NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632271 |
6e4h   |
30493 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e4h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_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 0.290
_Stereo_assign_list.Total_e_high_states 70.130
_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 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 5 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 8 PRO QB 59 no 100.0 99.8 1.031 1.033 0.003 12 3 no 0.219 0 0
1 8 PRO QD 67 no 100.0 99.7 0.678 0.680 0.002 11 2 no 0.196 0 0
1 8 PRO QG 79 no 100.0 99.9 1.127 1.128 0.001 9 0 no 0.074 0 0
1 9 LEU QD 2 no 100.0 99.6 2.676 2.687 0.012 42 10 no 0.169 0 0
1 10 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 TYR QB 110 no 100.0 100.0 0.201 0.201 0.000 6 0 no 0.000 0 0
1 13 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 14 LYS QB 28 no 100.0 99.3 0.189 0.190 0.001 18 6 no 0.086 0 0
1 14 LYS QE 50 no 85.0 98.6 0.301 0.306 0.004 14 6 no 0.166 0 0
1 14 LYS QG 43 no 80.0 100.0 1.056 1.056 0.000 15 5 no 0.052 0 0
1 15 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 15 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LYS QB 54 no 100.0 100.0 1.871 1.871 0.000 13 1 no 0.000 0 0
1 16 LYS QG 38 no 100.0 100.0 1.473 1.473 0.000 16 0 no 0.000 0 0
1 17 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 LEU QD 22 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.053 0 0
1 18 LYS QG 31 no 100.0 100.0 2.673 2.673 0.000 17 3 no 0.000 0 0
1 19 GLU QB 58 no 100.0 100.0 0.756 0.756 0.000 12 3 no 0.000 0 0
1 19 GLU QG 39 no 100.0 99.8 1.298 1.300 0.002 16 5 no 0.141 0 0
1 20 LYS QB 29 no 10.0 30.5 0.001 0.004 0.003 17 2 no 0.141 0 0
1 20 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QG 16 no 100.0 99.6 3.365 3.378 0.012 21 2 no 0.156 0 0
1 21 LEU QB 18 no 70.0 100.0 0.015 0.015 0.000 21 7 no 0.000 0 0
1 21 LEU QD 4 no 100.0 0.0 0.000 0.011 0.011 38 14 no 0.156 0 0
1 24 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QD 8 no 100.0 0.0 0.000 0.007 0.007 28 6 no 0.159 0 0
1 25 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 LYS QB 45 no 100.0 100.0 1.035 1.035 0.000 14 0 no 0.000 0 0
1 26 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 GLU QG 6 no 100.0 99.9 1.675 1.676 0.001 28 4 no 0.087 0 0
1 28 TYR QB 48 no 95.0 100.0 0.003 0.003 0.000 14 4 no 0.000 0 0
1 30 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 LEU QB 12 no 100.0 100.0 0.614 0.614 0.000 25 11 no 0.000 0 0
1 32 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.003 0 0
1 34 ARG QD 20 no 100.0 98.8 1.881 1.905 0.024 20 4 no 0.210 0 0
1 34 ARG QG 64 no 100.0 100.0 0.272 0.272 0.000 11 0 no 0.000 0 0
1 35 LEU QB 35 no 100.0 100.0 2.307 2.307 0.000 17 5 no 0.000 0 0
1 35 LEU QD 41 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.089 0 0
1 36 GLN QB 33 no 100.0 100.0 0.255 0.255 0.000 17 4 no 0.000 0 0
1 36 GLN QE 14 no 95.0 98.5 0.045 0.046 0.001 23 11 no 0.089 0 0
1 36 GLN QG 10 no 100.0 100.0 0.110 0.110 0.000 25 8 no 0.000 0 0
1 37 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 39 LYS QG 26 no 95.0 100.0 0.129 0.129 0.000 18 1 no 0.000 0 0
1 40 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QG 105 no 100.0 100.0 0.953 0.953 0.000 6 0 no 0.000 0 0
1 46 ASN QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ASN QD 104 no 65.0 98.2 0.644 0.656 0.012 6 0 no 0.323 0 0
1 48 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ILE QG 52 no 100.0 99.9 1.375 1.376 0.001 13 0 no 0.095 0 0
1 52 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 55 VAL QG 62 no 100.0 0.0 0.000 0.008 0.008 12 8 no 0.193 0 0
1 56 PRO QB 96 no 100.0 98.1 0.368 0.375 0.007 7 2 no 0.193 0 0
1 56 PRO QD 69 no 90.0 98.6 0.066 0.067 0.001 11 4 no 0.126 0 0
1 56 PRO QG 117 no 70.0 98.6 0.191 0.194 0.003 6 2 no 0.167 0 0
1 57 GLN QB 116 no 100.0 0.0 0.000 0.010 0.010 6 2 no 0.229 0 0
1 57 GLN QE 133 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.131 0 0
1 58 PRO QB 132 no 95.0 98.0 0.188 0.192 0.004 4 0 no 0.191 0 0
1 58 PRO QD 56 no 100.0 98.4 0.791 0.804 0.013 12 2 no 0.229 0 0
1 58 PRO QG 121 no 100.0 99.8 1.901 1.905 0.004 5 0 no 0.250 0 0
1 59 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 62 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 3 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 4 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 4 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 5 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.058 0 0
