NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
635654 |
6iwj   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6iwj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 170
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.621
_Stereo_assign_list.Total_e_high_states 111.696
_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 23 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 SER QB 12 no 55.0 100.0 0.206 0.206 0.000 8 0 no 0.008 0 0
1 25 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 25 ARG QG 138 no 45.0 100.0 0.279 0.279 0.000 2 0 no 0.004 0 0
1 26 PHE QB 42 yes 95.0 97.1 0.849 0.874 0.025 6 0 no 0.506 0 1
1 27 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QG 104 no 80.0 70.9 0.112 0.157 0.046 3 1 no 0.684 0 1
1 28 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 VAL QG 170 no 50.0 93.7 0.641 0.685 0.043 1 1 no 0.684 0 1
1 30 ARG QB 41 no 100.0 100.0 0.005 0.005 0.000 6 0 no 0.186 0 0
1 30 ARG QG 96 no 5.0 100.0 0.006 0.006 0.000 3 0 no 0.000 0 0
1 31 VAL QG 46 no 100.0 100.0 4.060 4.060 0.000 6 1 no 0.019 0 0
1 32 VAL QG 106 no 100.0 99.9 4.794 4.798 0.004 3 2 no 0.283 0 0
1 33 GLN QB 51 no 80.0 100.0 0.775 0.776 0.000 5 0 no 0.043 0 0
1 33 GLN QG 82 no 90.0 100.0 1.070 1.070 0.000 4 3 no 0.037 0 0
1 38 TRP QB 166 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.004 0 0
1 39 ARG QB 40 no 75.0 97.6 0.120 0.123 0.003 6 0 no 0.242 0 0
1 39 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 40 VAL QG 26 no 45.0 61.3 0.325 0.531 0.205 7 3 yes 1.117 1 4
1 41 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 10 no 90.0 72.1 1.687 2.340 0.653 11 3 yes 0.682 0 27
1 43 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 LYS QG 135 no 50.0 98.5 0.425 0.432 0.006 2 0 no 0.356 0 0
1 46 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 46 GLU QG 14 no 45.0 100.0 0.181 0.181 0.000 8 2 no 0.025 0 0
1 48 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 49 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 50 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 80 no 100.0 100.0 0.738 0.738 0.000 4 2 no 0.020 0 0
1 53 VAL QG 165 no 90.0 78.2 0.033 0.043 0.009 1 0 no 0.584 0 1
1 55 VAL QG 45 no 55.0 9.1 0.040 0.444 0.404 6 1 yes 1.073 2 11
1 56 LYS QB 132 no 35.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 56 LYS QG 164 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 GLU QB 37 no 95.0 100.0 0.356 0.356 0.000 6 0 no 0.005 0 0
1 58 GLU QG 50 no 15.0 100.0 0.022 0.022 0.000 5 0 no 0.006 0 0
1 59 PHE QB 36 yes 100.0 100.0 0.477 0.477 0.000 6 0 no 0.000 0 0
1 59 PHE QD 169 no 95.0 60.5 6.372 10.531 4.160 1 1 yes 2.177 19 20
1 60 ASP QB 35 no 5.0 75.3 0.002 0.003 0.001 6 0 no 0.120 0 0
1 61 GLU QB 2 no 50.0 97.8 0.863 0.883 0.019 13 2 no 0.260 0 0
1 61 GLU QG 69 no 60.0 96.6 0.048 0.050 0.002 4 0 no 0.117 0 0
1 62 CYS QB 4 no 100.0 100.0 1.661 1.661 0.000 13 3 no 0.021 0 0
1 63 ARG QB 95 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.003 0 0
1 63 ARG QG 55 no 20.0 100.0 0.073 0.073 0.000 5 2 no 0.018 0 0
1 64 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 65 ILE QG 163 no 35.0 99.9 0.093 0.093 0.000 1 0 no 0.031 0 0
1 66 GLY QA 162 no 100.0 100.0 0.771 0.771 0.000 1 0 no 0.000 0 0
1 67 GLU QB 68 no 95.0 99.9 0.284 0.285 0.000 4 0 no 0.066 0 0
1 67 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 GLU QG 94 no 65.0 100.0 0.133 0.133 0.000 3 0 no 0.009 0 0
1 70 GLY QA 160 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.012 0 0
1 71 ILE QG 128 no 55.0 95.3 0.016 0.017 0.001 2 0 no 0.072 0 0
