG 51 no 100.0 97.9 2.230 2.277 0.047 8 2 no 0.613 0 1
1 121 GLU QB 66 no 93.3 79.2 0.025 0.032 0.007 7 2 no 0.166 0 0
1 121 GLU QG 137 no 93.3 99.5 2.453 2.465 0.011 3 1 no 0.278 0 0
1 122 VAL QG 10 no 100.0 100.0 1.327 1.327 0.000 13 1 no 0.000 0 0
1 123 GLU QB 100 no 40.0 88.7 0.044 0.050 0.006 5 1 no 0.288 0 0
1 123 GLU QG 22 no 86.7 98.6 1.423 1.444 0.021 11 3 no 0.216 0 0
1 124 HIS QB 156 no 60.0 94.3 0.410 0.434 0.025 1 0 no 0.325 0 0
1 125 ASN QB 21 no 100.0 99.7 6.442 6.458 0.017 11 3 no 0.138 0 0
1 127 ASN QB 116 no 20.0 98.9 0.246 0.249 0.003 4 0 no 0.157 0 0
1 128 PHE QB 89 no 100.0 99.9 1.240 1.242 0.002 6 2 no 0.097 0 0
1 128 PHE QD 142 no 73.3 100.0 0.044 0.044 0.000 3 2 no 0.000 0 0
1 128 PHE QE 155 no 33.3 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 129 VAL QG 39 no 100.0 100.0 1.334 1.334 0.000 9 4 no 0.046 0 0
1 131 ASN QB 13 no 100.0 99.1 1.083 1.092 0.009 13 2 no 0.152 0 0
1 131 ASN QD 109 no 40.0 96.1 0.097 0.101 0.004 5 2 no 0.100 0 0
1 132 GLY QA 115 no 80.0 99.1 0.081 0.082 0.001 4 0 no 0.098 0 0
1 133 LEU QB 85 no 86.7 81.0 0.008 0.010 0.002 6 1 no 0.156 0 0
1 133 LEU QD 136 no 40.0 100.0 0.099 0.099 0.000 3 1 no 0.000 0 0
1 134 LEU QB 17 no 93.3 98.3 0.877 0.892 0.015 12 3 no 0.190 0 0
1 134 LEU QD 4 no 100.0 99.4 3.122 3.141 0.019 19 6 no 0.198 0 0
1 135 VAL QG 6 no 53.3 98.7 0.567 0.575 0.008 16 1 no 0.214 0 0
1 136 HIS QB 47 no 100.0 99.1 3.166 3.195 0.028 8 1 no 0.284 0 0
1 137 ASN QB 93 no 73.3 99.8 0.752 0.753 0.002 5 0 no 0.082 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 3:34:11 AM GMT (wattos1)