2 8 PRO QB 57 no 100.0 99.6 1.158 1.163 0.005 12 3 no 0.180 0 0
2 8 PRO QD 66 no 100.0 99.8 0.927 0.929 0.002 11 2 no 0.159 0 0
2 8 PRO QG 78 no 100.0 99.7 1.026 1.030 0.003 9 0 no 0.195 0 0
2 9 LEU QD 1 no 100.0 99.6 2.836 2.846 0.010 42 10 no 0.156 0 0
2 10 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 TYR QB 102 no 100.0 100.0 0.187 0.187 0.000 6 0 no 0.000 0 0
2 13 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 13 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 14 LYS QB 27 no 100.0 99.6 0.186 0.187 0.001 18 6 no 0.061 0 0
2 14 LYS QE 49 no 90.0 98.5 0.298 0.302 0.005 14 6 no 0.167 0 0
2 14 LYS QG 42 no 80.0 100.0 1.044 1.045 0.000 15 5 no 0.064 0 0
2 15 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
2 15 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 16 LYS QB 53 no 100.0 100.0 1.841 1.841 0.000 13 1 no 0.000 0 0
2 16 LYS QG 37 no 100.0 100.0 1.462 1.462 0.000 16 0 no 0.000 0 0
2 17 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 17 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.115 0 0
2 18 LYS QD 80 no 100.0 100.0 1.158 1.158 0.000 9 4 no 0.000 0 0
2 18 LYS QG 32 no 100.0 100.0 2.795 2.795 0.000 17 4 no 0.000 0 0
2 19 GLU QB 60 no 100.0 100.0 0.762 0.762 0.000 12 5 no 0.000 0 0
2 19 GLU QG 36 no 100.0 100.0 1.320 1.320 0.000 17 6 no 0.011 0 0
2 20 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 20 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 20 LYS QG 15 no 100.0 99.6 3.368 3.380 0.012 21 2 no 0.145 0 0
2 21 LEU QB 17 no 55.0 100.0 0.015 0.015 0.000 21 7 no 0.000 0 0
2 21 LEU QD 3 no 100.0 0.0 0.000 0.011 0.011 38 14 no 0.145 0 0
2 24 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 24 LEU QD 7 no 100.0 0.0 0.000 0.007 0.007 28 6 no 0.156 0 0
2 25 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 26 LYS QB 44 no 100.0 100.0 1.030 1.030 0.000 14 0 no 0.000 0 0
2 26 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 27 GLU QG 5 no 100.0 100.0 1.668 1.668 0.001 28 4 no 0.073 0 0
2 28 TYR QB 47 no 95.0 100.0 0.003 0.003 0.000 14 4 no 0.001 0 0
2 30 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 30 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 32 LEU QB 11 no 100.0 100.0 0.625 0.625 0.000 25 11 no 0.000 0 0
2 32 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.016 0 0
2 34 ARG QD 19 no 100.0 98.9 1.885 1.907 0.022 20 4 no 0.179 0 0
2 34 ARG QG 63 no 100.0 100.0 0.278 0.278 0.000 11 0 no 0.000 0 0
2 35 LEU QB 34 no 100.0 100.0 2.298 2.298 0.000 17 5 no 0.000 0 0
2 35 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.078 0 0
2 36 GLN QB 30 no 100.0 100.0 0.260 0.260 0.000 17 3 no 0.000 0 0
2 36 GLN QE 13 no 95.0 99.2 0.047 0.047 0.000 23 11 no 0.078 0 0
2 36 GLN QG 9 no 100.0 100.0 0.108 0.108 0.000 25 8 no 0.000 0 0
2 37 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 39 LYS QG 25 no 95.0 100.0 0.125 0.125 0.000 18 1 no 0.000 0 0
2 40 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 42 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 43 LYS QB 77 no 20.0 100.0 0.028 0.028 0.000 9 0 no 0.000 0 0
2 43 LYS QG 97 no 100.0 100.0 0.915 0.915 0.000 6 0 no 0.000 0 0
2 46 ASN QB 65 no 70.0 97.5 0.347 0.356 0.009 11 2 no 0.360 0 0
2 46 ASN QD 89 no 75.0 99.6 0.621 0.624 0.002 8 2 no 0.204 0 0
2 48 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 51 ILE QG 51 no 100.0 99.9 1.280 1.281 0.001 13 0 no 0.090 0 0
2 52 GLU QB 125 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
2 55 VAL QG 61 no 100.0 0.0 0.000 0.011 0.011 12 8 no 0.227 0 0
2 56 PRO QB 95 no 100.0 97.4 0.315 0.323 0.008 7 2 no 0.227 0 0
2 56 PRO QD 68 no 85.0 94.0 0.052 0.055 0.003 11 4 no 0.211 0 0
2 56 PRO QG 113 no 75.0 98.3 0.125 0.127 0.002 6 2 no 0.155 0 0
2 57 GLN QB 112 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.180 0 0
2 57 GLN QE 124 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.177 0 0
2 58 PRO QB 123 no 100.0 96.6 0.277 0.287 0.010 4 0 no 0.200 0 0
2 58 PRO QD 55 no 100.0 99.7 1.232 1.236 0.004 12 2 no 0.180 0 0
2 58 PRO QG 120 no 100.0 99.7 2.420 2.428 0.008 5 0 no 0.340 0 0
2 59 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 61 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 61 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
2 62 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 12:45:56 AM GMT (wattos1)