1 73 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 73 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QB 159 no 70.0 100.0 0.127 0.127 0.000 1 0 no 0.020 0 0
1 74 ARG QG 158 no 55.0 99.8 0.096 0.097 0.000 1 0 no 0.064 0 0
1 75 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 VAL QG 8 no 45.0 19.5 0.124 0.634 0.511 11 2 yes 1.383 8 10
1 77 LYS QB 22 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.095 0 0
1 77 LYS QD 140 no 85.0 50.1 4.179 8.339 4.160 2 1 yes 3.915 20 20
1 77 LYS QG 67 no 50.0 100.0 0.154 0.154 0.000 4 0 no 0.013 0 0
1 79 MET QB 21 no 100.0 100.0 0.138 0.138 0.000 7 0 no 0.000 0 0
1 79 MET QG 25 no 100.0 100.0 2.973 2.974 0.000 7 3 no 0.041 0 0
1 80 VAL QG 18 no 100.0 100.0 2.576 2.576 0.000 8 3 no 0.610 0 1
1 81 GLU QB 93 no 70.0 97.1 0.137 0.141 0.004 3 0 no 0.171 0 0
1 81 GLU QG 53 no 100.0 100.0 1.253 1.253 0.000 5 1 no 0.905 0 2
1 85 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 103 no 100.0 100.0 0.543 0.543 0.000 3 1 no 0.015 0 0
1 87 GLY QA 156 no 85.0 99.9 0.132 0.132 0.000 1 0 no 0.051 0 0
1 88 GLY QA 92 no 50.0 100.0 0.140 0.140 0.000 3 0 no 0.000 0 0
1 89 TRP QB 124 no 5.0 75.5 0.000 0.000 0.000 2 0 no 0.016 0 0
1 90 VAL QG 6 no 100.0 90.0 1.918 2.131 0.213 12 4 no 0.804 0 9
1 91 ASP QB 142 no 55.0 100.0 0.066 0.066 0.000 2 2 no 0.000 0 0
1 92 LEU QB 66 no 100.0 4.4 0.001 0.015 0.014 4 0 no 0.534 0 1
1 92 LEU QD 17 no 100.0 99.9 1.057 1.058 0.001 8 3 no 0.128 0 0
1 93 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 93 LYS QG 79 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.107 0 0
1 94 GLU QB 78 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 96 GLU QB 64 no 35.0 100.0 0.017 0.017 0.000 4 0 no 0.007 0 0
1 96 GLU QG 77 no 55.0 100.0 0.387 0.387 0.000 4 2 no 0.017 0 0
1 98 LYS QD 155 no 70.0 99.9 0.930 0.931 0.001 1 0 no 0.135 0 0
1 98 LYS QG 123 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.147 0 0
1 99 VAL QG 102 no 95.0 100.0 1.166 1.166 0.000 3 1 no 0.012 0 0
2 23 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.008 0 0
2 24 SER QB 11 no 50.0 100.0 0.213 0.213 0.000 8 0 no 0.005 0 0
2 25 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 25 ARG QG 122 no 60.0 100.0 0.346 0.346 0.000 2 0 no 0.001 0 0
2 26 PHE QB 34 yes 100.0 96.4 0.894 0.927 0.033 6 0 no 0.627 0 1
2 27 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 GLU QG 101 no 95.0 92.4 0.148 0.160 0.012 3 1 no 0.419 0 0
2 28 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
2 29 VAL QG 168 no 70.0 97.9 0.558 0.571 0.012 1 1 no 0.419 0 0
2 30 ARG QB 33 no 95.0 100.0 0.000 0.000 0.000 6 0 no 0.056 0 0
2 30 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 31 VAL QG 44 no 100.0 100.0 3.986 3.986 0.000 6 1 no 0.000 0 0
2 32 VAL QG 105 no 100.0 100.0 4.058 4.058 0.000 3 2 no 0.000 0 0
2 33 GLN QB 49 no 65.0 100.0 0.528 0.528 0.000 5 0 no 0.048 0 0
2 33 GLN QG 81 no 85.0 100.0 1.267 1.267 0.000 4 3 no 0.029 0 0
2 38 TRP QB 154 no 5.0 99.6 0.000 0.000 0.000 1 0 no 0.006 0 0
2 39 ARG QB 32 no 70.0 100.0 0.110 0.110 0.000 6 0 no 0.004 0 0
2 39 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 VAL QG 24 no 85.0 83.5 0.811 0.972 0.161 7 3 yes 1.012 1 6
2 41 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 VAL QG 9 no 95.0 73.8 1.831 2.481 0.650 11 3 yes 0.683 0 25
2 43 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 43 LYS QG 119 no 55.0 100.0 0.332 0.332 0.000 2 0 no 0.011 0 0
2 46 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
2 46 GLU QG 13 no 45.0 100.0 0.435 0.435 0.000 8 2 no 0.009 0 0
2 48 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
2 49 GLU QB 30 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
2 50 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 VAL QG 76 no 90.0 100.0 0.562 0.562 0.000 4 2 no 0.011 0 0
2 53 VAL QG 153 no 30.0 16.0 0.008 0.051 0.042 1 0 no 0.513 0 2
2 55 VAL QG 43 no 60.0 23.2 0.149 0.644 0.494 6 1 yes 1.442 4 12
2 56 LYS QB 116 no 25.0 100.0 0.045 0.045 0.000 2 0 no 0.000 0 0
2 56 LYS QG 152 no 20.0 100.0 0.020 0.020 0.000 1 0 no 0.010 0 0
2 58 GLU QB 29 no 95.0 100.0 0.300 0.300 0.000 6 0 no 0.010 0 0
2 58 GLU QG 48 no 20.0 100.0 0.007 0.007 0.000 5 0 no 0.005 0 0
2 59 PHE QB 28 yes 100.0 100.0 0.484 0.484 0.000 6 0 no 0.000 0 0
2 59 PHE QD 167 no 100.0 65.3 6.554 10.036 3.481 1 1 yes 2.260 17 20
2 60 ASP QB 27 no 95.0 31.9 0.000 0.001 0.000 6 0 no 0.105 0 0
2 61 GLU QB 1 no 55.0 98.7 0.933 0.945 0.012 13 2 no 0.171 0 0
2 61 GLU QG 60 no 55.0 99.9 0.065 0.065 0.000 4 0 no 0.023 0 0
2 62 CYS QB 3 no 100.0 100.0 1.848 1.848 0.000 13 3 no 0.025 0 0
2 63 ARG QB 88 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.010 0 0
2 63 ARG QG 54 no 45.0 100.0 0.528 0.528 0.000 5 2 no 0.031 0 0
2 64 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 ILE QG 151 no 30.0 99.9 0.111 0.111 0.000 1 0 no 0.050 0 0
2 66 GLY QA 150 no 95.0 100.0 0.904 0.904 0.000 1 0 no 0.000 0 0
2 67 GLU QB 59 no 95.0 100.0 0.258 0.258 0.000 4 0 no 0.005 0 0
2 67 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 68 GLU QG 87 no 30.0 100.0 0.051 0.051 0.000 3 0 no 0.003 0 0
2 70 GLY QA 148 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.010 0 0
2 71 ILE QG 112 no 55.0 92.2 0.015 0.016 0.001 2 0 no 0.094 0 0
2 73 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
2 73 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 74 ARG QB 147 no 85.0 100.0 0.188 0.188 0.000 1 0 no 0.019 0 0
2 74 ARG QG 146 no 80.0 99.8 0.141 0.141 0.000 1 0 no 0.065 0 0
2 75 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 76 VAL QG 7 no 60.0 24.0 0.194 0.810 0.616 11 2 yes 1.543 7 10
2 77 LYS QB 20 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.014 0 0
2 77 LYS QD 139 no 85.0 55.4 4.326 7.808 3.481 2 1 yes 3.060 20 20
2 77 LYS QG 58 no 45.0 100.0 0.074 0.074 0.000 4 0 no 0.020 0 0
2 79 MET QB 19 no 100.0 100.0 0.131 0.131 0.000 7 0 no 0.000 0 0
2 79 MET QG 23 no 100.0 100.0 2.964 2.964 0.000 7 3 no 0.025 0 0
2 80 VAL QG 16 no 100.0 100.0 2.845 2.845 0.000 8 3 no 0.877 0 2
2 81 GLU QB 86 no 80.0 98.3 0.153 0.156 0.003 3 0 no 0.102 0 0
2 81 GLU QG 52 no 80.0 100.0 0.806 0.806 0.000 5 1 no 0.466 0 0
2 85 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 85 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
2 86 VAL QG 100 no 100.0 100.0 0.653 0.653 0.000 3 1 no 0.023 0 0
2 87 GLY QA 144 no 60.0 100.0 0.064 0.064 0.000 1 0 no 0.023 0 0
2 88 GLY QA 85 no 65.0 100.0 0.099 0.099 0.000 3 0 no 0.000 0 0
2 89 TRP QB 108 no 10.0 98.3 0.000 0.000 0.000 2 0 no 0.013 0 0
2 90 VAL QG 5 no 100.0 93.6 1.640 1.753 0.113 12 4 no 0.791 0 4
2 91 ASP QB 141 no 80.0 95.9 0.093 0.097 0.004 2 2 no 0.283 0 0
2 92 LEU QB 47 no 5.0 36.4 0.001 0.003 0.002 5 0 no 0.157 0 0
2 92 LEU QD 15 no 100.0 99.9 1.283 1.284 0.001 8 3 no 0.091 0 0
2 93 LYS QB 57 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.192 0 0
2 93 LYS QG 75 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.262 0 0
2 94 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
2 96 GLU QB 56 no 65.0 100.0 0.048 0.048 0.000 4 0 no 0.000 0 0
2 96 GLU QG 73 no 35.0 100.0 0.314 0.314 0.000 4 2 no 0.014 0 0
2 98 LYS QD 143 no 75.0 99.9 0.915 0.916 0.001 1 0 no 0.110 0 0
2 98 LYS QG 107 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
2 99 VAL QG 99 no 100.0 100.0 1.126 1.126 0.000 3 1 no 0.036 0 0
stop_
save_
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